data_nef_c30124_5kkm 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 5KKM 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 3 CYS SG 1 16 CYS SG 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 1 GLN start . . 2 A 2 TRP middle . . 3 A 3 CYS middle -HG . 4 A 4 GLN middle . . 5 A 5 PRO middle . false 6 A 6 GLY middle . false 7 A 7 TYR middle . . 8 A 8 ALA middle . . 9 A 9 TYR middle . . 10 A 10 ASN middle . . 11 A 11 PRO middle . false 12 A 12 VAL middle . . 13 A 13 LEU middle . . 14 A 14 GLY middle . false 15 A 15 ILE middle . . 16 A 16 CYS middle -HG . 17 A 17 THR middle . . 18 A 18 ILE middle . . 19 A 19 THR middle . . 20 A 20 LEU middle . . 21 A 21 SER middle . . 22 A 22 ARG end . . stop_ save_ save_assigned_chemical_shifts_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chemical_shifts_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 A 1 GLN HA H 1 3.801 0.000 A 1 GLN HBy H 1 1.646 0.001 A 1 GLN HBx H 1 1.535 0.000 A 1 GLN HE2x H 1 6.910 0.000 A 1 GLN HE2y H 1 7.390 0.000 A 1 GLN HGy H 1 2.067 0.000 A 1 GLN CB C 13 27.114 0.001 A 1 GLN NE2 N 15 112.337 0.002 A 2 TRP H H 1 8.748 0.001 A 2 TRP HA H 1 4.497 0.005 A 2 TRP HBy H 1 3.168 0.002 A 2 TRP HD1 H 1 7.233 0.000 A 2 TRP HE1 H 1 10.005 0.002 A 2 TRP HE3 H 1 7.434 0.005 A 2 TRP HH2 H 1 7.196 0.000 A 2 TRP HZ2 H 1 7.444 0.001 A 2 TRP HZ3 H 1 7.045 0.004 A 2 TRP CA C 13 58.421 0.000 A 2 TRP CB C 13 30.002 0.000 A 2 TRP CD1 C 13 127.396 0.000 A 2 TRP CE3 C 13 120.598 0.000 A 2 TRP CZ2 C 13 114.388 0.000 A 2 TRP CZ3 C 13 121.695 0.000 A 2 TRP N N 15 126.011 0.000 A 2 TRP NE1 N 15 129.476 0.000 A 3 CYS H H 1 7.797 0.003 A 3 CYS HA H 1 4.693 0.005 A 3 CYS HBy H 1 2.922 0.002 A 3 CYS HBx H 1 2.389 0.002 A 3 CYS CA C 13 51.873 0.000 A 3 CYS CB C 13 42.124 0.003 A 3 CYS N N 15 121.322 0.000 A 4 GLN H H 1 8.650 0.000 A 4 GLN HA H 1 4.036 0.007 A 4 GLN HBy H 1 1.955 0.000 A 4 GLN HBx H 1 1.765 0.000 A 4 GLN HE2x H 1 6.725 0.002 A 4 GLN HE2y H 1 7.117 0.001 A 4 GLN HGy H 1 2.175 0.004 A 4 GLN HGx H 1 2.052 0.000 A 4 GLN CA C 13 54.532 0.000 A 4 GLN CB C 13 27.155 0.013 A 4 GLN CG C 13 33.471 0.003 A 4 GLN N N 15 121.392 0.000 A 4 GLN NE2 N 15 112.132 0.001 A 5 PRO HA H 1 4.372 0.000 A 5 PRO HBx H 1 1.907 0.001 A 5 PRO HBy H 1 2.372 0.001 A 5 PRO HDx H 1 3.688 0.001 A 5 PRO HDy H 1 3.825 0.003 A 5 PRO HGy H 1 2.219 0.002 A 5 PRO HGx H 1 2.078 0.001 A 5 PRO CA C 13 64.574 0.000 A 5 PRO CB C 13 31.746 0.001 A 5 PRO CD C 13 50.376 0.005 A 5 PRO CG C 13 28.163 0.019 A 6 GLY H H 1 8.895 0.002 A 6 GLY HAy H 1 4.342 0.017 A 6 GLY HAx H 1 3.618 0.002 A 6 GLY CA C 13 45.085 0.001 A 6 GLY N N 15 112.309 0.000 A 7 TYR H H 1 8.311 0.000 A 7 TYR HA H 1 5.050 0.002 A 7 TYR HBx H 1 2.386 0.002 A 7 TYR HBy H 1 3.345 0.001 A 7 TYR HDx H 1 6.698 0.004 A 7 TYR HDy H 1 6.698 0.004 A 7 TYR HEx H 1 6.723 0.001 A 7 TYR HEy H 1 6.723 0.001 A 7 TYR CA C 13 56.451 0.000 A 7 TYR CB C 13 41.574 0.002 A 7 TYR CDx C 13 132.644 0.002 A 7 TYR CDy C 13 132.644 0.002 A 7 TYR CEx C 13 118.030 0.000 A 7 TYR CEy C 13 118.030 0.000 A 7 TYR N N 15 120.086 0.000 A 8 ALA H H 1 9.258 0.002 A 8 ALA HA H 1 4.647 0.001 A 8 ALA HB% H 1 1.346 0.001 A 8 ALA CA C 13 51.089 0.000 A 8 ALA CB C 13 22.318 0.000 A 8 ALA N N 15 121.341 0.000 A 9 TYR H H 1 9.080 0.000 A 9 TYR HA H 1 4.310 0.002 A 9 TYR HBy H 1 3.021 0.000 A 9 TYR HBx H 1 2.804 0.001 A 9 TYR HDx H 1 6.832 0.068 A 9 TYR HDy H 1 6.832 0.068 A 9 TYR HEx H 1 6.595 0.076 A 9 TYR HEy H 1 6.595 0.076 A 9 TYR CA C 13 59.700 0.000 A 9 TYR CB C 13 39.112 0.012 A 9 TYR CDx C 13 132.783 0.001 A 9 TYR CDy C 13 132.783 0.001 A 9 TYR CEx C 13 117.990 0.000 A 9 TYR CEy C 13 117.990 0.000 A 9 TYR N N 15 124.588 0.000 A 10 ASN H H 1 8.169 0.002 A 10 ASN HA H 1 5.072 0.000 A 10 ASN HBx H 1 2.803 0.001 A 10 ASN HBy H 1 3.000 0.001 A 10 ASN HD2y H 1 7.763 0.001 A 10 ASN HD2x H 1 7.354 0.001 A 10 ASN CA C 13 49.279 0.000 A 10 ASN CB C 13 39.478 0.001 A 10 ASN N N 15 128.531 0.000 A 10 ASN ND2 N 15 115.012 0.003 A 11 PRO HA H 1 4.031 0.001 A 11 PRO HBy H 1 2.411 0.000 A 11 PRO HDy H 1 3.902 0.001 A 11 PRO HGx H 1 2.051 0.001 A 11 PRO HGy H 1 2.111 0.000 A 11 PRO CA C 13 64.047 0.000 A 11 PRO CB C 13 32.322 0.000 A 11 PRO CD C 13 51.087 0.000 A 11 PRO CG C 13 27.033 0.000 A 12 VAL H H 1 7.569 0.001 A 12 VAL HA H 1 3.749 0.002 A 12 VAL HB H 1 2.109 0.004 A 12 VAL HGx% H 1 0.903 0.002 A 12 VAL HGy% H 1 0.998 0.002 A 12 VAL CA C 13 65.364 0.000 A 12 VAL CB C 13 32.073 0.000 A 12 VAL CGx C 13 21.042 0.000 A 12 VAL CGy C 13 22.286 0.000 A 12 VAL N N 15 119.476 0.000 A 13 LEU H H 1 6.947 0.000 A 13 LEU HA H 1 4.282 0.002 A 13 LEU HBy H 1 1.291 0.001 A 13 LEU HDx% H 1 0.824 0.002 A 13 LEU HDy% H 1 0.857 0.001 A 13 LEU HG H 1 1.525 0.001 A 13 LEU CA C 13 54.810 0.000 A 13 LEU CB C 13 44.174 0.000 A 13 LEU CDx C 13 23.391 0.000 A 13 LEU CDy C 13 25.585 0.000 A 13 LEU CG C 13 26.983 0.000 A 13 LEU N N 15 116.737 0.000 A 14 GLY H H 1 8.397 0.001 A 14 GLY HAy H 1 3.968 0.006 A 14 GLY HAx H 1 3.728 0.002 A 14 GLY CA C 13 46.282 0.000 A 14 GLY N N 15 108.542 0.000 A 15 ILE H H 1 6.770 0.003 A 15 ILE HA H 1 4.849 0.002 A 15 ILE HB H 1 1.913 0.000 A 15 ILE HD1% H 1 0.827 0.001 A 15 ILE HG1y H 1 1.172 0.002 A 15 ILE HG2% H 1 0.892 0.003 A 15 ILE CB C 13 43.659 0.003 A 15 ILE CD1 C 13 13.569 0.000 A 15 ILE CG1 C 13 25.520 0.000 A 15 ILE CG2 C 13 18.105 0.000 A 15 ILE N N 15 109.856 0.000 A 16 CYS H H 1 8.860 0.001 A 16 CYS HA H 1 5.152 0.000 A 16 CYS HBx H 1 2.776 0.001 A 16 CYS HBy H 1 3.105 0.003 A 16 CYS CA C 13 56.217 0.000 A 16 CYS CB C 13 42.948 0.000 A 16 CYS N N 15 120.835 0.000 A 17 THR H H 1 9.354 0.002 A 17 THR HA H 1 4.850 0.001 A 17 THR HB H 1 4.278 0.008 A 17 THR HG2% H 1 1.197 0.001 A 17 THR CB C 13 71.622 0.000 A 17 THR CG2 C 13 21.549 0.000 A 17 THR N N 15 116.606 0.000 A 18 ILE H H 1 8.415 0.001 A 18 ILE HA H 1 3.426 0.001 A 18 ILE HB H 1 1.298 0.001 A 18 ILE HD1% H 1 0.667 0.000 A 18 ILE HG1x H 1 0.787 0.002 A 18 ILE HG1y H 1 1.060 0.001 A 18 ILE HG2% H 1 0.685 0.001 A 18 ILE CA C 13 62.201 0.000 A 18 ILE CB C 13 38.962 0.000 A 18 ILE CD1 C 13 13.562 0.000 A 18 ILE CG1 C 13 28.870 0.005 A 18 ILE CG2 C 13 16.593 0.000 A 18 ILE N N 15 124.518 0.000 A 19 THR H H 1 8.184 0.000 A 19 THR HA H 1 4.288 0.001 A 19 THR HB H 1 3.954 0.002 A 19 THR HG2% H 1 1.066 0.002 A 19 THR CA C 13 61.708 0.000 A 19 THR CB C 13 69.575 0.000 A 19 THR CG2 C 13 21.745 0.000 A 19 THR N N 15 121.305 0.000 A 20 LEU H H 1 8.306 0.001 A 20 LEU HA H 1 4.384 0.001 A 20 LEU HBy H 1 1.594 0.000 A 20 LEU HDx% H 1 0.897 0.002 A 20 LEU HDy% H 1 0.833 0.001 A 20 LEU HG H 1 1.579 0.004 A 20 LEU CA C 13 54.865 0.000 A 20 LEU CB C 13 42.661 0.028 A 20 LEU CDx C 13 24.972 0.000 A 20 LEU CDy C 13 25.576 0.000 A 20 LEU CG C 13 26.994 0.000 A 20 LEU N N 15 126.215 0.000 A 21 SER H H 1 8.325 0.000 A 21 SER HA H 1 4.414 0.001 A 21 SER HBy H 1 3.826 0.001 A 21 SER CA C 13 58.270 0.000 A 21 SER CB C 13 63.848 0.000 A 21 SER N N 15 117.827 0.000 A 22 ARG H H 1 8.064 0.005 A 22 ARG HA H 1 4.193 0.013 A 22 ARG HBx H 1 1.702 0.000 A 22 ARG HBy H 1 1.854 0.000 A 22 ARG HDy H 1 3.182 0.000 A 22 ARG HE H 1 7.184 0.000 A 22 ARG HGy H 1 1.581 0.000 A 22 ARG CA C 13 57.439 0.000 A 22 ARG CB C 13 31.535 0.000 A 22 ARG CG C 13 27.501 0.000 A 22 ARG N N 15 127.578 0.000 A 22 ARG NE N 15 85.138 0.000 stop_ save_ save_CNS/XPLOR_dihedral_2 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_dihedral_2 save_