data_30573 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR ensemble of computationally designed protein XAA_GVDQ mutant M4L ; _BMRB_accession_number 30573 _BMRB_flat_file_name bmr30573.str _Entry_type original _Submission_date 2019-02-15 _Accession_date 2019-02-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wei K. Y. . 2 Moschidi D. . . 3 Nerli S. . . 4 Sgourakis N. . . 5 Baker D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 381 "13C chemical shifts" 891 "15N chemical shifts" 273 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-17 original BMRB . stop_ _Original_release_date 2019-03-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR ensemble of computationally designed protein XAA_GVDQ mutant M4L ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wei K. Y. . 2 Moschidi D. . . 3 Bick M. J. . 4 Nerli S. . . 5 McShan A. C. . 6 Carter L. P. . 7 Huang P. S. . 8 Fletcher D. A. . 9 Sgourakis N. G. . 10 Boyken S. E. . 11 Baker D. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Design construct XAA_GVDQ mutant M4L' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_1, 3' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10973.532 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GSHLGDLKYSLERLREILER LEENPSEKQIVEAIRAIVEN NAQIVEAIRAIVENNAQIVE NNRAIIEALEAIGVDQKILE EMKKQLKDLKRSLERG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 LEU 5 GLY 6 ASP 7 LEU 8 LYS 9 TYR 10 SER 11 LEU 12 GLU 13 ARG 14 LEU 15 ARG 16 GLU 17 ILE 18 LEU 19 GLU 20 ARG 21 LEU 22 GLU 23 GLU 24 ASN 25 PRO 26 SER 27 GLU 28 LYS 29 GLN 30 ILE 31 VAL 32 GLU 33 ALA 34 ILE 35 ARG 36 ALA 37 ILE 38 VAL 39 GLU 40 ASN 41 ASN 42 ALA 43 GLN 44 ILE 45 VAL 46 GLU 47 ALA 48 ILE 49 ARG 50 ALA 51 ILE 52 VAL 53 GLU 54 ASN 55 ASN 56 ALA 57 GLN 58 ILE 59 VAL 60 GLU 61 ASN 62 ASN 63 ARG 64 ALA 65 ILE 66 ILE 67 GLU 68 ALA 69 LEU 70 GLU 71 ALA 72 ILE 73 GLY 74 VAL 75 ASP 76 GLN 77 LYS 78 ILE 79 LEU 80 GLU 81 GLU 82 MET 83 LYS 84 LYS 85 GLN 86 LEU 87 LYS 88 ASP 89 LEU 90 LYS 91 ARG 92 SER 93 LEU 94 GLU 95 ARG 96 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '600 uM U-[15N, 12C, 2H] 13Ce Met 13Cb Ala 13Cd1 Ile 13Cd2 Leu 13Cg2 Val k170_MAI(LV)proS, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 600 uM 'U-[15N, 12C, 2H] 13Ce Met 13Cb Ala 13Cd1 Ile 13Cd2 Leu 13Cg2 Val' NaCl 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '400 uM U-[15N, 13C, 2H] k170_ILVstar, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM 'U-[15N, 13C, 2H]' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Rohl CA, Strauss CE, Misura KM, Baker D' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details 'TCI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CM-CMHM_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CM-CMHM NOESY' _Sample_label $sample_1 save_ save_3D_CM-NHN_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CM-NHN NOESY' _Sample_label $sample_1 save_ save_3D_HNHa-CMHM_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHa-CMHM NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.2 . pH pressure 1 . atm temperature 310.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D CM-CMHM NOESY' '3D CM-NHN NOESY' '3D HNHa-CMHM NOESY' '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HNCA' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 GLY H H 8.523 . 1 2 5 5 GLY C C 176.312 . 1 3 5 5 GLY CA C 46.573 . 1 4 5 5 GLY N N 109.713 . 1 5 6 6 ASP H H 8.063 . 1 6 6 6 ASP C C 179.194 . 1 7 6 6 ASP CA C 56.442 . 1 8 6 6 ASP CB C 39.568 . 1 9 6 6 ASP N N 122.961 . 1 10 7 7 LEU H H 8.094 . 1 11 7 7 LEU HD2 H 0.858 . 1 12 7 7 LEU C C 178.930 . 1 13 7 7 LEU CA C 57.720 . 1 14 7 7 LEU CB C 40.927 . 1 15 7 7 LEU CD2 C 24.869 . 1 16 7 7 LEU N N 122.354 . 1 17 8 8 LYS H H 8.040 . 1 18 8 8 LYS C C 178.912 . 1 19 8 8 LYS CA C 59.436 . 1 20 8 8 LYS CB C 31.294 . 1 21 8 8 LYS N N 119.542 . 1 22 9 9 TYR H H 8.064 . 1 23 9 9 TYR C C 178.069 . 1 24 9 9 TYR CA C 60.677 . 1 25 9 9 TYR CB C 37.337 . 1 26 9 9 TYR N N 120.207 . 1 27 10 10 SER H H 8.233 . 1 28 10 10 SER C C 177.347 . 1 29 10 10 SER CA C 61.167 . 1 30 10 10 SER CB C 62.309 . 1 31 10 10 SER N N 114.765 . 1 32 11 11 LEU H H 7.868 . 1 33 11 11 LEU HD2 H 0.951 . 1 34 11 11 LEU C C 178.431 . 1 35 11 11 LEU CA C 57.331 . 1 36 11 11 LEU CB C 40.912 . 1 37 11 11 LEU CD2 C 24.592 . 1 38 11 11 LEU N N 123.501 . 1 39 12 12 GLU H H 7.994 . 1 40 12 12 GLU C C 179.867 . 1 41 12 12 GLU CA C 59.160 . 1 42 12 12 GLU CB C 28.145 . 1 43 12 12 GLU N N 120.383 . 1 44 13 13 ARG H H 7.979 . 1 45 13 13 ARG C C 179.093 . 1 46 13 13 ARG CA C 58.292 . 1 47 13 13 ARG CB C 29.037 . 1 48 13 13 ARG N N 119.805 . 1 49 14 14 LEU H H 7.805 . 1 50 14 14 LEU HD2 H 0.827 . 1 51 14 14 LEU C C 178.342 . 1 52 14 14 LEU CA C 57.521 . 1 53 14 14 LEU CB C 40.887 . 1 54 14 14 LEU CD2 C 25.080 . 1 55 14 14 LEU N N 120.321 . 1 56 15 15 ARG H H 8.152 . 1 57 15 15 ARG C C 178.965 . 1 58 15 15 ARG CA C 59.945 . 1 59 15 15 ARG CB C 28.759 . 1 60 15 15 ARG N N 118.522 . 1 61 16 16 GLU H H 7.641 . 1 62 16 16 GLU C C 179.194 . 1 63 16 16 GLU CA C 59.113 . 1 64 16 16 GLU CB C 28.571 . 1 65 16 16 GLU N N 120.657 . 1 66 17 17 ILE H H 7.932 . 1 67 17 17 ILE HD1 H 0.789 . 1 68 17 17 ILE C C 178.433 . 1 69 17 17 ILE CA C 64.452 . 1 70 17 17 ILE CB C 37.197 . 1 71 17 17 ILE CD1 C 14.043 . 1 72 17 17 ILE N N 120.976 . 1 73 18 18 LEU H H 8.305 . 1 74 18 18 LEU HD2 H 0.918 . 1 75 18 18 LEU C C 177.847 . 1 76 18 18 LEU CA C 57.543 . 1 77 18 18 LEU CB C 40.548 . 1 78 18 18 LEU CD2 C 25.382 . 1 79 18 18 LEU N N 121.492 . 1 80 19 19 GLU H H 7.721 . 1 81 19 19 GLU C C 179.657 . 1 82 19 19 GLU CA C 59.155 . 1 83 19 19 GLU CB C 28.456 . 1 84 19 19 GLU N N 118.426 . 1 85 20 20 ARG H H 7.447 . 1 86 20 20 ARG C C 179.063 . 1 87 20 20 ARG CA C 58.417 . 1 88 20 20 ARG CB C 29.606 . 1 89 20 20 ARG N N 118.133 . 1 90 21 21 LEU H H 8.250 . 1 91 21 21 LEU HD2 H 0.846 . 1 92 21 21 LEU C C 176.879 . 1 93 21 21 LEU CA C 57.078 . 1 94 21 21 LEU CB C 41.007 . 1 95 21 21 LEU CD2 C 26.215 . 1 96 21 21 LEU N N 121.965 . 1 97 22 22 GLU H H 8.044 . 1 98 22 22 GLU C C 178.539 . 1 99 22 22 GLU CA C 58.375 . 1 100 22 22 GLU CB C 28.928 . 1 101 22 22 GLU N N 114.760 . 1 102 23 23 GLU H H 7.256 . 1 103 23 23 GLU C C 176.853 . 1 104 23 23 GLU CA C 57.523 . 1 105 23 23 GLU CB C 29.709 . 1 106 23 23 GLU N N 116.922 . 1 107 24 24 ASN H H 7.549 . 1 108 24 24 ASN CA C 51.114 . 1 109 24 24 ASN CB C 38.899 . 1 110 24 24 ASN N N 114.294 . 1 111 25 25 PRO C C 175.659 . 1 112 25 25 PRO CA C 63.248 . 1 113 25 25 PRO CB C 29.683 . 1 114 26 26 SER H H 7.246 . 1 115 26 26 SER C C 174.359 . 1 116 26 26 SER CA C 56.491 . 1 117 26 26 SER CB C 65.046 . 1 118 26 26 SER N N 113.473 . 1 119 27 27 GLU H H 8.987 . 1 120 27 27 GLU C C 177.816 . 1 121 27 27 GLU CA C 60.413 . 1 122 27 27 GLU CB C 29.328 . 1 123 27 27 GLU N N 123.099 . 1 124 28 28 LYS H H 8.261 . 1 125 28 28 LYS C C 179.147 . 1 126 28 28 LYS CA C 59.000 . 1 127 28 28 LYS CB C 31.558 . 1 128 28 28 LYS N N 117.594 . 1 129 29 29 GLN H H 7.571 . 1 130 29 29 GLN C C 178.660 . 1 131 29 29 GLN CA C 57.859 . 1 132 29 29 GLN CB C 29.213 . 1 133 29 29 GLN N N 118.257 . 1 134 30 30 ILE H H 8.282 . 1 135 30 30 ILE HD1 H 0.801 . 1 136 30 30 ILE C C 177.500 . 1 137 30 30 ILE CA C 65.658 . 1 138 30 30 ILE CB C 36.945 . 1 139 30 30 ILE CD1 C 13.175 . 1 140 30 30 ILE N N 122.452 . 1 141 31 31 VAL H H 8.112 . 1 142 31 31 VAL HG2 H 1.009 . 1 143 31 31 VAL C C 177.683 . 1 144 31 31 VAL CA C 67.474 . 1 145 31 31 VAL CB C 30.500 . 1 146 31 31 VAL CG2 C 23.027 . 1 147 31 31 VAL N N 120.104 . 1 148 32 32 GLU H H 7.909 . 1 149 32 32 GLU C C 179.546 . 1 150 32 32 GLU CA C 59.030 . 1 151 32 32 GLU CB C 28.627 . 1 152 32 32 GLU N N 119.117 . 1 153 33 33 ALA H H 8.111 . 1 154 33 33 ALA HB H 1.487 . 1 155 33 33 ALA C C 178.566 . 1 156 33 33 ALA CA C 55.030 . 1 157 33 33 ALA CB C 17.201 . 1 158 33 33 ALA N N 122.377 . 1 159 34 34 ILE H H 8.222 . 1 160 34 34 ILE HD1 H 0.713 . 1 161 34 34 ILE C C 177.665 . 1 162 34 34 ILE CA C 64.998 . 1 163 34 34 ILE CB C 35.862 . 1 164 34 34 ILE CD1 C 12.994 . 1 165 34 34 ILE N N 118.526 . 1 166 35 35 ARG H H 8.572 . 1 167 35 35 ARG C C 177.814 . 1 168 35 35 ARG CA C 59.727 . 1 169 35 35 ARG CB C 28.489 . 1 170 35 35 ARG N N 120.413 . 1 171 36 36 ALA H H 7.828 . 1 172 36 36 ALA HB H 1.504 . 1 173 36 36 ALA C C 181.073 . 1 174 36 36 ALA CA C 54.454 . 1 175 36 36 ALA CB C 17.779 . 1 176 36 36 ALA N N 120.751 . 1 177 37 37 ILE H H 8.513 . 1 178 37 37 ILE HD1 H 0.816 . 1 179 37 37 ILE C C 177.001 . 1 180 37 37 ILE CA C 65.598 . 1 181 37 37 ILE CB C 37.184 . 1 182 37 37 ILE CD1 C 14.249 . 1 183 37 37 ILE N N 122.671 . 1 184 38 38 VAL H H 8.381 . 1 185 38 38 VAL HG2 H 1.053 . 1 186 38 38 VAL C C 177.776 . 1 187 38 38 VAL CA C 67.638 . 1 188 38 38 VAL CB C 30.235 . 1 189 38 38 VAL CG2 C 23.484 . 1 190 38 38 VAL N N 121.009 . 1 191 39 39 GLU H H 8.118 . 1 192 39 39 GLU C C 179.515 . 1 193 39 39 GLU CA C 58.851 . 1 194 39 39 GLU CB C 28.379 . 1 195 39 39 GLU N N 117.941 . 1 196 40 40 ASN H H 8.011 . 1 197 40 40 ASN C C 176.940 . 1 198 40 40 ASN CA C 56.664 . 1 199 40 40 ASN CB C 39.886 . 1 200 40 40 ASN N N 120.577 . 1 201 41 41 ASN H H 9.408 . 1 202 41 41 ASN C C 177.966 . 1 203 41 41 ASN CA C 56.696 . 1 204 41 41 ASN CB C 36.024 . 1 205 41 41 ASN N N 122.852 . 1 206 42 42 ALA H H 8.452 . 1 207 42 42 ALA HB H 1.588 . 1 208 42 42 ALA C C 180.635 . 1 209 42 42 ALA CA C 55.174 . 1 210 42 42 ALA CB C 17.225 . 1 211 42 42 ALA N N 121.906 . 1 212 43 43 GLN H H 7.592 . 1 213 43 43 GLN C C 179.489 . 1 214 43 43 GLN CA C 57.990 . 1 215 43 43 GLN CB C 27.767 . 1 216 43 43 GLN N N 118.267 . 1 217 44 44 ILE H H 8.531 . 1 218 44 44 ILE HD1 H 0.796 . 1 219 44 44 ILE C C 177.775 . 1 220 44 44 ILE CA C 65.760 . 1 221 44 44 ILE CB C 36.835 . 1 222 44 44 ILE CD1 C 12.977 . 1 223 44 44 ILE N N 123.948 . 1 224 45 45 VAL H H 8.398 . 1 225 45 45 VAL HG2 H 1.115 . 1 226 45 45 VAL C C 177.644 . 1 227 45 45 VAL CB C 30.549 . 1 228 45 45 VAL CG2 C 24.218 . 1 229 45 45 VAL N N 119.759 . 1 230 46 46 GLU H H 7.652 . 1 231 46 46 GLU C C 178.853 . 1 232 46 46 GLU CA C 58.452 . 1 233 46 46 GLU CB C 28.363 . 1 234 46 46 GLU N N 118.940 . 1 235 47 47 ALA H H 8.032 . 1 236 47 47 ALA HB H 1.546 . 1 237 47 47 ALA C C 179.824 . 1 238 47 47 ALA CA C 54.671 . 1 239 47 47 ALA CB C 17.255 . 1 240 47 47 ALA N N 123.131 . 1 241 48 48 ILE H H 8.348 . 1 242 48 48 ILE HD1 H 0.747 . 1 243 48 48 ILE C C 177.274 . 1 244 48 48 ILE CA C 65.013 . 1 245 48 48 ILE CB C 36.520 . 1 246 48 48 ILE CD1 C 13.788 . 1 247 48 48 ILE N N 118.858 . 1 248 49 49 ARG H H 8.384 . 1 249 49 49 ARG C C 178.584 . 1 250 49 49 ARG CA C 59.719 . 1 251 49 49 ARG CB C 28.694 . 1 252 49 49 ARG N N 120.447 . 1 253 50 50 ALA H H 7.637 . 1 254 50 50 ALA HB H 1.489 . 1 255 50 50 ALA C C 180.473 . 1 256 50 50 ALA CA C 54.546 . 1 257 50 50 ALA CB C 17.304 . 1 258 50 50 ALA N N 120.896 . 1 259 51 51 ILE H H 7.972 . 1 260 51 51 ILE HD1 H 0.809 . 1 261 51 51 ILE C C 178.031 . 1 262 51 51 ILE CA C 64.961 . 1 263 51 51 ILE CB C 37.366 . 1 264 51 51 ILE CD1 C 14.256 . 1 265 51 51 ILE N N 120.701 . 1 266 52 52 VAL H H 8.532 . 1 267 52 52 VAL HG2 H 1.111 . 1 268 52 52 VAL C C 179.285 . 1 269 52 52 VAL CA C 66.651 . 1 270 52 52 VAL CB C 30.863 . 1 271 52 52 VAL CG2 C 22.994 . 1 272 52 52 VAL N N 121.203 . 1 273 53 53 GLU H H 7.972 . 1 274 53 53 GLU C C 179.401 . 1 275 53 53 GLU CA C 59.046 . 1 276 53 53 GLU CB C 28.351 . 1 277 53 53 GLU N N 120.527 . 1 278 54 54 ASN H H 8.158 . 1 279 54 54 ASN C C 177.471 . 1 280 54 54 ASN CA C 56.116 . 1 281 54 54 ASN CB C 38.330 . 1 282 54 54 ASN N N 119.945 . 1 283 55 55 ASN H H 8.950 . 1 284 55 55 ASN C C 177.317 . 1 285 55 55 ASN CA C 56.230 . 1 286 55 55 ASN CB C 37.518 . 1 287 55 55 ASN N N 120.428 . 1 288 56 56 ALA H H 7.960 . 1 289 56 56 ALA HB H 1.607 . 1 290 56 56 ALA C C 180.564 . 1 291 56 56 ALA CA C 54.936 . 1 292 56 56 ALA CB C 16.891 . 1 293 56 56 ALA N N 121.359 . 1 294 57 57 GLN H H 7.754 . 1 295 57 57 GLN C C 179.466 . 1 296 57 57 GLN CA C 58.164 . 1 297 57 57 GLN CB C 28.395 . 1 298 57 57 GLN N N 118.376 . 1 299 58 58 ILE H H 8.481 . 1 300 58 58 ILE HD1 H 0.812 . 1 301 58 58 ILE C C 177.455 . 1 302 58 58 ILE CA C 65.825 . 1 303 58 58 ILE CB C 37.057 . 1 304 58 58 ILE CD1 C 12.979 . 1 305 58 58 ILE N N 123.947 . 1 306 59 59 VAL H H 7.956 . 1 307 59 59 VAL HG2 H 1.091 . 1 308 59 59 VAL C C 177.630 . 1 309 59 59 VAL CA C 67.069 . 1 310 59 59 VAL CB C 30.541 . 1 311 59 59 VAL CG2 C 24.611 . 1 312 59 59 VAL N N 118.619 . 1 313 60 60 GLU H H 7.481 . 1 314 60 60 GLU C C 178.669 . 1 315 60 60 GLU CA C 58.089 . 1 316 60 60 GLU CB C 28.621 . 1 317 60 60 GLU N N 117.999 . 1 318 61 61 ASN H H 7.847 . 1 319 61 61 ASN C C 176.825 . 1 320 61 61 ASN CA C 56.168 . 1 321 61 61 ASN CB C 39.512 . 1 322 61 61 ASN N N 123.038 . 1 323 62 62 ASN H H 8.822 . 1 324 62 62 ASN C C 177.775 . 1 325 62 62 ASN CA C 57.141 . 1 326 62 62 ASN CB C 36.240 . 1 327 62 62 ASN N N 121.786 . 1 328 63 63 ARG H H 8.398 . 1 329 63 63 ARG C C 178.189 . 1 330 63 63 ARG CA C 59.643 . 1 331 63 63 ARG CB C 27.786 . 1 332 63 63 ARG N N 119.759 . 1 333 64 64 ALA H H 7.672 . 1 334 64 64 ALA HB H 1.636 . 1 335 64 64 ALA C C 180.193 . 1 336 64 64 ALA CA C 54.911 . 1 337 64 64 ALA CB C 17.637 . 1 338 64 64 ALA N N 123.214 . 1 339 65 65 ILE H H 8.368 . 1 340 65 65 ILE HD1 H 0.750 . 1 341 65 65 ILE C C 177.885 . 1 342 65 65 ILE CA C 65.505 . 1 343 65 65 ILE CB C 37.292 . 1 344 65 65 ILE CD1 C 13.054 . 1 345 65 65 ILE N N 121.311 . 1 346 66 66 ILE H H 8.329 . 1 347 66 66 ILE HD1 H 0.895 . 1 348 66 66 ILE C C 178.183 . 1 349 66 66 ILE CA C 65.648 . 1 350 66 66 ILE CB C 36.867 . 1 351 66 66 ILE CD1 C 14.947 . 1 352 66 66 ILE N N 120.801 . 1 353 67 67 GLU H H 8.148 . 1 354 67 67 GLU C C 180.068 . 1 355 67 67 GLU CA C 59.153 . 1 356 67 67 GLU CB C 28.420 . 1 357 67 67 GLU N N 120.271 . 1 358 68 68 ALA H H 8.123 . 1 359 68 68 ALA HB H 1.611 . 1 360 68 68 ALA C C 179.637 . 1 361 68 68 ALA CA C 54.583 . 1 362 68 68 ALA CB C 17.372 . 1 363 68 68 ALA N N 124.355 . 1 364 69 69 LEU H H 8.231 . 1 365 69 69 LEU HD2 H 0.695 . 1 366 69 69 LEU C C 179.069 . 1 367 69 69 LEU CA C 56.953 . 1 368 69 69 LEU CB C 40.099 . 1 369 69 69 LEU CD2 C 22.809 . 1 370 69 69 LEU N N 117.778 . 1 371 70 70 GLU H H 8.259 . 1 372 70 70 GLU C C 179.526 . 1 373 70 70 GLU CA C 59.071 . 1 374 70 70 GLU CB C 28.526 . 1 375 70 70 GLU N N 120.345 . 1 376 71 71 ALA H H 7.684 . 1 377 71 71 ALA HB H 1.547 . 1 378 71 71 ALA C C 179.763 . 1 379 71 71 ALA CA C 54.082 . 1 380 71 71 ALA CB C 17.502 . 1 381 71 71 ALA N N 121.842 . 1 382 72 72 ILE H H 7.609 . 1 383 72 72 ILE HD1 H 0.743 . 1 384 72 72 ILE C C 176.613 . 1 385 72 72 ILE CA C 61.863 . 1 386 72 72 ILE CB C 37.508 . 1 387 72 72 ILE CD1 C 14.135 . 1 388 72 72 ILE N N 114.454 . 1 389 73 73 GLY H H 7.618 . 1 390 73 73 GLY C C 174.558 . 1 391 73 73 GLY CA C 45.453 . 1 392 73 73 GLY N N 108.222 . 1 393 74 74 VAL H H 7.482 . 1 394 74 74 VAL HG2 H 0.963 . 1 395 74 74 VAL C C 173.918 . 1 396 74 74 VAL CA C 61.970 . 1 397 74 74 VAL CB C 31.882 . 1 398 74 74 VAL CG2 C 22.600 . 1 399 74 74 VAL N N 121.088 . 1 400 75 75 ASP H H 8.055 . 1 401 75 75 ASP C C 176.950 . 1 402 75 75 ASP CA C 55.146 . 1 403 75 75 ASP CB C 42.761 . 1 404 75 75 ASP N N 124.550 . 1 405 76 76 GLN H H 8.566 . 1 406 76 76 GLN C C 177.832 . 1 407 76 76 GLN CA C 58.781 . 1 408 76 76 GLN CB C 28.043 . 1 409 76 76 GLN N N 125.203 . 1 410 77 77 LYS H H 8.500 . 1 411 77 77 LYS C C 179.792 . 1 412 77 77 LYS CA C 59.000 . 1 413 77 77 LYS CB C 30.779 . 1 414 77 77 LYS N N 119.675 . 1 415 78 78 ILE H H 7.357 . 1 416 78 78 ILE HD1 H 0.902 . 1 417 78 78 ILE C C 178.574 . 1 418 78 78 ILE CA C 62.966 . 1 419 78 78 ILE CB C 37.187 . 1 420 78 78 ILE CD1 C 12.809 . 1 421 78 78 ILE N N 119.805 . 1 422 79 79 LEU H H 7.815 . 1 423 79 79 LEU HD2 H 0.834 . 1 424 79 79 LEU C C 178.672 . 1 425 79 79 LEU CA C 57.205 . 1 426 79 79 LEU CB C 40.910 . 1 427 79 79 LEU CD2 C 24.029 . 1 428 79 79 LEU N N 120.774 . 1 429 80 80 GLU H H 8.290 . 1 430 80 80 GLU C C 179.539 . 1 431 80 80 GLU CA C 59.224 . 1 432 80 80 GLU CB C 28.605 . 1 433 80 80 GLU N N 118.392 . 1 434 81 81 GLU H H 7.460 . 1 435 81 81 GLU C C 179.034 . 1 436 81 81 GLU CA C 58.920 . 1 437 81 81 GLU CB C 28.436 . 1 438 81 81 GLU N N 119.690 . 1 439 82 82 MET H H 7.955 . 1 440 82 82 MET C C 178.885 . 1 441 82 82 MET CA C 59.082 . 1 442 82 82 MET CB C 33.082 . 1 443 82 82 MET N N 118.870 . 1 444 83 83 LYS H H 8.485 . 1 445 83 83 LYS C C 179.661 . 1 446 83 83 LYS CA C 59.993 . 1 447 83 83 LYS CB C 31.602 . 1 448 83 83 LYS N N 118.634 . 1 449 84 84 LYS H H 7.894 . 1 450 84 84 LYS C C 178.746 . 1 451 84 84 LYS CA C 59.311 . 1 452 84 84 LYS CB C 31.264 . 1 453 84 84 LYS N N 122.358 . 1 454 85 85 GLN H H 7.882 . 1 455 85 85 GLN C C 179.865 . 1 456 85 85 GLN CA C 57.980 . 1 457 85 85 GLN CB C 28.065 . 1 458 85 85 GLN N N 118.637 . 1 459 86 86 LEU H H 7.957 . 1 460 86 86 LEU HD2 H 0.903 . 1 461 86 86 LEU C C 178.511 . 1 462 86 86 LEU CA C 57.070 . 1 463 86 86 LEU CB C 40.999 . 1 464 86 86 LEU CD2 C 23.642 . 1 465 86 86 LEU N N 119.808 . 1 466 87 87 LYS H H 7.942 . 1 467 87 87 LYS C C 179.285 . 1 468 87 87 LYS CA C 59.108 . 1 469 87 87 LYS CB C 31.237 . 1 470 87 87 LYS N N 120.919 . 1 471 88 88 ASP H H 7.972 . 1 472 88 88 ASP C C 179.113 . 1 473 88 88 ASP CA C 56.659 . 1 474 88 88 ASP CB C 39.651 . 1 475 88 88 ASP N N 120.527 . 1 476 89 89 LEU H H 8.149 . 1 477 89 89 LEU HD2 H 0.851 . 1 478 89 89 LEU C C 178.924 . 1 479 89 89 LEU CA C 57.486 . 1 480 89 89 LEU CB C 41.757 . 1 481 89 89 LEU CD2 C 24.979 . 1 482 89 89 LEU N N 123.432 . 1 483 90 90 LYS H H 8.282 . 1 484 90 90 LYS C C 178.835 . 1 485 90 90 LYS CA C 58.994 . 1 486 90 90 LYS CB C 31.206 . 1 487 90 90 LYS N N 119.053 . 1 488 91 91 ARG H H 7.759 . 1 489 91 91 ARG C C 178.425 . 1 490 91 91 ARG CA C 58.125 . 1 491 91 91 ARG CB C 29.153 . 1 492 91 91 ARG N N 118.440 . 1 493 92 92 SER H H 7.876 . 1 494 92 92 SER C C 175.878 . 1 495 92 92 SER CA C 60.078 . 1 496 92 92 SER CB C 63.006 . 1 497 92 92 SER N N 114.793 . 1 498 93 93 LEU H H 7.763 . 1 499 93 93 LEU C C 177.827 . 1 500 93 93 LEU CA C 55.600 . 1 501 93 93 LEU CB C 41.409 . 1 502 93 93 LEU N N 122.152 . 1 503 94 94 GLU H H 7.906 . 1 504 94 94 GLU C C 176.506 . 1 505 94 94 GLU CA C 56.621 . 1 506 94 94 GLU CB C 29.325 . 1 507 94 94 GLU N N 120.595 . 1 508 95 95 ARG H H 8.002 . 1 509 95 95 ARG C C 175.958 . 1 510 95 95 ARG CA C 55.558 . 1 511 95 95 ARG CB C 30.334 . 1 512 95 95 ARG N N 120.826 . 1 513 96 96 GLY H H 7.926 . 1 514 96 96 GLY CA C 45.912 . 1 515 96 96 GLY N N 115.612 . 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D CM-CMHM NOESY' '3D CM-NHN NOESY' '3D HNHa-CMHM NOESY' '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HNCA' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 GLY H H 8.523 . 1 2 5 5 GLY C C 176.312 . 1 3 5 5 GLY CA C 46.573 . 1 4 5 5 GLY N N 109.713 . 1 5 6 6 ASP H H 8.063 . 1 6 6 6 ASP C C 179.194 . 1 7 6 6 ASP CA C 56.442 . 1 8 6 6 ASP CB C 39.568 . 1 9 6 6 ASP N N 122.961 . 1 10 7 7 LEU H H 8.094 . 1 11 7 7 LEU HD2 H 0.858 . 1 12 7 7 LEU C C 178.930 . 1 13 7 7 LEU CA C 57.720 . 1 14 7 7 LEU CB C 40.927 . 1 15 7 7 LEU CD2 C 24.869 . 1 16 7 7 LEU N N 122.354 . 1 17 8 8 LYS H H 8.040 . 1 18 8 8 LYS C C 178.912 . 1 19 8 8 LYS CA C 59.436 . 1 20 8 8 LYS CB C 31.294 . 1 21 8 8 LYS N N 119.542 . 1 22 9 9 TYR H H 8.064 . 1 23 9 9 TYR C C 178.069 . 1 24 9 9 TYR CA C 60.677 . 1 25 9 9 TYR CB C 37.337 . 1 26 9 9 TYR N N 120.207 . 1 27 10 10 SER H H 8.233 . 1 28 10 10 SER C C 177.347 . 1 29 10 10 SER CA C 61.167 . 1 30 10 10 SER CB C 62.309 . 1 31 10 10 SER N N 114.765 . 1 32 11 11 LEU H H 7.868 . 1 33 11 11 LEU HD2 H 0.951 . 1 34 11 11 LEU C C 178.431 . 1 35 11 11 LEU CA C 57.331 . 1 36 11 11 LEU CB C 40.912 . 1 37 11 11 LEU CD2 C 24.592 . 1 38 11 11 LEU N N 123.501 . 1 39 12 12 GLU H H 7.994 . 1 40 12 12 GLU C C 179.867 . 1 41 12 12 GLU CA C 59.160 . 1 42 12 12 GLU CB C 28.145 . 1 43 12 12 GLU N N 120.383 . 1 44 13 13 ARG H H 7.979 . 1 45 13 13 ARG C C 179.093 . 1 46 13 13 ARG CA C 58.292 . 1 47 13 13 ARG CB C 29.037 . 1 48 13 13 ARG N N 119.805 . 1 49 14 14 LEU H H 7.805 . 1 50 14 14 LEU HD2 H 0.827 . 1 51 14 14 LEU C C 178.342 . 1 52 14 14 LEU CA C 57.521 . 1 53 14 14 LEU CB C 40.887 . 1 54 14 14 LEU CD2 C 25.080 . 1 55 14 14 LEU N N 120.321 . 1 56 15 15 ARG H H 8.152 . 1 57 15 15 ARG C C 178.965 . 1 58 15 15 ARG CA C 59.945 . 1 59 15 15 ARG CB C 28.759 . 1 60 15 15 ARG N N 118.522 . 1 61 16 16 GLU H H 7.641 . 1 62 16 16 GLU C C 179.194 . 1 63 16 16 GLU CA C 59.113 . 1 64 16 16 GLU CB C 28.571 . 1 65 16 16 GLU N N 120.657 . 1 66 17 17 ILE H H 7.932 . 1 67 17 17 ILE HD1 H 0.789 . 1 68 17 17 ILE C C 178.433 . 1 69 17 17 ILE CA C 64.452 . 1 70 17 17 ILE CB C 37.197 . 1 71 17 17 ILE CD1 C 14.043 . 1 72 17 17 ILE N N 120.976 . 1 73 18 18 LEU H H 8.305 . 1 74 18 18 LEU HD2 H 0.918 . 1 75 18 18 LEU C C 177.847 . 1 76 18 18 LEU CA C 57.543 . 1 77 18 18 LEU CB C 40.548 . 1 78 18 18 LEU CD2 C 25.382 . 1 79 18 18 LEU N N 121.492 . 1 80 19 19 GLU H H 7.721 . 1 81 19 19 GLU C C 179.657 . 1 82 19 19 GLU CA C 59.155 . 1 83 19 19 GLU CB C 28.456 . 1 84 19 19 GLU N N 118.426 . 1 85 20 20 ARG H H 7.447 . 1 86 20 20 ARG C C 179.063 . 1 87 20 20 ARG CA C 58.417 . 1 88 20 20 ARG CB C 29.606 . 1 89 20 20 ARG N N 118.133 . 1 90 21 21 LEU H H 8.250 . 1 91 21 21 LEU HD2 H 0.846 . 1 92 21 21 LEU C C 176.879 . 1 93 21 21 LEU CA C 57.078 . 1 94 21 21 LEU CB C 41.007 . 1 95 21 21 LEU CD2 C 26.215 . 1 96 21 21 LEU N N 121.965 . 1 97 22 22 GLU H H 8.044 . 1 98 22 22 GLU C C 178.539 . 1 99 22 22 GLU CA C 58.375 . 1 100 22 22 GLU CB C 28.928 . 1 101 22 22 GLU N N 114.760 . 1 102 23 23 GLU H H 7.256 . 1 103 23 23 GLU C C 176.853 . 1 104 23 23 GLU CA C 57.523 . 1 105 23 23 GLU CB C 29.709 . 1 106 23 23 GLU N N 116.922 . 1 107 24 24 ASN H H 7.549 . 1 108 24 24 ASN CA C 51.114 . 1 109 24 24 ASN CB C 38.899 . 1 110 24 24 ASN N N 114.294 . 1 111 25 25 PRO C C 175.659 . 1 112 25 25 PRO CA C 63.248 . 1 113 25 25 PRO CB C 29.683 . 1 114 26 26 SER H H 7.246 . 1 115 26 26 SER C C 174.359 . 1 116 26 26 SER CA C 56.491 . 1 117 26 26 SER CB C 65.046 . 1 118 26 26 SER N N 113.473 . 1 119 27 27 GLU H H 8.987 . 1 120 27 27 GLU C C 177.816 . 1 121 27 27 GLU CA C 60.413 . 1 122 27 27 GLU CB C 29.328 . 1 123 27 27 GLU N N 123.099 . 1 124 28 28 LYS H H 8.261 . 1 125 28 28 LYS C C 179.147 . 1 126 28 28 LYS CA C 59.000 . 1 127 28 28 LYS CB C 31.558 . 1 128 28 28 LYS N N 117.594 . 1 129 29 29 GLN H H 7.571 . 1 130 29 29 GLN C C 178.660 . 1 131 29 29 GLN CA C 57.859 . 1 132 29 29 GLN CB C 29.213 . 1 133 29 29 GLN N N 118.257 . 1 134 30 30 ILE H H 8.282 . 1 135 30 30 ILE HD1 H 0.801 . 1 136 30 30 ILE C C 177.500 . 1 137 30 30 ILE CA C 65.658 . 1 138 30 30 ILE CB C 36.945 . 1 139 30 30 ILE CD1 C 13.175 . 1 140 30 30 ILE N N 122.452 . 1 141 31 31 VAL H H 8.112 . 1 142 31 31 VAL HG2 H 1.009 . 1 143 31 31 VAL C C 177.683 . 1 144 31 31 VAL CA C 67.474 . 1 145 31 31 VAL CB C 30.500 . 1 146 31 31 VAL CG2 C 23.027 . 1 147 31 31 VAL N N 120.104 . 1 148 32 32 GLU H H 7.909 . 1 149 32 32 GLU C C 179.546 . 1 150 32 32 GLU CA C 59.030 . 1 151 32 32 GLU CB C 28.627 . 1 152 32 32 GLU N N 119.117 . 1 153 33 33 ALA H H 8.111 . 1 154 33 33 ALA HB H 1.487 . 1 155 33 33 ALA C C 178.566 . 1 156 33 33 ALA CA C 55.030 . 1 157 33 33 ALA CB C 17.201 . 1 158 33 33 ALA N N 122.377 . 1 159 34 34 ILE H H 8.222 . 1 160 34 34 ILE HD1 H 0.713 . 1 161 34 34 ILE C C 177.665 . 1 162 34 34 ILE CA C 64.998 . 1 163 34 34 ILE CB C 35.862 . 1 164 34 34 ILE CD1 C 12.994 . 1 165 34 34 ILE N N 118.526 . 1 166 35 35 ARG H H 8.572 . 1 167 35 35 ARG C C 177.814 . 1 168 35 35 ARG CA C 59.727 . 1 169 35 35 ARG CB C 28.489 . 1 170 35 35 ARG N N 120.413 . 1 171 36 36 ALA H H 7.828 . 1 172 36 36 ALA HB H 1.504 . 1 173 36 36 ALA C C 181.073 . 1 174 36 36 ALA CA C 54.454 . 1 175 36 36 ALA CB C 17.779 . 1 176 36 36 ALA N N 120.751 . 1 177 37 37 ILE H H 8.513 . 1 178 37 37 ILE HD1 H 0.816 . 1 179 37 37 ILE C C 177.001 . 1 180 37 37 ILE CA C 65.598 . 1 181 37 37 ILE CB C 37.184 . 1 182 37 37 ILE CD1 C 14.249 . 1 183 37 37 ILE N N 122.671 . 1 184 38 38 VAL H H 8.381 . 1 185 38 38 VAL HG2 H 1.053 . 1 186 38 38 VAL C C 177.776 . 1 187 38 38 VAL CA C 67.638 . 1 188 38 38 VAL CB C 30.235 . 1 189 38 38 VAL CG2 C 23.484 . 1 190 38 38 VAL N N 121.009 . 1 191 39 39 GLU H H 8.118 . 1 192 39 39 GLU C C 179.515 . 1 193 39 39 GLU CA C 58.851 . 1 194 39 39 GLU CB C 28.379 . 1 195 39 39 GLU N N 117.941 . 1 196 40 40 ASN H H 8.011 . 1 197 40 40 ASN C C 176.940 . 1 198 40 40 ASN CA C 56.664 . 1 199 40 40 ASN CB C 39.886 . 1 200 40 40 ASN N N 120.577 . 1 201 41 41 ASN H H 9.408 . 1 202 41 41 ASN C C 177.966 . 1 203 41 41 ASN CA C 56.696 . 1 204 41 41 ASN CB C 36.024 . 1 205 41 41 ASN N N 122.852 . 1 206 42 42 ALA H H 8.452 . 1 207 42 42 ALA HB H 1.588 . 1 208 42 42 ALA C C 180.635 . 1 209 42 42 ALA CA C 55.174 . 1 210 42 42 ALA CB C 17.225 . 1 211 42 42 ALA N N 121.906 . 1 212 43 43 GLN H H 7.592 . 1 213 43 43 GLN C C 179.489 . 1 214 43 43 GLN CA C 57.990 . 1 215 43 43 GLN CB C 27.767 . 1 216 43 43 GLN N N 118.267 . 1 217 44 44 ILE H H 8.531 . 1 218 44 44 ILE HD1 H 0.796 . 1 219 44 44 ILE C C 177.775 . 1 220 44 44 ILE CA C 65.760 . 1 221 44 44 ILE CB C 36.835 . 1 222 44 44 ILE CD1 C 12.977 . 1 223 44 44 ILE N N 123.948 . 1 224 45 45 VAL H H 8.398 . 1 225 45 45 VAL HG2 H 1.115 . 1 226 45 45 VAL C C 177.644 . 1 227 45 45 VAL CB C 30.549 . 1 228 45 45 VAL CG2 C 24.218 . 1 229 45 45 VAL N N 119.759 . 1 230 46 46 GLU H H 7.652 . 1 231 46 46 GLU C C 178.853 . 1 232 46 46 GLU CA C 58.452 . 1 233 46 46 GLU CB C 28.363 . 1 234 46 46 GLU N N 118.940 . 1 235 47 47 ALA H H 8.032 . 1 236 47 47 ALA HB H 1.546 . 1 237 47 47 ALA C C 179.824 . 1 238 47 47 ALA CA C 54.671 . 1 239 47 47 ALA CB C 17.255 . 1 240 47 47 ALA N N 123.131 . 1 241 48 48 ILE H H 8.348 . 1 242 48 48 ILE HD1 H 0.747 . 1 243 48 48 ILE C C 177.274 . 1 244 48 48 ILE CA C 65.013 . 1 245 48 48 ILE CB C 36.520 . 1 246 48 48 ILE CD1 C 13.788 . 1 247 48 48 ILE N N 118.858 . 1 248 49 49 ARG H H 8.384 . 1 249 49 49 ARG C C 178.584 . 1 250 49 49 ARG CA C 59.719 . 1 251 49 49 ARG CB C 28.694 . 1 252 49 49 ARG N N 120.447 . 1 253 50 50 ALA H H 7.637 . 1 254 50 50 ALA HB H 1.489 . 1 255 50 50 ALA C C 180.473 . 1 256 50 50 ALA CA C 54.546 . 1 257 50 50 ALA CB C 17.304 . 1 258 50 50 ALA N N 120.896 . 1 259 51 51 ILE H H 7.972 . 1 260 51 51 ILE HD1 H 0.809 . 1 261 51 51 ILE C C 178.031 . 1 262 51 51 ILE CA C 64.961 . 1 263 51 51 ILE CB C 37.366 . 1 264 51 51 ILE CD1 C 14.256 . 1 265 51 51 ILE N N 120.701 . 1 266 52 52 VAL H H 8.532 . 1 267 52 52 VAL HG2 H 1.111 . 1 268 52 52 VAL C C 179.285 . 1 269 52 52 VAL CA C 66.651 . 1 270 52 52 VAL CB C 30.863 . 1 271 52 52 VAL CG2 C 22.994 . 1 272 52 52 VAL N N 121.203 . 1 273 53 53 GLU H H 7.972 . 1 274 53 53 GLU C C 179.401 . 1 275 53 53 GLU CA C 59.046 . 1 276 53 53 GLU CB C 28.351 . 1 277 53 53 GLU N N 120.527 . 1 278 54 54 ASN H H 8.158 . 1 279 54 54 ASN C C 177.471 . 1 280 54 54 ASN CA C 56.116 . 1 281 54 54 ASN CB C 38.330 . 1 282 54 54 ASN N N 119.945 . 1 283 55 55 ASN H H 8.950 . 1 284 55 55 ASN C C 177.317 . 1 285 55 55 ASN CA C 56.230 . 1 286 55 55 ASN CB C 37.518 . 1 287 55 55 ASN N N 120.428 . 1 288 56 56 ALA H H 7.960 . 1 289 56 56 ALA HB H 1.607 . 1 290 56 56 ALA C C 180.564 . 1 291 56 56 ALA CA C 54.936 . 1 292 56 56 ALA CB C 16.891 . 1 293 56 56 ALA N N 121.359 . 1 294 57 57 GLN H H 7.754 . 1 295 57 57 GLN C C 179.466 . 1 296 57 57 GLN CA C 58.164 . 1 297 57 57 GLN CB C 28.395 . 1 298 57 57 GLN N N 118.376 . 1 299 58 58 ILE H H 8.481 . 1 300 58 58 ILE HD1 H 0.812 . 1 301 58 58 ILE C C 177.455 . 1 302 58 58 ILE CA C 65.825 . 1 303 58 58 ILE CB C 37.057 . 1 304 58 58 ILE CD1 C 12.979 . 1 305 58 58 ILE N N 123.947 . 1 306 59 59 VAL H H 7.956 . 1 307 59 59 VAL HG2 H 1.091 . 1 308 59 59 VAL C C 177.630 . 1 309 59 59 VAL CA C 67.069 . 1 310 59 59 VAL CB C 30.541 . 1 311 59 59 VAL CG2 C 24.611 . 1 312 59 59 VAL N N 118.619 . 1 313 60 60 GLU H H 7.481 . 1 314 60 60 GLU C C 178.669 . 1 315 60 60 GLU CA C 58.089 . 1 316 60 60 GLU CB C 28.621 . 1 317 60 60 GLU N N 117.999 . 1 318 61 61 ASN H H 7.847 . 1 319 61 61 ASN C C 176.825 . 1 320 61 61 ASN CA C 56.168 . 1 321 61 61 ASN CB C 39.512 . 1 322 61 61 ASN N N 123.038 . 1 323 62 62 ASN H H 8.822 . 1 324 62 62 ASN C C 177.775 . 1 325 62 62 ASN CA C 57.141 . 1 326 62 62 ASN CB C 36.240 . 1 327 62 62 ASN N N 121.786 . 1 328 63 63 ARG H H 8.398 . 1 329 63 63 ARG C C 178.189 . 1 330 63 63 ARG CA C 59.643 . 1 331 63 63 ARG CB C 27.786 . 1 332 63 63 ARG N N 119.759 . 1 333 64 64 ALA H H 7.672 . 1 334 64 64 ALA HB H 1.636 . 1 335 64 64 ALA C C 180.193 . 1 336 64 64 ALA CA C 54.911 . 1 337 64 64 ALA CB C 17.637 . 1 338 64 64 ALA N N 123.214 . 1 339 65 65 ILE H H 8.368 . 1 340 65 65 ILE HD1 H 0.750 . 1 341 65 65 ILE C C 177.885 . 1 342 65 65 ILE CA C 65.505 . 1 343 65 65 ILE CB C 37.292 . 1 344 65 65 ILE CD1 C 13.054 . 1 345 65 65 ILE N N 121.311 . 1 346 66 66 ILE H H 8.329 . 1 347 66 66 ILE HD1 H 0.895 . 1 348 66 66 ILE C C 178.183 . 1 349 66 66 ILE CA C 65.648 . 1 350 66 66 ILE CB C 36.867 . 1 351 66 66 ILE CD1 C 14.947 . 1 352 66 66 ILE N N 120.801 . 1 353 67 67 GLU H H 8.148 . 1 354 67 67 GLU C C 180.068 . 1 355 67 67 GLU CA C 59.153 . 1 356 67 67 GLU CB C 28.420 . 1 357 67 67 GLU N N 120.271 . 1 358 68 68 ALA H H 8.123 . 1 359 68 68 ALA HB H 1.611 . 1 360 68 68 ALA C C 179.637 . 1 361 68 68 ALA CA C 54.583 . 1 362 68 68 ALA CB C 17.372 . 1 363 68 68 ALA N N 124.355 . 1 364 69 69 LEU H H 8.231 . 1 365 69 69 LEU HD2 H 0.695 . 1 366 69 69 LEU C C 179.069 . 1 367 69 69 LEU CA C 56.953 . 1 368 69 69 LEU CB C 40.099 . 1 369 69 69 LEU CD2 C 22.809 . 1 370 69 69 LEU N N 117.778 . 1 371 70 70 GLU H H 8.259 . 1 372 70 70 GLU C C 179.526 . 1 373 70 70 GLU CA C 59.071 . 1 374 70 70 GLU CB C 28.526 . 1 375 70 70 GLU N N 120.345 . 1 376 71 71 ALA H H 7.684 . 1 377 71 71 ALA HB H 1.547 . 1 378 71 71 ALA C C 179.763 . 1 379 71 71 ALA CA C 54.082 . 1 380 71 71 ALA CB C 17.502 . 1 381 71 71 ALA N N 121.842 . 1 382 72 72 ILE H H 7.609 . 1 383 72 72 ILE HD1 H 0.743 . 1 384 72 72 ILE C C 176.613 . 1 385 72 72 ILE CA C 61.863 . 1 386 72 72 ILE CB C 37.508 . 1 387 72 72 ILE CD1 C 14.135 . 1 388 72 72 ILE N N 114.454 . 1 389 73 73 GLY H H 7.618 . 1 390 73 73 GLY C C 174.558 . 1 391 73 73 GLY CA C 45.453 . 1 392 73 73 GLY N N 108.222 . 1 393 74 74 VAL H H 7.482 . 1 394 74 74 VAL HG2 H 0.963 . 1 395 74 74 VAL C C 173.918 . 1 396 74 74 VAL CA C 61.970 . 1 397 74 74 VAL CB C 31.882 . 1 398 74 74 VAL CG2 C 22.600 . 1 399 74 74 VAL N N 121.088 . 1 400 75 75 ASP H H 8.055 . 1 401 75 75 ASP C C 176.950 . 1 402 75 75 ASP CA C 55.146 . 1 403 75 75 ASP CB C 42.761 . 1 404 75 75 ASP N N 124.550 . 1 405 76 76 GLN H H 8.566 . 1 406 76 76 GLN C C 177.832 . 1 407 76 76 GLN CA C 58.781 . 1 408 76 76 GLN CB C 28.043 . 1 409 76 76 GLN N N 125.203 . 1 410 77 77 LYS H H 8.500 . 1 411 77 77 LYS C C 179.792 . 1 412 77 77 LYS CA C 59.000 . 1 413 77 77 LYS CB C 30.779 . 1 414 77 77 LYS N N 119.675 . 1 415 78 78 ILE H H 7.357 . 1 416 78 78 ILE HD1 H 0.902 . 1 417 78 78 ILE C C 178.574 . 1 418 78 78 ILE CA C 62.966 . 1 419 78 78 ILE CB C 37.187 . 1 420 78 78 ILE CD1 C 12.809 . 1 421 78 78 ILE N N 119.805 . 1 422 79 79 LEU H H 7.815 . 1 423 79 79 LEU HD2 H 0.834 . 1 424 79 79 LEU C C 178.672 . 1 425 79 79 LEU CA C 57.205 . 1 426 79 79 LEU CB C 40.910 . 1 427 79 79 LEU CD2 C 24.029 . 1 428 79 79 LEU N N 120.774 . 1 429 80 80 GLU H H 8.290 . 1 430 80 80 GLU C C 179.539 . 1 431 80 80 GLU CA C 59.224 . 1 432 80 80 GLU CB C 28.605 . 1 433 80 80 GLU N N 118.392 . 1 434 81 81 GLU H H 7.460 . 1 435 81 81 GLU C C 179.034 . 1 436 81 81 GLU CA C 58.920 . 1 437 81 81 GLU CB C 28.436 . 1 438 81 81 GLU N N 119.690 . 1 439 82 82 MET H H 7.955 . 1 440 82 82 MET C C 178.885 . 1 441 82 82 MET CA C 59.082 . 1 442 82 82 MET CB C 33.082 . 1 443 82 82 MET N N 118.870 . 1 444 83 83 LYS H H 8.485 . 1 445 83 83 LYS C C 179.661 . 1 446 83 83 LYS CA C 59.993 . 1 447 83 83 LYS CB C 31.602 . 1 448 83 83 LYS N N 118.634 . 1 449 84 84 LYS H H 7.894 . 1 450 84 84 LYS C C 178.746 . 1 451 84 84 LYS CA C 59.311 . 1 452 84 84 LYS CB C 31.264 . 1 453 84 84 LYS N N 122.358 . 1 454 85 85 GLN H H 7.882 . 1 455 85 85 GLN C C 179.865 . 1 456 85 85 GLN CA C 57.980 . 1 457 85 85 GLN CB C 28.065 . 1 458 85 85 GLN N N 118.637 . 1 459 86 86 LEU H H 7.957 . 1 460 86 86 LEU HD2 H 0.903 . 1 461 86 86 LEU C C 178.511 . 1 462 86 86 LEU CA C 57.070 . 1 463 86 86 LEU CB C 40.999 . 1 464 86 86 LEU CD2 C 23.642 . 1 465 86 86 LEU N N 119.808 . 1 466 87 87 LYS H H 7.942 . 1 467 87 87 LYS C C 179.285 . 1 468 87 87 LYS CA C 59.108 . 1 469 87 87 LYS CB C 31.237 . 1 470 87 87 LYS N N 120.919 . 1 471 88 88 ASP H H 7.972 . 1 472 88 88 ASP C C 179.113 . 1 473 88 88 ASP CA C 56.659 . 1 474 88 88 ASP CB C 39.651 . 1 475 88 88 ASP N N 120.527 . 1 476 89 89 LEU H H 8.149 . 1 477 89 89 LEU HD2 H 0.851 . 1 478 89 89 LEU C C 178.924 . 1 479 89 89 LEU CA C 57.486 . 1 480 89 89 LEU CB C 41.757 . 1 481 89 89 LEU CD2 C 24.979 . 1 482 89 89 LEU N N 123.432 . 1 483 90 90 LYS H H 8.282 . 1 484 90 90 LYS C C 178.835 . 1 485 90 90 LYS CA C 58.994 . 1 486 90 90 LYS CB C 31.206 . 1 487 90 90 LYS N N 119.053 . 1 488 91 91 ARG H H 7.759 . 1 489 91 91 ARG C C 178.425 . 1 490 91 91 ARG CA C 58.125 . 1 491 91 91 ARG CB C 29.153 . 1 492 91 91 ARG N N 118.440 . 1 493 92 92 SER H H 7.876 . 1 494 92 92 SER C C 175.878 . 1 495 92 92 SER CA C 60.078 . 1 496 92 92 SER CB C 63.006 . 1 497 92 92 SER N N 114.793 . 1 498 93 93 LEU H H 7.763 . 1 499 93 93 LEU C C 177.827 . 1 500 93 93 LEU CA C 55.600 . 1 501 93 93 LEU CB C 41.409 . 1 502 93 93 LEU N N 122.152 . 1 503 94 94 GLU H H 7.906 . 1 504 94 94 GLU C C 176.506 . 1 505 94 94 GLU CA C 56.621 . 1 506 94 94 GLU CB C 29.325 . 1 507 94 94 GLU N N 120.595 . 1 508 95 95 ARG H H 8.002 . 1 509 95 95 ARG C C 175.958 . 1 510 95 95 ARG CA C 55.558 . 1 511 95 95 ARG CB C 30.334 . 1 512 95 95 ARG N N 120.826 . 1 513 96 96 GLY H H 7.926 . 1 514 96 96 GLY CA C 45.912 . 1 515 96 96 GLY N N 115.612 . 1 stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D CM-CMHM NOESY' '3D CM-NHN NOESY' '3D HNHa-CMHM NOESY' '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HNCA' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 3' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 GLY H H 8.523 . 1 2 5 5 GLY C C 176.312 . 1 3 5 5 GLY CA C 46.573 . 1 4 5 5 GLY N N 109.713 . 1 5 6 6 ASP H H 8.063 . 1 6 6 6 ASP C C 179.194 . 1 7 6 6 ASP CA C 56.442 . 1 8 6 6 ASP CB C 39.568 . 1 9 6 6 ASP N N 122.961 . 1 10 7 7 LEU H H 8.094 . 1 11 7 7 LEU HD2 H 0.858 . 1 12 7 7 LEU C C 178.930 . 1 13 7 7 LEU CA C 57.720 . 1 14 7 7 LEU CB C 40.927 . 1 15 7 7 LEU CD2 C 24.869 . 1 16 7 7 LEU N N 122.354 . 1 17 8 8 LYS H H 8.040 . 1 18 8 8 LYS C C 178.912 . 1 19 8 8 LYS CA C 59.436 . 1 20 8 8 LYS CB C 31.294 . 1 21 8 8 LYS N N 119.542 . 1 22 9 9 TYR H H 8.064 . 1 23 9 9 TYR C C 178.069 . 1 24 9 9 TYR CA C 60.677 . 1 25 9 9 TYR CB C 37.337 . 1 26 9 9 TYR N N 120.207 . 1 27 10 10 SER H H 8.233 . 1 28 10 10 SER C C 177.347 . 1 29 10 10 SER CA C 61.167 . 1 30 10 10 SER CB C 62.309 . 1 31 10 10 SER N N 114.765 . 1 32 11 11 LEU H H 7.868 . 1 33 11 11 LEU HD2 H 0.951 . 1 34 11 11 LEU C C 178.431 . 1 35 11 11 LEU CA C 57.331 . 1 36 11 11 LEU CB C 40.912 . 1 37 11 11 LEU CD2 C 24.592 . 1 38 11 11 LEU N N 123.501 . 1 39 12 12 GLU H H 7.994 . 1 40 12 12 GLU C C 179.867 . 1 41 12 12 GLU CA C 59.160 . 1 42 12 12 GLU CB C 28.145 . 1 43 12 12 GLU N N 120.383 . 1 44 13 13 ARG H H 7.979 . 1 45 13 13 ARG C C 179.093 . 1 46 13 13 ARG CA C 58.292 . 1 47 13 13 ARG CB C 29.037 . 1 48 13 13 ARG N N 119.805 . 1 49 14 14 LEU H H 7.805 . 1 50 14 14 LEU HD2 H 0.827 . 1 51 14 14 LEU C C 178.342 . 1 52 14 14 LEU CA C 57.521 . 1 53 14 14 LEU CB C 40.887 . 1 54 14 14 LEU CD2 C 25.080 . 1 55 14 14 LEU N N 120.321 . 1 56 15 15 ARG H H 8.152 . 1 57 15 15 ARG C C 178.965 . 1 58 15 15 ARG CA C 59.945 . 1 59 15 15 ARG CB C 28.759 . 1 60 15 15 ARG N N 118.522 . 1 61 16 16 GLU H H 7.641 . 1 62 16 16 GLU C C 179.194 . 1 63 16 16 GLU CA C 59.113 . 1 64 16 16 GLU CB C 28.571 . 1 65 16 16 GLU N N 120.657 . 1 66 17 17 ILE H H 7.932 . 1 67 17 17 ILE HD1 H 0.789 . 1 68 17 17 ILE C C 178.433 . 1 69 17 17 ILE CA C 64.452 . 1 70 17 17 ILE CB C 37.197 . 1 71 17 17 ILE CD1 C 14.043 . 1 72 17 17 ILE N N 120.976 . 1 73 18 18 LEU H H 8.305 . 1 74 18 18 LEU HD2 H 0.918 . 1 75 18 18 LEU C C 177.847 . 1 76 18 18 LEU CA C 57.543 . 1 77 18 18 LEU CB C 40.548 . 1 78 18 18 LEU CD2 C 25.382 . 1 79 18 18 LEU N N 121.492 . 1 80 19 19 GLU H H 7.721 . 1 81 19 19 GLU C C 179.657 . 1 82 19 19 GLU CA C 59.155 . 1 83 19 19 GLU CB C 28.456 . 1 84 19 19 GLU N N 118.426 . 1 85 20 20 ARG H H 7.447 . 1 86 20 20 ARG C C 179.063 . 1 87 20 20 ARG CA C 58.417 . 1 88 20 20 ARG CB C 29.606 . 1 89 20 20 ARG N N 118.133 . 1 90 21 21 LEU H H 8.250 . 1 91 21 21 LEU HD2 H 0.846 . 1 92 21 21 LEU C C 176.879 . 1 93 21 21 LEU CA C 57.078 . 1 94 21 21 LEU CB C 41.007 . 1 95 21 21 LEU CD2 C 26.215 . 1 96 21 21 LEU N N 121.965 . 1 97 22 22 GLU H H 8.044 . 1 98 22 22 GLU C C 178.539 . 1 99 22 22 GLU CA C 58.375 . 1 100 22 22 GLU CB C 28.928 . 1 101 22 22 GLU N N 114.760 . 1 102 23 23 GLU H H 7.256 . 1 103 23 23 GLU C C 176.853 . 1 104 23 23 GLU CA C 57.523 . 1 105 23 23 GLU CB C 29.709 . 1 106 23 23 GLU N N 116.922 . 1 107 24 24 ASN H H 7.549 . 1 108 24 24 ASN CA C 51.114 . 1 109 24 24 ASN CB C 38.899 . 1 110 24 24 ASN N N 114.294 . 1 111 25 25 PRO C C 175.659 . 1 112 25 25 PRO CA C 63.248 . 1 113 25 25 PRO CB C 29.683 . 1 114 26 26 SER H H 7.246 . 1 115 26 26 SER C C 174.359 . 1 116 26 26 SER CA C 56.491 . 1 117 26 26 SER CB C 65.046 . 1 118 26 26 SER N N 113.473 . 1 119 27 27 GLU H H 8.987 . 1 120 27 27 GLU C C 177.816 . 1 121 27 27 GLU CA C 60.413 . 1 122 27 27 GLU CB C 29.328 . 1 123 27 27 GLU N N 123.099 . 1 124 28 28 LYS H H 8.261 . 1 125 28 28 LYS C C 179.147 . 1 126 28 28 LYS CA C 59.000 . 1 127 28 28 LYS CB C 31.558 . 1 128 28 28 LYS N N 117.594 . 1 129 29 29 GLN H H 7.571 . 1 130 29 29 GLN C C 178.660 . 1 131 29 29 GLN CA C 57.859 . 1 132 29 29 GLN CB C 29.213 . 1 133 29 29 GLN N N 118.257 . 1 134 30 30 ILE H H 8.282 . 1 135 30 30 ILE HD1 H 0.801 . 1 136 30 30 ILE C C 177.500 . 1 137 30 30 ILE CA C 65.658 . 1 138 30 30 ILE CB C 36.945 . 1 139 30 30 ILE CD1 C 13.175 . 1 140 30 30 ILE N N 122.452 . 1 141 31 31 VAL H H 8.112 . 1 142 31 31 VAL HG2 H 1.009 . 1 143 31 31 VAL C C 177.683 . 1 144 31 31 VAL CA C 67.474 . 1 145 31 31 VAL CB C 30.500 . 1 146 31 31 VAL CG2 C 23.027 . 1 147 31 31 VAL N N 120.104 . 1 148 32 32 GLU H H 7.909 . 1 149 32 32 GLU C C 179.546 . 1 150 32 32 GLU CA C 59.030 . 1 151 32 32 GLU CB C 28.627 . 1 152 32 32 GLU N N 119.117 . 1 153 33 33 ALA H H 8.111 . 1 154 33 33 ALA HB H 1.487 . 1 155 33 33 ALA C C 178.566 . 1 156 33 33 ALA CA C 55.030 . 1 157 33 33 ALA CB C 17.201 . 1 158 33 33 ALA N N 122.377 . 1 159 34 34 ILE H H 8.222 . 1 160 34 34 ILE HD1 H 0.713 . 1 161 34 34 ILE C C 177.665 . 1 162 34 34 ILE CA C 64.998 . 1 163 34 34 ILE CB C 35.862 . 1 164 34 34 ILE CD1 C 12.994 . 1 165 34 34 ILE N N 118.526 . 1 166 35 35 ARG H H 8.572 . 1 167 35 35 ARG C C 177.814 . 1 168 35 35 ARG CA C 59.727 . 1 169 35 35 ARG CB C 28.489 . 1 170 35 35 ARG N N 120.413 . 1 171 36 36 ALA H H 7.828 . 1 172 36 36 ALA HB H 1.504 . 1 173 36 36 ALA C C 181.073 . 1 174 36 36 ALA CA C 54.454 . 1 175 36 36 ALA CB C 17.779 . 1 176 36 36 ALA N N 120.751 . 1 177 37 37 ILE H H 8.513 . 1 178 37 37 ILE HD1 H 0.816 . 1 179 37 37 ILE C C 177.001 . 1 180 37 37 ILE CA C 65.598 . 1 181 37 37 ILE CB C 37.184 . 1 182 37 37 ILE CD1 C 14.249 . 1 183 37 37 ILE N N 122.671 . 1 184 38 38 VAL H H 8.381 . 1 185 38 38 VAL HG2 H 1.053 . 1 186 38 38 VAL C C 177.776 . 1 187 38 38 VAL CA C 67.638 . 1 188 38 38 VAL CB C 30.235 . 1 189 38 38 VAL CG2 C 23.484 . 1 190 38 38 VAL N N 121.009 . 1 191 39 39 GLU H H 8.118 . 1 192 39 39 GLU C C 179.515 . 1 193 39 39 GLU CA C 58.851 . 1 194 39 39 GLU CB C 28.379 . 1 195 39 39 GLU N N 117.941 . 1 196 40 40 ASN H H 8.011 . 1 197 40 40 ASN C C 176.940 . 1 198 40 40 ASN CA C 56.664 . 1 199 40 40 ASN CB C 39.886 . 1 200 40 40 ASN N N 120.577 . 1 201 41 41 ASN H H 9.408 . 1 202 41 41 ASN C C 177.966 . 1 203 41 41 ASN CA C 56.696 . 1 204 41 41 ASN CB C 36.024 . 1 205 41 41 ASN N N 122.852 . 1 206 42 42 ALA H H 8.452 . 1 207 42 42 ALA HB H 1.588 . 1 208 42 42 ALA C C 180.635 . 1 209 42 42 ALA CA C 55.174 . 1 210 42 42 ALA CB C 17.225 . 1 211 42 42 ALA N N 121.906 . 1 212 43 43 GLN H H 7.592 . 1 213 43 43 GLN C C 179.489 . 1 214 43 43 GLN CA C 57.990 . 1 215 43 43 GLN CB C 27.767 . 1 216 43 43 GLN N N 118.267 . 1 217 44 44 ILE H H 8.531 . 1 218 44 44 ILE HD1 H 0.796 . 1 219 44 44 ILE C C 177.775 . 1 220 44 44 ILE CA C 65.760 . 1 221 44 44 ILE CB C 36.835 . 1 222 44 44 ILE CD1 C 12.977 . 1 223 44 44 ILE N N 123.948 . 1 224 45 45 VAL H H 8.398 . 1 225 45 45 VAL HG2 H 1.115 . 1 226 45 45 VAL C C 177.644 . 1 227 45 45 VAL CB C 30.549 . 1 228 45 45 VAL CG2 C 24.218 . 1 229 45 45 VAL N N 119.759 . 1 230 46 46 GLU H H 7.652 . 1 231 46 46 GLU C C 178.853 . 1 232 46 46 GLU CA C 58.452 . 1 233 46 46 GLU CB C 28.363 . 1 234 46 46 GLU N N 118.940 . 1 235 47 47 ALA H H 8.032 . 1 236 47 47 ALA HB H 1.546 . 1 237 47 47 ALA C C 179.824 . 1 238 47 47 ALA CA C 54.671 . 1 239 47 47 ALA CB C 17.255 . 1 240 47 47 ALA N N 123.131 . 1 241 48 48 ILE H H 8.348 . 1 242 48 48 ILE HD1 H 0.747 . 1 243 48 48 ILE C C 177.274 . 1 244 48 48 ILE CA C 65.013 . 1 245 48 48 ILE CB C 36.520 . 1 246 48 48 ILE CD1 C 13.788 . 1 247 48 48 ILE N N 118.858 . 1 248 49 49 ARG H H 8.384 . 1 249 49 49 ARG C C 178.584 . 1 250 49 49 ARG CA C 59.719 . 1 251 49 49 ARG CB C 28.694 . 1 252 49 49 ARG N N 120.447 . 1 253 50 50 ALA H H 7.637 . 1 254 50 50 ALA HB H 1.489 . 1 255 50 50 ALA C C 180.473 . 1 256 50 50 ALA CA C 54.546 . 1 257 50 50 ALA CB C 17.304 . 1 258 50 50 ALA N N 120.896 . 1 259 51 51 ILE H H 7.972 . 1 260 51 51 ILE HD1 H 0.809 . 1 261 51 51 ILE C C 178.031 . 1 262 51 51 ILE CA C 64.961 . 1 263 51 51 ILE CB C 37.366 . 1 264 51 51 ILE CD1 C 14.256 . 1 265 51 51 ILE N N 120.701 . 1 266 52 52 VAL H H 8.532 . 1 267 52 52 VAL HG2 H 1.111 . 1 268 52 52 VAL C C 179.285 . 1 269 52 52 VAL CA C 66.651 . 1 270 52 52 VAL CB C 30.863 . 1 271 52 52 VAL CG2 C 22.994 . 1 272 52 52 VAL N N 121.203 . 1 273 53 53 GLU H H 7.972 . 1 274 53 53 GLU C C 179.401 . 1 275 53 53 GLU CA C 59.046 . 1 276 53 53 GLU CB C 28.351 . 1 277 53 53 GLU N N 120.527 . 1 278 54 54 ASN H H 8.158 . 1 279 54 54 ASN C C 177.471 . 1 280 54 54 ASN CA C 56.116 . 1 281 54 54 ASN CB C 38.330 . 1 282 54 54 ASN N N 119.945 . 1 283 55 55 ASN H H 8.950 . 1 284 55 55 ASN C C 177.317 . 1 285 55 55 ASN CA C 56.230 . 1 286 55 55 ASN CB C 37.518 . 1 287 55 55 ASN N N 120.428 . 1 288 56 56 ALA H H 7.960 . 1 289 56 56 ALA HB H 1.607 . 1 290 56 56 ALA C C 180.564 . 1 291 56 56 ALA CA C 54.936 . 1 292 56 56 ALA CB C 16.891 . 1 293 56 56 ALA N N 121.359 . 1 294 57 57 GLN H H 7.754 . 1 295 57 57 GLN C C 179.466 . 1 296 57 57 GLN CA C 58.164 . 1 297 57 57 GLN CB C 28.395 . 1 298 57 57 GLN N N 118.376 . 1 299 58 58 ILE H H 8.481 . 1 300 58 58 ILE HD1 H 0.812 . 1 301 58 58 ILE C C 177.455 . 1 302 58 58 ILE CA C 65.825 . 1 303 58 58 ILE CB C 37.057 . 1 304 58 58 ILE CD1 C 12.979 . 1 305 58 58 ILE N N 123.947 . 1 306 59 59 VAL H H 7.956 . 1 307 59 59 VAL HG2 H 1.091 . 1 308 59 59 VAL C C 177.630 . 1 309 59 59 VAL CA C 67.069 . 1 310 59 59 VAL CB C 30.541 . 1 311 59 59 VAL CG2 C 24.611 . 1 312 59 59 VAL N N 118.619 . 1 313 60 60 GLU H H 7.481 . 1 314 60 60 GLU C C 178.669 . 1 315 60 60 GLU CA C 58.089 . 1 316 60 60 GLU CB C 28.621 . 1 317 60 60 GLU N N 117.999 . 1 318 61 61 ASN H H 7.847 . 1 319 61 61 ASN C C 176.825 . 1 320 61 61 ASN CA C 56.168 . 1 321 61 61 ASN CB C 39.512 . 1 322 61 61 ASN N N 123.038 . 1 323 62 62 ASN H H 8.822 . 1 324 62 62 ASN C C 177.775 . 1 325 62 62 ASN CA C 57.141 . 1 326 62 62 ASN CB C 36.240 . 1 327 62 62 ASN N N 121.786 . 1 328 63 63 ARG H H 8.398 . 1 329 63 63 ARG C C 178.189 . 1 330 63 63 ARG CA C 59.643 . 1 331 63 63 ARG CB C 27.786 . 1 332 63 63 ARG N N 119.759 . 1 333 64 64 ALA H H 7.672 . 1 334 64 64 ALA HB H 1.636 . 1 335 64 64 ALA C C 180.193 . 1 336 64 64 ALA CA C 54.911 . 1 337 64 64 ALA CB C 17.637 . 1 338 64 64 ALA N N 123.214 . 1 339 65 65 ILE H H 8.368 . 1 340 65 65 ILE HD1 H 0.750 . 1 341 65 65 ILE C C 177.885 . 1 342 65 65 ILE CA C 65.505 . 1 343 65 65 ILE CB C 37.292 . 1 344 65 65 ILE CD1 C 13.054 . 1 345 65 65 ILE N N 121.311 . 1 346 66 66 ILE H H 8.329 . 1 347 66 66 ILE HD1 H 0.895 . 1 348 66 66 ILE C C 178.183 . 1 349 66 66 ILE CA C 65.648 . 1 350 66 66 ILE CB C 36.867 . 1 351 66 66 ILE CD1 C 14.947 . 1 352 66 66 ILE N N 120.801 . 1 353 67 67 GLU H H 8.148 . 1 354 67 67 GLU C C 180.068 . 1 355 67 67 GLU CA C 59.153 . 1 356 67 67 GLU CB C 28.420 . 1 357 67 67 GLU N N 120.271 . 1 358 68 68 ALA H H 8.123 . 1 359 68 68 ALA HB H 1.611 . 1 360 68 68 ALA C C 179.637 . 1 361 68 68 ALA CA C 54.583 . 1 362 68 68 ALA CB C 17.372 . 1 363 68 68 ALA N N 124.355 . 1 364 69 69 LEU H H 8.231 . 1 365 69 69 LEU HD2 H 0.695 . 1 366 69 69 LEU C C 179.069 . 1 367 69 69 LEU CA C 56.953 . 1 368 69 69 LEU CB C 40.099 . 1 369 69 69 LEU CD2 C 22.809 . 1 370 69 69 LEU N N 117.778 . 1 371 70 70 GLU H H 8.259 . 1 372 70 70 GLU C C 179.526 . 1 373 70 70 GLU CA C 59.071 . 1 374 70 70 GLU CB C 28.526 . 1 375 70 70 GLU N N 120.345 . 1 376 71 71 ALA H H 7.684 . 1 377 71 71 ALA HB H 1.547 . 1 378 71 71 ALA C C 179.763 . 1 379 71 71 ALA CA C 54.082 . 1 380 71 71 ALA CB C 17.502 . 1 381 71 71 ALA N N 121.842 . 1 382 72 72 ILE H H 7.609 . 1 383 72 72 ILE HD1 H 0.743 . 1 384 72 72 ILE C C 176.613 . 1 385 72 72 ILE CA C 61.863 . 1 386 72 72 ILE CB C 37.508 . 1 387 72 72 ILE CD1 C 14.135 . 1 388 72 72 ILE N N 114.454 . 1 389 73 73 GLY H H 7.618 . 1 390 73 73 GLY C C 174.558 . 1 391 73 73 GLY CA C 45.453 . 1 392 73 73 GLY N N 108.222 . 1 393 74 74 VAL H H 7.482 . 1 394 74 74 VAL HG2 H 0.963 . 1 395 74 74 VAL C C 173.918 . 1 396 74 74 VAL CA C 61.970 . 1 397 74 74 VAL CB C 31.882 . 1 398 74 74 VAL CG2 C 22.600 . 1 399 74 74 VAL N N 121.088 . 1 400 75 75 ASP H H 8.055 . 1 401 75 75 ASP C C 176.950 . 1 402 75 75 ASP CA C 55.146 . 1 403 75 75 ASP CB C 42.761 . 1 404 75 75 ASP N N 124.550 . 1 405 76 76 GLN H H 8.566 . 1 406 76 76 GLN C C 177.832 . 1 407 76 76 GLN CA C 58.781 . 1 408 76 76 GLN CB C 28.043 . 1 409 76 76 GLN N N 125.203 . 1 410 77 77 LYS H H 8.500 . 1 411 77 77 LYS C C 179.792 . 1 412 77 77 LYS CA C 59.000 . 1 413 77 77 LYS CB C 30.779 . 1 414 77 77 LYS N N 119.675 . 1 415 78 78 ILE H H 7.357 . 1 416 78 78 ILE HD1 H 0.902 . 1 417 78 78 ILE C C 178.574 . 1 418 78 78 ILE CA C 62.966 . 1 419 78 78 ILE CB C 37.187 . 1 420 78 78 ILE CD1 C 12.809 . 1 421 78 78 ILE N N 119.805 . 1 422 79 79 LEU H H 7.815 . 1 423 79 79 LEU HD2 H 0.834 . 1 424 79 79 LEU C C 178.672 . 1 425 79 79 LEU CA C 57.205 . 1 426 79 79 LEU CB C 40.910 . 1 427 79 79 LEU CD2 C 24.029 . 1 428 79 79 LEU N N 120.774 . 1 429 80 80 GLU H H 8.290 . 1 430 80 80 GLU C C 179.539 . 1 431 80 80 GLU CA C 59.224 . 1 432 80 80 GLU CB C 28.605 . 1 433 80 80 GLU N N 118.392 . 1 434 81 81 GLU H H 7.460 . 1 435 81 81 GLU C C 179.034 . 1 436 81 81 GLU CA C 58.920 . 1 437 81 81 GLU CB C 28.436 . 1 438 81 81 GLU N N 119.690 . 1 439 82 82 MET H H 7.955 . 1 440 82 82 MET C C 178.885 . 1 441 82 82 MET CA C 59.082 . 1 442 82 82 MET CB C 33.082 . 1 443 82 82 MET N N 118.870 . 1 444 83 83 LYS H H 8.485 . 1 445 83 83 LYS C C 179.661 . 1 446 83 83 LYS CA C 59.993 . 1 447 83 83 LYS CB C 31.602 . 1 448 83 83 LYS N N 118.634 . 1 449 84 84 LYS H H 7.894 . 1 450 84 84 LYS C C 178.746 . 1 451 84 84 LYS CA C 59.311 . 1 452 84 84 LYS CB C 31.264 . 1 453 84 84 LYS N N 122.358 . 1 454 85 85 GLN H H 7.882 . 1 455 85 85 GLN C C 179.865 . 1 456 85 85 GLN CA C 57.980 . 1 457 85 85 GLN CB C 28.065 . 1 458 85 85 GLN N N 118.637 . 1 459 86 86 LEU H H 7.957 . 1 460 86 86 LEU HD2 H 0.903 . 1 461 86 86 LEU C C 178.511 . 1 462 86 86 LEU CA C 57.070 . 1 463 86 86 LEU CB C 40.999 . 1 464 86 86 LEU CD2 C 23.642 . 1 465 86 86 LEU N N 119.808 . 1 466 87 87 LYS H H 7.942 . 1 467 87 87 LYS C C 179.285 . 1 468 87 87 LYS CA C 59.108 . 1 469 87 87 LYS CB C 31.237 . 1 470 87 87 LYS N N 120.919 . 1 471 88 88 ASP H H 7.972 . 1 472 88 88 ASP C C 179.113 . 1 473 88 88 ASP CA C 56.659 . 1 474 88 88 ASP CB C 39.651 . 1 475 88 88 ASP N N 120.527 . 1 476 89 89 LEU H H 8.149 . 1 477 89 89 LEU HD2 H 0.851 . 1 478 89 89 LEU C C 178.924 . 1 479 89 89 LEU CA C 57.486 . 1 480 89 89 LEU CB C 41.757 . 1 481 89 89 LEU CD2 C 24.979 . 1 482 89 89 LEU N N 123.432 . 1 483 90 90 LYS H H 8.282 . 1 484 90 90 LYS C C 178.835 . 1 485 90 90 LYS CA C 58.994 . 1 486 90 90 LYS CB C 31.206 . 1 487 90 90 LYS N N 119.053 . 1 488 91 91 ARG H H 7.759 . 1 489 91 91 ARG C C 178.425 . 1 490 91 91 ARG CA C 58.125 . 1 491 91 91 ARG CB C 29.153 . 1 492 91 91 ARG N N 118.440 . 1 493 92 92 SER H H 7.876 . 1 494 92 92 SER C C 175.878 . 1 495 92 92 SER CA C 60.078 . 1 496 92 92 SER CB C 63.006 . 1 497 92 92 SER N N 114.793 . 1 498 93 93 LEU H H 7.763 . 1 499 93 93 LEU C C 177.827 . 1 500 93 93 LEU CA C 55.600 . 1 501 93 93 LEU CB C 41.409 . 1 502 93 93 LEU N N 122.152 . 1 503 94 94 GLU H H 7.906 . 1 504 94 94 GLU C C 176.506 . 1 505 94 94 GLU CA C 56.621 . 1 506 94 94 GLU CB C 29.325 . 1 507 94 94 GLU N N 120.595 . 1 508 95 95 ARG H H 8.002 . 1 509 95 95 ARG C C 175.958 . 1 510 95 95 ARG CA C 55.558 . 1 511 95 95 ARG CB C 30.334 . 1 512 95 95 ARG N N 120.826 . 1 513 96 96 GLY H H 7.926 . 1 514 96 96 GLY CA C 45.912 . 1 515 96 96 GLY N N 115.612 . 1 stop_ save_