data_19838 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; H, N, Calpha and Cbeta assignments of oxidized Escherichia coli DsbA at pH 6.8 ; _BMRB_accession_number 19838 _BMRB_flat_file_name bmr19838.str _Entry_type original _Submission_date 2014-03-05 _Accession_date 2014-03-05 _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 Mohanty Biswaranjan . . 2 Williams Martin L. . 3 Scanlon Martin J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 177 "13C chemical shifts" 360 "15N chemical shifts" 177 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19839 'EcDsbA reduced' stop_ _Original_release_date 2014-03-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Application of fragment-based screening to the design of inhibitors of Escherichia coli DsbA. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25556635 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adams Luke A. . 2 Sharma Pooja . . 3 Mohanty Biswaranjan . . 4 Ilyichova Olga V. . 5 Mulcair Mark D. . 6 Williams Martin L. . 7 Gleeson Ellen C. . 8 Totsika Makrina . . 9 Doak Bradley C. . 10 Caria Sofia . . 11 Rimmer Kieran . . 12 Horne James . . 13 Shouldice Stephen R. . 14 Vazirani Mansha . . 15 Headey Stephen J. . 16 Plumb Brent R. . 17 Martin Jennifer L. . 18 Heras Begona . . 19 Simpson Jamie S. . 20 Scanlon Martin J. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 54 _Journal_issue 7 _Journal_ISSN 1521-3773 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2179 _Page_last 2184 _Year 2015 _Details . loop_ _Keyword EcDsbA FBDD Oxidoreductase 'solution NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name EcDsbA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EcDsbA $EcDsbA stop_ _System_molecular_weight 21132 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EcDsbA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EcDsbA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 189 _Mol_residue_sequence ; AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQEK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEKK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLN 3 TYR 4 GLU 5 ASP 6 GLY 7 LYS 8 GLN 9 TYR 10 THR 11 THR 12 LEU 13 GLU 14 LYS 15 PRO 16 VAL 17 ALA 18 GLY 19 ALA 20 PRO 21 GLN 22 VAL 23 LEU 24 GLU 25 PHE 26 PHE 27 SER 28 PHE 29 PHE 30 CYS 31 PRO 32 HIS 33 CYS 34 TYR 35 GLN 36 PHE 37 GLU 38 GLU 39 VAL 40 LEU 41 HIS 42 ILE 43 SER 44 ASP 45 ASN 46 VAL 47 LYS 48 LYS 49 LYS 50 LEU 51 PRO 52 GLU 53 GLY 54 VAL 55 LYS 56 MET 57 THR 58 LYS 59 TYR 60 HIS 61 VAL 62 ASN 63 PHE 64 MET 65 GLY 66 GLY 67 ASP 68 LEU 69 GLY 70 LYS 71 ASP 72 LEU 73 THR 74 GLN 75 ALA 76 TRP 77 ALA 78 VAL 79 ALA 80 MET 81 ALA 82 LEU 83 GLY 84 VAL 85 GLU 86 ASP 87 LYS 88 VAL 89 THR 90 VAL 91 PRO 92 LEU 93 PHE 94 GLU 95 GLY 96 VAL 97 GLN 98 LYS 99 THR 100 GLN 101 THR 102 ILE 103 ARG 104 SER 105 ALA 106 SER 107 ASP 108 ILE 109 ARG 110 ASP 111 VAL 112 PHE 113 ILE 114 ASN 115 ALA 116 GLY 117 ILE 118 LYS 119 GLY 120 GLU 121 GLU 122 TYR 123 ASP 124 ALA 125 ALA 126 TRP 127 ASN 128 SER 129 PHE 130 VAL 131 VAL 132 LYS 133 SER 134 LEU 135 VAL 136 ALA 137 GLN 138 GLN 139 GLU 140 LYS 141 ALA 142 ALA 143 ALA 144 ASP 145 VAL 146 GLN 147 LEU 148 ARG 149 GLY 150 VAL 151 PRO 152 ALA 153 MET 154 PHE 155 VAL 156 ASN 157 GLY 158 LYS 159 TYR 160 GLN 161 LEU 162 ASN 163 PRO 164 GLN 165 GLY 166 MET 167 ASP 168 THR 169 SER 170 ASN 171 MET 172 ASP 173 VAL 174 PHE 175 VAL 176 GLN 177 GLN 178 TYR 179 ALA 180 ASP 181 THR 182 VAL 183 LYS 184 TYR 185 LEU 186 SER 187 GLU 188 LYS 189 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 $EcDsbA 'E. coli' 562 Bacteria . Escherichia coli 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 $EcDsbA 'recombinant technology' . Escherichia coli BL21(DE3) pET28a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Protein Concentration 0.4mM; 50mM HEPES; 50mM NaCl; pH 6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EcDsbA 0.4 mM [U-13C,15N] HEPES 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus Keller and Kurt Wuthrich' . cara.nmr.ch stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'Computer Aided Resonance Assignment' save_ save_Topspin _Saveframe_category software _Name Topspin _Version 3.0 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task processing stop_ _Details . save_ save_UNIO-MATCH _Saveframe_category software _Name UNIO-MATCH _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . http://perso.ens-lyon.fr/torsten.herrmann/Herrmann/Welcome.html stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 50 . mM pH 6.8 . pH pressure ambient . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA $Topspin $UNIO-MATCH stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name EcDsbA _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 2 2 GLN CA C 55.179 0.35 1 2 2 2 GLN CB C 29.622 0.35 1 3 3 3 TYR H H 7.551 0.02 1 4 3 3 TYR CA C 57.197 0.35 1 5 3 3 TYR CB C 40.168 0.35 1 6 3 3 TYR N N 121.154 0.35 1 7 4 4 GLU H H 8.844 0.02 1 8 4 4 GLU CA C 55.330 0.35 1 9 4 4 GLU CB C 33.762 0.35 1 10 4 4 GLU N N 123.900 0.35 1 11 5 5 ASP H H 8.380 0.02 1 12 5 5 ASP CA C 55.518 0.35 1 13 5 5 ASP CB C 41.387 0.35 1 14 5 5 ASP N N 126.702 0.35 1 15 6 6 GLY H H 8.874 0.02 1 16 6 6 GLY CA C 45.247 0.35 1 17 6 6 GLY N N 117.646 0.35 1 18 7 7 LYS H H 8.024 0.02 1 19 7 7 LYS CA C 57.327 0.35 1 20 7 7 LYS CB C 32.120 0.35 1 21 7 7 LYS N N 122.840 0.35 1 22 8 8 GLN H H 8.387 0.02 1 23 8 8 GLN CA C 59.788 0.35 1 24 8 8 GLN CB C 27.539 0.35 1 25 8 8 GLN N N 116.650 0.35 1 26 9 9 TYR H H 7.440 0.02 1 27 9 9 TYR CA C 55.339 0.35 1 28 9 9 TYR CB C 41.295 0.35 1 29 9 9 TYR N N 112.867 0.35 1 30 10 10 THR H H 9.413 0.02 1 31 10 10 THR CA C 60.556 0.35 1 32 10 10 THR CB C 71.697 0.35 1 33 10 10 THR N N 113.212 0.35 1 34 11 11 THR H H 8.936 0.02 1 35 11 11 THR CA C 63.204 0.35 1 36 11 11 THR CB C 69.845 0.35 1 37 11 11 THR N N 122.377 0.35 1 38 12 12 LEU H H 8.602 0.02 1 39 12 12 LEU CA C 56.074 0.35 1 40 12 12 LEU CB C 41.862 0.35 1 41 12 12 LEU N N 130.177 0.35 1 42 13 13 GLU H H 8.546 0.02 1 43 13 13 GLU CA C 59.059 0.35 1 44 13 13 GLU CB C 30.075 0.35 1 45 13 13 GLU N N 124.016 0.35 1 46 14 14 LYS H H 7.734 0.02 1 47 14 14 LYS CA C 52.620 0.35 1 48 14 14 LYS CB C 33.151 0.35 1 49 14 14 LYS N N 118.624 0.35 1 50 15 15 PRO CA C 62.712 0.35 1 51 15 15 PRO CB C 32.815 0.35 1 52 16 16 VAL H H 8.912 0.02 1 53 16 16 VAL CA C 61.785 0.35 1 54 16 16 VAL CB C 32.814 0.35 1 55 16 16 VAL N N 124.195 0.35 1 56 17 17 ALA H H 8.475 0.02 1 57 17 17 ALA CA C 52.878 0.35 1 58 17 17 ALA CB C 18.912 0.35 1 59 17 17 ALA N N 133.017 0.35 1 60 18 18 GLY H H 8.662 0.02 1 61 18 18 GLY CA C 45.937 0.35 1 62 18 18 GLY N N 111.525 0.35 1 63 19 19 ALA H H 7.308 0.02 1 64 19 19 ALA CA C 50.729 0.35 1 65 19 19 ALA CB C 17.502 0.35 1 66 19 19 ALA N N 123.410 0.35 1 67 20 20 PRO CA C 62.646 0.35 1 68 20 20 PRO CB C 31.787 0.35 1 69 21 21 GLN H H 8.320 0.02 1 70 21 21 GLN CA C 60.476 0.35 1 71 21 21 GLN CB C 29.735 0.35 1 72 21 21 GLN N N 122.775 0.35 1 73 22 22 VAL H H 7.598 0.02 1 74 22 22 VAL CA C 63.023 0.35 1 75 22 22 VAL CB C 33.942 0.35 1 76 22 22 VAL N N 117.104 0.35 1 77 23 23 LEU H H 8.746 0.02 1 78 23 23 LEU CA C 53.143 0.35 1 79 23 23 LEU CB C 46.468 0.35 1 80 23 23 LEU N N 130.280 0.35 1 81 24 24 GLU H H 8.975 0.02 1 82 24 24 GLU CA C 54.088 0.35 1 83 24 24 GLU CB C 33.880 0.35 1 84 24 24 GLU N N 129.167 0.35 1 85 25 25 PHE H H 9.059 0.02 1 86 25 25 PHE CA C 56.539 0.35 1 87 25 25 PHE CB C 44.411 0.35 1 88 25 25 PHE N N 122.202 0.35 1 89 26 26 PHE H H 8.842 0.02 1 90 26 26 PHE CA C 55.213 0.35 1 91 26 26 PHE CB C 43.963 0.35 1 92 26 26 PHE N N 120.576 0.35 1 93 27 27 SER H H 6.436 0.02 1 94 27 27 SER CA C 55.047 0.35 1 95 27 27 SER CB C 64.883 0.35 1 96 27 27 SER N N 109.995 0.35 1 97 28 28 PHE H H 11.217 0.02 1 98 28 28 PHE CA C 63.131 0.35 1 99 28 28 PHE CB C 38.732 0.35 1 100 28 28 PHE N N 132.381 0.35 1 101 29 29 PHE H H 8.593 0.02 1 102 29 29 PHE CA C 59.494 0.35 1 103 29 29 PHE CB C 40.333 0.35 1 104 29 29 PHE N N 117.110 0.35 1 105 30 30 CYS H H 7.161 0.02 1 106 30 30 CYS CA C 52.615 0.35 1 107 30 30 CYS CB C 46.066 0.35 1 108 30 30 CYS N N 121.310 0.35 1 109 32 32 HIS CA C 58.940 0.35 1 110 32 32 HIS CB C 30.362 0.35 1 111 33 33 CYS H H 8.745 0.02 1 112 33 33 CYS CA C 63.485 0.35 1 113 33 33 CYS CB C 33.857 0.35 1 114 33 33 CYS N N 117.265 0.35 1 115 34 34 TYR H H 7.478 0.02 1 116 34 34 TYR CA C 59.872 0.35 1 117 34 34 TYR CB C 37.590 0.35 1 118 34 34 TYR N N 123.826 0.35 1 119 35 35 GLN H H 7.616 0.02 1 120 35 35 GLN CA C 59.153 0.35 1 121 35 35 GLN CB C 28.127 0.35 1 122 35 35 GLN N N 119.737 0.35 1 123 36 36 PHE H H 8.573 0.02 1 124 36 36 PHE CA C 60.782 0.35 1 125 36 36 PHE CB C 38.736 0.35 1 126 36 36 PHE N N 122.198 0.35 1 127 37 37 GLU H H 7.292 0.02 1 128 37 37 GLU CA C 58.043 0.35 1 129 37 37 GLU CB C 31.026 0.35 1 130 37 37 GLU N N 117.158 0.35 1 131 38 38 GLU H H 7.805 0.02 1 132 38 38 GLU CA C 56.484 0.35 1 133 38 38 GLU CB C 30.814 0.35 1 134 38 38 GLU N N 114.451 0.35 1 135 39 39 VAL H H 6.979 0.02 1 136 39 39 VAL CA C 64.346 0.35 1 137 39 39 VAL CB C 32.531 0.35 1 138 39 39 VAL N N 117.814 0.35 1 139 40 40 LEU H H 7.812 0.02 1 140 40 40 LEU CA C 55.485 0.35 1 141 40 40 LEU CB C 42.458 0.35 1 142 40 40 LEU N N 116.303 0.35 1 143 41 41 HIS H H 6.315 0.02 1 144 41 41 HIS CA C 55.903 0.35 1 145 41 41 HIS CB C 25.918 0.35 1 146 41 41 HIS N N 112.588 0.35 1 147 42 42 ILE H H 8.341 0.02 1 148 42 42 ILE CA C 64.588 0.35 1 149 42 42 ILE CB C 35.541 0.35 1 150 42 42 ILE N N 121.457 0.35 1 151 43 43 SER H H 8.108 0.02 1 152 43 43 SER CA C 63.234 0.35 1 153 43 43 SER CB C 61.537 0.35 1 154 43 43 SER N N 116.275 0.35 1 155 44 44 ASP H H 8.066 0.02 1 156 44 44 ASP CA C 57.586 0.35 1 157 44 44 ASP CB C 41.468 0.35 1 158 44 44 ASP N N 121.903 0.35 1 159 45 45 ASN H H 7.798 0.02 1 160 45 45 ASN CA C 57.812 0.35 1 161 45 45 ASN CB C 39.901 0.35 1 162 45 45 ASN N N 118.463 0.35 1 163 46 46 VAL H H 8.577 0.02 1 164 46 46 VAL CA C 67.140 0.35 1 165 46 46 VAL CB C 31.326 0.35 1 166 46 46 VAL N N 121.462 0.35 1 167 47 47 LYS H H 8.284 0.02 1 168 47 47 LYS CA C 60.481 0.35 1 169 47 47 LYS CB C 32.781 0.35 1 170 47 47 LYS N N 120.026 0.35 1 171 48 48 LYS H H 7.290 0.02 1 172 48 48 LYS CA C 58.665 0.35 1 173 48 48 LYS CB C 33.045 0.35 1 174 48 48 LYS N N 116.295 0.35 1 175 49 49 LYS H H 7.278 0.02 1 176 49 49 LYS CA C 55.756 0.35 1 177 49 49 LYS CB C 34.327 0.35 1 178 49 49 LYS N N 117.727 0.35 1 179 50 50 LEU H H 7.053 0.02 1 180 50 50 LEU CA C 53.528 0.35 1 181 50 50 LEU CB C 41.543 0.35 1 182 50 50 LEU N N 121.325 0.35 1 183 51 51 PRO CA C 62.509 0.35 1 184 51 51 PRO CB C 32.210 0.35 1 185 52 52 GLU H H 8.353 0.02 1 186 52 52 GLU CA C 58.320 0.35 1 187 52 52 GLU CB C 29.621 0.35 1 188 52 52 GLU N N 122.397 0.35 1 189 53 53 GLY H H 8.621 0.02 1 190 53 53 GLY CA C 45.297 0.35 1 191 53 53 GLY N N 112.783 0.35 1 192 54 54 VAL H H 7.419 0.02 1 193 54 54 VAL CA C 62.845 0.35 1 194 54 54 VAL CB C 31.902 0.35 1 195 54 54 VAL N N 122.864 0.35 1 196 55 55 LYS H H 8.078 0.02 1 197 55 55 LYS CA C 55.006 0.35 1 198 55 55 LYS CB C 34.696 0.35 1 199 55 55 LYS N N 128.170 0.35 1 200 56 56 MET H H 8.656 0.02 1 201 56 56 MET CA C 55.095 0.35 1 202 56 56 MET CB C 34.784 0.35 1 203 56 56 MET N N 123.517 0.35 1 204 57 57 THR H H 8.665 0.02 1 205 57 57 THR CA C 63.047 0.35 1 206 57 57 THR CB C 70.814 0.35 1 207 57 57 THR N N 124.937 0.35 1 208 58 58 LYS H H 8.992 0.02 1 209 58 58 LYS CA C 55.102 0.35 1 210 58 58 LYS CB C 35.958 0.35 1 211 58 58 LYS N N 129.137 0.35 1 212 59 59 TYR H H 9.230 0.02 1 213 59 59 TYR CA C 52.279 0.35 1 214 59 59 TYR CB C 40.988 0.35 1 215 59 59 TYR N N 125.960 0.35 1 216 60 60 HIS H H 9.090 0.02 1 217 60 60 HIS CA C 56.425 0.35 1 218 60 60 HIS CB C 30.755 0.35 1 219 60 60 HIS N N 124.343 0.35 1 220 61 61 VAL H H 6.066 0.02 1 221 61 61 VAL CA C 58.276 0.35 1 222 61 61 VAL CB C 34.217 0.35 1 223 61 61 VAL N N 113.016 0.35 1 224 62 62 ASN H H 9.046 0.02 1 225 62 62 ASN CA C 52.791 0.35 1 226 62 62 ASN CB C 39.397 0.35 1 227 62 62 ASN N N 118.920 0.35 1 228 63 63 PHE H H 6.262 0.02 1 229 63 63 PHE CA C 58.215 0.35 1 230 63 63 PHE CB C 37.692 0.35 1 231 63 63 PHE N N 112.588 0.35 1 232 64 64 MET H H 6.804 0.02 1 233 64 64 MET CA C 55.327 0.35 1 234 64 64 MET CB C 35.717 0.35 1 235 64 64 MET N N 118.102 0.35 1 236 65 65 GLY H H 8.387 0.02 1 237 65 65 GLY CA C 44.193 0.35 1 238 65 65 GLY N N 110.620 0.35 1 239 66 66 GLY H H 8.303 0.02 1 240 66 66 GLY CA C 45.851 0.35 1 241 66 66 GLY N N 111.706 0.35 1 242 67 67 ASP H H 8.960 0.02 1 243 67 67 ASP CA C 57.892 0.35 1 244 67 67 ASP CB C 40.114 0.35 1 245 67 67 ASP N N 128.694 0.35 1 246 68 68 LEU H H 7.949 0.02 1 247 68 68 LEU CA C 56.985 0.35 1 248 68 68 LEU CB C 42.418 0.35 1 249 68 68 LEU N N 121.039 0.35 1 250 69 69 GLY H H 7.508 0.02 1 251 69 69 GLY CA C 48.516 0.35 1 252 69 69 GLY N N 108.038 0.35 1 253 70 70 LYS H H 7.444 0.02 1 254 70 70 LYS CA C 59.963 0.35 1 255 70 70 LYS CB C 31.961 0.35 1 256 70 70 LYS N N 122.698 0.35 1 257 71 71 ASP H H 7.775 0.02 1 258 71 71 ASP CA C 58.430 0.35 1 259 71 71 ASP CB C 41.090 0.35 1 260 71 71 ASP N N 123.018 0.35 1 261 72 72 LEU H H 8.700 0.02 1 262 72 72 LEU CA C 58.073 0.35 1 263 72 72 LEU CB C 42.775 0.35 1 264 72 72 LEU N N 121.430 0.35 1 265 73 73 THR H H 7.865 0.02 1 266 73 73 THR CA C 67.246 0.35 1 267 73 73 THR CB C 68.717 0.35 1 268 73 73 THR N N 120.522 0.35 1 269 74 74 GLN H H 7.766 0.02 1 270 74 74 GLN CA C 59.730 0.35 1 271 74 74 GLN CB C 26.138 0.35 1 272 74 74 GLN N N 126.041 0.35 1 273 75 75 ALA H H 9.047 0.02 1 274 75 75 ALA CA C 55.158 0.35 1 275 75 75 ALA CB C 20.026 0.35 1 276 75 75 ALA N N 124.094 0.35 1 277 76 76 TRP H H 8.981 0.02 1 278 76 76 TRP CA C 59.339 0.35 1 279 76 76 TRP CB C 29.808 0.35 1 280 76 76 TRP N N 121.499 0.35 1 281 77 77 ALA H H 7.642 0.02 1 282 77 77 ALA CA C 55.565 0.35 1 283 77 77 ALA CB C 20.431 0.35 1 284 77 77 ALA N N 121.147 0.35 1 285 78 78 VAL H H 8.015 0.02 1 286 78 78 VAL CA C 67.471 0.35 1 287 78 78 VAL CB C 30.421 0.35 1 288 78 78 VAL N N 120.537 0.35 1 289 79 79 ALA H H 8.573 0.02 1 290 79 79 ALA CA C 55.238 0.35 1 291 79 79 ALA CB C 17.777 0.35 1 292 79 79 ALA N N 122.199 0.35 1 293 80 80 MET H H 8.092 0.02 1 294 80 80 MET CA C 58.797 0.35 1 295 80 80 MET CB C 34.694 0.35 1 296 80 80 MET N N 116.988 0.35 1 297 81 81 ALA H H 8.579 0.02 1 298 81 81 ALA CA C 55.127 0.35 1 299 81 81 ALA CB C 18.159 0.35 1 300 81 81 ALA N N 124.851 0.35 1 301 82 82 LEU H H 8.267 0.02 1 302 82 82 LEU CA C 54.944 0.35 1 303 82 82 LEU CB C 43.300 0.35 1 304 82 82 LEU N N 114.921 0.35 1 305 83 83 GLY H H 7.640 0.02 1 306 83 83 GLY CA C 47.417 0.35 1 307 83 83 GLY N N 112.051 0.35 1 308 84 84 VAL H H 8.019 0.02 1 309 84 84 VAL CA C 59.618 0.35 1 310 84 84 VAL CB C 31.811 0.35 1 311 84 84 VAL N N 109.966 0.35 1 312 85 85 GLU H H 10.512 0.02 1 313 85 85 GLU CA C 62.000 0.35 1 314 85 85 GLU CB C 29.528 0.35 1 315 85 85 GLU N N 127.415 0.35 1 316 86 86 ASP H H 8.845 0.02 1 317 86 86 ASP CA C 56.252 0.35 1 318 86 86 ASP CB C 39.852 0.35 1 319 86 86 ASP N N 117.340 0.35 1 320 87 87 LYS H H 7.689 0.02 1 321 87 87 LYS CA C 57.525 0.35 1 322 87 87 LYS CB C 34.412 0.35 1 323 87 87 LYS N N 118.319 0.35 1 324 88 88 VAL H H 6.934 0.02 1 325 88 88 VAL CA C 61.376 0.35 1 326 88 88 VAL CB C 32.912 0.35 1 327 88 88 VAL N N 105.280 0.35 1 328 89 89 THR H H 7.606 0.02 1 329 89 89 THR CA C 70.102 0.35 1 330 89 89 THR N N 121.403 0.35 1 331 90 90 VAL H H 8.959 0.02 1 332 90 90 VAL CA C 29.266 0.35 1 333 90 90 VAL CB C 69.641 0.35 1 334 90 90 VAL N N 121.231 0.35 1 335 91 91 PRO CA C 66.091 0.35 1 336 91 91 PRO CB C 31.656 0.35 1 337 92 92 LEU H H 7.674 0.02 1 338 92 92 LEU CA C 58.217 0.35 1 339 92 92 LEU CB C 40.247 0.35 1 340 92 92 LEU N N 120.756 0.35 1 341 93 93 PHE H H 8.174 0.02 1 342 93 93 PHE CA C 64.016 0.35 1 343 93 93 PHE CB C 39.926 0.35 1 344 93 93 PHE N N 120.837 0.35 1 345 94 94 GLU H H 9.100 0.02 1 346 94 94 GLU CA C 59.958 0.35 1 347 94 94 GLU CB C 29.942 0.35 1 348 94 94 GLU N N 117.496 0.35 1 349 95 95 GLY H H 8.341 0.02 1 350 95 95 GLY CA C 46.753 0.35 1 351 95 95 GLY N N 109.139 0.35 1 352 96 96 VAL H H 7.830 0.02 1 353 96 96 VAL CA C 66.311 0.35 1 354 96 96 VAL CB C 32.255 0.35 1 355 96 96 VAL N N 120.326 0.35 1 356 97 97 GLN H H 8.193 0.02 1 357 97 97 GLN CA C 58.720 0.35 1 358 97 97 GLN CB C 30.912 0.35 1 359 97 97 GLN N N 114.036 0.35 1 360 98 98 LYS H H 8.220 0.02 1 361 98 98 LYS CA C 57.937 0.35 1 362 98 98 LYS CB C 33.677 0.35 1 363 98 98 LYS N N 119.625 0.35 1 364 99 99 THR H H 8.425 0.02 1 365 99 99 THR CA C 62.375 0.35 1 366 99 99 THR CB C 68.977 0.35 1 367 99 99 THR N N 108.965 0.35 1 368 100 100 GLN H H 6.605 0.02 1 369 100 100 GLN CA C 57.747 0.35 1 370 100 100 GLN CB C 25.904 0.35 1 371 100 100 GLN N N 115.740 0.35 1 372 101 101 THR H H 7.965 0.02 1 373 101 101 THR CA C 61.229 0.35 1 374 101 101 THR CB C 69.049 0.35 1 375 101 101 THR N N 107.582 0.35 1 376 102 102 ILE H H 6.974 0.02 1 377 102 102 ILE CA C 61.011 0.35 1 378 102 102 ILE CB C 36.974 0.35 1 379 102 102 ILE N N 122.031 0.35 1 380 103 103 ARG H H 9.394 0.02 1 381 103 103 ARG CA C 55.631 0.35 1 382 103 103 ARG CB C 32.666 0.35 1 383 103 103 ARG N N 127.116 0.35 1 384 104 104 SER H H 8.171 0.02 1 385 104 104 SER CA C 57.019 0.35 1 386 104 104 SER CB C 67.186 0.35 1 387 104 104 SER N N 115.910 0.35 1 388 105 105 ALA H H 9.110 0.02 1 389 105 105 ALA CA C 55.444 0.35 1 390 105 105 ALA CB C 17.152 0.35 1 391 105 105 ALA N N 124.648 0.35 1 392 106 106 SER CA C 61.582 0.35 1 393 106 106 SER CB C 62.557 0.35 1 394 107 107 ASP H H 7.291 0.02 1 395 107 107 ASP CA C 57.208 0.35 1 396 107 107 ASP CB C 42.995 0.35 1 397 107 107 ASP N N 121.238 0.35 1 398 108 108 ILE H H 7.179 0.02 1 399 108 108 ILE CA C 65.854 0.35 1 400 108 108 ILE CB C 38.391 0.35 1 401 108 108 ILE N N 120.717 0.35 1 402 109 109 ARG H H 7.011 0.02 1 403 109 109 ARG CA C 59.464 0.35 1 404 109 109 ARG CB C 29.592 0.35 1 405 109 109 ARG N N 121.802 0.35 1 406 110 110 ASP H H 7.499 0.02 1 407 110 110 ASP CA C 57.794 0.35 1 408 110 110 ASP CB C 40.275 0.35 1 409 110 110 ASP N N 118.246 0.35 1 410 111 111 VAL H H 7.296 0.02 1 411 111 111 VAL CA C 66.786 0.35 1 412 111 111 VAL CB C 30.990 0.35 1 413 111 111 VAL N N 121.274 0.35 1 414 112 112 PHE H H 7.517 0.02 1 415 112 112 PHE CA C 62.234 0.35 1 416 112 112 PHE CB C 38.558 0.35 1 417 112 112 PHE N N 121.401 0.35 1 418 113 113 ILE H H 8.210 0.02 1 419 113 113 ILE CA C 63.823 0.35 1 420 113 113 ILE CB C 37.976 0.35 1 421 113 113 ILE N N 123.009 0.35 1 422 114 114 ASN H H 8.394 0.02 1 423 114 114 ASN CA C 55.856 0.35 1 424 114 114 ASN CB C 38.221 0.35 1 425 114 114 ASN N N 121.462 0.35 1 426 115 115 ALA H H 7.462 0.02 1 427 115 115 ALA CA C 52.150 0.35 1 428 115 115 ALA CB C 18.839 0.35 1 429 115 115 ALA N N 122.100 0.35 1 430 116 116 GLY H H 7.701 0.02 1 431 116 116 GLY CA C 45.369 0.35 1 432 116 116 GLY N N 106.580 0.35 1 433 117 117 ILE H H 7.939 0.02 1 434 117 117 ILE CA C 60.828 0.35 1 435 117 117 ILE CB C 37.653 0.35 1 436 117 117 ILE N N 126.035 0.35 1 437 118 118 LYS H H 8.563 0.02 1 438 118 118 LYS CA C 56.993 0.35 1 439 118 118 LYS CB C 32.796 0.35 1 440 118 118 LYS N N 126.811 0.35 1 441 119 119 GLY H H 9.180 0.02 1 442 119 119 GLY CA C 48.556 0.35 1 443 119 119 GLY N N 114.467 0.35 1 444 120 120 GLU H H 9.240 0.02 1 445 120 120 GLU CA C 59.950 0.35 1 446 120 120 GLU CB C 28.970 0.35 1 447 120 120 GLU N N 118.557 0.35 1 448 121 121 GLU H H 6.977 0.02 1 449 121 121 GLU CA C 58.708 0.35 1 450 121 121 GLU CB C 29.786 0.35 1 451 121 121 GLU N N 121.361 0.35 1 452 122 122 TYR H H 8.248 0.02 1 453 122 122 TYR CA C 62.881 0.35 1 454 122 122 TYR CB C 38.260 0.35 1 455 122 122 TYR N N 123.784 0.35 1 456 123 123 ASP H H 8.673 0.02 1 457 123 123 ASP CA C 57.455 0.35 1 458 123 123 ASP CB C 39.790 0.35 1 459 123 123 ASP N N 120.207 0.35 1 460 124 124 ALA H H 7.479 0.02 1 461 124 124 ALA CA C 54.698 0.35 1 462 124 124 ALA CB C 18.172 0.35 1 463 124 124 ALA N N 121.944 0.35 1 464 125 125 ALA H H 7.698 0.02 1 465 125 125 ALA CA C 55.053 0.35 1 466 125 125 ALA CB C 18.457 0.35 1 467 125 125 ALA N N 121.111 0.35 1 468 126 126 TRP H H 9.112 0.02 1 469 126 126 TRP CA C 61.581 0.35 1 470 126 126 TRP CB C 28.718 0.35 1 471 126 126 TRP N N 122.522 0.35 1 472 127 127 ASN H H 6.857 0.02 1 473 127 127 ASN CA C 53.397 0.35 1 474 127 127 ASN CB C 40.429 0.35 1 475 127 127 ASN N N 111.450 0.35 1 476 128 128 SER H H 7.677 0.02 1 477 128 128 SER CA C 59.120 0.35 1 478 128 128 SER CB C 65.824 0.35 1 479 128 128 SER N N 117.470 0.35 1 480 129 129 PHE CA C 61.469 0.35 1 481 129 129 PHE CB C 38.578 0.35 1 482 130 130 VAL H H 8.217 0.02 1 483 130 130 VAL CA C 66.061 0.35 1 484 130 130 VAL CB C 31.937 0.35 1 485 130 130 VAL N N 120.792 0.35 1 486 131 131 VAL H H 7.081 0.02 1 487 131 131 VAL CA C 67.323 0.35 1 488 131 131 VAL CB C 31.544 0.35 1 489 131 131 VAL N N 123.100 0.35 1 490 132 132 LYS H H 7.669 0.02 1 491 132 132 LYS CA C 60.126 0.35 1 492 132 132 LYS CB C 31.920 0.35 1 493 132 132 LYS N N 122.792 0.35 1 494 133 133 SER H H 8.144 0.02 1 495 133 133 SER CA C 61.454 0.35 1 496 133 133 SER CB C 62.571 0.35 1 497 133 133 SER N N 116.403 0.35 1 498 134 134 LEU H H 8.051 0.02 1 499 134 134 LEU CA C 57.853 0.35 1 500 134 134 LEU CB C 44.086 0.35 1 501 134 134 LEU N N 125.046 0.35 1 502 135 135 VAL H H 8.534 0.02 1 503 135 135 VAL CA C 69.194 0.35 1 504 135 135 VAL CB C 31.460 0.35 1 505 135 135 VAL N N 124.297 0.35 1 506 136 136 ALA H H 7.339 0.02 1 507 136 136 ALA CA C 55.359 0.35 1 508 136 136 ALA CB C 17.683 0.35 1 509 136 136 ALA N N 122.304 0.35 1 510 137 137 GLN H H 8.428 0.02 1 511 137 137 GLN CA C 59.337 0.35 1 512 137 137 GLN CB C 29.514 0.35 1 513 137 137 GLN N N 119.548 0.35 1 514 138 138 GLN H H 7.731 0.02 1 515 138 138 GLN CA C 60.174 0.35 1 516 138 138 GLN CB C 31.063 0.35 1 517 138 138 GLN N N 120.363 0.35 1 518 139 139 GLU H H 8.036 0.02 1 519 139 139 GLU CA C 60.147 0.35 1 520 139 139 GLU CB C 30.150 0.35 1 521 139 139 GLU N N 122.128 0.35 1 522 140 140 LYS H H 8.501 0.02 1 523 140 140 LYS CA C 59.110 0.35 1 524 140 140 LYS CB C 32.797 0.35 1 525 140 140 LYS N N 122.928 0.35 1 526 141 141 ALA H H 7.954 0.02 1 527 141 141 ALA CA C 55.395 0.35 1 528 141 141 ALA CB C 18.471 0.35 1 529 141 141 ALA N N 120.611 0.35 1 530 142 142 ALA H H 7.148 0.02 1 531 142 142 ALA CA C 54.671 0.35 1 532 142 142 ALA CB C 18.098 0.35 1 533 142 142 ALA N N 118.041 0.35 1 534 143 143 ALA H H 7.523 0.02 1 535 143 143 ALA CA C 54.924 0.35 1 536 143 143 ALA CB C 18.153 0.35 1 537 143 143 ALA N N 122.046 0.35 1 538 144 144 ASP H H 8.956 0.02 1 539 144 144 ASP CA C 57.714 0.35 1 540 144 144 ASP CB C 40.546 0.35 1 541 144 144 ASP N N 121.898 0.35 1 542 145 145 VAL H H 6.954 0.02 1 543 145 145 VAL CA C 60.454 0.35 1 544 145 145 VAL CB C 31.020 0.35 1 545 145 145 VAL N N 109.671 0.35 1 546 146 146 GLN H H 7.605 0.02 1 547 146 146 GLN CA C 56.255 0.35 1 548 146 146 GLN CB C 26.266 0.35 1 549 146 146 GLN N N 119.545 0.35 1 550 147 147 LEU H H 7.463 0.02 1 551 147 147 LEU CA C 56.565 0.35 1 552 147 147 LEU CB C 43.297 0.35 1 553 147 147 LEU N N 119.269 0.35 1 554 148 148 ARG H H 9.044 0.02 1 555 148 148 ARG CA C 55.272 0.35 1 556 148 148 ARG CB C 31.932 0.35 1 557 148 148 ARG N N 124.820 0.35 1 558 149 149 GLY H H 7.043 0.02 1 559 149 149 GLY CA C 45.399 0.35 1 560 149 149 GLY N N 107.077 0.35 1 561 150 150 VAL H H 8.095 0.02 1 562 150 150 VAL CA C 58.083 0.35 1 563 150 150 VAL CB C 35.030 0.35 1 564 150 150 VAL N N 111.003 0.35 1 565 151 151 PRO CA C 62.850 0.35 1 566 151 151 PRO CB C 35.860 0.35 1 567 152 152 ALA H H 8.050 0.02 1 568 152 152 ALA CA C 52.229 0.35 1 569 152 152 ALA CB C 25.446 0.35 1 570 152 152 ALA N N 123.627 0.35 1 571 153 153 MET H H 8.432 0.02 1 572 153 153 MET CA C 55.297 0.35 1 573 153 153 MET CB C 37.066 0.35 1 574 153 153 MET N N 122.550 0.35 1 575 154 154 PHE H H 9.586 0.02 1 576 154 154 PHE CA C 56.337 0.35 1 577 154 154 PHE CB C 43.987 0.35 1 578 154 154 PHE N N 125.359 0.35 1 579 155 155 VAL H H 9.380 0.02 1 580 155 155 VAL CA C 61.039 0.35 1 581 155 155 VAL CB C 35.006 0.35 1 582 155 155 VAL N N 123.821 0.35 1 583 156 156 ASN H H 10.151 0.02 1 584 156 156 ASN CA C 54.848 0.35 1 585 156 156 ASN CB C 37.662 0.35 1 586 156 156 ASN N N 128.158 0.35 1 587 157 157 GLY H H 9.287 0.02 1 588 157 157 GLY CA C 46.692 0.35 1 589 157 157 GLY N N 106.619 0.35 1 590 158 158 LYS H H 7.789 0.02 1 591 158 158 LYS CA C 57.532 0.35 1 592 158 158 LYS CB C 37.553 0.35 1 593 158 158 LYS N N 115.759 0.35 1 594 159 159 TYR H H 7.803 0.02 1 595 159 159 TYR CA C 55.494 0.35 1 596 159 159 TYR CB C 43.622 0.35 1 597 159 159 TYR N N 118.382 0.35 1 598 160 160 GLN H H 9.441 0.02 1 599 160 160 GLN CA C 53.744 0.35 1 600 160 160 GLN CB C 30.958 0.35 1 601 160 160 GLN N N 125.772 0.35 1 602 161 161 LEU H H 8.204 0.02 1 603 161 161 LEU CA C 54.903 0.35 1 604 161 161 LEU CB C 40.983 0.35 1 605 161 161 LEU N N 131.569 0.35 1 606 162 162 ASN H H 8.261 0.02 1 607 162 162 ASN CA C 50.136 0.35 1 608 162 162 ASN CB C 38.766 0.35 1 609 162 162 ASN N N 119.712 0.35 1 610 163 163 PRO CA C 64.964 0.35 1 611 163 163 PRO CB C 32.383 0.35 1 612 164 164 GLN H H 7.901 0.02 1 613 164 164 GLN CA C 58.189 0.35 1 614 164 164 GLN CB C 28.226 0.35 1 615 164 164 GLN N N 116.057 0.35 1 616 165 165 GLY H H 7.854 0.02 1 617 165 165 GLY CA C 44.949 0.35 1 618 165 165 GLY N N 108.214 0.35 1 619 166 166 MET H H 7.254 0.02 1 620 166 166 MET CA C 54.871 0.35 1 621 166 166 MET CB C 34.415 0.35 1 622 166 166 MET N N 120.413 0.35 1 623 167 167 ASP H H 8.525 0.02 1 624 167 167 ASP CA C 55.099 0.35 1 625 167 167 ASP CB C 40.760 0.35 1 626 167 167 ASP N N 122.083 0.35 1 627 168 168 THR H H 7.720 0.02 1 628 168 168 THR CA C 60.814 0.35 1 629 168 168 THR CB C 68.731 0.35 1 630 168 168 THR N N 113.377 0.35 1 631 169 169 SER H H 8.580 0.02 1 632 169 169 SER CA C 61.278 0.35 1 633 169 169 SER CB C 63.444 0.35 1 634 169 169 SER N N 119.532 0.35 1 635 170 170 ASN H H 7.201 0.02 1 636 170 170 ASN CA C 52.768 0.35 1 637 170 170 ASN CB C 40.889 0.35 1 638 170 170 ASN N N 118.641 0.35 1 639 171 171 MET H H 9.008 0.02 1 640 171 171 MET CA C 57.864 0.35 1 641 171 171 MET CB C 32.735 0.35 1 642 171 171 MET N N 124.087 0.35 1 643 172 172 ASP H H 8.068 0.02 1 644 172 172 ASP CA C 57.767 0.35 1 645 172 172 ASP CB C 40.389 0.35 1 646 172 172 ASP N N 120.944 0.35 1 647 173 173 VAL H H 7.652 0.02 1 648 173 173 VAL CA C 65.939 0.35 1 649 173 173 VAL CB C 32.261 0.35 1 650 173 173 VAL N N 122.534 0.35 1 651 174 174 PHE H H 8.111 0.02 1 652 174 174 PHE CA C 61.759 0.35 1 653 174 174 PHE CB C 39.532 0.35 1 654 174 174 PHE N N 122.681 0.35 1 655 175 175 VAL H H 7.921 0.02 1 656 175 175 VAL CA C 67.090 0.35 1 657 175 175 VAL CB C 31.906 0.35 1 658 175 175 VAL N N 117.810 0.35 1 659 176 176 GLN H H 7.236 0.02 1 660 176 176 GLN CA C 58.683 0.35 1 661 176 176 GLN CB C 28.227 0.35 1 662 176 176 GLN N N 118.002 0.35 1 663 177 177 GLN H H 8.632 0.02 1 664 177 177 GLN CA C 59.529 0.35 1 665 177 177 GLN CB C 28.502 0.35 1 666 177 177 GLN N N 120.553 0.35 1 667 178 178 TYR H H 8.827 0.02 1 668 178 178 TYR CA C 62.068 0.35 1 669 178 178 TYR CB C 38.441 0.35 1 670 178 178 TYR N N 127.217 0.35 1 671 179 179 ALA H H 8.093 0.02 1 672 179 179 ALA CA C 55.927 0.35 1 673 179 179 ALA CB C 18.409 0.35 1 674 179 179 ALA N N 120.783 0.35 1 675 180 180 ASP H H 8.737 0.02 1 676 180 180 ASP CA C 57.740 0.35 1 677 180 180 ASP CB C 40.254 0.35 1 678 180 180 ASP N N 119.658 0.35 1 679 181 181 THR H H 8.161 0.02 1 680 181 181 THR CA C 67.545 0.35 1 681 181 181 THR CB C 67.439 0.35 1 682 181 181 THR N N 121.025 0.35 1 683 182 182 VAL H H 7.658 0.02 1 684 182 182 VAL CA C 67.938 0.35 1 685 182 182 VAL CB C 30.780 0.35 1 686 182 182 VAL N N 122.456 0.35 1 687 183 183 LYS H H 7.719 0.02 1 688 183 183 LYS CA C 60.612 0.35 1 689 183 183 LYS CB C 32.336 0.35 1 690 183 183 LYS N N 121.619 0.35 1 691 184 184 TYR H H 7.876 0.02 1 692 184 184 TYR CA C 60.811 0.35 1 693 184 184 TYR CB C 38.201 0.35 1 694 184 184 TYR N N 121.088 0.35 1 695 185 185 LEU H H 8.011 0.02 1 696 185 185 LEU CA C 56.701 0.35 1 697 185 185 LEU CB C 42.360 0.35 1 698 185 185 LEU N N 118.858 0.35 1 699 186 186 SER H H 8.343 0.02 1 700 186 186 SER CA C 61.985 0.35 1 701 186 186 SER CB C 63.022 0.35 1 702 186 186 SER N N 116.025 0.35 1 703 187 187 GLU H H 6.926 0.02 1 704 187 187 GLU CA C 56.375 0.35 1 705 187 187 GLU CB C 30.574 0.35 1 706 187 187 GLU N N 120.290 0.35 1 707 188 188 LYS H H 7.086 0.02 1 708 188 188 LYS CA C 57.049 0.35 1 709 188 188 LYS CB C 32.680 0.35 1 710 188 188 LYS N N 123.865 0.35 1 711 189 189 LYS H H 7.820 0.02 1 712 189 189 LYS CA C 57.883 0.35 1 713 189 189 LYS CB C 33.441 0.35 1 714 189 189 LYS N N 129.982 0.35 1 stop_ save_