data_25685 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Transmembrane Electron Transporter CcdA ; _BMRB_accession_number 25685 _BMRB_flat_file_name bmr25685.str _Entry_type original _Submission_date 2015-07-01 _Accession_date 2015-07-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Target of the MPSbyNMR consortium of PSI-Biology' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chou James J. . 2 Williamson Jessica A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 158 "13C chemical shifts" 451 "15N chemical shifts" 156 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-02 original BMRB . stop_ _Original_release_date 2015-09-02 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of the Transmembrane Electron Transporter CcdA ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Williamson Jessica A. . 2 Cho Seung-Hyung . . 3 Ye Jiqing . . 4 Collet Jean-Francois . . 5 Beckwith Jonathan R. . 6 Chou James J. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Transmembrane Electron Transporter CcdA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $CcdA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CcdA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CcdA _Molecular_mass 20955.492 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 208 _Mol_residue_sequence ; GSTSQEQPTAQLMAFALGIL SVFSPAVLPVVPLIFAGSRG RALDAFLIVAGLTISMLILG YTASLFFGFFRVVAMLFLLI FALILLSDELDEKVSIFASR MTSGLSWKIQTLPSFFFGML LAFLWLPAILPFAGIAISQT LLSENPLVMLSYGLGMAVTI AAVFKMGEKFVKANFQLIRK VTGAIVLLYLAYFALTEVLL LEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 GLY 2 -8 SER 3 -7 THR 4 -6 SER 5 -5 GLN 6 -4 GLU 7 -3 GLN 8 -2 PRO 9 -1 THR 10 0 ALA 11 1 GLN 12 2 LEU 13 3 MET 14 4 ALA 15 5 PHE 16 6 ALA 17 7 LEU 18 8 GLY 19 9 ILE 20 10 LEU 21 11 SER 22 12 VAL 23 13 PHE 24 14 SER 25 15 PRO 26 16 ALA 27 17 VAL 28 18 LEU 29 19 PRO 30 20 VAL 31 21 VAL 32 22 PRO 33 23 LEU 34 24 ILE 35 25 PHE 36 26 ALA 37 27 GLY 38 28 SER 39 29 ARG 40 30 GLY 41 31 ARG 42 32 ALA 43 33 LEU 44 34 ASP 45 35 ALA 46 36 PHE 47 37 LEU 48 38 ILE 49 39 VAL 50 40 ALA 51 41 GLY 52 42 LEU 53 43 THR 54 44 ILE 55 45 SER 56 46 MET 57 47 LEU 58 48 ILE 59 49 LEU 60 50 GLY 61 51 TYR 62 52 THR 63 53 ALA 64 54 SER 65 55 LEU 66 56 PHE 67 57 PHE 68 58 GLY 69 59 PHE 70 60 PHE 71 61 ARG 72 62 VAL 73 63 VAL 74 64 ALA 75 65 MET 76 66 LEU 77 67 PHE 78 68 LEU 79 69 LEU 80 70 ILE 81 71 PHE 82 72 ALA 83 73 LEU 84 74 ILE 85 75 LEU 86 76 LEU 87 77 SER 88 78 ASP 89 79 GLU 90 80 LEU 91 81 ASP 92 82 GLU 93 83 LYS 94 84 VAL 95 85 SER 96 86 ILE 97 87 PHE 98 88 ALA 99 89 SER 100 90 ARG 101 91 MET 102 92 THR 103 93 SER 104 94 GLY 105 95 LEU 106 96 SER 107 97 TRP 108 98 LYS 109 99 ILE 110 100 GLN 111 101 THR 112 102 LEU 113 103 PRO 114 104 SER 115 105 PHE 116 106 PHE 117 107 PHE 118 108 GLY 119 109 MET 120 110 LEU 121 111 LEU 122 112 ALA 123 113 PHE 124 114 LEU 125 115 TRP 126 116 LEU 127 117 PRO 128 118 ALA 129 119 ILE 130 120 LEU 131 121 PRO 132 122 PHE 133 123 ALA 134 124 GLY 135 125 ILE 136 126 ALA 137 127 ILE 138 128 SER 139 129 GLN 140 130 THR 141 131 LEU 142 132 LEU 143 133 SER 144 134 GLU 145 135 ASN 146 136 PRO 147 137 LEU 148 138 VAL 149 139 MET 150 140 LEU 151 141 SER 152 142 TYR 153 143 GLY 154 144 LEU 155 145 GLY 156 146 MET 157 147 ALA 158 148 VAL 159 149 THR 160 150 ILE 161 151 ALA 162 152 ALA 163 153 VAL 164 154 PHE 165 155 LYS 166 156 MET 167 157 GLY 168 158 GLU 169 159 LYS 170 160 PHE 171 161 VAL 172 162 LYS 173 163 ALA 174 164 ASN 175 165 PHE 176 166 GLN 177 167 LEU 178 168 ILE 179 169 ARG 180 170 LYS 181 171 VAL 182 172 THR 183 173 GLY 184 174 ALA 185 175 ILE 186 176 VAL 187 177 LEU 188 178 LEU 189 179 TYR 190 180 LEU 191 181 ALA 192 182 TYR 193 183 PHE 194 184 ALA 195 185 LEU 196 186 THR 197 187 GLU 198 188 VAL 199 189 LEU 200 190 LEU 201 191 LEU 202 192 GLU 203 193 HIS 204 194 HIS 205 195 HIS 206 196 HIS 207 197 HIS 208 198 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 GB AAB90190 "cytochrome C-type biogenesis protein (ccdA) [Archaeoglobus fulgidus DSM 4304]" 90.87 190 98.94 98.94 7.48e-123 GB AIG97935 "Cytochrome c biogenesis protein [Archaeoglobus fulgidus DSM 8774]" 90.87 193 98.94 98.94 5.36e-123 REF WP_048064325 "hypothetical protein [Archaeoglobus fulgidus]" 90.87 193 98.94 98.94 5.36e-123 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CcdA euryarchaeotes 2234 Archaea . Archaeoglobus fulgidus 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 $CcdA 'recombinant technology' . Escherichia coli SEN212 pSC124 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The sample contains ~100 mM Foscholine-12 (DPC) as membrane mimetic for the membrane protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CcdA 0.8 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' dodecylphosphocholine 100 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'The sample contains ~100 mM Foscholine-12 (DPC) as membrane mimetic for the membrane protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CcdA 0.8 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' dodecylphosphocholine 100 mM '[U-99% 2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.38 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details 'Used for structure calculation' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details 'Used for NMR data processing' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details 'Used for NMR data collection' save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Used for backbone assignment' save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details 'Used for assigning NOEs' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Used for collecting triple resonance spectra' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Used for collecting NOE spectra' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_1 save_ save_3D_TROSY_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCA' _Sample_label $sample_1 save_ save_3D_TROSY_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CO)CA' _Sample_label $sample_1 save_ save_3D_TROSY_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CA)CO' _Sample_label $sample_1 save_ save_3D_TROSY_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCO' _Sample_label $sample_1 save_ save_3D_TROSY_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_2 save_ save_3D_15N-edited_NOESY_TROSY-HSQC_(60_ms_mix_time)_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY TROSY-HSQC (60 ms mix time)' _Sample_label $sample_2 save_ save_3D_15N-edited_NOESY_TROSY-HSQC_(120_ms_mix_time)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY TROSY-HSQC (120 ms mix time)' _Sample_label $sample_2 save_ save_3D_13C-edited_Methyl_NOESY_(150_ms_mix_time)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited Methyl NOESY (150 ms mix time)' _Sample_label $sample_2 save_ save_4D_double_15N-edited_NOESY_(200_ms_mix_time)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '4D double 15N-edited NOESY (200 ms mix time)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Used for all NMR measurements' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 0.05 M pH 6 0.1 pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_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 na C 13 'methyl carbon' ppm 0 na indirect . . . 0.251449530 TMS H 1 'methyl protons' ppm 0 external direct . . . 1 na N 15 nitrogen ppm 0 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_chem_shift_CcdA_reduced _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D TROSY HNCA' '3D TROSY HN(CO)CA' '3D TROSY HN(CA)CO' '3D TROSY HNCO' '3D TROSY HNCACB' '4D double 15N-edited NOESY (200 ms mix time)' '3D 15N-edited NOESY TROSY-HSQC (60 ms mix time)' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name entity _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 14 ALA H H 7.977 0.006 1 2 4 14 ALA C C 177.632 0.000 1 3 4 14 ALA CA C 55.117 0.001 1 4 4 14 ALA CB C 18.448 0.000 1 5 4 14 ALA N N 121.533 0.053 1 6 5 15 PHE H H 8.210 0.007 1 7 5 15 PHE CA C 60.759 0.000 1 8 5 15 PHE CB C 39.221 0.000 1 9 5 15 PHE N N 119.988 0.016 1 10 6 16 ALA H H 8.417 0.004 1 11 6 16 ALA C C 179.794 0.000 1 12 6 16 ALA CA C 55.619 0.000 1 13 6 16 ALA CB C 17.911 0.000 1 14 7 17 LEU H H 8.741 0.014 1 15 7 17 LEU C C 180.196 0.038 1 16 7 17 LEU CA C 57.528 0.102 1 17 7 17 LEU CB C 40.060 0.000 1 18 7 17 LEU N N 115.852 0.032 1 19 8 18 GLY H H 8.179 0.008 1 20 8 18 GLY C C 176.430 0.010 1 21 8 18 GLY CA C 46.960 0.079 1 22 8 18 GLY N N 110.199 0.047 1 23 9 19 ILE H H 7.788 0.004 1 24 9 19 ILE C C 178.143 0.004 1 25 9 19 ILE CA C 65.048 0.006 1 26 9 19 ILE CB C 36.841 0.000 1 27 9 19 ILE N N 122.346 0.023 1 28 10 20 LEU H H 8.044 0.006 1 29 10 20 LEU C C 179.501 0.024 1 30 10 20 LEU CA C 58.068 0.059 1 31 10 20 LEU CB C 40.776 0.000 1 32 10 20 LEU N N 117.560 0.039 1 33 11 21 SER H H 8.140 0.008 1 34 11 21 SER CA C 61.769 0.015 1 35 11 21 SER CB C 63.395 0.000 1 36 11 21 SER N N 113.830 0.026 1 37 12 22 VAL H H 7.587 0.008 1 38 12 22 VAL C C 176.753 0.028 1 39 12 22 VAL CA C 64.583 0.000 1 40 12 22 VAL CB C 31.067 0.000 1 41 12 22 VAL N N 121.343 0.039 1 42 13 23 PHE H H 7.474 0.008 1 43 13 23 PHE C C 177.349 0.035 1 44 13 23 PHE CA C 58.730 0.047 1 45 13 23 PHE CB C 39.785 0.000 1 46 13 23 PHE N N 115.225 0.034 1 47 14 24 SER H H 7.955 0.008 1 48 14 24 SER N N 116.075 0.042 1 49 15 25 PRO C C 177.590 0.000 1 50 15 25 PRO CA C 65.464 0.000 1 51 16 26 ALA H H 7.455 0.011 1 52 16 26 ALA C C 177.563 0.000 1 53 16 26 ALA CA C 53.010 0.058 1 54 16 26 ALA CB C 19.975 0.000 1 55 16 26 ALA N N 116.288 0.028 1 56 17 27 VAL H H 7.525 0.007 1 57 17 27 VAL CA C 63.117 0.012 1 58 17 27 VAL CB C 33.209 0.000 1 59 17 27 VAL N N 112.072 0.025 1 60 18 28 LEU H H 8.191 0.006 1 61 18 28 LEU CA C 58.971 0.000 1 62 18 28 LEU CB C 41.161 0.000 1 63 18 28 LEU N N 121.205 0.014 1 64 19 29 PRO C C 177.697 0.000 1 65 19 29 PRO CA C 65.181 0.000 1 66 20 30 VAL H H 7.571 0.004 1 67 20 30 VAL C C 177.137 0.000 1 68 20 30 VAL CA C 62.494 0.007 1 69 20 30 VAL CB C 31.677 0.000 1 70 20 30 VAL N N 111.723 0.030 1 71 21 31 VAL H H 7.732 0.004 1 72 21 31 VAL CA C 68.305 0.000 1 73 21 31 VAL N N 121.705 0.009 1 74 24 34 ILE C C 174.359 0.000 1 75 25 35 PHE H H 8.082 0.000 1 76 25 35 PHE C C 175.945 0.000 1 77 25 35 PHE CA C 60.544 0.000 1 78 25 35 PHE N N 120.132 0.021 1 79 26 36 ALA H H 7.539 0.000 1 80 26 36 ALA CB C 19.784 0.000 1 81 26 36 ALA N N 121.341 0.033 1 82 27 37 GLY H H 7.997 0.011 1 83 27 37 GLY C C 174.252 0.009 1 84 27 37 GLY CA C 45.474 0.061 1 85 27 37 GLY N N 107.530 0.039 1 86 28 38 SER H H 8.115 0.004 1 87 28 38 SER C C 175.759 0.000 1 88 28 38 SER CA C 58.526 0.000 1 89 28 38 SER CB C 64.373 0.000 1 90 28 38 SER N N 116.299 0.057 1 91 34 44 ASP C C 177.621 0.000 1 92 34 44 ASP CA C 57.082 0.059 1 93 35 45 ALA H H 8.090 0.008 1 94 35 45 ALA C C 179.168 0.016 1 95 35 45 ALA CA C 55.459 0.056 1 96 35 45 ALA CB C 18.819 0.000 1 97 35 45 ALA N N 120.662 0.050 1 98 36 46 PHE H H 8.227 0.005 1 99 36 46 PHE C C 177.057 0.040 1 100 36 46 PHE CA C 61.472 0.041 1 101 36 46 PHE CB C 38.860 0.000 1 102 36 46 PHE N N 117.638 0.028 1 103 37 47 LEU H H 8.588 0.009 1 104 37 47 LEU C C 179.798 0.021 1 105 37 47 LEU CA C 58.181 0.014 1 106 37 47 LEU CB C 40.835 0.000 1 107 37 47 LEU N N 119.312 0.021 1 108 38 48 ILE H H 7.932 0.004 1 109 38 48 ILE C C 177.597 0.000 1 110 38 48 ILE CA C 64.827 0.009 1 111 38 48 ILE CB C 36.321 0.000 1 112 38 48 ILE N N 119.057 0.086 1 113 39 49 VAL H H 7.922 0.006 1 114 39 49 VAL C C 179.533 0.010 1 115 39 49 VAL CA C 66.687 0.016 1 116 39 49 VAL CB C 30.598 0.006 1 117 39 49 VAL N N 118.758 0.007 1 118 40 50 ALA H H 9.091 0.009 1 119 40 50 ALA C C 179.200 0.026 1 120 40 50 ALA CA C 55.283 0.043 1 121 40 50 ALA CB C 17.197 0.000 1 122 40 50 ALA N N 125.385 0.082 1 123 41 51 GLY H H 8.565 0.009 1 124 41 51 GLY C C 176.171 0.001 1 125 41 51 GLY CA C 47.322 0.082 1 126 41 51 GLY N N 106.978 0.041 1 127 42 52 LEU H H 8.573 0.007 1 128 42 52 LEU C C 178.119 0.000 1 129 42 52 LEU CA C 58.523 0.000 1 130 42 52 LEU CB C 42.125 0.000 1 131 42 52 LEU N N 126.914 0.121 1 132 46 56 MET H H 8.589 0.009 1 133 46 56 MET C C 179.540 0.003 1 134 46 56 MET CA C 55.968 0.044 1 135 46 56 MET N N 121.710 0.043 1 136 47 57 LEU H H 8.769 0.010 1 137 47 57 LEU HA H 3.992 0.000 1 138 47 57 LEU C C 179.082 0.008 1 139 47 57 LEU CA C 58.157 0.051 1 140 47 57 LEU CB C 41.858 0.000 1 141 47 57 LEU N N 117.448 0.034 1 142 48 58 ILE H H 8.093 0.011 1 143 48 58 ILE C C 180.298 0.000 1 144 48 58 ILE CA C 65.627 0.036 1 145 48 58 ILE CB C 37.839 0.000 1 146 48 58 ILE N N 117.500 0.037 1 147 49 59 LEU H H 8.833 0.008 1 148 49 59 LEU C C 179.721 0.021 1 149 49 59 LEU CA C 58.788 0.062 1 150 49 59 LEU CB C 40.761 0.000 1 151 49 59 LEU N N 123.708 0.061 1 152 50 60 GLY H H 9.658 0.011 1 153 50 60 GLY C C 176.937 0.010 1 154 50 60 GLY CA C 47.821 0.086 1 155 50 60 GLY N N 109.284 0.044 1 156 51 61 TYR H H 8.795 0.007 1 157 51 61 TYR C C 177.102 0.027 1 158 51 61 TYR CA C 61.948 0.090 1 159 51 61 TYR CB C 38.871 0.000 1 160 51 61 TYR N N 125.640 0.035 1 161 52 62 THR H H 8.456 0.009 1 162 52 62 THR C C 176.969 0.000 1 163 52 62 THR CA C 67.972 0.000 1 164 52 62 THR N N 116.273 0.028 1 165 53 63 ALA H H 9.058 0.006 1 166 53 63 ALA C C 179.907 0.015 1 167 53 63 ALA CA C 55.722 0.032 1 168 53 63 ALA CB C 18.786 0.000 1 169 53 63 ALA N N 122.122 0.038 1 170 54 64 SER H H 8.040 0.009 1 171 54 64 SER C C 176.433 0.001 1 172 54 64 SER CA C 55.828 0.001 1 173 54 64 SER N N 115.434 0.020 1 174 55 65 LEU H H 8.255 0.004 1 175 55 65 LEU C C 178.789 0.024 1 176 55 65 LEU CA C 57.633 0.036 1 177 55 65 LEU CB C 41.293 0.000 1 178 55 65 LEU N N 123.045 0.031 1 179 56 66 PHE H H 7.590 0.007 1 180 56 66 PHE C C 177.507 0.011 1 181 56 66 PHE CA C 61.068 0.024 1 182 56 66 PHE CB C 40.107 0.000 1 183 56 66 PHE N N 114.426 0.034 1 184 57 67 PHE H H 8.514 0.005 1 185 57 67 PHE C C 176.203 0.037 1 186 57 67 PHE CA C 58.503 0.055 1 187 57 67 PHE CB C 41.114 0.000 1 188 57 67 PHE N N 114.701 0.037 1 189 58 68 GLY H H 7.998 0.007 1 190 58 68 GLY C C 174.240 0.007 1 191 58 68 GLY CA C 44.827 0.089 1 192 58 68 GLY N N 111.041 0.034 1 193 59 69 PHE H H 9.105 0.010 1 194 59 69 PHE C C 176.612 0.000 1 195 59 69 PHE CA C 61.598 0.027 1 196 59 69 PHE CB C 40.870 0.000 1 197 59 69 PHE N N 127.950 0.095 1 198 60 70 PHE H H 8.796 0.005 1 199 60 70 PHE C C 177.989 0.023 1 200 60 70 PHE CA C 61.517 0.009 1 201 60 70 PHE CB C 38.248 0.000 1 202 60 70 PHE N N 114.868 0.025 1 203 61 71 ARG H H 7.600 0.005 1 204 61 71 ARG C C 177.813 0.011 1 205 61 71 ARG CA C 60.497 0.091 1 206 61 71 ARG CB C 28.915 0.000 1 207 61 71 ARG N N 118.812 0.047 1 208 62 72 VAL H H 7.679 0.003 1 209 62 72 VAL C C 177.670 0.000 1 210 62 72 VAL CA C 66.749 0.050 1 211 62 72 VAL CB C 30.306 0.000 1 212 62 72 VAL N N 119.157 0.040 1 213 63 73 VAL H H 7.429 0.010 1 214 63 73 VAL C C 177.639 0.004 1 215 63 73 VAL CA C 66.836 0.003 1 216 63 73 VAL CB C 30.496 0.000 1 217 63 73 VAL N N 117.999 0.043 1 218 64 74 ALA H H 8.169 0.007 1 219 64 74 ALA C C 179.134 0.006 1 220 64 74 ALA CA C 55.618 0.061 1 221 64 74 ALA CB C 17.950 0.000 1 222 64 74 ALA N N 120.451 0.058 1 223 65 75 MET H H 7.857 0.006 1 224 65 75 MET C C 177.961 0.000 1 225 65 75 MET CA C 58.161 0.000 1 226 65 75 MET CB C 31.208 0.000 1 227 65 75 MET N N 116.532 0.043 1 228 66 76 LEU C C 179.022 0.000 1 229 66 76 LEU CA C 58.412 0.000 1 230 67 77 PHE H H 7.923 0.004 1 231 67 77 PHE C C 177.908 0.003 1 232 67 77 PHE CA C 62.402 0.025 1 233 67 77 PHE CB C 39.203 0.000 1 234 67 77 PHE N N 116.877 0.031 1 235 68 78 LEU H H 8.167 0.006 1 236 68 78 LEU C C 179.032 0.000 1 237 68 78 LEU CA C 58.397 0.000 1 238 68 78 LEU CB C 40.803 0.000 1 239 68 78 LEU N N 118.860 0.074 1 240 71 81 PHE H H 7.847 0.001 1 241 71 81 PHE C C 177.670 0.011 1 242 71 81 PHE CA C 60.528 0.000 1 243 71 81 PHE N N 120.700 0.003 1 244 72 82 ALA H H 8.533 0.007 1 245 72 82 ALA C C 178.944 0.008 1 246 72 82 ALA CA C 55.461 0.034 1 247 72 82 ALA CB C 17.829 0.000 1 248 72 82 ALA N N 120.506 0.047 1 249 73 83 LEU H H 8.458 0.006 1 250 73 83 LEU C C 180.831 0.008 1 251 73 83 LEU CA C 58.091 0.046 1 252 73 83 LEU CB C 41.082 0.000 1 253 73 83 LEU N N 115.071 0.029 1 254 74 84 ILE H H 8.220 0.009 1 255 74 84 ILE C C 178.287 0.012 1 256 74 84 ILE CA C 65.335 0.037 1 257 74 84 ILE CB C 37.453 0.000 1 258 74 84 ILE N N 121.365 0.038 1 259 75 85 LEU H H 7.866 0.014 1 260 75 85 LEU C C 177.548 0.024 1 261 75 85 LEU CA C 56.938 0.047 1 262 75 85 LEU CB C 41.541 0.000 1 263 75 85 LEU N N 119.200 0.031 1 264 76 86 LEU H H 7.432 0.004 1 265 76 86 LEU C C 176.889 0.016 1 266 76 86 LEU CA C 54.807 0.042 1 267 76 86 LEU CB C 41.830 0.018 1 268 76 86 LEU N N 116.338 0.032 1 269 77 87 SER H H 7.423 0.002 1 270 77 87 SER C C 174.752 0.008 1 271 77 87 SER CA C 58.967 0.018 1 272 77 87 SER CB C 64.686 0.000 1 273 77 87 SER N N 114.630 0.035 1 274 78 88 ASP H H 8.294 0.005 1 275 78 88 ASP C C 176.716 0.022 1 276 78 88 ASP CA C 54.848 0.031 1 277 78 88 ASP CB C 40.423 0.100 1 278 78 88 ASP N N 123.054 0.018 1 279 79 89 GLU H H 8.384 0.005 1 280 79 89 GLU C C 176.391 0.013 1 281 79 89 GLU CA C 56.258 0.013 1 282 79 89 GLU CB C 29.656 0.056 1 283 79 89 GLU N N 119.104 0.019 1 284 80 90 LEU H H 7.637 0.009 1 285 80 90 LEU C C 177.164 0.016 1 286 80 90 LEU CA C 54.670 0.000 1 287 80 90 LEU CB C 42.633 0.000 1 288 80 90 LEU N N 121.254 0.042 1 289 81 91 ASP H H 8.403 0.014 1 290 81 91 ASP C C 177.552 0.013 1 291 81 91 ASP CA C 55.110 0.041 1 292 81 91 ASP CB C 42.693 0.000 1 293 81 91 ASP N N 123.410 0.122 1 294 82 92 GLU H H 8.744 0.018 1 295 82 92 GLU C C 178.198 0.018 1 296 82 92 GLU CA C 59.221 0.018 1 297 82 92 GLU CB C 29.176 0.000 1 298 82 92 GLU N N 125.047 0.141 1 299 83 93 LYS H H 8.607 0.018 1 300 83 93 LYS C C 179.356 0.010 1 301 83 93 LYS CA C 59.170 0.030 1 302 83 93 LYS CB C 31.509 0.000 1 303 83 93 LYS N N 118.476 0.023 1 304 84 94 VAL H H 7.870 0.004 1 305 84 94 VAL C C 177.653 0.018 1 306 84 94 VAL CA C 65.416 0.059 1 307 84 94 VAL CB C 31.313 0.000 1 308 84 94 VAL N N 118.407 0.046 1 309 85 95 SER H H 8.083 0.004 1 310 85 95 SER C C 177.496 0.016 1 311 85 95 SER CA C 61.764 0.033 1 312 85 95 SER CB C 63.654 0.000 1 313 85 95 SER N N 116.146 0.022 1 314 86 96 ILE H H 8.102 0.010 1 315 86 96 ILE C C 178.698 0.016 1 316 86 96 ILE CA C 64.526 0.021 1 317 86 96 ILE CB C 37.393 0.000 1 318 86 96 ILE N N 122.570 0.023 1 319 87 97 PHE H H 7.719 0.003 1 320 87 97 PHE C C 177.671 0.003 1 321 87 97 PHE CA C 61.098 0.019 1 322 87 97 PHE CB C 39.151 0.000 1 323 87 97 PHE N N 121.340 0.072 1 324 88 98 ALA H H 8.679 0.008 1 325 88 98 ALA C C 180.030 0.002 1 326 88 98 ALA CA C 55.147 0.033 1 327 88 98 ALA CB C 19.053 0.000 1 328 88 98 ALA N N 120.921 0.024 1 329 89 99 SER H H 8.242 0.006 1 330 89 99 SER C C 177.040 0.003 1 331 89 99 SER CA C 61.314 0.005 1 332 89 99 SER CB C 63.371 0.015 1 333 89 99 SER N N 114.285 0.021 1 334 90 100 ARG H H 7.907 0.007 1 335 90 100 ARG C C 179.247 0.009 1 336 90 100 ARG CA C 58.444 0.044 1 337 90 100 ARG CB C 29.532 0.000 1 338 90 100 ARG N N 121.829 0.033 1 339 91 101 MET H H 7.930 0.005 1 340 91 101 MET C C 177.504 0.010 1 341 91 101 MET CA C 57.152 0.017 1 342 91 101 MET CB C 32.510 0.000 1 343 91 101 MET N N 117.124 0.053 1 344 92 102 THR H H 7.847 0.009 1 345 92 102 THR C C 176.367 0.000 1 346 92 102 THR CA C 63.564 0.053 1 347 92 102 THR N N 108.478 0.107 1 348 93 103 SER H H 7.732 0.008 1 349 93 103 SER C C 176.552 0.011 1 350 93 103 SER CA C 60.821 0.017 1 351 93 103 SER CB C 63.311 0.000 1 352 93 103 SER N N 117.950 0.038 1 353 94 104 GLY H H 8.419 0.014 1 354 94 104 GLY C C 175.198 0.010 1 355 94 104 GLY CA C 46.021 0.024 1 356 94 104 GLY N N 111.265 0.051 1 357 95 105 LEU H H 7.849 0.005 1 358 95 105 LEU C C 177.810 0.009 1 359 95 105 LEU CA C 56.012 0.010 1 360 95 105 LEU CB C 42.122 0.000 1 361 95 105 LEU N N 121.019 0.052 1 362 96 106 SER H H 8.349 0.006 1 363 96 106 SER C C 175.543 0.012 1 364 96 106 SER CA C 60.151 0.019 1 365 96 106 SER N N 115.465 0.039 1 366 97 107 TRP H H 7.723 0.003 1 367 97 107 TRP C C 176.973 0.019 1 368 97 107 TRP CA C 58.250 0.030 1 369 97 107 TRP CB C 28.899 0.000 1 370 97 107 TRP N N 121.711 0.050 1 371 98 108 LYS H H 7.855 0.003 1 372 98 108 LYS C C 178.021 0.006 1 373 98 108 LYS CA C 56.340 0.017 1 374 98 108 LYS CB C 31.933 0.000 1 375 98 108 LYS N N 119.868 0.048 1 376 99 109 ILE H H 8.069 0.007 1 377 99 109 ILE C C 176.769 0.000 1 378 99 109 ILE CA C 62.758 0.000 1 379 99 109 ILE CB C 37.809 0.000 1 380 99 109 ILE N N 120.044 0.032 1 381 100 110 GLN C C 176.315 0.000 1 382 100 110 GLN CA C 57.486 0.071 1 383 101 111 THR H H 7.508 0.007 1 384 101 111 THR C C 174.664 0.013 1 385 101 111 THR CA C 61.709 0.024 1 386 101 111 THR CB C 69.290 0.010 1 387 101 111 THR N N 109.873 0.116 1 388 102 112 LEU H H 7.569 0.015 1 389 102 112 LEU C C 174.681 0.000 1 390 102 112 LEU CA C 53.063 0.000 1 391 102 112 LEU CB C 41.139 0.000 1 392 102 112 LEU N N 124.434 0.030 1 393 103 113 PRO C C 178.076 0.000 1 394 103 113 PRO CA C 62.570 0.000 1 395 103 113 PRO CB C 31.534 0.000 1 396 104 114 SER H H 8.784 0.018 1 397 104 114 SER C C 176.432 0.000 1 398 104 114 SER CA C 61.976 0.061 1 399 104 114 SER CB C 63.611 0.000 1 400 104 114 SER N N 119.929 0.031 1 401 105 115 PHE H H 8.620 0.002 1 402 105 115 PHE C C 176.852 0.006 1 403 105 115 PHE CA C 60.162 0.069 1 404 105 115 PHE CB C 38.455 0.000 1 405 105 115 PHE N N 119.519 0.032 1 406 106 116 PHE H H 7.519 0.008 1 407 106 116 PHE C C 176.741 0.007 1 408 106 116 PHE CA C 61.421 0.020 1 409 106 116 PHE CB C 38.788 0.000 1 410 106 116 PHE N N 118.809 0.034 1 411 107 117 PHE H H 7.903 0.004 1 412 107 117 PHE C C 177.771 0.000 1 413 107 117 PHE CA C 61.099 0.068 1 414 107 117 PHE CB C 38.677 0.000 1 415 107 117 PHE N N 117.382 0.016 1 416 108 118 GLY H H 8.351 0.003 1 417 108 118 GLY C C 174.574 0.021 1 418 108 118 GLY CA C 47.508 0.041 1 419 108 118 GLY N N 105.340 0.034 1 420 109 119 MET H H 7.919 0.003 1 421 109 119 MET C C 177.522 0.021 1 422 109 119 MET CA C 58.658 0.009 1 423 109 119 MET CB C 32.106 0.000 1 424 109 119 MET N N 119.831 0.037 1 425 110 120 LEU H H 7.744 0.009 1 426 110 120 LEU C C 178.170 0.013 1 427 110 120 LEU CA C 57.941 0.012 1 428 110 120 LEU CB C 41.055 0.000 1 429 110 120 LEU N N 119.908 0.024 1 430 111 121 LEU H H 7.732 0.004 1 431 111 121 LEU C C 178.960 0.004 1 432 111 121 LEU CA C 57.366 0.095 1 433 111 121 LEU CB C 40.259 0.000 1 434 111 121 LEU N N 116.594 0.024 1 435 112 122 ALA H H 8.121 0.004 1 436 112 122 ALA C C 178.700 0.005 1 437 112 122 ALA CA C 55.432 0.023 1 438 112 122 ALA CB C 18.214 0.000 1 439 112 122 ALA N N 121.020 0.026 1 440 113 123 PHE H H 8.237 0.011 1 441 113 123 PHE C C 176.091 0.012 1 442 113 123 PHE CA C 61.388 0.019 1 443 113 123 PHE CB C 39.688 0.000 1 444 113 123 PHE N N 118.369 0.022 1 445 114 124 LEU H H 7.576 0.005 1 446 114 124 LEU C C 177.038 0.000 1 447 114 124 LEU CA C 56.358 0.021 1 448 114 124 LEU CB C 42.716 0.000 1 449 114 124 LEU N N 114.214 0.038 1 450 115 125 TRP H H 8.542 0.008 1 451 115 125 TRP C C 180.163 0.017 1 452 115 125 TRP CA C 55.930 0.057 1 453 115 125 TRP N N 112.667 0.042 1 454 116 126 LEU H H 8.996 0.004 1 455 116 126 LEU C C 175.953 0.000 1 456 116 126 LEU CA C 59.924 0.000 1 457 116 126 LEU CB C 39.097 0.000 1 458 116 126 LEU N N 122.144 0.033 1 459 117 127 PRO C C 174.220 0.000 1 460 117 127 PRO CA C 66.300 0.000 1 461 118 128 ALA H H 6.633 0.007 1 462 118 128 ALA C C 177.162 0.004 1 463 118 128 ALA CA C 52.670 0.056 1 464 118 128 ALA CB C 18.853 0.000 1 465 118 128 ALA N N 110.603 0.054 1 466 119 129 ILE H H 7.693 0.005 1 467 119 129 ILE CA C 63.703 0.000 1 468 119 129 ILE CB C 39.605 0.000 1 469 119 129 ILE N N 113.492 0.029 1 470 121 131 PRO C C 178.089 0.000 1 471 121 131 PRO CA C 66.004 0.054 1 472 122 132 PHE H H 6.846 0.007 1 473 122 132 PHE C C 177.713 0.007 1 474 122 132 PHE CA C 61.566 0.070 1 475 122 132 PHE CB C 38.983 0.000 1 476 122 132 PHE N N 113.797 0.044 1 477 123 133 ALA H H 8.411 0.007 1 478 123 133 ALA C C 179.318 0.000 1 479 123 133 ALA CA C 54.975 0.060 1 480 123 133 ALA CB C 17.881 0.000 1 481 123 133 ALA N N 121.512 0.022 1 482 124 134 GLY H H 8.455 0.004 1 483 124 134 GLY C C 175.410 0.001 1 484 124 134 GLY CA C 47.370 0.059 1 485 124 134 GLY N N 104.093 0.039 1 486 125 135 ILE H H 7.954 0.006 1 487 125 135 ILE C C 178.329 0.013 1 488 125 135 ILE CA C 64.412 0.011 1 489 125 135 ILE N N 121.895 0.046 1 490 126 136 ALA H H 8.142 0.005 1 491 126 136 ALA C C 180.341 0.005 1 492 126 136 ALA CA C 55.266 0.003 1 493 126 136 ALA CB C 18.226 0.000 1 494 126 136 ALA N N 122.768 0.074 1 495 127 137 ILE H H 8.335 0.010 1 496 127 137 ILE C C 177.993 0.005 1 497 127 137 ILE CA C 63.877 0.019 1 498 127 137 ILE CB C 37.657 0.000 1 499 127 137 ILE N N 116.752 0.043 1 500 128 138 SER H H 7.939 0.006 1 501 128 138 SER C C 175.796 0.014 1 502 128 138 SER CA C 61.818 0.008 1 503 128 138 SER N N 116.351 0.059 1 504 129 139 GLN H H 7.943 0.008 1 505 129 139 GLN C C 177.419 0.001 1 506 129 139 GLN CA C 57.106 0.024 1 507 129 139 GLN CB C 28.631 0.000 1 508 129 139 GLN N N 118.082 0.038 1 509 130 140 THR H H 7.686 0.006 1 510 130 140 THR C C 175.627 0.000 1 511 130 140 THR CA C 63.758 0.022 1 512 130 140 THR CB C 69.182 0.000 1 513 130 140 THR N N 113.484 0.041 1 514 131 141 LEU H H 8.071 0.007 1 515 131 141 LEU C C 177.522 0.021 1 516 131 141 LEU CA C 56.307 0.011 1 517 131 141 LEU CB C 41.711 0.000 1 518 131 141 LEU N N 121.347 0.027 1 519 132 142 LEU H H 7.810 0.005 1 520 132 142 LEU C C 177.461 0.002 1 521 132 142 LEU CA C 55.264 0.006 1 522 132 142 LEU CB C 41.613 0.000 1 523 132 142 LEU N N 118.162 0.035 1 524 133 143 SER H H 7.829 0.014 1 525 133 143 SER C C 174.363 0.003 1 526 133 143 SER CA C 59.019 0.007 1 527 133 143 SER CB C 64.634 0.000 1 528 133 143 SER N N 114.244 0.050 1 529 134 144 GLU H H 8.054 0.005 1 530 134 144 GLU C C 175.935 0.020 1 531 134 144 GLU CA C 56.301 0.035 1 532 134 144 GLU CB C 30.129 0.000 1 533 134 144 GLU N N 120.151 0.034 1 534 135 145 ASN H H 8.305 0.004 1 535 135 145 ASN C C 174.272 0.000 1 536 135 145 ASN CA C 51.390 0.000 1 537 135 145 ASN CB C 39.129 0.000 1 538 135 145 ASN N N 118.890 0.025 1 539 136 146 PRO C C 177.960 0.018 1 540 136 146 PRO CA C 64.530 0.023 1 541 136 146 PRO CB C 31.809 0.000 1 542 137 147 LEU H H 8.248 0.005 1 543 137 147 LEU C C 179.217 0.014 1 544 137 147 LEU CA C 57.039 0.031 1 545 137 147 LEU CB C 40.799 0.052 1 546 137 147 LEU N N 117.735 0.099 1 547 138 148 VAL H H 7.483 0.006 1 548 138 148 VAL C C 177.894 0.021 1 549 138 148 VAL CA C 64.727 0.012 1 550 138 148 VAL CB C 31.347 0.000 1 551 138 148 VAL N N 119.589 0.040 1 552 139 149 MET H H 7.837 0.006 1 553 139 149 MET C C 177.988 0.001 1 554 139 149 MET CA C 57.403 0.026 1 555 139 149 MET CB C 31.709 0.000 1 556 139 149 MET N N 119.431 0.052 1 557 140 150 LEU H H 7.926 0.004 1 558 140 150 LEU C C 177.916 0.010 1 559 140 150 LEU CA C 56.877 0.072 1 560 140 150 LEU CB C 41.491 0.078 1 561 140 150 LEU N N 119.686 0.048 1 562 141 151 SER H H 7.757 0.003 1 563 141 151 SER C C 176.030 0.007 1 564 141 151 SER CA C 60.425 0.003 1 565 141 151 SER CB C 63.956 0.000 1 566 141 151 SER N N 114.167 0.042 1 567 142 152 TYR H H 7.965 0.005 1 568 142 152 TYR C C 177.659 0.013 1 569 142 152 TYR CA C 59.673 0.027 1 570 142 152 TYR CB C 38.079 0.000 1 571 142 152 TYR N N 121.679 0.023 1 572 143 153 GLY H H 8.177 0.010 1 573 143 153 GLY C C 174.877 0.008 1 574 143 153 GLY CA C 46.343 0.025 1 575 143 153 GLY N N 107.396 0.033 1 576 144 154 LEU H H 8.055 0.010 1 577 144 154 LEU C C 178.504 0.014 1 578 144 154 LEU CA C 56.270 0.022 1 579 144 154 LEU CB C 41.662 0.000 1 580 144 154 LEU N N 120.477 0.053 1 581 145 155 GLY H H 8.066 0.004 1 582 145 155 GLY C C 175.375 0.007 1 583 145 155 GLY CA C 45.582 0.046 1 584 145 155 GLY N N 106.847 0.055 1 585 146 156 MET H H 8.157 0.004 1 586 146 156 MET C C 176.663 0.026 1 587 146 156 MET CA C 57.030 0.031 1 588 146 156 MET CB C 30.720 0.000 1 589 146 156 MET N N 120.376 0.061 1 590 147 157 ALA H H 8.336 0.008 1 591 147 157 ALA C C 178.917 0.011 1 592 147 157 ALA CA C 54.201 0.002 1 593 147 157 ALA CB C 18.810 0.000 1 594 147 157 ALA N N 123.038 0.031 1 595 148 158 VAL H H 7.908 0.008 1 596 148 158 VAL C C 176.891 0.015 1 597 148 158 VAL CA C 64.157 0.029 1 598 148 158 VAL CB C 31.529 0.000 1 599 148 158 VAL N N 117.795 0.076 1 600 149 159 THR H H 7.414 0.005 1 601 149 159 THR C C 176.054 0.000 1 602 149 159 THR CA C 63.308 0.001 1 603 149 159 THR N N 116.069 0.052 1 604 150 160 ILE H H 8.772 0.016 1 605 150 160 ILE C C 177.715 0.001 1 606 150 160 ILE CA C 64.319 0.041 1 607 150 160 ILE CB C 36.628 0.000 1 608 150 160 ILE N N 121.971 0.024 1 609 151 161 ALA H H 8.163 0.006 1 610 151 161 ALA C C 180.370 0.007 1 611 151 161 ALA CA C 55.336 0.014 1 612 151 161 ALA CB C 18.107 0.000 1 613 151 161 ALA N N 122.272 0.069 1 614 152 162 ALA H H 7.877 0.006 1 615 152 162 ALA C C 181.019 0.000 1 616 152 162 ALA CA C 54.944 0.081 1 617 152 162 ALA CB C 18.963 0.000 1 618 152 162 ALA N N 120.648 0.023 1 619 153 163 VAL H H 8.118 0.005 1 620 153 163 VAL C C 178.197 0.003 1 621 153 163 VAL CA C 66.289 0.030 1 622 153 163 VAL CB C 30.770 0.000 1 623 153 163 VAL N N 119.372 0.039 1 624 154 164 PHE H H 8.508 0.005 1 625 154 164 PHE C C 177.733 0.019 1 626 154 164 PHE CA C 61.412 0.026 1 627 154 164 PHE CB C 38.465 0.000 1 628 154 164 PHE N N 120.362 0.033 1 629 155 165 LYS H H 8.035 0.005 1 630 155 165 LYS C C 179.940 0.001 1 631 155 165 LYS CA C 58.969 0.084 1 632 155 165 LYS CB C 31.725 0.000 1 633 155 165 LYS N N 118.894 0.025 1 634 156 166 MET H H 8.014 0.003 1 635 156 166 MET C C 179.245 0.015 1 636 156 166 MET CA C 58.518 0.104 1 637 156 166 MET CB C 31.912 0.000 1 638 156 166 MET N N 118.853 0.072 1 639 157 167 GLY H H 8.614 0.008 1 640 157 167 GLY C C 174.637 0.019 1 641 157 167 GLY CA C 47.204 0.011 1 642 157 167 GLY N N 108.239 0.076 1 643 158 168 GLU H H 8.550 0.006 1 644 158 168 GLU C C 177.851 0.026 1 645 158 168 GLU CA C 60.203 0.025 1 646 158 168 GLU CB C 28.870 0.000 1 647 158 168 GLU N N 122.902 0.038 1 648 159 169 LYS H H 7.641 0.017 1 649 159 169 LYS C C 179.529 0.018 1 650 159 169 LYS CA C 59.419 0.058 1 651 159 169 LYS CB C 31.759 0.000 1 652 159 169 LYS N N 117.932 0.038 1 653 160 170 PHE H H 8.026 0.007 1 654 160 170 PHE C C 178.511 0.000 1 655 160 170 PHE CA C 61.580 0.025 1 656 160 170 PHE CB C 39.909 0.000 1 657 160 170 PHE N N 120.614 0.044 1 658 161 171 VAL H H 8.628 0.007 1 659 161 171 VAL C C 177.347 0.015 1 660 161 171 VAL CA C 66.121 0.062 1 661 161 171 VAL CB C 30.935 0.000 1 662 161 171 VAL N N 119.870 0.049 1 663 162 172 LYS H H 7.843 0.017 1 664 162 172 LYS C C 179.197 0.012 1 665 162 172 LYS CA C 60.037 0.034 1 666 162 172 LYS CB C 31.333 0.000 1 667 162 172 LYS N N 116.237 0.035 1 668 163 173 ALA H H 7.630 0.004 1 669 163 173 ALA C C 178.635 0.004 1 670 163 173 ALA CA C 53.681 0.029 1 671 163 173 ALA CB C 19.586 0.000 1 672 163 173 ALA N N 119.197 0.040 1 673 164 174 ASN H H 7.326 0.007 1 674 164 174 ASN C C 175.556 0.009 1 675 164 174 ASN CA C 52.267 0.015 1 676 164 174 ASN CB C 39.148 0.000 1 677 164 174 ASN N N 115.956 0.035 1 678 165 175 PHE H H 7.408 0.007 1 679 165 175 PHE C C 177.069 0.010 1 680 165 175 PHE CA C 62.921 0.038 1 681 165 175 PHE CB C 39.427 0.000 1 682 165 175 PHE N N 121.612 0.042 1 683 166 176 GLN H H 8.605 0.008 1 684 166 176 GLN C C 178.922 0.016 1 685 166 176 GLN CA C 59.262 0.009 1 686 166 176 GLN CB C 26.811 0.000 1 687 166 176 GLN N N 117.147 0.018 1 688 167 177 LEU H H 7.892 0.012 1 689 167 177 LEU C C 178.863 0.029 1 690 167 177 LEU CA C 58.039 0.002 1 691 167 177 LEU CB C 41.130 0.110 1 692 167 177 LEU N N 121.946 0.046 1 693 168 178 ILE H H 8.065 0.003 1 694 168 178 ILE C C 179.908 0.002 1 695 168 178 ILE CA C 63.886 0.052 1 696 168 178 ILE CB C 36.170 0.000 1 697 168 178 ILE N N 118.751 0.031 1 698 169 179 ARG H H 8.995 0.010 1 699 169 179 ARG C C 177.579 0.000 1 700 169 179 ARG CA C 60.306 0.030 1 701 169 179 ARG CB C 29.224 0.000 1 702 169 179 ARG N N 125.851 0.055 1 703 170 180 LYS H H 7.663 0.005 1 704 170 180 LYS C C 178.584 0.042 1 705 170 180 LYS CA C 60.293 0.036 1 706 170 180 LYS CB C 32.530 0.000 1 707 170 180 LYS N N 119.586 0.035 1 708 171 181 VAL H H 8.515 0.008 1 709 171 181 VAL C C 177.478 0.023 1 710 171 181 VAL CA C 66.641 0.000 1 711 171 181 VAL CB C 31.565 0.000 1 712 171 181 VAL N N 118.348 0.027 1 713 172 182 THR H H 8.416 0.000 1 714 172 182 THR C C 176.320 0.000 1 715 172 182 THR N N 115.172 0.005 1 716 173 183 GLY H H 8.505 0.010 1 717 173 183 GLY C C 174.138 0.005 1 718 173 183 GLY CA C 47.769 0.046 1 719 173 183 GLY N N 108.801 0.034 1 720 174 184 ALA H H 8.038 0.010 1 721 174 184 ALA C C 178.782 0.031 1 722 174 184 ALA CA C 55.604 0.049 1 723 174 184 ALA CB C 18.778 0.000 1 724 174 184 ALA N N 123.573 0.028 1 725 175 185 ILE H H 7.897 0.004 1 726 175 185 ILE C C 178.247 0.002 1 727 175 185 ILE CA C 65.412 0.005 1 728 175 185 ILE CB C 37.671 0.000 1 729 175 185 ILE N N 118.501 0.026 1 730 176 186 VAL H H 8.321 0.013 1 731 176 186 VAL C C 177.945 0.018 1 732 176 186 VAL CA C 67.761 0.030 1 733 176 186 VAL CB C 30.662 0.000 1 734 176 186 VAL N N 120.104 0.043 1 735 177 187 LEU H H 8.097 0.003 1 736 177 187 LEU C C 178.563 0.002 1 737 177 187 LEU CA C 58.094 0.030 1 738 177 187 LEU CB C 41.061 0.000 1 739 177 187 LEU N N 118.561 0.023 1 740 178 188 LEU H H 8.229 0.005 1 741 178 188 LEU C C 178.524 0.003 1 742 178 188 LEU CA C 57.767 0.031 1 743 178 188 LEU CB C 40.886 0.000 1 744 178 188 LEU N N 120.868 0.041 1 745 179 189 TYR H H 8.759 0.007 1 746 179 189 TYR C C 180.059 0.021 1 747 179 189 TYR CA C 63.844 0.021 1 748 179 189 TYR CB C 39.508 0.000 1 749 179 189 TYR N N 119.355 0.058 1 750 180 190 LEU H H 8.315 0.005 1 751 180 190 LEU C C 179.079 0.017 1 752 180 190 LEU CA C 58.879 0.020 1 753 180 190 LEU CB C 41.899 0.000 1 754 180 190 LEU N N 118.984 0.044 1 755 181 191 ALA H H 8.480 0.007 1 756 181 191 ALA C C 180.009 0.017 1 757 181 191 ALA CA C 55.700 0.031 1 758 181 191 ALA CB C 17.713 0.000 1 759 181 191 ALA N N 121.826 0.043 1 760 182 192 TYR H H 8.856 0.006 1 761 182 192 TYR CA C 59.038 0.048 1 762 182 192 TYR N N 118.039 0.032 1 763 183 193 PHE H H 9.764 0.012 1 764 183 193 PHE CA C 63.566 0.000 1 765 183 193 PHE N N 124.769 0.057 1 stop_ save_