data_34481 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the S0_2.126 designed protein ; _BMRB_accession_number 34481 _BMRB_flat_file_name bmr34481.str _Entry_type original _Submission_date 2020-01-23 _Accession_date 2020-01-23 _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 Abriata L. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 281 "13C chemical shifts" 207 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-15 update BMRB 'update entry citation' 2020-04-13 original author 'original release' stop_ _Original_release_date 2020-04-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; De novo protein design enables precise induction of RSV neutralizing antibodies ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32409444 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sesterhenn Fabian . . 2 Yang Che . . 3 Bonet Jaume . . 4 Cramer Johannes T. . 5 Wen Xiaolin . . 6 Wang Yimeng . . 7 Chiang Chi-I I. . 8 Abriata Luciano A. . 9 Kucharska Iga . . 10 Castoro Giacomo . . 11 Vollers Sabrina S. . 12 Galloux Marie . . 13 Dheilly Elie . . 14 Rosset Stephane . . 15 Corthesy Patricia . . 16 Georgeon Sandrine . . 17 Villard Melanie . . 18 Richard Charles-Adrien A. . 19 Descamps Delphyne . . 20 Delgado Teresa . . 21 Oricchio Elisa . . 22 Rameix-Welti Marie-Anne A. . 23 Mas Vicente . . 24 Ervin Sean . . 25 Eleouet Jean-Francois F. . 26 Riffault Sabine . . 27 Bates John T. . 28 Julien Jean-Philippe P. . 29 Li Yuxing . . 30 Jardetzky Theodore . . 31 Krey Thomas . . 32 Correia Bruno E. . stop_ _Journal_abbreviation Science _Journal_name_full 'Science (New York, N.Y.)' _Journal_volume 368 _Journal_issue 6492 _Journal_ISSN 1095-9203 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein S0_2.126' _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 8209.471 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; ASPCDKQKNYIDKQLLPIVN KAGCSRPEEVEERIRRALKK MGDTSCFDEILKGLKEIKCG GSWLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 PRO 4 CYS 5 ASP 6 LYS 7 GLN 8 LYS 9 ASN 10 TYR 11 ILE 12 ASP 13 LYS 14 GLN 15 LEU 16 LEU 17 PRO 18 ILE 19 VAL 20 ASN 21 LYS 22 ALA 23 GLY 24 CYS 25 SER 26 ARG 27 PRO 28 GLU 29 GLU 30 VAL 31 GLU 32 GLU 33 ARG 34 ILE 35 ARG 36 ARG 37 ALA 38 LEU 39 LYS 40 LYS 41 MET 42 GLY 43 ASP 44 THR 45 SER 46 CYS 47 PHE 48 ASP 49 GLU 50 ILE 51 LEU 52 LYS 53 GLY 54 LEU 55 LYS 56 GLU 57 ILE 58 LYS 59 CYS 60 GLY 61 GLY 62 SER 63 TRP 64 LEU 65 GLU 66 HIS 67 HIS 68 HIS 69 HIS 70 HIS 71 HIS 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '500 uM protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM 'natural anundance' 'sodium phosphate' 20 mM 'natural anundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM '[U-99% 15N]' 'sodium phosphate' 20 mM 'natural anundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 400 uM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural anundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '500 uM protein 3hb_126543, 20 mM sodium phosphate, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM 'natural anundance' 'sodium phosphate' 20 mM 'natural anundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _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_3 _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'T. Herrmann' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _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 'AVANCE II' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 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' 20 . mM pH 7 . 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 HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CO)CA' '2D 1H-13C HSQC aliphatic' '3D HNHA' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '2D 1H-15N HSQC' '3D HN(CA)CO' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_1 $sample_4 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 3 3 PRO HA H 4.442 0.020 . 2 3 3 PRO HB2 H 2.322 0.020 . 3 3 3 PRO HB3 H 2.322 0.020 . 4 3 3 PRO HG2 H 2.010 0.020 . 5 3 3 PRO HG3 H 2.010 0.020 . 6 3 3 PRO HD2 H 3.832 0.020 . 7 3 3 PRO HD3 H 3.832 0.020 . 8 3 3 PRO C C 175.308 0.3 . 9 3 3 PRO CA C 61.614 0.3 . 10 3 3 PRO CB C 29.118 0.3 . 11 3 3 PRO CG C 24.524 0.3 . 12 3 3 PRO CD C 47.937 0.3 . 13 4 4 CYS H H 8.397 0.020 . 14 4 4 CYS HA H 4.683 0.020 . 15 4 4 CYS HB2 H 2.976 0.020 . 16 4 4 CYS HB3 H 2.775 0.020 . 17 4 4 CYS C C 173.020 0.3 . 18 4 4 CYS CA C 52.696 0.3 . 19 4 4 CYS CB C 36.465 0.3 . 20 4 4 CYS N N 115.167 0.3 . 21 5 5 ASP H H 7.866 0.020 . 22 5 5 ASP HA H 4.229 0.020 . 23 5 5 ASP HB2 H 2.647 0.020 . 24 5 5 ASP HB3 H 2.647 0.020 . 25 5 5 ASP C C 175.466 0.3 . 26 5 5 ASP CA C 55.222 0.3 . 27 5 5 ASP CB C 37.661 0.3 . 28 5 5 ASP N N 122.004 0.3 . 29 6 6 LYS H H 8.293 0.020 . 30 6 6 LYS HA H 4.020 0.020 . 31 6 6 LYS HB2 H 1.762 0.020 . 32 6 6 LYS HB3 H 1.762 0.020 . 33 6 6 LYS C C 176.505 0.3 . 34 6 6 LYS CA C 56.472 0.3 . 35 6 6 LYS CB C 29.374 0.3 . 36 6 6 LYS N N 119.795 0.3 . 37 7 7 GLN H H 8.376 0.020 . 38 7 7 GLN HA H 4.031 0.020 . 39 7 7 GLN HB2 H 1.987 0.020 . 40 7 7 GLN HB3 H 1.987 0.020 . 41 7 7 GLN HG2 H 2.350 0.020 . 42 7 7 GLN HG3 H 2.350 0.020 . 43 7 7 GLN C C 174.756 0.3 . 44 7 7 GLN CA C 56.439 0.3 . 45 7 7 GLN CB C 25.188 0.3 . 46 7 7 GLN CG C 31.483 0.3 . 47 7 7 GLN N N 120.114 0.3 . 48 7 7 GLN NE2 N 111.373 0.3 . 49 8 8 LYS H H 8.303 0.020 . 50 8 8 LYS HA H 3.696 0.020 . 51 8 8 LYS HB2 H 1.807 0.020 . 52 8 8 LYS HB3 H 1.807 0.020 . 53 8 8 LYS HG2 H 1.333 0.020 . 54 8 8 LYS HG3 H 1.333 0.020 . 55 8 8 LYS C C 175.150 0.3 . 56 8 8 LYS CA C 57.327 0.3 . 57 8 8 LYS CB C 29.459 0.3 . 58 8 8 LYS N N 120.016 0.3 . 59 9 9 ASN H H 8.041 0.020 . 60 9 9 ASN HA H 4.375 0.020 . 61 9 9 ASN HB2 H 2.771 0.020 . 62 9 9 ASN HB3 H 2.771 0.020 . 63 9 9 ASN C C 174.112 0.3 . 64 9 9 ASN CA C 53.636 0.3 . 65 9 9 ASN CB C 35.610 0.3 . 66 9 9 ASN N N 116.671 0.3 . 67 9 9 ASN ND2 N 112.780 0.3 . 68 10 10 TYR H H 7.768 0.020 . 69 10 10 TYR HA H 4.120 0.020 . 70 10 10 TYR HB2 H 3.062 0.020 . 71 10 10 TYR HB3 H 3.062 0.020 . 72 10 10 TYR C C 174.927 0.3 . 73 10 10 TYR CA C 58.346 0.3 . 74 10 10 TYR CB C 35.267 0.3 . 75 10 10 TYR N N 119.960 0.3 . 76 13 13 LYS C C 175.598 0.3 . 77 13 13 LYS CA C 55.174 0.3 . 78 13 13 LYS CB C 30.143 0.3 . 79 14 14 GLN H H 7.860 0.020 . 80 14 14 GLN HA H 4.145 0.020 . 81 14 14 GLN HB2 H 1.602 0.020 . 82 14 14 GLN HB3 H 1.602 0.020 . 83 14 14 GLN HG2 H 1.986 0.020 . 84 14 14 GLN HG3 H 1.901 0.020 . 85 14 14 GLN C C 174.204 0.3 . 86 14 14 GLN CA C 53.636 0.3 . 87 14 14 GLN CB C 26.213 0.3 . 88 14 14 GLN CG C 32.829 0.3 . 89 14 14 GLN N N 115.145 0.3 . 90 14 14 GLN NE2 N 110.194 0.3 . 91 15 15 LEU H H 7.748 0.020 . 92 15 15 LEU HA H 4.263 0.020 . 93 15 15 LEU HB2 H 1.563 0.020 . 94 15 15 LEU HB3 H 1.563 0.020 . 95 15 15 LEU HD1 H 0.743 0.020 . 96 15 15 LEU C C 174.730 0.3 . 97 15 15 LEU CA C 53.184 0.3 . 98 15 15 LEU CB C 40.178 0.3 . 99 15 15 LEU CG C 25.200 0.3 . 100 15 15 LEU CD1 C 22.057 0.3 . 101 15 15 LEU N N 118.116 0.3 . 102 16 16 LEU H H 8.037 0.020 . 103 16 16 LEU HA H 4.101 0.020 . 104 16 16 LEU HB2 H 1.739 0.020 . 105 16 16 LEU HB3 H 1.739 0.020 . 106 16 16 LEU HD1 H 0.725 0.020 . 107 16 16 LEU HD2 H 0.725 0.020 . 108 16 16 LEU C C 172.836 0.3 . 109 16 16 LEU CA C 55.946 0.3 . 110 16 16 LEU N N 120.607 0.3 . 111 17 17 PRO HA H 4.288 0.020 . 112 17 17 PRO HB2 H 2.264 0.020 . 113 17 17 PRO HB3 H 2.264 0.020 . 114 17 17 PRO HG2 H 1.822 0.020 . 115 17 17 PRO HG3 H 1.822 0.020 . 116 17 17 PRO HD2 H 3.707 0.020 . 117 17 17 PRO HD3 H 3.707 0.020 . 118 17 17 PRO C C 175.479 0.3 . 119 17 17 PRO CA C 62.692 0.3 . 120 17 17 PRO CB C 28.833 0.3 . 121 17 17 PRO CG C 25.112 0.3 . 122 17 17 PRO CD C 47.579 0.3 . 123 19 19 VAL H H 8.166 0.020 . 124 19 19 VAL HA H 3.495 0.020 . 125 19 19 VAL HB H 2.071 0.020 . 126 19 19 VAL HG1 H 0.726 0.020 . 127 19 19 VAL HG2 H 0.726 0.020 . 128 19 19 VAL C C 174.809 0.3 . 129 19 19 VAL CA C 60.089 0.3 . 130 19 19 VAL CB C 33.475 0.3 . 131 19 19 VAL N N 119.905 0.3 . 132 20 20 ASN H H 8.461 0.020 . 133 20 20 ASN HA H 4.218 0.020 . 134 20 20 ASN HB2 H 2.673 0.020 . 135 20 20 ASN HB3 H 2.493 0.020 . 136 20 20 ASN C C 175.571 0.3 . 137 20 20 ASN CA C 54.795 0.3 . 138 20 20 ASN CB C 38.088 0.3 . 139 20 20 ASN N N 120.397 0.3 . 140 21 21 LYS H H 7.669 0.020 . 141 21 21 LYS HA H 4.044 0.020 . 142 21 21 LYS HB2 H 1.779 0.020 . 143 21 21 LYS HB3 H 1.779 0.020 . 144 21 21 LYS HG2 H 1.424 0.020 . 145 21 21 LYS HG3 H 1.424 0.020 . 146 21 21 LYS CA C 55.222 0.3 . 147 21 21 LYS CB C 29.887 0.3 . 148 21 21 LYS N N 115.376 0.3 . 149 22 22 ALA H H 8.029 0.020 . 150 22 22 ALA HA H 4.191 0.020 . 151 22 22 ALA HB H 1.306 0.020 . 152 22 22 ALA C C 175.703 0.3 . 153 22 22 ALA CA C 50.389 0.3 . 154 22 22 ALA CB C 16.218 0.3 . 155 22 22 ALA N N 121.759 0.3 . 156 23 23 GLY H H 7.967 0.020 . 157 23 23 GLY HA2 H 3.944 0.020 . 158 23 23 GLY HA3 H 3.738 0.020 . 159 23 23 GLY C C 170.942 0.3 . 160 23 23 GLY CA C 42.563 0.3 . 161 23 23 GLY N N 106.939 0.3 . 162 24 24 CYS H H 8.250 0.020 . 163 24 24 CYS HA H 4.865 0.020 . 164 24 24 CYS HB2 H 3.170 0.020 . 165 24 24 CYS HB3 H 2.941 0.020 . 166 24 24 CYS C C 171.942 0.3 . 167 24 24 CYS CA C 53.052 0.3 . 168 24 24 CYS CB C 39.604 0.3 . 169 24 24 CYS N N 116.837 0.3 . 170 25 25 SER H H 8.391 0.020 . 171 25 25 SER CA C 56.439 0.3 . 172 25 25 SER CB C 61.325 0.3 . 173 25 25 SER N N 116.891 0.3 . 174 26 26 ARG H H 8.204 0.020 . 175 26 26 ARG HB2 H 1.869 0.020 . 176 26 26 ARG HB3 H 1.869 0.020 . 177 26 26 ARG HG2 H 1.602 0.020 . 178 26 26 ARG HG3 H 1.602 0.020 . 179 26 26 ARG HD2 H 3.111 0.020 . 180 26 26 ARG HD3 H 3.111 0.020 . 181 26 26 ARG C C 171.955 0.3 . 182 26 26 ARG CA C 51.244 0.3 . 183 26 26 ARG CB C 27.324 0.3 . 184 26 26 ARG N N 121.574 0.3 . 185 27 27 PRO HA H 3.987 0.020 . 186 27 27 PRO HB2 H 2.286 0.020 . 187 27 27 PRO HB3 H 2.286 0.020 . 188 27 27 PRO HG2 H 1.931 0.020 . 189 27 27 PRO HG3 H 1.931 0.020 . 190 27 27 PRO HD2 H 3.603 0.020 . 191 27 27 PRO HD3 H 3.603 0.020 . 192 27 27 PRO C C 175.545 0.3 . 193 27 27 PRO CA C 62.777 0.3 . 194 27 27 PRO CB C 28.605 0.3 . 195 27 27 PRO CG C 24.793 0.3 . 196 27 27 PRO CD C 47.781 0.3 . 197 28 28 GLU H H 9.504 0.020 . 198 28 28 GLU HA H 3.992 0.020 . 199 28 28 GLU HB2 H 1.930 0.020 . 200 28 28 GLU HB3 H 1.930 0.020 . 201 28 28 GLU HG2 H 2.222 0.020 . 202 28 28 GLU HG3 H 2.222 0.020 . 203 28 28 GLU C C 176.163 0.3 . 204 28 28 GLU CA C 56.712 0.3 . 205 28 28 GLU CB C 25.359 0.3 . 206 28 28 GLU N N 117.824 0.3 . 207 29 29 GLU H H 7.606 0.020 . 208 29 29 GLU HA H 4.103 0.020 . 209 29 29 GLU HB2 H 2.149 0.020 . 210 29 29 GLU HB3 H 2.149 0.020 . 211 29 29 GLU CA C 56.203 0.3 . 212 29 29 GLU CB C 27.067 0.3 . 213 29 29 GLU CG C 33.763 0.3 . 214 29 29 GLU N N 119.995 0.3 . 215 30 30 VAL H H 7.467 0.020 . 216 30 30 VAL HA H 3.419 0.020 . 217 30 30 VAL HB H 2.099 0.020 . 218 30 30 VAL HG2 H 0.894 0.020 . 219 30 30 VAL C C 174.743 0.3 . 220 30 30 VAL CA C 63.885 0.3 . 221 30 30 VAL CB C 28.947 0.3 . 222 30 30 VAL CG2 C 19.058 0.3 . 223 30 30 VAL N N 119.735 0.3 . 224 31 31 GLU H H 8.204 0.020 . 225 31 31 GLU HA H 3.720 0.020 . 226 31 31 GLU HG2 H 2.081 0.020 . 227 31 31 GLU HG3 H 2.081 0.020 . 228 31 31 GLU C C 175.545 0.3 . 229 31 31 GLU CA C 57.993 0.3 . 230 31 31 GLU CB C 26.640 0.3 . 231 31 31 GLU CG C 33.928 0.3 . 232 31 31 GLU N N 118.500 0.3 . 233 32 32 GLU H H 7.743 0.020 . 234 32 32 GLU HA H 4.048 0.020 . 235 32 32 GLU HB2 H 2.141 0.020 . 236 32 32 GLU HB3 H 2.007 0.020 . 237 32 32 GLU C C 176.045 0.3 . 238 32 32 GLU CA C 56.406 0.3 . 239 32 32 GLU N N 117.819 0.3 . 240 33 33 ARG H H 7.893 0.020 . 241 33 33 ARG HA H 3.906 0.020 . 242 33 33 ARG HB2 H 1.904 0.020 . 243 33 33 ARG HB3 H 1.904 0.020 . 244 33 33 ARG C C 177.307 0.3 . 245 33 33 ARG CA C 56.541 0.3 . 246 33 33 ARG CB C 26.982 0.3 . 247 33 33 ARG N N 118.686 0.3 . 248 34 34 ILE H H 8.298 0.020 . 249 34 34 ILE HA H 3.547 0.020 . 250 34 34 ILE HB H 2.005 0.020 . 251 34 34 ILE HG12 H 1.636 0.020 . 252 34 34 ILE HG2 H 0.793 0.020 . 253 34 34 ILE C C 174.480 0.3 . 254 34 34 ILE CA C 62.905 0.3 . 255 34 34 ILE CB C 35.012 0.3 . 256 34 34 ILE CG1 C 25.993 0.3 . 257 34 34 ILE CG2 C 14.674 0.3 . 258 34 34 ILE CD1 C 11.517 0.3 . 259 34 34 ILE N N 120.249 0.3 . 260 35 35 ARG H H 8.524 0.020 . 261 35 35 ARG HA H 3.647 0.020 . 262 35 35 ARG HB2 H 1.762 0.020 . 263 35 35 ARG HB3 H 1.762 0.020 . 264 35 35 ARG HG2 H 1.367 0.020 . 265 35 35 ARG HG3 H 1.367 0.020 . 266 35 35 ARG C C 176.321 0.3 . 267 35 35 ARG CA C 58.164 0.3 . 268 35 35 ARG CB C 27.238 0.3 . 269 35 35 ARG N N 120.200 0.3 . 270 36 36 ARG H H 8.259 0.020 . 271 36 36 ARG HA H 3.851 0.020 . 272 36 36 ARG HB2 H 1.789 0.020 . 273 36 36 ARG HB3 H 1.789 0.020 . 274 36 36 ARG HG2 H 1.518 0.020 . 275 36 36 ARG HG3 H 1.518 0.020 . 276 36 36 ARG C C 176.255 0.3 . 277 36 36 ARG CA C 56.866 0.3 . 278 36 36 ARG N N 117.265 0.3 . 279 37 37 ALA H H 7.752 0.020 . 280 37 37 ALA HA H 4.105 0.020 . 281 37 37 ALA HB H 1.420 0.020 . 282 37 37 ALA C C 177.846 0.3 . 283 37 37 ALA CA C 52.098 0.3 . 284 37 37 ALA CB C 15.534 0.3 . 285 37 37 ALA N N 122.037 0.3 . 286 38 38 LEU H H 8.382 0.020 . 287 38 38 LEU HA H 4.022 0.020 . 288 38 38 LEU HB2 H 1.762 0.020 . 289 38 38 LEU HB3 H 1.762 0.020 . 290 38 38 LEU HG H 1.625 0.020 . 291 38 38 LEU HD1 H 0.754 0.020 . 292 38 38 LEU HD2 H 0.754 0.020 . 293 38 38 LEU C C 176.531 0.3 . 294 38 38 LEU CA C 54.696 0.3 . 295 38 38 LEU CB C 38.173 0.3 . 296 38 38 LEU N N 117.967 0.3 . 297 39 39 LYS H H 8.066 0.020 . 298 39 39 LYS HA H 3.865 0.020 . 299 39 39 LYS HB2 H 1.808 0.020 . 300 39 39 LYS HB3 H 1.808 0.020 . 301 39 39 LYS C C 176.886 0.3 . 302 39 39 LYS CA C 56.538 0.3 . 303 39 39 LYS CB C 29.288 0.3 . 304 39 39 LYS N N 119.762 0.3 . 305 40 40 LYS H H 7.604 0.020 . 306 40 40 LYS HA H 4.019 0.020 . 307 40 40 LYS HB2 H 1.860 0.020 . 308 40 40 LYS HB3 H 1.860 0.020 . 309 40 40 LYS HG2 H 1.430 0.020 . 310 40 40 LYS HG3 H 1.430 0.020 . 311 40 40 LYS C C 175.216 0.3 . 312 40 40 LYS CA C 55.748 0.3 . 313 40 40 LYS N N 118.793 0.3 . 314 41 41 MET H H 7.516 0.020 . 315 41 41 MET HA H 4.177 0.020 . 316 41 41 MET HB2 H 2.044 0.020 . 317 41 41 MET HB3 H 2.044 0.020 . 318 41 41 MET HG2 H 2.375 0.020 . 319 41 41 MET HG3 H 2.375 0.020 . 320 41 41 MET C C 173.954 0.3 . 321 41 41 MET CA C 53.841 0.3 . 322 41 41 MET CB C 30.741 0.3 . 323 41 41 MET N N 116.432 0.3 . 324 42 42 GLY H H 7.756 0.020 . 325 42 42 GLY HA2 H 4.067 0.020 . 326 42 42 GLY HA3 H 3.670 0.020 . 327 42 42 GLY C C 170.732 0.3 . 328 42 42 GLY CA C 42.957 0.3 . 329 42 42 GLY N N 107.106 0.3 . 330 43 43 ASP H H 7.667 0.020 . 331 43 43 ASP HA H 4.675 0.020 . 332 43 43 ASP HB2 H 2.576 0.020 . 333 43 43 ASP HB3 H 2.576 0.020 . 334 43 43 ASP C C 173.507 0.3 . 335 43 43 ASP CA C 51.309 0.3 . 336 43 43 ASP CB C 39.796 0.3 . 337 43 43 ASP N N 118.977 0.3 . 338 44 44 THR HB H 4.436 0.020 . 339 44 44 THR HG2 H 1.080 0.020 . 340 44 44 THR C C 173.612 0.3 . 341 44 44 THR CA C 59.267 0.3 . 342 44 44 THR CB C 66.017 0.3 . 343 44 44 THR CG2 C 18.427 0.3 . 344 45 45 SER H H 8.634 0.020 . 345 45 45 SER CA C 59.004 0.3 . 346 45 45 SER CB C 60.129 0.3 . 347 45 45 SER N N 119.989 0.3 . 348 46 46 CYS H H 8.839 0.020 . 349 46 46 CYS HA H 4.741 0.020 . 350 46 46 CYS HB2 H 2.929 0.020 . 351 46 46 CYS HB3 H 2.929 0.020 . 352 46 46 CYS C C 171.784 0.3 . 353 46 46 CYS CA C 53.973 0.3 . 354 46 46 CYS CB C 37.746 0.3 . 355 46 46 CYS N N 118.269 0.3 . 356 47 47 PHE H H 7.912 0.020 . 357 47 47 PHE HB2 H 3.751 0.020 . 358 47 47 PHE HB3 H 3.061 0.020 . 359 47 47 PHE C C 172.652 0.3 . 360 47 47 PHE CA C 59.924 0.3 . 361 47 47 PHE CB C 36.550 0.3 . 362 47 47 PHE N N 121.182 0.3 . 363 48 48 ASP H H 8.507 0.020 . 364 48 48 ASP HA H 4.013 0.020 . 365 48 48 ASP HB2 H 2.577 0.020 . 366 48 48 ASP HB3 H 2.577 0.020 . 367 48 48 ASP C C 176.005 0.3 . 368 48 48 ASP CA C 55.259 0.3 . 369 48 48 ASP CB C 37.661 0.3 . 370 48 48 ASP N N 117.587 0.3 . 371 49 49 GLU H H 8.181 0.020 . 372 49 49 GLU HA H 3.839 0.020 . 373 49 49 GLU HB2 H 1.969 0.020 . 374 49 49 GLU HB3 H 1.969 0.020 . 375 49 49 GLU HG2 H 2.087 0.020 . 376 49 49 GLU HG3 H 2.087 0.020 . 377 49 49 GLU C C 176.794 0.3 . 378 49 49 GLU CA C 56.472 0.3 . 379 49 49 GLU CB C 26.633 0.3 . 380 49 49 GLU CG C 33.201 0.3 . 381 49 49 GLU N N 119.770 0.3 . 382 50 50 ILE H H 8.043 0.020 . 383 50 50 ILE HA H 3.587 0.020 . 384 50 50 ILE HB H 1.703 0.020 . 385 50 50 ILE HG12 H 1.536 0.020 . 386 50 50 ILE HG2 H 0.701 0.020 . 387 50 50 ILE C C 175.545 0.3 . 388 50 50 ILE CA C 61.569 0.3 . 389 50 50 ILE CB C 34.529 0.3 . 390 50 50 ILE CG1 C 26.595 0.3 . 391 50 50 ILE CG2 C 14.107 0.3 . 392 50 50 ILE CD1 C 11.013 0.3 . 393 50 50 ILE N N 120.493 0.3 . 394 51 51 LEU H H 8.204 0.020 . 395 51 51 LEU HA H 3.662 0.020 . 396 51 51 LEU HB2 H 1.361 0.020 . 397 51 51 LEU HB3 H 1.361 0.020 . 398 51 51 LEU HG H 1.124 0.020 . 399 51 51 LEU HD1 H 0.627 0.020 . 400 51 51 LEU C C 176.479 0.3 . 401 51 51 LEU CA C 55.025 0.3 . 402 51 51 LEU CB C 38.188 0.3 . 403 51 51 LEU CG C 24.073 0.3 . 404 51 51 LEU CD1 C 21.018 0.3 . 405 51 51 LEU N N 120.791 0.3 . 406 52 52 LYS H H 7.695 0.020 . 407 52 52 LYS HA H 3.802 0.020 . 408 52 52 LYS HD2 H 1.705 0.020 . 409 52 52 LYS HD3 H 1.705 0.020 . 410 52 52 LYS C C 175.966 0.3 . 411 52 52 LYS CA C 56.505 0.3 . 412 52 52 LYS CB C 29.545 0.3 . 413 52 52 LYS N N 117.620 0.3 . 414 53 53 GLY H H 7.509 0.020 . 415 53 53 GLY HA2 H 3.950 0.020 . 416 53 53 GLY HA3 H 3.690 0.020 . 417 53 53 GLY C C 172.796 0.3 . 418 53 53 GLY CA C 43.352 0.3 . 419 53 53 GLY N N 104.943 0.3 . 420 54 54 LEU H H 7.530 0.020 . 421 54 54 LEU HA H 4.114 0.020 . 422 54 54 LEU HB2 H 1.650 0.020 . 423 54 54 LEU HB3 H 1.650 0.020 . 424 54 54 LEU HG H 1.420 0.020 . 425 54 54 LEU C C 175.282 0.3 . 426 54 54 LEU CA C 53.480 0.3 . 427 54 54 LEU CB C 39.223 0.3 . 428 54 54 LEU CG C 23.693 0.3 . 429 54 54 LEU CD1 C 20.644 0.3 . 430 54 54 LEU N N 121.554 0.3 . 431 55 55 LYS H H 7.895 0.020 . 432 55 55 LYS HA H 3.821 0.020 . 433 55 55 LYS HD2 H 1.688 0.020 . 434 55 55 LYS HD3 H 1.688 0.020 . 435 55 55 LYS C C 174.690 0.3 . 436 55 55 LYS CA C 55.518 0.3 . 437 55 55 LYS CB C 29.630 0.3 . 438 55 55 LYS N N 119.321 0.3 . 439 56 56 GLU H H 7.866 0.020 . 440 56 56 GLU HA H 4.024 0.020 . 441 56 56 GLU HB2 H 1.911 0.020 . 442 56 56 GLU HB3 H 1.911 0.020 . 443 56 56 GLU HG2 H 2.149 0.020 . 444 56 56 GLU HG3 H 2.149 0.020 . 445 56 56 GLU C C 174.046 0.3 . 446 56 56 GLU CA C 54.561 0.3 . 447 56 56 GLU CB C 27.160 0.3 . 448 56 56 GLU CG C 33.175 0.3 . 449 56 56 GLU N N 117.488 0.3 . 450 57 57 ILE H H 7.671 0.020 . 451 57 57 ILE HA H 4.013 0.020 . 452 57 57 ILE HB H 1.789 0.020 . 453 57 57 ILE HG12 H 1.391 0.020 . 454 57 57 ILE HG13 H 1.092 0.020 . 455 57 57 ILE HG2 H 0.739 0.020 . 456 57 57 ILE HD1 H 0.685 0.020 . 457 57 57 ILE C C 173.362 0.3 . 458 57 57 ILE CA C 58.748 0.3 . 459 57 57 ILE CB C 35.439 0.3 . 460 57 57 ILE CG1 C 24.502 0.3 . 461 57 57 ILE CG2 C 14.552 0.3 . 462 57 57 ILE CD1 C 10.245 0.3 . 463 57 57 ILE N N 119.624 0.3 . 464 58 58 LYS H H 8.119 0.020 . 465 58 58 LYS HA H 4.195 0.020 . 466 58 58 LYS HB2 H 1.650 0.020 . 467 58 58 LYS HB3 H 1.650 0.020 . 468 58 58 LYS HG2 H 1.239 0.020 . 469 58 58 LYS HG3 H 1.239 0.020 . 470 58 58 LYS C C 173.888 0.3 . 471 58 58 LYS CA C 53.123 0.3 . 472 58 58 LYS CB C 30.057 0.3 . 473 58 58 LYS N N 123.329 0.3 . 474 59 59 CYS C C 172.428 0.3 . 475 59 59 CYS CA C 52.296 0.3 . 476 59 59 CYS CB C 38.686 0.3 . 477 60 60 GLY H H 8.363 0.020 . 478 60 60 GLY HA2 H 3.896 0.020 . 479 60 60 GLY HA3 H 3.896 0.020 . 480 60 60 GLY C C 171.784 0.3 . 481 60 60 GLY CA C 43.089 0.3 . 482 60 60 GLY N N 111.034 0.3 . 483 61 61 GLY H H 8.186 0.020 . 484 61 61 GLY HA2 H 3.814 0.020 . 485 61 61 GLY HA3 H 3.814 0.020 . 486 61 61 GLY CA C 42.628 0.3 . 487 61 61 GLY N N 108.093 0.3 . 488 62 62 SER C C 171.731 0.3 . 489 62 62 SER CA C 55.748 0.3 . 490 62 62 SER CB C 60.911 0.3 . 491 63 63 TRP H H 8.054 0.020 . 492 63 63 TRP HA H 4.574 0.020 . 493 63 63 TRP HB2 H 3.188 0.020 . 494 63 63 TRP HB3 H 3.100 0.020 . 495 63 63 TRP HE1 H 10.132 0.020 . 496 63 63 TRP C C 173.664 0.3 . 497 63 63 TRP CA C 55.058 0.3 . 498 63 63 TRP CB C 26.640 0.3 . 499 63 63 TRP N N 122.584 0.3 . 500 63 63 TRP NE1 N 129.540 0.3 . 501 64 64 LEU H H 7.834 0.020 . 502 64 64 LEU HA H 4.047 0.020 . 503 64 64 LEU HB2 H 1.344 0.020 . 504 64 64 LEU HB3 H 1.344 0.020 . 505 64 64 LEU C C 174.427 0.3 . 506 64 64 LEU CA C 52.690 0.3 . 507 64 64 LEU CB C 39.455 0.3 . 508 64 64 LEU N N 122.053 0.3 . 509 65 65 GLU H H 7.980 0.020 . 510 65 65 GLU HA H 4.012 0.020 . 511 65 65 GLU HB2 H 1.769 0.020 . 512 65 65 GLU HB3 H 1.769 0.020 . 513 65 65 GLU HG2 H 2.047 0.020 . 514 65 65 GLU HG3 H 2.047 0.020 . 515 65 65 GLU C C 173.625 0.3 . 516 65 65 GLU CA C 54.071 0.3 . 517 65 65 GLU CB C 27.324 0.3 . 518 65 65 GLU CG C 32.915 0.3 . 519 65 65 GLU N N 120.212 0.3 . 520 66 66 HIS H H 8.036 0.020 . 521 66 66 HIS HB2 H 2.900 0.020 . 522 66 66 HIS HB3 H 2.900 0.020 . 523 66 66 HIS C C 172.349 0.3 . 524 66 66 HIS CA C 53.480 0.3 . 525 66 66 HIS N N 119.009 0.3 . 526 68 68 HIS H H 7.813 0.020 . 527 68 68 HIS HA H 3.772 0.020 . 528 68 68 HIS HB2 H 2.019 0.020 . 529 68 68 HIS HB3 H 2.019 0.020 . 530 68 68 HIS C C 174.125 0.3 . 531 68 68 HIS CA C 61.601 0.3 . 532 68 68 HIS CB C 29.203 0.3 . 533 68 68 HIS N N 120.020 0.3 . 534 69 69 HIS H H 8.295 0.020 . 535 69 69 HIS HA H 4.577 0.020 . 536 69 69 HIS HB2 H 2.725 0.020 . 537 69 69 HIS HB3 H 2.725 0.020 . 538 69 69 HIS C C 173.401 0.3 . 539 69 69 HIS CA C 51.276 0.3 . 540 69 69 HIS CB C 35.781 0.3 . 541 69 69 HIS N N 118.877 0.3 . 542 71 71 HIS H H 7.985 0.020 . 543 71 71 HIS HA H 4.301 0.020 . 544 71 71 HIS HB2 H 3.058 0.020 . 545 71 71 HIS HB3 H 2.934 0.020 . 546 71 71 HIS C C 176.588 0.3 . 547 71 71 HIS CA C 54.657 0.3 . 548 71 71 HIS CB C 28.434 0.3 . 549 71 71 HIS N N 125.368 0.3 . stop_ save_