data_30286 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the membrane electron transporter CcdA ; _BMRB_accession_number 30286 _BMRB_flat_file_name bmr30286.str _Entry_type original _Submission_date 2017-04-24 _Accession_date 2017-04-24 _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 Zhou Y. . . 2 Bushweller J. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 "13C chemical shifts" 509 "15N chemical shifts" 185 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-15 update BMRB 'update entry citation' 2018-01-25 original author 'original release' stop_ _Original_release_date 2017-04-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and elevator mechanism of the membrane electron transporter CcdA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29379172 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhou Y. . . 2 Bushweller J. H. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 25 _Journal_issue 2 _Journal_ISSN 1545-9985 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 169 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytochrome c-type biogenesis protein CcdA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 25292.143 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 232 _Mol_residue_sequence ; MSLSLTAAFLAGVLSFLSPC VLPLVPTYLFYLGGARGRPL FNALFFILGFGAVFFLLGLP FTLLGGLLFEHRQTLARVGG VVLVLFGLYMLGLRPRWGVS LRYEGETSRPLGAFLLGATL ALGWTPCIGPILGAILTLTA VGGGVGFLLAYILGLAVPFF VVALFADRIKGWLRRAGRIS HYVEVLAGVVLVLVGVLLFT GTFTALNTFFLRITPEWLQR YLPSHHHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LEU 4 SER 5 LEU 6 THR 7 ALA 8 ALA 9 PHE 10 LEU 11 ALA 12 GLY 13 VAL 14 LEU 15 SER 16 PHE 17 LEU 18 SER 19 PRO 20 CYS 21 VAL 22 LEU 23 PRO 24 LEU 25 VAL 26 PRO 27 THR 28 TYR 29 LEU 30 PHE 31 TYR 32 LEU 33 GLY 34 GLY 35 ALA 36 ARG 37 GLY 38 ARG 39 PRO 40 LEU 41 PHE 42 ASN 43 ALA 44 LEU 45 PHE 46 PHE 47 ILE 48 LEU 49 GLY 50 PHE 51 GLY 52 ALA 53 VAL 54 PHE 55 PHE 56 LEU 57 LEU 58 GLY 59 LEU 60 PRO 61 PHE 62 THR 63 LEU 64 LEU 65 GLY 66 GLY 67 LEU 68 LEU 69 PHE 70 GLU 71 HIS 72 ARG 73 GLN 74 THR 75 LEU 76 ALA 77 ARG 78 VAL 79 GLY 80 GLY 81 VAL 82 VAL 83 LEU 84 VAL 85 LEU 86 PHE 87 GLY 88 LEU 89 TYR 90 MET 91 LEU 92 GLY 93 LEU 94 ARG 95 PRO 96 ARG 97 TRP 98 GLY 99 VAL 100 SER 101 LEU 102 ARG 103 TYR 104 GLU 105 GLY 106 GLU 107 THR 108 SER 109 ARG 110 PRO 111 LEU 112 GLY 113 ALA 114 PHE 115 LEU 116 LEU 117 GLY 118 ALA 119 THR 120 LEU 121 ALA 122 LEU 123 GLY 124 TRP 125 THR 126 PRO 127 CYS 128 ILE 129 GLY 130 PRO 131 ILE 132 LEU 133 GLY 134 ALA 135 ILE 136 LEU 137 THR 138 LEU 139 THR 140 ALA 141 VAL 142 GLY 143 GLY 144 GLY 145 VAL 146 GLY 147 PHE 148 LEU 149 LEU 150 ALA 151 TYR 152 ILE 153 LEU 154 GLY 155 LEU 156 ALA 157 VAL 158 PRO 159 PHE 160 PHE 161 VAL 162 VAL 163 ALA 164 LEU 165 PHE 166 ALA 167 ASP 168 ARG 169 ILE 170 LYS 171 GLY 172 TRP 173 LEU 174 ARG 175 ARG 176 ALA 177 GLY 178 ARG 179 ILE 180 SER 181 HIS 182 TYR 183 VAL 184 GLU 185 VAL 186 LEU 187 ALA 188 GLY 189 VAL 190 VAL 191 LEU 192 VAL 193 LEU 194 VAL 195 GLY 196 VAL 197 LEU 198 LEU 199 PHE 200 THR 201 GLY 202 THR 203 PHE 204 THR 205 ALA 206 LEU 207 ASN 208 THR 209 PHE 210 PHE 211 LEU 212 ARG 213 ILE 214 THR 215 PRO 216 GLU 217 TRP 218 LEU 219 GLN 220 ARG 221 TYR 222 LEU 223 PRO 224 SER 225 HIS 226 HIS 227 HIS 228 HIS 229 HIS 230 HIS 231 HIS 232 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Thermus thermophilus' 300852 Bacteria . Thermus thermophilus 'HB8 / ATCC 27634 / DSM 579' TTHA1409 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . pET22b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Saveframe_category sample _Sample_type micelle _Details ; 0.37 mM [U-13C; U-15N; U-2H] CcdA, 25 mM sodium acetate, 25 mM potassium phosphate, 50 mM sodium chloride, 0.05 % sodium azide, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.37 mM '[U-13C; U-15N; U-2H]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium acetate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type micelle _Details ; 0.7 mM [U-15N; U-2H] CcdA, 25 mM sodium acetate, 25 mM potassium phosphate, 50 mM sodium chloride, 0.05 % sodium azide, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM '[U-15N; U-2H]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium acetate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type micelle _Details ; 0.7 mM [U-15N; U-2H] CcdA, 25 mM sodium acetate, 25 mM potassium phosphate, 50 mM sodium chloride, 0.05 % sodium azide, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM '[U-15N; U-2H]' 'potassium phosphate' 25 mM 'natural abundance' 'sodium acetate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type micelle _Details ; 0.2 mM [U-15N] CcdA single Cys mutants labeled with MTSL, 25 mM sodium acetate, 25 mM potassium phosphate, 50 mM sodium chloride, 0.05 % sodium azide, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM [U-15N] 'potassium phosphate' 25 mM 'natural abundance' 'sodium acetate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS-N _Version . loop_ _Vendor _Address _Electronic_address 'Yang Shen, and Ad Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.39 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name XPLOR-NIH _Version 2.39 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _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_2 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 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' 100 . mM pH 5.5 . pH pressure 1 . atm temperature 343 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.101329118 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 LEU C C 178.0755 0.012 1 2 3 3 LEU CA C 57.3567 0.012 1 3 4 4 SER H H 8.0567 0.007 1 4 4 4 SER C C 175.8908 0.012 1 5 4 4 SER CA C 61.0398 0.012 1 6 4 4 SER N N 114.8515 0.086 1 7 5 5 LEU H H 7.8359 0.007 1 8 5 5 LEU C C 178.8969 0.012 1 9 5 5 LEU CA C 57.6922 0.012 1 10 5 5 LEU N N 121.4909 0.086 1 11 6 6 THR H H 7.7679 0.007 1 12 6 6 THR C C 176.1707 0.012 1 13 6 6 THR CA C 67.1206 0.012 1 14 6 6 THR N N 114.9943 0.086 1 15 7 7 ALA H H 8.1286 0.007 1 16 7 7 ALA C C 178.3933 0.012 1 17 7 7 ALA CA C 55.1229 0.012 1 18 7 7 ALA CB C 17.0440 0.012 1 19 7 7 ALA N N 123.1655 0.086 1 20 8 8 ALA H H 7.5572 0.007 1 21 8 8 ALA C C 178.7050 0.012 1 22 8 8 ALA CA C 55.2792 0.012 1 23 8 8 ALA CB C 17.2805 0.012 1 24 8 8 ALA N N 119.7418 0.086 1 25 9 9 PHE H H 7.8860 0.007 1 26 9 9 PHE C C 178.1645 0.012 1 27 9 9 PHE CA C 60.3629 0.012 1 28 9 9 PHE CB C 38.5869 0.012 1 29 9 9 PHE N N 118.2186 0.086 1 30 10 10 LEU H H 8.5266 0.007 1 31 10 10 LEU C C 178.4125 0.012 1 32 10 10 LEU CA C 57.2785 0.012 1 33 10 10 LEU CB C 40.0556 0.012 1 34 10 10 LEU N N 119.4293 0.086 1 35 11 11 ALA H H 8.4709 0.007 1 36 11 11 ALA C C 180.2336 0.012 1 37 11 11 ALA CA C 54.7775 0.012 1 38 11 11 ALA CB C 15.8886 0.012 1 39 11 11 ALA N N 120.5532 0.086 1 40 12 12 GLY H H 8.0146 0.007 1 41 12 12 GLY C C 173.9876 0.012 1 42 12 12 GLY CA C 47.6042 0.012 1 43 12 12 GLY N N 111.9927 0.086 1 44 13 13 VAL H H 7.3699 0.007 1 45 13 13 VAL C C 178.5202 0.012 1 46 13 13 VAL CA C 65.9506 0.012 1 47 13 13 VAL CB C 29.7855 0.012 1 48 13 13 VAL N N 122.6898 0.086 1 49 14 14 LEU H H 8.1765 0.007 1 50 14 14 LEU C C 178.6482 0.012 1 51 14 14 LEU CA C 56.8611 0.012 1 52 14 14 LEU CB C 40.1155 0.012 1 53 14 14 LEU N N 115.5462 0.086 1 54 15 15 SER H H 7.5837 0.007 1 55 15 15 SER C C 174.8875 0.012 1 56 15 15 SER CA C 62.3237 0.012 1 57 15 15 SER N N 114.1932 0.086 1 58 16 16 PHE H H 7.5027 0.007 1 59 16 16 PHE C C 172.6395 0.012 1 60 16 16 PHE CA C 59.9424 0.012 1 61 16 16 PHE CB C 39.2596 0.012 1 62 16 16 PHE N N 123.7369 0.086 1 63 17 17 LEU H H 6.9335 0.007 1 64 17 17 LEU C C 175.1984 0.012 1 65 17 17 LEU CA C 53.6452 0.012 1 66 17 17 LEU CB C 39.8268 0.012 1 67 17 17 LEU N N 111.6086 0.086 1 68 18 18 SER H H 7.1503 0.007 1 69 18 18 SER CA C 56.6316 0.012 1 70 18 18 SER CB C 62.9404 0.012 1 71 18 18 SER N N 111.9611 0.086 1 72 20 20 CYS H H 7.0656 0.007 1 73 20 20 CYS CA C 55.9177 0.012 1 74 20 20 CYS N N 108.2934 0.086 1 75 23 23 PRO C C 176.5423 0.012 1 76 23 23 PRO CA C 63.5686 0.012 1 77 24 24 LEU H H 7.2369 0.007 1 78 24 24 LEU C C 178.7556 0.012 1 79 24 24 LEU CA C 58.8881 0.012 1 80 24 24 LEU CB C 39.0081 0.012 1 81 24 24 LEU N N 120.6852 0.086 1 82 25 25 VAL H H 8.0735 0.007 1 83 25 25 VAL CA C 68.4179 0.012 1 84 25 25 VAL N N 122.2736 0.086 1 85 26 26 PRO C C 176.6897 0.012 1 86 27 27 THR H H 7.2853 0.007 1 87 27 27 THR C C 175.5878 0.012 1 88 27 27 THR CA C 67.2805 0.012 1 89 27 27 THR N N 112.2731 0.086 1 90 28 28 TYR H H 7.6156 0.007 1 91 28 28 TYR C C 175.9450 0.012 1 92 28 28 TYR CA C 60.3884 0.012 1 93 28 28 TYR N N 122.1697 0.086 1 94 29 29 LEU H H 8.0479 0.007 1 95 29 29 LEU C C 178.6614 0.012 1 96 29 29 LEU CA C 57.7462 0.012 1 97 29 29 LEU CB C 41.1037 0.012 1 98 29 29 LEU N N 118.3700 0.086 1 99 30 30 PHE H H 8.3240 0.007 1 100 30 30 PHE C C 178.2471 0.012 1 101 30 30 PHE CA C 60.3786 0.012 1 102 30 30 PHE N N 117.6581 0.086 1 103 31 31 TYR H H 8.1449 0.007 1 104 31 31 TYR C C 177.2734 0.012 1 105 31 31 TYR CA C 61.4194 0.012 1 106 31 31 TYR CB C 37.6189 0.012 1 107 31 31 TYR N N 120.1364 0.086 1 108 32 32 LEU H H 7.8742 0.007 1 109 32 32 LEU C C 179.2730 0.012 1 110 32 32 LEU CA C 56.7161 0.012 1 111 32 32 LEU CB C 40.9789 0.012 1 112 32 32 LEU N N 117.4006 0.086 1 113 33 33 GLY H H 7.8705 0.007 1 114 33 33 GLY C C 173.9894 0.012 1 115 33 33 GLY CA C 45.8418 0.012 1 116 33 33 GLY N N 103.9780 0.086 1 117 34 34 GLY H H 7.5643 0.007 1 118 34 34 GLY C C 173.7959 0.012 1 119 34 34 GLY CA C 44.7734 0.012 1 120 34 34 GLY N N 106.8676 0.086 1 121 35 35 ALA H H 7.5548 0.007 1 122 35 35 ALA CA C 52.0999 0.012 1 123 35 35 ALA N N 123.5919 0.086 1 124 39 39 PRO C C 178.1358 0.012 1 125 39 39 PRO CA C 65.6284 0.012 1 126 40 40 LEU H H 8.2975 0.007 1 127 40 40 LEU C C 177.9148 0.012 1 128 40 40 LEU CA C 57.7443 0.012 1 129 40 40 LEU CB C 40.8781 0.012 1 130 40 40 LEU N N 116.1061 0.086 1 131 41 41 PHE H H 7.2527 0.007 1 132 41 41 PHE C C 177.2490 0.012 1 133 41 41 PHE CA C 59.9849 0.012 1 134 41 41 PHE N N 117.1039 0.086 1 135 42 42 ASN H H 7.8580 0.007 1 136 42 42 ASN C C 177.5520 0.012 1 137 42 42 ASN CA C 56.3485 0.012 1 138 42 42 ASN CB C 37.9415 0.012 1 139 42 42 ASN N N 116.8150 0.086 1 140 43 43 ALA H H 8.4598 0.007 1 141 43 43 ALA C C 179.0703 0.012 1 142 43 43 ALA CA C 55.1031 0.012 1 143 43 43 ALA CB C 17.0570 0.012 1 144 43 43 ALA N N 121.8140 0.086 1 145 44 44 LEU H H 7.6560 0.007 1 146 44 44 LEU C C 177.9063 0.012 1 147 44 44 LEU CA C 57.9715 0.012 1 148 44 44 LEU CB C 39.8956 0.012 1 149 44 44 LEU N N 116.7985 0.086 1 150 45 45 PHE H H 7.4809 0.007 1 151 45 45 PHE C C 177.2253 0.012 1 152 45 45 PHE CA C 62.4682 0.012 1 153 45 45 PHE CB C 38.9219 0.012 1 154 45 45 PHE N N 116.3185 0.086 1 155 46 46 PHE H H 7.9626 0.007 1 156 46 46 PHE C C 176.5430 0.012 1 157 46 46 PHE CA C 60.9953 0.012 1 158 46 46 PHE CB C 38.4980 0.012 1 159 46 46 PHE N N 121.8006 0.086 1 160 47 47 ILE H H 8.0265 0.007 1 161 47 47 ILE C C 177.4815 0.012 1 162 47 47 ILE CA C 62.8638 0.012 1 163 47 47 ILE N N 119.2602 0.086 1 164 48 48 LEU H H 7.9538 0.007 1 165 48 48 LEU C C 177.6024 0.012 1 166 48 48 LEU CA C 57.4078 0.012 1 167 48 48 LEU N N 119.2658 0.086 1 168 49 49 GLY H H 7.6272 0.007 1 169 49 49 GLY C C 174.3845 0.012 1 170 49 49 GLY CA C 46.8911 0.012 1 171 49 49 GLY N N 107.0665 0.086 1 172 50 50 PHE H H 7.2512 0.007 1 173 50 50 PHE C C 177.1502 0.012 1 174 50 50 PHE CA C 58.6065 0.012 1 175 50 50 PHE N N 118.0556 0.086 1 176 51 51 GLY C C 174.6092 0.012 1 177 51 51 GLY CA C 46.8572 0.012 1 178 52 52 ALA H H 8.4436 0.007 1 179 52 52 ALA C C 179.0866 0.012 1 180 52 52 ALA CA C 55.2247 0.012 1 181 52 52 ALA CB C 16.6651 0.012 1 182 52 52 ALA N N 122.3161 0.086 1 183 53 53 VAL H H 6.8903 0.007 1 184 53 53 VAL C C 177.4011 0.012 1 185 53 53 VAL CA C 66.8838 0.012 1 186 53 53 VAL CB C 29.7147 0.012 1 187 53 53 VAL N N 115.7539 0.086 1 188 54 54 PHE C C 177.4824 0.012 1 189 54 54 PHE CA C 59.8613 0.012 1 190 55 55 PHE H H 8.3271 0.007 1 191 55 55 PHE C C 176.8886 0.012 1 192 55 55 PHE CA C 61.4277 0.012 1 193 55 55 PHE CB C 39.2533 0.012 1 194 55 55 PHE N N 117.1849 0.086 1 195 56 56 LEU H H 8.0105 0.007 1 196 56 56 LEU C C 177.7032 0.012 1 197 56 56 LEU CA C 57.5455 0.012 1 198 56 56 LEU N N 117.4503 0.086 1 199 57 57 LEU C C 177.6996 0.012 1 200 57 57 LEU CA C 55.4476 0.012 1 201 58 58 GLY H H 7.8158 0.007 1 202 58 58 GLY C C 177.8273 0.012 1 203 58 58 GLY CA C 46.0423 0.012 1 204 58 58 GLY N N 104.5891 0.086 1 205 59 59 LEU H H 7.9844 0.007 1 206 59 59 LEU CA C 56.0072 0.012 1 207 59 59 LEU N N 114.3169 0.086 1 208 60 60 PRO C C 176.9339 0.012 1 209 60 60 PRO CA C 64.9302 0.012 1 210 61 61 PHE H H 7.3618 0.007 1 211 61 61 PHE C C 176.6644 0.012 1 212 61 61 PHE CA C 59.5209 0.012 1 213 61 61 PHE N N 115.5702 0.086 1 214 62 62 THR H H 7.7328 0.007 1 215 62 62 THR C C 175.7129 0.012 1 216 62 62 THR CA C 63.8227 0.012 1 217 62 62 THR N N 112.0420 0.086 1 218 63 63 LEU H H 7.8162 0.007 1 219 63 63 LEU C C 177.7960 0.012 1 220 63 63 LEU CA C 56.5161 0.012 1 221 63 63 LEU CB C 41.7064 0.012 1 222 63 63 LEU N N 120.8408 0.086 1 223 64 64 LEU H H 7.7915 0.007 1 224 64 64 LEU C C 177.8003 0.012 1 225 64 64 LEU CA C 55.1177 0.012 1 226 64 64 LEU CB C 41.2703 0.012 1 227 64 64 LEU N N 117.3639 0.086 1 228 65 65 GLY H H 7.7610 0.007 1 229 65 65 GLY C C 175.1691 0.012 1 230 65 65 GLY CA C 46.5445 0.012 1 231 65 65 GLY N N 107.2400 0.086 1 232 66 66 GLY H H 8.0470 0.007 1 233 66 66 GLY C C 175.1426 0.012 1 234 66 66 GLY CA C 45.9258 0.012 1 235 66 66 GLY N N 108.3694 0.086 1 236 67 67 LEU H H 7.6307 0.007 1 237 67 67 LEU C C 178.0127 0.012 1 238 67 67 LEU CA C 56.5246 0.012 1 239 67 67 LEU CB C 41.6744 0.012 1 240 67 67 LEU N N 121.2045 0.086 1 241 68 68 LEU H H 7.9240 0.007 1 242 68 68 LEU CA C 56.1770 0.012 1 243 68 68 LEU CB C 40.5480 0.012 1 244 68 68 LEU N N 118.2390 0.086 1 245 69 69 PHE C C 177.8917 0.012 1 246 69 69 PHE CA C 60.2286 0.012 1 247 70 70 GLU H H 8.3485 0.007 1 248 70 70 GLU C C 177.7112 0.012 1 249 70 70 GLU CA C 58.2154 0.012 1 250 70 70 GLU N N 119.4020 0.086 1 251 73 73 GLN H H 7.9829 0.007 1 252 73 73 GLN C C 178.1365 0.012 1 253 73 73 GLN CA C 58.5428 0.012 1 254 73 73 GLN N N 116.2188 0.086 1 255 74 74 THR H H 7.6189 0.007 1 256 74 74 THR C C 176.0724 0.012 1 257 74 74 THR CA C 66.5537 0.012 1 258 74 74 THR N N 117.2025 0.086 1 259 75 75 LEU H H 7.8572 0.007 1 260 75 75 LEU C C 178.3758 0.012 1 261 75 75 LEU CA C 57.8945 0.012 1 262 75 75 LEU CB C 40.0849 0.012 1 263 75 75 LEU N N 120.2222 0.086 1 264 76 76 ALA H H 7.6927 0.007 1 265 76 76 ALA C C 179.0208 0.012 1 266 76 76 ALA CA C 54.9766 0.012 1 267 76 76 ALA CB C 16.9095 0.012 1 268 76 76 ALA N N 120.6323 0.086 1 269 77 77 ARG H H 7.5784 0.007 1 270 77 77 ARG C C 178.2763 0.012 1 271 77 77 ARG CA C 59.6847 0.012 1 272 77 77 ARG CB C 28.3498 0.012 1 273 77 77 ARG N N 116.1430 0.086 1 274 78 78 VAL H H 7.9751 0.007 1 275 78 78 VAL C C 177.6346 0.012 1 276 78 78 VAL CA C 66.3649 0.012 1 277 78 78 VAL CB C 29.9832 0.012 1 278 78 78 VAL N N 117.7589 0.086 1 279 79 79 GLY H H 8.3878 0.007 1 280 79 79 GLY C C 175.1548 0.012 1 281 79 79 GLY CA C 47.2171 0.012 1 282 79 79 GLY N N 105.8409 0.086 1 283 80 80 GLY H H 8.3548 0.007 1 284 80 80 GLY C C 174.6834 0.012 1 285 80 80 GLY CA C 48.5487 0.012 1 286 80 80 GLY N N 107.7767 0.086 1 287 81 81 VAL H H 7.8089 0.007 1 288 81 81 VAL C C 177.2915 0.012 1 289 81 81 VAL CA C 66.8562 0.012 1 290 81 81 VAL CB C 30.1300 0.012 1 291 81 81 VAL N N 120.2813 0.086 1 292 82 82 VAL H H 7.7767 0.007 1 293 82 82 VAL C C 177.4568 0.012 1 294 82 82 VAL CA C 67.3428 0.012 1 295 82 82 VAL CB C 29.7288 0.012 1 296 82 82 VAL N N 118.7709 0.086 1 297 83 83 LEU H H 7.9685 0.007 1 298 83 83 LEU C C 179.1650 0.012 1 299 83 83 LEU CA C 58.5973 0.012 1 300 83 83 LEU CB C 40.0462 0.012 1 301 83 83 LEU N N 118.4746 0.086 1 302 84 84 VAL H H 8.0337 0.007 1 303 84 84 VAL C C 177.8082 0.012 1 304 84 84 VAL CA C 67.0303 0.012 1 305 84 84 VAL CB C 29.9637 0.012 1 306 84 84 VAL N N 117.9396 0.086 1 307 85 85 LEU H H 8.1738 0.007 1 308 85 85 LEU C C 178.8788 0.012 1 309 85 85 LEU CA C 58.4190 0.012 1 310 85 85 LEU CB C 39.8776 0.012 1 311 85 85 LEU N N 119.0841 0.086 1 312 86 86 PHE H H 8.6092 0.007 1 313 86 86 PHE C C 178.8917 0.012 1 314 86 86 PHE CA C 60.8348 0.012 1 315 86 86 PHE N N 118.7237 0.086 1 316 87 87 GLY H H 8.8668 0.007 1 317 87 87 GLY C C 175.3491 0.012 1 318 87 87 GLY CA C 48.7149 0.012 1 319 87 87 GLY N N 108.8456 0.086 1 320 88 88 LEU H H 8.6615 0.007 1 321 88 88 LEU C C 179.1499 0.012 1 322 88 88 LEU CA C 57.7969 0.012 1 323 88 88 LEU CB C 39.4200 0.012 1 324 88 88 LEU N N 120.7458 0.086 1 325 89 89 TYR H H 8.2414 0.007 1 326 89 89 TYR C C 174.1335 0.012 1 327 89 89 TYR CA C 61.0643 0.012 1 328 89 89 TYR CB C 37.5871 0.012 1 329 89 89 TYR N N 121.1635 0.086 1 330 90 90 MET H H 8.4409 0.007 1 331 90 90 MET C C 177.4335 0.012 1 332 90 90 MET CA C 58.5859 0.012 1 333 91 91 LEU H H 7.7998 0.007 1 334 91 91 LEU C C 176.2680 0.012 1 335 91 91 LEU CA C 55.7825 0.012 1 336 91 91 LEU CB C 41.6205 0.012 1 337 91 91 LEU N N 116.7853 0.086 1 338 92 92 GLY H H 7.3700 0.007 1 339 92 92 GLY C C 174.2186 0.012 1 340 92 92 GLY CA C 44.6115 0.012 1 341 92 92 GLY N N 102.7674 0.086 1 342 93 93 LEU H H 7.8997 0.007 1 343 93 93 LEU C C 174.5664 0.012 1 344 93 93 LEU CA C 54.6901 0.012 1 345 93 93 LEU CB C 39.6892 0.012 1 346 93 93 LEU N N 124.4407 0.086 1 347 94 94 ARG H H 7.4879 0.007 1 348 94 94 ARG C C 173.6661 0.012 1 349 94 94 ARG CA C 52.0342 0.012 1 350 94 94 ARG CB C 29.7696 0.012 1 351 94 94 ARG N N 120.6632 0.086 1 352 96 96 ARG C C 175.9042 0.012 1 353 96 96 ARG CA C 55.8778 0.012 1 354 97 97 TRP H H 7.4086 0.007 1 355 97 97 TRP HE1 H 10.0612 0.007 1 356 97 97 TRP C C 176.3833 0.012 1 357 97 97 TRP CA C 55.8785 0.012 1 358 97 97 TRP CB C 29.1297 0.012 1 359 97 97 TRP N N 120.0812 0.086 1 360 97 97 TRP NE1 N 129.8872 0.086 1 361 98 98 GLY H H 8.1066 0.007 1 362 98 98 GLY C C 173.9888 0.012 1 363 98 98 GLY CA C 45.5217 0.012 1 364 98 98 GLY N N 108.9008 0.086 1 365 99 99 VAL H H 7.3955 0.007 1 366 99 99 VAL C C 175.6120 0.012 1 367 99 99 VAL CA C 61.6717 0.012 1 368 99 99 VAL CB C 31.7513 0.012 1 369 99 99 VAL N N 117.8925 0.086 1 370 100 100 SER H H 8.0181 0.007 1 371 100 100 SER C C 174.1220 0.012 1 372 100 100 SER CA C 57.8935 0.012 1 373 100 100 SER CB C 62.6015 0.012 1 374 100 100 SER N N 118.0600 0.086 1 375 101 101 LEU H H 7.7945 0.007 1 376 101 101 LEU C C 176.3814 0.012 1 377 101 101 LEU CA C 54.7019 0.012 1 378 101 101 LEU CB C 41.1433 0.012 1 379 101 101 LEU N N 123.7676 0.086 1 380 102 102 ARG H H 7.8588 0.007 1 381 102 102 ARG C C 175.5685 0.012 1 382 102 102 ARG CA C 55.7479 0.012 1 383 102 102 ARG N N 120.8076 0.086 1 384 103 103 TYR H H 7.7734 0.007 1 385 103 103 TYR C C 175.3560 0.012 1 386 103 103 TYR CA C 57.4098 0.012 1 387 103 103 TYR N N 121.1633 0.086 1 388 104 104 GLU H H 8.0869 0.007 1 389 104 104 GLU C C 176.5493 0.012 1 390 104 104 GLU CA C 56.2059 0.012 1 391 104 104 GLU CB C 29.6871 0.012 1 392 104 104 GLU N N 122.7971 0.086 1 393 105 105 GLY H H 7.7609 0.007 1 394 105 105 GLY CA C 45.2242 0.012 1 395 105 105 GLY N N 108.8394 0.086 1 396 108 108 SER H H 7.8527 0.007 1 397 108 108 SER C C 174.6519 0.012 1 398 108 108 SER CA C 58.8406 0.012 1 399 108 108 SER N N 116.1071 0.086 1 400 109 109 ARG H H 8.0129 0.007 1 401 109 109 ARG CA C 56.3136 0.012 1 402 109 109 ARG N N 122.4740 0.086 1 403 110 110 PRO C C 176.9595 0.012 1 404 110 110 PRO CA C 64.4130 0.012 1 405 111 111 LEU H H 7.5661 0.007 1 406 111 111 LEU C C 178.7259 0.012 1 407 111 111 LEU CA C 57.4035 0.012 1 408 111 111 LEU N N 118.1528 0.086 1 409 112 112 GLY H H 8.2177 0.007 1 410 112 112 GLY C C 174.7592 0.012 1 411 112 112 GLY CA C 47.3113 0.012 1 412 112 112 GLY N N 106.3601 0.086 1 413 113 113 ALA H H 7.6655 0.007 1 414 113 113 ALA C C 179.2279 0.012 1 415 113 113 ALA CA C 55.1695 0.012 1 416 113 113 ALA CB C 18.4901 0.012 1 417 113 113 ALA N N 123.4098 0.086 1 418 114 114 PHE H H 7.7796 0.007 1 419 114 114 PHE C C 177.1188 0.012 1 420 114 114 PHE CA C 60.5443 0.012 1 421 114 114 PHE CB C 39.3452 0.012 1 422 114 114 PHE N N 118.4134 0.086 1 423 115 115 LEU H H 8.3599 0.007 1 424 115 115 LEU C C 179.5660 0.012 1 425 115 115 LEU CA C 57.1239 0.012 1 426 115 115 LEU CB C 39.9349 0.012 1 427 115 115 LEU N N 118.2240 0.086 1 428 116 116 LEU H H 8.3459 0.007 1 429 116 116 LEU C C 177.8550 0.012 1 430 116 116 LEU CA C 57.8746 0.012 1 431 116 116 LEU CB C 40.1286 0.012 1 432 116 116 LEU N N 122.6620 0.086 1 433 117 117 GLY H H 7.9409 0.007 1 434 117 117 GLY C C 174.4518 0.012 1 435 117 117 GLY CA C 47.1523 0.012 1 436 117 117 GLY N N 107.3486 0.086 1 437 118 118 ALA H H 7.6595 0.007 1 438 118 118 ALA C C 178.1744 0.012 1 439 118 118 ALA CA C 53.9835 0.012 1 440 118 118 ALA CB C 16.4259 0.012 1 441 118 118 ALA N N 122.0243 0.086 1 442 119 119 THR H H 7.6126 0.007 1 443 119 119 THR C C 177.2681 0.012 1 444 119 119 THR CA C 66.7697 0.012 1 445 119 119 THR CB C 67.2332 0.012 1 446 119 119 THR N N 110.9497 0.086 1 447 120 120 LEU H H 7.9634 0.007 1 448 120 120 LEU C C 178.0437 0.012 1 449 120 120 LEU CA C 57.4015 0.012 1 450 120 120 LEU N N 120.7658 0.086 1 451 121 121 ALA H H 7.2066 0.007 1 452 121 121 ALA C C 180.3708 0.012 1 453 121 121 ALA CA C 54.4879 0.012 1 454 121 121 ALA CB C 17.3821 0.012 1 455 121 121 ALA N N 118.7514 0.086 1 456 122 122 LEU H H 7.2114 0.007 1 457 122 122 LEU CA C 57.8276 0.012 1 458 122 122 LEU N N 117.2814 0.086 1 459 126 126 PRO C C 176.0579 0.012 1 460 126 126 PRO CA C 65.3812 0.012 1 461 127 127 CYS H H 7.3014 0.007 1 462 127 127 CYS CA C 58.9243 0.012 1 463 127 127 CYS N N 112.2036 0.086 1 464 128 128 ILE C C 174.6413 0.012 1 465 128 128 ILE CA C 61.2930 0.012 1 466 129 129 GLY H H 7.9818 0.007 1 467 129 129 GLY C C 174.6699 0.012 1 468 129 129 GLY CA C 45.6659 0.012 1 469 129 129 GLY N N 108.4811 0.086 1 470 130 130 PRO C C 177.9432 0.012 1 471 130 130 PRO CA C 65.2259 0.012 1 472 131 131 ILE H H 7.0437 0.007 1 473 131 131 ILE C C 178.1967 0.012 1 474 131 131 ILE CA C 63.9519 0.012 1 475 131 131 ILE CB C 35.8279 0.012 1 476 131 131 ILE N N 115.8310 0.086 1 477 132 132 LEU C C 178.9045 0.012 1 478 132 132 LEU CA C 57.2634 0.012 1 479 132 132 LEU CB C 40.0833 0.012 1 480 133 133 GLY H H 8.6005 0.007 1 481 133 133 GLY C C 175.7452 0.012 1 482 133 133 GLY CA C 46.8960 0.012 1 483 133 133 GLY N N 104.6785 0.086 1 484 134 134 ALA H H 7.4573 0.007 1 485 134 134 ALA C C 179.2250 0.012 1 486 134 134 ALA CA C 54.8133 0.012 1 487 134 134 ALA CB C 16.9495 0.012 1 488 134 134 ALA N N 124.8614 0.086 1 489 135 135 ILE H H 7.7518 0.007 1 490 135 135 ILE C C 178.9242 0.012 1 491 135 135 ILE CA C 63.0555 0.012 1 492 135 135 ILE CB C 36.5582 0.012 1 493 135 135 ILE N N 117.7461 0.086 1 494 136 136 LEU H H 8.4561 0.007 1 495 136 136 LEU C C 179.0268 0.012 1 496 136 136 LEU CA C 57.5245 0.012 1 497 136 136 LEU N N 121.3173 0.086 1 498 137 137 THR H H 7.6793 0.007 1 499 137 137 THR C C 175.8673 0.012 1 500 137 137 THR CA C 66.1763 0.012 1 501 137 137 THR N N 114.9977 0.086 1 502 138 138 LEU H H 7.7121 0.007 1 503 138 138 LEU C C 178.4759 0.012 1 504 138 138 LEU CA C 56.8101 0.012 1 505 138 138 LEU CB C 40.7385 0.012 1 506 138 138 LEU N N 120.6496 0.086 1 507 139 139 THR C C 175.4174 0.012 1 508 139 139 THR CA C 64.1859 0.012 1 509 140 140 ALA H H 7.7073 0.007 1 510 140 140 ALA C C 178.4423 0.012 1 511 140 140 ALA CA C 53.6654 0.012 1 512 140 140 ALA CB C 17.7375 0.012 1 513 140 140 ALA N N 123.4936 0.086 1 514 141 141 VAL H H 7.6381 0.007 1 515 141 141 VAL C C 176.4464 0.012 1 516 141 141 VAL CA C 62.2760 0.012 1 517 141 141 VAL CB C 30.4860 0.012 1 518 141 141 VAL N N 114.0997 0.086 1 519 142 142 GLY C C 174.6910 0.012 1 520 142 142 GLY CA C 45.2540 0.012 1 521 143 143 GLY H H 8.0032 0.007 1 522 143 143 GLY C C 174.6117 0.012 1 523 143 143 GLY CA C 45.6585 0.012 1 524 143 143 GLY N N 108.6766 0.086 1 525 144 144 GLY H H 8.0452 0.007 1 526 144 144 GLY C C 174.6733 0.012 1 527 144 144 GLY CA C 45.2723 0.012 1 528 144 144 GLY N N 107.8452 0.086 1 529 145 145 VAL H H 8.4480 0.007 1 530 145 145 VAL C C 177.0832 0.012 1 531 145 145 VAL CA C 64.6352 0.012 1 532 145 145 VAL CB C 30.3309 0.012 1 533 145 145 VAL N N 118.3496 0.086 1 534 146 146 GLY H H 8.7169 0.007 1 535 146 146 GLY C C 174.5292 0.012 1 536 146 146 GLY CA C 47.2806 0.012 1 537 146 146 GLY N N 109.0020 0.086 1 538 147 147 PHE H H 7.2948 0.007 1 539 147 147 PHE C C 176.5508 0.012 1 540 147 147 PHE CA C 61.3842 0.012 1 541 147 147 PHE CB C 38.1662 0.012 1 542 147 147 PHE N N 119.1395 0.086 1 543 148 148 LEU H H 7.2646 0.007 1 544 148 148 LEU C C 178.4577 0.012 1 545 148 148 LEU CA C 57.3914 0.012 1 546 148 148 LEU CB C 40.5215 0.012 1 547 148 148 LEU N N 118.7845 0.086 1 548 149 149 LEU H H 8.1527 0.007 1 549 149 149 LEU C C 177.8987 0.012 1 550 149 149 LEU CA C 57.7315 0.012 1 551 149 149 LEU CB C 40.6239 0.012 1 552 149 149 LEU N N 117.4823 0.086 1 553 150 150 ALA H H 8.2177 0.007 1 554 150 150 ALA C C 178.4306 0.012 1 555 150 150 ALA CA C 55.4978 0.012 1 556 150 150 ALA CB C 17.8668 0.012 1 557 150 150 ALA N N 120.4773 0.086 1 558 151 151 TYR H H 7.6485 0.007 1 559 151 151 TYR C C 177.0197 0.012 1 560 151 151 TYR CA C 61.4742 0.012 1 561 151 151 TYR CB C 37.8763 0.012 1 562 151 151 TYR N N 118.0386 0.086 1 563 152 152 ILE H H 8.1040 0.007 1 564 152 152 ILE C C 177.6136 0.012 1 565 152 152 ILE CA C 65.0137 0.012 1 566 152 152 ILE CB C 37.1252 0.012 1 567 152 152 ILE N N 117.8564 0.086 1 568 153 153 LEU H H 8.4013 0.007 1 569 153 153 LEU C C 177.7956 0.012 1 570 153 153 LEU CA C 57.5081 0.012 1 571 153 153 LEU CB C 40.2974 0.012 1 572 153 153 LEU N N 119.2460 0.086 1 573 154 154 GLY H H 7.9730 0.007 1 574 154 154 GLY C C 173.5072 0.012 1 575 154 154 GLY CA C 47.2215 0.012 1 576 154 154 GLY N N 107.6081 0.086 1 577 155 155 LEU H H 7.1761 0.007 1 578 155 155 LEU C C 177.7534 0.012 1 579 155 155 LEU CA C 56.6686 0.012 1 580 155 155 LEU N N 120.1007 0.086 1 581 156 156 ALA H H 8.2754 0.007 1 582 156 156 ALA C C 179.9870 0.012 1 583 156 156 ALA CA C 54.4975 0.012 1 584 156 156 ALA CB C 18.2410 0.012 1 585 156 156 ALA N N 116.5656 0.086 1 586 157 157 VAL H H 8.0194 0.007 1 587 157 157 VAL CA C 69.1525 0.012 1 588 157 157 VAL CB C 28.6816 0.012 1 589 157 157 VAL N N 116.3307 0.086 1 590 158 158 PRO C C 177.7909 0.012 1 591 158 158 PRO CA C 65.5256 0.012 1 592 158 158 PRO CB C 28.1985 0.012 1 593 159 159 PHE H H 6.6732 0.007 1 594 159 159 PHE C C 180.2506 0.012 1 595 159 159 PHE CA C 63.2079 0.012 1 596 159 159 PHE CB C 37.4200 0.012 1 597 159 159 PHE N N 113.4083 0.086 1 598 160 160 PHE H H 8.7600 0.007 1 599 160 160 PHE C C 176.7638 0.012 1 600 160 160 PHE CA C 61.5010 0.012 1 601 160 160 PHE N N 124.6293 0.086 1 602 161 161 VAL H H 8.3214 0.007 1 603 161 161 VAL C C 177.8486 0.012 1 604 161 161 VAL CA C 66.7616 0.012 1 605 161 161 VAL CB C 29.9006 0.012 1 606 161 161 VAL N N 118.6199 0.086 1 607 162 162 VAL H H 8.0274 0.007 1 608 162 162 VAL C C 177.0788 0.012 1 609 162 162 VAL CA C 66.5616 0.012 1 610 162 162 VAL CB C 29.9453 0.012 1 611 162 162 VAL N N 117.0018 0.086 1 612 163 163 ALA H H 7.3842 0.007 1 613 163 163 ALA C C 179.2892 0.012 1 614 163 163 ALA CA C 54.6608 0.012 1 615 163 163 ALA CB C 17.2919 0.012 1 616 163 163 ALA N N 120.2859 0.086 1 617 164 164 LEU H H 7.8089 0.007 1 618 164 164 LEU C C 178.7054 0.012 1 619 164 164 LEU CA C 57.2848 0.012 1 620 164 164 LEU CB C 41.0191 0.012 1 621 164 164 LEU N N 118.6692 0.086 1 622 165 165 PHE H H 7.5955 0.007 1 623 165 165 PHE C C 176.8796 0.012 1 624 165 165 PHE CA C 58.5464 0.012 1 625 165 165 PHE CB C 39.1527 0.012 1 626 165 165 PHE N N 116.5598 0.086 1 627 166 166 ALA H H 7.7531 0.007 1 628 166 166 ALA C C 178.7656 0.012 1 629 166 166 ALA CA C 55.4587 0.012 1 630 166 166 ALA N N 122.8083 0.086 1 631 167 167 ASP H H 8.3128 0.007 1 632 167 167 ASP C C 178.8437 0.012 1 633 167 167 ASP CA C 57.3306 0.012 1 634 167 167 ASP CB C 40.3028 0.012 1 635 167 167 ASP N N 116.7160 0.086 1 636 168 168 ARG H H 7.5897 0.007 1 637 168 168 ARG C C 178.9248 0.012 1 638 168 168 ARG CA C 57.5386 0.012 1 639 168 168 ARG N N 119.1230 0.086 1 640 169 169 ILE H H 7.7324 0.007 1 641 169 169 ILE C C 177.4293 0.012 1 642 169 169 ILE CA C 63.5403 0.012 1 643 169 169 ILE N N 117.7498 0.086 1 644 170 170 LYS H H 8.0551 0.007 1 645 170 170 LYS C C 178.7748 0.012 1 646 170 170 LYS CA C 59.8306 0.012 1 647 170 170 LYS CB C 31.0315 0.012 1 648 170 170 LYS N N 120.6217 0.086 1 649 171 171 GLY H H 7.9078 0.007 1 650 171 171 GLY C C 176.0307 0.012 1 651 171 171 GLY CA C 46.7264 0.012 1 652 171 171 GLY N N 106.0444 0.086 1 653 172 172 TRP H H 7.7467 0.007 1 654 172 172 TRP HE1 H 10.1408 0.007 1 655 172 172 TRP C C 178.2740 0.012 1 656 172 172 TRP CA C 59.8198 0.012 1 657 172 172 TRP CB C 27.9356 0.012 1 658 172 172 TRP N N 123.1156 0.086 1 659 172 172 TRP NE1 N 129.9047 0.086 1 660 173 173 LEU H H 8.1283 0.007 1 661 173 173 LEU C C 178.9275 0.012 1 662 173 173 LEU CA C 56.8873 0.012 1 663 173 173 LEU CB C 40.4249 0.012 1 664 173 173 LEU N N 118.2704 0.086 1 665 174 174 ARG H H 7.7374 0.007 1 666 174 174 ARG C C 178.0502 0.012 1 667 174 174 ARG CA C 58.1464 0.012 1 668 174 174 ARG CB C 29.3187 0.012 1 669 174 174 ARG N N 117.6645 0.086 1 670 175 175 ARG H H 7.4454 0.007 1 671 175 175 ARG C C 176.6143 0.012 1 672 175 175 ARG CA C 56.3988 0.012 1 673 175 175 ARG CB C 29.6342 0.012 1 674 175 175 ARG N N 117.8649 0.086 1 675 176 176 ALA H H 7.4853 0.007 1 676 176 176 ALA C C 177.8208 0.012 1 677 176 176 ALA CA C 52.0857 0.012 1 678 176 176 ALA CB C 17.2945 0.012 1 679 176 176 ALA N N 122.3521 0.086 1 680 177 177 GLY H H 7.7378 0.007 1 681 177 177 GLY CA C 45.9740 0.012 1 682 177 177 GLY N N 106.7405 0.086 1 683 178 178 ARG C C 177.3783 0.012 1 684 178 178 ARG CA C 57.7740 0.012 1 685 179 179 ILE H H 7.7071 0.007 1 686 179 179 ILE C C 177.2137 0.012 1 687 179 179 ILE CA C 62.9126 0.012 1 688 179 179 ILE CB C 37.5034 0.012 1 689 179 179 ILE N N 117.0646 0.086 1 690 180 180 SER H H 7.8613 0.007 1 691 180 180 SER CA C 61.3632 0.012 1 692 180 180 SER N N 115.7180 0.086 1 693 181 181 HIS C C 176.6872 0.012 1 694 181 181 HIS CA C 57.5882 0.012 1 695 181 181 HIS CB C 27.8990 0.012 1 696 182 182 TYR H H 7.5997 0.007 1 697 182 182 TYR C C 177.4779 0.012 1 698 182 182 TYR CA C 59.6540 0.012 1 699 182 182 TYR CB C 36.7070 0.012 1 700 182 182 TYR N N 117.1269 0.086 1 701 183 183 VAL H H 7.7371 0.007 1 702 183 183 VAL C C 176.7258 0.012 1 703 183 183 VAL CA C 66.3412 0.012 1 704 183 183 VAL N N 117.7664 0.086 1 705 184 184 GLU H H 7.7637 0.007 1 706 184 184 GLU C C 178.0066 0.012 1 707 184 184 GLU CA C 59.7510 0.012 1 708 184 184 GLU CB C 28.6925 0.012 1 709 184 184 GLU N N 119.8801 0.086 1 710 185 185 VAL H H 7.3942 0.007 1 711 185 185 VAL C C 177.5651 0.012 1 712 185 185 VAL CA C 65.5024 0.012 1 713 185 185 VAL CB C 30.1532 0.012 1 714 185 185 VAL N N 117.4440 0.086 1 715 186 186 LEU H H 7.9216 0.007 1 716 186 186 LEU C C 177.8940 0.012 1 717 186 186 LEU CA C 57.8793 0.012 1 718 186 186 LEU CB C 40.1650 0.012 1 719 186 186 LEU N N 119.5134 0.086 1 720 187 187 ALA H H 8.2022 0.007 1 721 187 187 ALA C C 179.1871 0.012 1 722 187 187 ALA CA C 55.1328 0.012 1 723 187 187 ALA CB C 17.0386 0.012 1 724 187 187 ALA N N 119.2656 0.086 1 725 188 188 GLY H H 8.0203 0.007 1 726 188 188 GLY C C 174.8172 0.012 1 727 188 188 GLY CA C 47.9240 0.012 1 728 188 188 GLY N N 104.3575 0.086 1 729 189 189 VAL H H 8.2470 0.007 1 730 189 189 VAL C C 177.5526 0.012 1 731 189 189 VAL CA C 66.7420 0.012 1 732 189 189 VAL CB C 30.0835 0.012 1 733 189 189 VAL N N 120.6300 0.086 1 734 190 190 VAL H H 8.0736 0.007 1 735 190 190 VAL C C 177.1469 0.012 1 736 190 190 VAL CA C 67.1502 0.012 1 737 190 190 VAL CB C 29.7717 0.012 1 738 190 190 VAL N N 118.4760 0.086 1 739 191 191 LEU H H 7.9073 0.007 1 740 191 191 LEU C C 178.8233 0.012 1 741 191 191 LEU CA C 58.6359 0.012 1 742 191 191 LEU N N 119.4498 0.086 1 743 192 192 VAL H H 7.8443 0.007 1 744 192 192 VAL C C 177.4348 0.012 1 745 192 192 VAL CA C 66.7302 0.012 1 746 192 192 VAL CB C 30.1577 0.012 1 747 192 192 VAL N N 116.8188 0.086 1 748 193 193 LEU H H 8.1216 0.007 1 749 193 193 LEU C C 178.7201 0.012 1 750 193 193 LEU CA C 58.3362 0.012 1 751 193 193 LEU CB C 40.5751 0.012 1 752 193 193 LEU N N 118.5218 0.086 1 753 194 194 VAL H H 8.7862 0.007 1 754 194 194 VAL C C 178.0977 0.012 1 755 194 194 VAL CA C 66.7912 0.012 1 756 194 194 VAL CB C 30.1682 0.012 1 757 194 194 VAL N N 117.7925 0.086 1 758 195 195 GLY H H 8.5790 0.007 1 759 195 195 GLY C C 175.7516 0.012 1 760 195 195 GLY CA C 48.7768 0.012 1 761 195 195 GLY N N 108.5441 0.086 1 762 196 196 VAL H H 8.4514 0.007 1 763 196 196 VAL C C 179.3075 0.012 1 764 196 196 VAL CA C 66.6970 0.012 1 765 196 196 VAL CB C 30.1518 0.012 1 766 196 196 VAL N N 121.5350 0.086 1 767 197 197 LEU H H 8.3052 0.007 1 768 197 197 LEU C C 179.5142 0.012 1 769 197 197 LEU CA C 58.0763 0.012 1 770 197 197 LEU CB C 39.7248 0.012 1 771 197 197 LEU N N 122.9637 0.086 1 772 198 198 LEU H H 8.5853 0.007 1 773 198 198 LEU C C 179.3700 0.012 1 774 198 198 LEU CA C 57.8810 0.012 1 775 198 198 LEU CB C 40.4838 0.012 1 776 198 198 LEU N N 121.1154 0.086 1 777 199 199 PHE H H 8.6762 0.007 1 778 199 199 PHE C C 177.0377 0.012 1 779 199 199 PHE CA C 61.2819 0.012 1 780 199 199 PHE CB C 39.7963 0.012 1 781 199 199 PHE N N 119.0744 0.086 1 782 200 200 THR H H 8.0648 0.007 1 783 200 200 THR C C 175.7020 0.012 1 784 200 200 THR CA C 62.5503 0.012 1 785 200 200 THR N N 105.4852 0.086 1 786 201 201 GLY H H 7.7783 0.007 1 787 201 201 GLY C C 175.1615 0.012 1 788 201 201 GLY CA C 45.8701 0.012 1 789 201 201 GLY N N 110.0382 0.086 1 790 204 204 THR C C 175.9068 0.012 1 791 204 204 THR CA C 64.0838 0.012 1 792 205 205 ALA H H 7.6118 0.007 1 793 205 205 ALA C C 178.5239 0.012 1 794 205 205 ALA CA C 53.7439 0.012 1 795 205 205 ALA CB C 17.5944 0.012 1 796 205 205 ALA N N 123.7393 0.086 1 797 206 206 LEU H H 7.4748 0.007 1 798 206 206 LEU C C 177.6682 0.012 1 799 206 206 LEU CA C 56.3211 0.012 1 800 206 206 LEU N N 117.2819 0.086 1 801 207 207 ASN H H 7.8412 0.007 1 802 207 207 ASN C C 176.6804 0.012 1 803 207 207 ASN CA C 55.6126 0.012 1 804 207 207 ASN CB C 37.6903 0.012 1 805 207 207 ASN N N 117.6180 0.086 1 806 208 208 THR H H 7.7584 0.007 1 807 208 208 THR C C 175.5695 0.012 1 808 208 208 THR CA C 64.7185 0.012 1 809 208 208 THR N N 113.0904 0.086 1 810 209 209 PHE H H 7.6834 0.007 1 811 209 209 PHE C C 176.3194 0.012 1 812 209 209 PHE CA C 60.0892 0.012 1 813 209 209 PHE CB C 38.0793 0.012 1 814 209 209 PHE N N 121.1139 0.086 1 815 210 210 PHE H H 7.7661 0.007 1 816 210 210 PHE C C 176.8084 0.012 1 817 210 210 PHE CA C 59.7636 0.012 1 818 210 210 PHE CB C 37.9903 0.012 1 819 210 210 PHE N N 116.6522 0.086 1 820 211 211 LEU H H 7.7191 0.007 1 821 211 211 LEU C C 177.4369 0.012 1 822 211 211 LEU CA C 56.2157 0.012 1 823 211 211 LEU CB C 40.7035 0.012 1 824 211 211 LEU N N 118.6914 0.086 1 825 212 212 ARG H H 7.5160 0.007 1 826 212 212 ARG C C 176.7234 0.012 1 827 212 212 ARG CA C 56.6171 0.012 1 828 212 212 ARG CB C 28.4025 0.012 1 829 212 212 ARG N N 117.1106 0.086 1 830 213 213 ILE H H 7.3110 0.007 1 831 213 213 ILE C C 175.2278 0.012 1 832 213 213 ILE CA C 61.0190 0.012 1 833 213 213 ILE CB C 37.2139 0.012 1 834 213 213 ILE N N 115.4714 0.086 1 835 214 214 THR H H 7.1648 0.007 1 836 214 214 THR CA C 61.8002 0.012 1 837 214 214 THR N N 115.7117 0.086 1 838 215 215 PRO C C 175.0500 0.012 1 839 215 215 PRO CA C 62.2374 0.012 1 840 216 216 GLU H H 7.7276 0.007 1 841 216 216 GLU C C 178.2281 0.012 1 842 216 216 GLU CA C 59.3043 0.012 1 843 216 216 GLU N N 120.4811 0.086 1 844 217 217 TRP H H 7.5382 0.007 1 845 217 217 TRP HE1 H 10.2158 0.007 1 846 217 217 TRP C C 177.3898 0.012 1 847 217 217 TRP CA C 58.5194 0.012 1 848 217 217 TRP CB C 27.5376 0.012 1 849 217 217 TRP N N 117.2523 0.086 1 850 217 217 TRP NE1 N 130.6003 0.086 1 851 218 218 LEU H H 7.1438 0.007 1 852 218 218 LEU C C 178.1296 0.012 1 853 218 218 LEU CA C 56.5514 0.012 1 854 218 218 LEU CB C 40.8804 0.012 1 855 218 218 LEU N N 118.8385 0.086 1 856 219 219 GLN H H 7.5413 0.007 1 857 219 219 GLN C C 177.2405 0.012 1 858 219 219 GLN CA C 58.2234 0.012 1 859 219 219 GLN CB C 27.4639 0.012 1 860 219 219 GLN N N 116.2825 0.086 1 861 220 220 ARG H H 7.2539 0.007 1 862 220 220 ARG C C 176.5226 0.012 1 863 220 220 ARG CA C 57.2557 0.012 1 864 220 220 ARG CB C 28.2920 0.012 1 865 220 220 ARG N N 115.9063 0.086 1 866 221 221 TYR H H 7.4018 0.007 1 867 221 221 TYR C C 174.9427 0.012 1 868 221 221 TYR CA C 58.2986 0.012 1 869 221 221 TYR CB C 38.3244 0.012 1 870 221 221 TYR N N 116.5619 0.086 1 871 222 222 LEU H H 7.2567 0.007 1 872 222 222 LEU C C 175.0860 0.012 1 873 222 222 LEU CA C 52.6806 0.012 1 874 222 222 LEU CB C 40.0713 0.012 1 875 222 222 LEU N N 119.3967 0.086 1 876 223 223 PRO C C 176.7727 0.012 1 877 223 223 PRO CA C 64.4130 0.012 1 878 224 224 SER H H 7.8975 0.007 1 879 224 224 SER CA C 57.9002 0.012 1 880 224 224 SER N N 114.5311 0.086 1 stop_ save_