data_nef_c19602_2mgt save_entry_information _nef_nmr_meta_data.sf_category nef_nmr_meta_data _nef_nmr_meta_data.sf_framecode entry_information _nef_nmr_meta_data.format_name nmr_exchange_format _nef_nmr_meta_data.format_version 1.1 loop_ _nef_related_entries.database_name _nef_related_entries.database_accession_code PDB 2mgt stop_ save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly loop_ _nef_covalent_links.chain_code_1 _nef_covalent_links.sequence_code_1 _nef_covalent_links.residue_name_1 _nef_covalent_links.atom_name_1 _nef_covalent_links.chain_code_2 _nef_covalent_links.sequence_code_2 _nef_covalent_links.residue_name_2 _nef_covalent_links.atom_name_2 1 1 ACE C 1 2 ASP N 1 17 LYS C 1 18 NH2 N 2 1 ACE C 2 2 ASP N 2 17 LYS C 2 18 NH2 N 1 12 GLU OE1 3 1 ZN ZN 2 15 HIS NE2 3 1 ZN ZN 1 15 HIS NE2 3 1 ZN ZN 2 12 GLU OE2 3 1 ZN ZN 1 12 GLU OE2 3 1 ZN ZN 2 12 GLU OE1 3 1 ZN ZN stop_ loop_ _nef_sequence.index _nef_sequence.chain_code _nef_sequence.sequence_code _nef_sequence.residue_name _nef_sequence.linking _nef_sequence.residue_variant _nef_sequence.cis_peptide 1 A 0 ACE start . . 2 A 1 ASP middle -H2 . 3 A 2 ALA middle . . 4 A 3 GLU middle . . 5 A 4 PHE middle . . 6 A 5 ARG middle . . 7 A 6 ARG middle . . 8 A 7 ASP middle . . 9 A 8 SER middle . . 10 A 9 GLY middle . false 11 A 10 TYR middle . true 12 A 11 GLU middle . . 13 A 12 VAL middle . . 14 A 13 HIS middle . . 15 A 14 HIS middle -HE2 . 16 A 15 GLN middle . . 17 A 16 LYS middle -OXT . 18 A 17 NH2 end . . 19 B 0 ACE start . . 20 B 1 ASP middle -H2 . 21 B 2 ALA middle . . 22 B 3 GLU middle . . 23 B 4 PHE middle . . 24 B 5 ARG middle . . 25 B 6 ARG middle . . 26 B 7 ASP middle . . 27 B 8 SER middle . . 28 B 9 GLY middle . false 29 B 10 TYR middle . true 30 B 11 GLU middle . . 31 B 12 VAL middle . . 32 B 13 HIS middle . . 33 B 14 HIS middle -HE2 . 34 B 15 GLN middle . . 35 B 16 LYS middle -OXT . 36 B 17 NH2 end . . 37 C 1 ZN . . . stop_ save_ save_assigned_chem_shift_list_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chem_shift_list_1 loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty B 0 ACE H1 H 1 2.037 0.003 B 0 ACE H2 H 1 2.037 0.003 B 0 ACE H3 H 1 2.037 0.003 B 0 ACE CH3 C 13 24.400 0.020 B 1 ASP H H 1 8.370 0.005 B 1 ASP HA H 1 4.549 0.006 B 1 ASP HBy H 1 2.700 0.006 B 1 ASP HBx H 1 2.633 0.002 B 1 ASP CA C 13 54.579 0.020 B 1 ASP CB C 13 41.276 0.008 B 1 ASP N N 15 126.72 0.020 B 2 ALA H H 1 8.496 0.007 B 2 ALA HA H 1 4.231 0.005 B 2 ALA HB% H 1 1.384 0.003 B 2 ALA CA C 13 53.021 0.020 B 2 ALA CB C 13 18.906 0.020 B 2 ALA N N 15 123.82 0.020 B 3 GLU H H 1 8.369 0.009 B 3 GLU HA H 1 4.143 0.005 B 3 GLU HBx H 1 1.914 0.004 B 3 GLU HBy H 1 1.914 0.008 B 3 GLU HGy H 1 2.186 0.020 B 3 GLU HGx H 1 2.097 0.020 B 3 GLU CA C 13 56.891 0.020 B 3 GLU CB C 13 29.893 0.020 B 3 GLU CG C 13 36.145 0.020 B 3 GLU N N 15 119.34 0.020 B 4 PHE H H 1 8.183 0.005 B 4 PHE HA H 1 4.558 0.005 B 4 PHE HBy H 1 3.114 0.003 B 4 PHE HBx H 1 3.069 0.003 B 4 PHE HDx H 1 7.230 0.005 B 4 PHE HDy H 1 7.230 0.005 B 4 PHE HEx H 1 7.331 0.008 B 4 PHE HEy H 1 7.331 0.008 B 4 PHE HZ H 1 7.283 0.004 B 4 PHE CA C 13 57.911 0.020 B 4 PHE CB C 13 39.269 0.020 B 4 PHE CDx C 13 131.74 0.020 B 4 PHE CDy C 13 131.74 0.020 B 4 PHE CEx C 13 131.318 0.020 B 4 PHE CEy C 13 131.318 0.020 B 4 PHE CZ C 13 129.844 0.020 B 4 PHE N N 15 121.00 0.020 B 5 ARG H H 1 8.202 0.003 B 5 ARG HA H 1 4.222 0.008 B 5 ARG HBy H 1 1.783 0.009 B 5 ARG HBx H 1 1.694 0.009 B 5 ARG HDx H 1 3.147 0.006 B 5 ARG HDy H 1 3.147 0.006 B 5 ARG HE H 1 7.386 0.006 B 5 ARG HGy H 1 1.573 0.009 B 5 ARG HGx H 1 1.520 0.009 B 5 ARG CA C 13 55.941 0.011 B 5 ARG CB C 13 30.726 0.011 B 5 ARG CD C 13 43.114 0.011 B 5 ARG CG C 13 27.099 0.011 B 5 ARG N N 15 123.14 0.011 B 6 ARG H H 1 8.114 0.005 B 6 ARG HA H 1 4.248 0.007 B 6 ARG HBy H 1 1.844 0.004 B 6 ARG HBx H 1 1.768 0.004 B 6 ARG HDx H 1 3.148 0.006 B 6 ARG HDy H 1 3.148 0.006 B 6 ARG HE H 1 7.278 0.006 B 6 ARG HGy H 1 1.641 0.006 B 6 ARG HGx H 1 1.587 0.006 B 6 ARG CA C 13 56.035 0.011 B 6 ARG CB C 13 30.604 0.011 B 6 ARG CD C 13 43.114 0.011 B 6 ARG CG C 13 27.029 0.011 B 6 ARG N N 15 122.83 0.011 B 7 ASP H H 1 8.500 0.004 B 7 ASP HA H 1 4.635 0.006 B 7 ASP HBy H 1 2.742 0.004 B 7 ASP HBx H 1 2.697 0.004 B 7 ASP CA C 13 54.216 0.020 B 7 ASP CB C 13 41.181 0.020 B 7 ASP N N 15 121.19 0.020 B 8 SER H H 1 8.436 0.015 B 8 SER HA H 1 4.377 0.006 B 8 SER HBy H 1 3.900 0.005 B 8 SER HBx H 1 3.850 0.005 B 8 SER CA C 13 58.958 0.020 B 8 SER CB C 13 63.528 0.008 B 8 SER N N 15 116.37 0.008 B 9 GLY H H 1 8.586 0.004 B 9 GLY HAy H 1 3.947 0.006 B 9 GLY HAx H 1 3.895 0.004 B 9 GLY CA C 13 45.253 0.020 B 9 GLY N N 15 110.69 0.020 B 10 TYR H H 1 8.042 0.003 B 10 TYR HA H 1 4.501 0.010 B 10 TYR HBy H 1 3.044 0.006 B 10 TYR HBx H 1 2.972 0.005 B 10 TYR HDx H 1 7.088 0.004 B 10 TYR HDy H 1 7.088 0.004 B 10 TYR HEx H 1 6.799 0.007 B 10 TYR HEy H 1 6.799 0.007 B 10 TYR CA C 13 58.251 0.020 B 10 TYR CB C 13 38.750 0.016 B 10 TYR CDx C 13 133.129 0.020 B 10 TYR CDy C 13 133.129 0.020 B 10 TYR CEx C 13 118.018 0.020 B 10 TYR CEy C 13 118.018 0.020 B 10 TYR N N 15 120.18 0.020 B 11 GLU H H 1 8.455 0.001 B 11 GLU HA H 1 3.994 0.010 B 11 GLU HBy H 1 1.934 0.004 B 11 GLU HBx H 1 1.865 0.004 B 11 GLU HGy H 1 2.210 0.004 B 11 GLU HGx H 1 2.173 0.004 B 11 GLU CA C 13 56.472 0.020 B 11 GLU CB C 13 30.243 0.020 B 11 GLU CG C 13 36.145 0.020 B 11 GLU N N 15 122.60 0.020 B 12 VAL H H 1 8.153 0.016 B 12 VAL HA H 1 3.932 0.005 B 12 VAL HB H 1 1.950 0.002 B 12 VAL HGx% H 1 0.776 0.002 B 12 VAL HGy% H 1 0.884 0.003 B 12 VAL CA C 13 62.726 0.020 B 12 VAL CB C 13 32.461 0.020 B 12 VAL CGx C 13 20.69 0.020 B 12 VAL N N 15 121.21 0.020 B 13 HIS H H 1 8.406 0.008 B 13 HIS HA H 1 4.629 0.008 B 13 HIS HBy H 1 3.095 0.002 B 13 HIS HBx H 1 3.036 0.002 B 13 HIS HD2 H 1 7.044 0.007 B 13 HIS HE1 H 1 8.070 0.005 B 13 HIS CA C 13 55.808 0.020 B 13 HIS CB C 13 30.251 0.020 B 13 HIS CD2 C 13 119.54 0.020 B 13 HIS CE1 C 13 137.64 0.020 B 13 HIS N N 15 122.23 0.020 B 14 HIS H H 1 8.348 0.005 B 14 HIS HA H 1 4.593 0.009 B 14 HIS HBy H 1 3.123 0.004 B 14 HIS HBx H 1 3.016 0.006 B 14 HIS HD2 H 1 7.038 0.005 B 14 HIS HE1 H 1 8.018 0.005 B 14 HIS CA C 13 56.055 0.020 B 14 HIS CB C 13 30.368 0.020 B 14 HIS CD2 C 13 119.54 0.020 B 14 HIS CE1 C 13 137.64 0.020 B 14 HIS N N 15 121.11 0.020 B 15 GLN H H 1 8.573 0.007 B 15 GLN HA H 1 4.307 0.004 B 15 GLN HBy H 1 2.107 0.004 B 15 GLN HBx H 1 1.987 0.004 B 15 GLN HE2y H 1 7.648 0.004 B 15 GLN HE2x H 1 6.972 0.004 B 15 GLN HGx H 1 2.357 0.007 B 15 GLN HGy H 1 2.357 0.007 B 15 GLN CA C 13 55.729 0.020 B 15 GLN CB C 13 29.224 0.020 B 15 GLN CG C 13 33.538 0.020 B 15 GLN N N 15 122.17 0.020 B 16 LYS H H 1 8.588 0.006 B 16 LYS HA H 1 4.262 0.004 B 16 LYS HBy H 1 1.860 0.009 B 16 LYS HBx H 1 1.785 0.010 B 16 LYS HDx H 1 1.694 0.006 B 16 LYS HDy H 1 1.694 0.006 B 16 LYS HEx H 1 2.987 0.004 B 16 LYS HEy H 1 2.987 0.004 B 16 LYS HGy H 1 1.486 0.004 B 16 LYS HGx H 1 1.439 0.005 B 16 LYS CA C 13 56.193 0.024 B 16 LYS CB C 13 32.953 0.024 B 16 LYS CD C 13 28.928 0.020 B 16 LYS CE C 13 41.772 0.020 B 16 LYS CG C 13 24.836 0.020 B 16 LYS N N 15 123.71 0.020 stop_ save_ save_Assigned_chemical_shifts_2 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode Assigned_chemical_shifts_2 loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty B 0 ACE H1 H 1 2.03 0.003 B 0 ACE H2 H 1 2.03 0.003 B 0 ACE H3 H 1 2.03 0.003 B 0 ACE CH3 C 13 24.359 0.020 B 1 ASP H H 1 8.414 0.005 B 1 ASP HA H 1 4.556 0.006 B 1 ASP HBy H 1 2.701 0.006 B 1 ASP HBx H 1 2.651 0.002 B 1 ASP CA C 13 54.513 0.020 B 1 ASP CB C 13 41.166 0.008 B 1 ASP N N 15 126.92 0.008 B 2 ALA H H 1 8.537 0.007 B 2 ALA HA H 1 4.220 0.005 B 2 ALA HB% H 1 1.388 0.003 B 2 ALA CA C 13 53.140 0.020 B 2 ALA CB C 13 18.923 0.020 B 2 ALA N N 15 123.84 0.020 B 3 GLU H H 1 8.393 0.009 B 3 GLU HA H 1 4.142 0.005 B 3 GLU HBx H 1 1.920 0.004 B 3 GLU HBy H 1 1.920 0.008 B 3 GLU HGy H 1 2.197 0.020 B 3 GLU HGx H 1 2.104 0.020 B 3 GLU CA C 13 56.954 0.020 B 3 GLU CB C 13 29.793 0.020 B 3 GLU CG C 13 36.028 0.020 B 3 GLU N N 15 119.47 0.020 B 4 PHE H H 1 8.208 0.005 B 4 PHE HA H 1 4.541 0.005 B 4 PHE HBy H 1 3.119 0.003 B 4 PHE HBx H 1 3.067 0.003 B 4 PHE HDx H 1 7.212 0.005 B 4 PHE HDy H 1 7.212 0.005 B 4 PHE HEx H 1 7.303 0.008 B 4 PHE HEy H 1 7.303 0.008 B 4 PHE HZ H 1 7.255 0.004 B 4 PHE CA C 13 58.159 0.020 B 4 PHE CB C 13 39.177 0.020 B 4 PHE CDx C 13 131.72 0.020 B 4 PHE CDy C 13 131.72 0.020 B 4 PHE CEx C 13 131.371 0.020 B 4 PHE CEy C 13 131.371 0.020 B 4 PHE CZ C 13 129.798 0.020 B 4 PHE N N 15 121.12 0.020 B 5 ARG H H 1 8.201 0.003 B 5 ARG HA H 1 4.201 0.008 B 5 ARG HBy H 1 1.793 0.009 B 5 ARG HBx H 1 1.701 0.009 B 5 ARG HDx H 1 3.138 0.006 B 5 ARG HDy H 1 3.138 0.006 B 5 ARG HE H 1 7.293 0.006 B 5 ARG HGy H 1 1.577 0.009 B 5 ARG HGx H 1 1.515 0.009 B 5 ARG CA C 13 56.36 0.011 B 5 ARG CB C 13 30.663 0.011 B 5 ARG CD C 13 43.104 0.011 B 5 ARG CG C 13 27.321 0.011 B 5 ARG N N 15 123.11 0.011 B 6 ARG H H 1 8.39 0.005 B 6 ARG HA H 1 4.226 0.007 B 6 ARG HBy H 1 1.852 0.004 B 6 ARG HBx H 1 1.782 0.004 B 6 ARG HDx H 1 3.146 0.006 B 6 ARG HDy H 1 3.146 0.006 B 6 ARG HE H 1 7.290 0.006 B 6 ARG HGy H 1 1.647 0.006 B 6 ARG HGx H 1 1.577 0.006 B 6 ARG CA C 13 56.112 0.011 B 6 ARG CB C 13 30.546 0.011 B 6 ARG CD C 13 43.14 0.011 B 6 ARG CG C 13 27.132 0.011 B 6 ARG N N 15 122.67 0.011 B 7 ASP H H 1 8.494 0.004 B 7 ASP HA H 1 4.649 0.006 B 7 ASP HBy H 1 2.760 0.004 B 7 ASP HBx H 1 2.701 0.004 B 7 ASP CA C 13 54.146 0.020 B 7 ASP N N 15 121.31 0.020 B 8 SER H H 1 8.454 0.015 B 8 SER HA H 1 4.354 0.006 B 8 SER HBy H 1 3.908 0.005 B 8 SER HBx H 1 3.841 0.005 B 8 SER CA C 13 58.856 0.020 B 8 SER CB C 13 63.447 0.008 B 8 SER N N 15 116.90 0.008 B 9 GLY H H 1 8.570 0.004 B 9 GLY HAx H 1 3.918 0.006 B 9 GLY HAy H 1 3.918 0.004 B 9 GLY CA C 13 45.117 0.020 B 9 GLY N N 15 110.80 0.020 B 10 TYR H H 1 8.058 0.003 B 10 TYR HA H 1 4.485 0.010 B 10 TYR HBy H 1 3.040 0.006 B 10 TYR HBx H 1 2.954 0.005 B 10 TYR HDx H 1 7.070 0.004 B 10 TYR HDy H 1 7.070 0.004 B 10 TYR HEx H 1 6.776 0.007 B 10 TYR HEy H 1 6.776 0.007 B 10 TYR CA C 13 58.245 0.020 B 10 TYR CB C 13 38.924 0.016 B 10 TYR CDx C 13 133.111 0.020 B 10 TYR CDy C 13 133.111 0.020 B 10 TYR CEx C 13 117.97 0.020 B 10 TYR CEy C 13 117.97 0.020 B 10 TYR N N 15 120.23 0.020 B 11 GLU H H 1 8.467 0.001 B 11 GLU HA H 1 4.200 0.010 B 11 GLU HBy H 1 1.920 0.004 B 11 GLU HBx H 1 1.879 0.004 B 11 GLU HGx H 1 2.206 0.004 B 11 GLU HGy H 1 2.206 0.004 B 11 GLU CA C 13 55.98 0.020 B 11 GLU CB C 13 29.920 0.020 B 11 GLU CG C 13 35.78 0.020 B 12 VAL H H 1 8.210 0.016 B 12 VAL HA H 1 3.931 0.005 B 12 VAL HB H 1 1.954 0.002 B 12 VAL HGx% H 1 0.759 0.002 B 12 VAL HGy% H 1 0.868 0.003 B 12 VAL CA C 13 62.619 0.020 B 12 VAL CB C 13 32.320 0.020 B 12 VAL CGx C 13 20.63 0.020 B 12 VAL CGy C 13 20.69 0.020 B 13 HIS H H 1 8.410 0.008 B 13 HIS HA H 1 4.611 0.008 B 13 HIS HBx H 1 3.125 0.002 B 13 HIS HBy H 1 3.125 0.002 B 13 HIS HD2 H 1 6.969 0.007 B 13 HIS HE1 H 1 7.890 0.005 B 13 HIS CA C 13 55.94 0.020 B 14 HIS H H 1 8.420 0.005 B 14 HIS HA H 1 4.571 0.009 B 14 HIS HBy H 1 3.151 0.004 B 14 HIS HBx H 1 3.099 0.006 B 14 HIS HD2 H 1 6.969 0.005 B 14 HIS HE1 H 1 7.890 0.005 B 14 HIS CA C 13 55.962 0.020 B 15 GLN H H 1 8.535 0.007 B 15 GLN HA H 1 4.328 0.004 B 15 GLN HBy H 1 2.116 0.004 B 15 GLN HBx H 1 2.000 0.004 B 15 GLN HE2y H 1 7.668 0.004 B 15 GLN HE2x H 1 6.996 0.004 B 15 GLN HGx H 1 2.368 0.007 B 15 GLN HGy H 1 2.368 0.007 B 15 GLN CA C 13 55.690 0.020 B 15 GLN CB C 13 29.436 0.020 B 15 GLN CG C 13 33.549 0.020 B 16 LYS H H 1 8.630 0.006 B 16 LYS HA H 1 4.252 0.004 B 16 LYS HBy H 1 1.839 0.009 B 16 LYS HBx H 1 1.792 0.010 B 16 LYS HDx H 1 1.692 0.006 B 16 LYS HDy H 1 1.692 0.006 B 16 LYS HEx H 1 2.999 0.004 B 16 LYS HEy H 1 2.999 0.004 B 16 LYS HGy H 1 1.492 0.004 B 16 LYS HGx H 1 1.443 0.005 B 16 LYS CA C 13 56.284 0.024 B 16 LYS CB C 13 32.944 0.024 B 16 LYS CD C 13 28.891 0.020 B 16 LYS CE C 13 41.734 0.020 B 16 LYS CG C 13 24.848 0.020 B 16 LYS N N 15 123.83 0.020 B 17 NH2 HNy H 1 7.833 0.002 B 17 NH2 HNx H 1 7.288 0.004 stop_ save_ save_Assigned_chemical_shifts_3 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode Assigned_chemical_shifts_3 loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty B 0 ACE H1 H 1 2.03 0.003 B 0 ACE H2 H 1 2.03 0.003 B 0 ACE H3 H 1 2.03 0.003 B 0 ACE CH3 C 13 24.359 0.020 B 1 ASP H H 1 8.414 0.005 B 1 ASP HA H 1 4.556 0.006 B 1 ASP HBy H 1 2.701 0.006 B 1 ASP HBx H 1 2.651 0.002 B 1 ASP CA C 13 54.513 0.020 B 1 ASP CB C 13 41.166 0.008 B 1 ASP N N 15 126.92 0.008 B 2 ALA H H 1 8.537 0.007 B 2 ALA HA H 1 4.220 0.005 B 2 ALA HB% H 1 1.388 0.003 B 2 ALA CA C 13 53.140 0.020 B 2 ALA CB C 13 18.923 0.020 B 2 ALA N N 15 123.84 0.020 B 3 GLU H H 1 8.393 0.009 B 3 GLU HA H 1 4.142 0.005 B 3 GLU HBx H 1 1.920 0.004 B 3 GLU HBy H 1 1.920 0.008 B 3 GLU HGy H 1 2.197 0.020 B 3 GLU HGx H 1 2.104 0.020 B 3 GLU CA C 13 56.954 0.020 B 3 GLU CB C 13 29.793 0.020 B 3 GLU CG C 13 36.028 0.020 B 3 GLU N N 15 119.47 0.020 B 4 PHE H H 1 8.208 0.005 B 4 PHE HA H 1 4.541 0.005 B 4 PHE HBy H 1 3.119 0.003 B 4 PHE HBx H 1 3.067 0.003 B 4 PHE HDx H 1 7.212 0.005 B 4 PHE HDy H 1 7.212 0.005 B 4 PHE HEx H 1 7.303 0.008 B 4 PHE HEy H 1 7.303 0.008 B 4 PHE HZ H 1 7.255 0.004 B 4 PHE CA C 13 58.159 0.020 B 4 PHE CB C 13 39.177 0.020 B 4 PHE CDx C 13 131.72 0.020 B 4 PHE CDy C 13 131.72 0.020 B 4 PHE CEx C 13 131.371 0.020 B 4 PHE CEy C 13 131.371 0.020 B 4 PHE CZ C 13 129.798 0.020 B 4 PHE N N 15 121.12 0.020 B 5 ARG H H 1 8.201 0.003 B 5 ARG HA H 1 4.201 0.008 B 5 ARG HBy H 1 1.793 0.009 B 5 ARG HBx H 1 1.701 0.009 B 5 ARG HDx H 1 3.138 0.006 B 5 ARG HDy H 1 3.138 0.006 B 5 ARG HE H 1 7.293 0.006 B 5 ARG HGy H 1 1.577 0.009 B 5 ARG HGx H 1 1.515 0.009 B 5 ARG CA C 13 56.36 0.011 B 5 ARG CB C 13 30.663 0.011 B 5 ARG CD C 13 43.104 0.011 B 5 ARG CG C 13 27.321 0.011 B 5 ARG N N 15 123.11 0.011 B 6 ARG H H 1 8.39 0.005 B 6 ARG HA H 1 4.226 0.007 B 6 ARG HBy H 1 1.852 0.004 B 6 ARG HBx H 1 1.782 0.004 B 6 ARG HDx H 1 3.146 0.006 B 6 ARG HDy H 1 3.146 0.006 B 6 ARG HE H 1 7.290 0.006 B 6 ARG HGy H 1 1.647 0.006 B 6 ARG HGx H 1 1.577 0.006 B 6 ARG CA C 13 56.112 0.011 B 6 ARG CB C 13 30.546 0.011 B 6 ARG CD C 13 43.14 0.011 B 6 ARG CG C 13 27.132 0.011 B 6 ARG N N 15 122.67 0.011 B 7 ASP H H 1 8.494 0.004 B 7 ASP HA H 1 4.649 0.006 B 7 ASP HBy H 1 2.760 0.004 B 7 ASP HBx H 1 2.701 0.004 B 7 ASP CA C 13 54.146 0.020 B 7 ASP N N 15 121.31 0.020 B 8 SER H H 1 8.454 0.015 B 8 SER HA H 1 4.354 0.006 B 8 SER HBy H 1 3.908 0.005 B 8 SER HBx H 1 3.841 0.005 B 8 SER CA C 13 58.856 0.020 B 8 SER CB C 13 63.447 0.008 B 8 SER N N 15 116.90 0.008 B 9 GLY H H 1 8.570 0.004 B 9 GLY HAx H 1 4.010 0.006 B 9 GLY HAy H 1 4.010 0.004 B 9 GLY CA C 13 44.92 0.020 B 9 GLY N N 15 110.80 0.020 B 10 TYR H H 1 8.184 0.003 B 10 TYR HA H 1 4.754 0.010 B 10 TYR HBx H 1 2.794 0.006 B 10 TYR HBy H 1 2.794 0.005 B 10 TYR HDx H 1 6.982 0.004 B 10 TYR HDy H 1 6.982 0.004 B 10 TYR HEx H 1 6.764 0.007 B 10 TYR HEy H 1 6.764 0.007 B 10 TYR CA C 13 57.040 0.020 B 10 TYR CB C 13 38.966 0.016 B 10 TYR CDx C 13 132.694 0.020 B 10 TYR CDy C 13 132.694 0.020 B 10 TYR CEx C 13 118.05 0.020 B 10 TYR CEy C 13 118.05 0.020 B 10 TYR N N 15 120.23 0.020 B 11 GLU H H 1 8.229 0.001 B 11 GLU HA H 1 3.994 0.010 B 11 GLU HBy H 1 1.917 0.004 B 11 GLU HBx H 1 1.882 0.004 B 11 GLU HGx H 1 2.204 0.004 B 11 GLU HGy H 1 2.204 0.004 B 11 GLU CA C 13 56.372 0.020 B 11 GLU CB C 13 29.920 0.020 B 11 GLU CG C 13 35.78 0.020 B 12 VAL H H 1 7.781 0.016 B 12 VAL HA H 1 4.614 0.005 B 12 VAL HB H 1 2.192 0.002 B 12 VAL HGx% H 1 0.232 0.002 B 12 VAL HGy% H 1 0.873 0.003 B 12 VAL CA C 13 60.901 0.020 B 12 VAL CB C 13 30.679 0.020 B 12 VAL CGx C 13 20.63 0.020 B 13 HIS H H 1 8.410 0.008 B 13 HIS HA H 1 4.611 0.008 B 13 HIS HBx H 1 3.125 0.002 B 13 HIS HBy H 1 3.125 0.002 B 13 HIS HD2 H 1 6.983 0.007 B 13 HIS HE1 H 1 7.940 0.005 B 13 HIS CA C 13 57.04 0.020 B 13 HIS CB C 13 30.249 0.020 B 14 HIS H H 1 9.535 0.005 B 14 HIS HA H 1 4.611 0.009 B 14 HIS HBx H 1 3.032 0.004 B 14 HIS HBy H 1 3.032 0.006 B 14 HIS HD2 H 1 6.969 0.005 B 14 HIS HE1 H 1 7.890 0.005 B 14 HIS CA C 13 55.962 0.020 B 14 HIS CB C 13 30.736 0.020 B 15 GLN H H 1 8.794 0.007 B 15 GLN HA H 1 4.363 0.004 B 15 GLN HBy H 1 2.119 0.004 B 15 GLN HBx H 1 1.990 0.004 B 15 GLN HE2y H 1 7.694 0.004 B 15 GLN HE2x H 1 7.013 0.004 B 15 GLN HGy H 1 2.266 0.007 B 15 GLN HGx H 1 2.200 0.007 B 15 GLN CA C 13 55.690 0.020 B 15 GLN CB C 13 29.436 0.020 B 15 GLN CG C 13 33.350 0.020 B 16 LYS H H 1 8.742 0.006 B 16 LYS HA H 1 4.252 0.004 B 16 LYS HBy H 1 1.839 0.009 B 16 LYS HBx H 1 1.792 0.010 B 16 LYS HDx H 1 1.692 0.006 B 16 LYS HDy H 1 1.692 0.006 B 16 LYS HEx H 1 2.999 0.004 B 16 LYS HEy H 1 2.999 0.004 B 16 LYS HGy H 1 1.492 0.004 B 16 LYS HGx H 1 1.443 0.005 B 16 LYS CA C 13 56.293 0.024 B 16 LYS CB C 13 32.944 0.024 B 16 LYS CD C 13 28.891 0.020 B 16 LYS CE C 13 41.734 0.020 B 16 LYS CG C 13 24.848 0.020 B 16 LYS N N 15 123.83 0.020 B 17 NH2 HNy H 1 7.833 0.002 B 17 NH2 HNx H 1 7.288 0.004 stop_ save_ save_CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.restraint_origin noe _nef_distance_restraint_list.potential_type square-well-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 A 12 VAL HA A 5 ARG HDx 1.0 0.0 5.0 2 1 A 5 ARG HDy A 12 VAL HA 1.0 0.0 5.0 3 2 A 12 VAL HA A 4 PHE HD% 1.0 0.0 5.5 4 3 A 10 TYR HD% A 15 GLN HBx 1.0 0.0 5.5 5 4 A 10 TYR HD% A 15 GLN HGx 1.0 0.0 5.5 6 4 A 10 TYR HD% A 15 GLN HGy 1.0 0.0 5.5 7 5 A 12 VAL HA A 10 TYR HBx 1.0 0.0 5.5 8 6 A 12 VAL HA A 10 TYR HBx 1.0 0.0 4.5 9 7 A 4 PHE H A 1 ASP HBx 1.0 0.0 4.5 10 8 A 4 PHE HD% A 1 ASP HBx 1.0 0.0 4.5 11 9 A 4 PHE H A 2 ALA HB1 1.0 0.0 4.5 12 10 A 2 ALA HB1 A 6 ARG HDx 1.0 0.0 5.5 13 10 A 2 ALA HB1 A 6 ARG HDy 1.0 0.0 5.5 14 11 A 3 GLU HGx A 6 ARG HE 1.0 0.0 5.5 15 12 A 3 GLU HGx A 6 ARG HE 1.0 0.0 6.0 16 13 A 6 ARG HE A 4 PHE HA 1.0 0.0 4.5 17 14 A 4 PHE HD% A 6 ARG H 1.0 0.0 5.0 18 15 A 4 PHE HD% A 6 ARG HGx 1.0 0.0 5.0 19 16 A 4 PHE HA A 6 ARG HGx 1.0 0.0 5.5 20 17 A 4 PHE HD% A 6 ARG HBx 1.0 0.0 6.0 21 18 A 6 ARG HBx A 10 TYR HE% 1.0 0.0 4.5 22 19 A 6 ARG HGx A 10 TYR HE% 1.0 0.0 4.5 23 20 A 10 TYR HD% A 8 SER HA 1.0 0.0 6.0 24 21 A 13 HIS H A 11 GLU HGx 1.0 0.0 5.0 25 21 A 11 GLU HGy A 13 HIS H 1.0 0.0 5.0 26 22 A 13 HIS H A 11 GLU HA 1.0 0.0 4.0 27 23 A 10 TYR HE% A 9 GLY HAx 1.0 0.0 3.5 28 23 A 10 TYR HE% A 9 GLY HAy 1.0 0.0 3.5 29 24 A 10 TYR HD% A 12 VAL HG11 1.0 0.0 4.5 30 25 A 10 TYR HD% A 12 VAL HG21 1.0 0.0 5.5 31 26 A 10 TYR HE% A 12 VAL HG11 1.0 0.0 4.5 32 27 A 10 TYR HE% A 12 VAL HG21 1.0 0.0 4.5 33 28 A 12 VAL H A 14 HIS H 1.0 0.0 4.5 34 29 A 1 ASP HBx A 2 ALA H 1.0 0.0 4.5 35 30 A 2 ALA H A 1 ASP HA 1.0 0.0 3.5 36 31 A 1 ASP HBx A 2 ALA H 1.0 0.0 3.5 37 32 A 2 ALA HB1 A 1 ASP HA 1.0 0.0 5.5 38 33 A 2 ALA HB1 A 1 ASP HBx 1.0 0.0 5.5 39 34 A 2 ALA HB1 A 3 GLU HGx 1.0 0.0 5.5 40 35 A 2 ALA HA A 3 GLU H 1.0 0.0 3.5 41 36 A 2 ALA HB1 A 3 GLU HGx 1.0 0.0 4.0 42 37 A 2 ALA HB1 A 3 GLU H 1.0 0.0 3.5 43 38 A 4 PHE HD% A 3 GLU HGx 1.0 0.0 4.5 44 39 A 4 PHE H A 3 GLU HA 1.0 0.0 3.5 45 40 A 4 PHE HD% A 3 GLU HA 1.0 0.0 5.0 46 41 A 4 PHE H A 3 GLU HGx 1.0 0.0 5.5 47 42 A 4 PHE H A 3 GLU HBx 1.0 0.0 3.5 48 42 A 4 PHE H A 3 GLU HBy 1.0 0.0 3.5 49 43 A 4 PHE HD% A 3 GLU HBx 1.0 0.0 4.5 50 43 A 4 PHE HD% A 3 GLU HBy 1.0 0.0 4.5 51 44 A 4 PHE HD% A 3 GLU HGx 1.0 0.0 5.5 52 45 A 4 PHE HA A 3 GLU HA 1.0 0.0 5.5 53 46 A 4 PHE H A 3 GLU HGx 1.0 0.0 3.5 54 47 A 3 GLU H A 4 PHE HE% 1.0 0.0 5.5 55 48 A 4 PHE HD% A 3 GLU H 1.0 0.0 5.5 56 49 A 4 PHE H A 3 GLU H 1.0 0.0 3.5 57 50 A 4 PHE HA A 5 ARG H 1.0 0.0 3.5 58 51 A 4 PHE HA A 5 ARG HBx 1.0 0.0 5.5 59 52 A 6 ARG H A 5 ARG HA 1.0 0.0 3.5 60 53 A 6 ARG HA A 7 ASP H 1.0 0.0 3.5 61 54 A 6 ARG HA A 7 ASP HA 1.0 0.0 5.5 62 55 A 7 ASP HA A 8 SER H 1.0 0.0 3.5 63 56 A 8 SER H A 7 ASP HBx 1.0 0.0 3.5 64 56 A 8 SER H A 7 ASP HBy 1.0 0.0 3.5 65 57 A 8 SER HA A 9 GLY H 1.0 0.0 4.5 66 58 A 10 TYR H A 9 GLY HAx 1.0 0.0 3.5 67 58 A 9 GLY HAy A 10 TYR H 1.0 0.0 3.5 68 59 A 9 GLY H A 10 TYR H 1.0 0.0 4.0 69 60 A 10 TYR HBx A 11 GLU H 1.0 0.0 3.5 70 61 A 10 TYR HBx A 11 GLU H 1.0 0.0 4.5 71 62 A 10 TYR HD% A 11 GLU H 1.0 0.0 4.5 72 63 A 10 TYR HE% A 11 GLU H 1.0 0.0 4.0 73 64 A 10 TYR H A 11 GLU H 1.0 0.0 4.5 74 65 A 11 GLU H A 10 TYR HA 1.0 0.0 2.5 75 66 A 10 TYR H A 11 GLU HBx 1.0 0.0 6.0 76 67 A 11 GLU HA A 10 TYR H 1.0 0.0 4.5 77 68 A 10 TYR HD% A 11 GLU HBx 1.0 0.0 5.5 78 69 A 10 TYR HD% A 11 GLU HBx 1.0 0.0 4.5 79 70 A 10 TYR H A 11 GLU HBx 1.0 0.0 5.5 80 71 A 10 TYR HE% A 11 GLU HBx 1.0 0.0 6.0 81 72 A 11 GLU HA A 12 VAL H 1.0 0.0 3.5 82 73 A 12 VAL HA A 13 HIS H 1.0 0.0 3.5 83 74 A 13 HIS H A 12 VAL HB 1.0 0.0 3.5 84 75 A 12 VAL HG21 A 13 HIS HA 1.0 0.0 5.5 85 76 A 12 VAL HG11 A 13 HIS HA 1.0 0.0 5.0 86 77 A 12 VAL HA A 13 HIS HA 1.0 0.0 4.5 87 78 A 14 HIS HA A 15 GLN H 1.0 0.0 3.5 88 79 A 14 HIS H A 15 GLN H 1.0 0.0 3.5 89 80 A 15 GLN HA A 16 LYS H 1.0 0.0 4.5 90 81 A 16 LYS H A 15 GLN HBx 1.0 0.0 3.5 91 82 A 16 LYS H A 15 GLN HBx 1.0 0.0 3.5 92 83 A 15 GLN HGy A 16 LYS HGx 1.0 0.0 6.0 93 83 A 16 LYS HGx A 15 GLN HGx 1.0 0.0 6.0 94 84 A 1 ASP HBx A 1 ASP HA 1.0 0.0 3.5 95 85 A 3 GLU HA A 3 GLU HBx 1.0 0.0 3.5 96 85 A 3 GLU HA A 3 GLU HBy 1.0 0.0 3.5 97 86 A 4 PHE HA A 4 PHE HBx 1.0 0.0 3.5 98 86 A 4 PHE HA A 4 PHE HBy 1.0 0.0 3.5 99 87 A 5 ARG HBx A 5 ARG HA 1.0 0.0 3.0 100 88 A 6 ARG HBx A 6 ARG HA 1.0 0.0 3.0 101 89 A 8 SER HA A 8 SER HBx 1.0 0.0 3.5 102 90 A 8 SER HA A 8 SER HBx 1.0 0.0 3.5 103 91 A 10 TYR HBx A 10 TYR HA 1.0 0.0 4.5 104 92 A 10 TYR HBx A 10 TYR HA 1.0 0.0 3.5 105 93 A 15 GLN HA A 15 GLN HBx 1.0 0.0 4.5 106 94 A 15 GLN HA A 15 GLN HBx 1.0 0.0 2.5 107 95 A 1 ASP HBx A 1 ASP H 1.0 0.0 3.5 108 96 A 1 ASP HA A 1 ASP H 1.0 0.0 3.5 109 97 A 1 ASP HBx A 1 ASP H 1.0 0.0 3.5 110 98 A 2 ALA H A 2 ALA HA 1.0 0.0 3.5 111 99 A 2 ALA HB1 A 2 ALA H 1.0 0.0 3.5 112 100 A 3 GLU HGx A 3 GLU HA 1.0 0.0 4.5 113 101 A 3 GLU HGx A 3 GLU H 1.0 0.0 4.5 114 102 A 3 GLU HGx A 3 GLU HA 1.0 0.0 4.5 115 103 A 3 GLU H A 3 GLU HBx 1.0 0.0 3.5 116 103 A 3 GLU H A 3 GLU HBy 1.0 0.0 3.5 117 104 A 3 GLU HGx A 3 GLU H 1.0 0.0 4.5 118 105 A 3 GLU H A 3 GLU HA 1.0 0.0 3.5 119 106 A 4 PHE H A 4 PHE HBx 1.0 0.0 2.5 120 106 A 4 PHE H A 4 PHE HBy 1.0 0.0 2.5 121 107 A 4 PHE H A 4 PHE HE% 1.0 0.0 4.5 122 108 A 4 PHE HD% A 4 PHE H 1.0 0.0 3.5 123 109 A 4 PHE HD% A 4 PHE HA 1.0 0.0 3.5 124 110 A 4 PHE H A 4 PHE HA 1.0 0.0 3.5 125 111 A 4 PHE HD% A 4 PHE HBx 1.0 0.0 2.5 126 111 A 4 PHE HD% A 4 PHE HBy 1.0 0.0 2.5 127 112 A 5 ARG HGx A 5 ARG HE 1.0 0.0 4.5 128 113 A 5 ARG HGx A 5 ARG HE 1.0 0.0 4.5 129 114 A 5 ARG H A 5 ARG HBx 1.0 0.0 3.5 130 115 A 5 ARG HA A 5 ARG HE 1.0 0.0 2.5 131 116 A 5 ARG HBx A 5 ARG HE 1.0 0.0 5.5 132 117 A 5 ARG H A 5 ARG HGx 1.0 0.0 4.0 133 118 A 5 ARG HA A 5 ARG HDx 1.0 0.0 3.5 134 118 A 5 ARG HDy A 5 ARG HA 1.0 0.0 3.5 135 119 A 5 ARG HA A 5 ARG HGx 1.0 0.0 6.0 136 120 A 5 ARG H A 5 ARG HGx 1.0 0.0 4.5 137 121 A 5 ARG H A 5 ARG HBx 1.0 0.0 3.5 138 122 A 5 ARG H A 5 ARG HA 1.0 0.0 3.5 139 123 A 5 ARG HBx A 5 ARG HE 1.0 0.0 5.5 140 124 A 6 ARG HE A 6 ARG HA 1.0 0.0 3.5 141 125 A 6 ARG HE A 6 ARG HGx 1.0 0.0 3.5 142 126 A 6 ARG H A 6 ARG HA 1.0 0.0 3.0 143 127 A 6 ARG HBx A 6 ARG HDx 1.0 0.0 3.5 144 127 A 6 ARG HDy A 6 ARG HBx 1.0 0.0 3.5 145 128 A 6 ARG H A 6 ARG HGx 1.0 0.0 2.5 146 129 A 6 ARG H A 6 ARG HBx 1.0 0.0 3.5 147 130 A 6 ARG HDy A 6 ARG HBx 1.0 0.0 2.5 148 130 A 6 ARG HBx A 6 ARG HDx 1.0 0.0 2.5 149 131 A 6 ARG HGx A 6 ARG HA 1.0 0.0 3.0 150 132 A 6 ARG HGx A 6 ARG HDx 1.0 0.0 2.5 151 132 A 6 ARG HDy A 6 ARG HGx 1.0 0.0 2.5 152 133 A 6 ARG H A 6 ARG HBx 1.0 0.0 5.5 153 134 A 6 ARG HE A 6 ARG HGx 1.0 0.0 6.0 154 135 A 6 ARG HE A 6 ARG HBx 1.0 0.0 4.5 155 136 A 6 ARG H A 6 ARG HGx 1.0 0.0 5.5 156 137 A 6 ARG HE A 6 ARG HBx 1.0 0.0 4.5 157 138 A 7 ASP H A 7 ASP HA 1.0 0.0 3.5 158 139 A 8 SER H A 8 SER HBx 1.0 0.0 3.5 159 140 A 8 SER H A 8 SER HBx 1.0 0.0 2.5 160 141 A 8 SER HA A 8 SER H 1.0 0.0 3.0 161 142 A 9 GLY H A 9 GLY HAx 1.0 0.0 3.5 162 142 A 9 GLY HAy A 9 GLY H 1.0 0.0 3.5 163 143 A 10 TYR HBx A 10 TYR HE% 1.0 0.0 4.5 164 144 A 10 TYR HBx A 10 TYR HE% 1.0 0.0 6.0 165 145 A 10 TYR H A 10 TYR HA 1.0 0.0 3.0 166 146 A 10 TYR HBx A 10 TYR H 1.0 0.0 3.5 167 147 A 10 TYR HBx A 10 TYR H 1.0 0.0 3.0 168 148 A 10 TYR HD% A 10 TYR H 1.0 0.0 4.5 169 149 A 11 GLU H A 11 GLU HGx 1.0 0.0 4.0 170 149 A 11 GLU HGy A 11 GLU H 1.0 0.0 4.0 171 150 A 11 GLU HA A 11 GLU H 1.0 0.0 3.5 172 151 A 11 GLU H A 11 GLU HBx 1.0 0.0 3.0 173 152 A 11 GLU H A 11 GLU HBx 1.0 0.0 3.5 174 153 A 12 VAL HA A 12 VAL HG11 1.0 0.0 2.5 175 154 A 12 VAL HA A 12 VAL HG21 1.0 0.0 3.5 176 155 A 12 VAL HA A 12 VAL H 1.0 0.0 2.5 177 156 A 12 VAL HA A 12 VAL HG11 1.0 0.0 2.5 178 157 A 13 HIS HD2 A 13 HIS HBy 1.0 0.0 4.5 179 157 A 13 HIS HBx A 13 HIS HD2 1.0 0.0 4.5 180 158 A 13 HIS H A 13 HIS HBy 1.0 0.0 3.5 181 158 A 13 HIS H A 13 HIS HBx 1.0 0.0 3.5 182 159 A 13 HIS H A 13 HIS HBx 1.0 0.0 3.5 183 160 A 13 HIS H A 13 HIS HA 1.0 0.0 3.5 184 161 A 14 HIS HD2 A 14 HIS HBx 1.0 0.0 3.5 185 162 A 14 HIS HD2 A 14 HIS HBx 1.0 0.0 4.5 186 163 A 14 HIS H A 14 HIS HBx 1.0 0.0 5.5 187 164 A 14 HIS H A 14 HIS HBx 1.0 0.0 4.5 188 165 A 14 HIS H A 14 HIS HA 1.0 0.0 3.5 189 166 A 15 GLN H A 15 GLN HGx 1.0 0.0 3.5 190 166 A 15 GLN HGy A 15 GLN H 1.0 0.0 3.5 191 167 A 15 GLN H A 15 GLN HBx 1.0 0.0 3.5 192 168 A 15 GLN H A 15 GLN HBx 1.0 0.0 3.5 193 169 A 15 GLN H A 15 GLN HA 1.0 0.0 3.0 194 170 A 15 GLN HA A 15 GLN HGx 1.0 0.0 4.5 195 170 A 15 GLN HGy A 15 GLN HA 1.0 0.0 4.5 196 171 A 15 GLN HE2x A 15 GLN HGx 1.0 0.0 3.5 197 171 A 15 GLN HGy A 15 GLN HE2x 1.0 0.0 3.5 198 172 A 16 LYS HBx A 16 LYS HEx 1.0 0.0 5.5 199 172 A 16 LYS HBx A 16 LYS HEy 1.0 0.0 5.5 200 173 A 16 LYS HBx A 16 LYS HEy 1.0 0.0 5.5 201 173 A 16 LYS HBx A 16 LYS HEx 1.0 0.0 5.5 202 174 A 16 LYS HGx A 16 LYS HEx 1.0 0.0 4.5 203 174 A 16 LYS HEy A 16 LYS HGx 1.0 0.0 4.5 204 175 A 16 LYS HEy A 16 LYS HGx 1.0 0.0 4.5 205 175 A 16 LYS HGx A 16 LYS HEx 1.0 0.0 4.5 206 176 A 16 LYS HDy A 16 LYS HEx 1.0 0.0 3.5 207 176 A 16 LYS HDx A 16 LYS HEx 1.0 0.0 3.5 208 176 A 16 LYS HEy A 16 LYS HDx 1.0 0.0 3.5 209 176 A 16 LYS HEy A 16 LYS HDy 1.0 0.0 3.5 210 177 A 16 LYS H A 16 LYS HBx 1.0 0.0 4.5 211 178 A 16 LYS H A 16 LYS HBx 1.0 0.0 4.5 212 179 A 16 LYS H A 16 LYS HA 1.0 0.0 3.5 213 180 B 12 VAL HA B 5 ARG HDx 1.0 0.0 5.0 214 180 B 5 ARG HDy B 12 VAL HA 1.0 0.0 5.0 215 181 B 12 VAL HA B 4 PHE HD% 1.0 0.0 5.5 216 182 B 10 TYR HD% B 15 GLN HBy 1.0 0.0 5.5 217 183 B 10 TYR HD% B 15 GLN HGy 1.0 0.0 5.5 218 183 B 10 TYR HD% B 15 GLN HGx 1.0 0.0 5.5 219 184 B 12 VAL HA B 10 TYR HBx 1.0 0.0 5.5 220 185 B 12 VAL HA B 10 TYR HBx 1.0 0.0 4.5 221 186 B 4 PHE H B 1 ASP HBy 1.0 0.0 4.5 222 187 B 4 PHE HD% B 1 ASP HBy 1.0 0.0 4.5 223 188 B 4 PHE H B 2 ALA HB% 1.0 0.0 4.5 224 189 B 2 ALA HB% B 6 ARG HDx 1.0 0.0 5.5 225 189 B 2 ALA HB% B 6 ARG HDy 1.0 0.0 5.5 226 190 B 3 GLU HGy B 6 ARG HE 1.0 0.0 5.5 227 191 B 3 GLU HGy B 6 ARG HE 1.0 0.0 6.0 228 192 B 6 ARG HE B 4 PHE HA 1.0 0.0 4.5 229 193 B 4 PHE HD% B 6 ARG H 1.0 0.0 5.0 230 194 B 4 PHE HD% B 6 ARG HGy 1.0 0.0 5.0 231 195 B 4 PHE HA B 6 ARG HGy 1.0 0.0 5.5 232 196 B 4 PHE HD% B 6 ARG HBy 1.0 0.0 6.0 233 197 B 6 ARG HBy B 10 TYR HE% 1.0 0.0 4.5 234 198 B 6 ARG HGy B 10 TYR HE% 1.0 0.0 4.5 235 199 B 10 TYR HD% B 8 SER HA 1.0 0.0 6.0 236 200 B 13 HIS H B 11 GLU HGx 1.0 0.0 5.0 237 200 B 11 GLU HGy B 13 HIS H 1.0 0.0 5.0 238 201 B 13 HIS H B 11 GLU HA 1.0 0.0 4.0 239 202 B 10 TYR HE% B 9 GLY HAx 1.0 0.0 3.5 240 202 B 10 TYR HE% B 9 GLY HAy 1.0 0.0 3.5 241 203 B 10 TYR HD% B 12 VAL HGx% 1.0 0.0 4.5 242 204 B 10 TYR HD% B 12 VAL HGy% 1.0 0.0 5.5 243 205 B 10 TYR HE% B 12 VAL HGx% 1.0 0.0 4.5 244 206 B 10 TYR HE% B 12 VAL HGy% 1.0 0.0 4.5 245 207 B 12 VAL H B 14 HIS H 1.0 0.0 4.5 246 208 B 1 ASP HBy B 2 ALA H 1.0 0.0 4.5 247 209 B 2 ALA H B 1 ASP HA 1.0 0.0 3.5 248 210 B 1 ASP HBy B 2 ALA H 1.0 0.0 3.5 249 211 B 2 ALA HB% B 1 ASP HA 1.0 0.0 5.5 250 212 B 2 ALA HB% B 1 ASP HBy 1.0 0.0 5.5 251 213 B 2 ALA HB% B 3 GLU HGy 1.0 0.0 5.5 252 214 B 2 ALA HA B 3 GLU H 1.0 0.0 3.5 253 215 B 2 ALA HB% B 3 GLU HGy 1.0 0.0 4.0 254 216 B 2 ALA HB% B 3 GLU H 1.0 0.0 3.5 255 217 B 4 PHE HD% B 3 GLU HGy 1.0 0.0 4.5 256 218 B 4 PHE H B 3 GLU HA 1.0 0.0 3.5 257 219 B 4 PHE HD% B 3 GLU HA 1.0 0.0 5.0 258 220 B 4 PHE H B 3 GLU HGy 1.0 0.0 5.5 259 221 B 4 PHE H B 3 GLU HBx 1.0 0.0 3.5 260 221 B 4 PHE H B 3 GLU HBy 1.0 0.0 3.5 261 222 B 4 PHE HD% B 3 GLU HBx 1.0 0.0 4.5 262 222 B 4 PHE HD% B 3 GLU HBy 1.0 0.0 4.5 263 223 B 4 PHE HD% B 3 GLU HGy 1.0 0.0 5.5 264 224 B 4 PHE HA B 3 GLU HA 1.0 0.0 5.5 265 225 B 4 PHE H B 3 GLU HGy 1.0 0.0 3.5 266 226 B 3 GLU H B 4 PHE HE% 1.0 0.0 5.5 267 227 B 4 PHE HD% B 3 GLU H 1.0 0.0 5.5 268 228 B 4 PHE H B 3 GLU H 1.0 0.0 3.5 269 229 B 4 PHE HA B 5 ARG H 1.0 0.0 3.5 270 230 B 4 PHE HA B 5 ARG HBy 1.0 0.0 5.5 271 231 B 6 ARG H B 5 ARG HA 1.0 0.0 3.5 272 232 B 6 ARG HA B 7 ASP H 1.0 0.0 3.5 273 233 B 6 ARG HA B 7 ASP HA 1.0 0.0 5.5 274 234 B 7 ASP HA B 8 SER H 1.0 0.0 3.5 275 235 B 8 SER H B 7 ASP HBy 1.0 0.0 3.5 276 235 B 8 SER H B 7 ASP HBx 1.0 0.0 3.5 277 236 B 8 SER HA B 9 GLY H 1.0 0.0 4.5 278 237 B 10 TYR H B 9 GLY HAx 1.0 0.0 3.5 279 237 B 9 GLY HAy B 10 TYR H 1.0 0.0 3.5 280 238 B 9 GLY H B 10 TYR H 1.0 0.0 4.0 281 239 B 10 TYR HBx B 11 GLU H 1.0 0.0 3.5 282 240 B 10 TYR HBx B 11 GLU H 1.0 0.0 4.5 283 241 B 10 TYR HD% B 11 GLU H 1.0 0.0 4.5 284 242 B 10 TYR HE% B 11 GLU H 1.0 0.0 4.0 285 243 B 10 TYR H B 11 GLU H 1.0 0.0 4.5 286 244 B 11 GLU H B 10 TYR HA 1.0 0.0 2.5 287 245 B 10 TYR H B 11 GLU HBy 1.0 0.0 6.0 288 246 B 11 GLU HA B 10 TYR H 1.0 0.0 4.5 289 247 B 10 TYR HD% B 11 GLU HBy 1.0 0.0 5.5 290 248 B 10 TYR HD% B 11 GLU HBy 1.0 0.0 4.5 291 249 B 10 TYR H B 11 GLU HBy 1.0 0.0 5.5 292 250 B 10 TYR HE% B 11 GLU HBy 1.0 0.0 6.0 293 251 B 11 GLU HA B 12 VAL H 1.0 0.0 3.5 294 252 B 12 VAL HA B 13 HIS H 1.0 0.0 3.5 295 253 B 13 HIS H B 12 VAL HB 1.0 0.0 3.5 296 254 B 12 VAL HGy% B 13 HIS HA 1.0 0.0 5.5 297 255 B 12 VAL HGx% B 13 HIS HA 1.0 0.0 5.0 298 256 B 12 VAL HA B 13 HIS HA 1.0 0.0 4.5 299 257 B 14 HIS HA B 15 GLN H 1.0 0.0 3.5 300 258 B 14 HIS H B 15 GLN H 1.0 0.0 3.5 301 259 B 15 GLN HA B 16 LYS H 1.0 0.0 4.5 302 260 B 16 LYS H B 15 GLN HBy 1.0 0.0 3.5 303 261 B 16 LYS H B 15 GLN HBy 1.0 0.0 3.5 304 262 B 15 GLN HGx B 16 LYS HGy 1.0 0.0 6.0 305 262 B 16 LYS HGy B 15 GLN HGy 1.0 0.0 6.0 306 263 B 1 ASP HBy B 1 ASP HA 1.0 0.0 3.5 307 264 B 3 GLU HA B 3 GLU HBx 1.0 0.0 3.5 308 264 B 3 GLU HA B 3 GLU HBy 1.0 0.0 3.5 309 265 B 4 PHE HA B 4 PHE HBy 1.0 0.0 3.5 310 265 B 4 PHE HA B 4 PHE HBx 1.0 0.0 3.5 311 266 B 5 ARG HBy B 5 ARG HA 1.0 0.0 3.0 312 267 B 6 ARG HBy B 6 ARG HA 1.0 0.0 3.0 313 268 B 8 SER HA B 8 SER HBy 1.0 0.0 3.5 314 269 B 8 SER HA B 8 SER HBy 1.0 0.0 3.5 315 270 B 10 TYR HBx B 10 TYR HA 1.0 0.0 4.5 316 271 B 10 TYR HBx B 10 TYR HA 1.0 0.0 3.5 317 272 B 15 GLN HA B 15 GLN HBy 1.0 0.0 4.5 318 273 B 15 GLN HA B 15 GLN HBy 1.0 0.0 2.5 319 274 B 1 ASP HBy B 1 ASP H 1.0 0.0 3.5 320 275 B 1 ASP HA B 1 ASP H 1.0 0.0 3.5 321 276 B 1 ASP HBy B 1 ASP H 1.0 0.0 3.5 322 277 B 2 ALA H B 2 ALA HA 1.0 0.0 3.5 323 278 B 2 ALA HB% B 2 ALA H 1.0 0.0 3.5 324 279 B 3 GLU HGy B 3 GLU HA 1.0 0.0 4.5 325 280 B 3 GLU HGy B 3 GLU H 1.0 0.0 4.5 326 281 B 3 GLU HGy B 3 GLU HA 1.0 0.0 4.5 327 282 B 3 GLU H B 3 GLU HBx 1.0 0.0 3.5 328 282 B 3 GLU H B 3 GLU HBy 1.0 0.0 3.5 329 283 B 3 GLU HGy B 3 GLU H 1.0 0.0 4.5 330 284 B 3 GLU H B 3 GLU HA 1.0 0.0 3.5 331 285 B 4 PHE H B 4 PHE HBy 1.0 0.0 2.5 332 285 B 4 PHE H B 4 PHE HBx 1.0 0.0 2.5 333 286 B 4 PHE H B 4 PHE HE% 1.0 0.0 4.5 334 287 B 4 PHE HD% B 4 PHE H 1.0 0.0 3.5 335 288 B 4 PHE HD% B 4 PHE HA 1.0 0.0 3.5 336 289 B 4 PHE H B 4 PHE HA 1.0 0.0 3.5 337 290 B 4 PHE HD% B 4 PHE HBy 1.0 0.0 2.5 338 290 B 4 PHE HD% B 4 PHE HBx 1.0 0.0 2.5 339 291 B 5 ARG HGy B 5 ARG HE 1.0 0.0 4.5 340 292 B 5 ARG HGy B 5 ARG HE 1.0 0.0 4.5 341 293 B 5 ARG H B 5 ARG HBy 1.0 0.0 3.5 342 294 B 5 ARG HA B 5 ARG HE 1.0 0.0 2.5 343 295 B 5 ARG HBy B 5 ARG HE 1.0 0.0 5.5 344 296 B 5 ARG H B 5 ARG HGy 1.0 0.0 4.0 345 297 B 5 ARG HA B 5 ARG HDx 1.0 0.0 3.5 346 297 B 5 ARG HDy B 5 ARG HA 1.0 0.0 3.5 347 298 B 5 ARG HA B 5 ARG HGy 1.0 0.0 6.0 348 299 B 5 ARG H B 5 ARG HGy 1.0 0.0 4.5 349 300 B 5 ARG H B 5 ARG HBy 1.0 0.0 3.5 350 301 B 5 ARG H B 5 ARG HA 1.0 0.0 3.5 351 302 B 5 ARG HBy B 5 ARG HE 1.0 0.0 5.5 352 303 B 6 ARG HE B 6 ARG HA 1.0 0.0 3.5 353 304 B 6 ARG HE B 6 ARG HGy 1.0 0.0 3.5 354 305 B 6 ARG H B 6 ARG HA 1.0 0.0 3.0 355 306 B 6 ARG HBy B 6 ARG HDx 1.0 0.0 3.5 356 306 B 6 ARG HDy B 6 ARG HBy 1.0 0.0 3.5 357 307 B 6 ARG H B 6 ARG HGy 1.0 0.0 2.5 358 308 B 6 ARG H B 6 ARG HBy 1.0 0.0 3.5 359 309 B 6 ARG HDy B 6 ARG HBy 1.0 0.0 2.5 360 309 B 6 ARG HBy B 6 ARG HDx 1.0 0.0 2.5 361 310 B 6 ARG HGy B 6 ARG HA 1.0 0.0 3.0 362 311 B 6 ARG HGy B 6 ARG HDx 1.0 0.0 2.5 363 311 B 6 ARG HDy B 6 ARG HGy 1.0 0.0 2.5 364 312 B 6 ARG H B 6 ARG HBy 1.0 0.0 5.5 365 313 B 6 ARG HE B 6 ARG HGy 1.0 0.0 6.0 366 314 B 6 ARG HE B 6 ARG HBy 1.0 0.0 4.5 367 315 B 6 ARG H B 6 ARG HGy 1.0 0.0 5.5 368 316 B 6 ARG HE B 6 ARG HBy 1.0 0.0 4.5 369 317 B 7 ASP H B 7 ASP HA 1.0 0.0 3.5 370 318 B 8 SER H B 8 SER HBy 1.0 0.0 3.5 371 319 B 8 SER H B 8 SER HBy 1.0 0.0 2.5 372 320 B 8 SER HA B 8 SER H 1.0 0.0 3.0 373 321 B 9 GLY H B 9 GLY HAx 1.0 0.0 3.5 374 321 B 9 GLY HAy B 9 GLY H 1.0 0.0 3.5 375 322 B 10 TYR HBx B 10 TYR HE% 1.0 0.0 4.5 376 323 B 10 TYR HBx B 10 TYR HE% 1.0 0.0 6.0 377 324 B 10 TYR H B 10 TYR HA 1.0 0.0 3.0 378 325 B 10 TYR HBx B 10 TYR H 1.0 0.0 3.5 379 326 B 10 TYR HBx B 10 TYR H 1.0 0.0 3.0 380 327 B 10 TYR HD% B 10 TYR H 1.0 0.0 4.5 381 328 B 11 GLU H B 11 GLU HGx 1.0 0.0 4.0 382 328 B 11 GLU HGy B 11 GLU H 1.0 0.0 4.0 383 329 B 11 GLU HA B 11 GLU H 1.0 0.0 3.5 384 330 B 11 GLU H B 11 GLU HBy 1.0 0.0 3.0 385 331 B 11 GLU H B 11 GLU HBy 1.0 0.0 3.5 386 332 B 12 VAL HA B 12 VAL HGx% 1.0 0.0 2.5 387 333 B 12 VAL HA B 12 VAL HGy% 1.0 0.0 3.5 388 334 B 12 VAL HA B 12 VAL H 1.0 0.0 2.5 389 335 B 12 VAL HA B 12 VAL HGx% 1.0 0.0 2.5 390 336 B 13 HIS HD2 B 13 HIS HBy 1.0 0.0 4.5 391 336 B 13 HIS HBx B 13 HIS HD2 1.0 0.0 4.5 392 337 B 13 HIS H B 13 HIS HBy 1.0 0.0 3.5 393 337 B 13 HIS H B 13 HIS HBx 1.0 0.0 3.5 394 338 B 13 HIS H B 13 HIS HBx 1.0 0.0 3.5 395 339 B 13 HIS H B 13 HIS HA 1.0 0.0 3.5 396 340 B 14 HIS HD2 B 14 HIS HBx 1.0 0.0 3.5 397 341 B 14 HIS HD2 B 14 HIS HBx 1.0 0.0 4.5 398 342 B 14 HIS H B 14 HIS HBx 1.0 0.0 5.5 399 343 B 14 HIS H B 14 HIS HBx 1.0 0.0 4.5 400 344 B 14 HIS H B 14 HIS HA 1.0 0.0 3.5 401 345 B 15 GLN H B 15 GLN HGy 1.0 0.0 3.5 402 345 B 15 GLN HGx B 15 GLN H 1.0 0.0 3.5 403 346 B 15 GLN H B 15 GLN HBy 1.0 0.0 3.5 404 347 B 15 GLN H B 15 GLN HBy 1.0 0.0 3.5 405 348 B 15 GLN H B 15 GLN HA 1.0 0.0 3.0 406 349 B 15 GLN HA B 15 GLN HGy 1.0 0.0 4.5 407 349 B 15 GLN HGx B 15 GLN HA 1.0 0.0 4.5 408 350 B 15 GLN HE2y B 15 GLN HGy 1.0 0.0 3.5 409 350 B 15 GLN HGx B 15 GLN HE2y 1.0 0.0 3.5 410 351 B 16 LYS HBy B 16 LYS HEx 1.0 0.0 5.5 411 351 B 16 LYS HBy B 16 LYS HEy 1.0 0.0 5.5 412 352 B 16 LYS HBy B 16 LYS HEy 1.0 0.0 5.5 413 352 B 16 LYS HBy B 16 LYS HEx 1.0 0.0 5.5 414 353 B 16 LYS HGy B 16 LYS HEx 1.0 0.0 4.5 415 353 B 16 LYS HEy B 16 LYS HGy 1.0 0.0 4.5 416 354 B 16 LYS HEy B 16 LYS HGy 1.0 0.0 4.5 417 354 B 16 LYS HGy B 16 LYS HEx 1.0 0.0 4.5 418 355 B 16 LYS HDy B 16 LYS HEx 1.0 0.0 3.5 419 355 B 16 LYS HDx B 16 LYS HEx 1.0 0.0 3.5 420 355 B 16 LYS HEy B 16 LYS HDx 1.0 0.0 3.5 421 355 B 16 LYS HEy B 16 LYS HDy 1.0 0.0 3.5 422 356 B 16 LYS H B 16 LYS HBy 1.0 0.0 4.5 423 357 B 16 LYS H B 16 LYS HBy 1.0 0.0 4.5 424 358 B 16 LYS H B 16 LYS HA 1.0 0.0 3.5 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_3 _nef_distance_restraint_list.restraint_origin undefined _nef_distance_restraint_list.potential_type square-well-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 C 1 ZN ZN A 11 GLU OE1 1.0 1.6 2.6 2 2 C 1 ZN ZN A 11 GLU OE2 1.0 1.6 2.6 3 3 C 1 ZN ZN A 14 HIS NE2 1.0 1.6 2.6 4 4 C 1 ZN ZN B 11 GLU OE1 1.0 1.6 2.6 5 5 C 1 ZN ZN B 11 GLU OE2 1.0 1.6 2.6 6 6 C 1 ZN ZN B 14 HIS NE2 1.0 1.6 2.6 stop_ save_ save_CNS/XPLOR_dihedral_4 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_dihedral_4 _nef_dihedral_restraint_list.potential_type square-well-parabolic _nef_dihedral_restraint_list.restraint_origin . loop_ _nef_dihedral_restraint.index _nef_dihedral_restraint.restraint_id _nef_dihedral_restraint.chain_code_1 _nef_dihedral_restraint.sequence_code_1 _nef_dihedral_restraint.residue_name_1 _nef_dihedral_restraint.atom_name_1 _nef_dihedral_restraint.chain_code_2 _nef_dihedral_restraint.sequence_code_2 _nef_dihedral_restraint.residue_name_2 _nef_dihedral_restraint.atom_name_2 _nef_dihedral_restraint.chain_code_3 _nef_dihedral_restraint.sequence_code_3 _nef_dihedral_restraint.residue_name_3 _nef_dihedral_restraint.atom_name_3 _nef_dihedral_restraint.chain_code_4 _nef_dihedral_restraint.sequence_code_4 _nef_dihedral_restraint.residue_name_4 _nef_dihedral_restraint.atom_name_4 _nef_dihedral_restraint.weight _nef_dihedral_restraint.lower_limit _nef_dihedral_restraint.upper_limit _nef_dihedral_restraint.name 1 1 A 11 GLU CD B 14 HIS NE2 C 1 ZN ZN B 11 GLU CD 1.0 115.0 125.0 . 2 2 A 11 GLU CD B 14 HIS NE2 C 1 ZN ZN B 11 GLU CD 1.0 115.0 125.0 . 3 3 A 11 GLU CD B 14 HIS NE2 C 1 ZN ZN B 11 GLU CD 1.0 115.0 125.0 . 4 4 B 11 GLU CD B 14 HIS NE2 C 1 ZN ZN A 14 HIS NE2 1.0 115.0 125.0 . 5 5 B 11 GLU CD B 14 HIS NE2 C 1 ZN ZN A 14 HIS NE2 1.0 115.0 125.0 . 6 6 A 14 HIS NE2 B 14 HIS NE2 C 1 ZN ZN A 11 GLU CD 1.0 115.0 125.0 . 7 7 A 14 HIS NE2 B 14 HIS NE2 C 1 ZN ZN A 11 GLU CD 1.0 115.0 125.0 . 8 8 A 14 HIS NE2 B 14 HIS NE2 C 1 ZN ZN A 11 GLU CD 1.0 115.0 125.0 . 9 9 B 11 GLU CD A 14 HIS NE2 C 1 ZN ZN A 11 GLU CD 1.0 115.0 125.0 . 10 10 B 11 GLU CD A 14 HIS NE2 C 1 ZN ZN A 11 GLU CD 1.0 115.0 125.0 . 11 11 B 11 GLU CD A 14 HIS NE2 C 1 ZN ZN A 11 GLU CD 1.0 115.0 125.0 . 12 12 C 1 ZN ZN A 11 GLU OE2 A 11 GLU CD A 11 GLU CG 1.0 175.0 185.0 . 13 13 C 1 ZN ZN A 11 GLU OE1 A 11 GLU CD A 11 GLU CG 1.0 -185.0 -175.0 . 14 14 C 1 ZN ZN A 14 HIS NE2 A 14 HIS CE1 A 14 HIS ND1 1.0 175.0 185.0 . 15 15 C 1 ZN ZN A 14 HIS NE2 A 14 HIS CD2 A 14 HIS CG 1.0 -185.0 -175.0 . 16 16 C 1 ZN ZN B 11 GLU OE2 B 11 GLU CD B 11 GLU CG 1.0 175.0 185.0 . 17 17 C 1 ZN ZN B 11 GLU OE1 B 11 GLU CD B 11 GLU CG 1.0 -185.0 -175.0 . 18 18 C 1 ZN ZN B 14 HIS NE2 B 14 HIS CE1 B 14 HIS ND1 1.0 175.0 185.0 . 19 19 C 1 ZN ZN B 14 HIS NE2 B 14 HIS CD2 B 14 HIS CG 1.0 -185.0 -175.0 . stop_ save_