data_30527 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; De novo Designed Protein Foldit3 ; _BMRB_accession_number 30527 _BMRB_flat_file_name bmr30527.str _Entry_type original _Submission_date 2018-10-17 _Accession_date 2018-10-17 _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 Liu G. . . 2 Ishida Y. . . 3 Swapna G. V.T. . 4 Kleinfelter S. . . 5 Koepnick B. . . 6 Baker D. . . 7 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 509 "13C chemical shifts" 285 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-06-20 update BMRB 'update entry citation' 2019-06-07 original author 'original release' stop_ _Original_release_date 2018-10-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; De novo protein design by citizen scientists. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31168091 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koepnick Brian . . 2 Flatten Jeff . . 3 Husain Tamir . . 4 Ford Alex . . 5 Silva Daniel-Adriano A. . 6 Bick Matthew J. . 7 Bauer Aaron . . 8 Liu Gaohua . . 9 Ishida Yojiro . . 10 Boykov Alexander . . 11 Estep Roger D. . 12 Kleinfelter Susan . . 13 Norgard-Solano Toke . . 14 Wei Linda . . 15 Players Foldit . . 16 Montelione Gaetano T. . 17 DiMaio Frank . . 18 Popovic Zoran . . 19 Khatib Firas . . 20 Cooper Seth . . 21 Baker David . . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 570 _Journal_issue . _Journal_ISSN 1476-4687 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 390 _Page_last 394 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'De novo Designed Protein Foldit3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $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 11725.060 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MGHHHHHHENLYFQSHMTDE LLERLRQLFEELHERGTEIV VEVHINGERDEIRVRNISKE ELKKLLERIREKIEREGSSE VEVNVHSGGQTWTFNEK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 GLU 10 ASN 11 LEU 12 TYR 13 PHE 14 GLN 15 SER 16 HIS 17 MET 18 THR 19 ASP 20 GLU 21 LEU 22 LEU 23 GLU 24 ARG 25 LEU 26 ARG 27 GLN 28 LEU 29 PHE 30 GLU 31 GLU 32 LEU 33 HIS 34 GLU 35 ARG 36 GLY 37 THR 38 GLU 39 ILE 40 VAL 41 VAL 42 GLU 43 VAL 44 HIS 45 ILE 46 ASN 47 GLY 48 GLU 49 ARG 50 ASP 51 GLU 52 ILE 53 ARG 54 VAL 55 ARG 56 ASN 57 ILE 58 SER 59 LYS 60 GLU 61 GLU 62 LEU 63 LYS 64 LYS 65 LEU 66 LEU 67 GLU 68 ARG 69 ILE 70 ARG 71 GLU 72 LYS 73 ILE 74 GLU 75 ARG 76 GLU 77 GLY 78 SER 79 SER 80 GLU 81 VAL 82 GLU 83 VAL 84 ASN 85 VAL 86 HIS 87 SER 88 GLY 89 GLY 90 GLN 91 THR 92 TRP 93 THR 94 PHE 95 ASN 96 GLU 97 LYS 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM [U-13C; U-15N] foldit3, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AutoStructure _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_6 _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_ save_software_7 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 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' 0.2 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 1 MET HG2 H 2.466 0.020 2 2 1 1 MET HG3 H 2.467 0.020 2 3 1 1 MET CG C 32.165 0.400 1 4 2 2 GLY H H 8.514 0.020 1 5 2 2 GLY HA3 H 3.923 0.020 2 6 2 2 GLY CA C 44.912 0.400 1 7 2 2 GLY N N 110.134 0.400 1 8 7 7 HIS H H 8.131 0.020 1 9 7 7 HIS N N 117.287 0.400 1 10 8 8 HIS H H 8.122 0.020 1 11 8 8 HIS HA H 4.599 0.020 1 12 8 8 HIS HB2 H 2.960 0.020 2 13 8 8 HIS HB3 H 3.034 0.020 2 14 8 8 HIS CA C 55.786 0.400 1 15 8 8 HIS CB C 30.434 0.400 1 16 8 8 HIS N N 119.738 0.400 1 17 10 10 ASN HD21 H 6.873 0.020 2 18 10 10 ASN HD22 H 7.524 0.020 2 19 10 10 ASN ND2 N 112.513 0.400 1 20 11 11 LEU H H 8.549 0.020 1 21 11 11 LEU HA H 4.338 0.020 1 22 11 11 LEU HB2 H 1.389 0.020 2 23 11 11 LEU HD1 H 0.768 0.020 2 24 11 11 LEU HD2 H 0.749 0.020 2 25 11 11 LEU CA C 55.238 0.400 1 26 11 11 LEU CB C 42.996 0.400 1 27 11 11 LEU CD1 C 23.786 0.400 1 28 11 11 LEU CD2 C 24.240 0.400 1 29 11 11 LEU N N 120.290 0.400 1 30 12 12 TYR HB2 H 2.797 0.020 2 31 12 12 TYR HB3 H 2.920 0.020 2 32 12 12 TYR HD1 H 6.984 0.020 1 33 12 12 TYR HE1 H 6.731 0.020 1 34 12 12 TYR CB C 39.839 0.400 1 35 12 12 TYR CD1 C 133.230 0.400 1 36 12 12 TYR CE1 C 118.112 0.400 1 37 14 14 GLN HA H 4.325 0.020 1 38 14 14 GLN HB2 H 2.128 0.020 2 39 14 14 GLN HB3 H 2.357 0.020 2 40 14 14 GLN HE21 H 6.885 0.020 2 41 14 14 GLN HE22 H 7.611 0.020 2 42 14 14 GLN NE2 N 112.446 0.400 1 43 15 15 SER H H 8.373 0.020 1 44 15 15 SER HA H 4.502 0.020 1 45 15 15 SER HB3 H 3.816 0.020 2 46 15 15 SER N N 116.125 0.400 1 47 17 17 MET H H 8.266 0.020 1 48 17 17 MET N N 122.265 0.400 1 49 18 18 THR HA H 3.872 0.020 1 50 18 18 THR HB H 4.171 0.020 1 51 18 18 THR HG2 H 1.179 0.020 1 52 18 18 THR CA C 65.712 0.400 1 53 18 18 THR CB C 68.419 0.400 1 54 18 18 THR CG2 C 22.962 0.400 1 55 21 21 LEU H H 7.679 0.020 1 56 21 21 LEU HB2 H 1.630 0.020 2 57 21 21 LEU HB3 H 1.570 0.020 2 58 21 21 LEU HD1 H 0.743 0.020 2 59 21 21 LEU HD2 H 0.749 0.020 2 60 21 21 LEU CB C 41.143 0.400 1 61 21 21 LEU CD1 C 24.967 0.400 1 62 21 21 LEU CD2 C 24.163 0.400 1 63 21 21 LEU N N 122.023 0.400 1 64 22 22 LEU H H 8.247 0.020 1 65 22 22 LEU HA H 3.727 0.020 1 66 22 22 LEU HB2 H 1.893 0.020 2 67 22 22 LEU HB3 H 1.446 0.020 2 68 22 22 LEU HG H 1.779 0.020 1 69 22 22 LEU HD1 H 0.836 0.020 2 70 22 22 LEU HD2 H 0.698 0.020 2 71 22 22 LEU CA C 57.577 0.400 1 72 22 22 LEU CB C 40.680 0.400 1 73 22 22 LEU CG C 27.177 0.400 1 74 22 22 LEU CD1 C 25.893 0.400 1 75 22 22 LEU CD2 C 22.617 0.400 1 76 22 22 LEU N N 117.651 0.400 1 77 23 23 GLU H H 7.820 0.020 1 78 23 23 GLU HA H 4.316 0.020 1 79 23 23 GLU HB2 H 2.078 0.020 2 80 23 23 GLU HB3 H 1.983 0.020 2 81 23 23 GLU HG2 H 2.396 0.020 2 82 23 23 GLU HG3 H 2.176 0.020 2 83 23 23 GLU CA C 58.206 0.400 1 84 23 23 GLU CB C 28.707 0.400 1 85 23 23 GLU CG C 35.119 0.400 1 86 23 23 GLU N N 120.560 0.400 1 87 24 24 ARG H H 7.843 0.020 1 88 24 24 ARG HA H 3.967 0.020 1 89 24 24 ARG HB2 H 1.861 0.020 2 90 24 24 ARG HG2 H 1.726 0.020 2 91 24 24 ARG HG3 H 1.729 0.020 2 92 24 24 ARG CA C 58.914 0.400 1 93 24 24 ARG CB C 29.083 0.400 1 94 24 24 ARG CG C 27.316 0.400 1 95 24 24 ARG N N 119.654 0.400 1 96 25 25 LEU H H 8.073 0.020 1 97 25 25 LEU HA H 3.219 0.020 1 98 25 25 LEU HB2 H 1.317 0.020 2 99 25 25 LEU HB3 H 0.700 0.020 2 100 25 25 LEU HG H 0.945 0.020 1 101 25 25 LEU HD1 H 0.033 0.020 2 102 25 25 LEU HD2 H 0.443 0.020 2 103 25 25 LEU CA C 57.343 0.400 1 104 25 25 LEU CB C 41.238 0.400 1 105 25 25 LEU CG C 25.895 0.400 1 106 25 25 LEU CD1 C 24.038 0.400 1 107 25 25 LEU CD2 C 25.995 0.400 1 108 25 25 LEU N N 120.699 0.400 1 109 26 26 ARG H H 8.341 0.020 1 110 26 26 ARG HA H 3.566 0.020 1 111 26 26 ARG HB2 H 2.005 0.020 2 112 26 26 ARG HB3 H 1.877 0.020 2 113 26 26 ARG HG2 H 1.482 0.020 2 114 26 26 ARG HG3 H 1.501 0.020 2 115 26 26 ARG HD2 H 2.975 0.020 2 116 26 26 ARG HD3 H 3.284 0.020 2 117 26 26 ARG CA C 60.363 0.400 1 118 26 26 ARG CB C 29.404 0.400 1 119 26 26 ARG CG C 26.346 0.400 1 120 26 26 ARG CD C 42.510 0.400 1 121 26 26 ARG N N 120.008 0.400 1 122 27 27 GLN H H 7.802 0.020 1 123 27 27 GLN HA H 3.842 0.020 1 124 27 27 GLN HB2 H 2.063 0.020 2 125 27 27 GLN HB3 H 2.063 0.020 2 126 27 27 GLN HG2 H 2.570 0.020 2 127 27 27 GLN HG3 H 2.327 0.020 2 128 27 27 GLN HE21 H 6.790 0.020 2 129 27 27 GLN HE22 H 7.827 0.020 2 130 27 27 GLN CA C 59.102 0.400 1 131 27 27 GLN CB C 28.295 0.400 1 132 27 27 GLN CG C 33.904 0.400 1 133 27 27 GLN N N 116.439 0.400 1 134 27 27 GLN NE2 N 111.947 0.400 1 135 28 28 LEU H H 7.545 0.020 1 136 28 28 LEU HA H 4.094 0.020 1 137 28 28 LEU HB2 H 1.608 0.020 2 138 28 28 LEU HB3 H 1.272 0.020 2 139 28 28 LEU HG H 0.875 0.020 1 140 28 28 LEU HD1 H -0.353 0.020 2 141 28 28 LEU HD2 H 0.372 0.020 2 142 28 28 LEU CA C 57.390 0.400 1 143 28 28 LEU CB C 40.918 0.400 1 144 28 28 LEU CG C 26.694 0.400 1 145 28 28 LEU CD1 C 19.808 0.400 1 146 28 28 LEU CD2 C 25.962 0.400 1 147 28 28 LEU N N 121.096 0.400 1 148 29 29 PHE H H 8.865 0.020 1 149 29 29 PHE HA H 4.212 0.020 1 150 29 29 PHE HB2 H 3.088 0.020 2 151 29 29 PHE HB3 H 3.252 0.020 2 152 29 29 PHE HD2 H 6.927 0.020 1 153 29 29 PHE HE1 H 6.918 0.020 1 154 29 29 PHE HZ H 6.744 0.020 1 155 29 29 PHE CA C 58.748 0.400 1 156 29 29 PHE CB C 37.009 0.400 1 157 29 29 PHE CD2 C 129.889 0.400 1 158 29 29 PHE CE1 C 128.967 0.400 1 159 29 29 PHE CZ C 127.997 0.400 1 160 29 29 PHE N N 117.893 0.400 1 161 30 30 GLU H H 8.191 0.020 1 162 30 30 GLU HA H 4.024 0.020 1 163 30 30 GLU HB2 H 2.101 0.020 2 164 30 30 GLU HB3 H 2.164 0.020 2 165 30 30 GLU HG2 H 2.442 0.020 2 166 30 30 GLU HG3 H 2.242 0.020 2 167 30 30 GLU CA C 60.022 0.400 1 168 30 30 GLU CB C 29.416 0.400 1 169 30 30 GLU CG C 36.564 0.400 1 170 30 30 GLU N N 119.001 0.400 1 171 31 31 GLU H H 7.592 0.020 1 172 31 31 GLU HA H 4.192 0.020 1 173 31 31 GLU HB2 H 2.199 0.020 2 174 31 31 GLU HB3 H 2.148 0.020 2 175 31 31 GLU HG2 H 2.414 0.020 2 176 31 31 GLU HG3 H 2.200 0.020 2 177 31 31 GLU CA C 59.146 0.400 1 178 31 31 GLU CB C 29.418 0.400 1 179 31 31 GLU CG C 36.118 0.400 1 180 31 31 GLU N N 120.612 0.400 1 181 32 32 LEU H H 8.599 0.020 1 182 32 32 LEU HA H 4.038 0.020 1 183 32 32 LEU HB2 H 1.764 0.020 2 184 32 32 LEU HB3 H 1.312 0.020 2 185 32 32 LEU HG H 1.654 0.020 1 186 32 32 LEU HD1 H 0.685 0.020 2 187 32 32 LEU HD2 H 0.490 0.020 2 188 32 32 LEU CA C 56.914 0.400 1 189 32 32 LEU CB C 41.428 0.400 1 190 32 32 LEU CG C 25.682 0.400 1 191 32 32 LEU CD1 C 21.308 0.400 1 192 32 32 LEU CD2 C 25.579 0.400 1 193 32 32 LEU N N 118.187 0.400 1 194 33 33 HIS H H 8.507 0.020 1 195 33 33 HIS HA H 4.265 0.020 1 196 33 33 HIS HB2 H 3.275 0.020 2 197 33 33 HIS HB3 H 3.308 0.020 2 198 33 33 HIS HD2 H 7.033 0.020 1 199 33 33 HIS CA C 59.608 0.400 1 200 33 33 HIS CB C 29.234 0.400 1 201 33 33 HIS CD2 C 122.579 0.400 1 202 33 33 HIS N N 120.120 0.400 1 203 34 34 GLU H H 7.552 0.020 1 204 34 34 GLU HA H 3.973 0.020 1 205 34 34 GLU HB2 H 2.099 0.020 2 206 34 34 GLU HB3 H 2.154 0.020 2 207 34 34 GLU HG2 H 2.318 0.020 2 208 34 34 GLU HG3 H 2.322 0.020 2 209 34 34 GLU CA C 57.846 0.400 1 210 34 34 GLU CB C 29.189 0.400 1 211 34 34 GLU CG C 36.010 0.400 1 212 34 34 GLU N N 116.659 0.400 1 213 35 35 ARG H H 7.658 0.020 1 214 35 35 ARG HA H 4.206 0.020 1 215 35 35 ARG HB2 H 2.032 0.020 2 216 35 35 ARG HB3 H 2.034 0.020 2 217 35 35 ARG HG2 H 1.873 0.020 2 218 35 35 ARG HG3 H 1.785 0.020 2 219 35 35 ARG HD2 H 3.172 0.020 2 220 35 35 ARG HD3 H 3.242 0.020 2 221 35 35 ARG CA C 57.714 0.400 1 222 35 35 ARG CB C 31.015 0.400 1 223 35 35 ARG CG C 27.444 0.400 1 224 35 35 ARG CD C 43.841 0.400 1 225 35 35 ARG N N 116.845 0.400 1 226 36 36 GLY H H 7.782 0.020 1 227 36 36 GLY HA2 H 3.995 0.020 2 228 36 36 GLY HA3 H 3.881 0.020 2 229 36 36 GLY CA C 46.359 0.400 1 230 36 36 GLY N N 104.955 0.400 1 231 37 37 THR H H 7.391 0.020 1 232 37 37 THR HA H 4.450 0.020 1 233 37 37 THR HB H 4.337 0.020 1 234 37 37 THR HG2 H 1.213 0.020 1 235 37 37 THR CA C 59.984 0.400 1 236 37 37 THR CB C 70.237 0.400 1 237 37 37 THR CG2 C 22.503 0.400 1 238 37 37 THR N N 109.710 0.400 1 239 38 38 GLU H H 8.483 0.020 1 240 38 38 GLU HA H 4.323 0.020 1 241 38 38 GLU HB2 H 2.059 0.020 2 242 38 38 GLU HB3 H 2.064 0.020 2 243 38 38 GLU HG2 H 2.234 0.020 2 244 38 38 GLU HG3 H 2.134 0.020 2 245 38 38 GLU CA C 57.212 0.400 1 246 38 38 GLU CB C 30.687 0.400 1 247 38 38 GLU CG C 36.703 0.400 1 248 38 38 GLU N N 121.277 0.400 1 249 39 39 ILE H H 8.780 0.020 1 250 39 39 ILE HA H 4.696 0.020 1 251 39 39 ILE HB H 1.525 0.020 1 252 39 39 ILE HG12 H 1.840 0.020 2 253 39 39 ILE HG13 H 0.764 0.020 2 254 39 39 ILE HG2 H 0.673 0.020 1 255 39 39 ILE HD1 H 0.576 0.020 1 256 39 39 ILE CA C 61.025 0.400 1 257 39 39 ILE CB C 41.594 0.400 1 258 39 39 ILE CG1 C 27.064 0.400 1 259 39 39 ILE CG2 C 18.341 0.400 1 260 39 39 ILE CD1 C 14.946 0.400 1 261 39 39 ILE N N 126.990 0.400 1 262 40 40 VAL H H 8.819 0.020 1 263 40 40 VAL HA H 4.840 0.020 1 264 40 40 VAL HB H 2.110 0.020 1 265 40 40 VAL HG1 H 0.939 0.020 2 266 40 40 VAL HG2 H 0.967 0.020 2 267 40 40 VAL CA C 61.443 0.400 1 268 40 40 VAL CB C 34.145 0.400 1 269 40 40 VAL CG1 C 21.379 0.400 1 270 40 40 VAL CG2 C 21.367 0.400 1 271 40 40 VAL N N 126.760 0.400 1 272 41 41 VAL H H 9.521 0.020 1 273 41 41 VAL HA H 5.049 0.020 1 274 41 41 VAL HB H 2.099 0.020 1 275 41 41 VAL HG1 H 0.959 0.020 2 276 41 41 VAL HG2 H 1.001 0.020 2 277 41 41 VAL CA C 60.556 0.400 1 278 41 41 VAL CB C 34.007 0.400 1 279 41 41 VAL CG1 C 21.635 0.400 1 280 41 41 VAL CG2 C 22.588 0.400 1 281 41 41 VAL N N 127.260 0.400 1 282 42 42 GLU H H 9.636 0.020 1 283 42 42 GLU HA H 5.327 0.020 1 284 42 42 GLU HB2 H 2.282 0.020 2 285 42 42 GLU HB3 H 2.078 0.020 2 286 42 42 GLU HG2 H 2.320 0.020 2 287 42 42 GLU HG3 H 2.145 0.020 2 288 42 42 GLU CA C 54.257 0.400 1 289 42 42 GLU CB C 33.309 0.400 1 290 42 42 GLU CG C 36.881 0.400 1 291 42 42 GLU N N 126.148 0.400 1 292 43 43 VAL H H 9.007 0.020 1 293 43 43 VAL HA H 4.630 0.020 1 294 43 43 VAL HB H 2.064 0.020 1 295 43 43 VAL HG1 H 0.900 0.020 2 296 43 43 VAL HG2 H 0.915 0.020 2 297 43 43 VAL CA C 61.606 0.400 1 298 43 43 VAL CB C 33.604 0.400 1 299 43 43 VAL CG1 C 21.596 0.400 1 300 43 43 VAL CG2 C 21.488 0.400 1 301 43 43 VAL N N 124.390 0.400 1 302 44 44 HIS H H 9.438 0.020 1 303 44 44 HIS HA H 5.616 0.020 1 304 44 44 HIS HB2 H 3.203 0.020 2 305 44 44 HIS HB3 H 3.203 0.020 2 306 44 44 HIS HD2 H 6.852 0.020 1 307 44 44 HIS CA C 53.996 0.400 1 308 44 44 HIS CB C 31.106 0.400 1 309 44 44 HIS CD2 C 119.609 0.400 1 310 44 44 HIS N N 128.106 0.400 1 311 45 45 ILE H H 8.381 0.020 1 312 45 45 ILE HA H 4.614 0.020 1 313 45 45 ILE HB H 1.791 0.020 1 314 45 45 ILE HG12 H 1.550 0.020 2 315 45 45 ILE HG13 H 1.072 0.020 2 316 45 45 ILE HG2 H 0.897 0.020 1 317 45 45 ILE HD1 H 0.788 0.020 1 318 45 45 ILE CA C 60.395 0.400 1 319 45 45 ILE CB C 40.898 0.400 1 320 45 45 ILE CG1 C 27.698 0.400 1 321 45 45 ILE CG2 C 17.280 0.400 1 322 45 45 ILE CD1 C 14.786 0.400 1 323 45 45 ILE N N 123.369 0.400 1 324 46 46 ASN H H 9.565 0.020 1 325 46 46 ASN HA H 4.465 0.020 1 326 46 46 ASN HB2 H 2.859 0.020 2 327 46 46 ASN HB3 H 3.169 0.020 2 328 46 46 ASN HD21 H 6.967 0.020 2 329 46 46 ASN HD22 H 7.878 0.020 2 330 46 46 ASN CA C 54.439 0.400 1 331 46 46 ASN CB C 37.336 0.400 1 332 46 46 ASN N N 126.657 0.400 1 333 46 46 ASN ND2 N 112.868 0.400 1 334 47 47 GLY H H 8.851 0.020 1 335 47 47 GLY HA2 H 4.173 0.020 2 336 47 47 GLY HA3 H 3.790 0.020 2 337 47 47 GLY CA C 45.617 0.400 1 338 47 47 GLY N N 105.102 0.400 1 339 48 48 GLU H H 8.077 0.020 1 340 48 48 GLU HA H 4.590 0.020 1 341 48 48 GLU HB2 H 2.105 0.020 2 342 48 48 GLU HB3 H 2.090 0.020 2 343 48 48 GLU HG2 H 2.196 0.020 2 344 48 48 GLU HG3 H 2.325 0.020 2 345 48 48 GLU CA C 55.145 0.400 1 346 48 48 GLU CB C 31.366 0.400 1 347 48 48 GLU CG C 36.207 0.400 1 348 48 48 GLU N N 121.523 0.400 1 349 49 49 ARG H H 8.708 0.020 1 350 49 49 ARG HA H 5.035 0.020 1 351 49 49 ARG HB2 H 1.652 0.020 2 352 49 49 ARG HB3 H 1.509 0.020 2 353 49 49 ARG HG2 H 1.044 0.020 2 354 49 49 ARG HG3 H 1.125 0.020 2 355 49 49 ARG HD2 H 3.057 0.020 2 356 49 49 ARG HD3 H 3.061 0.020 2 357 49 49 ARG CA C 55.049 0.400 1 358 49 49 ARG CB C 32.934 0.400 1 359 49 49 ARG CG C 27.800 0.400 1 360 49 49 ARG CD C 43.313 0.400 1 361 49 49 ARG N N 124.377 0.400 1 362 50 50 ASP H H 8.740 0.020 1 363 50 50 ASP HA H 4.980 0.020 1 364 50 50 ASP HB2 H 2.530 0.020 2 365 50 50 ASP HB3 H 2.530 0.020 2 366 50 50 ASP CA C 53.008 0.400 1 367 50 50 ASP CB C 44.224 0.400 1 368 50 50 ASP N N 125.532 0.400 1 369 51 51 GLU H H 8.616 0.020 1 370 51 51 GLU HA H 5.312 0.020 1 371 51 51 GLU HB2 H 1.905 0.020 2 372 51 51 GLU HB3 H 1.980 0.020 2 373 51 51 GLU HG2 H 1.920 0.020 2 374 51 51 GLU HG3 H 2.072 0.020 2 375 51 51 GLU CA C 55.219 0.400 1 376 51 51 GLU CB C 33.027 0.400 1 377 51 51 GLU CG C 37.570 0.400 1 378 51 51 GLU N N 123.950 0.400 1 379 52 52 ILE H H 9.460 0.020 1 380 52 52 ILE HA H 4.312 0.020 1 381 52 52 ILE HB H 1.579 0.020 1 382 52 52 ILE HG12 H 1.418 0.020 2 383 52 52 ILE HG13 H 0.951 0.020 2 384 52 52 ILE HG2 H 0.815 0.020 1 385 52 52 ILE HD1 H 0.692 0.020 1 386 52 52 ILE CA C 60.988 0.400 1 387 52 52 ILE CB C 41.724 0.400 1 388 52 52 ILE CG1 C 27.513 0.400 1 389 52 52 ILE CG2 C 18.702 0.400 1 390 52 52 ILE CD1 C 14.489 0.400 1 391 52 52 ILE N N 127.807 0.400 1 392 53 53 ARG H H 8.734 0.020 1 393 53 53 ARG HA H 5.240 0.020 1 394 53 53 ARG HB2 H 1.817 0.020 2 395 53 53 ARG HB3 H 1.748 0.020 2 396 53 53 ARG HG2 H 1.422 0.020 2 397 53 53 ARG HG3 H 1.634 0.020 2 398 53 53 ARG HD2 H 3.173 0.020 2 399 53 53 ARG HD3 H 3.173 0.020 2 400 53 53 ARG CA C 55.152 0.400 1 401 53 53 ARG CB C 32.020 0.400 1 402 53 53 ARG CG C 28.200 0.400 1 403 53 53 ARG CD C 43.370 0.400 1 404 53 53 ARG N N 126.494 0.400 1 405 54 54 VAL H H 9.031 0.020 1 406 54 54 VAL HA H 4.457 0.020 1 407 54 54 VAL HB H 2.044 0.020 1 408 54 54 VAL HG1 H 0.797 0.020 2 409 54 54 VAL HG2 H 0.736 0.020 2 410 54 54 VAL CA C 60.549 0.400 1 411 54 54 VAL CB C 34.588 0.400 1 412 54 54 VAL CG1 C 22.037 0.400 1 413 54 54 VAL CG2 C 20.465 0.400 1 414 54 54 VAL N N 121.784 0.400 1 415 55 55 ARG H H 8.590 0.020 1 416 55 55 ARG HA H 4.344 0.020 1 417 55 55 ARG HB2 H 1.819 0.020 2 418 55 55 ARG HB3 H 1.738 0.020 2 419 55 55 ARG HG2 H 1.556 0.020 2 420 55 55 ARG HG3 H 1.555 0.020 2 421 55 55 ARG HD2 H 3.174 0.020 2 422 55 55 ARG HD3 H 3.174 0.020 2 423 55 55 ARG CA C 56.665 0.400 1 424 55 55 ARG CB C 31.759 0.400 1 425 55 55 ARG CG C 27.428 0.400 1 426 55 55 ARG CD C 43.570 0.400 1 427 55 55 ARG N N 123.588 0.400 1 428 56 56 ASN H H 8.515 0.020 1 429 56 56 ASN HA H 4.510 0.020 1 430 56 56 ASN HB2 H 3.012 0.020 2 431 56 56 ASN HB3 H 2.558 0.020 2 432 56 56 ASN HD21 H 6.726 0.020 2 433 56 56 ASN HD22 H 7.718 0.020 2 434 56 56 ASN CA C 52.994 0.400 1 435 56 56 ASN CB C 37.633 0.400 1 436 56 56 ASN N N 119.175 0.400 1 437 56 56 ASN ND2 N 111.118 0.400 1 438 57 57 ILE H H 8.312 0.020 1 439 57 57 ILE HA H 4.188 0.020 1 440 57 57 ILE HB H 1.873 0.020 1 441 57 57 ILE HG12 H 1.379 0.020 2 442 57 57 ILE HG13 H 1.145 0.020 2 443 57 57 ILE HG2 H 0.805 0.020 1 444 57 57 ILE HD1 H 0.646 0.020 1 445 57 57 ILE CA C 60.829 0.400 1 446 57 57 ILE CB C 38.602 0.400 1 447 57 57 ILE CG1 C 27.102 0.400 1 448 57 57 ILE CG2 C 18.217 0.400 1 449 57 57 ILE CD1 C 13.513 0.400 1 450 57 57 ILE N N 117.675 0.400 1 451 58 58 SER H H 8.020 0.020 1 452 58 58 SER HA H 4.717 0.020 1 453 58 58 SER HB2 H 4.025 0.020 2 454 58 58 SER HB3 H 4.344 0.020 2 455 58 58 SER CA C 56.682 0.400 1 456 58 58 SER CB C 65.715 0.400 1 457 58 58 SER N N 118.240 0.400 1 458 59 59 LYS H H 9.002 0.020 1 459 59 59 LYS HA H 3.735 0.020 1 460 59 59 LYS HB2 H 1.743 0.020 2 461 59 59 LYS HB3 H 1.738 0.020 2 462 59 59 LYS HG2 H 1.173 0.020 2 463 59 59 LYS HG3 H 1.313 0.020 2 464 59 59 LYS HD2 H 1.583 0.020 2 465 59 59 LYS HD3 H 1.579 0.020 2 466 59 59 LYS HE2 H 2.870 0.020 2 467 59 59 LYS HE3 H 2.870 0.020 2 468 59 59 LYS CA C 59.915 0.400 1 469 59 59 LYS CB C 31.643 0.400 1 470 59 59 LYS CG C 25.361 0.400 1 471 59 59 LYS CD C 28.889 0.400 1 472 59 59 LYS CE C 41.933 0.400 1 473 59 59 LYS N N 121.444 0.400 1 474 60 60 GLU H H 8.718 0.020 1 475 60 60 GLU HA H 4.023 0.020 1 476 60 60 GLU HB2 H 1.931 0.020 2 477 60 60 GLU HB3 H 2.069 0.020 2 478 60 60 GLU HG2 H 2.262 0.020 2 479 60 60 GLU HG3 H 2.353 0.020 2 480 60 60 GLU CA C 59.669 0.400 1 481 60 60 GLU CB C 28.998 0.400 1 482 60 60 GLU CG C 36.420 0.400 1 483 60 60 GLU N N 119.626 0.400 1 484 61 61 GLU H H 7.828 0.020 1 485 61 61 GLU HA H 4.028 0.020 1 486 61 61 GLU HB2 H 2.040 0.020 2 487 61 61 GLU HB3 H 2.040 0.020 2 488 61 61 GLU HG2 H 2.301 0.020 2 489 61 61 GLU HG3 H 2.310 0.020 2 490 61 61 GLU CA C 59.158 0.400 1 491 61 61 GLU CB C 29.772 0.400 1 492 61 61 GLU CG C 36.020 0.400 1 493 61 61 GLU N N 119.886 0.400 1 494 62 62 LEU H H 8.109 0.020 1 495 62 62 LEU HA H 3.889 0.020 1 496 62 62 LEU HB2 H 1.652 0.020 2 497 62 62 LEU HB3 H 1.546 0.020 2 498 62 62 LEU HG H 1.613 0.020 1 499 62 62 LEU HD1 H 0.675 0.020 2 500 62 62 LEU HD2 H 0.558 0.020 2 501 62 62 LEU CA C 57.777 0.400 1 502 62 62 LEU CB C 40.932 0.400 1 503 62 62 LEU CG C 26.834 0.400 1 504 62 62 LEU CD1 C 25.095 0.400 1 505 62 62 LEU CD2 C 23.750 0.400 1 506 62 62 LEU N N 121.410 0.400 1 507 63 63 LYS H H 7.683 0.020 1 508 63 63 LYS HA H 3.989 0.020 1 509 63 63 LYS HB2 H 1.939 0.020 2 510 63 63 LYS HB3 H 1.874 0.020 2 511 63 63 LYS HG2 H 1.528 0.020 2 512 63 63 LYS HG3 H 1.360 0.020 2 513 63 63 LYS HD2 H 1.652 0.020 2 514 63 63 LYS HD3 H 1.653 0.020 2 515 63 63 LYS HE2 H 2.932 0.020 2 516 63 63 LYS HE3 H 2.932 0.020 2 517 63 63 LYS CA C 59.706 0.400 1 518 63 63 LYS CB C 32.239 0.400 1 519 63 63 LYS CG C 24.925 0.400 1 520 63 63 LYS CD C 29.267 0.400 1 521 63 63 LYS CE C 42.175 0.400 1 522 63 63 LYS N N 120.193 0.400 1 523 64 64 LYS H H 7.554 0.020 1 524 64 64 LYS HA H 4.032 0.020 1 525 64 64 LYS HB2 H 1.858 0.020 2 526 64 64 LYS HB3 H 1.857 0.020 2 527 64 64 LYS HG2 H 1.580 0.020 2 528 64 64 LYS HG3 H 1.454 0.020 2 529 64 64 LYS HD2 H 1.655 0.020 2 530 64 64 LYS HD3 H 1.655 0.020 2 531 64 64 LYS HE2 H 2.932 0.020 2 532 64 64 LYS HE3 H 2.932 0.020 2 533 64 64 LYS CA C 58.972 0.400 1 534 64 64 LYS CB C 32.028 0.400 1 535 64 64 LYS CG C 25.171 0.400 1 536 64 64 LYS CD C 29.047 0.400 1 537 64 64 LYS CE C 42.092 0.400 1 538 64 64 LYS N N 118.283 0.400 1 539 65 65 LEU H H 7.999 0.020 1 540 65 65 LEU HA H 4.066 0.020 1 541 65 65 LEU HB2 H 1.958 0.020 2 542 65 65 LEU HB3 H 1.515 0.020 2 543 65 65 LEU HG H 1.424 0.020 1 544 65 65 LEU HD1 H 0.803 0.020 2 545 65 65 LEU HD2 H 0.374 0.020 2 546 65 65 LEU CA C 58.011 0.400 1 547 65 65 LEU CB C 41.577 0.400 1 548 65 65 LEU CG C 27.133 0.400 1 549 65 65 LEU CD1 C 23.591 0.400 1 550 65 65 LEU CD2 C 25.844 0.400 1 551 65 65 LEU N N 122.229 0.400 1 552 66 66 LEU H H 7.973 0.020 1 553 66 66 LEU HA H 3.897 0.020 1 554 66 66 LEU HB2 H 1.892 0.020 2 555 66 66 LEU HB3 H 1.661 0.020 2 556 66 66 LEU HG H 1.768 0.020 1 557 66 66 LEU HD1 H 0.743 0.020 2 558 66 66 LEU HD2 H 0.858 0.020 2 559 66 66 LEU CA C 58.211 0.400 1 560 66 66 LEU CB C 41.364 0.400 1 561 66 66 LEU CG C 27.050 0.400 1 562 66 66 LEU CD1 C 24.967 0.400 1 563 66 66 LEU CD2 C 25.557 0.400 1 564 66 66 LEU N N 118.651 0.400 1 565 67 67 GLU H H 7.852 0.020 1 566 67 67 GLU HA H 4.026 0.020 1 567 67 67 GLU HB2 H 2.059 0.020 2 568 67 67 GLU HB3 H 2.155 0.020 2 569 67 67 GLU HG2 H 2.289 0.020 2 570 67 67 GLU HG3 H 2.416 0.020 2 571 67 67 GLU CA C 58.945 0.400 1 572 67 67 GLU CB C 29.191 0.400 1 573 67 67 GLU CG C 35.980 0.400 1 574 67 67 GLU N N 118.105 0.400 1 575 68 68 ARG H H 8.120 0.020 1 576 68 68 ARG HA H 4.150 0.020 1 577 68 68 ARG HB2 H 2.022 0.020 2 578 68 68 ARG HB3 H 2.021 0.020 2 579 68 68 ARG HG2 H 1.615 0.020 2 580 68 68 ARG HG3 H 1.850 0.020 2 581 68 68 ARG HD2 H 3.070 0.020 2 582 68 68 ARG HD3 H 3.210 0.020 2 583 68 68 ARG CA C 59.156 0.400 1 584 68 68 ARG CB C 29.938 0.400 1 585 68 68 ARG CG C 27.116 0.400 1 586 68 68 ARG CD C 43.714 0.400 1 587 68 68 ARG N N 120.634 0.400 1 588 69 69 ILE H H 8.105 0.020 1 589 69 69 ILE HA H 3.482 0.020 1 590 69 69 ILE HB H 1.860 0.020 1 591 69 69 ILE HG12 H 1.944 0.020 2 592 69 69 ILE HG13 H 0.769 0.020 2 593 69 69 ILE HG2 H 0.699 0.020 1 594 69 69 ILE HD1 H 0.810 0.020 1 595 69 69 ILE CA C 66.000 0.400 1 596 69 69 ILE CB C 37.868 0.400 1 597 69 69 ILE CG1 C 28.966 0.400 1 598 69 69 ILE CG2 C 16.965 0.400 1 599 69 69 ILE CD1 C 14.371 0.400 1 600 69 69 ILE N N 120.152 0.400 1 601 70 70 ARG H H 8.489 0.020 1 602 70 70 ARG HA H 3.593 0.020 1 603 70 70 ARG HB2 H 1.841 0.020 2 604 70 70 ARG HB3 H 1.953 0.020 2 605 70 70 ARG HG2 H 1.401 0.020 2 606 70 70 ARG HG3 H 1.446 0.020 2 607 70 70 ARG HD2 H 3.111 0.020 2 608 70 70 ARG HD3 H 3.192 0.020 2 609 70 70 ARG CA C 60.613 0.400 1 610 70 70 ARG CB C 29.768 0.400 1 611 70 70 ARG CG C 27.303 0.400 1 612 70 70 ARG CD C 43.227 0.400 1 613 70 70 ARG N N 119.945 0.400 1 614 71 71 GLU H H 8.184 0.020 1 615 71 71 GLU HA H 3.961 0.020 1 616 71 71 GLU HB2 H 2.128 0.020 2 617 71 71 GLU HB3 H 2.023 0.020 2 618 71 71 GLU HG2 H 2.263 0.020 2 619 71 71 GLU HG3 H 2.432 0.020 2 620 71 71 GLU CA C 59.259 0.400 1 621 71 71 GLU CB C 29.393 0.400 1 622 71 71 GLU CG C 36.029 0.400 1 623 71 71 GLU N N 116.570 0.400 1 624 72 72 LYS H H 7.491 0.020 1 625 72 72 LYS HA H 4.028 0.020 1 626 72 72 LYS HB2 H 1.962 0.020 2 627 72 72 LYS HB3 H 1.878 0.020 2 628 72 72 LYS HG2 H 1.472 0.020 2 629 72 72 LYS HG3 H 1.555 0.020 2 630 72 72 LYS HD2 H 1.647 0.020 2 631 72 72 LYS HD3 H 1.644 0.020 2 632 72 72 LYS HE2 H 2.921 0.020 2 633 72 72 LYS HE3 H 2.921 0.020 2 634 72 72 LYS CA C 58.886 0.400 1 635 72 72 LYS CB C 32.582 0.400 1 636 72 72 LYS CG C 25.072 0.400 1 637 72 72 LYS CD C 29.085 0.400 1 638 72 72 LYS CE C 41.965 0.400 1 639 72 72 LYS N N 117.586 0.400 1 640 73 73 ILE H H 7.941 0.020 1 641 73 73 ILE HA H 3.758 0.020 1 642 73 73 ILE HB H 1.881 0.020 1 643 73 73 ILE HG12 H 1.702 0.020 2 644 73 73 ILE HG13 H 1.032 0.020 2 645 73 73 ILE HG2 H 0.841 0.020 1 646 73 73 ILE HD1 H 0.658 0.020 1 647 73 73 ILE CA C 64.542 0.400 1 648 73 73 ILE CB C 38.349 0.400 1 649 73 73 ILE CG1 C 27.796 0.400 1 650 73 73 ILE CG2 C 17.333 0.400 1 651 73 73 ILE CD1 C 14.655 0.400 1 652 73 73 ILE N N 115.637 0.400 1 653 74 74 GLU H H 8.391 0.020 1 654 74 74 GLU HA H 4.111 0.020 1 655 74 74 GLU HB2 H 2.040 0.020 2 656 74 74 GLU HB3 H 2.040 0.020 2 657 74 74 GLU HG2 H 2.217 0.020 2 658 74 74 GLU HG3 H 2.436 0.020 2 659 74 74 GLU CA C 58.100 0.400 1 660 74 74 GLU CB C 29.300 0.400 1 661 74 74 GLU CG C 36.958 0.400 1 662 74 74 GLU N N 118.985 0.400 1 663 75 75 ARG H H 7.750 0.020 1 664 75 75 ARG HA H 4.182 0.020 1 665 75 75 ARG HB2 H 1.898 0.020 2 666 75 75 ARG HB3 H 1.887 0.020 2 667 75 75 ARG HG2 H 1.690 0.020 2 668 75 75 ARG HG3 H 1.690 0.020 2 669 75 75 ARG HD2 H 3.209 0.020 2 670 75 75 ARG HD3 H 3.210 0.020 2 671 75 75 ARG CA C 57.718 0.400 1 672 75 75 ARG CB C 30.830 0.400 1 673 75 75 ARG CG C 26.941 0.400 1 674 75 75 ARG CD C 43.520 0.400 1 675 75 75 ARG N N 119.264 0.400 1 676 76 76 GLU H H 8.109 0.020 1 677 76 76 GLU HA H 4.297 0.020 1 678 76 76 GLU HB2 H 1.940 0.020 2 679 76 76 GLU HB3 H 2.082 0.020 2 680 76 76 GLU HG2 H 2.298 0.020 2 681 76 76 GLU HG3 H 2.297 0.020 2 682 76 76 GLU CA C 56.345 0.400 1 683 76 76 GLU CB C 29.472 0.400 1 684 76 76 GLU CG C 36.278 0.400 1 685 76 76 GLU N N 118.635 0.400 1 686 77 77 GLY H H 8.162 0.020 1 687 77 77 GLY HA2 H 3.814 0.020 2 688 77 77 GLY HA3 H 3.995 0.020 2 689 77 77 GLY CA C 46.030 0.400 1 690 77 77 GLY N N 108.907 0.400 1 691 78 78 SER H H 8.165 0.020 1 692 78 78 SER HA H 4.461 0.020 1 693 78 78 SER HB2 H 3.909 0.020 2 694 78 78 SER HB3 H 3.751 0.020 2 695 78 78 SER CA C 58.014 0.400 1 696 78 78 SER CB C 63.858 0.400 1 697 78 78 SER N N 115.112 0.400 1 698 79 79 SER H H 8.425 0.020 1 699 79 79 SER HA H 4.547 0.020 1 700 79 79 SER HB2 H 3.852 0.020 2 701 79 79 SER HB3 H 3.901 0.020 2 702 79 79 SER CA C 58.709 0.400 1 703 79 79 SER CB C 64.163 0.400 1 704 79 79 SER N N 118.624 0.400 1 705 80 80 GLU H H 8.284 0.020 1 706 80 80 GLU HA H 4.561 0.020 1 707 80 80 GLU HB2 H 1.973 0.020 2 708 80 80 GLU HB3 H 2.065 0.020 2 709 80 80 GLU HG2 H 2.221 0.020 2 710 80 80 GLU HG3 H 2.286 0.020 2 711 80 80 GLU CA C 56.012 0.400 1 712 80 80 GLU CB C 29.870 0.400 1 713 80 80 GLU CG C 36.128 0.400 1 714 80 80 GLU N N 121.724 0.400 1 715 81 81 VAL H H 8.353 0.020 1 716 81 81 VAL HA H 4.708 0.020 1 717 81 81 VAL HB H 1.971 0.020 1 718 81 81 VAL HG1 H 0.886 0.020 2 719 81 81 VAL HG2 H 0.793 0.020 2 720 81 81 VAL CA C 61.455 0.400 1 721 81 81 VAL CB C 34.948 0.400 1 722 81 81 VAL CG1 C 21.508 0.400 1 723 81 81 VAL CG2 C 20.795 0.400 1 724 81 81 VAL N N 123.353 0.400 1 725 82 82 GLU H H 8.586 0.020 1 726 82 82 GLU HA H 5.171 0.020 1 727 82 82 GLU HB2 H 1.993 0.020 2 728 82 82 GLU HB3 H 2.042 0.020 2 729 82 82 GLU HG2 H 2.069 0.020 2 730 82 82 GLU HG3 H 2.194 0.020 2 731 82 82 GLU CA C 55.095 0.400 1 732 82 82 GLU CB C 33.850 0.400 1 733 82 82 GLU CG C 36.866 0.400 1 734 82 82 GLU N N 126.828 0.400 1 735 83 83 VAL H H 9.152 0.020 1 736 83 83 VAL HA H 5.234 0.020 1 737 83 83 VAL HB H 2.033 0.020 1 738 83 83 VAL HG1 H 0.872 0.020 2 739 83 83 VAL HG2 H 0.912 0.020 2 740 83 83 VAL CA C 60.608 0.400 1 741 83 83 VAL CB C 34.958 0.400 1 742 83 83 VAL CG1 C 21.469 0.400 1 743 83 83 VAL CG2 C 21.438 0.400 1 744 83 83 VAL N N 125.594 0.400 1 745 84 84 ASN H H 9.444 0.020 1 746 84 84 ASN HA H 5.899 0.020 1 747 84 84 ASN HB2 H 2.243 0.020 2 748 84 84 ASN HB3 H 2.741 0.020 2 749 84 84 ASN HD21 H 7.364 0.020 2 750 84 84 ASN HD22 H 7.652 0.020 2 751 84 84 ASN CA C 51.858 0.400 1 752 84 84 ASN CB C 42.522 0.400 1 753 84 84 ASN N N 124.625 0.400 1 754 84 84 ASN ND2 N 113.675 0.400 1 755 85 85 VAL H H 9.667 0.020 1 756 85 85 VAL HA H 4.912 0.020 1 757 85 85 VAL HB H 2.331 0.020 1 758 85 85 VAL HG1 H 0.953 0.020 2 759 85 85 VAL HG2 H 0.997 0.020 2 760 85 85 VAL CA C 61.079 0.400 1 761 85 85 VAL CB C 34.140 0.400 1 762 85 85 VAL CG1 C 21.507 0.400 1 763 85 85 VAL CG2 C 21.851 0.400 1 764 85 85 VAL N N 123.320 0.400 1 765 86 86 HIS H H 9.674 0.020 1 766 86 86 HIS HA H 6.018 0.020 1 767 86 86 HIS HB2 H 3.211 0.020 2 768 86 86 HIS HB3 H 3.148 0.020 2 769 86 86 HIS HD2 H 6.804 0.020 1 770 86 86 HIS CA C 53.627 0.400 1 771 86 86 HIS CB C 32.418 0.400 1 772 86 86 HIS CD2 C 119.840 0.400 1 773 86 86 HIS N N 125.408 0.400 1 774 87 87 SER H H 9.055 0.020 1 775 87 87 SER HA H 4.856 0.020 1 776 87 87 SER HB2 H 4.080 0.020 2 777 87 87 SER HB3 H 3.812 0.020 2 778 87 87 SER CA C 59.198 0.400 1 779 87 87 SER CB C 65.755 0.400 1 780 87 87 SER N N 117.556 0.400 1 781 88 88 GLY H H 9.896 0.020 1 782 88 88 GLY HA3 H 4.049 0.020 2 783 88 88 GLY CA C 47.266 0.400 1 784 88 88 GLY N N 118.807 0.400 1 785 89 89 GLY H H 8.927 0.020 1 786 89 89 GLY HA2 H 3.703 0.020 2 787 89 89 GLY HA3 H 4.183 0.020 2 788 89 89 GLY CA C 45.124 0.400 1 789 89 89 GLY N N 107.829 0.400 1 790 90 90 GLN H H 7.830 0.020 1 791 90 90 GLN HA H 4.437 0.020 1 792 90 90 GLN HB2 H 1.278 0.020 2 793 90 90 GLN HB3 H 1.847 0.020 2 794 90 90 GLN HG2 H 1.682 0.020 2 795 90 90 GLN HG3 H 1.917 0.020 2 796 90 90 GLN HE21 H 6.909 0.020 2 797 90 90 GLN HE22 H 7.186 0.020 2 798 90 90 GLN CA C 54.079 0.400 1 799 90 90 GLN CB C 31.976 0.400 1 800 90 90 GLN CG C 34.231 0.400 1 801 90 90 GLN N N 120.826 0.400 1 802 90 90 GLN NE2 N 111.961 0.400 1 803 91 91 THR H H 7.986 0.020 1 804 91 91 THR HA H 5.523 0.020 1 805 91 91 THR HB H 3.540 0.020 1 806 91 91 THR HG2 H 0.960 0.020 1 807 91 91 THR CA C 61.789 0.400 1 808 91 91 THR CB C 72.429 0.400 1 809 91 91 THR CG2 C 21.803 0.400 1 810 91 91 THR N N 118.242 0.400 1 811 92 92 TRP H H 9.652 0.020 1 812 92 92 TRP HA H 4.603 0.020 1 813 92 92 TRP HB2 H 3.070 0.020 2 814 92 92 TRP HB3 H 2.892 0.020 2 815 92 92 TRP HD1 H 7.093 0.020 1 816 92 92 TRP HE1 H 10.079 0.020 1 817 92 92 TRP HE3 H 7.663 0.020 1 818 92 92 TRP HZ2 H 7.282 0.020 1 819 92 92 TRP HZ3 H 6.883 0.020 1 820 92 92 TRP HH2 H 7.010 0.020 1 821 92 92 TRP CA C 58.282 0.400 1 822 92 92 TRP CB C 33.762 0.400 1 823 92 92 TRP CD1 C 126.613 0.400 1 824 92 92 TRP CE3 C 121.662 0.400 1 825 92 92 TRP CZ2 C 114.462 0.400 1 826 92 92 TRP CZ3 C 121.599 0.400 1 827 92 92 TRP CH2 C 124.691 0.400 1 828 92 92 TRP N N 129.210 0.400 1 829 92 92 TRP NE1 N 128.624 0.400 1 830 93 93 THR H H 8.541 0.020 1 831 93 93 THR HA H 5.213 0.020 1 832 93 93 THR HB H 3.780 0.020 1 833 93 93 THR HG2 H 1.150 0.020 1 834 93 93 THR CA C 61.826 0.400 1 835 93 93 THR CB C 71.280 0.400 1 836 93 93 THR CG2 C 21.874 0.400 1 837 93 93 THR N N 119.119 0.400 1 838 94 94 PHE H H 9.389 0.020 1 839 94 94 PHE HA H 4.963 0.020 1 840 94 94 PHE HB2 H 3.023 0.020 2 841 94 94 PHE HB3 H 2.908 0.020 2 842 94 94 PHE HD2 H 7.170 0.020 1 843 94 94 PHE HE1 H 6.988 0.020 1 844 94 94 PHE HZ H 7.222 0.020 1 845 94 94 PHE CA C 56.241 0.400 1 846 94 94 PHE CB C 40.837 0.400 1 847 94 94 PHE CD2 C 131.909 0.400 1 848 94 94 PHE CE1 C 131.258 0.400 1 849 94 94 PHE CZ C 129.743 0.400 1 850 94 94 PHE N N 125.129 0.400 1 851 95 95 ASN H H 8.767 0.020 1 852 95 95 ASN HA H 5.352 0.020 1 853 95 95 ASN HB2 H 2.909 0.020 2 854 95 95 ASN HB3 H 2.782 0.020 2 855 95 95 ASN HD21 H 6.902 0.020 2 856 95 95 ASN HD22 H 7.165 0.020 2 857 95 95 ASN CA C 52.819 0.400 1 858 95 95 ASN CB C 41.711 0.400 1 859 95 95 ASN N N 120.738 0.400 1 860 95 95 ASN ND2 N 112.361 0.400 1 861 96 96 GLU H H 8.855 0.020 1 862 96 96 GLU HA H 4.848 0.020 1 863 96 96 GLU HB2 H 2.081 0.020 2 864 96 96 GLU HB3 H 1.933 0.020 2 865 96 96 GLU HG2 H 2.312 0.020 2 866 96 96 GLU HG3 H 2.311 0.020 2 867 96 96 GLU CA C 56.067 0.400 1 868 96 96 GLU CB C 30.790 0.400 1 869 96 96 GLU CG C 36.195 0.400 1 870 96 96 GLU N N 121.802 0.400 1 871 97 97 LYS H H 8.021 0.020 1 872 97 97 LYS HA H 4.270 0.020 1 873 97 97 LYS HB2 H 1.877 0.020 2 874 97 97 LYS HB3 H 1.745 0.020 2 875 97 97 LYS HG2 H 1.379 0.020 2 876 97 97 LYS HG3 H 1.383 0.020 2 877 97 97 LYS HD2 H 1.652 0.020 2 878 97 97 LYS HD3 H 1.658 0.020 2 879 97 97 LYS HE2 H 2.934 0.020 2 880 97 97 LYS HE3 H 2.934 0.020 2 881 97 97 LYS CA C 57.844 0.400 1 882 97 97 LYS CB C 34.177 0.400 1 883 97 97 LYS CG C 24.802 0.400 1 884 97 97 LYS CD C 29.168 0.400 1 885 97 97 LYS CE C 42.248 0.400 1 886 97 97 LYS N N 127.794 0.400 1 stop_ save_