data_28139 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignment of dopamine N-acetyltransferase (Dat) in complex with Ac-CoA ; _BMRB_accession_number 28139 _BMRB_flat_file_name bmr28139.str _Entry_type original _Submission_date 2020-08-26 _Accession_date 2020-08-26 _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 Wu Chu-Ya . . 2 Lee Yi-Zong . . 3 Hu I-Chen . . 4 Chiu Liang-Yuan . . 5 Ding Wei-Cheng . . 6 Wang Jing . . 7 Sue Shih-Che . . 8 Tate Shin-ichi . . 9 Lyu Ping-Chiang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 192 "13C chemical shifts" 586 "15N chemical shifts" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50445 'Backbone resonance assignment of dopamine N-acetyltransferase (Dat), apo form' stop_ _Original_release_date 2020-08-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An essential role of acetyl coenzyme A in the catalytic cycle of insect arylalkylamine N-acetyltransferase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32796911 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Chu-Ya Y. . 2 Hu I-Chen C. . 3 Yang Yi-Chen C. . 4 Ding Wei-Cheng C. . 5 Lai Chih-Hsuan H. . 6 Lee Yi-Zong Z. . 7 Liu Yi-Chung C. . 8 Cheng Hui-Chun C. . 9 Lyu Ping-Chiang C. . stop_ _Journal_abbreviation 'Commun. Biol.' _Journal_name_full 'Communications biology' _Journal_volume 3 _Journal_issue 1 _Journal_ISSN 2399-3642 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 441 _Page_last 441 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Dat/Ac-CoA _Enzyme_commission_number 2.3.1.87 loop_ _Mol_system_component_name _Mol_label Dat $entity_1 Ac-CoA $entity_ACO stop_ _System_molecular_weight 25221.66 _System_physical_state native _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 Dat_(dopamine_N-acetyltransferase) _Molecular_mass 24412.06 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; GSHMPYTIELIQPEDGEAVI AMLKTFFFKDEPLNTFLDLG ECKELEKYSLKPLPDNCSYK AVNKKGEIIGVFLNGLMRRP SPDDVPEKAADSCEHPKFKK ILSLMDHVEEQFNIFDVYPD EELILDGKILSVDTNYRGLG IAGRLTERAYEYMRENGINV YHVLCSSHYSARVMEKLGFH EVFRMQFADYKPQGEVVFKP AAPHVGIQVMAKEV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 GLY 2 18 SER 3 19 HIS 4 20 MET 5 21 PRO 6 22 TYR 7 23 THR 8 24 ILE 9 25 GLU 10 26 LEU 11 27 ILE 12 28 GLN 13 29 PRO 14 30 GLU 15 31 ASP 16 32 GLY 17 33 GLU 18 34 ALA 19 35 VAL 20 36 ILE 21 37 ALA 22 38 MET 23 39 LEU 24 40 LYS 25 41 THR 26 42 PHE 27 43 PHE 28 44 PHE 29 45 LYS 30 46 ASP 31 47 GLU 32 48 PRO 33 49 LEU 34 50 ASN 35 51 THR 36 52 PHE 37 53 LEU 38 54 ASP 39 55 LEU 40 56 GLY 41 57 GLU 42 58 CYS 43 59 LYS 44 60 GLU 45 61 LEU 46 62 GLU 47 63 LYS 48 64 TYR 49 65 SER 50 66 LEU 51 67 LYS 52 68 PRO 53 69 LEU 54 70 PRO 55 71 ASP 56 72 ASN 57 73 CYS 58 74 SER 59 75 TYR 60 76 LYS 61 77 ALA 62 78 VAL 63 79 ASN 64 80 LYS 65 81 LYS 66 82 GLY 67 83 GLU 68 84 ILE 69 85 ILE 70 86 GLY 71 87 VAL 72 88 PHE 73 89 LEU 74 90 ASN 75 91 GLY 76 92 LEU 77 93 MET 78 94 ARG 79 95 ARG 80 96 PRO 81 97 SER 82 98 PRO 83 99 ASP 84 100 ASP 85 101 VAL 86 102 PRO 87 103 GLU 88 104 LYS 89 105 ALA 90 106 ALA 91 107 ASP 92 108 SER 93 109 CYS 94 110 GLU 95 111 HIS 96 112 PRO 97 113 LYS 98 114 PHE 99 115 LYS 100 116 LYS 101 117 ILE 102 118 LEU 103 119 SER 104 120 LEU 105 121 MET 106 122 ASP 107 123 HIS 108 124 VAL 109 125 GLU 110 126 GLU 111 127 GLN 112 128 PHE 113 129 ASN 114 130 ILE 115 131 PHE 116 132 ASP 117 133 VAL 118 134 TYR 119 135 PRO 120 136 ASP 121 137 GLU 122 138 GLU 123 139 LEU 124 140 ILE 125 141 LEU 126 142 ASP 127 143 GLY 128 144 LYS 129 145 ILE 130 146 LEU 131 147 SER 132 148 VAL 133 149 ASP 134 150 THR 135 151 ASN 136 152 TYR 137 153 ARG 138 154 GLY 139 155 LEU 140 156 GLY 141 157 ILE 142 158 ALA 143 159 GLY 144 160 ARG 145 161 LEU 146 162 THR 147 163 GLU 148 164 ARG 149 165 ALA 150 166 TYR 151 167 GLU 152 168 TYR 153 169 MET 154 170 ARG 155 171 GLU 156 172 ASN 157 173 GLY 158 174 ILE 159 175 ASN 160 176 VAL 161 177 TYR 162 178 HIS 163 179 VAL 164 180 LEU 165 181 CYS 166 182 SER 167 183 SER 168 184 HIS 169 185 TYR 170 186 SER 171 187 ALA 172 188 ARG 173 189 VAL 174 190 MET 175 191 GLU 176 192 LYS 177 193 LEU 178 194 GLY 179 195 PHE 180 196 HIS 181 197 GLU 182 198 VAL 183 199 PHE 184 200 ARG 185 201 MET 186 202 GLN 187 203 PHE 188 204 ALA 189 205 ASP 190 206 TYR 191 207 LYS 192 208 PRO 193 209 GLN 194 210 GLY 195 211 GLU 196 212 VAL 197 213 VAL 198 214 PHE 199 215 LYS 200 216 PRO 201 217 ALA 202 218 ALA 203 219 PRO 204 220 HIS 205 221 VAL 206 222 GLY 207 223 ILE 208 224 GLN 209 225 VAL 210 226 MET 211 227 ALA 212 228 LYS 213 229 GLU 214 230 VAL 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 3TE4 'Dopamine N-acetyltransferase' . . . . . stop_ save_ ############# # Ligands # ############# save_ACO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ACO (ACETYL COENZYME *A)" _BMRB_code ACO _PDB_code ACO _Molecular_mass 809.571 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N7A N7A N . 0 . ? C8A C8A C . 0 . ? N9A N9A N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? P3B P3B P . 0 . ? O7A O7A O . 0 . ? O8A O8A O . 0 . ? O9A O9A O . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C5B C5B C . 0 . ? O5B O5B O . 0 . ? P1A P1A P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? P2A P2A P . 0 . ? O4A O4A O . 0 . ? O5A O5A O . 0 . ? O6A O6A O . 0 . ? CBP CBP C . 0 . ? CCP CCP C . 0 . ? CDP CDP C . 0 . ? CEP CEP C . 0 . ? CAP CAP C . 0 . ? OAP OAP O . 0 . ? C9P C9P C . 0 . ? O9P O9P O . 0 . ? N8P N8P N . 0 . ? C7P C7P C . 0 . ? C6P C6P C . 0 . ? C5P C5P C . 0 . ? O5P O5P O . 0 . ? N4P N4P N . 0 . ? C3P C3P C . 0 . ? C2P C2P C . 0 . ? S1P S1P S . 0 . ? C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H2A H2A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H8A H8A H . 0 . ? H1B H1B H . 0 . ? H2B H2B H . 0 . ? HO2A HO2A H . 0 . ? H3B H3B H . 0 . ? HOA8 HOA8 H . 0 . ? HOA9 HOA9 H . 0 . ? H4B H4B H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? HOA2 HOA2 H . 0 . ? HOA5 HOA5 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H133 H133 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H10 H10 H . 0 . ? HO1 HO1 H . 0 . ? HN8 HN8 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HN4 HN4 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? HH31 HH31 H . 0 . ? HH32 HH32 H . 0 . ? HH33 HH33 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1A C2A ? ? DOUB N1A C6A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? DOUB C4A C5A ? ? SING C4A N9A ? ? SING C5A C6A ? ? SING C5A N7A ? ? SING C6A N6A ? ? SING N6A H61A ? ? SING N6A H62A ? ? DOUB N7A C8A ? ? SING C8A N9A ? ? SING C8A H8A ? ? SING N9A C1B ? ? SING C1B C2B ? ? SING C1B O4B ? ? SING C1B H1B ? ? SING C2B O2B ? ? SING C2B C3B ? ? SING C2B H2B ? ? SING O2B HO2A ? ? SING C3B O3B ? ? SING C3B C4B ? ? SING C3B H3B ? ? SING O3B P3B ? ? DOUB P3B O7A ? ? SING P3B O8A ? ? SING P3B O9A ? ? SING O8A HOA8 ? ? SING O9A HOA9 ? ? SING C4B O4B ? ? SING C4B C5B ? ? SING C4B H4B ? ? SING C5B O5B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING O5B P1A ? ? DOUB P1A O1A ? ? SING P1A O2A ? ? SING P1A O3A ? ? SING O2A HOA2 ? ? SING O3A P2A ? ? DOUB P2A O4A ? ? SING P2A O5A ? ? SING P2A O6A ? ? SING O5A HOA5 ? ? SING O6A CCP ? ? SING CBP CCP ? ? SING CBP CDP ? ? SING CBP CEP ? ? SING CBP CAP ? ? SING CCP H121 ? ? SING CCP H122 ? ? SING CDP H131 ? ? SING CDP H132 ? ? SING CDP H133 ? ? SING CEP H141 ? ? SING CEP H142 ? ? SING CEP H143 ? ? SING CAP OAP ? ? SING CAP C9P ? ? SING CAP H10 ? ? SING OAP HO1 ? ? DOUB C9P O9P ? ? SING C9P N8P ? ? SING N8P C7P ? ? SING N8P HN8 ? ? SING C7P C6P ? ? SING C7P H71 ? ? SING C7P H72 ? ? SING C6P C5P ? ? SING C6P H61 ? ? SING C6P H62 ? ? DOUB C5P O5P ? ? SING C5P N4P ? ? SING N4P C3P ? ? SING N4P HN4 ? ? SING C3P C2P ? ? SING C3P H31 ? ? SING C3P H32 ? ? SING C2P S1P ? ? SING C2P H21 ? ? SING C2P H22 ? ? SING S1P C ? ? DOUB C O ? ? SING C CH3 ? ? SING CH3 HH31 ? ? SING CH3 HH32 ? ? SING CH3 HH33 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pET28a 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 $entity_1 1 mM '[U-13C; U-15N; U-2H]' $entity_ACO 3 mM 'natural abundance' Tris-HCl 50 mM 'natural abundance' DTT 1 mM 'natural abundance' NaCl 100 mM 'natural abundance' DSS 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 850 _Details 'with cryo probe' 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM Tris-HCl (pH 7.0)/1 mM DTT/100mM NaCl/10% D2O/0.2 mM DSS' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(COCA)CB' '3D HNCO' '3D HN(CA)CO' 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 Dat _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 21 5 PRO C C 175.303 0.00 1 2 21 5 PRO CA C 62.924 0.01 1 3 21 5 PRO CB C 30.931 0.00 1 4 22 6 TYR H H 7.228 0.00 1 5 22 6 TYR C C 173.804 0.01 1 6 22 6 TYR CA C 55.587 0.02 1 7 22 6 TYR CB C 39.539 0.02 1 8 22 6 TYR N N 115.029 0.01 1 9 23 7 THR H H 8.765 0.00 1 10 23 7 THR C C 173.201 0.02 1 11 23 7 THR CA C 59.681 0.04 1 12 23 7 THR CB C 70.734 0.02 1 13 23 7 THR N N 112.778 0.00 1 14 24 8 ILE H H 8.517 0.00 1 15 24 8 ILE C C 175.821 0.01 1 16 24 8 ILE CA C 59.330 0.04 1 17 24 8 ILE CB C 37.269 0.11 1 18 24 8 ILE N N 122.454 0.00 1 19 25 9 GLU H H 9.300 0.00 1 20 25 9 GLU C C 174.966 0.00 1 21 25 9 GLU CA C 53.401 0.02 1 22 25 9 GLU CB C 34.290 0.01 1 23 25 9 GLU N N 126.634 0.00 1 24 26 10 LEU H H 8.666 0.00 1 25 26 10 LEU C C 177.668 0.00 1 26 26 10 LEU CA C 55.244 0.03 1 27 26 10 LEU CB C 42.682 0.03 1 28 26 10 LEU N N 124.035 0.00 1 29 27 11 ILE H H 8.482 0.00 1 30 27 11 ILE C C 175.421 0.00 1 31 27 11 ILE CA C 62.688 0.01 1 32 27 11 ILE CB C 36.500 0.04 1 33 27 11 ILE N N 126.209 0.00 1 34 28 12 GLN H H 8.881 0.00 1 35 28 12 GLN CA C 52.855 0.00 1 36 28 12 GLN CB C 27.986 0.00 1 37 28 12 GLN N N 129.929 0.01 1 38 29 13 PRO C C 179.411 0.00 1 39 29 13 PRO CA C 65.898 0.01 1 40 29 13 PRO CB C 30.581 0.00 1 41 30 14 GLU H H 9.263 0.00 1 42 30 14 GLU C C 177.297 0.02 1 43 30 14 GLU CA C 58.093 0.07 1 44 30 14 GLU CB C 27.343 0.01 1 45 30 14 GLU N N 115.744 0.00 1 46 31 15 ASP H H 8.194 0.00 1 47 31 15 ASP C C 176.494 0.01 1 48 31 15 ASP CA C 54.836 0.06 1 49 31 15 ASP CB C 41.229 0.03 1 50 31 15 ASP N N 120.126 0.00 1 51 32 16 GLY H H 7.759 0.00 1 52 32 16 GLY C C 174.511 0.01 1 53 32 16 GLY CA C 48.600 0.04 1 54 32 16 GLY N N 107.111 0.00 1 55 33 17 GLU H H 8.363 0.00 1 56 33 17 GLU C C 179.183 0.01 1 57 33 17 GLU CA C 59.753 0.05 1 58 33 17 GLU CB C 28.036 0.03 1 59 33 17 GLU N N 119.639 0.00 1 60 34 18 ALA H H 8.161 0.00 1 61 34 18 ALA C C 181.404 0.01 1 62 34 18 ALA CA C 54.348 0.03 1 63 34 18 ALA CB C 17.616 0.01 1 64 34 18 ALA N N 124.407 0.00 1 65 35 19 VAL H H 8.571 0.00 1 66 35 19 VAL C C 177.343 0.02 1 67 35 19 VAL CA C 66.652 0.01 1 68 35 19 VAL CB C 30.651 0.07 1 69 35 19 VAL N N 121.253 0.00 1 70 36 20 ILE H H 8.392 0.00 1 71 36 20 ILE C C 177.315 0.01 1 72 36 20 ILE CA C 62.178 0.06 1 73 36 20 ILE CB C 34.660 0.06 1 74 36 20 ILE N N 119.731 0.00 1 75 37 21 ALA H H 7.997 0.00 1 76 37 21 ALA C C 180.184 0.01 1 77 37 21 ALA CA C 55.035 0.03 1 78 37 21 ALA CB C 17.079 0.04 1 79 37 21 ALA N N 121.546 0.00 1 80 38 22 MET H H 7.408 0.00 1 81 38 22 MET C C 178.840 0.00 1 82 38 22 MET CA C 59.691 0.03 1 83 38 22 MET CB C 31.189 0.04 1 84 38 22 MET N N 119.803 0.00 1 85 39 23 LEU H H 8.663 0.00 1 86 39 23 LEU C C 179.570 0.02 1 87 39 23 LEU CA C 57.668 0.05 1 88 39 23 LEU CB C 41.032 0.00 1 89 39 23 LEU N N 120.733 0.00 1 90 40 24 LYS H H 8.595 0.00 1 91 40 24 LYS C C 178.010 0.00 1 92 40 24 LYS CA C 59.369 0.03 1 93 40 24 LYS CB C 31.319 0.04 1 94 40 24 LYS N N 118.347 0.00 1 95 41 25 THR H H 7.109 0.00 1 96 41 25 THR C C 173.912 0.01 1 97 41 25 THR CA C 64.901 0.03 1 98 41 25 THR CB C 68.861 0.00 1 99 41 25 THR N N 114.319 0.00 1 100 42 26 PHE H H 7.478 0.00 1 101 42 26 PHE C C 174.379 0.00 1 102 42 26 PHE CA C 58.642 0.01 1 103 42 26 PHE CB C 37.192 0.00 1 104 42 26 PHE N N 119.421 0.00 1 105 43 27 PHE H H 6.902 0.00 1 106 43 27 PHE C C 175.868 0.00 1 107 43 27 PHE CA C 63.101 0.01 1 108 43 27 PHE N N 124.371 0.00 1 109 44 28 PHE H H 9.545 0.00 1 110 44 28 PHE C C 175.937 0.00 1 111 44 28 PHE CA C 60.064 0.01 1 112 44 28 PHE CB C 37.872 0.00 1 113 44 28 PHE N N 118.298 0.00 1 114 45 29 LYS H H 8.266 0.00 1 115 45 29 LYS CA C 56.130 0.04 1 116 45 29 LYS N N 112.675 0.00 1 117 46 30 ASP H H 8.021 0.00 1 118 46 30 ASP C C 177.086 0.00 1 119 46 30 ASP CA C 54.032 0.01 1 120 46 30 ASP CB C 41.712 0.00 1 121 46 30 ASP N N 117.801 0.00 1 122 47 31 GLU H H 7.567 0.00 1 123 47 31 GLU CA C 55.298 0.00 1 124 47 31 GLU CB C 28.622 0.00 1 125 47 31 GLU N N 127.160 0.01 1 126 48 32 PRO C C 179.232 0.00 1 127 48 32 PRO CA C 66.618 0.00 1 128 49 33 LEU H H 8.965 0.00 1 129 49 33 LEU CA C 58.067 0.07 1 130 49 33 LEU CB C 37.917 0.00 1 131 49 33 LEU N N 121.246 0.00 1 132 50 34 ASN H H 8.916 0.00 1 133 50 34 ASN C C 180.033 0.00 1 134 50 34 ASN CA C 55.845 0.00 1 135 50 34 ASN N N 123.540 0.00 1 136 51 35 THR H H 8.821 0.00 1 137 51 35 THR C C 176.858 0.02 1 138 51 35 THR CA C 65.651 0.02 1 139 51 35 THR CB C 68.408 0.03 1 140 51 35 THR N N 116.840 0.01 1 141 52 36 PHE H H 7.885 0.00 1 142 52 36 PHE C C 176.901 0.02 1 143 52 36 PHE CA C 60.698 0.03 1 144 52 36 PHE CB C 38.507 0.12 1 145 52 36 PHE N N 122.559 0.00 1 146 53 37 LEU H H 8.204 0.00 1 147 53 37 LEU C C 177.439 0.00 1 148 53 37 LEU CA C 55.421 0.04 1 149 53 37 LEU CB C 42.480 0.07 1 150 53 37 LEU N N 116.308 0.00 1 151 54 38 ASP H H 8.039 0.00 1 152 54 38 ASP C C 175.162 0.00 1 153 54 38 ASP CA C 54.529 0.01 1 154 54 38 ASP CB C 37.619 0.02 1 155 54 38 ASP N N 118.688 0.01 1 156 55 39 LEU H H 7.798 0.00 1 157 55 39 LEU C C 177.902 0.02 1 158 55 39 LEU CA C 58.418 0.05 1 159 55 39 LEU CB C 42.508 0.00 1 160 55 39 LEU N N 120.875 0.00 1 161 56 40 GLY H H 8.266 0.00 1 162 56 40 GLY C C 174.496 0.00 1 163 56 40 GLY CA C 44.835 0.06 1 164 56 40 GLY N N 104.982 0.00 1 165 57 41 GLU H H 8.332 0.00 1 166 57 41 GLU C C 177.135 0.03 1 167 57 41 GLU CA C 56.548 0.02 1 168 57 41 GLU CB C 28.774 0.00 1 169 57 41 GLU N N 123.562 0.00 1 170 58 42 CYS H H 9.551 0.00 1 171 58 42 CYS C C 173.977 0.00 1 172 58 42 CYS CA C 57.791 0.02 1 173 58 42 CYS CB C 26.070 0.00 1 174 58 42 CYS N N 128.674 0.00 1 175 59 43 LYS H H 9.499 0.00 1 176 59 43 LYS C C 179.440 0.00 1 177 59 43 LYS CA C 58.481 0.01 1 178 59 43 LYS CB C 30.240 0.02 1 179 59 43 LYS N N 131.274 0.00 1 180 60 44 GLU H H 10.253 0.00 1 181 60 44 GLU C C 179.180 0.00 1 182 60 44 GLU CA C 60.877 0.07 1 183 60 44 GLU CB C 28.118 0.07 1 184 60 44 GLU N N 121.216 0.00 1 185 61 45 LEU H H 7.143 0.00 1 186 61 45 LEU C C 179.219 0.00 1 187 61 45 LEU CA C 56.272 0.02 1 188 61 45 LEU CB C 37.935 0.02 1 189 61 45 LEU N N 122.871 0.03 1 190 62 46 GLU H H 7.522 0.00 1 191 62 46 GLU C C 178.042 0.02 1 192 62 46 GLU CA C 60.403 0.04 1 193 62 46 GLU CB C 27.577 0.03 1 194 62 46 GLU N N 123.085 0.00 1 195 63 47 LYS H H 7.982 0.00 1 196 63 47 LYS C C 179.513 0.00 1 197 63 47 LYS CA C 59.125 0.05 1 198 63 47 LYS CB C 31.258 0.02 1 199 63 47 LYS N N 117.620 0.01 1 200 64 48 TYR H H 8.117 0.00 1 201 64 48 TYR C C 177.673 0.00 1 202 64 48 TYR CA C 60.995 0.04 1 203 64 48 TYR CB C 38.925 0.03 1 204 64 48 TYR N N 120.979 0.00 1 205 65 49 SER H H 8.074 0.00 1 206 65 49 SER C C 172.915 0.00 1 207 65 49 SER CA C 62.152 0.02 1 208 65 49 SER CB C 63.201 0.01 1 209 65 49 SER N N 114.803 0.00 1 210 66 50 LEU H H 7.044 0.00 1 211 66 50 LEU C C 179.868 0.03 1 212 66 50 LEU CA C 54.519 0.04 1 213 66 50 LEU CB C 41.069 0.02 1 214 66 50 LEU N N 113.642 0.00 1 215 67 51 LYS H H 7.450 0.00 1 216 67 51 LYS C C 175.200 0.00 1 217 67 51 LYS CA C 60.253 0.00 1 218 67 51 LYS CB C 29.106 0.00 1 219 67 51 LYS N N 123.914 0.00 1 220 68 52 PRO C C 178.826 0.00 1 221 68 52 PRO CA C 64.177 0.01 1 222 68 52 PRO CB C 30.739 0.01 1 223 69 53 LEU H H 7.454 0.00 1 224 69 53 LEU C C 176.495 0.00 1 225 69 53 LEU CA C 60.632 0.00 1 226 69 53 LEU CB C 37.628 0.00 1 227 69 53 LEU N N 121.307 0.00 1 228 70 54 PRO C C 176.097 0.00 1 229 70 54 PRO CA C 64.614 0.01 1 230 70 54 PRO CB C 30.116 0.01 1 231 71 55 ASP H H 7.732 0.00 1 232 71 55 ASP C C 176.389 0.01 1 233 71 55 ASP CA C 55.853 0.04 1 234 71 55 ASP CB C 39.669 0.00 1 235 71 55 ASP N N 117.293 0.00 1 236 72 56 ASN H H 8.419 0.00 1 237 72 56 ASN C C 173.168 0.01 1 238 72 56 ASN CA C 54.008 0.03 1 239 72 56 ASN CB C 36.071 0.02 1 240 72 56 ASN N N 115.048 0.00 1 241 73 57 CYS H H 8.314 0.00 1 242 73 57 CYS C C 171.339 0.01 1 243 73 57 CYS CA C 54.792 0.02 1 244 73 57 CYS CB C 24.246 0.04 1 245 73 57 CYS N N 110.866 0.00 1 246 74 58 SER H H 7.215 0.00 1 247 74 58 SER C C 171.910 0.02 1 248 74 58 SER CA C 58.627 0.03 1 249 74 58 SER CB C 64.392 0.05 1 250 74 58 SER N N 115.799 0.00 1 251 75 59 TYR H H 8.260 0.00 1 252 75 59 TYR C C 173.180 0.02 1 253 75 59 TYR CA C 57.831 0.03 1 254 75 59 TYR CB C 42.306 0.01 1 255 75 59 TYR N N 119.868 0.00 1 256 76 60 LYS H H 9.483 0.00 1 257 76 60 LYS C C 173.093 0.01 1 258 76 60 LYS CA C 51.724 0.03 1 259 76 60 LYS CB C 34.105 0.03 1 260 76 60 LYS N N 116.455 0.00 1 261 77 61 ALA H H 9.053 0.00 1 262 77 61 ALA C C 176.485 0.00 1 263 77 61 ALA CA C 49.008 0.07 1 264 77 61 ALA CB C 19.090 0.01 1 265 77 61 ALA N N 125.722 0.00 1 266 78 62 VAL H H 9.191 0.00 1 267 78 62 VAL C C 176.714 0.05 1 268 78 62 VAL CA C 59.053 0.03 1 269 78 62 VAL CB C 33.875 0.02 1 270 78 62 VAL N N 122.175 0.00 1 271 79 63 ASN H H 8.464 0.01 1 272 79 63 ASN C C 177.447 0.03 1 273 79 63 ASN CA C 51.171 0.00 1 274 79 63 ASN CB C 38.111 0.07 1 275 79 63 ASN N N 122.956 0.05 1 276 80 64 LYS H H 8.382 0.00 1 277 80 64 LYS C C 177.542 0.00 1 278 80 64 LYS CA C 58.293 0.09 1 279 80 64 LYS CB C 30.958 0.02 1 280 80 64 LYS N N 118.490 0.00 1 281 81 65 LYS H H 7.317 0.00 1 282 81 65 LYS C C 176.648 0.00 1 283 81 65 LYS CA C 55.677 0.03 1 284 81 65 LYS CB C 31.671 0.06 1 285 81 65 LYS N N 117.315 0.02 1 286 82 66 GLY H H 8.054 0.00 1 287 82 66 GLY C C 174.259 0.01 1 288 82 66 GLY CA C 44.961 0.04 1 289 82 66 GLY N N 108.075 0.00 1 290 83 67 GLU H H 7.701 0.10 1 291 83 67 GLU C C 176.029 0.02 1 292 83 67 GLU CA C 54.386 0.04 1 293 83 67 GLU CB C 28.894 0.09 1 294 83 67 GLU N N 120.539 0.32 1 295 84 68 ILE H H 8.710 0.02 1 296 84 68 ILE C C 176.255 0.02 1 297 84 68 ILE CA C 62.537 0.01 1 298 84 68 ILE CB C 37.328 0.13 1 299 84 68 ILE N N 122.924 0.16 1 300 85 69 ILE H H 8.758 0.00 1 301 85 69 ILE C C 175.142 0.00 1 302 85 69 ILE CA C 60.112 0.02 1 303 85 69 ILE CB C 38.096 0.02 1 304 85 69 ILE N N 120.621 0.03 1 305 86 70 GLY H H 7.540 0.00 1 306 86 70 GLY C C 171.091 0.00 1 307 86 70 GLY CA C 46.101 0.06 1 308 86 70 GLY N N 109.342 0.00 1 309 87 71 VAL H H 9.181 0.00 1 310 87 71 VAL C C 173.732 0.01 1 311 87 71 VAL CA C 59.552 0.06 1 312 87 71 VAL CB C 36.537 0.02 1 313 87 71 VAL N N 116.644 0.00 1 314 88 72 PHE H H 8.963 0.00 1 315 88 72 PHE C C 175.005 0.04 1 316 88 72 PHE CA C 55.011 0.05 1 317 88 72 PHE CB C 39.585 0.02 1 318 88 72 PHE N N 123.575 0.01 1 319 89 73 LEU H H 9.593 0.00 1 320 89 73 LEU CA C 53.335 0.02 1 321 89 73 LEU CB C 40.288 0.01 1 322 89 73 LEU N N 124.537 0.00 1 323 90 74 ASN H H 8.267 0.00 1 324 90 74 ASN C C 173.104 0.00 1 325 90 74 ASN CA C 51.683 0.03 1 326 90 74 ASN CB C 42.159 0.03 1 327 90 74 ASN N N 122.768 0.00 1 328 91 75 GLY H H 9.219 0.00 1 329 91 75 GLY C C 171.943 0.01 1 330 91 75 GLY CA C 43.123 0.03 1 331 91 75 GLY N N 104.793 0.00 1 332 92 76 LEU H H 8.524 0.00 1 333 92 76 LEU C C 177.255 0.02 1 334 92 76 LEU CA C 54.277 0.04 1 335 92 76 LEU CB C 41.687 0.07 1 336 92 76 LEU N N 120.146 0.00 1 337 93 77 MET H H 9.119 0.00 1 338 93 77 MET C C 174.161 0.01 1 339 93 77 MET CA C 54.667 0.02 1 340 93 77 MET CB C 34.843 0.01 1 341 93 77 MET N N 125.287 0.00 1 342 94 78 ARG H H 8.532 0.00 1 343 94 78 ARG C C 175.652 0.01 1 344 94 78 ARG CA C 54.170 0.04 1 345 94 78 ARG CB C 30.942 0.01 1 346 94 78 ARG N N 125.238 0.00 1 347 95 79 ARG H H 7.782 0.00 1 348 95 79 ARG C C 174.375 0.00 1 349 95 79 ARG CB C 29.626 0.00 1 350 95 79 ARG N N 127.034 0.00 1 351 96 80 PRO C C 176.847 0.00 1 352 96 80 PRO CA C 62.470 0.01 1 353 96 80 PRO CB C 31.462 0.00 1 354 97 81 SER H H 8.642 0.00 1 355 97 81 SER C C 174.633 0.00 1 356 97 81 SER CA C 55.744 0.00 1 357 97 81 SER CB C 63.229 0.00 1 358 97 81 SER N N 119.802 0.00 1 359 98 82 PRO C C 176.638 0.00 1 360 98 82 PRO CA C 64.400 0.00 1 361 98 82 PRO CB C 30.941 0.00 1 362 99 83 ASP H H 7.866 0.00 1 363 99 83 ASP C C 175.932 0.01 1 364 99 83 ASP CA C 53.800 0.01 1 365 99 83 ASP CB C 40.281 0.06 1 366 99 83 ASP N N 114.768 0.00 1 367 100 84 ASP H H 7.417 0.00 1 368 100 84 ASP C C 175.941 0.03 1 369 100 84 ASP CA C 54.232 0.01 1 370 100 84 ASP CB C 40.895 0.09 1 371 100 84 ASP N N 121.367 0.00 1 372 101 85 VAL H H 8.383 0.00 1 373 101 85 VAL C C 174.595 0.00 1 374 101 85 VAL CA C 59.483 0.00 1 375 101 85 VAL CB C 31.671 0.00 1 376 101 85 VAL N N 124.059 0.00 1 377 102 86 PRO CA C 62.758 0.01 1 378 102 86 PRO CB C 31.356 0.00 1 379 103 87 GLU H H 8.469 0.01 1 380 103 87 GLU C C 176.244 0.00 1 381 103 87 GLU CA C 55.380 0.05 1 382 103 87 GLU CB C 30.316 0.16 1 383 103 87 GLU N N 122.982 0.05 1 384 104 88 LYS H H 8.676 0.00 1 385 104 88 LYS C C 177.697 0.01 1 386 104 88 LYS CA C 54.605 0.11 1 387 104 88 LYS CB C 30.084 0.04 1 388 104 88 LYS N N 124.978 0.00 1 389 105 89 ALA H H 10.159 0.00 1 390 105 89 ALA C C 180.805 0.01 1 391 105 89 ALA CA C 54.399 0.03 1 392 105 89 ALA CB C 18.425 0.01 1 393 105 89 ALA N N 132.775 0.00 1 394 106 90 ALA H H 9.499 0.00 1 395 106 90 ALA C C 179.436 0.00 1 396 106 90 ALA CA C 54.490 0.05 1 397 106 90 ALA CB C 18.474 0.01 1 398 106 90 ALA N N 119.496 0.00 1 399 107 91 ASP H H 7.065 0.00 1 400 107 91 ASP C C 177.176 0.00 1 401 107 91 ASP CA C 56.434 0.03 1 402 107 91 ASP CB C 39.738 0.06 1 403 107 91 ASP N N 114.481 0.00 1 404 108 92 SER H H 7.378 0.00 1 405 108 92 SER C C 173.111 0.01 1 406 108 92 SER CA C 57.398 0.05 1 407 108 92 SER CB C 63.376 0.01 1 408 108 92 SER N N 111.949 0.01 1 409 109 93 CYS H H 7.303 0.00 1 410 109 93 CYS C C 174.250 0.02 1 411 109 93 CYS CA C 58.046 0.02 1 412 109 93 CYS CB C 28.942 0.03 1 413 109 93 CYS N N 122.531 0.00 1 414 110 94 GLU H H 9.764 0.00 1 415 110 94 GLU C C 176.664 0.01 1 416 110 94 GLU CA C 56.561 0.04 1 417 110 94 GLU CB C 29.483 0.07 1 418 110 94 GLU N N 129.650 0.01 1 419 111 95 HIS H H 7.859 0.00 1 420 111 95 HIS C C 175.431 0.00 1 421 111 95 HIS CA C 55.373 0.00 1 422 111 95 HIS CB C 31.706 0.00 1 423 111 95 HIS N N 125.922 0.01 1 424 112 96 PRO C C 178.945 0.01 1 425 112 96 PRO CA C 65.085 0.00 1 426 112 96 PRO CB C 31.541 0.00 1 427 113 97 LYS H H 7.836 0.00 1 428 113 97 LYS C C 178.038 0.00 1 429 113 97 LYS CA C 58.534 0.03 1 430 113 97 LYS CB C 33.698 0.02 1 431 113 97 LYS N N 116.278 0.00 1 432 114 98 PHE H H 9.956 0.00 1 433 114 98 PHE C C 177.416 0.00 1 434 114 98 PHE CA C 60.136 0.01 1 435 114 98 PHE CB C 37.985 0.05 1 436 114 98 PHE N N 123.258 0.00 1 437 115 99 LYS H H 8.511 0.00 1 438 115 99 LYS C C 178.444 0.02 1 439 115 99 LYS CA C 60.136 0.09 1 440 115 99 LYS CB C 31.891 0.04 1 441 115 99 LYS N N 117.902 0.00 1 442 116 100 LYS H H 7.302 0.00 1 443 116 100 LYS C C 180.584 0.01 1 444 116 100 LYS CA C 59.494 0.02 1 445 116 100 LYS CB C 31.875 0.02 1 446 116 100 LYS N N 116.760 0.00 1 447 117 101 ILE H H 7.113 0.00 1 448 117 101 ILE C C 177.637 0.00 1 449 117 101 ILE CA C 65.141 0.00 1 450 117 101 ILE CB C 36.609 0.08 1 451 117 101 ILE N N 121.845 0.00 1 452 118 102 LEU H H 7.793 0.00 1 453 118 102 LEU C C 179.189 0.00 1 454 118 102 LEU CA C 57.246 0.02 1 455 118 102 LEU CB C 39.843 0.00 1 456 118 102 LEU N N 118.748 0.00 1 457 119 103 SER H H 8.663 0.00 1 458 119 103 SER C C 176.735 0.00 1 459 119 103 SER CA C 62.154 0.05 1 460 119 103 SER CB C 62.869 0.04 1 461 119 103 SER N N 115.406 0.00 1 462 120 104 LEU H H 7.392 0.00 1 463 120 104 LEU C C 177.886 0.01 1 464 120 104 LEU CA C 58.092 0.05 1 465 120 104 LEU CB C 39.298 0.04 1 466 120 104 LEU N N 125.775 0.00 1 467 121 105 MET H H 7.904 0.00 1 468 121 105 MET C C 179.246 0.01 1 469 121 105 MET CA C 58.710 0.06 1 470 121 105 MET CB C 30.170 0.00 1 471 121 105 MET N N 119.302 0.00 1 472 122 106 ASP H H 8.747 0.00 1 473 122 106 ASP C C 178.875 0.00 1 474 122 106 ASP CA C 57.032 0.06 1 475 122 106 ASP CB C 40.431 0.01 1 476 122 106 ASP N N 120.536 0.00 1 477 123 107 HIS H H 8.270 0.00 1 478 123 107 HIS C C 178.111 0.02 1 479 123 107 HIS CA C 59.636 0.11 1 480 123 107 HIS CB C 29.395 0.01 1 481 123 107 HIS N N 121.847 0.00 1 482 124 108 VAL H H 8.522 0.00 1 483 124 108 VAL C C 177.143 0.06 1 484 124 108 VAL CA C 67.588 0.01 1 485 124 108 VAL CB C 30.406 0.02 1 486 124 108 VAL N N 120.760 0.00 1 487 125 109 GLU H H 7.715 0.00 1 488 125 109 GLU C C 177.958 0.00 1 489 125 109 GLU CA C 58.129 0.07 1 490 125 109 GLU CB C 28.150 0.04 1 491 125 109 GLU N N 116.917 0.00 1 492 126 110 GLU H H 7.628 0.00 1 493 126 110 GLU C C 178.122 0.01 1 494 126 110 GLU CA C 57.739 0.01 1 495 126 110 GLU CB C 28.961 0.02 1 496 126 110 GLU N N 118.064 0.00 1 497 127 111 GLN H H 7.556 0.00 1 498 127 111 GLN C C 175.841 0.01 1 499 127 111 GLN CA C 55.519 0.04 1 500 127 111 GLN CB C 29.611 0.06 1 501 127 111 GLN N N 116.153 0.01 1 502 128 112 PHE H H 8.231 0.00 1 503 128 112 PHE C C 171.110 0.02 1 504 128 112 PHE CA C 57.678 0.02 1 505 128 112 PHE CB C 39.623 0.18 1 506 128 112 PHE N N 122.273 0.00 1 507 129 113 ASN H H 7.649 0.00 1 508 129 113 ASN C C 176.241 0.01 1 509 129 113 ASN CA C 50.337 0.01 1 510 129 113 ASN CB C 39.329 0.08 1 511 129 113 ASN N N 124.739 0.01 1 512 130 114 ILE H H 8.661 0.00 1 513 130 114 ILE C C 175.591 0.00 1 514 130 114 ILE CA C 59.897 0.04 1 515 130 114 ILE CB C 37.666 0.03 1 516 130 114 ILE N N 127.096 0.00 1 517 131 115 PHE H H 7.769 0.00 1 518 131 115 PHE C C 176.741 0.01 1 519 131 115 PHE CA C 61.233 0.01 1 520 131 115 PHE CB C 36.497 0.03 1 521 131 115 PHE N N 119.879 0.00 1 522 132 116 ASP H H 7.815 0.01 1 523 132 116 ASP C C 178.056 0.00 1 524 132 116 ASP CA C 55.745 0.03 1 525 132 116 ASP CB C 39.638 0.05 1 526 132 116 ASP N N 118.564 0.00 1 527 133 117 VAL H H 6.877 0.00 1 528 133 117 VAL C C 175.449 0.01 1 529 133 117 VAL CA C 63.218 0.03 1 530 133 117 VAL CB C 31.149 0.02 1 531 133 117 VAL N N 118.974 0.01 1 532 134 118 TYR H H 7.046 0.00 1 533 134 118 TYR C C 173.792 0.00 1 534 134 118 TYR CA C 56.129 0.00 1 535 134 118 TYR CB C 37.595 0.00 1 536 134 118 TYR N N 118.125 0.01 1 537 135 119 PRO C C 178.204 0.00 1 538 135 119 PRO CA C 64.352 0.00 1 539 135 119 PRO CB C 31.507 0.01 1 540 136 120 ASP H H 8.718 0.00 1 541 136 120 ASP C C 176.446 0.01 1 542 136 120 ASP CA C 54.206 0.02 1 543 136 120 ASP CB C 40.624 0.07 1 544 136 120 ASP N N 117.927 0.00 1 545 137 121 GLU H H 7.548 0.00 1 546 137 121 GLU C C 175.663 0.01 1 547 137 121 GLU CA C 54.608 0.02 1 548 137 121 GLU CB C 28.971 0.02 1 549 137 121 GLU N N 117.806 0.00 1 550 138 122 GLU H H 8.929 0.00 1 551 138 122 GLU C C 175.916 0.03 1 552 138 122 GLU CA C 56.761 0.04 1 553 138 122 GLU CB C 30.608 0.00 1 554 138 122 GLU N N 120.474 0.00 1 555 139 123 LEU H H 7.770 0.00 1 556 139 123 LEU C C 174.309 0.02 1 557 139 123 LEU CA C 53.833 0.02 1 558 139 123 LEU CB C 45.336 0.03 1 559 139 123 LEU N N 121.657 0.00 1 560 140 124 ILE H H 9.074 0.00 1 561 140 124 ILE C C 173.905 0.01 1 562 140 124 ILE CA C 60.295 0.01 1 563 140 124 ILE CB C 41.777 0.07 1 564 140 124 ILE N N 124.866 0.00 1 565 141 125 LEU H H 8.241 0.00 1 566 141 125 LEU C C 173.329 0.01 1 567 141 125 LEU CA C 54.686 0.06 1 568 141 125 LEU CB C 42.656 0.05 1 569 141 125 LEU N N 128.325 0.00 1 570 142 126 ASP H H 9.295 0.00 1 571 142 126 ASP C C 176.339 0.03 1 572 142 126 ASP CA C 51.981 0.02 1 573 142 126 ASP CB C 43.754 0.02 1 574 142 126 ASP N N 128.518 0.00 1 575 143 127 GLY H H 9.751 0.00 1 576 143 127 GLY C C 174.181 0.00 1 577 143 127 GLY CA C 48.420 0.05 1 578 143 127 GLY N N 115.089 0.00 1 579 144 128 LYS H H 8.888 0.00 1 580 144 128 LYS C C 176.853 0.00 1 581 144 128 LYS CA C 58.459 0.01 1 582 144 128 LYS N N 127.860 0.00 1 583 145 129 ILE H H 7.509 0.00 1 584 145 129 ILE C C 172.088 0.00 1 585 145 129 ILE CA C 60.079 0.03 1 586 145 129 ILE CB C 41.082 0.00 1 587 145 129 ILE N N 116.080 0.00 1 588 146 130 LEU H H 7.533 0.00 1 589 146 130 LEU C C 174.186 0.00 1 590 146 130 LEU CA C 52.866 0.02 1 591 146 130 LEU CB C 42.915 0.09 1 592 146 130 LEU N N 130.273 0.00 1 593 147 131 SER H H 8.380 0.00 1 594 147 131 SER C C 172.406 0.00 1 595 147 131 SER CA C 56.916 0.01 1 596 147 131 SER CB C 65.930 0.07 1 597 147 131 SER N N 120.557 0.00 1 598 148 132 VAL H H 8.108 0.00 1 599 148 132 VAL C C 174.486 0.00 1 600 148 132 VAL CA C 60.864 0.02 1 601 148 132 VAL CB C 35.545 0.06 1 602 148 132 VAL N N 127.947 0.00 1 603 149 133 ASP H H 8.105 0.00 1 604 149 133 ASP C C 176.402 0.02 1 605 149 133 ASP CA C 53.994 0.03 1 606 149 133 ASP CB C 42.821 0.03 1 607 149 133 ASP N N 129.531 0.00 1 608 150 134 THR H H 6.498 0.00 1 609 150 134 THR C C 175.739 0.02 1 610 150 134 THR CA C 66.088 0.05 1 611 150 134 THR CB C 69.384 0.02 1 612 150 134 THR N N 123.079 0.03 1 613 151 135 ASN H H 9.416 0.01 1 614 151 135 ASN C C 175.074 0.01 1 615 151 135 ASN CA C 54.993 0.02 1 616 151 135 ASN CB C 38.050 0.09 1 617 151 135 ASN N N 118.263 0.01 1 618 152 136 TYR H H 8.427 0.00 1 619 152 136 TYR C C 173.670 0.00 1 620 152 136 TYR CA C 56.538 0.05 1 621 152 136 TYR CB C 38.181 0.00 1 622 152 136 TYR N N 117.806 0.01 1 623 153 137 ARG H H 6.569 0.00 1 624 153 137 ARG C C 177.516 0.01 1 625 153 137 ARG CA C 57.049 0.01 1 626 153 137 ARG CB C 30.318 0.03 1 627 153 137 ARG N N 119.339 0.00 1 628 154 138 GLY H H 9.498 0.00 1 629 154 138 GLY C C 175.210 0.01 1 630 154 138 GLY CA C 46.584 0.05 1 631 154 138 GLY N N 110.788 0.00 1 632 155 139 LEU H H 9.122 0.00 1 633 155 139 LEU C C 178.633 0.01 1 634 155 139 LEU CA C 52.923 0.02 1 635 155 139 LEU CB C 41.907 0.05 1 636 155 139 LEU N N 120.121 0.00 1 637 156 140 GLY H H 8.960 0.00 1 638 156 140 GLY CA C 45.089 0.02 1 639 156 140 GLY N N 112.988 0.01 1 640 157 141 ILE H H 9.007 0.00 1 641 157 141 ILE C C 178.252 0.00 1 642 157 141 ILE CA C 65.733 0.02 1 643 157 141 ILE CB C 35.154 0.09 1 644 157 141 ILE N N 123.985 0.00 1 645 158 142 ALA H H 8.880 0.00 1 646 158 142 ALA C C 180.476 0.00 1 647 158 142 ALA CA C 55.166 0.03 1 648 158 142 ALA CB C 18.777 0.00 1 649 158 142 ALA N N 120.517 0.00 1 650 159 143 GLY H H 8.076 0.00 1 651 159 143 GLY C C 175.306 0.00 1 652 159 143 GLY CA C 46.927 0.07 1 653 159 143 GLY N N 109.062 0.00 1 654 160 144 ARG H H 7.686 0.00 1 655 160 144 ARG C C 180.790 0.05 1 656 160 144 ARG CA C 58.319 0.04 1 657 160 144 ARG CB C 28.721 0.00 1 658 160 144 ARG N N 121.761 0.00 1 659 161 145 LEU H H 8.646 0.00 1 660 161 145 LEU C C 178.729 0.00 1 661 161 145 LEU CA C 57.927 0.03 1 662 161 145 LEU N N 120.531 0.00 1 663 162 146 THR H H 7.754 0.00 1 664 162 146 THR C C 175.712 0.00 1 665 162 146 THR CA C 67.595 0.02 1 666 162 146 THR CB C 68.099 0.00 1 667 162 146 THR N N 117.453 0.00 1 668 163 147 GLU H H 7.906 0.00 1 669 163 147 GLU C C 179.658 0.00 1 670 163 147 GLU CA C 57.429 0.03 1 671 163 147 GLU CB C 28.860 0.04 1 672 163 147 GLU N N 116.227 0.01 1 673 164 148 ARG H H 7.211 0.00 1 674 164 148 ARG C C 178.120 0.00 1 675 164 148 ARG CA C 56.065 0.05 1 676 164 148 ARG CB C 27.162 0.02 1 677 164 148 ARG N N 120.973 0.01 1 678 165 149 ALA H H 7.083 0.00 1 679 165 149 ALA C C 179.771 0.00 1 680 165 149 ALA CA C 53.821 0.01 1 681 165 149 ALA CB C 17.635 0.04 1 682 165 149 ALA N N 119.733 0.00 1 683 166 150 TYR H H 7.769 0.00 1 684 166 150 TYR C C 179.262 0.01 1 685 166 150 TYR CA C 57.080 0.03 1 686 166 150 TYR CB C 35.254 0.01 1 687 166 150 TYR N N 117.207 0.00 1 688 167 151 GLU H H 7.468 0.00 1 689 167 151 GLU C C 178.585 0.00 1 690 167 151 GLU CA C 58.836 0.02 1 691 167 151 GLU CB C 28.724 0.05 1 692 167 151 GLU N N 116.778 0.00 1 693 168 152 TYR H H 6.799 0.00 1 694 168 152 TYR C C 179.309 0.00 1 695 168 152 TYR CA C 61.145 0.02 1 696 168 152 TYR CB C 37.446 0.00 1 697 168 152 TYR N N 121.132 0.00 1 698 169 153 MET H H 8.539 0.00 1 699 169 153 MET C C 178.352 0.00 1 700 169 153 MET CA C 60.105 0.02 1 701 169 153 MET CB C 31.486 0.00 1 702 169 153 MET N N 120.532 0.00 1 703 170 154 ARG H H 8.222 0.00 1 704 170 154 ARG C C 179.984 0.01 1 705 170 154 ARG CA C 58.775 0.09 1 706 170 154 ARG CB C 28.995 0.05 1 707 170 154 ARG N N 118.156 0.00 1 708 171 155 GLU H H 7.683 0.00 1 709 171 155 GLU C C 177.308 0.00 1 710 171 155 GLU CA C 57.939 0.07 1 711 171 155 GLU CB C 28.928 0.01 1 712 171 155 GLU N N 118.217 0.00 1 713 172 156 ASN H H 7.244 0.00 1 714 172 156 ASN C C 174.115 0.02 1 715 172 156 ASN CA C 53.327 0.03 1 716 172 156 ASN CB C 39.582 0.01 1 717 172 156 ASN N N 113.842 0.02 1 718 173 157 GLY H H 7.477 0.00 1 719 173 157 GLY C C 173.935 0.01 1 720 173 157 GLY CA C 46.910 0.02 1 721 173 157 GLY N N 109.778 0.00 1 722 174 158 ILE H H 8.349 0.00 1 723 174 158 ILE C C 174.611 0.01 1 724 174 158 ILE CA C 60.601 0.05 1 725 174 158 ILE CB C 38.203 0.01 1 726 174 158 ILE N N 120.998 0.00 1 727 175 159 ASN H H 9.263 0.00 1 728 175 159 ASN C C 174.293 0.01 1 729 175 159 ASN CA C 54.113 0.02 1 730 175 159 ASN CB C 40.817 0.05 1 731 175 159 ASN N N 124.858 0.00 1 732 176 160 VAL H H 7.768 0.00 1 733 176 160 VAL C C 172.205 0.01 1 734 176 160 VAL CA C 60.944 0.05 1 735 176 160 VAL CB C 33.356 0.03 1 736 176 160 VAL N N 119.895 0.05 1 737 177 161 TYR H H 8.782 0.00 1 738 177 161 TYR C C 174.135 0.00 1 739 177 161 TYR CA C 52.561 0.03 1 740 177 161 TYR CB C 39.598 0.03 1 741 177 161 TYR N N 131.664 0.00 1 742 178 162 HIS H H 10.027 0.00 1 743 178 162 HIS C C 173.300 0.01 1 744 178 162 HIS CA C 54.992 0.06 1 745 178 162 HIS CB C 31.832 0.02 1 746 178 162 HIS N N 128.369 0.00 1 747 179 163 VAL H H 9.090 0.00 1 748 179 163 VAL C C 174.174 0.01 1 749 179 163 VAL CA C 61.343 0.01 1 750 179 163 VAL CB C 35.512 0.08 1 751 179 163 VAL N N 125.941 0.00 1 752 180 164 LEU H H 9.379 0.00 1 753 180 164 LEU C C 175.271 0.00 1 754 180 164 LEU CA C 56.183 0.04 1 755 180 164 LEU CB C 40.196 0.00 1 756 180 164 LEU N N 132.869 0.00 1 757 181 165 CYS H H 8.846 0.00 1 758 181 165 CYS CA C 59.731 0.00 1 759 181 165 CYS N N 124.686 0.07 1 760 182 166 SER C C 171.193 0.00 1 761 182 166 SER CA C 57.740 0.00 1 762 183 167 SER H H 6.662 0.00 1 763 183 167 SER N N 109.878 0.00 1 764 184 168 HIS C C 177.045 0.00 1 765 184 168 HIS CA C 59.570 0.01 1 766 185 169 TYR H H 7.444 0.00 1 767 185 169 TYR C C 178.229 0.00 1 768 185 169 TYR CA C 58.133 0.07 1 769 185 169 TYR N N 114.765 0.00 1 770 186 170 SER H H 7.360 0.00 1 771 186 170 SER C C 175.254 0.00 1 772 186 170 SER CA C 60.784 0.04 1 773 186 170 SER CB C 69.290 0.00 1 774 186 170 SER N N 112.230 0.01 1 775 187 171 ALA H H 7.695 0.00 1 776 187 171 ALA C C 179.606 0.01 1 777 187 171 ALA CA C 55.839 0.04 1 778 187 171 ALA CB C 16.452 0.08 1 779 187 171 ALA N N 126.634 0.00 1 780 188 172 ARG H H 7.647 0.00 1 781 188 172 ARG C C 178.745 0.00 1 782 188 172 ARG CA C 57.166 0.00 1 783 188 172 ARG CB C 27.715 0.08 1 784 188 172 ARG N N 117.215 0.01 1 785 189 173 VAL H H 7.260 0.00 1 786 189 173 VAL C C 175.282 0.00 1 787 189 173 VAL CA C 66.037 0.02 1 788 189 173 VAL CB C 31.069 0.00 1 789 189 173 VAL N N 119.452 0.00 1 790 190 174 MET H H 7.225 0.00 1 791 190 174 MET C C 173.813 0.00 1 792 190 174 MET CA C 55.337 0.00 1 793 190 174 MET N N 114.381 0.00 1 794 192 176 LYS C C 178.652 0.00 1 795 192 176 LYS CA C 59.778 0.00 1 796 193 177 LEU H H 7.265 0.00 1 797 193 177 LEU C C 177.790 0.00 1 798 193 177 LEU CA C 54.512 0.02 1 799 193 177 LEU CB C 42.224 0.06 1 800 193 177 LEU N N 118.154 0.00 1 801 194 178 GLY H H 8.130 0.00 1 802 194 178 GLY C C 176.200 0.00 1 803 194 178 GLY CA C 45.498 0.07 1 804 194 178 GLY N N 107.579 0.00 1 805 195 179 PHE H H 8.451 0.00 1 806 195 179 PHE C C 175.061 0.00 1 807 195 179 PHE CA C 57.910 0.04 1 808 195 179 PHE CB C 39.405 0.01 1 809 195 179 PHE N N 121.676 0.00 1 810 196 180 HIS H H 9.276 0.00 1 811 196 180 HIS C C 173.553 0.00 1 812 196 180 HIS CA C 53.398 0.07 1 813 196 180 HIS CB C 30.936 0.01 1 814 196 180 HIS N N 116.069 0.00 1 815 197 181 GLU H H 8.932 0.00 1 816 197 181 GLU C C 177.506 0.01 1 817 197 181 GLU CA C 56.472 0.02 1 818 197 181 GLU CB C 30.617 0.03 1 819 197 181 GLU N N 125.243 0.00 1 820 198 182 VAL H H 9.009 0.00 1 821 198 182 VAL C C 174.567 0.01 1 822 198 182 VAL CA C 60.462 0.03 1 823 198 182 VAL CB C 31.997 0.03 1 824 198 182 VAL N N 119.592 0.01 1 825 199 183 PHE H H 7.233 0.00 1 826 199 183 PHE C C 171.936 0.00 1 827 199 183 PHE CA C 58.148 0.08 1 828 199 183 PHE CB C 40.295 0.02 1 829 199 183 PHE N N 120.005 0.00 1 830 200 184 ARG H H 6.874 0.00 1 831 200 184 ARG C C 172.689 0.02 1 832 200 184 ARG CA C 53.908 0.03 1 833 200 184 ARG CB C 32.369 0.02 1 834 200 184 ARG N N 125.343 0.00 1 835 201 185 MET H H 7.954 0.00 1 836 201 185 MET C C 174.351 0.01 1 837 201 185 MET CA C 54.154 0.01 1 838 201 185 MET CB C 35.576 0.00 1 839 201 185 MET N N 120.610 0.00 1 840 202 186 GLN H H 9.328 0.00 1 841 202 186 GLN C C 178.285 0.00 1 842 202 186 GLN CA C 55.089 0.04 1 843 202 186 GLN CB C 27.980 0.01 1 844 202 186 GLN N N 126.628 0.00 1 845 203 187 PHE H H 8.629 0.00 1 846 203 187 PHE C C 178.927 0.02 1 847 203 187 PHE CA C 61.001 0.06 1 848 203 187 PHE CB C 36.537 0.05 1 849 203 187 PHE N N 124.192 0.00 1 850 204 188 ALA H H 8.514 0.45 1 851 204 188 ALA C C 176.938 0.01 1 852 204 188 ALA CA C 53.729 0.03 1 853 204 188 ALA CB C 17.714 0.00 1 854 204 188 ALA N N 119.956 0.20 1 855 205 189 ASP H H 7.221 0.00 1 856 205 189 ASP C C 175.779 0.01 1 857 205 189 ASP CA C 53.680 0.04 1 858 205 189 ASP CB C 41.383 0.00 1 859 205 189 ASP N N 112.507 0.00 1 860 206 190 TYR H H 7.607 0.00 1 861 206 190 TYR C C 173.187 0.02 1 862 206 190 TYR CA C 56.950 0.01 1 863 206 190 TYR CB C 35.600 0.02 1 864 206 190 TYR N N 123.976 0.00 1 865 207 191 LYS H H 8.319 0.00 1 866 207 191 LYS C C 174.478 0.00 1 867 207 191 LYS CA C 52.300 0.00 1 868 207 191 LYS CB C 32.583 0.00 1 869 207 191 LYS N N 126.220 0.00 1 870 208 192 PRO C C 178.180 0.00 1 871 208 192 PRO CA C 64.692 0.00 1 872 208 192 PRO CB C 30.068 0.01 1 873 209 193 GLN H H 8.846 0.00 1 874 209 193 GLN C C 176.453 0.02 1 875 209 193 GLN CA C 54.503 0.06 1 876 209 193 GLN CB C 27.185 0.00 1 877 209 193 GLN N N 117.193 0.00 1 878 210 194 GLY H H 7.457 0.00 1 879 210 194 GLY C C 173.152 0.03 1 880 210 194 GLY CA C 45.058 0.03 1 881 210 194 GLY N N 106.424 0.00 1 882 211 195 GLU H H 7.239 0.00 1 883 211 195 GLU C C 175.777 0.01 1 884 211 195 GLU CA C 53.340 0.02 1 885 211 195 GLU CB C 31.933 0.08 1 886 211 195 GLU N N 118.576 0.00 1 887 212 196 VAL H H 8.778 0.00 1 888 212 196 VAL C C 175.954 0.01 1 889 212 196 VAL CA C 64.044 0.02 1 890 212 196 VAL CB C 31.043 0.05 1 891 212 196 VAL N N 124.859 0.01 1 892 213 197 VAL H H 7.476 0.00 1 893 213 197 VAL C C 175.076 0.00 1 894 213 197 VAL CA C 63.671 0.01 1 895 213 197 VAL CB C 33.535 0.01 1 896 213 197 VAL N N 127.985 0.00 1 897 214 198 PHE H H 8.884 0.00 1 898 214 198 PHE C C 173.671 0.00 1 899 214 198 PHE CA C 56.600 0.00 1 900 214 198 PHE CB C 41.406 0.00 1 901 214 198 PHE N N 116.697 0.00 1 902 216 200 PRO C C 174.856 0.00 1 903 216 200 PRO CA C 62.199 0.00 1 904 216 200 PRO CB C 31.562 0.01 1 905 217 201 ALA H H 7.991 0.00 1 906 217 201 ALA C C 176.702 0.02 1 907 217 201 ALA CA C 51.662 0.02 1 908 217 201 ALA CB C 18.493 0.01 1 909 217 201 ALA N N 123.207 0.00 1 910 218 202 ALA H H 8.156 0.00 1 911 218 202 ALA C C 174.523 0.00 1 912 218 202 ALA CA C 51.088 0.00 1 913 218 202 ALA CB C 15.974 0.00 1 914 218 202 ALA N N 122.547 0.00 1 915 219 203 PRO C C 174.172 0.00 1 916 219 203 PRO CA C 62.925 0.00 1 917 219 203 PRO CB C 31.660 0.01 1 918 220 204 HIS H H 8.269 0.00 1 919 220 204 HIS C C 175.652 0.01 1 920 220 204 HIS CA C 55.832 0.04 1 921 220 204 HIS CB C 28.211 0.04 1 922 220 204 HIS N N 127.034 0.00 1 923 221 205 VAL H H 8.557 0.00 1 924 221 205 VAL C C 176.753 0.02 1 925 221 205 VAL CA C 61.821 0.04 1 926 221 205 VAL CB C 32.849 0.01 1 927 221 205 VAL N N 119.072 0.00 1 928 222 206 GLY H H 7.682 0.00 1 929 222 206 GLY CA C 45.176 0.05 1 930 222 206 GLY N N 113.083 0.00 1 931 223 207 ILE H H 7.886 0.00 1 932 223 207 ILE C C 176.184 0.00 1 933 223 207 ILE CA C 56.754 0.06 1 934 223 207 ILE CB C 38.081 0.00 1 935 223 207 ILE N N 115.746 0.00 1 936 224 208 GLN H H 8.181 0.00 1 937 224 208 GLN C C 174.623 0.00 1 938 224 208 GLN CA C 54.319 0.00 1 939 224 208 GLN CB C 33.004 0.02 1 940 224 208 GLN N N 123.640 0.00 1 941 225 209 VAL H H 9.142 0.00 1 942 225 209 VAL C C 174.224 0.01 1 943 225 209 VAL CA C 62.267 0.01 1 944 225 209 VAL CB C 30.258 0.02 1 945 225 209 VAL N N 125.838 0.00 1 946 226 210 MET H H 8.794 0.11 1 947 226 210 MET C C 174.624 0.01 1 948 226 210 MET CA C 51.559 0.02 1 949 226 210 MET CB C 32.378 0.03 1 950 226 210 MET N N 127.509 0.53 1 951 227 211 ALA H H 9.273 0.00 1 952 227 211 ALA C C 175.359 0.01 1 953 227 211 ALA CA C 50.130 0.04 1 954 227 211 ALA CB C 22.196 0.02 1 955 227 211 ALA N N 123.323 0.00 1 956 228 212 LYS H H 8.430 0.00 1 957 228 212 LYS C C 174.274 0.00 1 958 228 212 LYS CA C 53.780 0.02 1 959 228 212 LYS CB C 33.520 0.01 1 960 228 212 LYS N N 122.357 0.00 1 961 229 213 GLU H H 8.127 0.01 1 962 229 213 GLU C C 176.064 0.02 1 963 229 213 GLU CA C 54.293 0.05 1 964 229 213 GLU CB C 28.664 0.04 1 965 229 213 GLU N N 125.639 0.00 1 966 230 214 VAL H H 8.165 0.00 1 967 230 214 VAL C C 180.891 0.00 1 968 230 214 VAL CA C 63.456 0.00 1 969 230 214 VAL CB C 32.074 0.00 1 970 230 214 VAL N N 128.513 0.02 1 stop_ save_