data_nef_c34325_6i2o 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 _nef_nmr_meta_data.program_name . _nef_nmr_meta_data.program_version . _nef_nmr_meta_data.creation_date . _nef_nmr_meta_data.uuid . _nef_nmr_meta_data.coordinate_file_name . loop_ _nef_related_entries.database_name _nef_related_entries.database_accession_code PDB 6I2O stop_ save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly 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 6 HIS start . . 2 A 7 GLN middle . . 3 A 8 ASP middle . . 4 A 9 ASN middle . . 5 A 10 ALA middle . . 6 A 11 ARG middle . . 7 A 12 LYS middle . . 8 A 13 SER middle . . 9 A 14 ARG middle . . 10 A 15 ILE middle . . 11 A 16 GLN middle . . 12 A 17 SER middle . . 13 A 18 GLU middle . . 14 A 19 HIS middle . . 15 A 20 ARG middle . . 16 A 21 GLU middle . . 17 A 22 LEU middle . . 18 A 23 VAL middle . . 19 A 24 SER middle . . 20 A 25 ALA middle . . 21 A 26 ILE middle . . 22 A 27 GLN middle . . 23 A 28 SER middle . . 24 A 29 TYR middle . . 25 A 30 ILE middle . . 26 A 31 GLY middle . false 27 A 32 ALA middle . . 28 A 33 GLN middle . . 29 A 34 ASP middle . . 30 A 35 ASP middle . . 31 A 36 PRO middle . false 32 A 37 THR middle . . 33 A 38 ASN middle . . 34 A 39 PRO middle . false 35 A 40 SER middle . . 36 A 41 GLU middle . . 37 A 42 ILE middle . . 38 A 43 THR middle . . 39 A 44 LEU middle . . 40 A 45 ALA middle . . 41 A 46 LYS middle . . 42 A 47 LEU middle . . 43 A 48 ALA middle . . 44 A 49 PRO middle . false 45 A 50 TYR middle . . 46 A 51 MET middle . . 47 A 52 SER middle . . 48 A 53 LYS middle . . 49 A 54 ASN middle . . 50 A 55 ALA middle . . 51 A 56 LYS middle . . 52 A 57 ASN middle . . 53 A 58 GLU middle . . 54 A 59 ASP middle . . 55 A 60 GLY middle . false 56 A 61 ILE middle . . 57 A 62 VAL middle . . 58 A 63 ASN middle . . 59 A 64 SER middle . . 60 A 65 LEU middle . . 61 A 66 ALA middle . . 62 A 67 LYS middle . . 63 A 68 ASP middle . . 64 A 69 LYS middle . . 65 A 70 SER middle . . 66 A 71 GLY middle . false 67 A 72 ASN middle . . 68 A 73 SER middle . . 69 A 74 SER middle . . 70 A 75 THR middle . . 71 A 76 SER middle . . 72 A 77 ALA middle . . 73 A 78 PRO middle . false 74 A 79 GLY middle . false 75 A 80 SER middle . . 76 A 81 ALA middle . . 77 A 82 HIS middle . . 78 A 83 GLN middle . . 79 A 84 ILE middle . . 80 A 85 ASP middle . . 81 A 86 THR middle . . 82 A 87 THR middle . . 83 A 88 ASN middle . . 84 A 89 HIS middle . . 85 A 90 LYS middle . . 86 A 91 LEU middle . . 87 A 92 ILE middle . . 88 A 93 SER middle . . 89 A 94 THR middle . . 90 A 95 PHE middle . . 91 A 96 THR middle . . 92 A 97 PRO middle . false 93 A 98 SER middle . . 94 A 99 ASN middle . . 95 A 100 GLY middle . false 96 A 101 GLY middle . false 97 A 102 GLN middle . . 98 A 103 ALA middle . . 99 A 104 THR middle . . 100 A 105 VAL middle . . 101 A 106 LEU middle . . 102 A 107 THR middle . . 103 A 108 TYR middle . . 104 A 109 ASP middle . . 105 A 110 TRP middle . . 106 A 111 SER middle . . 107 A 112 ALA middle . . 108 A 113 ASN middle . . 109 A 114 GLY middle . false 110 A 115 VAL middle . . 111 A 116 ASN middle . . 112 A 117 SER middle . . 113 A 118 ASN 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 6 HIS HA H 1 4.616 0.02 A 6 HIS HBy H 1 3.252 0.02 A 6 HIS HBx H 1 3.242 0.02 A 6 HIS HD2 H 1 7.138 0.02 A 6 HIS HE1 H 1 8.163 0.02 A 6 HIS C C 13 176.162 0.3 A 6 HIS CA C 13 57.306 0.3 A 6 HIS CB C 13 29.723 0.3 A 7 GLN H H 1 8.772 0.02 A 7 GLN HA H 1 4.335 0.02 A 7 GLN HBx H 1 2.138 0.02 A 7 GLN HBy H 1 2.238 0.02 A 7 GLN HGx H 1 2.469 0.02 A 7 GLN HGy H 1 2.469 0.02 A 7 GLN C C 13 177.449 0.3 A 7 GLN CA C 13 57.587 0.3 A 7 GLN CB C 13 28.597 0.3 A 7 GLN CG C 13 33.997 0.3 A 7 GLN N N 15 121.526 0.2 A 8 ASP H H 1 8.783 0.02 A 8 ASP HA H 1 4.797 0.02 A 8 ASP HBx H 1 2.971 0.02 A 8 ASP HBy H 1 2.971 0.02 A 8 ASP C C 13 177.188 0.3 A 8 ASP CA C 13 56.884 0.3 A 8 ASP CB C 13 40.981 0.3 A 8 ASP N N 15 122.403 0.2 A 9 ASN H H 1 8.450 0.02 A 9 ASN HA H 1 4.346 0.02 A 9 ASN HBx H 1 2.783 0.02 A 9 ASN HBy H 1 2.865 0.02 A 9 ASN C C 13 177.509 0.3 A 9 ASN CA C 13 56.039 0.3 A 9 ASN CB C 13 37.885 0.3 A 9 ASN N N 15 118.086 0.2 A 10 ALA H H 1 8.157 0.02 A 10 ALA HA H 1 4.185 0.02 A 10 ALA HB% H 1 1.517 0.02 A 10 ALA C C 13 179.942 0.3 A 10 ALA CA C 13 54.913 0.3 A 10 ALA CB C 13 17.972 0.3 A 10 ALA N N 15 123.507 0.2 A 11 ARG H H 1 8.112 0.02 A 11 ARG HA H 1 4.225 0.02 A 11 ARG HBy H 1 2.370 0.02 A 11 ARG HBx H 1 2.019 0.02 A 11 ARG HGx H 1 1.794 0.02 A 11 ARG HGy H 1 1.807 0.02 A 11 ARG HDx H 1 3.362 0.02 A 11 ARG C C 13 177.469 0.3 A 11 ARG CA C 13 60.285 0.3 A 11 ARG CB C 13 31.411 0.3 A 11 ARG CG C 13 28.395 0.3 A 11 ARG CD C 13 43.820 0.3 A 11 ARG N N 15 122.178 0.2 A 12 LYS H H 1 7.973 0.02 A 12 LYS HA H 1 3.072 0.02 A 12 LYS HBx H 1 1.307 0.02 A 12 LYS HGy H 1 0.951 0.02 A 12 LYS HDy H 1 1.336 0.02 A 12 LYS HDx H 1 1.326 0.02 A 12 LYS HEy H 1 2.832 0.02 A 12 LYS HEx H 1 2.783 0.02 A 12 LYS C C 13 178.474 0.3 A 12 LYS CA C 13 61.317 0.3 A 12 LYS CB C 13 31.200 0.3 A 12 LYS CG C 13 24.894 0.3 A 12 LYS CD C 13 29.436 0.3 A 12 LYS CE C 13 42.022 0.3 A 12 LYS N N 15 121.158 0.2 A 13 SER H H 1 7.695 0.02 A 13 SER HA H 1 4.238 0.02 A 13 SER HBx H 1 3.934 0.02 A 13 SER HBy H 1 3.951 0.02 A 13 SER C C 13 176.886 0.3 A 13 SER CA C 13 61.528 0.3 A 13 SER CB C 13 62.724 0.3 A 13 SER N N 15 113.141 0.2 A 14 ARG H H 1 8.126 0.02 A 14 ARG HA H 1 4.214 0.02 A 14 ARG HBy H 1 2.079 0.02 A 14 ARG HBx H 1 2.069 0.02 A 14 ARG HGx H 1 1.496 0.02 A 14 ARG HGy H 1 1.877 0.02 A 14 ARG HDy H 1 3.331 0.02 A 14 ARG HDx H 1 3.111 0.02 A 14 ARG C C 13 177.771 0.3 A 14 ARG CA C 13 59.417 0.3 A 14 ARG CB C 13 29.934 0.3 A 14 ARG CG C 13 26.408 0.3 A 14 ARG CD C 13 44.577 0.3 A 14 ARG N N 15 123.901 0.2 A 15 ILE H H 1 8.561 0.02 A 15 ILE HA H 1 3.678 0.02 A 15 ILE HB H 1 1.898 0.02 A 15 ILE HG12 H 1 0.573 0.02 A 15 ILE HG13 H 1 0.563 0.02 A 15 ILE HG21 H 1 0.701 0.02 A 15 ILE HG22 H 1 0.701 0.02 A 15 ILE HG23 H 1 0.701 0.02 A 15 ILE HD1% H 1 1.174 0.02 A 15 ILE C C 13 177.871 0.3 A 15 ILE CA C 13 67.087 0.3 A 15 ILE CB C 13 38.167 0.3 A 15 ILE CG1 C 13 33.127 0.3 A 15 ILE CG2 C 13 17.229 0.3 A 15 ILE CD1 C 13 15.431 0.3 A 15 ILE N N 15 120.429 0.2 A 16 GLN H H 1 8.052 0.02 A 16 GLN HA H 1 3.954 0.02 A 16 GLN HBx H 1 2.189 0.02 A 16 GLN HBy H 1 2.310 0.02 A 16 GLN HGx H 1 2.459 0.02 A 16 GLN HGy H 1 2.469 0.02 A 16 GLN C C 13 178.132 0.3 A 16 GLN CA C 13 59.812 0.3 A 16 GLN CB C 13 28.386 0.3 A 16 GLN CG C 13 34.262 0.3 A 16 GLN N N 15 119.524 0.2 A 17 SER H H 1 8.483 0.02 A 17 SER HA H 1 4.084 0.02 A 17 SER HBx H 1 4.254 0.02 A 17 SER HBy H 1 4.260 0.02 A 17 SER C C 13 178.173 0.3 A 17 SER CA C 13 62.372 0.3 A 17 SER CB C 13 63.990 0.3 A 17 SER N N 15 116.582 0.2 A 18 GLU H H 1 9.226 0.02 A 18 GLU HA H 1 3.984 0.02 A 18 GLU HBy H 1 2.380 0.02 A 18 GLU HBx H 1 1.537 0.02 A 18 GLU HGy H 1 2.820 0.02 A 18 GLU HGx H 1 2.248 0.02 A 18 GLU C C 13 178.333 0.3 A 18 GLU CA C 13 58.783 0.3 A 18 GLU CB C 13 30.919 0.3 A 18 GLU CG C 13 37.764 0.3 A 18 GLU N N 15 122.100 0.2 A 19 HIS H H 1 8.759 0.02 A 19 HIS HA H 1 3.924 0.02 A 19 HIS HBy H 1 3.583 0.02 A 19 HIS HBx H 1 3.282 0.02 A 19 HIS HD2 H 1 6.775 0.02 A 19 HIS HE1 H 1 6.813 0.02 A 19 HIS C C 13 175.821 0.3 A 19 HIS CA C 13 61.598 0.3 A 19 HIS CB C 13 28.667 0.3 A 19 HIS CD2 C 13 127.890 0.3 A 19 HIS CE1 C 13 132.259 0.3 A 19 HIS N N 15 118.370 0.2 A 20 ARG H H 1 7.528 0.02 A 20 ARG HA H 1 3.804 0.02 A 20 ARG HBy H 1 2.096 0.02 A 20 ARG HBx H 1 2.069 0.02 A 20 ARG HGx H 1 1.757 0.02 A 20 ARG HGy H 1 1.978 0.02 A 20 ARG HDx H 1 3.281 0.02 A 20 ARG HDy H 1 3.281 0.02 A 20 ARG C C 13 179.238 0.3 A 20 ARG CA C 13 59.839 0.3 A 20 ARG CB C 13 29.582 0.3 A 20 ARG CG C 13 27.659 0.3 A 20 ARG CD C 13 43.347 0.3 A 20 ARG N N 15 115.474 0.2 A 21 GLU H H 1 7.831 0.02 A 21 GLU HA H 1 4.035 0.02 A 21 GLU HBy H 1 2.129 0.02 A 21 GLU HBx H 1 2.063 0.02 A 21 GLU HGx H 1 2.308 0.02 A 21 GLU HGy H 1 2.449 0.02 A 21 GLU C C 13 179.560 0.3 A 21 GLU CA C 13 59.698 0.3 A 21 GLU CB C 13 29.512 0.3 A 21 GLU CG C 13 36.344 0.3 A 21 GLU N N 15 120.336 0.2 A 22 LEU H H 1 8.606 0.02 A 22 LEU HA H 1 3.914 0.02 A 22 LEU HBy H 1 1.868 0.02 A 22 LEU HBx H 1 0.905 0.02 A 22 LEU HD11 H 1 0.638 0.02 A 22 LEU HD12 H 1 0.638 0.02 A 22 LEU HD13 H 1 0.638 0.02 A 22 LEU HD21 H 1 1.410 0.02 A 22 LEU HD22 H 1 1.410 0.02 A 22 LEU HD23 H 1 1.410 0.02 A 22 LEU C C 13 178.394 0.3 A 22 LEU CA C 13 58.009 0.3 A 22 LEU CB C 13 43.022 0.3 A 22 LEU CG C 13 25.294 0.3 A 22 LEU CDx C 13 23.875 0.3 A 22 LEU CDy C 13 27.165 0.3 A 22 LEU N N 15 122.703 0.2 A 23 VAL H H 1 8.215 0.02 A 23 VAL HA H 1 2.911 0.02 A 23 VAL HB H 1 1.738 0.02 A 23 VAL HG11 H 1 0.242 0.02 A 23 VAL HG12 H 1 0.242 0.02 A 23 VAL HG13 H 1 0.242 0.02 A 23 VAL HG21 H 1 -0.058 0.02 A 23 VAL HG22 H 1 -0.058 0.02 A 23 VAL HG23 H 1 -0.058 0.02 A 23 VAL C C 13 177.972 0.3 A 23 VAL CA C 13 67.391 0.3 A 23 VAL CB C 13 30.919 0.3 A 23 VAL CGy C 13 23.664 0.3 A 23 VAL CGx C 13 19.500 0.3 A 23 VAL N N 15 121.097 0.2 A 24 SER H H 1 7.376 0.02 A 24 SER HA H 1 4.114 0.02 A 24 SER HBx H 1 3.933 0.02 A 24 SER HBy H 1 3.933 0.02 A 24 SER C C 13 176.866 0.3 A 24 SER CA C 13 61.598 0.3 A 24 SER CB C 13 62.654 0.3 A 24 SER N N 15 113.187 0.2 A 25 ALA H H 1 8.117 0.02 A 25 ALA HA H 1 4.024 0.02 A 25 ALA HB% H 1 1.504 0.02 A 25 ALA C C 13 178.575 0.3 A 25 ALA CA C 13 55.336 0.3 A 25 ALA CB C 13 19.238 0.3 A 25 ALA N N 15 124.644 0.2 A 26 ILE H H 1 8.691 0.02 A 26 ILE HA H 1 3.222 0.02 A 26 ILE HB H 1 1.918 0.02 A 26 ILE HG12 H 1 0.403 0.02 A 26 ILE HG13 H 1 0.403 0.02 A 26 ILE HG21 H 1 0.557 0.02 A 26 ILE HG22 H 1 0.557 0.02 A 26 ILE HG23 H 1 0.557 0.02 A 26 ILE HD1% H 1 0.784 0.02 A 26 ILE CA C 13 66.172 0.3 A 26 ILE CB C 13 37.885 0.3 A 26 ILE CG1 C 13 31.329 0.3 A 26 ILE CG2 C 13 17.348 0.3 A 26 ILE CD1 C 13 15.077 0.3 A 26 ILE N N 15 120.207 0.2 A 27 GLN H H 1 8.138 0.02 A 27 GLN HA H 1 3.904 0.02 A 27 GLN HBx H 1 1.979 0.02 A 27 GLN HBy H 1 2.286 0.02 A 27 GLN HGx H 1 2.439 0.02 A 27 GLN HGy H 1 2.660 0.02 A 27 GLN C C 13 180.303 0.3 A 27 GLN CA C 13 59.698 0.3 A 27 GLN CB C 13 27.682 0.3 A 27 GLN CG C 13 34.452 0.3 A 27 GLN N N 15 117.548 0.2 A 28 SER H H 1 8.264 0.02 A 28 SER HA H 1 4.103 0.02 A 28 SER HBy H 1 3.819 0.02 A 28 SER HBx H 1 3.693 0.02 A 28 SER C C 13 175.137 0.3 A 28 SER CA C 13 62.020 0.3 A 28 SER CB C 13 63.076 0.3 A 28 SER N N 15 117.746 0.2 A 29 TYR H H 1 8.518 0.02 A 29 TYR HA H 1 3.302 0.02 A 29 TYR HBy H 1 2.801 0.02 A 29 TYR HBx H 1 2.510 0.02 A 29 TYR HDx H 1 6.807 0.02 A 29 TYR HDy H 1 6.807 0.02 A 29 TYR HEx H 1 6.649 0.02 A 29 TYR HEy H 1 6.649 0.02 A 29 TYR C C 13 178.595 0.3 A 29 TYR CA C 13 61.880 0.3 A 29 TYR CB C 13 38.307 0.3 A 29 TYR CDx C 13 132.290 0.3 A 29 TYR CDy C 13 132.290 0.3 A 29 TYR CEx C 13 118.272 0.3 A 29 TYR CEy C 13 118.272 0.3 A 29 TYR N N 15 124.434 0.2 A 30 ILE H H 1 8.753 0.02 A 30 ILE HA H 1 3.347 0.02 A 30 ILE HB H 1 1.835 0.02 A 30 ILE HG12 H 1 0.922 0.02 A 30 ILE HG13 H 1 0.920 0.02 A 30 ILE HG21 H 1 0.937 0.02 A 30 ILE HG22 H 1 0.937 0.02 A 30 ILE HG23 H 1 0.937 0.02 A 30 ILE HD1% H 1 0.654 0.02 A 30 ILE C C 13 178.735 0.3 A 30 ILE CA C 13 65.961 0.3 A 30 ILE CB C 13 37.885 0.3 A 30 ILE CG1 C 13 29.740 0.3 A 30 ILE CG2 C 13 17.158 0.3 A 30 ILE CD1 C 13 13.374 0.3 A 30 ILE N N 15 120.244 0.2 A 31 GLY H H 1 7.748 0.02 A 31 GLY HAy H 1 3.904 0.02 A 31 GLY HAx H 1 3.804 0.02 A 31 GLY C C 13 174.032 0.3 A 31 GLY CA C 13 46.329 0.3 A 31 GLY N N 15 104.582 0.2 A 32 ALA H H 1 7.270 0.02 A 32 ALA HA H 1 4.419 0.02 A 32 ALA HB% H 1 1.413 0.02 A 32 ALA C C 13 177.891 0.3 A 32 ALA CA C 13 51.888 0.3 A 32 ALA CB C 13 19.309 0.3 A 32 ALA N N 15 120.975 0.2 A 33 GLN H H 1 7.331 0.02 A 33 GLN HA H 1 4.025 0.02 A 33 GLN HBy H 1 2.139 0.02 A 33 GLN HBx H 1 1.804 0.02 A 33 GLN HGx H 1 2.008 0.02 A 33 GLN HGy H 1 2.519 0.02 A 33 GLN C C 13 175.740 0.3 A 33 GLN CA C 13 54.913 0.3 A 33 GLN CB C 13 28.878 0.3 A 33 GLN CG C 13 33.789 0.3 A 33 GLN N N 15 117.752 0.2 A 34 ASP H H 1 8.511 0.02 A 34 ASP HA H 1 4.325 0.02 A 34 ASP HBy H 1 2.646 0.02 A 34 ASP HBx H 1 2.587 0.02 A 34 ASP C C 13 176.283 0.3 A 34 ASP CA C 13 56.532 0.3 A 34 ASP CB C 13 40.770 0.3 A 34 ASP N N 15 121.097 0.2 A 35 ASP H H 1 8.025 0.02 A 35 ASP HA H 1 5.056 0.02 A 35 ASP HBx H 1 2.533 0.02 A 35 ASP HBy H 1 2.911 0.02 A 35 ASP C C 13 174.735 0.3 A 35 ASP CA C 13 50.480 0.3 A 35 ASP CB C 13 41.474 0.3 A 35 ASP N N 15 115.342 0.2 A 36 PRO HA H 1 4.269 0.02 A 36 PRO HBy H 1 2.406 0.02 A 36 PRO HBx H 1 1.945 0.02 A 36 PRO HGy H 1 2.087 0.02 A 36 PRO HGx H 1 2.008 0.02 A 36 PRO HDx H 1 3.703 0.02 A 36 PRO HDy H 1 3.863 0.02 A 36 PRO C C 13 176.946 0.3 A 36 PRO CA C 13 64.272 0.3 A 36 PRO CB C 13 32.608 0.3 A 36 PRO CG C 13 26.881 0.3 A 36 PRO CD C 13 50.917 0.3 A 37 THR H H 1 8.034 0.02 A 37 THR HA H 1 4.309 0.02 A 37 THR HB H 1 4.309 0.02 A 37 THR HG2% H 1 1.219 0.02 A 37 THR C C 13 174.494 0.3 A 37 THR CA C 13 62.794 0.3 A 37 THR CB C 13 69.479 0.3 A 37 THR CG2 C 13 21.866 0.3 A 37 THR N N 15 108.466 0.2 A 38 ASN H H 1 7.749 0.02 A 38 ASN HA H 1 5.103 0.02 A 38 ASN HBx H 1 2.548 0.02 A 38 ASN HBy H 1 2.753 0.02 A 38 ASN C C 13 171.840 0.3 A 38 ASN CA C 13 51.325 0.3 A 38 ASN CB C 13 39.503 0.3 A 38 ASN N N 15 120.210 0.2 A 39 PRO HA H 1 4.516 0.02 A 39 PRO HBx H 1 2.107 0.02 A 39 PRO HBy H 1 2.109 0.02 A 39 PRO HGy H 1 2.119 0.02 A 39 PRO HGx H 1 2.012 0.02 A 39 PRO HDx H 1 3.617 0.02 A 39 PRO HDy H 1 3.711 0.02 A 39 PRO C C 13 176.846 0.3 A 39 PRO CA C 13 63.076 0.3 A 39 PRO CB C 13 32.397 0.3 A 39 PRO CG C 13 26.976 0.3 A 39 PRO CD C 13 50.160 0.3 A 40 SER H H 1 8.385 0.02 A 40 SER HA H 1 4.436 0.02 A 40 SER HBx H 1 3.964 0.02 A 40 SER HBy H 1 3.964 0.02 A 40 SER C C 13 174.112 0.3 A 40 SER CA C 13 58.713 0.3 A 40 SER CB C 13 64.061 0.3 A 40 SER N N 15 116.689 0.2 A 41 GLU H H 1 8.426 0.02 A 41 GLU HA H 1 4.276 0.02 A 41 GLU HBx H 1 2.005 0.02 A 41 GLU HBy H 1 2.005 0.02 A 41 GLU HGx H 1 2.168 0.02 A 41 GLU HGy H 1 2.309 0.02 A 41 GLU C C 13 175.660 0.3 A 41 GLU CA C 13 56.954 0.3 A 41 GLU CB C 13 30.356 0.3 A 41 GLU CG C 13 35.966 0.3 A 41 GLU N N 15 122.205 0.2 A 42 ILE H H 1 8.192 0.02 A 42 ILE HA H 1 3.413 0.02 A 42 ILE HB H 1 1.457 0.02 A 42 ILE HG12 H 1 1.267 0.02 A 42 ILE HG13 H 1 0.482 0.02 A 42 ILE HG21 H 1 0.194 0.02 A 42 ILE HG22 H 1 0.194 0.02 A 42 ILE HG23 H 1 0.194 0.02 A 42 ILE HD1% H 1 -0.008 0.02 A 42 ILE C C 13 174.213 0.3 A 42 ILE CA C 13 63.216 0.3 A 42 ILE CB C 13 37.533 0.3 A 42 ILE CG1 C 13 28.112 0.3 A 42 ILE CG2 C 13 17.419 0.3 A 42 ILE CD1 C 13 12.214 0.3 A 42 ILE N N 15 125.571 0.2 A 43 THR H H 1 6.319 0.02 A 43 THR HA H 1 4.547 0.02 A 43 THR HB H 1 4.528 0.02 A 43 THR HG2% H 1 1.173 0.02 A 43 THR C C 13 174.072 0.3 A 43 THR CA C 13 58.221 0.3 A 43 THR CB C 13 72.153 0.3 A 43 THR CG2 C 13 21.677 0.3 A 43 THR N N 15 113.830 0.2 A 44 LEU H H 1 8.861 0.02 A 44 LEU HA H 1 3.804 0.02 A 44 LEU HBy H 1 1.725 0.02 A 44 LEU HBx H 1 1.347 0.02 A 44 LEU HG H 1 0.904 0.02 A 44 LEU HD11 H 1 0.717 0.02 A 44 LEU HD12 H 1 0.717 0.02 A 44 LEU HD13 H 1 0.717 0.02 A 44 LEU HD21 H 1 0.702 0.02 A 44 LEU HD22 H 1 0.702 0.02 A 44 LEU HD23 H 1 0.702 0.02 A 44 LEU C C 13 178.595 0.3 A 44 LEU CA C 13 58.573 0.3 A 44 LEU CB C 13 41.474 0.3 A 44 LEU CG C 13 25.367 0.3 A 44 LEU CDx C 13 23.664 0.3 A 44 LEU CDy C 13 23.664 0.3 A 44 LEU N N 15 120.766 0.2 A 45 ALA H H 1 8.244 0.02 A 45 ALA HA H 1 4.015 0.02 A 45 ALA HB% H 1 1.417 0.02 A 45 ALA C C 13 181.047 0.3 A 45 ALA CA C 13 55.265 0.3 A 45 ALA CB C 13 18.253 0.3 A 45 ALA N N 15 118.224 0.2 A 46 LYS H H 1 7.428 0.02 A 46 LYS HA H 1 4.058 0.02 A 46 LYS HBx H 1 1.477 0.02 A 46 LYS HBy H 1 1.828 0.02 A 46 LYS HGx H 1 1.576 0.02 A 46 LYS HGy H 1 1.586 0.02 A 46 LYS HDy H 1 1.797 0.02 A 46 LYS HDx H 1 1.794 0.02 A 46 LYS HEx H 1 3.079 0.02 A 46 LYS HEy H 1 3.079 0.02 A 46 LYS C C 13 177.067 0.3 A 46 LYS CA C 13 58.150 0.3 A 46 LYS CB C 13 33.030 0.3 A 46 LYS CG C 13 25.841 0.3 A 46 LYS CD C 13 29.531 0.3 A 46 LYS CE C 13 42.495 0.3 A 46 LYS N N 15 115.942 0.2 A 47 LEU H H 1 7.371 0.02 A 47 LEU HA H 1 4.292 0.02 A 47 LEU HBy H 1 1.858 0.02 A 47 LEU HBx H 1 1.347 0.02 A 47 LEU HG H 1 0.573 0.02 A 47 LEU HD11 H 1 0.313 0.02 A 47 LEU HD12 H 1 0.313 0.02 A 47 LEU HD13 H 1 0.313 0.02 A 47 LEU HD21 H 1 0.303 0.02 A 47 LEU HD22 H 1 0.303 0.02 A 47 LEU HD23 H 1 0.303 0.02 A 47 LEU C C 13 178.032 0.3 A 47 LEU CA C 13 54.913 0.3 A 47 LEU CB C 13 41.544 0.3 A 47 LEU CG C 13 25.672 0.3 A 47 LEU CDx C 13 21.109 0.3 A 47 LEU CDy C 13 21.109 0.3 A 47 LEU N N 15 114.488 0.2 A 48 ALA H H 1 7.279 0.02 A 48 ALA HA H 1 4.024 0.02 A 48 ALA HB% H 1 1.504 0.02 A 48 ALA C C 13 175.881 0.3 A 48 ALA CA C 13 57.235 0.3 A 48 ALA CB C 13 16.494 0.3 A 48 ALA N N 15 121.528 0.2 A 49 PRO HA H 1 4.308 0.02 A 49 PRO HBy H 1 2.119 0.02 A 49 PRO HBx H 1 1.004 0.02 A 49 PRO HGx H 1 1.882 0.02 A 49 PRO HGy H 1 1.885 0.02 A 49 PRO HDy H 1 3.630 0.02 A 49 PRO HDx H 1 3.552 0.02 A 49 PRO C C 13 176.765 0.3 A 49 PRO CA C 13 65.327 0.3 A 49 PRO CB C 13 30.849 0.3 A 49 PRO CG C 13 27.828 0.3 A 49 PRO CD C 13 50.633 0.3 A 50 TYR H H 1 7.764 0.02 A 50 TYR HA H 1 4.429 0.02 A 50 TYR HBy H 1 3.457 0.02 A 50 TYR HBx H 1 2.859 0.02 A 50 TYR HDx H 1 7.206 0.02 A 50 TYR HDy H 1 7.206 0.02 A 50 TYR HEx H 1 6.859 0.02 A 50 TYR HEy H 1 6.859 0.02 A 50 TYR C C 13 175.539 0.3 A 50 TYR CA C 13 58.221 0.3 A 50 TYR CB C 13 38.729 0.3 A 50 TYR CDx C 13 133.000 0.3 A 50 TYR CDy C 13 133.000 0.3 A 50 TYR CEx C 13 118.288 0.3 A 50 TYR CEy C 13 118.288 0.3 A 50 TYR N N 15 114.418 0.2 A 51 MET H H 1 7.485 0.02 A 51 MET HA H 1 4.623 0.02 A 51 MET HBy H 1 2.197 0.02 A 51 MET HBx H 1 1.958 0.02 A 51 MET HGx H 1 2.399 0.02 A 51 MET HGy H 1 2.402 0.02 A 51 MET HE% H 1 1.863 0.02 A 51 MET C C 13 176.082 0.3 A 51 MET CA C 13 54.773 0.3 A 51 MET CB C 13 33.452 0.3 A 51 MET CG C 13 32.559 0.3 A 51 MET CE C 13 16.959 0.3 A 51 MET N N 15 119.161 0.2 A 52 SER H H 1 8.473 0.02 A 52 SER HA H 1 4.304 0.02 A 52 SER HBx H 1 3.913 0.02 A 52 SER HBy H 1 3.913 0.02 A 52 SER C C 13 175.037 0.3 A 52 SER CA C 13 59.276 0.3 A 52 SER CB C 13 63.639 0.3 A 52 SER N N 15 116.202 0.2 A 53 LYS H H 1 8.380 0.02 A 53 LYS HA H 1 4.278 0.02 A 53 LYS HBx H 1 1.774 0.02 A 53 LYS HBy H 1 1.851 0.02 A 53 LYS HGx H 1 1.406 0.02 A 53 LYS HGy H 1 1.406 0.02 A 53 LYS HDy H 1 1.667 0.02 A 53 LYS HDx H 1 1.657 0.02 A 53 LYS HEx H 1 2.981 0.02 A 53 LYS HEy H 1 2.991 0.02 A 53 LYS C C 13 176.524 0.3 A 53 LYS CA C 13 56.673 0.3 A 53 LYS CB C 13 32.326 0.3 A 53 LYS CG C 13 24.632 0.3 A 53 LYS CD C 13 28.889 0.3 A 53 LYS CE C 13 42.133 0.3 A 53 LYS N N 15 121.745 0.2 A 54 ASN H H 1 8.310 0.02 A 54 ASN HA H 1 4.636 0.02 A 54 ASN HBy H 1 2.851 0.02 A 54 ASN HBx H 1 2.711 0.02 A 54 ASN C C 13 174.816 0.3 A 54 ASN CA C 13 53.610 0.3 A 54 ASN CB C 13 38.941 0.3 A 54 ASN N N 15 118.278 0.2 A 55 ALA H H 1 8.052 0.02 A 55 ALA HA H 1 4.279 0.02 A 55 ALA HB% H 1 1.367 0.02 A 55 ALA C C 13 177.288 0.3 A 55 ALA CA C 13 52.802 0.3 A 55 ALA CB C 13 19.309 0.3 A 55 ALA N N 15 123.359 0.2 A 56 LYS H H 1 8.159 0.02 A 56 LYS HA H 1 4.315 0.02 A 56 LYS HBy H 1 1.835 0.02 A 56 LYS HBx H 1 1.741 0.02 A 56 LYS HGx H 1 1.394 0.02 A 56 LYS HGy H 1 1.410 0.02 A 56 LYS HDx H 1 1.645 0.02 A 56 LYS HDy H 1 1.647 0.02 A 56 LYS HEy H 1 2.969 0.02 A 56 LYS HEx H 1 2.966 0.02 A 56 LYS C C 13 176.162 0.3 A 56 LYS CA C 13 56.391 0.3 A 56 LYS CB C 13 32.889 0.3 A 56 LYS CG C 13 24.705 0.3 A 56 LYS CD C 13 28.963 0.3 A 56 LYS CE C 13 42.211 0.3 A 56 LYS N N 15 118.716 0.2 A 57 ASN H H 1 8.180 0.02 A 57 ASN HA H 1 4.687 0.02 A 57 ASN HBx H 1 2.861 0.02 A 57 ASN HBy H 1 2.861 0.02 A 57 ASN C C 13 175.760 0.3 A 57 ASN CA C 13 53.084 0.3 A 57 ASN CB C 13 39.011 0.3 A 57 ASN N N 15 118.417 0.2 A 58 GLU H H 1 8.726 0.02 A 58 GLU HA H 1 4.175 0.02 A 58 GLU HBy H 1 2.099 0.02 A 58 GLU HBx H 1 1.964 0.02 A 58 GLU HGx H 1 2.278 0.02 A 58 GLU HGy H 1 2.278 0.02 A 58 GLU C C 13 176.524 0.3 A 58 GLU CA C 13 58.080 0.3 A 58 GLU CB C 13 29.723 0.3 A 58 GLU CG C 13 36.155 0.3 A 58 GLU N N 15 121.213 0.2 A 59 ASP H H 1 8.301 0.02 A 59 ASP HA H 1 4.619 0.02 A 59 ASP HBy H 1 2.721 0.02 A 59 ASP HBx H 1 2.641 0.02 A 59 ASP C C 13 176.765 0.3 A 59 ASP CA C 13 54.984 0.3 A 59 ASP CB C 13 41.122 0.3 A 59 ASP N N 15 118.940 0.2 A 60 GLY H H 1 8.052 0.02 A 60 GLY HAy H 1 4.145 0.02 A 60 GLY HAx H 1 3.964 0.02 A 60 GLY C C 13 175.198 0.3 A 60 GLY CA C 13 45.484 0.3 A 60 GLY N N 15 108.132 0.2 A 61 ILE H H 1 8.176 0.02 A 61 ILE HA H 1 4.075 0.02 A 61 ILE HB H 1 1.898 0.02 A 61 ILE HG12 H 1 1.155 0.02 A 61 ILE HG13 H 1 1.386 0.02 A 61 ILE HG21 H 1 0.904 0.02 A 61 ILE HG22 H 1 0.904 0.02 A 61 ILE HG23 H 1 0.904 0.02 A 61 ILE HD1% H 1 0.804 0.02 A 61 ILE C C 13 177.268 0.3 A 61 ILE CA C 13 62.724 0.3 A 61 ILE CB C 13 38.096 0.3 A 61 ILE CG1 C 13 28.206 0.3 A 61 ILE CG2 C 13 17.537 0.3 A 61 ILE CD1 C 13 13.280 0.3 A 61 ILE N N 15 121.305 0.2 A 62 VAL H H 1 8.322 0.02 A 62 VAL HA H 1 3.638 0.02 A 62 VAL HB H 1 2.115 0.02 A 62 VAL HG11 H 1 0.943 0.02 A 62 VAL HG12 H 1 0.943 0.02 A 62 VAL HG13 H 1 0.943 0.02 A 62 VAL HG21 H 1 1.075 0.02 A 62 VAL HG22 H 1 1.075 0.02 A 62 VAL HG23 H 1 1.075 0.02 A 62 VAL C C 13 177.429 0.3 A 62 VAL CA C 13 66.594 0.3 A 62 VAL CB C 13 31.200 0.3 A 62 VAL CGx C 13 21.298 0.3 A 62 VAL CGy C 13 23.096 0.3 A 62 VAL N N 15 122.425 0.2 A 63 ASN H H 1 8.142 0.02 A 63 ASN HA H 1 4.676 0.02 A 63 ASN HBy H 1 2.900 0.02 A 63 ASN HBx H 1 2.750 0.02 A 63 ASN C C 13 175.780 0.3 A 63 ASN CA C 13 54.773 0.3 A 63 ASN CB C 13 38.237 0.3 A 63 ASN N N 15 117.603 0.2 A 64 SER H H 1 7.878 0.02 A 64 SER HA H 1 4.516 0.02 A 64 SER HBy H 1 3.954 0.02 A 64 SER HBx H 1 3.944 0.02 A 64 SER C C 13 173.268 0.3 A 64 SER CA C 13 59.135 0.3 A 64 SER CB C 13 64.202 0.3 A 64 SER N N 15 114.969 0.2 A 65 LEU H H 1 7.295 0.02 A 65 LEU HA H 1 5.095 0.02 A 65 LEU HBx H 1 1.804 0.02 A 65 LEU HBy H 1 1.835 0.02 A 65 LEU HG H 1 1.914 0.02 A 65 LEU HDx% H 1 0.685 0.02 A 65 LEU HDy% H 1 0.688 0.02 A 65 LEU C C 13 177.188 0.3 A 65 LEU CA C 13 53.365 0.3 A 65 LEU CB C 13 44.500 0.3 A 65 LEU CG C 13 26.310 0.3 A 65 LEU CD1 C 13 21.587 0.3 A 65 LEU CD2 C 13 21.564 0.3 A 65 LEU N N 15 121.581 0.2 A 66 ALA HA H 1 4.108 0.02 A 66 ALA HB% H 1 1.374 0.02 A 66 ALA C C 13 177.027 0.3 A 66 ALA CA C 13 52.943 0.3 A 66 ALA CB C 13 20.364 0.3 A 67 LYS H H 1 8.524 0.02 A 67 LYS HA H 1 4.881 0.02 A 67 LYS HBx H 1 1.785 0.02 A 67 LYS HBy H 1 1.847 0.02 A 67 LYS HGx H 1 1.476 0.02 A 67 LYS HGy H 1 1.476 0.02 A 67 LYS HDy H 1 1.651 0.02 A 67 LYS HDx H 1 1.649 0.02 A 67 LYS HEx H 1 3.091 0.02 A 67 LYS HEy H 1 3.101 0.02 A 67 LYS C C 13 176.424 0.3 A 67 LYS CA C 13 54.773 0.3 A 67 LYS CB C 13 35.000 0.3 A 67 LYS CG C 13 25.199 0.3 A 67 LYS CD C 13 28.774 0.3 A 67 LYS CE C 13 42.495 0.3 A 67 LYS N N 15 119.587 0.2 A 68 ASP H H 1 7.974 0.02 A 68 ASP HA H 1 4.636 0.02 A 68 ASP HBy H 1 3.032 0.02 A 68 ASP HBx H 1 2.089 0.02 A 68 ASP C C 13 175.941 0.3 A 68 ASP CA C 13 55.617 0.3 A 68 ASP N N 15 114.993 0.2 A 69 LYS H H 1 9.075 0.02 A 69 LYS HA H 1 4.075 0.02 A 69 LYS HBy H 1 1.848 0.02 A 69 LYS HBx H 1 1.718 0.02 A 69 LYS HGy H 1 1.376 0.02 A 69 LYS HGx H 1 1.366 0.02 A 69 LYS HDx H 1 1.627 0.02 A 69 LYS HDy H 1 1.627 0.02 A 69 LYS HEy H 1 2.930 0.02 A 69 LYS HEx H 1 2.920 0.02 A 69 LYS C C 13 178.012 0.3 A 69 LYS CA C 13 58.854 0.3 A 69 LYS CB C 13 31.834 0.3 A 69 LYS CG C 13 23.948 0.3 A 69 LYS CD C 13 29.436 0.3 A 69 LYS CE C 13 41.927 0.3 A 69 LYS N N 15 125.621 0.2 A 70 SER H H 1 7.979 0.02 A 70 SER HA H 1 4.115 0.02 A 70 SER HBy H 1 3.938 0.02 A 70 SER HBx H 1 3.794 0.02 A 70 SER C C 13 176.223 0.3 A 70 SER CA C 13 60.824 0.3 A 70 SER CB C 13 62.935 0.3 A 70 SER N N 15 115.572 0.2 A 71 GLY H H 1 8.167 0.02 A 71 GLY HAx H 1 3.904 0.02 A 71 GLY HAy H 1 4.506 0.02 A 71 GLY C C 13 177.429 0.3 A 71 GLY CA C 13 45.344 0.3 A 71 GLY N N 15 109.663 0.2 A 72 ASN H H 1 7.938 0.02 A 72 ASN HA H 1 4.426 0.02 A 72 ASN HBy H 1 2.992 0.02 A 72 ASN HBx H 1 2.990 0.02 A 72 ASN C C 13 175.921 0.3 A 72 ASN CA C 13 56.532 0.3 A 72 ASN CB C 13 37.111 0.3 A 72 ASN N N 15 123.517 0.2 A 73 SER H H 1 8.295 0.02 A 73 SER HA H 1 4.586 0.02 A 73 SER HBy H 1 4.045 0.02 A 73 SER HBx H 1 3.914 0.02 A 73 SER C C 13 173.971 0.3 A 73 SER CA C 13 58.221 0.3 A 73 SER CB C 13 63.428 0.3 A 73 SER N N 15 112.786 0.2 A 74 SER H H 1 7.403 0.02 A 74 SER HA H 1 4.426 0.02 A 74 SER HBx H 1 3.994 0.02 A 74 SER HBy H 1 3.994 0.02 A 74 SER C C 13 176.404 0.3 A 74 SER CA C 13 57.728 0.3 A 74 SER CB C 13 63.990 0.3 A 74 SER N N 15 116.728 0.2 A 75 THR H H 1 8.887 0.02 A 75 THR HA H 1 4.460 0.02 A 75 THR HB H 1 4.395 0.02 A 75 THR HG2% H 1 1.316 0.02 A 75 THR C C 13 175.861 0.3 A 75 THR CA C 13 62.935 0.3 A 75 THR CB C 13 69.197 0.3 A 75 THR CG2 C 13 21.961 0.3 A 75 THR N N 15 118.571 0.2 A 76 SER H H 1 8.289 0.02 A 76 SER HA H 1 4.548 0.02 A 76 SER HBx H 1 3.904 0.02 A 76 SER HBy H 1 3.904 0.02 A 76 SER CA C 13 59.487 0.3 A 76 SER CB C 13 63.920 0.3 A 76 SER N N 15 117.729 0.2 A 77 ALA H H 1 8.182 0.02 A 77 ALA HA H 1 4.705 0.02 A 77 ALA HB% H 1 1.475 0.02 A 77 ALA C C 13 173.730 0.3 A 77 ALA CA C 13 50.832 0.3 A 77 ALA CB C 13 19.027 0.3 A 77 ALA N N 15 125.707 0.2 A 78 PRO HA H 1 4.466 0.02 A 78 PRO HBy H 1 2.410 0.02 A 78 PRO HBx H 1 2.029 0.02 A 78 PRO HGy H 1 2.145 0.02 A 78 PRO HGx H 1 2.063 0.02 A 78 PRO HDx H 1 3.396 0.02 A 78 PRO HDy H 1 3.522 0.02 A 78 PRO C C 13 178.233 0.3 A 78 PRO CA C 13 65.116 0.3 A 78 PRO CB C 13 31.552 0.3 A 78 PRO CG C 13 27.544 0.3 A 78 PRO CD C 13 50.728 0.3 A 79 GLY H H 1 8.213 0.02 A 79 GLY HAy H 1 4.235 0.02 A 79 GLY HAx H 1 3.676 0.02 A 79 GLY C C 13 173.469 0.3 A 79 GLY CA C 13 45.344 0.3 A 79 GLY N N 15 113.046 0.2 A 80 SER H H 1 7.773 0.02 A 80 SER HA H 1 4.466 0.02 A 80 SER HBy H 1 4.125 0.02 A 80 SER HBx H 1 3.674 0.02 A 80 SER C C 13 176.765 0.3 A 80 SER CA C 13 59.417 0.3 A 80 SER CB C 13 64.764 0.3 A 80 SER N N 15 113.020 0.2 A 81 ALA H H 1 8.859 0.02 A 81 ALA HA H 1 4.025 0.02 A 81 ALA HB% H 1 0.885 0.02 A 81 ALA C C 13 174.152 0.3 A 81 ALA CA C 13 54.069 0.3 A 81 ALA CB C 13 19.942 0.3 A 81 ALA N N 15 129.655 0.2 A 82 HIS H H 1 7.964 0.02 A 82 HIS HA H 1 5.268 0.02 A 82 HIS HBy H 1 2.861 0.02 A 82 HIS HBx H 1 2.630 0.02 A 82 HIS HD2 H 1 7.037 0.02 A 82 HIS C C 13 173.831 0.3 A 82 HIS CA C 13 53.858 0.3 A 82 HIS CB C 13 32.467 0.3 A 82 HIS CD2 C 13 120.120 0.3 A 82 HIS N N 15 115.482 0.2 A 83 GLN H H 1 9.024 0.02 A 83 GLN HA H 1 4.697 0.02 A 83 GLN HBy H 1 2.229 0.02 A 83 GLN HBx H 1 1.758 0.02 A 83 GLN HGx H 1 2.138 0.02 A 83 GLN HGy H 1 2.138 0.02 A 83 GLN C C 13 174.574 0.3 A 83 GLN CA C 13 52.943 0.3 A 83 GLN CB C 13 31.060 0.3 A 83 GLN CG C 13 33.032 0.3 A 83 GLN N N 15 118.323 0.2 A 84 ILE H H 1 8.889 0.02 A 84 ILE HA H 1 4.797 0.02 A 84 ILE HB H 1 1.969 0.02 A 84 ILE HG12 H 1 1.466 0.02 A 84 ILE HG13 H 1 1.175 0.02 A 84 ILE HG21 H 1 1.055 0.02 A 84 ILE HG22 H 1 1.055 0.02 A 84 ILE HG23 H 1 1.055 0.02 A 84 ILE HD1% H 1 0.704 0.02 A 84 ILE C C 13 175.439 0.3 A 84 ILE CA C 13 59.980 0.3 A 84 ILE CB C 13 38.589 0.3 A 84 ILE CG1 C 13 28.301 0.3 A 84 ILE CG2 C 13 17.797 0.3 A 84 ILE CD1 C 13 12.498 0.3 A 84 ILE N N 15 122.584 0.2 A 85 ASP H H 1 9.474 0.02 A 85 ASP HA H 1 4.987 0.02 A 85 ASP HBy H 1 2.886 0.02 A 85 ASP HBx H 1 2.533 0.02 A 85 ASP C C 13 176.564 0.3 A 85 ASP CA C 13 51.817 0.3 A 85 ASP CB C 13 41.192 0.3 A 85 ASP N N 15 129.892 0.2 A 86 THR H H 1 8.628 0.02 A 86 THR HA H 1 4.165 0.02 A 86 THR HB H 1 4.436 0.02 A 86 THR HG2% H 1 1.520 0.02 A 86 THR C C 13 176.895 0.3 A 86 THR CA C 13 65.890 0.3 A 86 THR CB C 13 68.986 0.3 A 86 THR CG2 C 13 22.812 0.3 A 86 THR N N 15 118.193 0.2 A 87 THR H H 1 8.226 0.02 A 87 THR HA H 1 3.924 0.02 A 87 THR HB H 1 4.117 0.02 A 87 THR HG2% H 1 1.155 0.02 A 87 THR C C 13 174.715 0.3 A 87 THR CA C 13 65.890 0.3 A 87 THR CB C 13 68.635 0.3 A 87 THR CG2 C 13 21.488 0.3 A 87 THR N N 15 119.171 0.2 A 88 ASN H H 1 7.476 0.02 A 88 ASN HA H 1 4.456 0.02 A 88 ASN HBy H 1 2.510 0.02 A 88 ASN HBx H 1 2.119 0.02 A 88 ASN C C 13 172.444 0.3 A 88 ASN CA C 13 52.380 0.3 A 88 ASN CB C 13 38.518 0.3 A 88 ASN N N 15 115.207 0.2 A 89 HIS H H 1 7.137 0.02 A 89 HIS HBx H 1 2.671 0.02 A 89 HIS HD2 H 1 6.857 0.02 A 89 HIS HE1 H 1 7.217 0.02 A 89 HIS C C 13 170.956 0.3 A 89 HIS CA C 13 54.702 0.3 A 89 HIS CB C 13 25.008 0.3 A 89 HIS CD2 C 13 118.480 0.3 A 89 HIS CE1 C 13 132.780 0.3 A 89 HIS N N 15 115.213 0.2 A 90 LYS H H 1 7.303 0.02 A 90 LYS HA H 1 5.318 0.02 A 90 LYS HBy H 1 1.507 0.02 A 90 LYS HBx H 1 1.287 0.02 A 90 LYS HGx H 1 0.934 0.02 A 90 LYS HGy H 1 0.934 0.02 A 90 LYS HDx H 1 1.345 0.02 A 90 LYS HDy H 1 1.406 0.02 A 90 LYS HEy H 1 2.832 0.02 A 90 LYS HEx H 1 2.792 0.02 A 90 LYS C C 13 175.057 0.3 A 90 LYS CA C 13 54.210 0.3 A 90 LYS CB C 13 37.533 0.3 A 90 LYS CG C 13 24.800 0.3 A 90 LYS CD C 13 29.720 0.3 A 90 LYS CE C 13 42.022 0.3 A 90 LYS N N 15 111.544 0.2 A 91 LEU H H 1 9.301 0.02 A 91 LEU HA H 1 5.208 0.02 A 91 LEU HBy H 1 2.149 0.02 A 91 LEU HBx H 1 1.617 0.02 A 91 LEU HG H 1 0.684 0.02 A 91 LEU HD11 H 1 0.948 0.02 A 91 LEU HD12 H 1 0.948 0.02 A 91 LEU HD13 H 1 0.948 0.02 A 91 LEU HD21 H 1 0.953 0.02 A 91 LEU HD22 H 1 0.953 0.02 A 91 LEU HD23 H 1 0.953 0.02 A 91 LEU C C 13 174.695 0.3 A 91 LEU CA C 13 54.210 0.3 A 91 LEU CB C 13 44.710 0.3 A 91 LEU CG C 13 28.585 0.3 A 91 LEU CDy C 13 23.286 0.3 A 91 LEU CDx C 13 23.096 0.3 A 91 LEU N N 15 124.405 0.2 A 92 ILE H H 1 9.399 0.02 A 92 ILE HA H 1 5.148 0.02 A 92 ILE HB H 1 1.728 0.02 A 92 ILE HG12 H 1 1.065 0.02 A 92 ILE HG13 H 1 1.496 0.02 A 92 ILE HG21 H 1 0.744 0.02 A 92 ILE HG22 H 1 0.744 0.02 A 92 ILE HG23 H 1 0.744 0.02 A 92 ILE HD1% H 1 0.894 0.02 A 92 ILE C C 13 177.167 0.3 A 92 ILE CA C 13 60.683 0.3 A 92 ILE CB C 13 40.840 0.3 A 92 ILE CG1 C 13 27.733 0.3 A 92 ILE CG2 C 13 18.649 0.3 A 92 ILE CD1 C 13 14.864 0.3 A 92 ILE N N 15 128.036 0.2 A 93 SER H H 1 9.892 0.02 A 93 SER HBy H 1 3.774 0.02 A 93 SER HBx H 1 3.543 0.02 A 93 SER C C 13 173.187 0.3 A 93 SER CA C 13 57.798 0.3 A 93 SER CB C 13 62.442 0.3 A 94 THR H H 1 9.149 0.02 A 94 THR HA H 1 4.050 0.02 A 94 THR HB H 1 3.938 0.02 A 94 THR HG2% H 1 0.924 0.02 A 94 THR C C 13 170.654 0.3 A 94 THR CA C 13 63.357 0.3 A 94 THR CB C 13 71.168 0.3 A 94 THR CG2 C 13 21.605 0.3 A 94 THR N N 15 124.506 0.2 A 95 PHE H H 1 8.603 0.02 A 95 PHE HA H 1 4.676 0.02 A 95 PHE HBy H 1 2.950 0.02 A 95 PHE HBx H 1 2.816 0.02 A 95 PHE HDx H 1 7.217 0.02 A 95 PHE HEx H 1 6.791 0.02 A 95 PHE HZ H 1 6.546 0.02 A 95 PHE C C 13 172.243 0.3 A 95 PHE CA C 13 55.969 0.3 A 95 PHE CB C 13 42.177 0.3 A 95 PHE CDx C 13 133.094 0.3 A 95 PHE CEx C 13 132.375 0.3 A 95 PHE CZ C 13 129.210 0.3 A 95 PHE N N 15 122.739 0.2 A 96 THR H H 1 10.031 0.02 A 96 THR HA H 1 4.200 0.02 A 96 THR HB H 1 4.052 0.02 A 96 THR HG2% H 1 1.095 0.02 A 96 THR C C 13 172.423 0.3 A 96 THR CA C 13 59.487 0.3 A 96 THR CB C 13 68.001 0.3 A 96 THR CG2 C 13 20.942 0.3 A 96 THR N N 15 128.241 0.2 A 97 PRO HA H 1 3.994 0.02 A 97 PRO HBy H 1 2.330 0.02 A 97 PRO HBx H 1 2.009 0.02 A 97 PRO HGx H 1 1.727 0.02 A 97 PRO HGy H 1 1.887 0.02 A 97 PRO HDx H 1 3.317 0.02 A 97 PRO HDy H 1 3.492 0.02 A 97 PRO C C 13 178.132 0.3 A 97 PRO CA C 13 62.372 0.3 A 97 PRO CB C 13 32.256 0.3 A 97 PRO CG C 13 27.165 0.3 A 97 PRO CD C 13 51.390 0.3 A 98 SER H H 1 9.723 0.02 A 98 SER HA H 1 4.155 0.02 A 98 SER HBx H 1 3.934 0.02 A 98 SER HBy H 1 3.934 0.02 A 98 SER C C 13 174.976 0.3 A 98 SER CA C 13 60.965 0.3 A 98 SER CB C 13 63.146 0.3 A 98 SER N N 15 119.659 0.2 A 99 ASN H H 1 8.200 0.02 A 99 ASN HA H 1 4.737 0.02 A 99 ASN HBy H 1 2.971 0.02 A 99 ASN HBx H 1 2.811 0.02 A 99 ASN C C 13 175.720 0.3 A 99 ASN CA C 13 52.732 0.3 A 99 ASN CB C 13 37.955 0.3 A 99 ASN N N 15 117.252 0.2 A 100 GLY H H 1 7.671 0.02 A 100 GLY HAy H 1 4.232 0.02 A 100 GLY HAx H 1 3.664 0.02 A 100 GLY C C 13 173.931 0.3 A 100 GLY CA C 13 45.203 0.3 A 100 GLY N N 15 107.526 0.2 A 101 GLY H H 1 7.786 0.02 A 101 GLY HAy H 1 4.045 0.02 A 101 GLY HAx H 1 3.954 0.02 A 101 GLY C C 13 172.624 0.3 A 101 GLY CA C 13 44.007 0.3 A 101 GLY N N 15 106.131 0.2 A 102 GLN H H 1 8.258 0.02 A 102 GLN HA H 1 4.155 0.02 A 102 GLN HBx H 1 2.039 0.02 A 102 GLN HBy H 1 2.039 0.02 A 102 GLN HGy H 1 2.533 0.02 A 102 GLN HGx H 1 2.532 0.02 A 102 GLN C C 13 176.082 0.3 A 102 GLN CA C 13 56.461 0.3 A 102 GLN CB C 13 29.512 0.3 A 102 GLN CG C 13 33.695 0.3 A 102 GLN N N 15 118.558 0.2 A 103 ALA H H 1 8.692 0.02 A 103 ALA HA H 1 4.755 0.02 A 103 ALA HB% H 1 1.307 0.02 A 103 ALA C C 13 178.233 0.3 A 103 ALA CA C 13 52.240 0.3 A 103 ALA CB C 13 19.801 0.3 A 103 ALA N N 15 126.707 0.2 A 104 THR H H 1 9.433 0.02 A 104 THR HA H 1 4.515 0.02 A 104 THR HB H 1 4.205 0.02 A 104 THR HG2% H 1 1.205 0.02 A 104 THR C C 13 173.107 0.3 A 104 THR CA C 13 63.639 0.3 A 104 THR CB C 13 71.238 0.3 A 104 THR CG2 C 13 20.731 0.3 A 104 THR N N 15 119.666 0.2 A 105 VAL H H 1 8.921 0.02 A 105 VAL HA H 1 4.626 0.02 A 105 VAL HB H 1 1.868 0.02 A 105 VAL HG11 H 1 0.738 0.02 A 105 VAL HG12 H 1 0.738 0.02 A 105 VAL HG13 H 1 0.738 0.02 A 105 VAL HG21 H 1 0.828 0.02 A 105 VAL HG22 H 1 0.828 0.02 A 105 VAL HG23 H 1 0.828 0.02 A 105 VAL C C 13 175.198 0.3 A 105 VAL CA C 13 61.950 0.3 A 105 VAL CB C 13 34.156 0.3 A 105 VAL CG1 C 13 21.550 0.3 A 105 VAL CGx C 13 21.204 0.3 A 105 VAL CGy C 13 21.550 0.3 A 105 VAL N N 15 129.571 0.2 A 106 LEU H H 1 9.199 0.02 A 106 LEU HA H 1 4.656 0.02 A 106 LEU HBy H 1 0.881 0.02 A 106 LEU HBx H 1 0.425 0.02 A 106 LEU HG H 1 0.714 0.02 A 106 LEU HD11 H 1 0.807 0.02 A 106 LEU HD12 H 1 0.807 0.02 A 106 LEU HD13 H 1 0.807 0.02 A 106 LEU HD21 H 1 0.793 0.02 A 106 LEU HD22 H 1 0.793 0.02 A 106 LEU HD23 H 1 0.793 0.02 A 106 LEU C C 13 175.177 0.3 A 106 LEU CA C 13 53.647 0.3 A 106 LEU CB C 13 41.896 0.3 A 106 LEU CG C 13 26.219 0.3 A 106 LEU CDx C 13 23.380 0.3 A 106 LEU CDy C 13 23.380 0.3 A 106 LEU N N 15 131.073 0.2 A 107 THR H H 1 8.556 0.02 A 107 THR HA H 1 5.559 0.02 A 107 THR HB H 1 3.943 0.02 A 107 THR HG2% H 1 1.165 0.02 A 107 THR C C 13 173.871 0.3 A 107 THR CA C 13 61.387 0.3 A 107 THR CB C 13 71.168 0.3 A 107 THR CG2 C 13 21.677 0.3 A 107 THR N N 15 117.035 0.2 A 108 TYR H H 1 9.590 0.02 A 108 TYR HA H 1 5.098 0.02 A 108 TYR HBy H 1 3.393 0.02 A 108 TYR HBx H 1 2.864 0.02 A 108 TYR HDy H 1 7.205 0.02 A 108 TYR HDx H 1 6.797 0.02 A 108 TYR HEy H 1 6.862 0.02 A 108 TYR HEx H 1 6.650 0.02 A 108 TYR C C 13 172.584 0.3 A 108 TYR CA C 13 56.884 0.3 A 108 TYR CB C 13 42.388 0.3 A 108 TYR CDy C 13 133.059 0.3 A 108 TYR CDx C 13 132.209 0.3 A 108 TYR CEy C 13 118.391 0.3 A 108 TYR CEx C 13 118.241 0.3 A 108 TYR N N 15 127.430 0.2 A 109 ASP H H 1 8.268 0.02 A 109 ASP HA H 1 5.178 0.02 A 109 ASP HBy H 1 2.811 0.02 A 109 ASP HBx H 1 2.159 0.02 A 109 ASP C C 13 176.263 0.3 A 109 ASP CA C 13 51.536 0.3 A 109 ASP CB C 13 42.248 0.3 A 109 ASP N N 15 128.666 0.2 A 110 TRP H H 1 7.793 0.02 A 110 TRP HA H 1 4.556 0.02 A 110 TRP HBx H 1 3.012 0.02 A 110 TRP HBy H 1 3.617 0.02 A 110 TRP HD1 H 1 7.020 0.02 A 110 TRP HE1 H 1 11.020 0.02 A 110 TRP HE3 H 1 6.767 0.02 A 110 TRP HZ2 H 1 7.200 0.02 A 110 TRP HZ3 H 1 6.655 0.02 A 110 TRP HH2 H 1 6.864 0.02 A 110 TRP C C 13 176.464 0.3 A 110 TRP CA C 13 57.939 0.3 A 110 TRP CB C 13 27.893 0.3 A 110 TRP CD1 C 13 127.800 0.3 A 110 TRP CE3 C 13 127.940 0.3 A 110 TRP CZ2 C 13 102.990 0.3 A 110 TRP CZ3 C 13 118.230 0.3 A 110 TRP CH2 C 13 118.230 0.3 A 110 TRP N N 15 121.816 0.2 A 110 TRP NE1 N 15 125.822 0.2 A 111 SER H H 1 8.700 0.02 A 111 SER HA H 1 4.315 0.02 A 111 SER HBy H 1 3.643 0.02 A 111 SER HBx H 1 3.453 0.02 A 111 SER C C 13 174.373 0.3 A 111 SER CA C 13 59.346 0.3 A 111 SER CB C 13 64.131 0.3 A 111 SER N N 15 119.386 0.2 A 112 ALA H H 1 7.908 0.02 A 112 ALA HA H 1 4.315 0.02 A 112 ALA HB% H 1 1.357 0.02 A 112 ALA C C 13 177.489 0.3 A 112 ALA CA C 13 52.873 0.3 A 112 ALA CB C 13 18.957 0.3 A 112 ALA N N 15 125.276 0.2 A 113 ASN H H 1 8.251 0.02 A 113 ASN HA H 1 4.717 0.02 A 113 ASN HBy H 1 2.901 0.02 A 113 ASN HBx H 1 2.781 0.02 A 113 ASN C C 13 175.579 0.3 A 113 ASN CA C 13 53.647 0.3 A 113 ASN CB C 13 39.081 0.3 A 113 ASN N N 15 117.194 0.2 A 114 GLY H H 1 8.266 0.02 A 114 GLY HAy H 1 4.005 0.02 A 114 GLY HAx H 1 3.964 0.02 A 114 GLY C C 13 174.112 0.3 A 114 GLY CA C 13 45.625 0.3 A 114 GLY N N 15 109.053 0.2 A 115 VAL H H 1 7.998 0.02 A 115 VAL HA H 1 4.145 0.02 A 115 VAL HB H 1 2.109 0.02 A 115 VAL HG11 H 1 0.934 0.02 A 115 VAL HG12 H 1 0.934 0.02 A 115 VAL HG13 H 1 0.934 0.02 A 115 VAL HG21 H 1 0.934 0.02 A 115 VAL HG22 H 1 0.934 0.02 A 115 VAL HG23 H 1 0.934 0.02 A 115 VAL C C 13 175.961 0.3 A 115 VAL CA C 13 62.513 0.3 A 115 VAL CB C 13 32.748 0.3 A 115 VAL CGx C 13 20.636 0.3 A 115 VAL CGy C 13 20.920 0.3 A 115 VAL N N 15 119.231 0.2 A 116 ASN H H 1 8.558 0.02 A 116 ASN HA H 1 4.837 0.02 A 116 ASN HBy H 1 2.891 0.02 A 116 ASN HBx H 1 2.781 0.02 A 116 ASN C C 13 174.896 0.3 A 116 ASN CA C 13 53.225 0.3 A 116 ASN CB C 13 39.363 0.3 A 116 ASN N N 15 122.117 0.2 A 117 SER H H 1 8.298 0.02 A 117 SER HA H 1 4.495 0.02 A 117 SER HBx H 1 3.884 0.02 A 117 SER HBy H 1 3.884 0.02 A 117 SER C C 13 173.348 0.3 A 117 SER CA C 13 58.502 0.3 A 117 SER CB C 13 63.990 0.3 A 117 SER N N 15 116.648 0.2 A 118 ASN H H 1 8.134 0.02 A 118 ASN HA H 1 4.484 0.02 A 118 ASN HBx H 1 2.686 0.02 A 118 ASN HBy H 1 2.686 0.02 A 118 ASN C C 13 179.499 0.3 A 118 ASN CA C 13 54.913 0.3 A 118 ASN CB C 13 40.489 0.3 A 118 ASN N N 15 125.917 0.2 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_ save_spectral_peak_list_1 _nef_nmr_spectrum.sf_category nef_nmr_spectrum _nef_nmr_spectrum.sf_framecode spectral_peak_list_1 _nef_nmr_spectrum.experiment_classification . _nef_nmr_spectrum.experiment_type . _nef_nmr_spectrum.num_dimensions 3 _nef_nmr_spectrum.chemical_shift_list . loop_ _nef_spectrum_dimension.dimension_id _nef_spectrum_dimension.axis_unit _nef_spectrum_dimension.axis_code _nef_spectrum_dimension.spectrometer_frequency _nef_spectrum_dimension.spectral_width _nef_spectrum_dimension.value_first_point _nef_spectrum_dimension.folding _nef_spectrum_dimension.absolute_peak_positions _nef_spectrum_dimension.is_acquisition 1 ppm . . 16 . . . . 2 ppm . . 11 . aliased . . 3 ppm . . 28 . aliased . . stop_ save_ save_spectral_peak_list_2 _nef_nmr_spectrum.sf_category nef_nmr_spectrum _nef_nmr_spectrum.sf_framecode spectral_peak_list_2 _nef_nmr_spectrum.experiment_classification . _nef_nmr_spectrum.experiment_type . _nef_nmr_spectrum.num_dimensions 3 _nef_nmr_spectrum.chemical_shift_list . loop_ _nef_spectrum_dimension.dimension_id _nef_spectrum_dimension.axis_unit _nef_spectrum_dimension.axis_code _nef_spectrum_dimension.spectrometer_frequency _nef_spectrum_dimension.spectral_width _nef_spectrum_dimension.value_first_point _nef_spectrum_dimension.folding _nef_spectrum_dimension.absolute_peak_positions _nef_spectrum_dimension.is_acquisition 1 ppm . . 16 . . . . 2 ppm . . 11 . aliased . . 3 ppm . . 30 . aliased . . stop_ save_