data_26658 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for SczA from Streptococcus agalactiae ; _BMRB_accession_number 26658 _BMRB_flat_file_name bmr26658.str _Entry_type original _Submission_date 2015-09-15 _Accession_date 2015-09-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'apo state' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Edmonds Katherine A. . 2 Giedroc David P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 157 "13C chemical shifts" 461 "15N chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-26 update BMRB 'update entry citation' 2017-03-03 original author 'original release' stop_ _Original_release_date 2015-09-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The zinc efflux activator SczA protects Streptococcus pneumoniae serotype 2 D39 from intracellular zinc toxicity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28249108 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martin Julia E. . 2 Edmonds Katherine A. . 3 Bruce Kevin E. . 4 Campanello Gregory C. . 5 Eijkelkamp Bart A. . 6 Brazel Erin B. . 7 McDevitt Christopher A. . 8 Winkler Malcolm E. . 9 Giedroc David P. . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_name_full 'Molecular microbiology' _Journal_volume 104 _Journal_issue 4 _Journal_ISSN 1365-2958 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 636 _Page_last 651 _Year 2017 _Details . loop_ _Keyword SczA metalloregulator 'transcriptional regulator' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SczA homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SczA, chain 1' $SczA_transcriptional_regulator 'SczA, chain 2' $SczA_transcriptional_regulator stop_ _System_molecular_weight 42000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'zinc-sensitive transcriptional regulation' stop_ _Database_query_date . _Details 'SczA homodimer' save_ ######################## # Monomeric polymers # ######################## save_SczA_transcriptional_regulator _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SczA_transcriptional_regulator _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'transcriptional regulator' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 174 _Mol_residue_sequence ; MVKDRQIQKTKVAIYNAFIS LLQENDYSKITVQDVIGLAN VGRSTFYSHYESKEVLLKEL CEDLFHHLFKQGRDVTFEEY LVHILKHFEQNQDSIATLLL SDDPYFLLRFRSELEHDVYP RLREEYITKVDIPEDFLKQF LLSSFIETLKWWLHQRQKMT VEDLLKYYLTMVER ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 VAL 3 3 LYS 4 4 ASP 5 5 ARG 6 6 GLN 7 7 ILE 8 8 GLN 9 9 LYS 10 10 THR 11 11 LYS 12 12 VAL 13 13 ALA 14 14 ILE 15 15 TYR 16 16 ASN 17 17 ALA 18 18 PHE 19 19 ILE 20 20 SER 21 21 LEU 22 22 LEU 23 23 GLN 24 24 GLU 25 25 ASN 26 26 ASP 27 27 TYR 28 28 SER 29 29 LYS 30 30 ILE 31 31 THR 32 32 VAL 33 33 GLN 34 34 ASP 35 35 VAL 36 36 ILE 37 37 GLY 38 38 LEU 39 39 ALA 40 40 ASN 41 41 VAL 42 42 GLY 43 43 ARG 44 44 SER 45 45 THR 46 46 PHE 47 47 TYR 48 48 SER 49 49 HIS 50 50 TYR 51 51 GLU 52 52 SER 53 53 LYS 54 54 GLU 55 55 VAL 56 56 LEU 57 57 LEU 58 58 LYS 59 59 GLU 60 60 LEU 61 61 CYS 62 62 GLU 63 63 ASP 64 64 LEU 65 65 PHE 66 66 HIS 67 67 HIS 68 68 LEU 69 69 PHE 70 70 LYS 71 71 GLN 72 72 GLY 73 73 ARG 74 74 ASP 75 75 VAL 76 76 THR 77 77 PHE 78 78 GLU 79 79 GLU 80 80 TYR 81 81 LEU 82 82 VAL 83 83 HIS 84 84 ILE 85 85 LEU 86 86 LYS 87 87 HIS 88 88 PHE 89 89 GLU 90 90 GLN 91 91 ASN 92 92 GLN 93 93 ASP 94 94 SER 95 95 ILE 96 96 ALA 97 97 THR 98 98 LEU 99 99 LEU 100 100 LEU 101 101 SER 102 102 ASP 103 103 ASP 104 104 PRO 105 105 TYR 106 106 PHE 107 107 LEU 108 108 LEU 109 109 ARG 110 110 PHE 111 111 ARG 112 112 SER 113 113 GLU 114 114 LEU 115 115 GLU 116 116 HIS 117 117 ASP 118 118 VAL 119 119 TYR 120 120 PRO 121 121 ARG 122 122 LEU 123 123 ARG 124 124 GLU 125 125 GLU 126 126 TYR 127 127 ILE 128 128 THR 129 129 LYS 130 130 VAL 131 131 ASP 132 132 ILE 133 133 PRO 134 134 GLU 135 135 ASP 136 136 PHE 137 137 LEU 138 138 LYS 139 139 GLN 140 140 PHE 141 141 LEU 142 142 LEU 143 143 SER 144 144 SER 145 145 PHE 146 146 ILE 147 147 GLU 148 148 THR 149 149 LEU 150 150 LYS 151 151 TRP 152 152 TRP 153 153 LEU 154 154 HIS 155 155 GLN 156 156 ARG 157 157 GLN 158 158 LYS 159 159 MET 160 160 THR 161 161 VAL 162 162 GLU 163 163 ASP 164 164 LEU 165 165 LEU 166 166 LYS 167 167 TYR 168 168 TYR 169 169 LEU 170 170 THR 171 171 MET 172 172 VAL 173 173 GLU 174 174 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 3KKC 'TetR family Transcriptional regulator' . . . . . NCBI WP_000237802 'TetR family transcriptional regulator' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $SczA_transcriptional_regulator firmicutes 1311 Bacteria . Streptococcus agalactiae 2603V 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 $SczA_transcriptional_regulator 'recombinant technology' . Escherichia coli Rosetta(DE3)pLysS pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SczA_transcriptional_regulator 0.3 mM '[U-13C; U-15N; U-2H]' DSS 0.3 mM 'natural abundance' TCEP 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' MES 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _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_hmsIST _Saveframe_category software _Name hmsIST _Version . loop_ _Vendor _Address _Electronic_address 'Sven G. Hyberts, Alexander G. Milbradt, Andreas B. Wagner, Haribabu Arthanari, Gerhard Wagner' . http://gwagner.med.harvard.edu/intranet/hmsIST/ stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Rochus L.J. Keller' . http://cara.nmr.ch/ stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCBCA(CO)NH' _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 pH 6.5 . pH pressure 1 . atm temperature 273 . 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 $VNMRJ $NMRPipe $hmsIST $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HN(CA)CO' '3D HNCBCA(CO)NH' 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 'SczA, chain 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 4 4 ASP H H 8.306 0.020 1 2 4 4 ASP C C 176.326 0.3 1 3 4 4 ASP CA C 53.956 0.3 1 4 4 4 ASP CB C 40.593 0.3 1 5 4 4 ASP N N 122.210 0.3 1 6 5 5 ARG H H 8.327 0.020 1 7 5 5 ARG C C 176.670 0.3 1 8 5 5 ARG CA C 56.139 0.3 1 9 5 5 ARG CB C 29.493 0.3 1 10 5 5 ARG N N 122.210 0.3 1 11 6 6 GLN H H 8.348 0.020 1 12 6 6 GLN C C 176.681 0.3 1 13 6 6 GLN CA C 56.001 0.3 1 14 6 6 GLN CB C 27.927 0.3 1 15 6 6 GLN N N 120.992 0.3 1 16 7 7 ILE H H 8.032 0.020 1 17 7 7 ILE C C 176.646 0.3 1 18 7 7 ILE CA C 61.640 0.3 1 19 7 7 ILE CB C 37.249 0.3 1 20 7 7 ILE N N 122.214 0.3 1 21 8 8 GLN H H 8.245 0.020 1 22 8 8 GLN C C 177.049 0.3 1 23 8 8 GLN CA C 56.305 0.3 1 24 8 8 GLN CB C 27.785 0.3 1 25 8 8 GLN N N 123.230 0.3 1 26 9 9 LYS H H 8.202 0.020 1 27 9 9 LYS CA C 58.240 0.3 1 28 9 9 LYS N N 121.455 0.3 1 29 11 11 LYS H H 7.430 0.020 1 30 11 11 LYS C C 177.938 0.3 1 31 11 11 LYS CA C 60.217 0.3 1 32 11 11 LYS CB C 30.987 0.3 1 33 11 11 LYS N N 122.115 0.3 1 34 12 12 VAL H H 7.523 0.020 1 35 12 12 VAL C C 177.476 0.3 1 36 12 12 VAL CA C 65.235 0.3 1 37 12 12 VAL CB C 30.845 0.3 1 38 12 12 VAL N N 117.898 0.3 1 39 13 13 ALA H H 7.684 0.020 1 40 13 13 ALA C C 181.433 0.3 1 41 13 13 ALA CA C 54.591 0.3 1 42 13 13 ALA CB C 17.111 0.3 1 43 13 13 ALA N N 121.923 0.3 1 44 14 14 ILE H H 7.794 0.020 1 45 14 14 ILE C C 176.362 0.3 1 46 14 14 ILE CA C 65.150 0.3 1 47 14 14 ILE CB C 37.149 0.3 1 48 14 14 ILE N N 119.245 0.3 1 49 15 15 TYR H H 8.458 0.020 1 50 15 15 TYR C C 177.429 0.3 1 51 15 15 TYR CA C 61.004 0.3 1 52 15 15 TYR CB C 37.496 0.3 1 53 15 15 TYR N N 121.834 0.3 1 54 16 16 ASN H H 8.945 0.020 1 55 16 16 ASN C C 178.590 0.3 1 56 16 16 ASN CA C 55.117 0.3 1 57 16 16 ASN CB C 36.940 0.3 1 58 16 16 ASN N N 115.838 0.3 1 59 17 17 ALA H H 7.871 0.020 1 60 17 17 ALA C C 178.531 0.3 1 61 17 17 ALA CA C 54.315 0.3 1 62 17 17 ALA CB C 18.276 0.3 1 63 17 17 ALA N N 124.365 0.3 1 64 18 18 PHE H H 8.191 0.020 1 65 18 18 PHE C C 175.877 0.3 1 66 18 18 PHE CA C 60.424 0.3 1 67 18 18 PHE CB C 38.467 0.3 1 68 18 18 PHE N N 119.081 0.3 1 69 19 19 ILE H H 8.108 0.020 1 70 19 19 ILE C C 179.004 0.3 1 71 19 19 ILE CA C 64.183 0.3 1 72 19 19 ILE CB C 36.110 0.3 1 73 19 19 ILE N N 117.230 0.3 1 74 20 20 SER H H 7.903 0.020 1 75 20 20 SER C C 178.028 0.3 1 76 20 20 SER CA C 61.323 0.3 1 77 20 20 SER CB C 62.082 0.3 1 78 20 20 SER N N 115.626 0.3 1 79 21 21 LEU H H 8.141 0.020 1 80 21 21 LEU C C 179.680 0.3 1 81 21 21 LEU CA C 57.273 0.3 1 82 21 21 LEU CB C 41.104 0.3 1 83 21 21 LEU N N 122.961 0.3 1 84 22 22 LEU H H 7.769 0.020 1 85 22 22 LEU C C 177.166 0.3 1 86 22 22 LEU CA C 55.365 0.3 1 87 22 22 LEU CB C 40.999 0.3 1 88 22 22 LEU N N 120.891 0.3 1 89 23 23 GLN H H 7.289 0.020 1 90 23 23 GLN C C 177.238 0.3 1 91 23 23 GLN CA C 57.326 0.3 1 92 23 23 GLN CB C 27.920 0.3 1 93 23 23 GLN N N 115.457 0.3 1 94 24 24 GLU H H 7.138 0.020 1 95 24 24 GLU C C 174.929 0.3 1 96 24 24 GLU CA C 54.895 0.3 1 97 24 24 GLU CB C 31.667 0.3 1 98 24 24 GLU N N 113.293 0.3 1 99 25 25 ASN H H 7.667 0.020 1 100 25 25 ASN C C 172.653 0.3 1 101 25 25 ASN CA C 51.260 0.3 1 102 25 25 ASN CB C 42.087 0.3 1 103 25 25 ASN N N 117.863 0.3 1 104 26 26 ASP H H 8.226 0.020 1 105 26 26 ASP C C 176.907 0.3 1 106 26 26 ASP CA C 53.624 0.3 1 107 26 26 ASP CB C 41.376 0.3 1 108 26 26 ASP N N 119.304 0.3 1 109 27 27 TYR H H 8.624 0.020 1 110 27 27 TYR C C 177.627 0.3 1 111 27 27 TYR CA C 61.170 0.3 1 112 27 27 TYR CB C 38.077 0.3 1 113 27 27 TYR N N 124.545 0.3 1 114 28 28 SER H H 8.837 0.020 1 115 28 28 SER C C 174.809 0.3 1 116 28 28 SER CA C 60.064 0.3 1 117 28 28 SER CB C 62.128 0.3 1 118 28 28 SER N N 113.583 0.3 1 119 29 29 LYS H H 7.461 0.020 1 120 29 29 LYS C C 176.504 0.3 1 121 29 29 LYS CA C 55.200 0.3 1 122 29 29 LYS CB C 32.268 0.3 1 123 29 29 LYS N N 120.033 0.3 1 124 30 30 ILE H H 6.884 0.020 1 125 30 30 ILE C C 175.509 0.3 1 126 30 30 ILE CA C 61.096 0.3 1 127 30 30 ILE CB C 38.672 0.3 1 128 30 30 ILE N N 119.738 0.3 1 129 31 31 THR H H 8.849 0.020 1 130 31 31 THR C C 175.923 0.3 1 131 31 31 THR CA C 58.461 0.3 1 132 31 31 THR CB C 71.831 0.3 1 133 31 31 THR N N 118.275 0.3 1 134 32 32 VAL H H 8.609 0.020 1 135 32 32 VAL C C 177.155 0.3 1 136 32 32 VAL CA C 66.526 0.3 1 137 32 32 VAL CB C 30.133 0.3 1 138 32 32 VAL N N 120.892 0.3 1 139 33 33 GLN H H 7.942 0.020 1 140 33 33 GLN C C 178.340 0.3 1 141 33 33 GLN CA C 58.431 0.3 1 142 33 33 GLN CB C 27.145 0.3 1 143 33 33 GLN N N 118.178 0.3 1 144 34 34 ASP H H 7.656 0.020 1 145 34 34 ASP C C 178.490 0.3 1 146 34 34 ASP CA C 56.830 0.3 1 147 34 34 ASP CB C 40.722 0.3 1 148 34 34 ASP N N 120.084 0.3 1 149 35 35 VAL H H 7.295 0.020 1 150 35 35 VAL C C 177.463 0.3 1 151 35 35 VAL CA C 65.716 0.3 1 152 35 35 VAL CB C 30.774 0.3 1 153 35 35 VAL N N 119.905 0.3 1 154 36 36 ILE H H 8.416 0.020 1 155 36 36 ILE C C 178.566 0.3 1 156 36 36 ILE CA C 65.150 0.3 1 157 36 36 ILE CB C 35.043 0.3 1 158 36 36 ILE N N 115.181 0.3 1 159 37 37 GLY H H 7.968 0.020 1 160 37 37 GLY C C 175.901 0.3 1 161 37 37 GLY CA C 45.995 0.3 1 162 37 37 GLY N N 108.104 0.3 1 163 38 38 LEU H H 7.263 0.020 1 164 38 38 LEU C C 178.258 0.3 1 165 38 38 LEU CA C 56.192 0.3 1 166 38 38 LEU CB C 41.233 0.3 1 167 38 38 LEU N N 122.488 0.3 1 168 39 39 ALA H H 8.272 0.020 1 169 39 39 ALA C C 176.242 0.3 1 170 39 39 ALA CA C 52.297 0.3 1 171 39 39 ALA CB C 18.276 0.3 1 172 39 39 ALA N N 119.116 0.3 1 173 40 40 ASN H H 7.837 0.020 1 174 40 40 ASN C C 174.462 0.3 1 175 40 40 ASN CA C 53.347 0.3 1 176 40 40 ASN CB C 36.316 0.3 1 177 40 40 ASN N N 114.199 0.3 1 178 41 41 VAL H H 7.454 0.020 1 179 41 41 VAL C C 175.094 0.3 1 180 41 41 VAL CA C 57.908 0.3 1 181 41 41 VAL CB C 34.403 0.3 1 182 41 41 VAL N N 109.363 0.3 1 183 42 42 GLY H H 8.290 0.020 1 184 42 42 GLY C C 175.091 0.3 1 185 42 42 GLY CA C 43.756 0.3 1 186 42 42 GLY N N 107.105 0.3 1 187 43 43 ARG H H 8.754 0.020 1 188 43 43 ARG C C 177.987 0.3 1 189 43 43 ARG CA C 59.981 0.3 1 190 43 43 ARG N N 122.962 0.3 1 191 45 45 THR H H 7.440 0.020 1 192 45 45 THR C C 176.400 0.3 1 193 45 45 THR CA C 65.454 0.3 1 194 45 45 THR CB C 67.462 0.3 1 195 45 45 THR N N 120.150 0.3 1 196 46 46 PHE H H 7.944 0.020 1 197 46 46 PHE C C 176.693 0.3 1 198 46 46 PHE CA C 62.635 0.3 1 199 46 46 PHE CB C 38.103 0.3 1 200 46 46 PHE N N 122.305 0.3 1 201 47 47 TYR H H 7.970 0.020 1 202 47 47 TYR C C 177.096 0.3 1 203 47 47 TYR CA C 59.424 0.3 1 204 47 47 TYR CB C 36.918 0.3 1 205 47 47 TYR N N 116.119 0.3 1 206 48 48 SER H H 7.575 0.020 1 207 48 48 SER C C 173.945 0.3 1 208 48 48 SER CA C 59.962 0.3 1 209 48 48 SER CB C 61.869 0.3 1 210 48 48 SER N N 115.725 0.3 1 211 49 49 HIS H H 7.061 0.020 1 212 49 49 HIS C C 174.290 0.3 1 213 49 49 HIS CA C 56.759 0.3 1 214 49 49 HIS CB C 32.694 0.3 1 215 49 49 HIS N N 118.825 0.3 1 216 50 50 TYR H H 8.161 0.020 1 217 50 50 TYR C C 174.253 0.3 1 218 50 50 TYR CA C 56.305 0.3 1 219 50 50 TYR CB C 40.807 0.3 1 220 50 50 TYR N N 118.015 0.3 1 221 51 51 GLU H H 8.259 0.020 1 222 51 51 GLU C C 176.148 0.3 1 223 51 51 GLU CA C 57.798 0.3 1 224 51 51 GLU CB C 29.564 0.3 1 225 51 51 GLU N N 117.708 0.3 1 226 52 52 SER H H 7.499 0.020 1 227 52 52 SER C C 174.110 0.3 1 228 52 52 SER CA C 56.084 0.3 1 229 52 52 SER CB C 65.065 0.3 1 230 52 52 SER N N 106.497 0.3 1 231 53 53 LYS H H 9.124 0.020 1 232 53 53 LYS C C 176.338 0.3 1 233 53 53 LYS CA C 59.125 0.3 1 234 53 53 LYS CB C 30.987 0.3 1 235 53 53 LYS N N 120.520 0.3 1 236 54 54 GLU H H 8.196 0.020 1 237 54 54 GLU C C 178.320 0.3 1 238 54 54 GLU CA C 59.125 0.3 1 239 54 54 GLU CB C 28.567 0.3 1 240 54 54 GLU N N 118.750 0.3 1 241 55 55 VAL H H 7.378 0.020 1 242 55 55 VAL C C 178.020 0.3 1 243 55 55 VAL CA C 65.631 0.3 1 244 55 55 VAL CB C 30.844 0.3 1 245 55 55 VAL N N 118.552 0.3 1 246 56 56 LEU H H 6.821 0.020 1 247 56 56 LEU C C 177.405 0.3 1 248 56 56 LEU CA C 57.553 0.3 1 249 56 56 LEU CB C 39.022 0.3 1 250 56 56 LEU N N 122.115 0.3 1 251 57 57 LEU H H 7.509 0.020 1 252 57 57 LEU C C 178.744 0.3 1 253 57 57 LEU CA C 57.354 0.3 1 254 57 57 LEU CB C 39.577 0.3 1 255 57 57 LEU N N 118.831 0.3 1 256 58 58 LYS H H 8.192 0.020 1 257 58 58 LYS C C 178.910 0.3 1 258 58 58 LYS CA C 59.981 0.3 1 259 58 58 LYS CB C 31.414 0.3 1 260 58 58 LYS N N 120.168 0.3 1 261 59 59 GLU H H 7.970 0.020 1 262 59 59 GLU C C 179.085 0.3 1 263 59 59 GLU CA C 59.263 0.3 1 264 59 59 GLU CB C 28.651 0.3 1 265 59 59 GLU N N 120.514 0.3 1 266 60 60 LEU H H 8.383 0.020 1 267 60 60 LEU C C 179.292 0.3 1 268 60 60 LEU CA C 57.383 0.3 1 269 60 60 LEU CB C 40.736 0.3 1 270 60 60 LEU N N 121.834 0.3 1 271 61 61 CYS H H 8.688 0.020 1 272 61 61 CYS C C 175.477 0.3 1 273 61 61 CYS CA C 64.376 0.3 1 274 61 61 CYS CB C 26.077 0.3 1 275 61 61 CYS N N 115.552 0.3 1 276 62 62 GLU H H 7.818 0.020 1 277 62 62 GLU C C 179.182 0.3 1 278 62 62 GLU CA C 58.687 0.3 1 279 62 62 GLU CB C 27.990 0.3 1 280 62 62 GLU N N 117.619 0.3 1 281 63 63 ASP H H 7.618 0.020 1 282 63 63 ASP C C 178.566 0.3 1 283 63 63 ASP CA C 56.720 0.3 1 284 63 63 ASP CB C 40.722 0.3 1 285 63 63 ASP N N 120.149 0.3 1 286 64 64 LEU H H 8.639 0.020 1 287 64 64 LEU C C 180.421 0.3 1 288 64 64 LEU CA C 57.355 0.3 1 289 64 64 LEU CB C 41.162 0.3 1 290 64 64 LEU N N 120.107 0.3 1 291 65 65 PHE H H 8.657 0.020 1 292 65 65 PHE C C 178.364 0.3 1 293 65 65 PHE CA C 58.655 0.3 1 294 65 65 PHE CB C 35.830 0.3 1 295 65 65 PHE N N 116.678 0.3 1 296 66 66 HIS H H 7.950 0.020 1 297 66 66 HIS C C 176.788 0.3 1 298 66 66 HIS CA C 58.931 0.3 1 299 66 66 HIS CB C 28.639 0.3 1 300 66 66 HIS N N 120.374 0.3 1 301 67 67 HIS H H 7.606 0.020 1 302 67 67 HIS C C 176.729 0.3 1 303 67 67 HIS CA C 57.383 0.3 1 304 67 67 HIS CB C 29.100 0.3 1 305 67 67 HIS N N 114.612 0.3 1 306 68 68 LEU H H 8.062 0.020 1 307 68 68 LEU C C 176.765 0.3 1 308 68 68 LEU CA C 56.886 0.3 1 309 68 68 LEU CB C 42.443 0.3 1 310 68 68 LEU N N 118.863 0.3 1 311 69 69 PHE H H 7.886 0.020 1 312 69 69 PHE C C 177.440 0.3 1 313 69 69 PHE CA C 57.798 0.3 1 314 69 69 PHE CB C 38.467 0.3 1 315 69 69 PHE N N 111.614 0.3 1 316 70 70 LYS H H 7.539 0.020 1 317 70 70 LYS C C 175.948 0.3 1 318 70 70 LYS CA C 55.421 0.3 1 319 70 70 LYS CB C 30.133 0.3 1 320 70 70 LYS N N 121.251 0.3 1 321 71 71 GLN H H 8.106 0.020 1 322 71 71 GLN C C 176.219 0.3 1 323 71 71 GLN CA C 54.978 0.3 1 324 71 71 GLN CB C 29.031 0.3 1 325 71 71 GLN N N 122.735 0.3 1 326 72 72 GLY H H 8.418 0.020 1 327 72 72 GLY C C 174.158 0.3 1 328 72 72 GLY CA C 44.917 0.3 1 329 72 72 GLY N N 110.017 0.3 1 330 73 73 ARG H H 8.095 0.020 1 331 73 73 ARG C C 176.350 0.3 1 332 73 73 ARG CA C 56.277 0.3 1 333 73 73 ARG CB C 29.564 0.3 1 334 73 73 ARG N N 119.584 0.3 1 335 74 74 ASP H H 8.561 0.020 1 336 74 74 ASP C C 175.437 0.3 1 337 74 74 ASP CA C 53.873 0.3 1 338 74 74 ASP CB C 39.526 0.3 1 339 74 74 ASP N N 119.208 0.3 1 340 75 75 VAL H H 7.268 0.020 1 341 75 75 VAL C C 176.895 0.3 1 342 75 75 VAL CA C 60.189 0.3 1 343 75 75 VAL CB C 32.695 0.3 1 344 75 75 VAL N N 116.863 0.3 1 345 76 76 THR H H 8.447 0.020 1 346 76 76 THR C C 174.999 0.3 1 347 76 76 THR CA C 61.087 0.3 1 348 76 76 THR CB C 69.981 0.3 1 349 76 76 THR N N 115.825 0.3 1 350 77 77 PHE H H 9.246 0.020 1 351 77 77 PHE C C 176.918 0.3 1 352 77 77 PHE CA C 60.949 0.3 1 353 77 77 PHE CB C 37.960 0.3 1 354 77 77 PHE N N 122.953 0.3 1 355 78 78 GLU H H 8.834 0.020 1 356 78 78 GLU C C 178.127 0.3 1 357 78 78 GLU CA C 60.396 0.3 1 358 78 78 GLU CB C 28.141 0.3 1 359 78 78 GLU N N 116.992 0.3 1 360 79 79 GLU H H 7.399 0.020 1 361 79 79 GLU C C 178.993 0.3 1 362 79 79 GLU CA C 58.516 0.3 1 363 79 79 GLU CB C 29.066 0.3 1 364 79 79 GLU N N 117.983 0.3 1 365 80 80 TYR H H 8.477 0.020 1 366 80 80 TYR C C 177.831 0.3 1 367 80 80 TYR CA C 59.014 0.3 1 368 80 80 TYR CB C 37.533 0.3 1 369 80 80 TYR N N 123.892 0.3 1 370 81 81 LEU H H 8.045 0.020 1 371 81 81 LEU C C 179.289 0.3 1 372 81 81 LEU CA C 56.731 0.3 1 373 81 81 LEU CB C 40.807 0.3 1 374 81 81 LEU N N 118.556 0.3 1 375 82 82 VAL H H 8.211 0.020 1 376 82 82 VAL C C 177.216 0.3 1 377 82 82 VAL CA C 66.809 0.3 1 378 82 82 VAL CB C 30.071 0.3 1 379 82 82 VAL N N 120.089 0.3 1 380 83 83 HIS H H 7.960 0.020 1 381 83 83 HIS C C 177.919 0.3 1 382 83 83 HIS CA C 59.097 0.3 1 383 83 83 HIS CB C 28.710 0.3 1 384 83 83 HIS N N 119.202 0.3 1 385 84 84 ILE H H 7.610 0.020 1 386 84 84 ILE C C 178.199 0.3 1 387 84 84 ILE CA C 64.929 0.3 1 388 84 84 ILE CB C 37.149 0.3 1 389 84 84 ILE N N 119.396 0.3 1 390 85 85 LEU H H 8.406 0.020 1 391 85 85 LEU C C 180.093 0.3 1 392 85 85 LEU CA C 58.240 0.3 1 393 85 85 LEU CB C 40.249 0.3 1 394 85 85 LEU N N 119.304 0.3 1 395 86 86 LYS H H 9.125 0.020 1 396 86 86 LYS C C 179.194 0.3 1 397 86 86 LYS CA C 58.820 0.3 1 398 86 86 LYS CB C 30.919 0.3 1 399 86 86 LYS N N 120.795 0.3 1 400 87 87 HIS H H 7.703 0.020 1 401 87 87 HIS C C 178.258 0.3 1 402 87 87 HIS CA C 59.792 0.3 1 403 87 87 HIS CB C 29.169 0.3 1 404 87 87 HIS N N 119.293 0.3 1 405 96 96 ALA H H 8.215 0.020 1 406 96 96 ALA C C 178.744 0.3 1 407 96 96 ALA CA C 54.481 0.3 1 408 96 96 ALA CB C 17.538 0.3 1 409 96 96 ALA N N 123.418 0.3 1 410 97 97 THR H H 7.520 0.020 1 411 97 97 THR C C 177.688 0.3 1 412 97 97 THR CA C 65.289 0.3 1 413 97 97 THR CB C 67.887 0.3 1 414 97 97 THR N N 114.837 0.3 1 415 98 98 LEU H H 7.770 0.020 1 416 98 98 LEU C C 179.230 0.3 1 417 98 98 LEU CA C 57.162 0.3 1 418 98 98 LEU CB C 39.383 0.3 1 419 98 98 LEU N N 121.170 0.3 1 420 99 99 LEU H H 7.612 0.020 1 421 99 99 LEU C C 178.211 0.3 1 422 99 99 LEU CA C 57.908 0.3 1 423 99 99 LEU CB C 40.664 0.3 1 424 99 99 LEU N N 122.020 0.3 1 425 100 100 LEU H H 8.104 0.020 1 426 100 100 LEU C C 177.429 0.3 1 427 100 100 LEU CA C 55.200 0.3 1 428 100 100 LEU CB C 39.903 0.3 1 429 100 100 LEU N N 116.198 0.3 1 430 101 101 SER H H 7.407 0.020 1 431 101 101 SER C C 174.870 0.3 1 432 101 101 SER CA C 59.338 0.3 1 433 101 101 SER CB C 63.793 0.3 1 434 101 101 SER N N 114.987 0.3 1 435 102 102 ASP H H 8.016 0.020 1 436 102 102 ASP C C 175.581 0.3 1 437 102 102 ASP CA C 55.365 0.3 1 438 102 102 ASP CB C 39.525 0.3 1 439 102 102 ASP N N 119.272 0.3 1 440 103 103 ASP H H 8.145 0.020 1 441 103 103 ASP C C 175.556 0.3 1 442 103 103 ASP CA C 52.601 0.3 1 443 103 103 ASP CB C 42.514 0.3 1 444 103 103 ASP N N 122.192 0.3 1 445 105 105 TYR H H 8.173 0.020 1 446 105 105 TYR C C 177.441 0.3 1 447 105 105 TYR CA C 61.916 0.3 1 448 105 105 TYR CB C 37.177 0.3 1 449 105 105 TYR N N 121.385 0.3 1 450 106 106 PHE H H 9.286 0.020 1 451 106 106 PHE C C 176.955 0.3 1 452 106 106 PHE CA C 62.386 0.3 1 453 106 106 PHE CB C 38.189 0.3 1 454 106 106 PHE N N 120.583 0.3 1 455 107 107 LEU H H 8.380 0.020 1 456 107 107 LEU C C 179.218 0.3 1 457 107 107 LEU CA C 57.798 0.3 1 458 107 107 LEU CB C 40.271 0.3 1 459 107 107 LEU N N 118.386 0.3 1 460 108 108 LEU H H 7.867 0.020 1 461 108 108 LEU C C 180.177 0.3 1 462 108 108 LEU CA C 57.549 0.3 1 463 108 108 LEU CB C 40.450 0.3 1 464 108 108 LEU N N 120.719 0.3 1 465 109 109 ARG H H 8.088 0.020 1 466 109 109 ARG C C 178.294 0.3 1 467 109 109 ARG CA C 56.582 0.3 1 468 109 109 ARG CB C 27.549 0.3 1 469 109 109 ARG N N 120.799 0.3 1 470 110 110 PHE H H 9.036 0.020 1 471 110 110 PHE C C 176.681 0.3 1 472 110 110 PHE CA C 59.042 0.3 1 473 110 110 PHE CB C 38.328 0.3 1 474 110 110 PHE N N 121.182 0.3 1 475 111 111 ARG H H 8.304 0.020 1 476 111 111 ARG C C 177.630 0.3 1 477 111 111 ARG CA C 59.594 0.3 1 478 111 111 ARG CB C 28.822 0.3 1 479 111 111 ARG N N 118.397 0.3 1 480 112 112 SER H H 7.653 0.020 1 481 112 112 SER C C 176.959 0.3 1 482 112 112 SER CA C 61.004 0.3 1 483 112 112 SER CB C 62.011 0.3 1 484 112 112 SER N N 113.768 0.3 1 485 113 113 GLU H H 7.832 0.020 1 486 113 113 GLU C C 179.425 0.3 1 487 113 113 GLU CA C 57.825 0.3 1 488 113 113 GLU CB C 27.429 0.3 1 489 113 113 GLU N N 122.198 0.3 1 490 114 114 LEU H H 8.004 0.020 1 491 114 114 LEU C C 180.142 0.3 1 492 114 114 LEU CA C 56.901 0.3 1 493 114 114 LEU CB C 41.660 0.3 1 494 114 114 LEU N N 118.644 0.3 1 495 115 115 GLU H H 8.434 0.020 1 496 115 115 GLU C C 176.400 0.3 1 497 115 115 GLU CA C 59.152 0.3 1 498 115 115 GLU CB C 27.998 0.3 1 499 115 115 GLU N N 121.625 0.3 1 500 116 116 HIS H H 7.433 0.020 1 501 116 116 HIS C C 176.007 0.3 1 502 116 116 HIS CA C 57.836 0.3 1 503 116 116 HIS CB C 28.961 0.3 1 504 116 116 HIS N N 114.817 0.3 1 505 117 117 ASP H H 8.272 0.020 1 506 117 117 ASP C C 176.659 0.3 1 507 117 117 ASP CA C 55.476 0.3 1 508 117 117 ASP CB C 42.075 0.3 1 509 117 117 ASP N N 115.273 0.3 1 510 118 118 VAL H H 8.069 0.020 1 511 118 118 VAL C C 175.210 0.3 1 512 118 118 VAL CA C 63.989 0.3 1 513 118 118 VAL CB C 32.798 0.3 1 514 118 118 VAL N N 119.293 0.3 1 515 119 119 TYR H H 8.360 0.020 1 516 119 119 TYR C C 179.206 0.3 1 517 119 119 TYR CA C 62.497 0.3 1 518 119 119 TYR N N 118.453 0.3 1 519 121 121 ARG H H 7.040 0.020 1 520 121 121 ARG C C 177.238 0.3 1 521 121 121 ARG CA C 57.751 0.3 1 522 121 121 ARG CB C 28.961 0.3 1 523 121 121 ARG N N 115.552 0.3 1 524 122 122 LEU H H 7.635 0.020 1 525 122 122 LEU C C 178.040 0.3 1 526 122 122 LEU CA C 57.577 0.3 1 527 122 122 LEU CB C 42.087 0.3 1 528 122 122 LEU N N 121.208 0.3 1 529 123 123 ARG H H 8.231 0.020 1 530 123 123 ARG C C 178.152 0.3 1 531 123 123 ARG CA C 57.714 0.3 1 532 123 123 ARG CB C 27.809 0.3 1 533 123 123 ARG N N 117.336 0.3 1 534 124 124 GLU H H 7.566 0.020 1 535 124 124 GLU C C 178.353 0.3 1 536 124 124 GLU CA C 58.035 0.3 1 537 124 124 GLU CB C 29.299 0.3 1 538 124 124 GLU N N 116.853 0.3 1 539 125 125 GLU H H 8.011 0.020 1 540 125 125 GLU C C 177.749 0.3 1 541 125 125 GLU CA C 57.411 0.3 1 542 125 125 GLU CB C 29.564 0.3 1 543 125 125 GLU N N 114.616 0.3 1 544 127 127 ILE H H 7.242 0.020 1 545 127 127 ILE C C 175.522 0.3 1 546 127 127 ILE CA C 58.035 0.3 1 547 127 127 ILE N N 119.855 0.3 1 548 128 128 THR H H 9.456 0.020 1 549 128 128 THR C C 175.498 0.3 1 550 128 128 THR CA C 61.802 0.3 1 551 128 128 THR CB C 69.625 0.3 1 552 128 128 THR N N 118.591 0.3 1 553 129 129 LYS H H 7.838 0.020 1 554 129 129 LYS C C 176.221 0.3 1 555 129 129 LYS CA C 55.697 0.3 1 556 129 129 LYS CB C 32.410 0.3 1 557 129 129 LYS N N 121.966 0.3 1 558 130 130 VAL H H 7.915 0.020 1 559 130 130 VAL C C 174.762 0.3 1 560 130 130 VAL CA C 59.990 0.3 1 561 130 130 VAL CB C 32.268 0.3 1 562 130 130 VAL N N 116.742 0.3 1 563 131 131 ASP H H 8.534 0.020 1 564 131 131 ASP C C 174.490 0.3 1 565 131 131 ASP CA C 52.822 0.3 1 566 131 131 ASP CB C 39.384 0.3 1 567 131 131 ASP N N 123.430 0.3 1 568 132 132 ILE H H 7.364 0.020 1 569 132 132 ILE C C 173.020 0.3 1 570 132 132 ILE CA C 56.419 0.3 1 571 132 132 ILE CB C 39.526 0.3 1 572 132 132 ILE N N 121.091 0.3 1 573 134 134 GLU H H 8.706 0.020 1 574 134 134 GLU C C 177.771 0.3 1 575 134 134 GLU CA C 58.876 0.3 1 576 134 134 GLU CB C 28.492 0.3 1 577 134 134 GLU N N 124.368 0.3 1 578 135 135 ASP H H 8.919 0.020 1 579 135 135 ASP C C 178.976 0.3 1 580 135 135 ASP CA C 56.471 0.3 1 581 135 135 ASP CB C 38.459 0.3 1 582 135 135 ASP N N 117.331 0.3 1 583 136 136 PHE H H 7.543 0.020 1 584 136 136 PHE C C 176.326 0.3 1 585 136 136 PHE CA C 59.843 0.3 1 586 136 136 PHE CB C 38.326 0.3 1 587 136 136 PHE N N 121.762 0.3 1 588 137 137 LEU H H 8.142 0.020 1 589 137 137 LEU C C 177.665 0.3 1 590 137 137 LEU CA C 57.770 0.3 1 591 137 137 LEU CB C 41.305 0.3 1 592 137 137 LEU N N 121.558 0.3 1 593 138 138 LYS H H 8.384 0.020 1 594 138 138 LYS C C 177.820 0.3 1 595 138 138 LYS CA C 59.263 0.3 1 596 138 138 LYS CB C 31.201 0.3 1 597 138 138 LYS N N 118.598 0.3 1 598 139 139 GLN H H 6.760 0.020 1 599 139 139 GLN C C 176.516 0.3 1 600 139 139 GLN CA C 57.107 0.3 1 601 139 139 GLN CB C 23.373 0.3 1 602 139 139 GLN N N 116.113 0.3 1 603 140 140 PHE H H 7.658 0.020 1 604 140 140 PHE C C 179.597 0.3 1 605 140 140 PHE CA C 60.009 0.3 1 606 140 140 PHE CB C 39.028 0.3 1 607 140 140 PHE N N 121.364 0.3 1 608 141 141 LEU H H 8.835 0.020 1 609 141 141 LEU C C 178.806 0.3 1 610 141 141 LEU CA C 57.825 0.3 1 611 141 141 LEU CB C 40.315 0.3 1 612 141 141 LEU N N 120.520 0.3 1 613 142 142 LEU H H 8.224 0.020 1 614 142 142 LEU C C 178.850 0.3 1 615 142 142 LEU CA C 57.609 0.3 1 616 142 142 LEU CB C 40.095 0.3 1 617 142 142 LEU N N 116.863 0.3 1 618 143 143 SER H H 8.368 0.020 1 619 143 143 SER C C 176.424 0.3 1 620 143 143 SER CA C 61.723 0.3 1 621 143 143 SER CB C 61.244 0.3 1 622 143 143 SER N N 114.267 0.3 1 623 144 144 SER H H 7.699 0.020 1 624 144 144 SER C C 177.676 0.3 1 625 144 144 SER CA C 61.550 0.3 1 626 144 144 SER N N 115.848 0.3 1 627 145 145 PHE H H 7.894 0.020 1 628 145 145 PHE C C 176.031 0.3 1 629 145 145 PHE CA C 61.946 0.3 1 630 145 145 PHE CB C 37.981 0.3 1 631 145 145 PHE N N 127.459 0.3 1 632 146 146 ILE H H 8.140 0.020 1 633 146 146 ILE C C 177.926 0.3 1 634 146 146 ILE CA C 65.924 0.3 1 635 146 146 ILE CB C 37.218 0.3 1 636 146 146 ILE N N 119.293 0.3 1 637 147 147 GLU H H 8.829 0.020 1 638 147 147 GLU C C 180.035 0.3 1 639 147 147 GLU CA C 58.074 0.3 1 640 147 147 GLU CB C 27.500 0.3 1 641 147 147 GLU N N 115.931 0.3 1 642 148 148 THR H H 7.760 0.020 1 643 148 148 THR C C 175.185 0.3 1 644 148 148 THR CA C 67.389 0.3 1 645 148 148 THR N N 120.385 0.3 1 646 149 149 LEU H H 7.750 0.020 1 647 149 149 LEU C C 178.187 0.3 1 648 149 149 LEU CA C 58.019 0.3 1 649 149 149 LEU CB C 40.757 0.3 1 650 149 149 LEU N N 123.236 0.3 1 651 150 150 LYS H H 8.144 0.020 1 652 150 150 LYS C C 177.820 0.3 1 653 150 150 LYS CA C 60.274 0.3 1 654 150 150 LYS CB C 32.054 0.3 1 655 150 150 LYS N N 116.562 0.3 1 656 151 151 TRP H H 8.113 0.020 1 657 151 151 TRP C C 178.842 0.3 1 658 151 151 TRP CA C 60.921 0.3 1 659 151 151 TRP CB C 27.365 0.3 1 660 151 151 TRP N N 119.777 0.3 1 661 152 152 TRP H H 8.852 0.020 1 662 152 152 TRP C C 177.926 0.3 1 663 152 152 TRP CA C 59.594 0.3 1 664 152 152 TRP CB C 28.133 0.3 1 665 152 152 TRP N N 122.841 0.3 1 666 153 153 LEU H H 7.990 0.020 1 667 153 153 LEU C C 178.566 0.3 1 668 153 153 LEU CA C 56.050 0.3 1 669 153 153 LEU CB C 40.807 0.3 1 670 153 153 LEU N N 115.090 0.3 1 671 154 154 HIS H H 7.543 0.020 1 672 154 154 HIS C C 175.485 0.3 1 673 154 154 HIS CA C 56.475 0.3 1 674 154 154 HIS CB C 29.235 0.3 1 675 154 154 HIS N N 115.739 0.3 1 676 155 155 GLN H H 7.360 0.020 1 677 155 155 GLN C C 175.818 0.3 1 678 155 155 GLN CA C 54.690 0.3 1 679 155 155 GLN CB C 27.572 0.3 1 680 155 155 GLN N N 119.816 0.3 1 681 156 156 ARG H H 8.108 0.020 1 682 156 156 ARG C C 176.910 0.3 1 683 156 156 ARG CA C 57.245 0.3 1 684 156 156 ARG CB C 28.994 0.3 1 685 156 156 ARG N N 122.149 0.3 1 686 157 157 GLN H H 7.985 0.020 1 687 157 157 GLN C C 175.137 0.3 1 688 157 157 GLN CA C 54.232 0.3 1 689 157 157 GLN CB C 27.287 0.3 1 690 157 157 GLN N N 118.895 0.3 1 691 158 158 LYS H H 8.090 0.020 1 692 158 158 LYS C C 177.333 0.3 1 693 158 158 LYS CA C 56.222 0.3 1 694 158 158 LYS CB C 32.339 0.3 1 695 158 158 LYS N N 123.279 0.3 1 696 159 159 MET H H 8.252 0.020 1 697 159 159 MET C C 176.835 0.3 1 698 159 159 MET CA C 55.172 0.3 1 699 159 159 MET CB C 33.904 0.3 1 700 159 159 MET N N 120.430 0.3 1 701 160 160 THR H H 9.081 0.020 1 702 160 160 THR C C 175.485 0.3 1 703 160 160 THR CA C 61.115 0.3 1 704 160 160 THR CB C 70.038 0.3 1 705 160 160 THR N N 115.178 0.3 1 706 161 161 VAL H H 8.953 0.020 1 707 161 161 VAL C C 176.551 0.3 1 708 161 161 VAL CA C 65.040 0.3 1 709 161 161 VAL CB C 30.335 0.3 1 710 161 161 VAL N N 119.678 0.3 1 711 162 162 GLU H H 8.698 0.020 1 712 162 162 GLU C C 179.401 0.3 1 713 162 162 GLU CA C 60.229 0.3 1 714 162 162 GLU CB C 27.358 0.3 1 715 162 162 GLU N N 117.335 0.3 1 716 163 163 ASP H H 7.553 0.020 1 717 163 163 ASP C C 175.522 0.3 1 718 163 163 ASP CA C 56.277 0.3 1 719 163 163 ASP CB C 38.387 0.3 1 720 163 163 ASP N N 121.622 0.3 1 721 164 164 LEU H H 7.988 0.020 1 722 164 164 LEU C C 178.661 0.3 1 723 164 164 LEU CA C 57.687 0.3 1 724 164 164 LEU CB C 40.522 0.3 1 725 164 164 LEU N N 120.982 0.3 1 726 165 165 LEU H H 7.770 0.020 1 727 165 165 LEU C C 177.676 0.3 1 728 165 165 LEU CA C 56.731 0.3 1 729 165 165 LEU CB C 40.451 0.3 1 730 165 165 LEU N N 115.930 0.3 1 731 166 166 LYS H H 7.452 0.020 1 732 166 166 LYS C C 180.497 0.3 1 733 166 166 LYS CA C 58.516 0.3 1 734 166 166 LYS CB C 30.489 0.3 1 735 166 166 LYS N N 118.786 0.3 1 736 167 167 TYR H H 8.296 0.020 1 737 167 167 TYR C C 176.694 0.3 1 738 167 167 TYR CA C 58.572 0.3 1 739 167 167 TYR CB C 33.679 0.3 1 740 167 167 TYR N N 121.328 0.3 1 741 168 168 TYR H H 8.340 0.020 1 742 168 168 TYR C C 176.386 0.3 1 743 168 168 TYR CA C 63.022 0.3 1 744 168 168 TYR CB C 37.747 0.3 1 745 168 168 TYR N N 120.334 0.3 1 746 169 169 LEU H H 8.706 0.020 1 747 169 169 LEU C C 179.585 0.3 1 748 169 169 LEU CA C 56.941 0.3 1 749 169 169 LEU CB C 39.241 0.3 1 750 169 169 LEU N N 116.859 0.3 1 751 170 170 THR H H 7.980 0.020 1 752 170 170 THR C C 176.007 0.3 1 753 170 170 THR CA C 65.716 0.3 1 754 170 170 THR CB C 67.956 0.3 1 755 170 170 THR N N 114.719 0.3 1 756 171 171 MET H H 7.323 0.020 1 757 171 171 MET C C 177.429 0.3 1 758 171 171 MET CA C 54.520 0.3 1 759 171 171 MET CB C 29.350 0.3 1 760 171 171 MET N N 118.647 0.3 1 761 172 172 VAL H H 7.223 0.020 1 762 172 172 VAL C C 175.663 0.3 1 763 172 172 VAL CA C 62.137 0.3 1 764 172 172 VAL CB C 31.698 0.3 1 765 172 172 VAL N N 111.147 0.3 1 766 173 173 GLU H H 7.585 0.020 1 767 173 173 GLU C C 176.113 0.3 1 768 173 173 GLU CA C 56.554 0.3 1 769 173 173 GLU CB C 28.781 0.3 1 770 173 173 GLU N N 119.869 0.3 1 771 174 174 ARG H H 8.575 0.020 1 772 174 174 ARG C C 179.821 0.3 1 773 174 174 ARG CA C 56.692 0.3 1 774 174 174 ARG CB C 30.631 0.3 1 775 174 174 ARG N N 127.927 0.3 1 stop_ save_