data_30574 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR ensemble of computationally designed protein XAA ; _BMRB_accession_number 30574 _BMRB_flat_file_name bmr30574.str _Entry_type original _Submission_date 2019-02-16 _Accession_date 2019-02-16 _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" 360 "13C chemical shifts" 864 "15N chemical shifts" 261 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 ; _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' _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 11094.648 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GSHMGTEDLKYSLERLREIL ERLEENPSEKQIVEAIRAIV ENNAQIVEAIRAIVENNAQI VENNRAIIEALEAIGGGTKI LEEMKKQLKDLKRSLERG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLY 6 THR 7 GLU 8 ASP 9 LEU 10 LYS 11 TYR 12 SER 13 LEU 14 GLU 15 ARG 16 LEU 17 ARG 18 GLU 19 ILE 20 LEU 21 GLU 22 ARG 23 LEU 24 GLU 25 GLU 26 ASN 27 PRO 28 SER 29 GLU 30 LYS 31 GLN 32 ILE 33 VAL 34 GLU 35 ALA 36 ILE 37 ARG 38 ALA 39 ILE 40 VAL 41 GLU 42 ASN 43 ASN 44 ALA 45 GLN 46 ILE 47 VAL 48 GLU 49 ALA 50 ILE 51 ARG 52 ALA 53 ILE 54 VAL 55 GLU 56 ASN 57 ASN 58 ALA 59 GLN 60 ILE 61 VAL 62 GLU 63 ASN 64 ASN 65 ARG 66 ALA 67 ILE 68 ILE 69 GLU 70 ALA 71 LEU 72 GLU 73 ALA 74 ILE 75 GLY 76 GLY 77 GLY 78 THR 79 LYS 80 ILE 81 LEU 82 GLU 83 GLU 84 MET 85 LYS 86 LYS 87 GLN 88 LEU 89 LYS 90 ASP 91 LEU 92 LYS 93 ARG 94 SER 95 LEU 96 GLU 97 ARG 98 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 . pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '440 uM U-[15N, 12C, 2H] 13Ce Met 13Cb Ala 13Cd1 Ile 13Cd2 Leu 13Cg2 Val XAA_MAI(LV)proS, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 440 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 '500 uM U-[15N, 13C, 2H] XAA_ILVstar, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 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_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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 HNCACB' '3D HNCA' '3D HNCO' 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 3 3 HIS C C 174.334 . 1 2 4 4 MET H H 8.629 . 1 3 4 4 MET C C 176.415 . 1 4 4 4 MET CA C 54.375 . 1 5 4 4 MET CB C 32.033 . 1 6 4 4 MET N N 121.631 . 1 7 5 5 GLY H H 8.533 . 1 8 5 5 GLY C C 175.531 . 1 9 5 5 GLY CA C 44.278 . 1 10 5 5 GLY N N 109.199 . 1 11 6 6 THR H H 8.354 . 1 12 6 6 THR C C 177.027 . 1 13 6 6 THR CA C 62.220 . 1 14 6 6 THR CB C 68.461 . 1 15 6 6 THR N N 112.244 . 1 16 7 7 GLU H H 8.795 . 1 17 7 7 GLU C C 179.519 . 1 18 7 7 GLU CA C 57.698 . 1 19 7 7 GLU CB C 28.302 . 1 20 7 7 GLU N N 123.194 . 1 21 8 8 ASP H H 8.136 . 1 22 8 8 ASP C C 180.977 . 1 23 8 8 ASP CA C 55.499 . 1 24 8 8 ASP CB C 39.891 . 1 25 8 8 ASP N N 119.507 . 1 26 9 9 LEU H H 7.980 . 1 27 9 9 LEU HD2 H 0.842 . 1 28 9 9 LEU C C 180.612 . 1 29 9 9 LEU CA C 56.437 . 1 30 9 9 LEU CB C 41.027 . 1 31 9 9 LEU CD2 C 24.577 . 1 32 9 9 LEU N N 121.203 . 1 33 10 10 LYS H H 7.947 . 1 34 10 10 LYS C C 180.900 . 1 35 10 10 LYS CA C 58.226 . 1 36 10 10 LYS CB C 31.127 . 1 37 10 10 LYS N N 119.339 . 1 38 11 11 TYR H H 8.144 . 1 39 11 11 TYR C C 180.080 . 1 40 11 11 TYR CA C 59.472 . 1 41 11 11 TYR CB C 36.905 . 1 42 11 11 TYR N N 119.963 . 1 43 12 12 SER H H 8.253 . 1 44 12 12 SER C C 178.490 . 1 45 12 12 SER CA C 60.115 . 1 46 12 12 SER CB C 62.185 . 1 47 12 12 SER N N 114.942 . 1 48 13 13 LEU H H 7.922 . 1 49 13 13 LEU HD2 H 0.966 . 1 50 13 13 LEU C C 180.175 . 1 51 13 13 LEU CA C 56.170 . 1 52 13 13 LEU CB C 40.813 . 1 53 13 13 LEU CD2 C 24.664 . 1 54 13 13 LEU N N 123.402 . 1 55 14 14 GLU H H 8.147 . 1 56 14 14 GLU C C 182.185 . 1 57 14 14 GLU CA C 58.169 . 1 58 14 14 GLU CB C 28.050 . 1 59 14 14 GLU N N 120.078 . 1 60 15 15 ARG H H 7.997 . 1 61 15 15 ARG C C 181.197 . 1 62 15 15 ARG CA C 57.416 . 1 63 15 15 ARG CB C 29.017 . 1 64 15 15 ARG N N 119.430 . 1 65 16 16 LEU H H 7.861 . 1 66 16 16 LEU HD2 H 0.840 . 1 67 16 16 LEU C C 180.046 . 1 68 16 16 LEU CA C 56.520 . 1 69 16 16 LEU CB C 40.863 . 1 70 16 16 LEU CD2 C 25.157 . 1 71 16 16 LEU N N 120.187 . 1 72 17 17 ARG H H 8.322 . 1 73 17 17 ARG C C 180.947 . 1 74 17 17 ARG CA C 58.965 . 1 75 17 17 ARG CB C 28.729 . 1 76 17 17 ARG N N 118.394 . 1 77 18 18 GLU H H 7.764 . 1 78 18 18 GLU C C 181.292 . 1 79 18 18 GLU CA C 58.104 . 1 80 18 18 GLU CB C 28.524 . 1 81 18 18 GLU N N 120.369 . 1 82 19 19 ILE H H 7.974 . 1 83 19 19 ILE HD1 H 0.806 . 1 84 19 19 ILE C C 180.165 . 1 85 19 19 ILE CA C 63.476 . 1 86 19 19 ILE CB C 37.192 . 1 87 19 19 ILE CD1 C 14.076 . 1 88 19 19 ILE N N 120.696 . 1 89 20 20 LEU H H 8.401 . 1 90 20 20 LEU HD2 H 0.926 . 1 91 20 20 LEU CA C 56.525 . 1 92 20 20 LEU CB C 40.503 . 1 93 20 20 LEU CD2 C 25.408 . 1 94 20 20 LEU N N 121.189 . 1 95 21 21 GLU C C 181.876 . 1 96 21 21 GLU CA C 58.110 . 1 97 21 21 GLU CB C 28.334 . 1 98 22 22 ARG H H 7.546 . 1 99 22 22 ARG C C 181.074 . 1 100 22 22 ARG CA C 57.409 . 1 101 22 22 ARG CB C 29.504 . 1 102 22 22 ARG N N 117.867 . 1 103 23 23 LEU H H 8.322 . 1 104 23 23 LEU HD2 H 0.853 . 1 105 23 23 LEU C C 177.772 . 1 106 23 23 LEU CA C 56.038 . 1 107 23 23 LEU CB C 40.962 . 1 108 23 23 LEU CD2 C 26.174 . 1 109 23 23 LEU N N 121.625 . 1 110 24 24 GLU H H 8.145 . 1 111 24 24 GLU C C 180.217 . 1 112 24 24 GLU CA C 57.306 . 1 113 24 24 GLU CB C 28.790 . 1 114 24 24 GLU N N 114.587 . 1 115 25 25 GLU H H 7.376 . 1 116 25 25 GLU C C 177.699 . 1 117 25 25 GLU CA C 56.477 . 1 118 25 25 GLU CB C 29.610 . 1 119 25 25 GLU N N 116.639 . 1 120 26 26 ASN H H 7.661 . 1 121 26 26 ASN CA C 50.118 . 1 122 26 26 ASN CB C 38.832 . 1 123 26 26 ASN N N 114.096 . 1 124 27 27 PRO C C 175.956 . 1 125 27 27 PRO CA C 62.245 . 1 126 27 27 PRO CB C 29.685 . 1 127 28 28 SER H H 7.357 . 1 128 28 28 SER C C 173.977 . 1 129 28 28 SER CA C 55.464 . 1 130 28 28 SER CB C 65.006 . 1 131 28 28 SER N N 113.251 . 1 132 29 29 GLU H H 9.102 . 1 133 29 29 GLU C C 179.215 . 1 134 29 29 GLU CA C 59.393 . 1 135 29 29 GLU CB C 29.066 . 1 136 29 29 GLU N N 122.802 . 1 137 30 30 LYS H H 8.373 . 1 138 30 30 LYS C C 181.206 . 1 139 30 30 LYS CA C 58.016 . 1 140 30 30 LYS CB C 31.496 . 1 141 30 30 LYS N N 117.399 . 1 142 31 31 GLN H H 7.664 . 1 143 31 31 GLN C C 180.471 . 1 144 31 31 GLN CA C 56.819 . 1 145 31 31 GLN CB C 29.160 . 1 146 31 31 GLN N N 117.963 . 1 147 32 32 ILE H H 8.364 . 1 148 32 32 ILE HD1 H 0.805 . 1 149 32 32 ILE C C 178.716 . 1 150 32 32 ILE CA C 64.633 . 1 151 32 32 ILE CB C 36.881 . 1 152 32 32 ILE CD1 C 13.170 . 1 153 32 32 ILE N N 122.152 . 1 154 33 33 VAL H H 8.207 . 1 155 33 33 VAL C C 178.935 . 1 156 33 33 VAL CA C 66.453 . 1 157 33 33 VAL CB C 30.471 . 1 158 33 33 VAL N N 119.850 . 1 159 34 34 GLU H H 7.989 . 1 160 34 34 GLU C C 181.793 . 1 161 34 34 GLU CA C 57.999 . 1 162 34 34 GLU CB C 28.523 . 1 163 34 34 GLU N N 118.815 . 1 164 35 35 ALA H H 8.203 . 1 165 35 35 ALA HB H 1.491 . 1 166 35 35 ALA CA C 54.020 . 1 167 35 35 ALA CB C 17.162 . 1 168 35 35 ALA N N 122.142 . 1 169 36 36 ILE HD1 H 0.717 . 1 170 36 36 ILE C C 178.903 . 1 171 36 36 ILE CA C 63.989 . 1 172 36 36 ILE CB C 35.864 . 1 173 36 36 ILE CD1 C 13.033 . 1 174 37 37 ARG H H 8.673 . 1 175 37 37 ARG C C 179.178 . 1 176 37 37 ARG CA C 58.709 . 1 177 37 37 ARG CB C 28.456 . 1 178 37 37 ARG N N 120.116 . 1 179 38 38 ALA H H 7.913 . 1 180 38 38 ALA HB H 1.512 . 1 181 38 38 ALA C C 184.089 . 1 182 38 38 ALA CA C 53.450 . 1 183 38 38 ALA CB C 17.730 . 1 184 38 38 ALA N N 120.501 . 1 185 39 39 ILE H H 8.598 . 1 186 39 39 ILE HD1 H 0.831 . 1 187 39 39 ILE C C 178.022 . 1 188 39 39 ILE CA C 64.576 . 1 189 39 39 ILE CB C 37.139 . 1 190 39 39 ILE CD1 C 14.245 . 1 191 39 39 ILE N N 122.237 . 1 192 40 40 VAL H H 8.480 . 1 193 40 40 VAL C C 179.043 . 1 194 40 40 VAL CA C 66.607 . 1 195 40 40 VAL CB C 30.194 . 1 196 40 40 VAL N N 120.663 . 1 197 41 41 GLU H H 8.202 . 1 198 41 41 GLU C C 181.731 . 1 199 41 41 GLU CA C 57.828 . 1 200 41 41 GLU CB C 28.320 . 1 201 41 41 GLU N N 117.636 . 1 202 42 42 ASN H H 8.093 . 1 203 42 42 ASN C C 178.001 . 1 204 42 42 ASN CA C 55.660 . 1 205 42 42 ASN CB C 39.810 . 1 206 42 42 ASN N N 120.436 . 1 207 43 43 ASN H H 9.505 . 1 208 43 43 ASN C C 179.364 . 1 209 43 43 ASN CA C 55.729 . 1 210 43 43 ASN CB C 36.028 . 1 211 43 43 ASN N N 122.502 . 1 212 44 44 ALA H H 8.590 . 1 213 44 44 ALA HB H 1.581 . 1 214 44 44 ALA C C 183.377 . 1 215 44 44 ALA CA C 54.181 . 1 216 44 44 ALA CB C 17.236 . 1 217 44 44 ALA N N 121.693 . 1 218 45 45 GLN H H 7.648 . 1 219 45 45 GLN C C 181.803 . 1 220 45 45 GLN CA C 57.118 . 1 221 45 45 GLN CB C 27.823 . 1 222 45 45 GLN N N 118.037 . 1 223 46 46 ILE H H 8.549 . 1 224 46 46 ILE HD1 H 0.780 . 1 225 46 46 ILE CA C 64.642 . 1 226 46 46 ILE CB C 36.911 . 1 227 46 46 ILE CD1 C 12.962 . 1 228 46 46 ILE N N 123.524 . 1 229 47 47 VAL HG2 H 1.114 . 1 230 47 47 VAL C C 182.125 . 1 231 47 47 VAL CG2 C 24.142 . 1 232 48 48 GLU H H 8.057 . 1 233 48 48 GLU C C 180.832 . 1 234 48 48 GLU CB C 28.376 . 1 235 48 48 GLU N N 119.714 . 1 236 49 49 ALA H H 8.060 . 1 237 49 49 ALA HB H 1.578 . 1 238 49 49 ALA C C 182.684 . 1 239 49 49 ALA CA C 53.678 . 1 240 49 49 ALA CB C 17.073 . 1 241 49 49 ALA N N 122.922 . 1 242 50 50 ILE H H 8.488 . 1 243 50 50 ILE HD1 H 0.773 . 1 244 50 50 ILE C C 178.464 . 1 245 50 50 ILE CA C 63.734 . 1 246 50 50 ILE CB C 36.399 . 1 247 50 50 ILE CD1 C 13.844 . 1 248 50 50 ILE N N 118.501 . 1 249 51 51 ARG H H 8.478 . 1 250 51 51 ARG C C 180.557 . 1 251 51 51 ARG CA C 58.731 . 1 252 51 51 ARG CB C 28.511 . 1 253 51 51 ARG N N 119.763 . 1 254 52 52 ALA H H 7.872 . 1 255 52 52 ALA HB H 1.566 . 1 256 52 52 ALA C C 183.388 . 1 257 52 52 ALA CA C 53.653 . 1 258 52 52 ALA CB C 17.341 . 1 259 52 52 ALA N N 120.986 . 1 260 53 53 ILE H H 8.252 . 1 261 53 53 ILE HD1 H 0.823 . 1 262 53 53 ILE C C 179.574 . 1 263 53 53 ILE CA C 63.971 . 1 264 53 53 ILE CB C 37.277 . 1 265 53 53 ILE CD1 C 14.191 . 1 266 53 53 ILE N N 120.582 . 1 267 54 54 VAL H H 8.651 . 1 268 54 54 VAL HG2 H 1.087 . 1 269 54 54 VAL C C 180.723 . 1 270 54 54 VAL CA C 65.943 . 1 271 54 54 VAL CB C 30.838 . 1 272 54 54 VAL CG2 C 22.959 . 1 273 54 54 VAL N N 121.159 . 1 274 55 55 GLU H H 8.000 . 1 275 55 55 GLU C C 181.568 . 1 276 55 55 GLU CA C 58.001 . 1 277 55 55 GLU CB C 28.462 . 1 278 55 55 GLU N N 119.699 . 1 279 56 56 ASN H H 8.258 . 1 280 56 56 ASN C C 178.774 . 1 281 56 56 ASN CA C 55.192 . 1 282 56 56 ASN CB C 38.714 . 1 283 56 56 ASN N N 119.689 . 1 284 57 57 ASN H H 9.075 . 1 285 57 57 ASN C C 178.302 . 1 286 57 57 ASN CA C 55.151 . 1 287 57 57 ASN CB C 37.528 . 1 288 57 57 ASN N N 120.193 . 1 289 58 58 ALA H H 8.194 . 1 290 58 58 ALA HB H 1.578 . 1 291 58 58 ALA C C 183.165 . 1 292 58 58 ALA CA C 53.994 . 1 293 58 58 ALA CB C 16.901 . 1 294 58 58 ALA N N 121.475 . 1 295 59 59 GLN H H 7.728 . 1 296 59 59 GLN C C 180.812 . 1 297 59 59 GLN CA C 57.099 . 1 298 59 59 GLN CB C 28.119 . 1 299 59 59 GLN N N 117.980 . 1 300 60 60 ILE H H 8.339 . 1 301 60 60 ILE HD1 H 0.790 . 1 302 60 60 ILE C C 179.247 . 1 303 60 60 ILE CA C 64.209 . 1 304 60 60 ILE CB C 36.633 . 1 305 60 60 ILE CD1 C 12.773 . 1 306 60 60 ILE N N 122.495 . 1 307 61 61 VAL H H 8.255 . 1 308 61 61 VAL HG2 H 1.073 . 1 309 61 61 VAL C C 179.386 . 1 310 61 61 VAL CA C 66.048 . 1 311 61 61 VAL CB C 30.716 . 1 312 61 61 VAL CG2 C 23.916 . 1 313 61 61 VAL N N 119.853 . 1 314 62 62 GLU H H 7.677 . 1 315 62 62 GLU C C 180.991 . 1 316 62 62 GLU CA C 57.407 . 1 317 62 62 GLU CB C 28.340 . 1 318 62 62 GLU N N 118.810 . 1 319 63 63 ASN H H 8.289 . 1 320 63 63 ASN C C 177.781 . 1 321 63 63 ASN CA C 55.169 . 1 322 63 63 ASN CB C 38.805 . 1 323 63 63 ASN N N 121.020 . 1 324 64 64 ASN H H 8.814 . 1 325 64 64 ASN CA C 55.377 . 1 326 64 64 ASN CB C 37.461 . 1 327 64 64 ASN N N 119.918 . 1 328 65 65 ARG C C 179.716 . 1 329 65 65 ARG CA C 58.643 . 1 330 65 65 ARG CB C 28.345 . 1 331 66 66 ALA H H 7.840 . 1 332 66 66 ALA HB H 1.535 . 1 333 66 66 ALA C C 183.086 . 1 334 66 66 ALA CA C 53.692 . 1 335 66 66 ALA CB C 17.392 . 1 336 66 66 ALA N N 122.158 . 1 337 67 67 ILE H H 8.430 . 1 338 67 67 ILE HD1 H 0.793 . 1 339 67 67 ILE CA C 64.389 . 1 340 67 67 ILE CB C 37.099 . 1 341 67 67 ILE CD1 C 13.211 . 1 342 67 67 ILE N N 120.878 . 1 343 68 68 ILE HD1 H 0.789 . 1 344 68 68 ILE C C 179.431 . 1 345 68 68 ILE CD1 C 14.102 . 1 346 69 69 GLU H H 8.102 . 1 347 69 69 GLU C C 182.225 . 1 348 69 69 GLU CA C 58.102 . 1 349 69 69 GLU CB C 28.366 . 1 350 69 69 GLU N N 119.357 . 1 351 70 70 ALA H H 8.185 . 1 352 70 70 ALA HB H 1.594 . 1 353 70 70 ALA C C 182.620 . 1 354 70 70 ALA CA C 53.554 . 1 355 70 70 ALA CB C 17.722 . 1 356 70 70 ALA N N 123.616 . 1 357 71 71 LEU H H 8.523 . 1 358 71 71 LEU HD2 H 0.904 . 1 359 71 71 LEU C C 182.424 . 1 360 71 71 LEU CA C 56.345 . 1 361 71 71 LEU CB C 41.104 . 1 362 71 71 LEU CD2 C 23.157 . 1 363 71 71 LEU N N 119.182 . 1 364 72 72 GLU H H 8.567 . 1 365 72 72 GLU C C 180.962 . 1 366 72 72 GLU CA C 57.757 . 1 367 72 72 GLU CB C 28.667 . 1 368 72 72 GLU N N 120.371 . 1 369 73 73 ALA H H 7.740 . 1 370 73 73 ALA HB H 1.577 . 1 371 73 73 ALA C C 181.757 . 1 372 73 73 ALA CA C 52.963 . 1 373 73 73 ALA CB C 17.706 . 1 374 73 73 ALA N N 121.194 . 1 375 74 74 ILE H H 7.670 . 1 376 74 74 ILE HD1 H 0.799 . 1 377 74 74 ILE C C 178.015 . 1 378 74 74 ILE CA C 61.263 . 1 379 74 74 ILE CB C 38.077 . 1 380 74 74 ILE CD1 C 13.997 . 1 381 74 74 ILE N N 114.544 . 1 382 75 75 GLY H H 8.106 . 1 383 75 75 GLY C C 174.713 . 1 384 75 75 GLY CA C 44.124 . 1 385 75 75 GLY N N 107.127 . 1 386 76 76 GLY H H 8.078 . 1 387 76 76 GLY C C 173.483 . 1 388 76 76 GLY CA C 43.764 . 1 389 76 76 GLY N N 108.871 . 1 390 77 77 GLY H H 8.524 . 1 391 77 77 GLY C C 179.764 . 1 392 77 77 GLY CA C 44.688 . 1 393 77 77 GLY N N 107.961 . 1 394 78 78 THR H H 7.627 . 1 395 78 78 THR C C 175.455 . 1 396 78 78 THR CA C 59.967 . 1 397 78 78 THR CB C 70.957 . 1 398 78 78 THR N N 112.930 . 1 399 79 79 LYS H H 8.632 . 1 400 79 79 LYS CA C 57.482 . 1 401 79 79 LYS CB C 31.104 . 1 402 79 79 LYS N N 122.472 . 1 403 80 80 ILE HD1 H 0.890 . 1 404 80 80 ILE CD1 C 13.088 . 1 405 81 81 LEU C C 178.871 . 1 406 81 81 LEU CA C 64.632 . 1 407 81 81 LEU CB C 36.875 . 1 408 82 82 GLU H H 8.652 . 1 409 82 82 GLU C C 179.066 . 1 410 82 82 GLU CA C 66.370 . 1 411 82 82 GLU CB C 30.553 . 1 412 82 82 GLU N N 119.696 . 1 413 83 83 GLU H H 7.767 . 1 414 83 83 GLU C C 181.503 . 1 415 83 83 GLU CA C 57.581 . 1 416 83 83 GLU CB C 28.280 . 1 417 83 83 GLU N N 119.053 . 1 418 84 84 MET H H 8.217 . 1 419 84 84 MET C C 180.611 . 1 420 84 84 MET CB C 32.620 . 1 421 84 84 MET N N 119.669 . 1 422 85 85 LYS H H 8.324 . 1 423 85 85 LYS C C 181.395 . 1 424 85 85 LYS CA C 58.900 . 1 425 85 85 LYS CB C 31.399 . 1 426 85 85 LYS N N 119.371 . 1 427 86 86 LYS H H 7.692 . 1 428 86 86 LYS C C 180.379 . 1 429 86 86 LYS CA C 58.067 . 1 430 86 86 LYS CB C 31.296 . 1 431 86 86 LYS N N 120.280 . 1 432 87 87 GLN H H 7.958 . 1 433 87 87 GLN C C 181.174 . 1 434 87 87 GLN CA C 56.761 . 1 435 87 87 GLN CB C 27.884 . 1 436 87 87 GLN N N 118.604 . 1 437 88 88 LEU H H 8.071 . 1 438 88 88 LEU HD2 H 0.787 . 1 439 88 88 LEU C C 180.195 . 1 440 88 88 LEU CA C 55.797 . 1 441 88 88 LEU CB C 40.886 . 1 442 88 88 LEU CD2 C 24.490 . 1 443 88 88 LEU N N 119.338 . 1 444 89 89 LYS H H 7.981 . 1 445 89 89 LYS C C 180.627 . 1 446 89 89 LYS CA C 57.629 . 1 447 89 89 LYS CB C 31.311 . 1 448 89 89 LYS N N 120.733 . 1 449 90 90 ASP H H 8.005 . 1 450 90 90 ASP C C 180.312 . 1 451 90 90 ASP CA C 55.186 . 1 452 90 90 ASP CB C 39.812 . 1 453 90 90 ASP N N 120.377 . 1 454 91 91 LEU H H 8.204 . 1 455 91 91 LEU HD2 H 0.859 . 1 456 91 91 LEU C C 180.681 . 1 457 91 91 LEU CA C 56.029 . 1 458 91 91 LEU CB C 41.430 . 1 459 91 91 LEU CD2 C 24.355 . 1 460 91 91 LEU N N 122.795 . 1 461 92 92 LYS H H 8.326 . 1 462 92 92 LYS C C 179.922 . 1 463 92 92 LYS CA C 57.582 . 1 464 92 92 LYS CB C 31.394 . 1 465 92 92 LYS N N 119.475 . 1 466 93 93 ARG H H 7.906 . 1 467 93 93 ARG C C 179.994 . 1 468 93 93 ARG CA C 56.825 . 1 469 93 93 ARG CB C 29.110 . 1 470 93 93 ARG N N 118.761 . 1 471 94 94 SER H H 8.018 . 1 472 94 94 SER C C 175.640 . 1 473 94 94 SER CA C 59.021 . 1 474 94 94 SER CB C 62.863 . 1 475 94 94 SER N N 115.021 . 1 476 95 95 LEU H H 7.880 . 1 477 95 95 LEU HD2 H 0.887 . 1 478 95 95 LEU C C 178.858 . 1 479 95 95 LEU CA C 54.488 . 1 480 95 95 LEU CB C 41.483 . 1 481 95 95 LEU CD2 C 23.149 . 1 482 95 95 LEU N N 121.402 . 1 483 96 96 GLU H H 7.891 . 1 484 96 96 GLU C C 177.217 . 1 485 96 96 GLU CA C 55.461 . 1 486 96 96 GLU CB C 29.346 . 1 487 96 96 GLU N N 119.446 . 1 488 97 97 ARG H H 8.142 . 1 489 97 97 ARG C C 176.318 . 1 490 97 97 ARG CA C 54.800 . 1 491 97 97 ARG CB C 29.772 . 1 492 97 97 ARG N N 120.791 . 1 493 98 98 GLY H H 7.993 . 1 494 98 98 GLY CA C 44.852 . 1 495 98 98 GLY N N 115.600 . 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 HNCACB' '3D HNCA' '3D HNCO' 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 3 3 HIS C C 174.334 . 1 2 4 4 MET H H 8.629 . 1 3 4 4 MET C C 176.415 . 1 4 4 4 MET CA C 54.375 . 1 5 4 4 MET CB C 32.033 . 1 6 4 4 MET N N 121.631 . 1 7 5 5 GLY H H 8.533 . 1 8 5 5 GLY C C 175.531 . 1 9 5 5 GLY CA C 44.278 . 1 10 5 5 GLY N N 109.199 . 1 11 6 6 THR H H 8.354 . 1 12 6 6 THR C C 177.027 . 1 13 6 6 THR CA C 62.220 . 1 14 6 6 THR CB C 68.461 . 1 15 6 6 THR N N 112.244 . 1 16 7 7 GLU H H 8.795 . 1 17 7 7 GLU C C 179.519 . 1 18 7 7 GLU CA C 57.698 . 1 19 7 7 GLU CB C 28.302 . 1 20 7 7 GLU N N 123.194 . 1 21 8 8 ASP H H 8.136 . 1 22 8 8 ASP C C 180.977 . 1 23 8 8 ASP CA C 55.499 . 1 24 8 8 ASP CB C 39.891 . 1 25 8 8 ASP N N 119.507 . 1 26 9 9 LEU H H 7.980 . 1 27 9 9 LEU HD2 H 0.842 . 1 28 9 9 LEU C C 180.612 . 1 29 9 9 LEU CA C 56.437 . 1 30 9 9 LEU CB C 41.027 . 1 31 9 9 LEU CD2 C 24.577 . 1 32 9 9 LEU N N 121.203 . 1 33 10 10 LYS H H 7.947 . 1 34 10 10 LYS C C 180.900 . 1 35 10 10 LYS CA C 58.226 . 1 36 10 10 LYS CB C 31.127 . 1 37 10 10 LYS N N 119.339 . 1 38 11 11 TYR H H 8.144 . 1 39 11 11 TYR C C 180.080 . 1 40 11 11 TYR CA C 59.472 . 1 41 11 11 TYR CB C 36.905 . 1 42 11 11 TYR N N 119.963 . 1 43 12 12 SER H H 8.253 . 1 44 12 12 SER C C 178.490 . 1 45 12 12 SER CA C 60.115 . 1 46 12 12 SER CB C 62.185 . 1 47 12 12 SER N N 114.942 . 1 48 13 13 LEU H H 7.922 . 1 49 13 13 LEU HD2 H 0.966 . 1 50 13 13 LEU C C 180.175 . 1 51 13 13 LEU CA C 56.170 . 1 52 13 13 LEU CB C 40.813 . 1 53 13 13 LEU CD2 C 24.664 . 1 54 13 13 LEU N N 123.402 . 1 55 14 14 GLU H H 8.147 . 1 56 14 14 GLU C C 182.185 . 1 57 14 14 GLU CA C 58.169 . 1 58 14 14 GLU CB C 28.050 . 1 59 14 14 GLU N N 120.078 . 1 60 15 15 ARG H H 7.997 . 1 61 15 15 ARG C C 181.197 . 1 62 15 15 ARG CA C 57.416 . 1 63 15 15 ARG CB C 29.017 . 1 64 15 15 ARG N N 119.430 . 1 65 16 16 LEU H H 7.861 . 1 66 16 16 LEU HD2 H 0.840 . 1 67 16 16 LEU C C 180.046 . 1 68 16 16 LEU CA C 56.520 . 1 69 16 16 LEU CB C 40.863 . 1 70 16 16 LEU CD2 C 25.157 . 1 71 16 16 LEU N N 120.187 . 1 72 17 17 ARG H H 8.322 . 1 73 17 17 ARG C C 180.947 . 1 74 17 17 ARG CA C 58.965 . 1 75 17 17 ARG CB C 28.729 . 1 76 17 17 ARG N N 118.394 . 1 77 18 18 GLU H H 7.764 . 1 78 18 18 GLU C C 181.292 . 1 79 18 18 GLU CA C 58.104 . 1 80 18 18 GLU CB C 28.524 . 1 81 18 18 GLU N N 120.369 . 1 82 19 19 ILE H H 7.974 . 1 83 19 19 ILE HD1 H 0.806 . 1 84 19 19 ILE C C 180.165 . 1 85 19 19 ILE CA C 63.476 . 1 86 19 19 ILE CB C 37.192 . 1 87 19 19 ILE CD1 C 14.076 . 1 88 19 19 ILE N N 120.696 . 1 89 20 20 LEU H H 8.401 . 1 90 20 20 LEU HD2 H 0.926 . 1 91 20 20 LEU CA C 56.525 . 1 92 20 20 LEU CB C 40.503 . 1 93 20 20 LEU CD2 C 25.408 . 1 94 20 20 LEU N N 121.189 . 1 95 21 21 GLU C C 181.876 . 1 96 21 21 GLU CA C 58.110 . 1 97 21 21 GLU CB C 28.334 . 1 98 22 22 ARG H H 7.546 . 1 99 22 22 ARG C C 181.074 . 1 100 22 22 ARG CA C 57.409 . 1 101 22 22 ARG CB C 29.504 . 1 102 22 22 ARG N N 117.867 . 1 103 23 23 LEU H H 8.322 . 1 104 23 23 LEU HD2 H 0.853 . 1 105 23 23 LEU C C 177.772 . 1 106 23 23 LEU CA C 56.038 . 1 107 23 23 LEU CB C 40.962 . 1 108 23 23 LEU CD2 C 26.174 . 1 109 23 23 LEU N N 121.625 . 1 110 24 24 GLU H H 8.145 . 1 111 24 24 GLU C C 180.217 . 1 112 24 24 GLU CA C 57.306 . 1 113 24 24 GLU CB C 28.790 . 1 114 24 24 GLU N N 114.587 . 1 115 25 25 GLU H H 7.376 . 1 116 25 25 GLU C C 177.699 . 1 117 25 25 GLU CA C 56.477 . 1 118 25 25 GLU CB C 29.610 . 1 119 25 25 GLU N N 116.639 . 1 120 26 26 ASN H H 7.661 . 1 121 26 26 ASN CA C 50.118 . 1 122 26 26 ASN CB C 38.832 . 1 123 26 26 ASN N N 114.096 . 1 124 27 27 PRO C C 175.956 . 1 125 27 27 PRO CA C 62.245 . 1 126 27 27 PRO CB C 29.685 . 1 127 28 28 SER H H 7.357 . 1 128 28 28 SER C C 173.977 . 1 129 28 28 SER CA C 55.464 . 1 130 28 28 SER CB C 65.006 . 1 131 28 28 SER N N 113.251 . 1 132 29 29 GLU H H 9.102 . 1 133 29 29 GLU C C 179.215 . 1 134 29 29 GLU CA C 59.393 . 1 135 29 29 GLU CB C 29.066 . 1 136 29 29 GLU N N 122.802 . 1 137 30 30 LYS H H 8.373 . 1 138 30 30 LYS C C 181.206 . 1 139 30 30 LYS CA C 58.016 . 1 140 30 30 LYS CB C 31.496 . 1 141 30 30 LYS N N 117.399 . 1 142 31 31 GLN H H 7.664 . 1 143 31 31 GLN C C 180.471 . 1 144 31 31 GLN CA C 56.819 . 1 145 31 31 GLN CB C 29.160 . 1 146 31 31 GLN N N 117.963 . 1 147 32 32 ILE H H 8.364 . 1 148 32 32 ILE HD1 H 0.805 . 1 149 32 32 ILE C C 178.716 . 1 150 32 32 ILE CA C 64.633 . 1 151 32 32 ILE CB C 36.881 . 1 152 32 32 ILE CD1 C 13.170 . 1 153 32 32 ILE N N 122.152 . 1 154 33 33 VAL H H 8.207 . 1 155 33 33 VAL C C 178.935 . 1 156 33 33 VAL CA C 66.453 . 1 157 33 33 VAL CB C 30.471 . 1 158 33 33 VAL N N 119.850 . 1 159 34 34 GLU H H 7.989 . 1 160 34 34 GLU C C 181.793 . 1 161 34 34 GLU CA C 57.999 . 1 162 34 34 GLU CB C 28.523 . 1 163 34 34 GLU N N 118.815 . 1 164 35 35 ALA H H 8.203 . 1 165 35 35 ALA HB H 1.491 . 1 166 35 35 ALA CA C 54.020 . 1 167 35 35 ALA CB C 17.162 . 1 168 35 35 ALA N N 122.142 . 1 169 36 36 ILE HD1 H 0.717 . 1 170 36 36 ILE C C 178.903 . 1 171 36 36 ILE CA C 63.989 . 1 172 36 36 ILE CB C 35.864 . 1 173 36 36 ILE CD1 C 13.033 . 1 174 37 37 ARG H H 8.673 . 1 175 37 37 ARG C C 179.178 . 1 176 37 37 ARG CA C 58.709 . 1 177 37 37 ARG CB C 28.456 . 1 178 37 37 ARG N N 120.116 . 1 179 38 38 ALA H H 7.913 . 1 180 38 38 ALA HB H 1.512 . 1 181 38 38 ALA C C 184.089 . 1 182 38 38 ALA CA C 53.450 . 1 183 38 38 ALA CB C 17.730 . 1 184 38 38 ALA N N 120.501 . 1 185 39 39 ILE H H 8.598 . 1 186 39 39 ILE HD1 H 0.831 . 1 187 39 39 ILE C C 178.022 . 1 188 39 39 ILE CA C 64.576 . 1 189 39 39 ILE CB C 37.139 . 1 190 39 39 ILE CD1 C 14.245 . 1 191 39 39 ILE N N 122.237 . 1 192 40 40 VAL H H 8.480 . 1 193 40 40 VAL C C 179.043 . 1 194 40 40 VAL CA C 66.607 . 1 195 40 40 VAL CB C 30.194 . 1 196 40 40 VAL N N 120.663 . 1 197 41 41 GLU H H 8.202 . 1 198 41 41 GLU C C 181.731 . 1 199 41 41 GLU CA C 57.828 . 1 200 41 41 GLU CB C 28.320 . 1 201 41 41 GLU N N 117.636 . 1 202 42 42 ASN H H 8.093 . 1 203 42 42 ASN C C 178.001 . 1 204 42 42 ASN CA C 55.660 . 1 205 42 42 ASN CB C 39.810 . 1 206 42 42 ASN N N 120.436 . 1 207 43 43 ASN H H 9.505 . 1 208 43 43 ASN C C 179.364 . 1 209 43 43 ASN CA C 55.729 . 1 210 43 43 ASN CB C 36.028 . 1 211 43 43 ASN N N 122.502 . 1 212 44 44 ALA H H 8.590 . 1 213 44 44 ALA HB H 1.581 . 1 214 44 44 ALA C C 183.377 . 1 215 44 44 ALA CA C 54.181 . 1 216 44 44 ALA CB C 17.236 . 1 217 44 44 ALA N N 121.693 . 1 218 45 45 GLN H H 7.648 . 1 219 45 45 GLN C C 181.803 . 1 220 45 45 GLN CA C 57.118 . 1 221 45 45 GLN CB C 27.823 . 1 222 45 45 GLN N N 118.037 . 1 223 46 46 ILE H H 8.549 . 1 224 46 46 ILE HD1 H 0.780 . 1 225 46 46 ILE CA C 64.642 . 1 226 46 46 ILE CB C 36.911 . 1 227 46 46 ILE CD1 C 12.962 . 1 228 46 46 ILE N N 123.524 . 1 229 47 47 VAL HG2 H 1.114 . 1 230 47 47 VAL C C 182.125 . 1 231 47 47 VAL CG2 C 24.142 . 1 232 48 48 GLU H H 8.057 . 1 233 48 48 GLU C C 180.832 . 1 234 48 48 GLU CB C 28.376 . 1 235 48 48 GLU N N 119.714 . 1 236 49 49 ALA H H 8.060 . 1 237 49 49 ALA HB H 1.578 . 1 238 49 49 ALA C C 182.684 . 1 239 49 49 ALA CA C 53.678 . 1 240 49 49 ALA CB C 17.073 . 1 241 49 49 ALA N N 122.922 . 1 242 50 50 ILE H H 8.488 . 1 243 50 50 ILE HD1 H 0.773 . 1 244 50 50 ILE C C 178.464 . 1 245 50 50 ILE CA C 63.734 . 1 246 50 50 ILE CB C 36.399 . 1 247 50 50 ILE CD1 C 13.844 . 1 248 50 50 ILE N N 118.501 . 1 249 51 51 ARG H H 8.478 . 1 250 51 51 ARG C C 180.557 . 1 251 51 51 ARG CA C 58.731 . 1 252 51 51 ARG CB C 28.511 . 1 253 51 51 ARG N N 119.763 . 1 254 52 52 ALA H H 7.872 . 1 255 52 52 ALA HB H 1.566 . 1 256 52 52 ALA C C 183.388 . 1 257 52 52 ALA CA C 53.653 . 1 258 52 52 ALA CB C 17.341 . 1 259 52 52 ALA N N 120.986 . 1 260 53 53 ILE H H 8.252 . 1 261 53 53 ILE HD1 H 0.823 . 1 262 53 53 ILE C C 179.574 . 1 263 53 53 ILE CA C 63.971 . 1 264 53 53 ILE CB C 37.277 . 1 265 53 53 ILE CD1 C 14.191 . 1 266 53 53 ILE N N 120.582 . 1 267 54 54 VAL H H 8.651 . 1 268 54 54 VAL HG2 H 1.087 . 1 269 54 54 VAL C C 180.723 . 1 270 54 54 VAL CA C 65.943 . 1 271 54 54 VAL CB C 30.838 . 1 272 54 54 VAL CG2 C 22.959 . 1 273 54 54 VAL N N 121.159 . 1 274 55 55 GLU H H 8.000 . 1 275 55 55 GLU C C 181.568 . 1 276 55 55 GLU CA C 58.001 . 1 277 55 55 GLU CB C 28.462 . 1 278 55 55 GLU N N 119.699 . 1 279 56 56 ASN H H 8.258 . 1 280 56 56 ASN C C 178.774 . 1 281 56 56 ASN CA C 55.192 . 1 282 56 56 ASN CB C 38.714 . 1 283 56 56 ASN N N 119.689 . 1 284 57 57 ASN H H 9.075 . 1 285 57 57 ASN C C 178.302 . 1 286 57 57 ASN CA C 55.151 . 1 287 57 57 ASN CB C 37.528 . 1 288 57 57 ASN N N 120.193 . 1 289 58 58 ALA H H 8.194 . 1 290 58 58 ALA HB H 1.578 . 1 291 58 58 ALA C C 183.165 . 1 292 58 58 ALA CA C 53.994 . 1 293 58 58 ALA CB C 16.901 . 1 294 58 58 ALA N N 121.475 . 1 295 59 59 GLN H H 7.728 . 1 296 59 59 GLN C C 180.812 . 1 297 59 59 GLN CA C 57.099 . 1 298 59 59 GLN CB C 28.119 . 1 299 59 59 GLN N N 117.980 . 1 300 60 60 ILE H H 8.339 . 1 301 60 60 ILE HD1 H 0.790 . 1 302 60 60 ILE C C 179.247 . 1 303 60 60 ILE CA C 64.209 . 1 304 60 60 ILE CB C 36.633 . 1 305 60 60 ILE CD1 C 12.773 . 1 306 60 60 ILE N N 122.495 . 1 307 61 61 VAL H H 8.255 . 1 308 61 61 VAL HG2 H 1.073 . 1 309 61 61 VAL C C 179.386 . 1 310 61 61 VAL CA C 66.048 . 1 311 61 61 VAL CB C 30.716 . 1 312 61 61 VAL CG2 C 23.916 . 1 313 61 61 VAL N N 119.853 . 1 314 62 62 GLU H H 7.677 . 1 315 62 62 GLU C C 180.991 . 1 316 62 62 GLU CA C 57.407 . 1 317 62 62 GLU CB C 28.340 . 1 318 62 62 GLU N N 118.810 . 1 319 63 63 ASN H H 8.289 . 1 320 63 63 ASN C C 177.781 . 1 321 63 63 ASN CA C 55.169 . 1 322 63 63 ASN CB C 38.805 . 1 323 63 63 ASN N N 121.020 . 1 324 64 64 ASN H H 8.814 . 1 325 64 64 ASN CA C 55.377 . 1 326 64 64 ASN CB C 37.461 . 1 327 64 64 ASN N N 119.918 . 1 328 65 65 ARG C C 179.716 . 1 329 65 65 ARG CA C 58.643 . 1 330 65 65 ARG CB C 28.345 . 1 331 66 66 ALA H H 7.840 . 1 332 66 66 ALA HB H 1.535 . 1 333 66 66 ALA C C 183.086 . 1 334 66 66 ALA CA C 53.692 . 1 335 66 66 ALA CB C 17.392 . 1 336 66 66 ALA N N 122.158 . 1 337 67 67 ILE H H 8.430 . 1 338 67 67 ILE HD1 H 0.793 . 1 339 67 67 ILE CA C 64.389 . 1 340 67 67 ILE CB C 37.099 . 1 341 67 67 ILE CD1 C 13.211 . 1 342 67 67 ILE N N 120.878 . 1 343 68 68 ILE HD1 H 0.789 . 1 344 68 68 ILE C C 179.431 . 1 345 68 68 ILE CD1 C 14.102 . 1 346 69 69 GLU H H 8.102 . 1 347 69 69 GLU C C 182.225 . 1 348 69 69 GLU CA C 58.102 . 1 349 69 69 GLU CB C 28.366 . 1 350 69 69 GLU N N 119.357 . 1 351 70 70 ALA H H 8.185 . 1 352 70 70 ALA HB H 1.594 . 1 353 70 70 ALA C C 182.620 . 1 354 70 70 ALA CA C 53.554 . 1 355 70 70 ALA CB C 17.722 . 1 356 70 70 ALA N N 123.616 . 1 357 71 71 LEU H H 8.523 . 1 358 71 71 LEU HD2 H 0.904 . 1 359 71 71 LEU C C 182.424 . 1 360 71 71 LEU CA C 56.345 . 1 361 71 71 LEU CB C 41.104 . 1 362 71 71 LEU CD2 C 23.157 . 1 363 71 71 LEU N N 119.182 . 1 364 72 72 GLU H H 8.567 . 1 365 72 72 GLU C C 180.962 . 1 366 72 72 GLU CA C 57.757 . 1 367 72 72 GLU CB C 28.667 . 1 368 72 72 GLU N N 120.371 . 1 369 73 73 ALA H H 7.740 . 1 370 73 73 ALA HB H 1.577 . 1 371 73 73 ALA C C 181.757 . 1 372 73 73 ALA CA C 52.963 . 1 373 73 73 ALA CB C 17.706 . 1 374 73 73 ALA N N 121.194 . 1 375 74 74 ILE H H 7.670 . 1 376 74 74 ILE HD1 H 0.799 . 1 377 74 74 ILE C C 178.015 . 1 378 74 74 ILE CA C 61.263 . 1 379 74 74 ILE CB C 38.077 . 1 380 74 74 ILE CD1 C 13.997 . 1 381 74 74 ILE N N 114.544 . 1 382 75 75 GLY H H 8.106 . 1 383 75 75 GLY C C 174.713 . 1 384 75 75 GLY CA C 44.124 . 1 385 75 75 GLY N N 107.127 . 1 386 76 76 GLY H H 8.078 . 1 387 76 76 GLY C C 173.483 . 1 388 76 76 GLY CA C 43.764 . 1 389 76 76 GLY N N 108.871 . 1 390 77 77 GLY H H 8.524 . 1 391 77 77 GLY C C 179.764 . 1 392 77 77 GLY CA C 44.688 . 1 393 77 77 GLY N N 107.961 . 1 394 78 78 THR H H 7.627 . 1 395 78 78 THR C C 175.455 . 1 396 78 78 THR CA C 59.967 . 1 397 78 78 THR CB C 70.957 . 1 398 78 78 THR N N 112.930 . 1 399 79 79 LYS H H 8.632 . 1 400 79 79 LYS CA C 57.482 . 1 401 79 79 LYS CB C 31.104 . 1 402 79 79 LYS N N 122.472 . 1 403 80 80 ILE HD1 H 0.890 . 1 404 80 80 ILE CD1 C 13.088 . 1 405 81 81 LEU C C 178.871 . 1 406 81 81 LEU CA C 64.632 . 1 407 81 81 LEU CB C 36.875 . 1 408 82 82 GLU H H 8.652 . 1 409 82 82 GLU C C 179.066 . 1 410 82 82 GLU CA C 66.370 . 1 411 82 82 GLU CB C 30.553 . 1 412 82 82 GLU N N 119.696 . 1 413 83 83 GLU H H 7.767 . 1 414 83 83 GLU C C 181.503 . 1 415 83 83 GLU CA C 57.581 . 1 416 83 83 GLU CB C 28.280 . 1 417 83 83 GLU N N 119.053 . 1 418 84 84 MET H H 8.217 . 1 419 84 84 MET C C 180.611 . 1 420 84 84 MET CB C 32.620 . 1 421 84 84 MET N N 119.669 . 1 422 85 85 LYS H H 8.324 . 1 423 85 85 LYS C C 181.395 . 1 424 85 85 LYS CA C 58.900 . 1 425 85 85 LYS CB C 31.399 . 1 426 85 85 LYS N N 119.371 . 1 427 86 86 LYS H H 7.692 . 1 428 86 86 LYS C C 180.379 . 1 429 86 86 LYS CA C 58.067 . 1 430 86 86 LYS CB C 31.296 . 1 431 86 86 LYS N N 120.280 . 1 432 87 87 GLN H H 7.958 . 1 433 87 87 GLN C C 181.174 . 1 434 87 87 GLN CA C 56.761 . 1 435 87 87 GLN CB C 27.884 . 1 436 87 87 GLN N N 118.604 . 1 437 88 88 LEU H H 8.071 . 1 438 88 88 LEU HD2 H 0.787 . 1 439 88 88 LEU C C 180.195 . 1 440 88 88 LEU CA C 55.797 . 1 441 88 88 LEU CB C 40.886 . 1 442 88 88 LEU CD2 C 24.490 . 1 443 88 88 LEU N N 119.338 . 1 444 89 89 LYS H H 7.981 . 1 445 89 89 LYS C C 180.627 . 1 446 89 89 LYS CA C 57.629 . 1 447 89 89 LYS CB C 31.311 . 1 448 89 89 LYS N N 120.733 . 1 449 90 90 ASP H H 8.005 . 1 450 90 90 ASP C C 180.312 . 1 451 90 90 ASP CA C 55.186 . 1 452 90 90 ASP CB C 39.812 . 1 453 90 90 ASP N N 120.377 . 1 454 91 91 LEU H H 8.204 . 1 455 91 91 LEU HD2 H 0.859 . 1 456 91 91 LEU C C 180.681 . 1 457 91 91 LEU CA C 56.029 . 1 458 91 91 LEU CB C 41.430 . 1 459 91 91 LEU CD2 C 24.355 . 1 460 91 91 LEU N N 122.795 . 1 461 92 92 LYS H H 8.326 . 1 462 92 92 LYS C C 179.922 . 1 463 92 92 LYS CA C 57.582 . 1 464 92 92 LYS CB C 31.394 . 1 465 92 92 LYS N N 119.475 . 1 466 93 93 ARG H H 7.906 . 1 467 93 93 ARG C C 179.994 . 1 468 93 93 ARG CA C 56.825 . 1 469 93 93 ARG CB C 29.110 . 1 470 93 93 ARG N N 118.761 . 1 471 94 94 SER H H 8.018 . 1 472 94 94 SER C C 175.640 . 1 473 94 94 SER CA C 59.021 . 1 474 94 94 SER CB C 62.863 . 1 475 94 94 SER N N 115.021 . 1 476 95 95 LEU H H 7.880 . 1 477 95 95 LEU HD2 H 0.887 . 1 478 95 95 LEU C C 178.858 . 1 479 95 95 LEU CA C 54.488 . 1 480 95 95 LEU CB C 41.483 . 1 481 95 95 LEU CD2 C 23.149 . 1 482 95 95 LEU N N 121.402 . 1 483 96 96 GLU H H 7.891 . 1 484 96 96 GLU C C 177.217 . 1 485 96 96 GLU CA C 55.461 . 1 486 96 96 GLU CB C 29.346 . 1 487 96 96 GLU N N 119.446 . 1 488 97 97 ARG H H 8.142 . 1 489 97 97 ARG C C 176.318 . 1 490 97 97 ARG CA C 54.800 . 1 491 97 97 ARG CB C 29.772 . 1 492 97 97 ARG N N 120.791 . 1 493 98 98 GLY H H 7.993 . 1 494 98 98 GLY CA C 44.852 . 1 495 98 98 GLY N N 115.600 . 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 HNCACB' '3D HNCA' '3D HNCO' 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 3 3 HIS C C 174.334 . 1 2 4 4 MET H H 8.629 . 1 3 4 4 MET C C 176.415 . 1 4 4 4 MET CA C 54.375 . 1 5 4 4 MET CB C 32.033 . 1 6 4 4 MET N N 121.631 . 1 7 5 5 GLY H H 8.533 . 1 8 5 5 GLY C C 175.531 . 1 9 5 5 GLY CA C 44.278 . 1 10 5 5 GLY N N 109.199 . 1 11 6 6 THR H H 8.354 . 1 12 6 6 THR C C 177.027 . 1 13 6 6 THR CA C 62.220 . 1 14 6 6 THR CB C 68.461 . 1 15 6 6 THR N N 112.244 . 1 16 7 7 GLU H H 8.795 . 1 17 7 7 GLU C C 179.519 . 1 18 7 7 GLU CA C 57.698 . 1 19 7 7 GLU CB C 28.302 . 1 20 7 7 GLU N N 123.194 . 1 21 8 8 ASP H H 8.136 . 1 22 8 8 ASP C C 180.977 . 1 23 8 8 ASP CA C 55.499 . 1 24 8 8 ASP CB C 39.891 . 1 25 8 8 ASP N N 119.507 . 1 26 9 9 LEU H H 7.980 . 1 27 9 9 LEU HD2 H 0.842 . 1 28 9 9 LEU C C 180.612 . 1 29 9 9 LEU CA C 56.437 . 1 30 9 9 LEU CB C 41.027 . 1 31 9 9 LEU CD2 C 24.577 . 1 32 9 9 LEU N N 121.203 . 1 33 10 10 LYS H H 7.947 . 1 34 10 10 LYS C C 180.900 . 1 35 10 10 LYS CA C 58.226 . 1 36 10 10 LYS CB C 31.127 . 1 37 10 10 LYS N N 119.339 . 1 38 11 11 TYR H H 8.144 . 1 39 11 11 TYR C C 180.080 . 1 40 11 11 TYR CA C 59.472 . 1 41 11 11 TYR CB C 36.905 . 1 42 11 11 TYR N N 119.963 . 1 43 12 12 SER H H 8.253 . 1 44 12 12 SER C C 178.490 . 1 45 12 12 SER CA C 60.115 . 1 46 12 12 SER CB C 62.185 . 1 47 12 12 SER N N 114.942 . 1 48 13 13 LEU H H 7.922 . 1 49 13 13 LEU HD2 H 0.966 . 1 50 13 13 LEU C C 180.175 . 1 51 13 13 LEU CA C 56.170 . 1 52 13 13 LEU CB C 40.813 . 1 53 13 13 LEU CD2 C 24.664 . 1 54 13 13 LEU N N 123.402 . 1 55 14 14 GLU H H 8.147 . 1 56 14 14 GLU C C 182.185 . 1 57 14 14 GLU CA C 58.169 . 1 58 14 14 GLU CB C 28.050 . 1 59 14 14 GLU N N 120.078 . 1 60 15 15 ARG H H 7.997 . 1 61 15 15 ARG C C 181.197 . 1 62 15 15 ARG CA C 57.416 . 1 63 15 15 ARG CB C 29.017 . 1 64 15 15 ARG N N 119.430 . 1 65 16 16 LEU H H 7.861 . 1 66 16 16 LEU HD2 H 0.840 . 1 67 16 16 LEU C C 180.046 . 1 68 16 16 LEU CA C 56.520 . 1 69 16 16 LEU CB C 40.863 . 1 70 16 16 LEU CD2 C 25.157 . 1 71 16 16 LEU N N 120.187 . 1 72 17 17 ARG H H 8.322 . 1 73 17 17 ARG C C 180.947 . 1 74 17 17 ARG CA C 58.965 . 1 75 17 17 ARG CB C 28.729 . 1 76 17 17 ARG N N 118.394 . 1 77 18 18 GLU H H 7.764 . 1 78 18 18 GLU C C 181.292 . 1 79 18 18 GLU CA C 58.104 . 1 80 18 18 GLU CB C 28.524 . 1 81 18 18 GLU N N 120.369 . 1 82 19 19 ILE H H 7.974 . 1 83 19 19 ILE HD1 H 0.806 . 1 84 19 19 ILE C C 180.165 . 1 85 19 19 ILE CA C 63.476 . 1 86 19 19 ILE CB C 37.192 . 1 87 19 19 ILE CD1 C 14.076 . 1 88 19 19 ILE N N 120.696 . 1 89 20 20 LEU H H 8.401 . 1 90 20 20 LEU HD2 H 0.926 . 1 91 20 20 LEU CA C 56.525 . 1 92 20 20 LEU CB C 40.503 . 1 93 20 20 LEU CD2 C 25.408 . 1 94 20 20 LEU N N 121.189 . 1 95 21 21 GLU C C 181.876 . 1 96 21 21 GLU CA C 58.110 . 1 97 21 21 GLU CB C 28.334 . 1 98 22 22 ARG H H 7.546 . 1 99 22 22 ARG C C 181.074 . 1 100 22 22 ARG CA C 57.409 . 1 101 22 22 ARG CB C 29.504 . 1 102 22 22 ARG N N 117.867 . 1 103 23 23 LEU H H 8.322 . 1 104 23 23 LEU HD2 H 0.853 . 1 105 23 23 LEU C C 177.772 . 1 106 23 23 LEU CA C 56.038 . 1 107 23 23 LEU CB C 40.962 . 1 108 23 23 LEU CD2 C 26.174 . 1 109 23 23 LEU N N 121.625 . 1 110 24 24 GLU H H 8.145 . 1 111 24 24 GLU C C 180.217 . 1 112 24 24 GLU CA C 57.306 . 1 113 24 24 GLU CB C 28.790 . 1 114 24 24 GLU N N 114.587 . 1 115 25 25 GLU H H 7.376 . 1 116 25 25 GLU C C 177.699 . 1 117 25 25 GLU CA C 56.477 . 1 118 25 25 GLU CB C 29.610 . 1 119 25 25 GLU N N 116.639 . 1 120 26 26 ASN H H 7.661 . 1 121 26 26 ASN CA C 50.118 . 1 122 26 26 ASN CB C 38.832 . 1 123 26 26 ASN N N 114.096 . 1 124 27 27 PRO C C 175.956 . 1 125 27 27 PRO CA C 62.245 . 1 126 27 27 PRO CB C 29.685 . 1 127 28 28 SER H H 7.357 . 1 128 28 28 SER C C 173.977 . 1 129 28 28 SER CA C 55.464 . 1 130 28 28 SER CB C 65.006 . 1 131 28 28 SER N N 113.251 . 1 132 29 29 GLU H H 9.102 . 1 133 29 29 GLU C C 179.215 . 1 134 29 29 GLU CA C 59.393 . 1 135 29 29 GLU CB C 29.066 . 1 136 29 29 GLU N N 122.802 . 1 137 30 30 LYS H H 8.373 . 1 138 30 30 LYS C C 181.206 . 1 139 30 30 LYS CA C 58.016 . 1 140 30 30 LYS CB C 31.496 . 1 141 30 30 LYS N N 117.399 . 1 142 31 31 GLN H H 7.664 . 1 143 31 31 GLN C C 180.471 . 1 144 31 31 GLN CA C 56.819 . 1 145 31 31 GLN CB C 29.160 . 1 146 31 31 GLN N N 117.963 . 1 147 32 32 ILE H H 8.364 . 1 148 32 32 ILE HD1 H 0.805 . 1 149 32 32 ILE C C 178.716 . 1 150 32 32 ILE CA C 64.633 . 1 151 32 32 ILE CB C 36.881 . 1 152 32 32 ILE CD1 C 13.170 . 1 153 32 32 ILE N N 122.152 . 1 154 33 33 VAL H H 8.207 . 1 155 33 33 VAL C C 178.935 . 1 156 33 33 VAL CA C 66.453 . 1 157 33 33 VAL CB C 30.471 . 1 158 33 33 VAL N N 119.850 . 1 159 34 34 GLU H H 7.989 . 1 160 34 34 GLU C C 181.793 . 1 161 34 34 GLU CA C 57.999 . 1 162 34 34 GLU CB C 28.523 . 1 163 34 34 GLU N N 118.815 . 1 164 35 35 ALA H H 8.203 . 1 165 35 35 ALA HB H 1.491 . 1 166 35 35 ALA CA C 54.020 . 1 167 35 35 ALA CB C 17.162 . 1 168 35 35 ALA N N 122.142 . 1 169 36 36 ILE HD1 H 0.717 . 1 170 36 36 ILE C C 178.903 . 1 171 36 36 ILE CA C 63.989 . 1 172 36 36 ILE CB C 35.864 . 1 173 36 36 ILE CD1 C 13.033 . 1 174 37 37 ARG H H 8.673 . 1 175 37 37 ARG C C 179.178 . 1 176 37 37 ARG CA C 58.709 . 1 177 37 37 ARG CB C 28.456 . 1 178 37 37 ARG N N 120.116 . 1 179 38 38 ALA H H 7.913 . 1 180 38 38 ALA HB H 1.512 . 1 181 38 38 ALA C C 184.089 . 1 182 38 38 ALA CA C 53.450 . 1 183 38 38 ALA CB C 17.730 . 1 184 38 38 ALA N N 120.501 . 1 185 39 39 ILE H H 8.598 . 1 186 39 39 ILE HD1 H 0.831 . 1 187 39 39 ILE C C 178.022 . 1 188 39 39 ILE CA C 64.576 . 1 189 39 39 ILE CB C 37.139 . 1 190 39 39 ILE CD1 C 14.245 . 1 191 39 39 ILE N N 122.237 . 1 192 40 40 VAL H H 8.480 . 1 193 40 40 VAL C C 179.043 . 1 194 40 40 VAL CA C 66.607 . 1 195 40 40 VAL CB C 30.194 . 1 196 40 40 VAL N N 120.663 . 1 197 41 41 GLU H H 8.202 . 1 198 41 41 GLU C C 181.731 . 1 199 41 41 GLU CA C 57.828 . 1 200 41 41 GLU CB C 28.320 . 1 201 41 41 GLU N N 117.636 . 1 202 42 42 ASN H H 8.093 . 1 203 42 42 ASN C C 178.001 . 1 204 42 42 ASN CA C 55.660 . 1 205 42 42 ASN CB C 39.810 . 1 206 42 42 ASN N N 120.436 . 1 207 43 43 ASN H H 9.505 . 1 208 43 43 ASN C C 179.364 . 1 209 43 43 ASN CA C 55.729 . 1 210 43 43 ASN CB C 36.028 . 1 211 43 43 ASN N N 122.502 . 1 212 44 44 ALA H H 8.590 . 1 213 44 44 ALA HB H 1.581 . 1 214 44 44 ALA C C 183.377 . 1 215 44 44 ALA CA C 54.181 . 1 216 44 44 ALA CB C 17.236 . 1 217 44 44 ALA N N 121.693 . 1 218 45 45 GLN H H 7.648 . 1 219 45 45 GLN C C 181.803 . 1 220 45 45 GLN CA C 57.118 . 1 221 45 45 GLN CB C 27.823 . 1 222 45 45 GLN N N 118.037 . 1 223 46 46 ILE H H 8.549 . 1 224 46 46 ILE HD1 H 0.780 . 1 225 46 46 ILE CA C 64.642 . 1 226 46 46 ILE CB C 36.911 . 1 227 46 46 ILE CD1 C 12.962 . 1 228 46 46 ILE N N 123.524 . 1 229 47 47 VAL HG2 H 1.114 . 1 230 47 47 VAL C C 182.125 . 1 231 47 47 VAL CG2 C 24.142 . 1 232 48 48 GLU H H 8.057 . 1 233 48 48 GLU C C 180.832 . 1 234 48 48 GLU CB C 28.376 . 1 235 48 48 GLU N N 119.714 . 1 236 49 49 ALA H H 8.060 . 1 237 49 49 ALA HB H 1.578 . 1 238 49 49 ALA C C 182.684 . 1 239 49 49 ALA CA C 53.678 . 1 240 49 49 ALA CB C 17.073 . 1 241 49 49 ALA N N 122.922 . 1 242 50 50 ILE H H 8.488 . 1 243 50 50 ILE HD1 H 0.773 . 1 244 50 50 ILE C C 178.464 . 1 245 50 50 ILE CA C 63.734 . 1 246 50 50 ILE CB C 36.399 . 1 247 50 50 ILE CD1 C 13.844 . 1 248 50 50 ILE N N 118.501 . 1 249 51 51 ARG H H 8.478 . 1 250 51 51 ARG C C 180.557 . 1 251 51 51 ARG CA C 58.731 . 1 252 51 51 ARG CB C 28.511 . 1 253 51 51 ARG N N 119.763 . 1 254 52 52 ALA H H 7.872 . 1 255 52 52 ALA HB H 1.566 . 1 256 52 52 ALA C C 183.388 . 1 257 52 52 ALA CA C 53.653 . 1 258 52 52 ALA CB C 17.341 . 1 259 52 52 ALA N N 120.986 . 1 260 53 53 ILE H H 8.252 . 1 261 53 53 ILE HD1 H 0.823 . 1 262 53 53 ILE C C 179.574 . 1 263 53 53 ILE CA C 63.971 . 1 264 53 53 ILE CB C 37.277 . 1 265 53 53 ILE CD1 C 14.191 . 1 266 53 53 ILE N N 120.582 . 1 267 54 54 VAL H H 8.651 . 1 268 54 54 VAL HG2 H 1.087 . 1 269 54 54 VAL C C 180.723 . 1 270 54 54 VAL CA C 65.943 . 1 271 54 54 VAL CB C 30.838 . 1 272 54 54 VAL CG2 C 22.959 . 1 273 54 54 VAL N N 121.159 . 1 274 55 55 GLU H H 8.000 . 1 275 55 55 GLU C C 181.568 . 1 276 55 55 GLU CA C 58.001 . 1 277 55 55 GLU CB C 28.462 . 1 278 55 55 GLU N N 119.699 . 1 279 56 56 ASN H H 8.258 . 1 280 56 56 ASN C C 178.774 . 1 281 56 56 ASN CA C 55.192 . 1 282 56 56 ASN CB C 38.714 . 1 283 56 56 ASN N N 119.689 . 1 284 57 57 ASN H H 9.075 . 1 285 57 57 ASN C C 178.302 . 1 286 57 57 ASN CA C 55.151 . 1 287 57 57 ASN CB C 37.528 . 1 288 57 57 ASN N N 120.193 . 1 289 58 58 ALA H H 8.194 . 1 290 58 58 ALA HB H 1.578 . 1 291 58 58 ALA C C 183.165 . 1 292 58 58 ALA CA C 53.994 . 1 293 58 58 ALA CB C 16.901 . 1 294 58 58 ALA N N 121.475 . 1 295 59 59 GLN H H 7.728 . 1 296 59 59 GLN C C 180.812 . 1 297 59 59 GLN CA C 57.099 . 1 298 59 59 GLN CB C 28.119 . 1 299 59 59 GLN N N 117.980 . 1 300 60 60 ILE H H 8.339 . 1 301 60 60 ILE HD1 H 0.790 . 1 302 60 60 ILE C C 179.247 . 1 303 60 60 ILE CA C 64.209 . 1 304 60 60 ILE CB C 36.633 . 1 305 60 60 ILE CD1 C 12.773 . 1 306 60 60 ILE N N 122.495 . 1 307 61 61 VAL H H 8.255 . 1 308 61 61 VAL HG2 H 1.073 . 1 309 61 61 VAL C C 179.386 . 1 310 61 61 VAL CA C 66.048 . 1 311 61 61 VAL CB C 30.716 . 1 312 61 61 VAL CG2 C 23.916 . 1 313 61 61 VAL N N 119.853 . 1 314 62 62 GLU H H 7.677 . 1 315 62 62 GLU C C 180.991 . 1 316 62 62 GLU CA C 57.407 . 1 317 62 62 GLU CB C 28.340 . 1 318 62 62 GLU N N 118.810 . 1 319 63 63 ASN H H 8.289 . 1 320 63 63 ASN C C 177.781 . 1 321 63 63 ASN CA C 55.169 . 1 322 63 63 ASN CB C 38.805 . 1 323 63 63 ASN N N 121.020 . 1 324 64 64 ASN H H 8.814 . 1 325 64 64 ASN CA C 55.377 . 1 326 64 64 ASN CB C 37.461 . 1 327 64 64 ASN N N 119.918 . 1 328 65 65 ARG C C 179.716 . 1 329 65 65 ARG CA C 58.643 . 1 330 65 65 ARG CB C 28.345 . 1 331 66 66 ALA H H 7.840 . 1 332 66 66 ALA HB H 1.535 . 1 333 66 66 ALA C C 183.086 . 1 334 66 66 ALA CA C 53.692 . 1 335 66 66 ALA CB C 17.392 . 1 336 66 66 ALA N N 122.158 . 1 337 67 67 ILE H H 8.430 . 1 338 67 67 ILE HD1 H 0.793 . 1 339 67 67 ILE CA C 64.389 . 1 340 67 67 ILE CB C 37.099 . 1 341 67 67 ILE CD1 C 13.211 . 1 342 67 67 ILE N N 120.878 . 1 343 68 68 ILE HD1 H 0.789 . 1 344 68 68 ILE C C 179.431 . 1 345 68 68 ILE CD1 C 14.102 . 1 346 69 69 GLU H H 8.102 . 1 347 69 69 GLU C C 182.225 . 1 348 69 69 GLU CA C 58.102 . 1 349 69 69 GLU CB C 28.366 . 1 350 69 69 GLU N N 119.357 . 1 351 70 70 ALA H H 8.185 . 1 352 70 70 ALA HB H 1.594 . 1 353 70 70 ALA C C 182.620 . 1 354 70 70 ALA CA C 53.554 . 1 355 70 70 ALA CB C 17.722 . 1 356 70 70 ALA N N 123.616 . 1 357 71 71 LEU H H 8.523 . 1 358 71 71 LEU HD2 H 0.904 . 1 359 71 71 LEU C C 182.424 . 1 360 71 71 LEU CA C 56.345 . 1 361 71 71 LEU CB C 41.104 . 1 362 71 71 LEU CD2 C 23.157 . 1 363 71 71 LEU N N 119.182 . 1 364 72 72 GLU H H 8.567 . 1 365 72 72 GLU C C 180.962 . 1 366 72 72 GLU CA C 57.757 . 1 367 72 72 GLU CB C 28.667 . 1 368 72 72 GLU N N 120.371 . 1 369 73 73 ALA H H 7.740 . 1 370 73 73 ALA HB H 1.577 . 1 371 73 73 ALA C C 181.757 . 1 372 73 73 ALA CA C 52.963 . 1 373 73 73 ALA CB C 17.706 . 1 374 73 73 ALA N N 121.194 . 1 375 74 74 ILE H H 7.670 . 1 376 74 74 ILE HD1 H 0.799 . 1 377 74 74 ILE C C 178.015 . 1 378 74 74 ILE CA C 61.263 . 1 379 74 74 ILE CB C 38.077 . 1 380 74 74 ILE CD1 C 13.997 . 1 381 74 74 ILE N N 114.544 . 1 382 75 75 GLY H H 8.106 . 1 383 75 75 GLY C C 174.713 . 1 384 75 75 GLY CA C 44.124 . 1 385 75 75 GLY N N 107.127 . 1 386 76 76 GLY H H 8.078 . 1 387 76 76 GLY C C 173.483 . 1 388 76 76 GLY CA C 43.764 . 1 389 76 76 GLY N N 108.871 . 1 390 77 77 GLY H H 8.524 . 1 391 77 77 GLY C C 179.764 . 1 392 77 77 GLY CA C 44.688 . 1 393 77 77 GLY N N 107.961 . 1 394 78 78 THR H H 7.627 . 1 395 78 78 THR C C 175.455 . 1 396 78 78 THR CA C 59.967 . 1 397 78 78 THR CB C 70.957 . 1 398 78 78 THR N N 112.930 . 1 399 79 79 LYS H H 8.632 . 1 400 79 79 LYS CA C 57.482 . 1 401 79 79 LYS CB C 31.104 . 1 402 79 79 LYS N N 122.472 . 1 403 80 80 ILE HD1 H 0.890 . 1 404 80 80 ILE CD1 C 13.088 . 1 405 81 81 LEU C C 178.871 . 1 406 81 81 LEU CA C 64.632 . 1 407 81 81 LEU CB C 36.875 . 1 408 82 82 GLU H H 8.652 . 1 409 82 82 GLU C C 179.066 . 1 410 82 82 GLU CA C 66.370 . 1 411 82 82 GLU CB C 30.553 . 1 412 82 82 GLU N N 119.696 . 1 413 83 83 GLU H H 7.767 . 1 414 83 83 GLU C C 181.503 . 1 415 83 83 GLU CA C 57.581 . 1 416 83 83 GLU CB C 28.280 . 1 417 83 83 GLU N N 119.053 . 1 418 84 84 MET H H 8.217 . 1 419 84 84 MET C C 180.611 . 1 420 84 84 MET CB C 32.620 . 1 421 84 84 MET N N 119.669 . 1 422 85 85 LYS H H 8.324 . 1 423 85 85 LYS C C 181.395 . 1 424 85 85 LYS CA C 58.900 . 1 425 85 85 LYS CB C 31.399 . 1 426 85 85 LYS N N 119.371 . 1 427 86 86 LYS H H 7.692 . 1 428 86 86 LYS C C 180.379 . 1 429 86 86 LYS CA C 58.067 . 1 430 86 86 LYS CB C 31.296 . 1 431 86 86 LYS N N 120.280 . 1 432 87 87 GLN H H 7.958 . 1 433 87 87 GLN C C 181.174 . 1 434 87 87 GLN CA C 56.761 . 1 435 87 87 GLN CB C 27.884 . 1 436 87 87 GLN N N 118.604 . 1 437 88 88 LEU H H 8.071 . 1 438 88 88 LEU HD2 H 0.787 . 1 439 88 88 LEU C C 180.195 . 1 440 88 88 LEU CA C 55.797 . 1 441 88 88 LEU CB C 40.886 . 1 442 88 88 LEU CD2 C 24.490 . 1 443 88 88 LEU N N 119.338 . 1 444 89 89 LYS H H 7.981 . 1 445 89 89 LYS C C 180.627 . 1 446 89 89 LYS CA C 57.629 . 1 447 89 89 LYS CB C 31.311 . 1 448 89 89 LYS N N 120.733 . 1 449 90 90 ASP H H 8.005 . 1 450 90 90 ASP C C 180.312 . 1 451 90 90 ASP CA C 55.186 . 1 452 90 90 ASP CB C 39.812 . 1 453 90 90 ASP N N 120.377 . 1 454 91 91 LEU H H 8.204 . 1 455 91 91 LEU HD2 H 0.859 . 1 456 91 91 LEU C C 180.681 . 1 457 91 91 LEU CA C 56.029 . 1 458 91 91 LEU CB C 41.430 . 1 459 91 91 LEU CD2 C 24.355 . 1 460 91 91 LEU N N 122.795 . 1 461 92 92 LYS H H 8.326 . 1 462 92 92 LYS C C 179.922 . 1 463 92 92 LYS CA C 57.582 . 1 464 92 92 LYS CB C 31.394 . 1 465 92 92 LYS N N 119.475 . 1 466 93 93 ARG H H 7.906 . 1 467 93 93 ARG C C 179.994 . 1 468 93 93 ARG CA C 56.825 . 1 469 93 93 ARG CB C 29.110 . 1 470 93 93 ARG N N 118.761 . 1 471 94 94 SER H H 8.018 . 1 472 94 94 SER C C 175.640 . 1 473 94 94 SER CA C 59.021 . 1 474 94 94 SER CB C 62.863 . 1 475 94 94 SER N N 115.021 . 1 476 95 95 LEU H H 7.880 . 1 477 95 95 LEU HD2 H 0.887 . 1 478 95 95 LEU C C 178.858 . 1 479 95 95 LEU CA C 54.488 . 1 480 95 95 LEU CB C 41.483 . 1 481 95 95 LEU CD2 C 23.149 . 1 482 95 95 LEU N N 121.402 . 1 483 96 96 GLU H H 7.891 . 1 484 96 96 GLU C C 177.217 . 1 485 96 96 GLU CA C 55.461 . 1 486 96 96 GLU CB C 29.346 . 1 487 96 96 GLU N N 119.446 . 1 488 97 97 ARG H H 8.142 . 1 489 97 97 ARG C C 176.318 . 1 490 97 97 ARG CA C 54.800 . 1 491 97 97 ARG CB C 29.772 . 1 492 97 97 ARG N N 120.791 . 1 493 98 98 GLY H H 7.993 . 1 494 98 98 GLY CA C 44.852 . 1 495 98 98 GLY N N 115.600 . 1 stop_ save_