data_19421 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans:Promothiocin A in Complex with TipAS ; _BMRB_accession_number 19421 _BMRB_flat_file_name bmr19421.str _Entry_type original _Submission_date 2013-08-12 _Accession_date 2013-08-12 _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 Habazettl Judith . . 2 Allan Martin G. . 3 Jensen Pernille . . 4 Sass Hans-Juergen . . 5 Grzesiek Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 850 "13C chemical shifts" 600 "15N chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19422 'Nosiheptide in Complex with TipAS' stop_ _Original_release_date 2014-12-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Habazettl Judith . . 2 Allan Martin G. . 3 Jensen Pernille . . 4 Sass Hans-Juergen . . 5 Grzesiek Stephan . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Promothiocin A in Complex with TipAS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TipAS $TipAS 'Promothiocin A' $promothiocin_A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TipAS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TipAS _Molecular_mass 16453.025 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; MGINLTPEEKFEVFGDFDPD QYEEEVRERWGNTDAYRQSK EKTASYTKEDWQRIQDEADE LTRRFVALMDAGEPADSEGA MDAAEDHRQGIARNHYDCGY EMHTCLGEMYVSDERFTRNI DAAKPGLAAYMRDAILANAV RHTP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 110 MET 2 111 GLY 3 112 ILE 4 113 ASN 5 114 LEU 6 115 THR 7 116 PRO 8 117 GLU 9 118 GLU 10 119 LYS 11 120 PHE 12 121 GLU 13 122 VAL 14 123 PHE 15 124 GLY 16 125 ASP 17 126 PHE 18 127 ASP 19 128 PRO 20 129 ASP 21 130 GLN 22 131 TYR 23 132 GLU 24 133 GLU 25 134 GLU 26 135 VAL 27 136 ARG 28 137 GLU 29 138 ARG 30 139 TRP 31 140 GLY 32 141 ASN 33 142 THR 34 143 ASP 35 144 ALA 36 145 TYR 37 146 ARG 38 147 GLN 39 148 SER 40 149 LYS 41 150 GLU 42 151 LYS 43 152 THR 44 153 ALA 45 154 SER 46 155 TYR 47 156 THR 48 157 LYS 49 158 GLU 50 159 ASP 51 160 TRP 52 161 GLN 53 162 ARG 54 163 ILE 55 164 GLN 56 165 ASP 57 166 GLU 58 167 ALA 59 168 ASP 60 169 GLU 61 170 LEU 62 171 THR 63 172 ARG 64 173 ARG 65 174 PHE 66 175 VAL 67 176 ALA 68 177 LEU 69 178 MET 70 179 ASP 71 180 ALA 72 181 GLY 73 182 GLU 74 183 PRO 75 184 ALA 76 185 ASP 77 186 SER 78 187 GLU 79 188 GLY 80 189 ALA 81 190 MET 82 191 ASP 83 192 ALA 84 193 ALA 85 194 GLU 86 195 ASP 87 196 HIS 88 197 ARG 89 198 GLN 90 199 GLY 91 200 ILE 92 201 ALA 93 202 ARG 94 203 ASN 95 204 HIS 96 205 TYR 97 206 ASP 98 207 CYS 99 208 GLY 100 209 TYR 101 210 GLU 102 211 MET 103 212 HIS 104 213 THR 105 214 CYS 106 215 LEU 107 216 GLY 108 217 GLU 109 218 MET 110 219 TYR 111 220 VAL 112 221 SER 113 222 ASP 114 223 GLU 115 224 ARG 116 225 PHE 117 226 THR 118 227 ARG 119 228 ASN 120 229 ILE 121 230 ASP 122 231 ALA 123 232 ALA 124 233 LYS 125 234 PRO 126 235 GLY 127 236 LEU 128 237 ALA 129 238 ALA 130 239 TYR 131 240 MET 132 241 ARG 133 242 ASP 134 243 ALA 135 244 ILE 136 245 LEU 137 246 ALA 138 247 ASN 139 248 ALA 140 249 VAL 141 250 ARG 142 251 HIS 143 252 THR 144 253 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 BMRB 19422 TipAS 100.00 144 100.00 100.00 5.84e-102 PDB 1NY9 "Antibiotic Binding Domain Of A Tipa-Class Multidrug Resistance Transcriptional Regulator" 99.31 143 100.00 100.00 4.00e-101 PDB 2MBZ "Structural Basis Of A Thiopeptide Antibiotic Multidrug Resistance System From Streptomyces Lividans:promothiocin A In Complex W" 100.00 144 100.00 100.00 5.84e-102 PDB 2MC0 "Structural Basis Of A Thiopeptide Antibiotic Multidrug Resistance System From Streptomyces Lividans:nosiheptide In Complex With" 100.00 144 100.00 100.00 5.84e-102 DBJ BAD11210 "TipA [Expression vector pTip-NH1]" 100.00 253 100.00 100.00 1.75e-101 DBJ BAD11216 "TipA [Expression vector pTip-CH1]" 100.00 253 100.00 100.00 1.75e-101 DBJ BAD11222 "TipA [Expression vector pTip-NH2]" 100.00 253 100.00 100.00 1.75e-101 DBJ BAD11228 "TipA [Expression vector pTip-CH2]" 100.00 253 100.00 100.00 1.75e-101 DBJ BAD11234 "TipA [Expression vector pTip-LNH1]" 100.00 253 100.00 100.00 1.75e-101 EMBL CAB42766 "transcriptional regulator [Streptomyces coelicolor A3(2)]" 100.00 253 100.00 100.00 1.75e-101 GB AAB27737 "TipAL-AS [Streptomyces lividans]" 100.00 253 100.00 100.00 1.75e-101 GB AAC13653 "thiostreptin-induced protein [Streptomyces lividans]" 100.00 144 100.00 100.00 5.84e-102 GB AIJ15084 "HTH-type transcriptional activator TipA [Streptomyces lividans TK24]" 100.00 253 100.00 100.00 1.75e-101 GB AIV35032 "transcriptional regulator [Streptomyces sp. CCM_MD2014]" 100.00 253 97.22 100.00 1.20e-98 GB EFD68501 "thiostrepton inducible protein [Streptomyces lividans TK24]" 100.00 253 100.00 100.00 1.75e-101 REF NP_627619 "transcriptional regulator [Streptomyces coelicolor A3(2)]" 100.00 253 100.00 100.00 1.75e-101 REF WP_003975420 "MULTISPECIES: HTH-type transcriptional activator TipA [Streptomyces]" 100.00 253 100.00 100.00 1.75e-101 REF WP_007452041 "MULTISPECIES: transcriptional regulator [Streptomyces]" 100.00 253 97.22 100.00 8.26e-99 REF WP_052836374 "transcriptional regulator [Streptomyces aureofaciens]" 99.31 253 97.20 98.60 6.92e-98 SP P0A4T8 "RecName: Full=HTH-type transcriptional activator TipA" 100.00 253 100.00 100.00 1.75e-101 SP P0A4T9 "RecName: Full=HTH-type transcriptional activator TipA" 100.00 253 100.00 100.00 1.75e-101 stop_ save_ save_promothiocin_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common promothiocin_A _Molecular_mass 605.680 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence SXVGXAXAXXAX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 501 SER 2 502 BB9 3 503 VAL 4 504 GLY 5 505 MOZ 6 506 ALA 7 507 BB9 8 508 ALA 9 509 MOZ 10 510 MH7 11 511 DHA 12 512 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_BB9 _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-amino-3-sulfanylprop-2-enoic acid' _BMRB_code BB9 _PDB_code BB9 _Standard_residue_derivative . _Molecular_mass 119.142 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? OXT OXT O . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HB HB H . 0 . ? HXT HXT H . 0 . ? HG HG 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 N CA ? ? SING CA C ? ? DOUB CA CB ? ? DOUB C O ? ? SING C OXT ? ? SING CB SG ? ? SING N HN1 ? ? SING N HN2 ? ? SING CB HB ? ? SING OXT HXT ? ? SING SG HG ? ? stop_ save_ save_chem_comp_DHA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '2-AMINO-ACRYLIC ACID' _BMRB_code DHA _PDB_code DHA _Standard_residue_derivative . _Molecular_mass 87.077 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_MOZ _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-amino-3-hydroxybut-2-enoic acid' _BMRB_code MOZ _PDB_code MOZ _Standard_residue_derivative . _Molecular_mass 117.103 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? OG OG O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? C6 C6 C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H61 H61 H . 0 . ? HXT HXT 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 C6 CB ? ? SING OG CB ? ? DOUB CB CA ? ? SING CA N ? ? SING CA C ? ? DOUB O C ? ? SING C OXT ? ? SING N H ? ? SING N H2 ? ? SING OG H3 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING C6 H61 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_MH7 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide _BMRB_code MH7 _PDB_code MH7 _Standard_residue_derivative . _Molecular_mass 377.524 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C01 C01 C . 0 . ? C02 C02 C . 0 . ? C03 C03 C . 0 . ? C04 C04 C . 0 . ? N05 N05 N . 0 . ? C06 C06 C . 0 . ? N07 N07 N . 0 . ? C08 C08 C . 0 . ? C09 C09 C . 0 . ? C10 C10 C . 0 . ? O11 O11 O . 0 . ? N12 N12 N . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? N19 N19 N . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? O24 O24 O . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? N27 N27 N . 0 . ? H012 H012 H . 0 . ? H011 H011 H . 0 . ? H013 H013 H . 0 . ? H021 H021 H . 0 . ? H022 H022 H . 0 . ? H031 H031 H . 0 . ? H032 H032 H . 0 . ? H041 H041 H . 0 . ? H042 H042 H . 0 . ? H051 H051 H . 0 . ? H081 H081 H . 0 . ? H133 H133 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H152 H152 H . 0 . ? H151 H151 H . 0 . ? H162 H162 H . 0 . ? H161 H161 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H171 H171 H . 0 . ? H191 H191 H . 0 . ? H201 H201 H . 0 . ? H212 H212 H . 0 . ? H211 H211 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H231 H231 H . 0 . ? H241 H241 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H261 H261 H . 0 . ? H262 H262 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 C16 C17 ? ? SING C16 C15 ? ? SING C14 C15 ? ? SING C14 N12 ? ? SING N12 C13 ? ? SING N12 C10 ? ? DOUB O11 C10 ? ? SING C10 C09 ? ? SING C26 C25 ? ? SING C26 C20 ? ? DOUB C09 C08 ? ? SING C09 C18 ? ? SING N19 C18 ? ? SING N19 C20 ? ? SING C08 N07 ? ? DOUB C18 N27 ? ? SING C25 C23 ? ? SING C20 C21 ? ? DOUB N07 C06 ? ? SING N27 C06 ? ? SING C23 O24 ? ? SING C23 C22 ? ? SING C06 N05 ? ? SING C21 C22 ? ? SING N05 C04 ? ? SING C04 C03 ? ? SING C03 C02 ? ? SING C01 C02 ? ? SING C01 H012 ? ? SING C01 H011 ? ? SING C01 H013 ? ? SING C02 H021 ? ? SING C02 H022 ? ? SING C03 H031 ? ? SING C03 H032 ? ? SING C04 H041 ? ? SING C04 H042 ? ? SING N05 H051 ? ? SING C08 H081 ? ? SING C13 H133 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 H152 ? ? SING C15 H151 ? ? SING C16 H162 ? ? SING C16 H161 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C17 H171 ? ? SING N19 H191 ? ? SING C20 H201 ? ? SING C21 H212 ? ? SING C21 H211 ? ? SING C22 H221 ? ? SING C22 H222 ? ? SING C23 H231 ? ? SING O24 H241 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING C26 H261 ? ? SING C26 H262 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TipAS 'Streptomyces lividans' 1916 Bacteria . Streptomyces lividans $promothiocin_A 'Streptomyces sp. SF2741' 1883 Bacteria . Streptomyces SF2741 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 $TipAS 'recombinant technology' . . . XL1-Blue pDS8 $promothiocin_A 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N labeled TipAS in complex with promothiocin A' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TipAS 1 mM '[U-98% 15N]' $promothiocin_A 2 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C-15N labeled TipAS in complex with promothiocin A' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TipAS 1 mM '[U-100% 13C; U-100% 15N]' $promothiocin_A 2 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '13C-15N labeled TipAS in complex with promothiocin A in D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TipAS 1 mM '[U-100% 13C; U-100% 15N]' $promothiocin_A 2 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 w/v 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '13C-15N labeled TipAS in complex with promothiocin A in phage Pf1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TipAS 0.8 mM '[U-100% 13C; U-100% 15N]' $promothiocin_A 1.6 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'Pf1 phage' 10 mg/mL 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.30 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2012 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 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version talos+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle prediction' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'experiment/data collection' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'experiment/data collection' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'TXI probe head' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details 'TCI probe head' 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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aliphatic' _Sample_label $sample_3 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_HAHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name HAHB _Sample_label $sample_3 save_ save_CBCANH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_2 save_ save_13C'-{13C_}_spin-echo_difference_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C'-{13C } spin-echo difference 1H-15N HSQC' _Sample_label $sample_2 save_ save_15N-{13C_}_spin-echo_difference_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{13C } spin-echo difference 1H-15N HSQC' _Sample_label $sample_2 save_ save_13C'-{13C_}_spin-echo_difference_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C'-{13C } spin-echo difference 1H-13C HSQC' _Sample_label $sample_2 save_ save_15N-{13C_}_spin-echo_difference_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{13C } spin-echo difference 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_ROESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N ROESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_4D_13C-13C-NOESY-HMQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C-NOESY-HMQC' _Sample_label $sample_3 save_ save_2D_NOESY_filtered_against_1H_bound_to_13C_or_15N_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY filtered against 1H bound to 13C or 15N' _Sample_label $sample_3 save_ save_2D_NOESY_filtered_against_1H_bound_to_13C_or_15N_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY filtered against 1H bound to 13C or 15N' _Sample_label $sample_2 save_ save_2D_HOHAHA_filtered_against_1H_bound_to_13C_or_15N_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HOHAHA filtered against 1H bound to 13C or 15N' _Sample_label $sample_3 save_ save_Doublet-separated_sensitivity-enhanced_1H-15N_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name 'Doublet-separated sensitivity-enhanced 1H-15N HSQC' _Sample_label $sample_2 save_ save_Doublet-separated_sensitivity-enhanced_1H-15N_HSQC_24 _Saveframe_category NMR_applied_experiment _Experiment_name 'Doublet-separated sensitivity-enhanced 1H-15N HSQC' _Sample_label $sample_4 save_ save_J-resolved_constant-time_13C-HSQC_25 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-resolved constant-time 13C-HSQC' _Sample_label $sample_2 save_ save_J-resolved_constant-time_13C-HSQC_26 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-resolved constant-time 13C-HSQC' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_aromatic_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 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' 0.055 . M pH 5.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.055 . M pH 5.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.055 . M pH 5.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.055 . M pH 5.9 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D C(CO)NH TOCSY' '3D HBHA(CO)NH' '3D H(CCO)NH TOCSY' '3D HCCH-TOCSY aliphatic' '3D HNHA' HAHB CBCANH '3D 1H-15N NOESY' '3D 1H-13C NOESY' '4D 13C-13C-NOESY-HMQC' '2D NOESY filtered against 1H bound to 13C or 15N' '2D HOHAHA filtered against 1H bound to 13C or 15N' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TipAS _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 1 111 2 GLY HA2 H 3.801 0.008 2 2 111 2 GLY HA3 H 3.763 0.003 2 3 111 2 GLY C C 170.675 0.000 1 4 111 2 GLY CA C 42.842 0.086 1 5 112 3 ILE H H 9.698 0.008 1 6 112 3 ILE HA H 4.297 0.006 1 7 112 3 ILE HB H 1.863 0.007 1 8 112 3 ILE HG12 H 1.114 0.009 1 9 112 3 ILE HG13 H 1.333 0.006 1 10 112 3 ILE HG2 H 0.829 0.012 1 11 112 3 ILE HD1 H 0.101 0.006 1 12 112 3 ILE C C 176.222 0.000 1 13 112 3 ILE CA C 62.092 0.083 1 14 112 3 ILE CB C 38.688 0.063 1 15 112 3 ILE CG2 C 17.470 0.037 1 16 112 3 ILE CD1 C 14.072 0.050 1 17 112 3 ILE N N 121.382 0.051 1 18 113 4 ASN H H 8.908 0.025 1 19 113 4 ASN HA H 4.811 0.003 1 20 113 4 ASN HB2 H 2.913 0.037 2 21 113 4 ASN HB3 H 3.126 0.014 2 22 113 4 ASN HD21 H 7.764 0.017 1 23 113 4 ASN HD22 H 6.972 0.026 1 24 113 4 ASN C C 174.382 0.000 1 25 113 4 ASN CA C 53.159 0.062 1 26 113 4 ASN CB C 37.067 0.075 1 27 113 4 ASN N N 124.163 0.052 1 28 113 4 ASN ND2 N 112.233 0.021 1 29 114 5 LEU H H 7.755 0.012 1 30 114 5 LEU HA H 4.970 0.004 1 31 114 5 LEU HB2 H 1.269 0.006 2 32 114 5 LEU HB3 H 1.785 0.008 2 33 114 5 LEU HG H 1.591 0.006 1 34 114 5 LEU HD1 H 1.014 0.007 2 35 114 5 LEU HD2 H 0.720 0.007 2 36 114 5 LEU C C 177.083 0.000 1 37 114 5 LEU CA C 53.357 0.063 1 38 114 5 LEU CB C 46.644 0.042 1 39 114 5 LEU CG C 27.298 0.071 1 40 114 5 LEU CD1 C 23.580 0.081 2 41 114 5 LEU CD2 C 26.275 0.022 2 42 114 5 LEU N N 120.054 0.084 1 43 115 6 THR H H 9.290 0.005 1 44 115 6 THR HA H 4.646 0.003 1 45 115 6 THR HB H 4.820 0.007 1 46 115 6 THR HG2 H 1.380 0.004 1 47 115 6 THR CA C 60.734 0.046 1 48 115 6 THR CB C 67.912 0.039 1 49 115 6 THR CG2 C 21.885 0.013 1 50 115 6 THR N N 114.182 0.020 1 51 116 7 PRO HA H 4.127 0.003 1 52 116 7 PRO HB2 H 1.894 0.006 2 53 116 7 PRO HB3 H 2.388 0.006 2 54 116 7 PRO HG2 H 2.057 0.005 2 55 116 7 PRO HG3 H 2.240 0.004 2 56 116 7 PRO HD2 H 3.938 0.004 1 57 116 7 PRO HD3 H 3.938 0.004 1 58 116 7 PRO C C 179.374 0.000 1 59 116 7 PRO CA C 66.457 0.042 1 60 116 7 PRO CB C 31.684 0.026 1 61 116 7 PRO CG C 28.331 0.055 1 62 116 7 PRO CD C 50.192 0.023 1 63 117 8 GLU H H 8.758 0.003 1 64 117 8 GLU HA H 4.114 0.007 1 65 117 8 GLU HB2 H 1.981 0.008 2 66 117 8 GLU HB3 H 2.075 0.005 2 67 117 8 GLU HG2 H 2.272 0.006 1 68 117 8 GLU HG3 H 2.469 0.003 1 69 117 8 GLU C C 179.571 0.000 1 70 117 8 GLU CA C 60.454 0.051 1 71 117 8 GLU CB C 28.894 0.063 1 72 117 8 GLU CG C 37.107 0.039 1 73 117 8 GLU N N 117.008 0.014 1 74 118 9 GLU H H 7.787 0.004 1 75 118 9 GLU HA H 4.057 0.007 1 76 118 9 GLU HB2 H 2.550 0.009 1 77 118 9 GLU HB3 H 1.749 0.009 1 78 118 9 GLU HG2 H 2.136 0.006 1 79 118 9 GLU HG3 H 2.565 0.010 1 80 118 9 GLU C C 178.541 0.000 1 81 118 9 GLU CA C 58.898 0.050 1 82 118 9 GLU CB C 31.761 0.066 1 83 118 9 GLU CG C 37.807 0.039 1 84 118 9 GLU N N 120.832 0.043 1 85 119 10 LYS H H 8.802 0.004 1 86 119 10 LYS HA H 3.849 0.004 1 87 119 10 LYS HB2 H 1.908 0.019 1 88 119 10 LYS HB3 H 2.041 0.004 1 89 119 10 LYS HG2 H 1.324 0.012 2 90 119 10 LYS HG3 H 1.569 0.007 2 91 119 10 LYS HD2 H 1.563 0.005 1 92 119 10 LYS HD3 H 1.563 0.005 1 93 119 10 LYS HE2 H 2.657 0.011 2 94 119 10 LYS HE3 H 2.787 0.010 2 95 119 10 LYS C C 178.013 0.000 1 96 119 10 LYS CA C 60.624 0.052 1 97 119 10 LYS CB C 32.538 0.034 1 98 119 10 LYS CG C 27.083 0.039 1 99 119 10 LYS CD C 30.040 0.037 1 100 119 10 LYS CE C 41.487 0.084 1 101 119 10 LYS N N 117.729 0.028 1 102 120 11 PHE H H 7.942 0.004 1 103 120 11 PHE HA H 4.629 0.004 1 104 120 11 PHE HB2 H 3.206 0.004 1 105 120 11 PHE HB3 H 3.095 0.006 1 106 120 11 PHE HD1 H 7.220 0.003 3 107 120 11 PHE HD2 H 7.220 0.003 3 108 120 11 PHE HE1 H 7.273 0.004 3 109 120 11 PHE HE2 H 7.273 0.004 3 110 120 11 PHE HZ H 7.247 0.002 1 111 120 11 PHE C C 178.739 0.000 1 112 120 11 PHE CA C 60.474 0.083 1 113 120 11 PHE CB C 38.940 0.025 1 114 120 11 PHE CD1 C 132.007 0.024 3 115 120 11 PHE CD2 C 132.007 0.024 3 116 120 11 PHE CE1 C 131.143 0.004 3 117 120 11 PHE CE2 C 131.143 0.004 3 118 120 11 PHE CZ C 129.846 0.008 1 119 120 11 PHE N N 117.996 0.018 1 120 121 12 GLU H H 7.899 0.010 1 121 121 12 GLU HA H 3.782 0.004 1 122 121 12 GLU HB2 H 2.164 0.007 2 123 121 12 GLU HB3 H 2.217 0.010 2 124 121 12 GLU HG2 H 2.155 0.005 2 125 121 12 GLU HG3 H 2.468 0.014 2 126 121 12 GLU C C 177.281 0.000 1 127 121 12 GLU CA C 59.438 0.048 1 128 121 12 GLU CB C 29.843 0.059 1 129 121 12 GLU CG C 36.093 0.069 1 130 121 12 GLU N N 119.499 0.049 1 131 122 13 VAL H H 7.658 0.003 1 132 122 13 VAL HA H 3.708 0.004 1 133 122 13 VAL HB H 1.295 0.006 1 134 122 13 VAL HG1 H -0.085 0.006 2 135 122 13 VAL HG2 H 0.793 0.005 2 136 122 13 VAL C C 177.123 0.000 1 137 122 13 VAL CA C 65.126 0.065 1 138 122 13 VAL CB C 33.312 0.025 1 139 122 13 VAL CG1 C 21.262 0.009 1 140 122 13 VAL CG2 C 21.965 0.060 1 141 122 13 VAL N N 115.132 0.043 1 142 123 14 PHE H H 8.702 0.004 1 143 123 14 PHE HA H 4.553 0.006 1 144 123 14 PHE HB2 H 3.092 0.003 1 145 123 14 PHE HB3 H 3.740 0.008 1 146 123 14 PHE HD1 H 7.337 0.004 3 147 123 14 PHE HD2 H 7.337 0.004 3 148 123 14 PHE HE1 H 6.981 0.004 3 149 123 14 PHE HE2 H 6.981 0.004 3 150 123 14 PHE HZ H 6.491 0.012 1 151 123 14 PHE C C 177.798 0.000 1 152 123 14 PHE CA C 58.306 0.054 1 153 123 14 PHE CB C 41.041 0.029 1 154 123 14 PHE CD1 C 131.897 0.083 3 155 123 14 PHE CD2 C 131.897 0.083 3 156 123 14 PHE CE1 C 130.855 0.080 3 157 123 14 PHE CE2 C 130.855 0.080 3 158 123 14 PHE CZ C 128.965 0.031 1 159 123 14 PHE N N 114.752 0.023 1 160 124 15 GLY H H 8.048 0.005 1 161 124 15 GLY HA2 H 3.200 0.007 2 162 124 15 GLY HA3 H 3.797 0.007 2 163 124 15 GLY C C 174.102 0.000 1 164 124 15 GLY CA C 46.362 0.050 1 165 124 15 GLY N N 112.030 0.072 1 166 125 16 ASP H H 8.640 0.012 1 167 125 16 ASP HA H 4.609 0.004 1 168 125 16 ASP HB2 H 2.660 0.005 2 169 125 16 ASP HB3 H 2.799 0.005 2 170 125 16 ASP C C 175.962 0.000 1 171 125 16 ASP CA C 54.791 0.024 1 172 125 16 ASP CB C 40.793 0.023 1 173 125 16 ASP N N 124.486 0.010 1 174 126 17 PHE H H 7.591 0.007 1 175 126 17 PHE HA H 4.396 0.002 1 176 126 17 PHE HB2 H 2.971 0.009 1 177 126 17 PHE HB3 H 3.148 0.007 1 178 126 17 PHE HD1 H 6.984 0.004 3 179 126 17 PHE HD2 H 6.984 0.004 3 180 126 17 PHE HE1 H 6.659 0.010 3 181 126 17 PHE HE2 H 6.659 0.010 3 182 126 17 PHE HZ H 6.645 0.011 1 183 126 17 PHE C C 173.028 0.000 1 184 126 17 PHE CA C 57.772 0.065 1 185 126 17 PHE CB C 40.010 0.072 1 186 126 17 PHE CD1 C 131.547 0.087 3 187 126 17 PHE CD2 C 131.547 0.087 3 188 126 17 PHE CE1 C 130.603 0.059 3 189 126 17 PHE CE2 C 130.603 0.059 3 190 126 17 PHE CZ C 128.987 0.014 1 191 126 17 PHE N N 121.546 0.019 1 192 127 18 ASP H H 7.679 0.008 1 193 127 18 ASP HA H 4.693 0.006 1 194 127 18 ASP HB2 H 2.302 0.003 2 195 127 18 ASP HB3 H 2.633 0.006 2 196 127 18 ASP CA C 48.616 0.048 1 197 127 18 ASP CB C 41.572 0.039 1 198 127 18 ASP N N 124.320 0.035 1 199 128 19 PRO HA H 4.520 0.005 1 200 128 19 PRO HB2 H 2.106 0.003 2 201 128 19 PRO HB3 H 2.295 0.004 2 202 128 19 PRO HG2 H 1.815 0.012 2 203 128 19 PRO HG3 H 1.902 0.005 2 204 128 19 PRO HD2 H 3.444 0.009 2 205 128 19 PRO HD3 H 3.566 0.006 2 206 128 19 PRO C C 177.155 0.000 1 207 128 19 PRO CA C 65.079 0.019 1 208 128 19 PRO CB C 34.242 0.034 1 209 128 19 PRO CG C 24.795 0.043 1 210 128 19 PRO CD C 49.712 0.023 1 211 129 20 ASP H H 7.615 0.014 1 212 129 20 ASP HA H 4.374 0.003 1 213 129 20 ASP HB2 H 2.621 0.008 2 214 129 20 ASP HB3 H 2.723 0.003 2 215 129 20 ASP C C 178.339 0.000 1 216 129 20 ASP CA C 56.480 0.093 1 217 129 20 ASP CB C 39.995 0.076 1 218 129 20 ASP N N 115.890 0.052 1 219 130 21 GLN H H 7.154 0.006 1 220 130 21 GLN HA H 3.877 0.006 1 221 130 21 GLN HB2 H 1.438 0.010 2 222 130 21 GLN HB3 H 1.633 0.008 2 223 130 21 GLN CA C 57.502 0.022 1 224 130 21 GLN CB C 28.121 0.047 1 225 130 21 GLN N N 118.538 0.069 1 226 131 22 TYR H H 7.611 0.003 1 227 131 22 TYR HA H 4.952 0.005 1 228 131 22 TYR HB2 H 2.845 0.007 2 229 131 22 TYR HB3 H 3.507 0.008 2 230 131 22 TYR HD1 H 6.968 0.006 3 231 131 22 TYR HD2 H 6.968 0.006 3 232 131 22 TYR HE1 H 6.519 0.004 3 233 131 22 TYR HE2 H 6.519 0.004 3 234 131 22 TYR C C 175.160 0.000 1 235 131 22 TYR CA C 56.457 0.073 1 236 131 22 TYR CB C 40.053 0.053 1 237 131 22 TYR CD1 C 133.341 0.027 3 238 131 22 TYR CD2 C 133.341 0.027 3 239 131 22 TYR CE1 C 118.455 0.077 3 240 131 22 TYR CE2 C 118.455 0.077 3 241 131 22 TYR N N 115.911 0.000 1 242 132 23 GLU H H 7.159 0.011 1 243 132 23 GLU HA H 3.938 0.006 1 244 132 23 GLU HB2 H 2.060 0.004 2 245 132 23 GLU HB3 H 2.190 0.077 2 246 132 23 GLU HG2 H 2.316 0.004 2 247 132 23 GLU HG3 H 2.361 0.020 2 248 132 23 GLU C C 178.404 0.000 1 249 132 23 GLU CA C 60.506 0.029 1 250 132 23 GLU CB C 29.956 0.071 1 251 132 23 GLU CG C 35.855 0.072 1 252 132 23 GLU N N 120.510 0.051 1 253 133 24 GLU H H 8.608 0.005 1 254 133 24 GLU HA H 3.964 0.006 1 255 133 24 GLU HB2 H 1.889 0.004 2 256 133 24 GLU HB3 H 1.967 0.011 2 257 133 24 GLU HG2 H 2.275 0.000 2 258 133 24 GLU HG3 H 2.216 0.003 2 259 133 24 GLU C C 177.825 0.000 1 260 133 24 GLU CA C 59.421 0.033 1 261 133 24 GLU CB C 28.626 0.057 1 262 133 24 GLU N N 118.442 0.016 1 263 134 25 GLU H H 7.857 0.004 1 264 134 25 GLU HA H 3.952 0.005 1 265 134 25 GLU HB2 H 2.191 0.009 1 266 134 25 GLU HB3 H 2.191 0.009 1 267 134 25 GLU HG3 H 2.305 0.001 2 268 134 25 GLU C C 177.954 0.000 1 269 134 25 GLU CA C 59.057 0.058 1 270 134 25 GLU CB C 28.796 0.083 1 271 134 25 GLU N N 122.120 0.085 1 272 135 26 VAL H H 8.369 0.010 1 273 135 26 VAL HA H 3.947 0.006 1 274 135 26 VAL HB H 2.177 0.008 1 275 135 26 VAL HG1 H 1.030 0.006 2 276 135 26 VAL HG2 H 0.659 0.022 2 277 135 26 VAL C C 177.808 0.000 1 278 135 26 VAL CA C 65.765 0.057 1 279 135 26 VAL CB C 31.333 0.038 1 280 135 26 VAL CG1 C 22.953 0.021 2 281 135 26 VAL CG2 C 20.829 0.032 2 282 135 26 VAL N N 118.460 0.050 1 283 136 27 ARG H H 7.629 0.008 1 284 136 27 ARG HA H 4.027 0.004 1 285 136 27 ARG HB2 H 1.818 0.005 1 286 136 27 ARG HB3 H 1.818 0.005 1 287 136 27 ARG HG2 H 1.516 0.010 1 288 136 27 ARG HG3 H 1.516 0.010 1 289 136 27 ARG HD2 H 3.210 0.011 1 290 136 27 ARG HD3 H 3.210 0.011 1 291 136 27 ARG CA C 59.477 0.039 1 292 136 27 ARG CB C 30.067 0.070 1 293 136 27 ARG CD C 43.498 0.058 1 294 136 27 ARG N N 118.317 0.036 1 295 137 28 GLU H H 8.482 0.004 1 296 137 28 GLU HA H 3.747 0.007 1 297 137 28 GLU HB2 H 1.870 0.005 2 298 137 28 GLU HB3 H 1.987 0.006 2 299 137 28 GLU HG2 H 2.077 0.007 2 300 137 28 GLU HG3 H 2.229 0.016 2 301 137 28 GLU C C 178.540 0.000 1 302 137 28 GLU CA C 59.310 0.027 1 303 137 28 GLU CB C 29.509 0.037 1 304 137 28 GLU CG C 35.991 0.076 1 305 137 28 GLU N N 120.331 0.000 1 306 138 29 ARG H H 8.169 0.006 1 307 138 29 ARG HA H 3.581 0.008 1 308 138 29 ARG HB2 H -0.055 0.019 2 309 138 29 ARG HB3 H 0.021 0.004 2 310 138 29 ARG HG2 H 1.306 0.012 2 311 138 29 ARG HG3 H 1.507 0.000 2 312 138 29 ARG HD2 H 1.998 0.010 2 313 138 29 ARG HD3 H 2.826 0.005 2 314 138 29 ARG CA C 58.661 0.054 1 315 138 29 ARG CB C 29.937 0.031 1 316 138 29 ARG CD C 44.185 0.045 1 317 138 29 ARG N N 115.408 0.015 1 318 139 30 TRP H H 7.658 0.007 1 319 139 30 TRP HA H 4.111 0.004 1 320 139 30 TRP HB3 H 1.967 0.013 2 321 139 30 TRP HD1 H 6.890 0.009 1 322 139 30 TRP HE1 H 9.530 0.016 1 323 139 30 TRP HE3 H 6.643 0.011 1 324 139 30 TRP HZ2 H 7.092 0.006 1 325 139 30 TRP HZ3 H 6.768 0.006 1 326 139 30 TRP HH2 H 6.877 0.007 1 327 139 30 TRP C C 176.885 0.000 1 328 139 30 TRP CA C 58.168 0.000 1 329 139 30 TRP CB C 31.739 0.023 1 330 139 30 TRP CD1 C 126.450 0.163 1 331 139 30 TRP CE3 C 120.494 0.114 1 332 139 30 TRP CZ2 C 113.636 0.029 1 333 139 30 TRP CZ3 C 121.174 0.014 1 334 139 30 TRP CH2 C 124.319 0.036 1 335 139 30 TRP N N 120.809 0.040 1 336 139 30 TRP NE1 N 128.628 0.056 1 337 140 31 GLY H H 7.665 0.004 1 338 140 31 GLY HA2 H 2.639 0.008 2 339 140 31 GLY HA3 H 3.613 0.004 2 340 140 31 GLY C C 173.306 0.000 1 341 140 31 GLY CA C 46.476 0.058 1 342 140 31 GLY N N 111.272 0.036 1 343 141 32 ASN H H 8.319 0.008 1 344 141 32 ASN HA H 5.053 0.008 1 345 141 32 ASN HB2 H 2.745 0.006 2 346 141 32 ASN HB3 H 2.901 0.010 2 347 141 32 ASN HD21 H 7.538 0.004 2 348 141 32 ASN HD22 H 6.874 0.003 2 349 141 32 ASN C C 175.911 0.000 1 350 141 32 ASN CA C 52.254 0.060 1 351 141 32 ASN CB C 38.247 0.013 1 352 141 32 ASN N N 115.822 0.023 1 353 141 32 ASN ND2 N 112.490 0.007 1 354 142 33 THR H H 7.936 0.006 1 355 142 33 THR HA H 4.735 0.010 1 356 142 33 THR HB H 4.849 0.007 1 357 142 33 THR HG2 H 1.730 0.007 1 358 142 33 THR C C 175.718 0.000 1 359 142 33 THR CA C 61.005 0.025 1 360 142 33 THR CB C 73.005 0.038 1 361 142 33 THR CG2 C 22.849 0.031 1 362 142 33 THR N N 109.991 0.016 1 363 143 34 ASP H H 9.115 0.008 1 364 143 34 ASP HA H 4.519 0.004 1 365 143 34 ASP HB2 H 2.697 0.005 1 366 143 34 ASP HB3 H 2.697 0.005 1 367 143 34 ASP C C 178.341 0.000 1 368 143 34 ASP CA C 57.445 0.041 1 369 143 34 ASP CB C 40.250 0.042 1 370 143 34 ASP N N 124.210 0.034 1 371 144 35 ALA H H 8.303 0.010 1 372 144 35 ALA HA H 3.860 0.003 1 373 144 35 ALA HB H 0.350 0.005 1 374 144 35 ALA C C 178.825 0.000 1 375 144 35 ALA CA C 54.980 0.037 1 376 144 35 ALA CB C 18.055 0.047 1 377 144 35 ALA N N 121.107 0.012 1 378 145 36 TYR H H 8.063 0.004 1 379 145 36 TYR HA H 4.206 0.004 1 380 145 36 TYR HB2 H 2.832 0.005 1 381 145 36 TYR HB3 H 3.293 0.007 1 382 145 36 TYR HD1 H 6.758 0.008 3 383 145 36 TYR HD2 H 6.758 0.008 3 384 145 36 TYR HE1 H 6.776 0.004 3 385 145 36 TYR HE2 H 6.776 0.004 3 386 145 36 TYR C C 177.475 0.000 1 387 145 36 TYR CA C 62.440 0.035 1 388 145 36 TYR CB C 40.172 0.035 1 389 145 36 TYR CD1 C 133.356 0.032 3 390 145 36 TYR CD2 C 133.356 0.032 3 391 145 36 TYR CE1 C 117.815 0.042 3 392 145 36 TYR CE2 C 117.815 0.042 3 393 145 36 TYR N N 117.321 0.020 1 394 146 37 ARG H H 7.935 0.005 1 395 146 37 ARG HA H 3.909 0.007 1 396 146 37 ARG HB2 H 2.078 0.008 2 397 146 37 ARG HB3 H 2.140 0.007 2 398 146 37 ARG HG2 H 1.695 0.004 2 399 146 37 ARG HG3 H 1.937 0.006 2 400 146 37 ARG HD2 H 3.287 0.007 2 401 146 37 ARG HD3 H 3.337 0.006 2 402 146 37 ARG HE H 7.495 0.001 1 403 146 37 ARG C C 179.507 0.000 1 404 146 37 ARG CA C 60.249 0.022 1 405 146 37 ARG CB C 30.035 0.120 1 406 146 37 ARG CG C 28.141 0.043 1 407 146 37 ARG CD C 43.143 0.030 1 408 146 37 ARG N N 119.816 0.052 1 409 146 37 ARG NE N 83.375 0.012 1 410 147 38 GLN H H 8.857 0.012 1 411 147 38 GLN HA H 4.099 0.008 1 412 147 38 GLN HB2 H 2.209 0.007 2 413 147 38 GLN HB3 H 2.292 0.007 2 414 147 38 GLN HG2 H 2.365 0.005 2 415 147 38 GLN HG3 H 2.659 0.004 2 416 147 38 GLN HE21 H 7.428 0.003 2 417 147 38 GLN HE22 H 6.882 0.005 2 418 147 38 GLN C C 178.835 0.000 1 419 147 38 GLN CA C 59.207 0.062 1 420 147 38 GLN CB C 28.656 0.087 1 421 147 38 GLN CG C 34.300 0.021 1 422 147 38 GLN N N 118.389 0.035 1 423 147 38 GLN NE2 N 110.518 0.089 1 424 148 39 SER H H 8.564 0.008 1 425 148 39 SER HA H 4.913 0.010 1 426 148 39 SER HB2 H 4.310 0.006 1 427 148 39 SER HB3 H 4.310 0.006 1 428 148 39 SER C C 177.897 0.137 1 429 148 39 SER CA C 61.479 0.055 1 430 148 39 SER CB C 63.374 0.066 1 431 148 39 SER N N 115.484 0.054 1 432 149 40 LYS H H 8.328 0.009 1 433 149 40 LYS HA H 3.951 0.012 1 434 149 40 LYS HB2 H 1.717 0.008 1 435 149 40 LYS HB3 H 1.717 0.008 1 436 149 40 LYS HG2 H 1.154 0.004 1 437 149 40 LYS HG3 H 1.224 0.004 1 438 149 40 LYS HD3 H 1.561 0.004 2 439 149 40 LYS HE2 H 2.849 0.008 2 440 149 40 LYS HE3 H 2.963 0.005 2 441 149 40 LYS CA C 58.368 0.097 1 442 149 40 LYS CB C 31.243 0.104 1 443 149 40 LYS CG C 23.949 0.076 1 444 149 40 LYS CD C 28.289 0.020 1 445 149 40 LYS CE C 41.757 0.024 1 446 149 40 LYS N N 122.355 0.031 1 447 150 41 GLU H H 7.364 0.007 1 448 150 41 GLU HA H 4.071 0.006 1 449 150 41 GLU HB2 H 2.125 0.007 1 450 150 41 GLU HB3 H 2.125 0.007 1 451 150 41 GLU HG2 H 2.229 0.007 2 452 150 41 GLU HG3 H 2.415 0.006 2 453 150 41 GLU C C 178.835 0.000 1 454 150 41 GLU CA C 58.791 0.070 1 455 150 41 GLU CB C 29.768 0.027 1 456 150 41 GLU CG C 36.183 0.073 1 457 150 41 GLU N N 117.410 0.071 1 458 151 42 LYS H H 8.331 0.013 1 459 151 42 LYS HA H 3.851 0.007 1 460 151 42 LYS HB2 H 1.584 0.009 2 461 151 42 LYS HB3 H 1.793 0.006 2 462 151 42 LYS HG2 H 1.219 0.004 2 463 151 42 LYS HG3 H 1.448 0.006 2 464 151 42 LYS HD2 H 1.397 0.007 2 465 151 42 LYS HD3 H 1.470 0.003 2 466 151 42 LYS HE2 H 2.627 0.006 1 467 151 42 LYS HE3 H 2.627 0.006 1 468 151 42 LYS C C 178.753 0.000 1 469 151 42 LYS CA C 59.454 0.058 1 470 151 42 LYS CB C 33.102 0.066 1 471 151 42 LYS CG C 24.338 0.033 1 472 151 42 LYS CD C 28.794 0.038 1 473 151 42 LYS CE C 41.399 0.020 1 474 151 42 LYS N N 119.018 0.016 1 475 152 43 THR H H 8.292 0.009 1 476 152 43 THR HA H 2.723 0.005 1 477 152 43 THR HB H 4.314 0.009 1 478 152 43 THR HG2 H 1.415 0.006 1 479 152 43 THR C C 177.232 0.000 1 480 152 43 THR CA C 63.005 0.049 1 481 152 43 THR CB C 70.232 0.063 1 482 152 43 THR CG2 C 21.180 0.051 1 483 152 43 THR N N 105.346 0.071 1 484 153 44 ALA H H 7.126 0.003 1 485 153 44 ALA HA H 4.179 0.005 1 486 153 44 ALA HB H 1.533 0.004 1 487 153 44 ALA C C 178.773 0.000 1 488 153 44 ALA CA C 55.167 0.018 1 489 153 44 ALA CB C 18.583 0.096 1 490 153 44 ALA N N 123.929 0.021 1 491 154 45 SER H H 7.540 0.011 1 492 154 45 SER HA H 4.620 0.005 1 493 154 45 SER HB2 H 3.933 0.008 1 494 154 45 SER HB3 H 3.933 0.008 1 495 154 45 SER C C 174.986 0.000 1 496 154 45 SER CA C 57.658 0.060 1 497 154 45 SER CB C 63.980 0.133 1 498 154 45 SER N N 108.332 0.017 1 499 155 46 TYR H H 7.296 0.005 1 500 155 46 TYR HA H 5.090 0.009 1 501 155 46 TYR HB2 H 3.057 0.009 1 502 155 46 TYR HB3 H 2.327 0.013 1 503 155 46 TYR HD1 H 5.894 0.016 3 504 155 46 TYR HD2 H 5.894 0.016 3 505 155 46 TYR HE1 H 6.176 0.003 3 506 155 46 TYR HE2 H 6.176 0.003 3 507 155 46 TYR C C 177.896 0.000 1 508 155 46 TYR CA C 54.515 0.040 1 509 155 46 TYR CB C 36.615 0.065 1 510 155 46 TYR CD1 C 129.706 0.031 3 511 155 46 TYR CD2 C 129.706 0.031 3 512 155 46 TYR CE1 C 118.251 0.047 3 513 155 46 TYR CE2 C 118.251 0.047 3 514 155 46 TYR N N 121.672 0.045 1 515 156 47 THR H H 9.791 0.020 1 516 156 47 THR HA H 4.886 0.005 1 517 156 47 THR HB H 4.795 0.005 1 518 156 47 THR HG2 H 1.421 0.007 1 519 156 47 THR C C 175.990 0.000 1 520 156 47 THR CA C 60.033 0.053 1 521 156 47 THR CB C 72.192 0.074 1 522 156 47 THR CG2 C 21.726 0.048 1 523 156 47 THR N N 115.893 0.029 1 524 157 48 LYS H H 9.313 0.008 1 525 157 48 LYS HA H 3.959 0.007 1 526 157 48 LYS HB2 H 1.933 0.009 1 527 157 48 LYS HB3 H 1.840 0.007 1 528 157 48 LYS HG3 H 1.373 0.006 2 529 157 48 LYS HD2 H 1.608 0.006 1 530 157 48 LYS HD3 H 1.745 0.006 1 531 157 48 LYS HE2 H 2.808 0.005 2 532 157 48 LYS HE3 H 2.922 0.006 2 533 157 48 LYS C C 177.139 0.000 1 534 157 48 LYS CA C 61.705 0.049 1 535 157 48 LYS CB C 32.128 0.079 1 536 157 48 LYS CG C 25.009 0.073 1 537 157 48 LYS CD C 29.365 0.036 1 538 157 48 LYS CE C 41.660 0.056 1 539 157 48 LYS N N 121.169 0.012 1 540 158 49 GLU H H 8.413 0.005 1 541 158 49 GLU HA H 3.995 0.004 1 542 158 49 GLU HB2 H 1.848 0.003 1 543 158 49 GLU HB3 H 1.947 0.005 1 544 158 49 GLU HG2 H 2.237 0.010 2 545 158 49 GLU HG3 H 2.320 0.008 2 546 158 49 GLU C C 179.493 0.000 1 547 158 49 GLU CA C 59.877 0.055 1 548 158 49 GLU CB C 29.083 0.023 1 549 158 49 GLU CG C 36.872 0.085 1 550 158 49 GLU N N 115.594 0.033 1 551 159 50 ASP H H 7.329 0.004 1 552 159 50 ASP HA H 4.163 0.002 1 553 159 50 ASP HB2 H 2.336 0.007 1 554 159 50 ASP HB3 H 1.397 0.007 1 555 159 50 ASP C C 177.065 0.000 1 556 159 50 ASP CA C 57.308 0.041 1 557 159 50 ASP CB C 40.667 0.030 1 558 159 50 ASP N N 119.337 0.035 1 559 160 51 TRP H H 7.872 0.006 1 560 160 51 TRP HA H 4.391 0.006 1 561 160 51 TRP HB2 H 3.022 0.008 1 562 160 51 TRP HB3 H 3.259 0.005 1 563 160 51 TRP HD1 H 6.990 0.006 1 564 160 51 TRP HE1 H 10.620 0.013 1 565 160 51 TRP HE3 H 7.859 0.009 1 566 160 51 TRP HZ2 H 7.765 0.004 1 567 160 51 TRP HZ3 H 7.348 0.006 1 568 160 51 TRP HH2 H 7.438 0.006 1 569 160 51 TRP C C 178.357 0.000 1 570 160 51 TRP CA C 60.353 0.030 1 571 160 51 TRP CB C 29.756 0.047 1 572 160 51 TRP CD1 C 127.253 0.030 1 573 160 51 TRP CE3 C 121.390 0.040 1 574 160 51 TRP CZ2 C 115.292 0.063 1 575 160 51 TRP CZ3 C 121.421 0.014 1 576 160 51 TRP CH2 C 124.527 0.075 1 577 160 51 TRP N N 117.384 0.020 1 578 160 51 TRP NE1 N 128.815 0.015 1 579 161 52 GLN H H 8.823 0.013 1 580 161 52 GLN HA H 3.833 0.006 1 581 161 52 GLN HB2 H 2.070 0.002 1 582 161 52 GLN HB3 H 2.070 0.002 1 583 161 52 GLN C C 177.066 0.000 1 584 161 52 GLN CA C 58.493 0.063 1 585 161 52 GLN CB C 29.093 0.019 1 586 161 52 GLN CG C 34.138 0.000 1 587 161 52 GLN N N 118.338 0.042 1 588 162 53 ARG H H 7.662 0.009 1 589 162 53 ARG HA H 4.050 0.005 1 590 162 53 ARG HB2 H 1.777 0.005 2 591 162 53 ARG HB3 H 2.033 0.007 2 592 162 53 ARG HG2 H 1.310 0.007 2 593 162 53 ARG HG3 H 1.597 0.004 2 594 162 53 ARG HD2 H 3.084 0.004 2 595 162 53 ARG HD3 H 3.176 0.003 2 596 162 53 ARG HH11 H 7.572 0.002 2 597 162 53 ARG HH12 H 7.219 0.001 2 598 162 53 ARG C C 178.447 0.000 1 599 162 53 ARG CA C 59.725 0.029 1 600 162 53 ARG CB C 28.898 0.076 1 601 162 53 ARG CG C 27.708 0.064 1 602 162 53 ARG CD C 42.492 0.039 1 603 162 53 ARG N N 120.833 0.018 1 604 162 53 ARG NH2 N 69.773 0.035 2 605 163 54 ILE H H 8.009 0.005 1 606 163 54 ILE HA H 3.282 0.005 1 607 163 54 ILE HB H 1.849 0.005 1 608 163 54 ILE HG12 H 0.417 0.005 1 609 163 54 ILE HG13 H 1.435 0.008 1 610 163 54 ILE HG2 H 0.912 0.005 1 611 163 54 ILE HD1 H -0.059 0.009 1 612 163 54 ILE C C 178.936 0.000 1 613 163 54 ILE CA C 65.831 0.061 1 614 163 54 ILE CB C 38.371 0.034 1 615 163 54 ILE CG1 C 29.690 0.039 1 616 163 54 ILE CG2 C 16.605 0.036 1 617 163 54 ILE CD1 C 14.947 0.040 1 618 163 54 ILE N N 119.478 0.068 1 619 164 55 GLN H H 8.441 0.004 1 620 164 55 GLN HA H 4.017 0.005 1 621 164 55 GLN HB2 H 2.073 0.007 1 622 164 55 GLN HB3 H 2.073 0.007 1 623 164 55 GLN HG2 H 2.313 0.008 2 624 164 55 GLN HG3 H 2.448 0.007 2 625 164 55 GLN HE21 H 7.641 0.003 2 626 164 55 GLN HE22 H 6.660 0.005 2 627 164 55 GLN C C 178.019 0.000 1 628 164 55 GLN CA C 58.242 0.090 1 629 164 55 GLN CB C 28.576 0.054 1 630 164 55 GLN CG C 33.684 0.069 1 631 164 55 GLN N N 122.219 0.051 1 632 164 55 GLN NE2 N 112.135 0.027 1 633 165 56 ASP H H 8.843 0.004 1 634 165 56 ASP HA H 4.373 0.006 1 635 165 56 ASP HB2 H 2.987 0.006 1 636 165 56 ASP HB3 H 2.651 0.007 1 637 165 56 ASP C C 180.142 0.000 1 638 165 56 ASP CA C 57.720 0.110 1 639 165 56 ASP CB C 39.564 0.076 1 640 165 56 ASP N N 121.480 0.046 1 641 166 57 GLU H H 8.482 0.004 1 642 166 57 GLU HA H 3.962 0.005 1 643 166 57 GLU HB2 H 1.939 0.006 2 644 166 57 GLU HB3 H 2.100 0.007 2 645 166 57 GLU HG2 H 2.171 0.012 2 646 166 57 GLU HG3 H 2.635 0.005 2 647 166 57 GLU C C 180.021 0.000 1 648 166 57 GLU CA C 59.354 0.061 1 649 166 57 GLU CB C 29.524 0.125 1 650 166 57 GLU CG C 36.326 0.058 1 651 166 57 GLU N N 120.939 0.045 1 652 167 58 ALA H H 8.043 0.004 1 653 167 58 ALA HA H 4.206 0.008 1 654 167 58 ALA HB H 1.548 0.006 1 655 167 58 ALA C C 180.762 0.000 1 656 167 58 ALA CA C 55.303 0.062 1 657 167 58 ALA CB C 17.851 0.103 1 658 167 58 ALA N N 123.816 0.032 1 659 168 59 ASP H H 8.937 0.007 1 660 168 59 ASP HA H 4.409 0.006 1 661 168 59 ASP HB2 H 2.718 0.006 2 662 168 59 ASP HB3 H 2.915 0.004 2 663 168 59 ASP C C 178.772 0.000 1 664 168 59 ASP CA C 57.423 0.076 1 665 168 59 ASP CB C 40.268 0.067 1 666 168 59 ASP N N 120.367 0.036 1 667 169 60 GLU H H 8.131 0.008 1 668 169 60 GLU HA H 4.109 0.004 1 669 169 60 GLU HB2 H 2.093 0.010 1 670 169 60 GLU HB3 H 2.093 0.010 1 671 169 60 GLU HG2 H 2.294 0.010 1 672 169 60 GLU HG3 H 2.294 0.010 1 673 169 60 GLU C C 178.804 0.000 1 674 169 60 GLU CA C 59.319 0.076 1 675 169 60 GLU CB C 28.912 0.040 1 676 169 60 GLU CG C 35.809 0.086 1 677 169 60 GLU N N 121.207 0.036 1 678 170 61 LEU H H 7.716 0.003 1 679 170 61 LEU HA H 4.108 0.004 1 680 170 61 LEU HB2 H 1.809 0.004 2 681 170 61 LEU HB3 H 2.093 0.004 2 682 170 61 LEU HG H 1.899 0.004 1 683 170 61 LEU HD1 H 1.060 0.007 2 684 170 61 LEU HD2 H 1.061 0.005 2 685 170 61 LEU C C 179.005 0.000 1 686 170 61 LEU CA C 58.216 0.070 1 687 170 61 LEU CB C 41.823 0.046 1 688 170 61 LEU CG C 27.661 0.042 1 689 170 61 LEU CD1 C 25.740 0.062 2 690 170 61 LEU CD2 C 25.316 0.067 2 691 170 61 LEU N N 120.798 0.014 1 692 171 62 THR H H 8.787 0.008 1 693 171 62 THR HA H 4.033 0.003 1 694 171 62 THR HB H 4.476 0.007 1 695 171 62 THR HG2 H 1.205 0.004 1 696 171 62 THR C C 175.722 0.000 1 697 171 62 THR CA C 68.211 0.097 1 698 171 62 THR CB C 68.433 0.083 1 699 171 62 THR CG2 C 22.477 0.040 1 700 171 62 THR N N 118.410 0.047 1 701 172 63 ARG H H 8.174 0.005 1 702 172 63 ARG HA H 3.889 0.004 1 703 172 63 ARG HB2 H 2.049 0.006 1 704 172 63 ARG HB3 H 1.879 0.004 1 705 172 63 ARG HG2 H 1.577 0.006 2 706 172 63 ARG HG3 H 1.889 0.008 2 707 172 63 ARG HD2 H 3.176 0.003 2 708 172 63 ARG HD3 H 3.268 0.004 2 709 172 63 ARG HE H 7.538 0.001 1 710 172 63 ARG C C 179.615 0.000 1 711 172 63 ARG CA C 60.412 0.046 1 712 172 63 ARG CB C 30.117 0.052 1 713 172 63 ARG CG C 28.388 0.065 1 714 172 63 ARG CD C 43.376 0.076 1 715 172 63 ARG N N 118.962 0.072 1 716 172 63 ARG NE N 83.540 0.012 1 717 173 64 ARG H H 8.059 0.003 1 718 173 64 ARG HA H 4.016 0.005 1 719 173 64 ARG HB2 H 1.884 0.008 2 720 173 64 ARG HB3 H 2.006 0.014 2 721 173 64 ARG HG2 H 1.494 0.007 2 722 173 64 ARG HG3 H 1.913 0.005 2 723 173 64 ARG HD2 H 2.952 0.005 2 724 173 64 ARG HD3 H 3.256 0.005 2 725 173 64 ARG HE H 7.385 0.001 1 726 173 64 ARG C C 175.625 0.000 1 727 173 64 ARG CA C 59.615 0.091 1 728 173 64 ARG CB C 30.725 0.051 1 729 173 64 ARG CG C 26.392 0.034 1 730 173 64 ARG CD C 44.526 0.030 1 731 173 64 ARG N N 120.525 0.023 1 732 173 64 ARG NE N 81.969 0.013 1 733 174 65 PHE H H 8.605 0.005 1 734 174 65 PHE HA H 4.304 0.006 1 735 174 65 PHE HB2 H 3.182 0.003 1 736 174 65 PHE HB3 H 3.001 0.011 1 737 174 65 PHE HD1 H 7.437 0.003 3 738 174 65 PHE HD2 H 7.437 0.003 3 739 174 65 PHE HE1 H 7.153 0.003 3 740 174 65 PHE HE2 H 7.153 0.003 3 741 174 65 PHE HZ H 6.779 0.005 1 742 174 65 PHE C C 178.136 0.000 1 743 174 65 PHE CA C 63.652 0.041 1 744 174 65 PHE CB C 40.569 0.033 1 745 174 65 PHE CD1 C 131.960 0.041 3 746 174 65 PHE CD2 C 131.960 0.041 3 747 174 65 PHE CE1 C 130.788 0.029 3 748 174 65 PHE CE2 C 130.788 0.029 3 749 174 65 PHE CZ C 128.386 0.055 1 750 174 65 PHE N N 118.413 0.017 1 751 175 66 VAL H H 8.801 0.002 1 752 175 66 VAL HA H 3.390 0.005 1 753 175 66 VAL HB H 2.082 0.004 1 754 175 66 VAL HG1 H 0.914 0.006 2 755 175 66 VAL HG2 H 1.043 0.004 2 756 175 66 VAL C C 177.122 0.000 1 757 175 66 VAL CA C 67.391 0.039 1 758 175 66 VAL CB C 31.778 0.068 1 759 175 66 VAL CG1 C 21.661 0.051 1 760 175 66 VAL CG2 C 24.376 0.047 1 761 175 66 VAL N N 118.869 0.010 1 762 176 67 ALA H H 8.039 0.008 1 763 176 67 ALA HA H 4.170 0.003 1 764 176 67 ALA HB H 1.475 0.008 1 765 176 67 ALA C C 181.667 0.000 1 766 176 67 ALA CA C 55.159 0.034 1 767 176 67 ALA CB C 17.793 0.031 1 768 176 67 ALA N N 120.263 0.034 1 769 177 68 LEU H H 7.651 0.007 1 770 177 68 LEU HA H 3.944 0.003 1 771 177 68 LEU HB2 H 2.242 0.004 1 772 177 68 LEU HB3 H 1.801 0.006 1 773 177 68 LEU HG H 1.710 0.006 1 774 177 68 LEU HD1 H 0.768 0.005 2 775 177 68 LEU HD2 H 0.639 0.006 2 776 177 68 LEU C C 178.692 0.000 1 777 177 68 LEU CA C 58.702 0.052 1 778 177 68 LEU CB C 41.555 0.046 1 779 177 68 LEU CG C 26.752 0.077 1 780 177 68 LEU CD1 C 23.520 0.024 2 781 177 68 LEU CD2 C 26.022 0.039 2 782 177 68 LEU N N 121.378 0.024 1 783 178 69 MET H H 7.956 0.003 1 784 178 69 MET HA H 3.560 0.002 1 785 178 69 MET HB2 H 1.786 0.005 2 786 178 69 MET HB3 H 1.870 0.008 2 787 178 69 MET HG2 H 1.010 0.005 2 788 178 69 MET HG3 H 1.912 0.008 2 789 178 69 MET HE H 1.725 0.005 1 790 178 69 MET C C 181.525 0.000 1 791 178 69 MET CA C 59.768 0.025 1 792 178 69 MET CB C 33.574 0.069 1 793 178 69 MET CG C 30.570 0.052 1 794 178 69 MET CE C 15.733 0.019 1 795 178 69 MET N N 118.605 0.017 1 796 179 70 ASP H H 9.035 0.005 1 797 179 70 ASP HA H 4.373 0.002 1 798 179 70 ASP HB2 H 2.596 0.012 2 799 179 70 ASP HB3 H 2.687 0.008 2 800 179 70 ASP C C 177.757 0.000 1 801 179 70 ASP CA C 57.006 0.038 1 802 179 70 ASP CB C 39.984 0.058 1 803 179 70 ASP N N 121.234 0.017 1 804 180 71 ALA H H 7.683 0.004 1 805 180 71 ALA HA H 4.365 0.004 1 806 180 71 ALA HB H 1.592 0.004 1 807 180 71 ALA C C 177.950 0.000 1 808 180 71 ALA CA C 52.348 0.048 1 809 180 71 ALA CB C 19.179 0.027 1 810 180 71 ALA N N 120.158 0.014 1 811 181 72 GLY H H 7.927 0.004 1 812 181 72 GLY HA2 H 3.791 0.006 2 813 181 72 GLY HA3 H 4.097 0.006 2 814 181 72 GLY C C 175.669 0.000 1 815 181 72 GLY CA C 45.541 0.046 1 816 181 72 GLY N N 107.101 0.015 1 817 182 73 GLU H H 7.912 0.003 1 818 182 73 GLU HA H 4.701 0.005 1 819 182 73 GLU HB2 H 1.813 0.004 1 820 182 73 GLU HB3 H 2.161 0.007 1 821 182 73 GLU HG2 H 2.174 0.008 2 822 182 73 GLU HG3 H 2.396 0.007 2 823 182 73 GLU CA C 54.247 0.038 1 824 182 73 GLU CB C 28.670 0.122 1 825 182 73 GLU CG C 35.229 0.039 1 826 182 73 GLU N N 120.004 0.037 1 827 183 74 PRO HA H 4.728 0.006 1 828 183 74 PRO HB2 H 2.243 0.005 2 829 183 74 PRO HB3 H 2.455 0.005 2 830 183 74 PRO HG2 H 2.106 0.007 2 831 183 74 PRO HG3 H 2.159 0.004 2 832 183 74 PRO HD2 H 3.928 0.009 2 833 183 74 PRO HD3 H 4.091 0.008 2 834 183 74 PRO C C 177.189 0.000 1 835 183 74 PRO CA C 62.636 0.048 1 836 183 74 PRO CB C 33.034 0.028 1 837 183 74 PRO CG C 27.671 0.066 1 838 183 74 PRO CD C 50.890 0.064 1 839 184 75 ALA H H 9.112 0.010 1 840 184 75 ALA HA H 3.396 0.004 1 841 184 75 ALA HB H 0.892 0.003 1 842 184 75 ALA C C 173.398 0.000 1 843 184 75 ALA CA C 54.261 0.036 1 844 184 75 ALA CB C 19.285 0.030 1 845 184 75 ALA N N 125.010 0.021 1 846 185 76 ASP H H 7.375 0.002 1 847 185 76 ASP HA H 4.485 0.006 1 848 185 76 ASP HB2 H 2.257 0.004 2 849 185 76 ASP HB3 H 2.993 0.005 2 850 185 76 ASP C C 176.800 0.000 1 851 185 76 ASP CA C 51.008 0.056 1 852 185 76 ASP CB C 39.468 0.052 1 853 185 76 ASP N N 106.988 0.014 1 854 186 77 SER H H 7.696 0.005 1 855 186 77 SER HA H 4.349 0.005 1 856 186 77 SER HB2 H 4.106 0.003 2 857 186 77 SER HB3 H 4.330 0.008 2 858 186 77 SER C C 174.737 0.000 1 859 186 77 SER CA C 57.828 0.056 1 860 186 77 SER CB C 65.878 0.069 1 861 186 77 SER N N 113.365 0.011 1 862 187 78 GLU H H 9.078 0.007 1 863 187 78 GLU HA H 3.703 0.004 1 864 187 78 GLU HB2 H 1.996 0.010 1 865 187 78 GLU HB3 H 1.996 0.010 1 866 187 78 GLU HG2 H 2.263 0.009 1 867 187 78 GLU HG3 H 2.263 0.009 1 868 187 78 GLU C C 178.232 0.000 1 869 187 78 GLU CA C 60.728 0.052 1 870 187 78 GLU CB C 29.327 0.050 1 871 187 78 GLU CG C 36.326 0.057 1 872 187 78 GLU N N 121.843 0.011 1 873 188 79 GLY H H 8.692 0.008 1 874 188 79 GLY HA2 H 3.686 0.005 2 875 188 79 GLY HA3 H 3.804 0.005 2 876 188 79 GLY C C 176.869 0.000 1 877 188 79 GLY CA C 47.233 0.045 1 878 188 79 GLY N N 103.283 0.012 1 879 189 80 ALA H H 7.713 0.002 1 880 189 80 ALA HA H 4.047 0.006 1 881 189 80 ALA HB H 1.541 0.006 1 882 189 80 ALA C C 179.581 0.000 1 883 189 80 ALA CA C 55.451 0.051 1 884 189 80 ALA CB C 18.294 0.079 1 885 189 80 ALA N N 125.657 0.009 1 886 190 81 MET H H 8.583 0.004 1 887 190 81 MET HA H 4.087 0.008 1 888 190 81 MET HB2 H 2.299 0.006 1 889 190 81 MET HB3 H 1.883 0.006 1 890 190 81 MET HG2 H 2.121 0.005 2 891 190 81 MET HG3 H 3.019 0.009 2 892 190 81 MET HE H 1.866 0.004 1 893 190 81 MET C C 178.703 0.000 1 894 190 81 MET CA C 60.533 0.073 1 895 190 81 MET CB C 33.787 0.054 1 896 190 81 MET CG C 32.042 0.068 1 897 190 81 MET CE C 15.812 0.007 1 898 190 81 MET N N 117.427 0.020 1 899 191 82 ASP H H 8.834 0.003 1 900 191 82 ASP HA H 4.279 0.007 1 901 191 82 ASP HB2 H 2.643 0.007 2 902 191 82 ASP HB3 H 2.758 0.006 2 903 191 82 ASP C C 178.510 0.000 1 904 191 82 ASP CA C 57.263 0.051 1 905 191 82 ASP CB C 39.160 0.044 1 906 191 82 ASP N N 119.773 0.029 1 907 192 83 ALA H H 7.540 0.009 1 908 192 83 ALA HA H 3.910 0.004 1 909 192 83 ALA HB H 0.599 0.006 1 910 192 83 ALA C C 179.009 0.000 1 911 192 83 ALA CA C 55.401 0.030 1 912 192 83 ALA CB C 15.776 0.022 1 913 192 83 ALA N N 123.732 0.024 1 914 193 84 ALA H H 8.440 0.005 1 915 193 84 ALA HA H 4.354 0.004 1 916 193 84 ALA HB H 1.737 0.004 1 917 193 84 ALA C C 179.458 0.000 1 918 193 84 ALA CA C 55.620 0.095 1 919 193 84 ALA CB C 18.502 0.042 1 920 193 84 ALA N N 120.769 0.024 1 921 194 85 GLU H H 8.806 0.004 1 922 194 85 GLU HA H 4.371 0.005 1 923 194 85 GLU HB2 H 2.209 0.007 1 924 194 85 GLU HB3 H 2.454 0.008 1 925 194 85 GLU HG2 H 2.294 0.003 2 926 194 85 GLU HG3 H 2.676 0.006 2 927 194 85 GLU C C 178.606 0.000 1 928 194 85 GLU CA C 58.904 0.046 1 929 194 85 GLU CB C 27.359 0.057 1 930 194 85 GLU CG C 34.416 0.062 1 931 194 85 GLU N N 121.975 0.017 1 932 195 86 ASP H H 8.250 0.004 1 933 195 86 ASP HA H 4.426 0.003 1 934 195 86 ASP HB2 H 2.626 0.005 2 935 195 86 ASP HB3 H 2.857 0.006 2 936 195 86 ASP C C 179.914 0.000 1 937 195 86 ASP CA C 57.475 0.075 1 938 195 86 ASP CB C 39.683 0.080 1 939 195 86 ASP N N 121.176 0.011 1 940 196 87 HIS H H 8.842 0.009 1 941 196 87 HIS HA H 4.143 0.007 1 942 196 87 HIS HB2 H 3.400 0.006 1 943 196 87 HIS HB3 H 4.217 0.005 1 944 196 87 HIS HD2 H 7.136 0.005 1 945 196 87 HIS HE1 H 8.247 0.007 1 946 196 87 HIS HE2 H 11.578 0.017 1 947 196 87 HIS C C 177.773 0.000 1 948 196 87 HIS CA C 61.599 0.062 1 949 196 87 HIS CB C 31.552 0.082 1 950 196 87 HIS CD2 C 116.849 0.031 1 951 196 87 HIS CE1 C 138.940 0.039 1 952 196 87 HIS N N 124.831 0.010 1 953 196 87 HIS NE2 N 192.825 0.000 1 954 197 88 ARG H H 8.325 0.006 1 955 197 88 ARG HA H 3.004 0.005 1 956 197 88 ARG HB2 H 1.064 0.008 2 957 197 88 ARG HB3 H 1.821 0.006 2 958 197 88 ARG HG2 H 0.544 0.006 2 959 197 88 ARG HG3 H 1.138 0.010 2 960 197 88 ARG HD2 H 2.265 0.006 2 961 197 88 ARG HD3 H 2.346 0.004 2 962 197 88 ARG HE H 6.505 0.006 1 963 197 88 ARG C C 178.621 0.000 1 964 197 88 ARG CA C 60.179 0.035 1 965 197 88 ARG CB C 30.426 0.039 1 966 197 88 ARG CG C 28.265 0.017 1 967 197 88 ARG CD C 42.846 0.015 1 968 197 88 ARG N N 123.018 0.042 1 969 197 88 ARG NE N 79.426 0.021 1 970 198 89 GLN H H 8.371 0.009 1 971 198 89 GLN HA H 3.778 0.006 1 972 198 89 GLN HB2 H 1.981 0.004 2 973 198 89 GLN HB3 H 2.069 0.007 2 974 198 89 GLN HG2 H 2.297 0.003 2 975 198 89 GLN HG3 H 2.620 0.003 2 976 198 89 GLN HE21 H 7.821 0.001 2 977 198 89 GLN HE22 H 6.714 0.004 2 978 198 89 GLN C C 178.999 0.000 1 979 198 89 GLN CA C 58.442 0.043 1 980 198 89 GLN CB C 27.761 0.025 1 981 198 89 GLN CG C 33.779 0.034 1 982 198 89 GLN N N 115.046 0.030 1 983 198 89 GLN NE2 N 112.275 0.024 1 984 199 90 GLY H H 8.185 0.005 1 985 199 90 GLY HA2 H 3.640 0.010 2 986 199 90 GLY HA3 H 3.816 0.006 2 987 199 90 GLY C C 175.396 0.000 1 988 199 90 GLY CA C 47.052 0.062 1 989 199 90 GLY N N 109.022 0.016 1 990 200 91 ILE H H 7.436 0.008 1 991 200 91 ILE HA H 3.451 0.011 1 992 200 91 ILE HB H 1.732 0.008 1 993 200 91 ILE HG12 H 0.747 0.009 1 994 200 91 ILE HG13 H 1.373 0.011 1 995 200 91 ILE HG2 H 0.639 0.006 1 996 200 91 ILE HD1 H 0.254 0.008 1 997 200 91 ILE C C 178.377 0.000 1 998 200 91 ILE CA C 65.617 0.056 1 999 200 91 ILE CB C 36.693 0.057 1 1000 200 91 ILE CG1 C 28.683 0.040 1 1001 200 91 ILE CG2 C 12.636 0.061 1 1002 200 91 ILE CD1 C 17.343 0.023 1 1003 200 91 ILE N N 123.296 0.016 1 1004 201 92 ALA H H 7.746 0.008 1 1005 201 92 ALA HA H 4.565 0.005 1 1006 201 92 ALA HB H 1.262 0.004 1 1007 201 92 ALA C C 179.525 0.000 1 1008 201 92 ALA CA C 53.110 0.036 1 1009 201 92 ALA CB C 18.074 0.024 1 1010 201 92 ALA N N 121.295 0.044 1 1011 202 93 ARG H H 7.992 0.012 1 1012 202 93 ARG HA H 3.889 0.008 1 1013 202 93 ARG HB2 H 1.632 0.006 2 1014 202 93 ARG HB3 H 1.745 0.003 2 1015 202 93 ARG HG2 H 1.413 0.008 2 1016 202 93 ARG HG3 H 1.530 0.008 2 1017 202 93 ARG HD2 H 3.178 0.004 1 1018 202 93 ARG HD3 H 3.178 0.004 1 1019 202 93 ARG HE H 7.115 0.001 1 1020 202 93 ARG C C 178.002 0.000 1 1021 202 93 ARG CA C 58.396 0.051 1 1022 202 93 ARG CB C 31.285 0.055 1 1023 202 93 ARG CG C 27.640 0.111 1 1024 202 93 ARG CD C 43.363 0.066 1 1025 202 93 ARG N N 115.771 0.010 1 1026 202 93 ARG NE N 83.489 0.012 1 1027 203 94 ASN H H 7.780 0.012 1 1028 203 94 ASN HA H 4.492 0.009 1 1029 203 94 ASN HB2 H 1.951 0.012 1 1030 203 94 ASN HB3 H 2.491 0.008 1 1031 203 94 ASN HD21 H 7.615 0.002 2 1032 203 94 ASN HD22 H 7.230 0.004 2 1033 203 94 ASN C C 179.670 0.000 1 1034 203 94 ASN CA C 53.932 0.043 1 1035 203 94 ASN CB C 40.583 0.033 1 1036 203 94 ASN N N 112.255 0.063 1 1037 203 94 ASN ND2 N 116.261 0.032 1 1038 204 95 HIS H H 8.599 0.007 1 1039 204 95 HIS HA H 4.615 0.012 1 1040 204 95 HIS HB2 H 2.486 0.009 2 1041 204 95 HIS HB3 H 2.713 0.011 2 1042 204 95 HIS HD2 H 6.819 0.002 1 1043 204 95 HIS HE1 H 7.933 0.000 1 1044 204 95 HIS C C 172.094 0.000 1 1045 204 95 HIS CA C 59.189 0.052 1 1046 204 95 HIS CB C 32.953 0.166 1 1047 204 95 HIS N N 118.323 0.074 1 1048 205 96 TYR H H 7.208 0.014 1 1049 205 96 TYR HA H 4.324 0.006 1 1050 205 96 TYR HB2 H 2.947 0.008 2 1051 205 96 TYR HB3 H 3.517 0.016 2 1052 205 96 TYR HD1 H 6.616 0.009 3 1053 205 96 TYR HD2 H 6.616 0.009 3 1054 205 96 TYR HE1 H 5.906 0.015 3 1055 205 96 TYR HE2 H 5.906 0.015 3 1056 205 96 TYR C C 173.274 0.000 1 1057 205 96 TYR CA C 56.395 0.041 1 1058 205 96 TYR CB C 39.387 0.072 1 1059 205 96 TYR CD1 C 134.876 0.066 3 1060 205 96 TYR CD2 C 134.876 0.066 3 1061 205 96 TYR CE1 C 115.720 0.081 3 1062 205 96 TYR CE2 C 115.720 0.081 3 1063 205 96 TYR N N 111.784 0.084 1 1064 206 97 ASP H H 8.291 0.008 1 1065 206 97 ASP HA H 4.045 0.006 1 1066 206 97 ASP HB2 H 2.567 0.008 2 1067 206 97 ASP HB3 H 2.638 0.007 2 1068 206 97 ASP C C 175.574 0.000 1 1069 206 97 ASP CA C 56.411 0.041 1 1070 206 97 ASP CB C 40.246 0.066 1 1071 206 97 ASP N N 116.772 0.021 1 1072 207 98 CYS H H 7.526 0.019 1 1073 207 98 CYS HA H 4.706 0.006 1 1074 207 98 CYS HB2 H 2.183 0.005 2 1075 207 98 CYS HB3 H 2.745 0.007 2 1076 207 98 CYS C C 172.727 0.002 1 1077 207 98 CYS CA C 57.875 0.048 1 1078 207 98 CYS CB C 26.980 0.026 1 1079 207 98 CYS N N 126.400 0.043 1 1080 208 99 GLY H H 8.431 0.012 1 1081 208 99 GLY HA2 H 3.920 0.008 2 1082 208 99 GLY HA3 H 4.005 0.007 2 1083 208 99 GLY C C 173.758 0.000 1 1084 208 99 GLY CA C 44.568 0.036 1 1085 208 99 GLY N N 113.539 0.116 1 1086 209 100 TYR H H 8.405 0.005 1 1087 209 100 TYR HA H 4.023 0.003 1 1088 209 100 TYR HB2 H 2.832 0.005 1 1089 209 100 TYR HB3 H 3.107 0.004 1 1090 209 100 TYR HD1 H 7.333 0.003 3 1091 209 100 TYR HD2 H 7.333 0.003 3 1092 209 100 TYR HE1 H 6.635 0.004 3 1093 209 100 TYR HE2 H 6.635 0.004 3 1094 209 100 TYR C C 178.056 0.000 1 1095 209 100 TYR CA C 65.058 0.059 1 1096 209 100 TYR CB C 38.130 0.021 1 1097 209 100 TYR CD1 C 132.500 0.079 3 1098 209 100 TYR CD2 C 132.500 0.079 3 1099 209 100 TYR CE1 C 118.004 0.087 3 1100 209 100 TYR CE2 C 118.004 0.087 3 1101 209 100 TYR N N 116.781 0.015 1 1102 210 101 GLU H H 8.942 0.005 1 1103 210 101 GLU HA H 4.097 0.003 1 1104 210 101 GLU HB2 H 2.033 0.007 2 1105 210 101 GLU HB3 H 2.097 0.006 2 1106 210 101 GLU HG2 H 2.338 0.002 1 1107 210 101 GLU HG3 H 2.338 0.002 1 1108 210 101 GLU C C 179.035 0.000 1 1109 210 101 GLU CA C 60.149 0.066 1 1110 210 101 GLU CB C 28.289 0.111 1 1111 210 101 GLU CG C 36.660 0.030 1 1112 210 101 GLU N N 120.275 0.023 1 1113 211 102 MET H H 7.990 0.005 1 1114 211 102 MET HA H 4.277 0.006 1 1115 211 102 MET HB2 H 2.079 0.011 2 1116 211 102 MET HB3 H 2.350 0.004 2 1117 211 102 MET HG2 H 2.490 0.015 2 1118 211 102 MET HG3 H 2.540 0.017 2 1119 211 102 MET C C 177.394 0.000 1 1120 211 102 MET CA C 57.341 0.040 1 1121 211 102 MET CB C 31.808 0.037 1 1122 211 102 MET CG C 34.108 0.029 1 1123 211 102 MET N N 120.785 0.026 1 1124 212 103 HIS H H 8.664 0.005 1 1125 212 103 HIS HA H 4.051 0.009 1 1126 212 103 HIS HB2 H 2.944 0.011 1 1127 212 103 HIS HB3 H 3.187 0.007 1 1128 212 103 HIS HD2 H 6.742 0.007 1 1129 212 103 HIS HE1 H 8.331 0.008 1 1130 212 103 HIS HE2 H 15.219 0.009 1 1131 212 103 HIS C C 177.878 0.000 1 1132 212 103 HIS CA C 59.447 0.065 1 1133 212 103 HIS CB C 33.661 0.050 1 1134 212 103 HIS CD2 C 114.727 0.093 1 1135 212 103 HIS CE1 C 139.961 0.056 1 1136 212 103 HIS N N 120.037 0.025 1 1137 213 104 THR H H 8.342 0.007 1 1138 213 104 THR HA H 3.758 0.006 1 1139 213 104 THR HB H 4.169 0.003 1 1140 213 104 THR HG2 H 1.320 0.011 1 1141 213 104 THR C C 175.832 0.000 1 1142 213 104 THR CA C 65.631 0.059 1 1143 213 104 THR CB C 68.547 0.078 1 1144 213 104 THR CG2 C 22.500 0.037 1 1145 213 104 THR N N 107.355 0.030 1 1146 214 105 CYS H H 7.295 0.008 1 1147 214 105 CYS HA H 4.028 0.005 1 1148 214 105 CYS HB2 H 3.282 0.007 1 1149 214 105 CYS HB3 H 3.282 0.007 1 1150 214 105 CYS C C 177.653 0.000 1 1151 214 105 CYS CA C 60.545 0.068 1 1152 214 105 CYS CB C 36.093 0.031 1 1153 214 105 CYS N N 122.636 0.018 1 1154 215 106 LEU H H 8.163 0.007 1 1155 215 106 LEU HA H 3.478 0.007 1 1156 215 106 LEU HB2 H 1.880 0.006 1 1157 215 106 LEU HB3 H 0.902 0.003 1 1158 215 106 LEU HG H 1.510 0.006 1 1159 215 106 LEU HD1 H 0.885 0.004 2 1160 215 106 LEU HD2 H 0.205 0.009 2 1161 215 106 LEU C C 176.567 0.000 1 1162 215 106 LEU CA C 57.666 0.058 1 1163 215 106 LEU CB C 41.068 0.040 1 1164 215 106 LEU CG C 26.408 0.098 1 1165 215 106 LEU CD1 C 26.031 0.060 2 1166 215 106 LEU CD2 C 23.519 8.000 2 1167 215 106 LEU N N 122.021 0.086 1 1168 216 107 GLY H H 8.061 0.005 1 1169 216 107 GLY HA2 H 2.926 0.009 2 1170 216 107 GLY HA3 H 3.069 0.007 2 1171 216 107 GLY C C 174.545 0.000 1 1172 216 107 GLY CA C 47.531 0.037 1 1173 216 107 GLY N N 101.954 0.005 1 1174 217 108 GLU H H 7.665 0.016 1 1175 217 108 GLU HA H 4.022 0.005 1 1176 217 108 GLU HB2 H 2.048 0.051 1 1177 217 108 GLU HB3 H 2.048 0.051 1 1178 217 108 GLU HG2 H 2.273 0.015 1 1179 217 108 GLU HG3 H 2.273 0.015 1 1180 217 108 GLU C C 180.055 0.000 1 1181 217 108 GLU CA C 58.558 0.098 1 1182 217 108 GLU CB C 28.982 0.038 1 1183 217 108 GLU CG C 35.121 0.026 1 1184 217 108 GLU N N 115.494 0.043 1 1185 218 109 MET H H 7.695 0.015 1 1186 218 109 MET HA H 4.108 0.006 1 1187 218 109 MET HB2 H 2.092 0.002 2 1188 218 109 MET HB3 H 1.961 0.007 2 1189 218 109 MET HE H 1.551 0.000 1 1190 218 109 MET C C 179.022 0.000 1 1191 218 109 MET CA C 58.294 0.085 1 1192 218 109 MET CB C 31.858 0.073 1 1193 218 109 MET N N 123.559 0.052 1 1194 219 110 TYR H H 7.647 0.013 1 1195 219 110 TYR HA H 4.210 0.005 1 1196 219 110 TYR HB2 H 2.962 0.007 2 1197 219 110 TYR HB3 H 3.246 0.011 2 1198 219 110 TYR HD1 H 6.439 0.009 3 1199 219 110 TYR HD2 H 6.439 0.009 3 1200 219 110 TYR HE1 H 6.201 0.005 3 1201 219 110 TYR HE2 H 6.201 0.005 3 1202 219 110 TYR C C 176.345 0.000 1 1203 219 110 TYR CA C 56.844 0.096 1 1204 219 110 TYR CB C 36.205 0.084 1 1205 219 110 TYR CD1 C 130.941 0.059 3 1206 219 110 TYR CD2 C 130.941 0.059 3 1207 219 110 TYR CE1 C 116.995 0.054 3 1208 219 110 TYR CE2 C 116.995 0.054 3 1209 219 110 TYR N N 115.943 0.021 1 1210 220 111 VAL H H 6.867 0.004 1 1211 220 111 VAL HA H 3.992 0.005 1 1212 220 111 VAL HB H 2.060 0.006 1 1213 220 111 VAL HG1 H 0.858 0.005 2 1214 220 111 VAL HG2 H 0.858 0.005 2 1215 220 111 VAL C C 176.069 0.000 1 1216 220 111 VAL CA C 62.230 0.033 1 1217 220 111 VAL CB C 32.986 0.072 1 1218 220 111 VAL CG1 C 21.447 0.015 1 1219 220 111 VAL CG2 C 21.447 0.015 1 1220 220 111 VAL N N 109.492 0.052 1 1221 221 112 SER H H 8.324 0.006 1 1222 221 112 SER HA H 4.342 0.013 1 1223 221 112 SER HB2 H 3.784 0.004 2 1224 221 112 SER HB3 H 3.920 0.010 2 1225 221 112 SER C C 174.451 0.000 1 1226 221 112 SER CA C 60.195 0.053 1 1227 221 112 SER CB C 63.468 0.047 1 1228 221 112 SER N N 115.769 0.042 1 1229 222 113 ASP H H 8.445 0.006 1 1230 222 113 ASP HA H 4.947 0.009 1 1231 222 113 ASP HB2 H 2.531 0.006 2 1232 222 113 ASP HB3 H 3.417 0.011 2 1233 222 113 ASP C C 176.099 0.000 1 1234 222 113 ASP CA C 52.671 0.061 1 1235 222 113 ASP CB C 41.530 0.059 1 1236 222 113 ASP N N 122.593 0.039 1 1237 223 114 GLU H H 8.871 0.007 1 1238 223 114 GLU HA H 4.356 0.005 1 1239 223 114 GLU HB2 H 2.162 0.004 1 1240 223 114 GLU HB3 H 2.162 0.004 1 1241 223 114 GLU HG2 H 2.349 0.004 2 1242 223 114 GLU HG3 H 2.408 0.010 2 1243 223 114 GLU C C 177.551 0.000 1 1244 223 114 GLU CA C 58.612 0.036 1 1245 223 114 GLU CB C 29.295 0.121 1 1246 223 114 GLU CG C 35.896 0.065 1 1247 223 114 GLU N N 124.517 0.084 1 1248 224 115 ARG H H 8.447 0.007 1 1249 224 115 ARG HA H 4.082 0.007 1 1250 224 115 ARG HB3 H 1.948 0.011 2 1251 224 115 ARG HD3 H 3.250 0.000 2 1252 224 115 ARG C C 181.141 0.000 1 1253 224 115 ARG CA C 58.545 0.093 1 1254 224 115 ARG CB C 30.732 0.032 1 1255 224 115 ARG N N 117.891 0.021 1 1256 225 116 PHE H H 7.735 0.005 1 1257 225 116 PHE HA H 4.057 0.005 1 1258 225 116 PHE HB2 H 2.607 0.013 2 1259 225 116 PHE HB3 H 3.619 0.014 2 1260 225 116 PHE HD1 H 6.535 0.013 3 1261 225 116 PHE HD2 H 6.535 0.013 3 1262 225 116 PHE HE1 H 6.535 0.013 3 1263 225 116 PHE HE2 H 6.535 0.013 3 1264 225 116 PHE HZ H 6.856 0.009 1 1265 225 116 PHE C C 178.185 0.000 1 1266 225 116 PHE CA C 61.886 0.071 1 1267 225 116 PHE CB C 39.646 0.075 1 1268 225 116 PHE CD1 C 130.703 0.060 3 1269 225 116 PHE CD2 C 130.703 0.060 3 1270 225 116 PHE CE1 C 130.703 0.060 3 1271 225 116 PHE CE2 C 130.703 0.060 3 1272 225 116 PHE CZ C 129.024 0.028 1 1273 225 116 PHE N N 117.513 0.022 1 1274 226 117 THR H H 8.417 0.010 1 1275 226 117 THR HA H 3.690 0.005 1 1276 226 117 THR HB H 4.020 0.005 1 1277 226 117 THR HG2 H 1.236 0.004 1 1278 226 117 THR C C 176.108 0.000 1 1279 226 117 THR CA C 67.219 0.056 1 1280 226 117 THR CB C 68.688 0.037 1 1281 226 117 THR CG2 C 23.468 0.037 1 1282 226 117 THR N N 116.397 0.026 1 1283 227 118 ARG H H 8.282 0.004 1 1284 227 118 ARG HA H 3.964 0.004 1 1285 227 118 ARG HB2 H 1.818 0.006 2 1286 227 118 ARG HB3 H 1.934 0.004 2 1287 227 118 ARG HG2 H 1.666 0.007 2 1288 227 118 ARG HG3 H 1.825 0.003 2 1289 227 118 ARG HD2 H 3.206 0.006 2 1290 227 118 ARG HD3 H 3.237 0.006 2 1291 227 118 ARG HE H 7.345 0.001 1 1292 227 118 ARG C C 178.922 0.000 1 1293 227 118 ARG CA C 59.353 0.056 1 1294 227 118 ARG CB C 30.354 0.059 1 1295 227 118 ARG CG C 27.740 0.072 1 1296 227 118 ARG CD C 43.571 0.066 1 1297 227 118 ARG N N 116.543 0.021 1 1298 227 118 ARG NE N 84.551 0.018 1 1299 228 119 ASN H H 7.091 0.005 1 1300 228 119 ASN HA H 4.576 0.004 1 1301 228 119 ASN HB2 H 2.884 0.009 2 1302 228 119 ASN HB3 H 2.939 0.012 2 1303 228 119 ASN HD21 H 7.726 0.004 2 1304 228 119 ASN HD22 H 6.790 0.005 2 1305 228 119 ASN C C 177.740 0.000 1 1306 228 119 ASN CA C 55.458 0.061 1 1307 228 119 ASN CB C 38.157 0.025 1 1308 228 119 ASN N N 116.790 0.027 1 1309 228 119 ASN ND2 N 110.270 0.026 1 1310 229 120 ILE H H 8.470 0.005 1 1311 229 120 ILE HA H 3.814 0.006 1 1312 229 120 ILE HB H 1.719 0.004 1 1313 229 120 ILE HG12 H 0.891 0.004 1 1314 229 120 ILE HG13 H 1.867 0.007 1 1315 229 120 ILE HG2 H 0.818 0.008 1 1316 229 120 ILE HD1 H 0.275 0.006 1 1317 229 120 ILE C C 178.549 0.000 1 1318 229 120 ILE CA C 65.132 0.052 1 1319 229 120 ILE CB C 39.627 0.061 1 1320 229 120 ILE CG1 C 29.650 0.053 1 1321 229 120 ILE CG2 C 17.309 0.044 1 1322 229 120 ILE CD1 C 13.676 0.074 1 1323 229 120 ILE N N 122.473 0.016 1 1324 230 121 ASP H H 9.061 0.005 1 1325 230 121 ASP HA H 4.660 0.003 1 1326 230 121 ASP HB2 H 2.682 0.008 2 1327 230 121 ASP HB3 H 2.917 0.006 2 1328 230 121 ASP C C 177.426 0.000 1 1329 230 121 ASP CA C 55.758 0.046 1 1330 230 121 ASP CB C 39.019 0.044 1 1331 230 121 ASP N N 118.965 0.021 1 1332 231 122 ALA H H 7.099 0.006 1 1333 231 122 ALA HA H 4.045 0.003 1 1334 231 122 ALA HB H 1.473 0.002 1 1335 231 122 ALA C C 179.506 0.000 1 1336 231 122 ALA CA C 54.896 0.045 1 1337 231 122 ALA CB C 18.258 0.039 1 1338 231 122 ALA N N 123.431 0.019 1 1339 232 123 ALA H H 7.467 0.005 1 1340 232 123 ALA HA H 4.188 0.004 1 1341 232 123 ALA HB H 1.371 0.005 1 1342 232 123 ALA C C 178.168 0.000 1 1343 232 123 ALA CA C 53.726 0.058 1 1344 232 123 ALA CB C 19.726 0.027 1 1345 232 123 ALA N N 115.904 0.014 1 1346 233 124 LYS H H 6.702 0.004 1 1347 233 124 LYS HA H 4.457 0.003 1 1348 233 124 LYS HB2 H 1.557 0.005 2 1349 233 124 LYS HB3 H 2.193 0.005 2 1350 233 124 LYS HG2 H 1.364 0.007 2 1351 233 124 LYS HG3 H 1.438 0.007 2 1352 233 124 LYS HD2 H 1.770 0.005 1 1353 233 124 LYS HD3 H 1.770 0.005 1 1354 233 124 LYS HE2 H 2.887 0.006 2 1355 233 124 LYS HE3 H 2.935 0.007 2 1356 233 124 LYS CA C 54.429 0.024 1 1357 233 124 LYS CB C 34.938 0.070 1 1358 233 124 LYS CG C 23.844 0.053 1 1359 233 124 LYS CD C 29.771 0.020 1 1360 233 124 LYS CE C 42.174 0.052 1 1361 233 124 LYS N N 116.443 0.016 1 1362 234 125 PRO HA H 4.283 0.004 1 1363 234 125 PRO HB2 H 1.874 0.004 2 1364 234 125 PRO HB3 H 2.354 0.006 2 1365 234 125 PRO HG2 H 2.023 0.008 2 1366 234 125 PRO HG3 H 2.111 0.004 2 1367 234 125 PRO HD2 H 3.597 0.005 2 1368 234 125 PRO HD3 H 3.900 0.006 2 1369 234 125 PRO C C 177.388 0.000 1 1370 234 125 PRO CA C 64.155 0.039 1 1371 234 125 PRO CB C 31.775 0.050 1 1372 234 125 PRO CG C 27.902 0.057 1 1373 234 125 PRO CD C 51.181 0.026 1 1374 235 126 GLY H H 8.726 0.006 1 1375 235 126 GLY HA2 H 3.947 0.002 2 1376 235 126 GLY HA3 H 4.209 0.009 2 1377 235 126 GLY C C 174.838 0.000 1 1378 235 126 GLY CA C 45.122 0.062 1 1379 235 126 GLY N N 112.598 0.019 1 1380 236 127 LEU H H 7.921 0.008 1 1381 236 127 LEU HA H 4.264 0.006 1 1382 236 127 LEU HB2 H 2.053 0.006 1 1383 236 127 LEU HB3 H 1.418 0.009 1 1384 236 127 LEU HG H 1.256 0.008 1 1385 236 127 LEU HD1 H 0.955 0.005 2 1386 236 127 LEU HD2 H 0.902 0.005 2 1387 236 127 LEU C C 177.274 0.000 1 1388 236 127 LEU CA C 58.013 0.043 1 1389 236 127 LEU CB C 41.669 0.033 1 1390 236 127 LEU CG C 27.431 0.087 1 1391 236 127 LEU CD1 C 27.756 0.051 2 1392 236 127 LEU CD2 C 24.919 0.031 2 1393 236 127 LEU N N 126.543 0.009 1 1394 237 128 ALA H H 10.961 0.009 1 1395 237 128 ALA HA H 3.773 0.006 1 1396 237 128 ALA HB H 1.379 0.003 1 1397 237 128 ALA C C 179.070 0.000 1 1398 237 128 ALA CA C 56.547 0.045 1 1399 237 128 ALA CB C 18.088 0.031 1 1400 237 128 ALA N N 125.981 0.018 1 1401 238 129 ALA H H 8.188 0.004 1 1402 238 129 ALA HA H 3.790 0.005 1 1403 238 129 ALA HB H 1.354 0.004 1 1404 238 129 ALA C C 178.912 0.000 1 1405 238 129 ALA CA C 54.698 0.037 1 1406 238 129 ALA CB C 17.646 0.025 1 1407 238 129 ALA N N 118.198 0.014 1 1408 239 130 TYR H H 7.938 0.005 1 1409 239 130 TYR HA H 4.073 0.006 1 1410 239 130 TYR HB2 H 3.014 0.008 1 1411 239 130 TYR HB3 H 3.257 0.006 1 1412 239 130 TYR HD1 H 7.442 0.004 3 1413 239 130 TYR HD2 H 7.442 0.004 3 1414 239 130 TYR HE1 H 6.844 0.005 3 1415 239 130 TYR HE2 H 6.844 0.005 3 1416 239 130 TYR C C 177.760 0.000 1 1417 239 130 TYR CA C 62.241 0.074 1 1418 239 130 TYR CB C 39.925 0.033 1 1419 239 130 TYR CD1 C 131.954 0.000 3 1420 239 130 TYR CD2 C 131.954 0.000 3 1421 239 130 TYR CE1 C 116.546 0.044 3 1422 239 130 TYR CE2 C 116.546 0.044 3 1423 239 130 TYR N N 121.129 0.067 1 1424 240 131 MET H H 9.197 0.004 1 1425 240 131 MET HA H 3.288 0.006 1 1426 240 131 MET HB2 H 0.613 0.007 1 1427 240 131 MET HB3 H 1.498 0.005 1 1428 240 131 MET HG2 H 2.032 0.007 2 1429 240 131 MET HG3 H 2.184 0.006 2 1430 240 131 MET HE H 1.480 0.005 1 1431 240 131 MET C C 177.911 0.000 1 1432 240 131 MET CA C 60.402 0.036 1 1433 240 131 MET CB C 33.193 0.054 1 1434 240 131 MET CG C 31.425 0.036 1 1435 240 131 MET CE C 15.168 0.014 1 1436 240 131 MET N N 116.413 0.018 1 1437 241 132 ARG H H 8.562 0.005 1 1438 241 132 ARG HA H 3.386 0.007 1 1439 241 132 ARG HB2 H 1.923 0.009 2 1440 241 132 ARG HB3 H 2.030 0.005 2 1441 241 132 ARG HG2 H 1.112 0.008 2 1442 241 132 ARG HG3 H 1.437 0.007 2 1443 241 132 ARG HD2 H 3.034 0.003 2 1444 241 132 ARG HD3 H 3.059 0.011 2 1445 241 132 ARG HE H 7.245 0.002 1 1446 241 132 ARG C C 178.167 0.000 1 1447 241 132 ARG CA C 60.834 0.138 1 1448 241 132 ARG CB C 28.264 0.042 1 1449 241 132 ARG CG C 26.285 0.039 1 1450 241 132 ARG CD C 42.617 0.014 1 1451 241 132 ARG N N 118.336 0.011 1 1452 241 132 ARG NE N 83.152 0.003 1 1453 242 133 ASP H H 8.011 0.008 1 1454 242 133 ASP HA H 4.166 0.005 1 1455 242 133 ASP HB2 H 2.592 0.006 1 1456 242 133 ASP HB3 H 2.258 0.005 1 1457 242 133 ASP C C 178.740 0.000 1 1458 242 133 ASP CA C 57.579 0.070 1 1459 242 133 ASP CB C 39.929 0.063 1 1460 242 133 ASP N N 119.202 0.019 1 1461 243 134 ALA H H 8.633 0.007 1 1462 243 134 ALA HA H 4.418 0.003 1 1463 243 134 ALA HB H 1.451 0.004 1 1464 243 134 ALA C C 179.897 0.000 1 1465 243 134 ALA CA C 55.028 0.065 1 1466 243 134 ALA CB C 19.197 0.036 1 1467 243 134 ALA N N 127.170 0.011 1 1468 244 135 ILE H H 8.948 0.005 1 1469 244 135 ILE HA H 3.568 0.005 1 1470 244 135 ILE HB H 1.876 0.005 1 1471 244 135 ILE HG12 H 0.648 0.006 1 1472 244 135 ILE HG13 H 1.768 0.008 1 1473 244 135 ILE HG2 H 0.293 0.004 1 1474 244 135 ILE HD1 H 0.272 0.008 1 1475 244 135 ILE C C 179.650 0.000 1 1476 244 135 ILE CA C 65.853 0.046 1 1477 244 135 ILE CB C 37.636 0.059 1 1478 244 135 ILE CG1 C 30.213 0.032 1 1479 244 135 ILE CG2 C 15.694 0.012 1 1480 244 135 ILE CD1 C 13.489 0.067 1 1481 244 135 ILE N N 120.743 0.044 1 1482 245 136 LEU H H 8.359 0.005 1 1483 245 136 LEU HA H 4.010 0.006 1 1484 245 136 LEU HB2 H 1.641 0.015 2 1485 245 136 LEU HB3 H 1.739 0.007 2 1486 245 136 LEU HG H 1.770 0.006 1 1487 245 136 LEU HD1 H 0.859 0.004 2 1488 245 136 LEU HD2 H 0.843 0.005 2 1489 245 136 LEU C C 179.141 0.000 1 1490 245 136 LEU CA C 58.606 0.032 1 1491 245 136 LEU CB C 41.110 0.033 1 1492 245 136 LEU CG C 28.054 0.019 1 1493 245 136 LEU CD1 C 24.156 0.022 2 1494 245 136 LEU CD2 C 24.011 0.071 2 1495 245 136 LEU N N 121.766 0.016 1 1496 246 137 ALA H H 8.105 0.004 1 1497 246 137 ALA HA H 4.091 0.005 1 1498 246 137 ALA HB H 1.518 0.005 1 1499 246 137 ALA C C 180.846 0.000 1 1500 246 137 ALA CA C 55.339 0.037 1 1501 246 137 ALA CB C 17.063 0.035 1 1502 246 137 ALA N N 121.188 0.062 1 1503 247 138 ASN H H 8.973 0.005 1 1504 247 138 ASN HA H 4.592 0.005 1 1505 247 138 ASN HB2 H 2.904 0.006 1 1506 247 138 ASN HB3 H 3.173 0.006 1 1507 247 138 ASN HD21 H 9.500 0.005 1 1508 247 138 ASN HD22 H 8.794 0.004 1 1509 247 138 ASN C C 177.222 0.000 1 1510 247 138 ASN CA C 56.445 0.034 1 1511 247 138 ASN CB C 40.427 0.093 1 1512 247 138 ASN N N 117.308 0.020 1 1513 247 138 ASN ND2 N 120.651 0.072 1 1514 248 139 ALA H H 8.393 0.005 1 1515 248 139 ALA HA H 3.865 0.002 1 1516 248 139 ALA HB H 1.611 0.005 1 1517 248 139 ALA C C 180.895 0.000 1 1518 248 139 ALA CA C 55.902 0.041 1 1519 248 139 ALA CB C 18.237 0.022 1 1520 248 139 ALA N N 124.315 0.021 1 1521 249 140 VAL H H 8.168 0.005 1 1522 249 140 VAL HA H 3.583 0.005 1 1523 249 140 VAL HB H 2.197 0.004 1 1524 249 140 VAL HG1 H 0.894 0.003 2 1525 249 140 VAL HG2 H 1.061 0.006 2 1526 249 140 VAL C C 179.533 0.000 1 1527 249 140 VAL CA C 66.708 0.050 1 1528 249 140 VAL CB C 31.434 0.059 1 1529 249 140 VAL CG1 C 22.822 0.014 1 1530 249 140 VAL CG2 C 21.220 0.048 1 1531 249 140 VAL N N 120.298 0.025 1 1532 250 141 ARG H H 7.570 0.002 1 1533 250 141 ARG HA H 4.278 0.007 1 1534 250 141 ARG HB2 H 1.831 0.006 2 1535 250 141 ARG HB3 H 1.900 0.011 2 1536 250 141 ARG HG2 H 1.099 0.006 2 1537 250 141 ARG HG3 H 1.853 0.004 2 1538 250 141 ARG HD2 H 3.065 0.005 1 1539 250 141 ARG HD3 H 3.065 0.005 1 1540 250 141 ARG HE H 6.870 0.001 1 1541 250 141 ARG C C 176.257 0.000 1 1542 250 141 ARG CA C 58.005 0.078 1 1543 250 141 ARG CB C 28.896 0.028 1 1544 250 141 ARG CG C 26.171 0.032 1 1545 250 141 ARG CD C 44.189 0.015 1 1546 250 141 ARG N N 116.524 0.016 1 1547 250 141 ARG NE N 83.215 0.017 1 1548 251 142 HIS H H 7.196 0.004 1 1549 251 142 HIS HA H 4.495 0.004 1 1550 251 142 HIS HB2 H 1.897 0.007 1 1551 251 142 HIS HB3 H 3.150 0.005 1 1552 251 142 HIS HD2 H 7.419 0.005 1 1553 251 142 HIS HE1 H 8.654 0.006 1 1554 251 142 HIS C C 173.281 0.000 1 1555 251 142 HIS CA C 56.690 0.032 1 1556 251 142 HIS CB C 28.790 0.045 1 1557 251 142 HIS CD2 C 121.178 0.020 1 1558 251 142 HIS CE1 C 135.851 0.075 1 1559 251 142 HIS N N 115.958 0.013 1 1560 252 143 THR H H 7.467 0.004 1 1561 252 143 THR HA H 4.519 0.005 1 1562 252 143 THR HB H 4.189 0.004 1 1563 252 143 THR HG2 H 1.270 0.003 1 1564 252 143 THR CA C 60.772 0.024 1 1565 252 143 THR CB C 70.092 0.043 1 1566 252 143 THR CG2 C 20.616 0.041 1 1567 252 143 THR N N 118.184 0.044 1 1568 253 144 PRO HA H 4.213 0.003 1 1569 253 144 PRO HB2 H 1.891 0.003 2 1570 253 144 PRO HB3 H 2.226 0.003 2 1571 253 144 PRO HG2 H 1.953 0.004 2 1572 253 144 PRO HG3 H 2.006 0.003 2 1573 253 144 PRO HD2 H 3.702 0.004 2 1574 253 144 PRO HD3 H 3.816 0.005 2 1575 253 144 PRO CA C 64.958 0.012 1 1576 253 144 PRO CB C 32.150 0.031 1 1577 253 144 PRO CG C 27.293 0.022 1 1578 253 144 PRO CD C 50.900 0.018 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D C(CO)NH TOCSY' '3D HBHA(CO)NH' '3D H(CCO)NH TOCSY' '3D HCCH-TOCSY aliphatic' '3D HNHA' HAHB CBCANH '3D 1H-15N NOESY' '3D 1H-13C NOESY' '4D 13C-13C-NOESY-HMQC' '2D NOESY filtered against 1H bound to 13C or 15N' '2D HOHAHA filtered against 1H bound to 13C or 15N' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_2 $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Promothiocin A' _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 1 501 1 SER HB2 H 7.770 0.006 1 2 501 1 SER HB3 H 7.770 0.006 1 3 502 2 BB9 HB H 8.552 0.016 1 4 503 3 VAL H H 8.338 0.006 1 5 503 3 VAL HA H 4.632 0.008 1 6 503 3 VAL HB H 2.544 0.012 1 7 503 3 VAL HG1 H 2.422 0.016 2 8 503 3 VAL HG2 H 1.454 0.010 2 9 504 4 GLY H H 7.320 0.008 1 10 504 4 GLY HA2 H 1.786 0.009 2 11 504 4 GLY HA3 H 2.436 0.014 2 12 505 5 MOZ H61 H 1.451 0.003 2 13 505 5 MOZ H62 H 1.451 0.003 2 14 505 5 MOZ H63 H 1.451 0.003 2 15 506 6 ALA H H 7.471 0.005 1 16 506 6 ALA HA H 5.197 0.006 1 17 506 6 ALA HB H 1.088 0.008 1 18 507 7 BB9 HB H 8.181 0.008 1 19 508 8 ALA H H 7.891 0.009 1 20 508 8 ALA HA H 5.507 0.005 1 21 508 8 ALA HB H 0.985 0.016 1 22 509 9 MOZ H61 H 1.532 0.003 2 23 509 9 MOZ H62 H 1.532 0.003 2 24 509 9 MOZ H63 H 1.532 0.003 2 25 510 10 MH7 HB H 7.669 0.008 1 26 511 11 DHA H H 5.943 0.008 1 27 511 11 DHA HB1 H 2.837 0.001 1 28 511 11 DHA HB2 H 2.553 0.004 1 29 512 12 NH2 HN1 H 7.322 0.007 2 stop_ save_