data_19422 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans:Nosiheptide in Complex with TipAS ; _BMRB_accession_number 19422 _BMRB_flat_file_name bmr19422.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" 859 "13C chemical shifts" 600 "15N chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19421 'chemical shifts of TipAS in complex with the antibiotic promothiocin A' 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 . . 3 Jensen Pernille . . 4 Sass 'J rgen' . . 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 'Nosiheptide in Complex with TipAS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TipAS $TipAS nosiheptide $nosiheptide 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 19421 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_nosiheptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nosiheptide _Molecular_mass 1050.172 _Mol_thiol_state 'all free' _Details . _Residue_count 14 _Mol_residue_sequence SXTXXXXCXXXXXX loop_ _Residue_seq_code _Residue_label 1 SER 2 BB9 3 THR 4 DBU 5 BB9 6 3GL 7 BB9 8 CYS 9 BB9 10 MH6 11 BB9 12 DHA 13 NH2 14 NO1 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DBU _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code DBU _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _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 . ? CG CG C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_MH6 _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '3-hydroxy-2-iminopropanoic acid' _BMRB_code MH6 _PDB_code MH6 _Standard_residue_derivative . _Molecular_mass 103.077 _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 . ? C C C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 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 DOUB N CA ? ? SING CA C ? ? SING CA CB ? ? DOUB C O ? ? SING C OXT ? ? SING CB OG ? ? SING N H ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OXT HXT ? ? SING OG 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_3GL _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '(2S,4S)-2-amino-4-hydroxy-pentanedioic acid' _BMRB_code 3GL _PDB_code 3GL _Standard_residue_derivative . _Molecular_mass 163.129 _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 . ? CB CB C . 0 . ? CG CG C . 0 . ? OH OH O . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB1C HB1C H . 0 . ? HB2C HB2C H . 0 . ? HG HG H . 0 . ? HH HH H . 0 . ? HE1 HE1 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 CA C ? ? SING CA CB ? ? DOUB C O ? ? SING CB CG ? ? SING CG OH ? ? SING CG CD ? ? SING CD OE1 ? ? DOUB CD OE2 ? ? SING C OXT ? ? SING N HN1 ? ? SING N HN2 ? ? SING CA HA ? ? SING CB HB1C ? ? SING CB HB2C ? ? SING CG HG ? ? SING OH HH ? ? SING OE1 HE1 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NO1 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid' _BMRB_code NO1 _PDB_code NO1 _Standard_residue_derivative . _Molecular_mass 205.210 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? NE1 NE1 N . 0 . ? CD2 CD2 C . 0 . ? CE2 CE2 C . 0 . ? CE3 CE3 C . 0 . ? CZ2 CZ2 C . 0 . ? CZ3 CZ3 C . 0 . ? CH2 CH2 C . 0 . ? CF CF C . 0 . ? OH OH O . 0 . ? HB1C HB1C H . 0 . ? HB2C HB2C H . 0 . ? HB3C HB3C H . 0 . ? HE1 HE1 H . 0 . ? HZ2 HZ2 H . 0 . ? HZ3 HZ3 H . 0 . ? HF1C HF1C H . 0 . ? HF2C HF2C H . 0 . ? HH2 HH2 H . 0 . ? HH HH 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 DOUB C O ? ? SING C CD1 ? ? SING CB CG ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 NE1 ? ? SING NE1 CE2 ? ? SING CD2 CE2 ? ? DOUB CD2 CE3 ? ? DOUB CE2 CZ2 ? ? SING CE3 CZ3 ? ? SING CE3 CF ? ? SING CZ2 CH2 ? ? DOUB CZ3 CH2 ? ? SING CF OH ? ? SING C OXT ? ? SING CB HB1C ? ? SING CB HB2C ? ? SING CB HB3C ? ? SING NE1 HE1 ? ? SING CZ2 HZ2 ? ? SING CZ3 HZ3 ? ? SING CF HF1C ? ? SING CF HF2C ? ? SING CH2 HH2 ? ? SING OH HH ? ? SING OXT HXT ? ? stop_ save_ 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_ #################### # 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 $nosiheptide 'Streptomyces actuosus' 1885 Bacteria . Streptomyces actuosus 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 $nosiheptide 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15 N labeled TipAS in complex with nosiheptide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TipAS 1 mM '[U-98% 15N]' $nosiheptide 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 TipAS in complex with nosiheptide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TipAS 1 mM '[U-99% 13C; U-99% 15N]' $nosiheptide 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 TipAS, nosiheptide in Deuterium ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TipAS 1 mM '[U-99% 13C; U-99% 15N]' $nosiheptide 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 'filamentous virus' _Details ; 13C-15N TipAS, nosiheptide, in Pf1 phage ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TipAS 0.8 mM '[U-99% 13C; U-99% 15N]' $nosiheptide 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_Xplor-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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'experiment/data collection' 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_ ######################### # 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_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HC(CO)NH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HC(CO)NH TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY/filter_against_13C-15N_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY/filter against 13C-15N' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY/filter_against_13C-15N_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY/filter against 13C-15N' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY/filter_against_13C-15N_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY/filter against 13C-15N' _Sample_label $sample_3 save_ save_Doublet-separated_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'Doublet-separated 2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_Doublet-separated_2D_1H-15N_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'Doublet-separated 2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_J-resolved_ct_13C-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-resolved ct 13C-HSQC' _Sample_label $sample_2 save_ save_J-resolved_ct_13C-HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-resolved ct 13C-HSQC' _Sample_label $sample_4 save_ save_3D_CBCANH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 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 pD 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' 0.011 . 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 water C 13 protons ppm 4.772 . indirect . . . 0.251449530 water H 1 protons ppm 4.772 internal direct . . . 1.000000000 water N 15 protons ppm 4.772 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HC(CO)NH TOCSY' '3D HCCH-TOCSY' '2D 1H-1H NOESY/filter against 13C-15N' '2D 1H-1H TOCSY/filter against 13C-15N' '3D CBCANH' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _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 H H 8.387 0.004 1 2 111 2 GLY HA2 H 4.027 0.003 2 3 111 2 GLY HA3 H 3.938 0.006 2 4 111 2 GLY CA C 45.015 0.090 1 5 111 2 GLY N N 114.513 0.012 1 6 112 3 ILE H H 8.735 0.006 1 7 112 3 ILE HA H 4.320 0.010 1 8 112 3 ILE HB H 2.040 0.009 1 9 112 3 ILE HG12 H 1.620 0.012 1 10 112 3 ILE HG13 H 1.332 0.016 1 11 112 3 ILE HG2 H 0.994 0.014 1 12 112 3 ILE HD1 H 0.736 0.022 1 13 112 3 ILE C C 176.436 0.000 1 14 112 3 ILE CA C 61.350 0.068 1 15 112 3 ILE CB C 38.688 0.064 1 16 112 3 ILE CG1 C 28.129 0.067 1 17 112 3 ILE CG2 C 17.714 0.053 1 18 112 3 ILE CD1 C 13.895 0.059 1 19 112 3 ILE N N 120.180 0.029 1 20 113 4 ASN H H 8.939 0.006 1 21 113 4 ASN HA H 4.915 0.008 1 22 113 4 ASN HB2 H 3.106 0.009 2 23 113 4 ASN HB3 H 2.874 0.012 2 24 113 4 ASN C C 174.326 0.000 1 25 113 4 ASN CA C 52.993 0.033 1 26 113 4 ASN CB C 37.402 0.066 1 27 113 4 ASN N N 125.593 0.127 1 28 114 5 LEU H H 7.667 0.009 1 29 114 5 LEU HA H 4.943 0.010 1 30 114 5 LEU HB2 H 1.732 0.007 2 31 114 5 LEU HB3 H 1.328 0.014 2 32 114 5 LEU HG H 1.631 0.005 1 33 114 5 LEU HD1 H 0.645 0.015 2 34 114 5 LEU HD2 H 0.960 0.011 2 35 114 5 LEU C C 176.954 0.000 1 36 114 5 LEU CA C 53.421 0.074 1 37 114 5 LEU CB C 46.761 0.050 1 38 114 5 LEU CG C 27.267 0.084 1 39 114 5 LEU CD1 C 26.660 0.054 1 40 114 5 LEU CD2 C 23.390 0.056 1 41 114 5 LEU N N 120.224 0.067 1 42 115 6 THR H H 9.357 0.012 1 43 115 6 THR HA H 4.661 0.009 1 44 115 6 THR HB H 4.832 0.005 1 45 115 6 THR HG2 H 1.385 0.008 1 46 115 6 THR CA C 60.696 0.090 1 47 115 6 THR CB C 67.843 0.028 1 48 115 6 THR CG2 C 21.766 0.017 1 49 115 6 THR N N 114.226 0.060 1 50 116 7 PRO HA H 4.150 0.008 1 51 116 7 PRO HB2 H 1.909 0.005 2 52 116 7 PRO HB3 H 2.412 0.007 2 53 116 7 PRO HG2 H 2.079 0.005 2 54 116 7 PRO HG3 H 2.250 0.007 2 55 116 7 PRO HD2 H 3.957 0.011 1 56 116 7 PRO HD3 H 3.957 0.011 1 57 116 7 PRO C C 179.425 0.000 1 58 116 7 PRO CA C 66.423 0.036 1 59 116 7 PRO CB C 31.661 0.041 1 60 116 7 PRO CG C 28.302 0.053 1 61 116 7 PRO CD C 50.154 0.039 1 62 117 8 GLU H H 8.731 0.006 1 63 117 8 GLU HA H 4.117 0.005 1 64 117 8 GLU HB2 H 2.083 0.006 2 65 117 8 GLU HB3 H 1.968 0.013 2 66 117 8 GLU HG2 H 2.474 0.006 2 67 117 8 GLU HG3 H 2.281 0.008 2 68 117 8 GLU C C 179.580 0.000 1 69 117 8 GLU CA C 60.388 0.041 1 70 117 8 GLU CB C 28.810 0.076 1 71 117 8 GLU CG C 36.935 0.052 1 72 117 8 GLU N N 116.894 0.043 1 73 118 9 GLU H H 7.779 0.006 1 74 118 9 GLU HA H 4.011 0.010 1 75 118 9 GLU HB2 H 2.559 0.010 2 76 118 9 GLU HB3 H 1.700 0.006 2 77 118 9 GLU HG2 H 2.576 0.009 2 78 118 9 GLU HG3 H 2.102 0.009 2 79 118 9 GLU C C 178.520 0.000 1 80 118 9 GLU CA C 58.955 0.072 1 81 118 9 GLU CB C 31.576 0.067 1 82 118 9 GLU CG C 37.800 0.030 1 83 118 9 GLU N N 120.845 0.045 1 84 119 10 LYS H H 8.723 0.009 1 85 119 10 LYS HA H 3.741 0.018 1 86 119 10 LYS HB2 H 2.175 0.012 2 87 119 10 LYS HB3 H 1.996 0.013 2 88 119 10 LYS HG2 H 1.709 0.010 2 89 119 10 LYS HG3 H 1.348 0.011 2 90 119 10 LYS HD2 H 1.705 0.007 1 91 119 10 LYS HD3 H 1.705 0.007 1 92 119 10 LYS HE2 H 2.883 0.004 2 93 119 10 LYS HE3 H 2.856 0.017 2 94 119 10 LYS C C 178.034 0.000 1 95 119 10 LYS CA C 60.446 0.069 1 96 119 10 LYS CB C 32.524 0.052 1 97 119 10 LYS CG C 27.376 0.115 1 98 119 10 LYS CD C 30.221 0.100 1 99 119 10 LYS CE C 41.530 0.048 1 100 119 10 LYS N N 117.419 0.022 1 101 120 11 PHE H H 7.819 0.003 1 102 120 11 PHE HA H 4.662 0.018 1 103 120 11 PHE HB2 H 3.217 0.006 2 104 120 11 PHE HB3 H 3.095 0.010 2 105 120 11 PHE HD1 H 7.235 0.006 3 106 120 11 PHE HD2 H 7.235 0.006 3 107 120 11 PHE HE1 H 7.280 0.011 3 108 120 11 PHE HE2 H 7.280 0.011 3 109 120 11 PHE HZ H 7.254 0.000 1 110 120 11 PHE CA C 60.444 0.041 1 111 120 11 PHE CB C 38.788 0.011 1 112 120 11 PHE CD1 C 132.165 0.039 3 113 120 11 PHE CD2 C 132.165 0.039 3 114 120 11 PHE CE1 C 131.530 0.127 3 115 120 11 PHE CE2 C 131.530 0.127 3 116 120 11 PHE CZ C 130.102 0.000 1 117 120 11 PHE N N 117.618 0.011 1 118 121 12 GLU H H 7.898 0.006 1 119 121 12 GLU HA H 3.793 0.009 1 120 121 12 GLU HB2 H 2.203 0.021 2 121 121 12 GLU HB3 H 2.124 0.008 2 122 121 12 GLU HG2 H 2.486 0.007 2 123 121 12 GLU HG3 H 2.162 0.009 2 124 121 12 GLU C C 177.602 0.000 1 125 121 12 GLU CA C 59.453 0.046 1 126 121 12 GLU CB C 29.815 0.078 1 127 121 12 GLU CG C 35.778 0.064 1 128 121 12 GLU N N 119.300 0.031 1 129 122 13 VAL H H 7.668 0.007 1 130 122 13 VAL HA H 3.939 0.011 1 131 122 13 VAL HB H 1.201 0.011 1 132 122 13 VAL HG1 H 0.225 0.023 2 133 122 13 VAL HG2 H 0.480 0.026 2 134 122 13 VAL C C 177.072 0.000 1 135 122 13 VAL CA C 64.288 0.032 1 136 122 13 VAL CB C 33.050 0.073 1 137 122 13 VAL CG1 C 21.803 0.067 2 138 122 13 VAL CG2 C 20.817 0.062 2 139 122 13 VAL N N 112.645 0.092 1 140 123 14 PHE H H 8.632 0.008 1 141 123 14 PHE HA H 5.020 0.028 1 142 123 14 PHE HB2 H 3.842 0.012 2 143 123 14 PHE HB3 H 3.270 0.013 2 144 123 14 PHE HD1 H 7.407 0.016 3 145 123 14 PHE HD2 H 7.407 0.016 3 146 123 14 PHE HE1 H 6.920 0.012 3 147 123 14 PHE HE2 H 6.920 0.012 3 148 123 14 PHE HZ H 5.766 0.021 1 149 123 14 PHE C C 177.796 0.000 1 150 123 14 PHE CA C 56.368 0.064 1 151 123 14 PHE CB C 40.644 0.081 1 152 123 14 PHE CD1 C 131.722 0.069 3 153 123 14 PHE CD2 C 131.722 0.069 3 154 123 14 PHE CE1 C 131.512 0.055 3 155 123 14 PHE CE2 C 131.512 0.055 3 156 123 14 PHE CZ C 129.557 0.049 1 157 123 14 PHE N N 116.335 0.059 1 158 124 15 GLY H H 7.974 0.010 1 159 124 15 GLY HA2 H 3.312 0.009 2 160 124 15 GLY HA3 H 3.822 0.011 2 161 124 15 GLY C C 174.159 0.000 1 162 124 15 GLY CA C 46.478 0.092 1 163 124 15 GLY N N 112.227 0.070 1 164 125 16 ASP H H 8.650 0.005 1 165 125 16 ASP HA H 4.613 0.010 1 166 125 16 ASP HB2 H 2.801 0.007 2 167 125 16 ASP HB3 H 2.681 0.004 2 168 125 16 ASP C C 175.890 0.000 1 169 125 16 ASP CA C 54.541 0.063 1 170 125 16 ASP CB C 40.610 0.062 1 171 125 16 ASP N N 124.513 0.025 1 172 126 17 PHE H H 7.640 0.007 1 173 126 17 PHE HA H 4.152 0.019 1 174 126 17 PHE HB2 H 3.050 0.005 2 175 126 17 PHE HB3 H 2.930 0.010 2 176 126 17 PHE HD1 H 6.645 0.008 3 177 126 17 PHE HD2 H 6.645 0.008 3 178 126 17 PHE HE1 H 6.037 0.019 3 179 126 17 PHE HE2 H 6.037 0.019 3 180 126 17 PHE HZ H 6.503 0.008 1 181 126 17 PHE C C 173.533 0.000 1 182 126 17 PHE CA C 58.831 0.076 1 183 126 17 PHE CB C 39.973 0.052 1 184 126 17 PHE CD1 C 131.172 0.039 3 185 126 17 PHE CD2 C 131.172 0.039 3 186 126 17 PHE CE1 C 131.127 0.044 3 187 126 17 PHE CE2 C 131.127 0.044 3 188 126 17 PHE CZ C 130.519 0.067 1 189 126 17 PHE N N 121.949 0.044 1 190 127 18 ASP H H 7.764 0.010 1 191 127 18 ASP HA H 4.908 0.025 1 192 127 18 ASP HB2 H 2.638 0.010 2 193 127 18 ASP HB3 H 2.347 0.013 2 194 127 18 ASP CA C 48.718 0.061 1 195 127 18 ASP CB C 41.151 0.057 1 196 127 18 ASP N N 125.341 0.138 1 197 128 19 PRO HA H 3.722 0.011 1 198 128 19 PRO HB2 H 2.244 0.025 2 199 128 19 PRO HB3 H 2.006 0.017 2 200 128 19 PRO HG2 H 1.691 0.014 2 201 128 19 PRO HG3 H 1.463 0.000 2 202 128 19 PRO HD2 H 3.565 0.009 1 203 128 19 PRO HD3 H 3.565 0.009 1 204 128 19 PRO C C 179.160 0.000 1 205 128 19 PRO CA C 63.531 0.039 1 206 128 19 PRO CB C 32.580 0.078 1 207 128 19 PRO CD C 50.416 0.057 1 208 129 20 ASP H H 7.758 0.002 1 209 129 20 ASP HA H 4.352 0.020 1 210 129 20 ASP HB2 H 2.728 0.007 2 211 129 20 ASP HB3 H 2.653 0.012 2 212 129 20 ASP C C 178.271 0.000 1 213 129 20 ASP CA C 56.905 0.110 1 214 129 20 ASP CB C 39.712 0.090 1 215 129 20 ASP N N 117.916 0.020 1 216 130 21 GLN H H 7.015 0.020 1 217 130 21 GLN HA H 3.827 0.007 1 218 130 21 GLN HB2 H 1.418 0.011 2 219 130 21 GLN HB3 H 1.255 0.005 2 220 130 21 GLN HG2 H 1.700 0.010 2 221 130 21 GLN HG3 H 1.490 0.003 2 222 130 21 GLN C C 176.033 0.000 1 223 130 21 GLN CA C 57.050 0.065 1 224 130 21 GLN CB C 27.825 0.078 1 225 130 21 GLN CG C 32.666 0.083 1 226 130 21 GLN N N 116.475 0.044 1 227 131 22 TYR H H 6.769 0.013 1 228 131 22 TYR HA H 4.716 0.009 1 229 131 22 TYR HB2 H 3.272 0.010 2 230 131 22 TYR HB3 H 2.521 0.009 2 231 131 22 TYR HD1 H 6.588 0.011 3 232 131 22 TYR HD2 H 6.588 0.011 3 233 131 22 TYR HE1 H 6.088 0.008 3 234 131 22 TYR HE2 H 6.088 0.008 3 235 131 22 TYR C C 174.868 0.000 1 236 131 22 TYR CA C 57.346 0.073 1 237 131 22 TYR CB C 39.648 0.056 1 238 131 22 TYR CD1 C 132.648 0.050 3 239 131 22 TYR CD2 C 132.648 0.050 3 240 131 22 TYR CE1 C 119.148 0.034 3 241 131 22 TYR CE2 C 119.148 0.034 3 242 131 22 TYR N N 114.293 0.083 1 243 132 23 GLU H H 6.833 0.008 1 244 132 23 GLU HA H 3.928 0.012 1 245 132 23 GLU HB2 H 2.181 0.011 2 246 132 23 GLU HB3 H 2.078 0.017 2 247 132 23 GLU HG2 H 2.435 0.014 2 248 132 23 GLU HG3 H 2.379 0.009 2 249 132 23 GLU C C 178.378 0.000 1 250 132 23 GLU CA C 60.171 0.055 1 251 132 23 GLU CB C 30.065 0.031 1 252 132 23 GLU CG C 36.064 0.031 1 253 132 23 GLU N N 119.006 0.024 1 254 133 24 GLU H H 8.611 0.007 1 255 133 24 GLU HA H 4.022 0.010 1 256 133 24 GLU HB2 H 1.933 0.009 1 257 133 24 GLU HB3 H 1.933 0.009 1 258 133 24 GLU HG3 H 2.212 0.012 2 259 133 24 GLU C C 177.728 0.000 1 260 133 24 GLU CA C 59.325 0.073 1 261 133 24 GLU CB C 28.294 0.066 1 262 133 24 GLU CG C 35.849 0.024 1 263 133 24 GLU N N 119.319 0.058 1 264 134 25 GLU H H 8.094 0.006 1 265 134 25 GLU HA H 3.826 0.004 1 266 134 25 GLU HB2 H 2.045 0.021 1 267 134 25 GLU HB3 H 2.045 0.021 1 268 134 25 GLU HG3 H 2.196 0.009 2 269 134 25 GLU C C 177.780 0.000 1 270 134 25 GLU CA C 59.062 0.087 1 271 134 25 GLU CB C 28.532 0.021 1 272 134 25 GLU N N 122.908 0.078 1 273 135 26 VAL H H 8.085 0.016 1 274 135 26 VAL HA H 3.342 0.007 1 275 135 26 VAL HB H 2.198 0.014 1 276 135 26 VAL HG1 H 0.643 0.009 2 277 135 26 VAL HG2 H 1.040 0.010 2 278 135 26 VAL C C 177.633 0.000 1 279 135 26 VAL CA C 65.657 0.037 1 280 135 26 VAL CB C 31.449 0.056 1 281 135 26 VAL CG1 C 21.144 0.056 2 282 135 26 VAL CG2 C 22.792 0.045 2 283 135 26 VAL N N 118.079 0.028 1 284 136 27 ARG H H 7.456 0.011 1 285 136 27 ARG HA H 3.125 0.025 1 286 136 27 ARG HB2 H 1.786 0.009 2 287 136 27 ARG HB3 H 1.767 0.014 2 288 136 27 ARG HG2 H 1.507 0.008 2 289 136 27 ARG HG3 H 1.390 0.021 2 290 136 27 ARG HD2 H 3.861 0.012 1 291 136 27 ARG HD3 H 3.861 0.012 1 292 136 27 ARG C C 179.034 0.000 1 293 136 27 ARG CA C 59.253 0.056 1 294 136 27 ARG CB C 29.856 0.091 1 295 136 27 ARG CG C 27.521 0.099 1 296 136 27 ARG CD C 43.268 0.000 1 297 136 27 ARG N N 117.865 0.031 1 298 137 28 GLU H H 8.517 0.008 1 299 137 28 GLU HA H 3.714 0.009 1 300 137 28 GLU HB2 H 1.949 0.006 2 301 137 28 GLU HB3 H 1.825 0.012 2 302 137 28 GLU HG2 H 2.236 0.005 2 303 137 28 GLU HG3 H 2.063 0.004 2 304 137 28 GLU C C 178.690 0.000 1 305 137 28 GLU CA C 59.274 0.047 1 306 137 28 GLU CB C 29.360 0.062 1 307 137 28 GLU CG C 35.718 0.061 1 308 137 28 GLU N N 120.727 0.031 1 309 138 29 ARG H H 8.090 0.006 1 310 138 29 ARG HA H 3.567 0.014 1 311 138 29 ARG HB2 H 1.530 0.008 2 312 138 29 ARG HB3 H 0.942 0.001 2 313 138 29 ARG HG2 H -0.035 0.024 2 314 138 29 ARG HG3 H -0.255 0.017 2 315 138 29 ARG HD2 H 2.818 0.006 1 316 138 29 ARG HD3 H 2.818 0.006 1 317 138 29 ARG HE H 6.932 0.004 1 318 138 29 ARG HH11 H 7.306 0.018 2 319 138 29 ARG HH21 H 6.276 0.000 2 320 138 29 ARG C C 178.897 0.000 1 321 138 29 ARG CA C 58.754 0.041 1 322 138 29 ARG CB C 29.960 0.049 1 323 138 29 ARG CG C 25.269 0.000 1 324 138 29 ARG CD C 44.563 0.044 1 325 138 29 ARG N N 115.311 0.061 1 326 138 29 ARG NE N 85.445 0.015 1 327 139 30 TRP H H 7.805 0.013 1 328 139 30 TRP HA H 5.078 0.009 1 329 139 30 TRP HB2 H 3.505 0.007 2 330 139 30 TRP HB3 H 2.643 0.012 2 331 139 30 TRP HD1 H 6.651 0.004 1 332 139 30 TRP HE1 H 9.241 0.014 1 333 139 30 TRP HE3 H 6.786 0.012 1 334 139 30 TRP HZ2 H 7.101 0.018 1 335 139 30 TRP HZ3 H 7.108 0.009 1 336 139 30 TRP HH2 H 7.039 0.010 1 337 139 30 TRP C C 177.169 0.000 1 338 139 30 TRP CA C 56.174 0.045 1 339 139 30 TRP CB C 28.194 0.067 1 340 139 30 TRP CD1 C 125.804 0.042 1 341 139 30 TRP CE3 C 120.148 0.049 1 342 139 30 TRP CZ2 C 114.040 0.056 1 343 139 30 TRP CZ3 C 121.114 0.078 1 344 139 30 TRP CH2 C 123.224 0.060 1 345 139 30 TRP N N 114.241 0.083 1 346 139 30 TRP NE1 N 127.829 0.145 1 347 140 31 GLY H H 7.639 0.012 1 348 140 31 GLY HA2 H 2.813 0.016 2 349 140 31 GLY HA3 H 3.651 0.010 2 350 140 31 GLY C C 173.518 0.000 1 351 140 31 GLY CA C 46.717 0.093 1 352 140 31 GLY N N 110.185 0.037 1 353 141 32 ASN H H 8.387 0.014 1 354 141 32 ASN HA H 5.069 0.005 1 355 141 32 ASN HB2 H 2.905 0.007 2 356 141 32 ASN HB3 H 2.780 0.014 2 357 141 32 ASN HD21 H 7.529 0.003 2 358 141 32 ASN HD22 H 6.871 0.004 2 359 141 32 ASN C C 175.838 0.000 1 360 141 32 ASN CA C 52.249 0.062 1 361 141 32 ASN CB C 38.104 0.071 1 362 141 32 ASN N N 116.211 0.044 1 363 141 32 ASN ND2 N 112.532 0.009 1 364 142 33 THR H H 7.907 0.006 1 365 142 33 THR HA H 4.704 0.010 1 366 142 33 THR HB H 4.787 0.007 1 367 142 33 THR HG2 H 1.504 0.009 1 368 142 33 THR C C 175.832 0.000 1 369 142 33 THR CA C 61.180 0.076 1 370 142 33 THR CB C 72.857 0.085 1 371 142 33 THR CG2 C 21.469 0.069 1 372 142 33 THR N N 110.347 0.093 1 373 143 34 ASP H H 8.985 0.007 1 374 143 34 ASP HA H 4.565 0.005 1 375 143 34 ASP HB2 H 2.729 0.006 1 376 143 34 ASP HB3 H 2.729 0.006 1 377 143 34 ASP C C 178.225 0.000 1 378 143 34 ASP CA C 57.387 0.065 1 379 143 34 ASP CB C 40.346 0.002 1 380 143 34 ASP N N 123.392 0.064 1 381 144 35 ALA H H 8.476 0.017 1 382 144 35 ALA HA H 3.963 0.011 1 383 144 35 ALA HB H 0.711 0.016 1 384 144 35 ALA C C 179.688 0.000 1 385 144 35 ALA CA C 55.136 0.081 1 386 144 35 ALA CB C 17.566 0.046 1 387 144 35 ALA N N 122.309 0.168 1 388 145 36 TYR H H 8.432 0.019 1 389 145 36 TYR HA H 4.283 0.012 1 390 145 36 TYR HB2 H 3.223 0.012 2 391 145 36 TYR HB3 H 3.006 0.008 2 392 145 36 TYR HD1 H 6.907 0.008 3 393 145 36 TYR HD2 H 6.907 0.008 3 394 145 36 TYR HE1 H 6.856 0.007 3 395 145 36 TYR HE2 H 6.856 0.007 3 396 145 36 TYR C C 177.433 0.000 1 397 145 36 TYR CA C 62.243 0.058 1 398 145 36 TYR CB C 40.171 0.117 1 399 145 36 TYR CD1 C 133.679 0.028 3 400 145 36 TYR CD2 C 133.679 0.028 3 401 145 36 TYR CE1 C 117.990 0.036 3 402 145 36 TYR CE2 C 117.990 0.036 3 403 145 36 TYR N N 117.438 0.052 1 404 146 37 ARG H H 7.787 0.011 1 405 146 37 ARG HA H 3.847 0.012 1 406 146 37 ARG HB2 H 2.146 0.014 2 407 146 37 ARG HB3 H 2.083 0.009 2 408 146 37 ARG HG2 H 1.948 0.006 2 409 146 37 ARG HG3 H 1.689 0.006 2 410 146 37 ARG HD2 H 3.332 0.014 2 411 146 37 ARG HD3 H 3.293 0.003 2 412 146 37 ARG C C 179.450 0.000 1 413 146 37 ARG CA C 60.242 0.075 1 414 146 37 ARG CB C 30.115 0.076 1 415 146 37 ARG CG C 28.060 0.044 1 416 146 37 ARG CD C 43.068 0.095 1 417 146 37 ARG N N 119.518 0.034 1 418 147 38 GLN H H 8.960 0.023 1 419 147 38 GLN HA H 4.101 0.021 1 420 147 38 GLN HB2 H 2.378 0.009 2 421 147 38 GLN HB3 H 2.189 0.019 2 422 147 38 GLN HG2 H 2.675 0.007 2 423 147 38 GLN HG3 H 2.386 0.009 2 424 147 38 GLN HE21 H 7.371 0.003 2 425 147 38 GLN HE22 H 6.846 0.006 2 426 147 38 GLN C C 178.807 0.000 1 427 147 38 GLN CA C 59.183 0.019 1 428 147 38 GLN CB C 28.878 0.128 1 429 147 38 GLN CG C 34.360 0.057 1 430 147 38 GLN N N 118.457 0.168 1 431 147 38 GLN NE2 N 110.363 0.010 1 432 148 39 SER H H 8.604 0.012 1 433 148 39 SER HA H 4.979 0.014 1 434 148 39 SER HB2 H 4.449 0.008 2 435 148 39 SER HB3 H 4.418 0.022 2 436 148 39 SER C C 178.074 0.000 1 437 148 39 SER CA C 61.511 0.069 1 438 148 39 SER CB C 63.392 0.057 1 439 148 39 SER N N 115.758 0.042 1 440 149 40 LYS H H 8.405 0.009 1 441 149 40 LYS HA H 4.022 0.034 1 442 149 40 LYS HB2 H 1.696 0.014 2 443 149 40 LYS HB3 H 1.641 0.006 2 444 149 40 LYS HG2 H 1.183 0.016 2 445 149 40 LYS HG3 H 1.202 0.011 2 446 149 40 LYS HD2 H 1.638 0.017 2 447 149 40 LYS HD3 H 1.611 0.005 2 448 149 40 LYS HE2 H 3.002 0.009 2 449 149 40 LYS HE3 H 2.926 0.013 2 450 149 40 LYS C C 178.788 0.000 1 451 149 40 LYS CA C 58.707 0.024 1 452 149 40 LYS CB C 31.465 0.018 1 453 149 40 LYS CG C 23.928 0.010 1 454 149 40 LYS CD C 28.483 0.049 1 455 149 40 LYS CE C 41.722 0.025 1 456 149 40 LYS N N 125.190 0.064 1 457 150 41 GLU H H 7.509 0.009 1 458 150 41 GLU HA H 4.023 0.007 1 459 150 41 GLU HB2 H 2.132 0.014 2 460 150 41 GLU HB3 H 2.082 0.013 2 461 150 41 GLU HG2 H 2.410 0.008 2 462 150 41 GLU HG3 H 2.227 0.008 2 463 150 41 GLU C C 179.065 0.000 1 464 150 41 GLU CA C 58.880 0.056 1 465 150 41 GLU CB C 29.660 0.067 1 466 150 41 GLU CG C 36.080 0.071 1 467 150 41 GLU N N 118.050 0.086 1 468 151 42 LYS H H 8.296 0.007 1 469 151 42 LYS HA H 3.782 0.016 1 470 151 42 LYS HB2 H 1.730 0.017 2 471 151 42 LYS HB3 H 1.500 0.017 2 472 151 42 LYS HG2 H 1.417 0.015 2 473 151 42 LYS HG3 H 1.189 0.009 2 474 151 42 LYS HD2 H 1.385 0.007 2 475 151 42 LYS HD3 H 1.403 0.012 2 476 151 42 LYS HE2 H 2.618 0.006 2 477 151 42 LYS HE3 H 2.625 0.002 2 478 151 42 LYS C C 178.865 0.000 1 479 151 42 LYS CA C 59.365 0.080 1 480 151 42 LYS CB C 32.923 0.050 1 481 151 42 LYS CG C 24.551 0.082 1 482 151 42 LYS CD C 28.660 0.042 1 483 151 42 LYS CE C 41.486 0.047 1 484 151 42 LYS N N 118.439 0.076 1 485 152 43 THR H H 8.304 0.006 1 486 152 43 THR HA H 4.407 0.014 1 487 152 43 THR HB H 3.059 0.023 1 488 152 43 THR HG2 H 1.522 0.008 1 489 152 43 THR CA C 63.772 0.023 1 490 152 43 THR CB C 70.040 0.008 1 491 152 43 THR CG2 C 21.566 0.043 1 492 152 43 THR N N 106.470 0.133 1 493 153 44 ALA H H 7.318 0.023 1 494 153 44 ALA HA H 4.252 0.013 1 495 153 44 ALA HB H 1.524 0.012 1 496 153 44 ALA C C 178.775 0.000 1 497 153 44 ALA CA C 54.906 0.071 1 498 153 44 ALA CB C 18.604 0.029 1 499 153 44 ALA N N 123.491 0.093 1 500 154 45 SER H H 7.295 0.018 1 501 154 45 SER HA H 4.569 0.001 1 502 154 45 SER HB2 H 3.901 0.000 1 503 154 45 SER HB3 H 3.901 0.000 1 504 154 45 SER C C 174.926 0.000 1 505 154 45 SER CA C 57.983 0.014 1 506 154 45 SER N N 108.783 0.085 1 507 155 46 TYR H H 7.129 0.017 1 508 155 46 TYR HA H 5.148 0.009 1 509 155 46 TYR HB2 H 2.981 0.013 2 510 155 46 TYR HB3 H 2.383 0.021 2 511 155 46 TYR HD1 H 5.951 0.024 3 512 155 46 TYR HD2 H 5.951 0.024 3 513 155 46 TYR HE1 H 6.049 0.007 3 514 155 46 TYR HE2 H 6.049 0.007 3 515 155 46 TYR C C 177.850 0.000 1 516 155 46 TYR CA C 54.351 0.082 1 517 155 46 TYR CB C 36.657 0.026 1 518 155 46 TYR CD1 C 130.105 0.066 3 519 155 46 TYR CD2 C 130.105 0.066 3 520 155 46 TYR CE1 C 118.020 0.028 3 521 155 46 TYR CE2 C 118.020 0.028 3 522 155 46 TYR N N 121.552 0.079 1 523 156 47 THR H H 9.749 0.011 1 524 156 47 THR HA H 4.817 0.015 1 525 156 47 THR HB H 4.789 0.006 1 526 156 47 THR HG2 H 1.427 0.007 1 527 156 47 THR C C 175.913 0.000 1 528 156 47 THR CA C 60.021 0.068 1 529 156 47 THR CB C 72.051 0.099 1 530 156 47 THR CG2 C 21.836 0.092 1 531 156 47 THR N N 116.123 0.089 1 532 157 48 LYS H H 9.322 0.007 1 533 157 48 LYS HA H 3.874 0.008 1 534 157 48 LYS HB2 H 1.884 0.012 2 535 157 48 LYS HB3 H 1.805 0.015 2 536 157 48 LYS HG2 H 1.319 0.009 1 537 157 48 LYS HG3 H 1.319 0.009 1 538 157 48 LYS HD2 H 1.717 0.008 2 539 157 48 LYS HD3 H 1.589 0.006 2 540 157 48 LYS HE2 H 2.884 0.006 2 541 157 48 LYS HE3 H 2.777 0.006 2 542 157 48 LYS C C 177.224 0.000 1 543 157 48 LYS CA C 61.575 0.101 1 544 157 48 LYS CB C 31.986 0.075 1 545 157 48 LYS CG C 24.922 0.021 1 546 157 48 LYS CD C 29.209 0.063 1 547 157 48 LYS CE C 41.548 0.053 1 548 157 48 LYS N N 121.193 0.051 1 549 158 49 GLU H H 8.414 0.006 1 550 158 49 GLU HA H 4.015 0.008 1 551 158 49 GLU HB2 H 1.945 0.006 2 552 158 49 GLU HB3 H 1.839 0.010 2 553 158 49 GLU HG2 H 2.335 0.006 2 554 158 49 GLU HG3 H 2.236 0.007 2 555 158 49 GLU C C 179.589 0.000 1 556 158 49 GLU CA C 59.880 0.039 1 557 158 49 GLU CB C 28.939 0.054 1 558 158 49 GLU CG C 36.868 0.044 1 559 158 49 GLU N N 115.842 0.067 1 560 159 50 ASP H H 7.341 0.006 1 561 159 50 ASP HA H 4.145 0.007 1 562 159 50 ASP HB2 H 2.421 0.007 2 563 159 50 ASP HB3 H 1.526 0.011 2 564 159 50 ASP C C 177.210 0.000 1 565 159 50 ASP CA C 57.273 0.046 1 566 159 50 ASP CB C 40.562 0.024 1 567 159 50 ASP N N 119.833 0.066 1 568 160 51 TRP H H 7.892 0.012 1 569 160 51 TRP HA H 4.227 0.014 1 570 160 51 TRP HB2 H 3.060 0.012 2 571 160 51 TRP HB3 H 2.968 0.010 2 572 160 51 TRP HD1 H 6.890 0.014 1 573 160 51 TRP HE1 H 10.443 0.003 1 574 160 51 TRP HE3 H 7.465 0.011 1 575 160 51 TRP HZ2 H 7.447 0.021 1 576 160 51 TRP HZ3 H 5.813 0.018 1 577 160 51 TRP HH2 H 6.326 0.010 1 578 160 51 TRP C C 178.283 0.000 1 579 160 51 TRP CA C 60.400 0.040 1 580 160 51 TRP CB C 29.643 0.045 1 581 160 51 TRP CD1 C 126.644 0.024 1 582 160 51 TRP CE3 C 120.556 0.090 1 583 160 51 TRP CZ2 C 114.304 0.021 1 584 160 51 TRP CZ3 C 120.892 0.058 1 585 160 51 TRP CH2 C 124.821 0.077 1 586 160 51 TRP N N 117.696 0.056 1 587 160 51 TRP NE1 N 127.790 0.023 1 588 161 52 GLN H H 8.665 0.009 1 589 161 52 GLN HA H 3.841 0.007 1 590 161 52 GLN HB2 H 2.067 0.014 1 591 161 52 GLN HB3 H 2.067 0.014 1 592 161 52 GLN HG2 H 2.340 0.009 2 593 161 52 GLN HG3 H 2.246 0.006 2 594 161 52 GLN HE21 H 7.600 0.009 2 595 161 52 GLN HE22 H 7.039 0.011 2 596 161 52 GLN C C 177.368 0.000 1 597 161 52 GLN CA C 58.701 0.047 1 598 161 52 GLN CB C 28.879 0.073 1 599 161 52 GLN CG C 34.168 0.073 1 600 161 52 GLN N N 118.386 0.081 1 601 161 52 GLN NE2 N 114.847 0.018 1 602 162 53 ARG H H 7.530 0.005 1 603 162 53 ARG HA H 4.039 0.007 1 604 162 53 ARG HB2 H 2.034 0.002 2 605 162 53 ARG HB3 H 1.739 0.010 2 606 162 53 ARG HG2 H 1.577 0.007 2 607 162 53 ARG HG3 H 1.266 0.007 2 608 162 53 ARG HD2 H 3.151 0.010 2 609 162 53 ARG HD3 H 3.066 0.012 2 610 162 53 ARG C C 178.441 0.000 1 611 162 53 ARG CA C 59.688 0.073 1 612 162 53 ARG CB C 28.707 0.089 1 613 162 53 ARG CG C 27.623 0.035 1 614 162 53 ARG CD C 42.525 0.117 1 615 162 53 ARG N N 120.270 0.063 1 616 163 54 ILE H H 7.971 0.023 1 617 163 54 ILE HA H 3.272 0.010 1 618 163 54 ILE HB H 1.786 0.011 1 619 163 54 ILE HG12 H 1.283 0.012 1 620 163 54 ILE HG13 H 0.340 0.014 1 621 163 54 ILE HG2 H 0.786 0.008 1 622 163 54 ILE HD1 H -0.399 0.011 1 623 163 54 ILE C C 179.233 0.000 1 624 163 54 ILE CA C 65.686 0.042 1 625 163 54 ILE CB C 38.278 0.047 1 626 163 54 ILE CG1 C 29.515 0.046 1 627 163 54 ILE CG2 C 16.420 0.045 1 628 163 54 ILE CD1 C 14.431 0.042 1 629 163 54 ILE N N 119.856 0.046 1 630 164 55 GLN H H 8.601 0.009 1 631 164 55 GLN HA H 4.266 0.009 1 632 164 55 GLN HB2 H 2.263 0.007 1 633 164 55 GLN HB3 H 2.263 0.007 1 634 164 55 GLN HG2 H 2.603 0.012 2 635 164 55 GLN HG3 H 2.532 0.013 2 636 164 55 GLN HE21 H 7.618 0.003 2 637 164 55 GLN HE22 H 6.632 0.002 2 638 164 55 GLN C C 178.794 0.000 1 639 164 55 GLN CA C 58.115 0.074 1 640 164 55 GLN CB C 29.475 0.042 1 641 164 55 GLN CG C 34.649 0.057 1 642 164 55 GLN N N 121.268 0.044 1 643 164 55 GLN NE2 N 108.784 0.017 1 644 165 56 ASP H H 8.711 0.015 1 645 165 56 ASP HA H 4.428 0.011 1 646 165 56 ASP HB2 H 2.973 0.009 2 647 165 56 ASP HB3 H 2.670 0.013 2 648 165 56 ASP C C 179.896 0.000 1 649 165 56 ASP CA C 57.546 0.106 1 650 165 56 ASP CB C 39.524 0.066 1 651 165 56 ASP N N 122.162 0.055 1 652 166 57 GLU H H 8.566 0.015 1 653 166 57 GLU HA H 3.956 0.008 1 654 166 57 GLU HB2 H 2.082 0.014 2 655 166 57 GLU HB3 H 1.906 0.008 2 656 166 57 GLU HG2 H 2.621 0.011 2 657 166 57 GLU HG3 H 2.171 0.009 2 658 166 57 GLU C C 180.125 0.000 1 659 166 57 GLU CA C 59.288 0.052 1 660 166 57 GLU CB C 29.458 0.053 1 661 166 57 GLU CG C 36.230 0.049 1 662 166 57 GLU N N 121.227 0.083 1 663 167 58 ALA H H 7.929 0.014 1 664 167 58 ALA HA H 4.255 0.006 1 665 167 58 ALA HB H 1.568 0.012 1 666 167 58 ALA C C 180.675 0.000 1 667 167 58 ALA CA C 55.207 0.082 1 668 167 58 ALA CB C 18.141 0.064 1 669 167 58 ALA N N 123.246 0.081 1 670 168 59 ASP H H 8.670 0.009 1 671 168 59 ASP HA H 4.441 0.008 1 672 168 59 ASP HB2 H 2.939 0.007 2 673 168 59 ASP HB3 H 2.769 0.007 2 674 168 59 ASP C C 178.499 0.000 1 675 168 59 ASP CA C 57.433 0.055 1 676 168 59 ASP CB C 40.758 0.048 1 677 168 59 ASP N N 120.476 0.009 1 678 169 60 GLU H H 8.079 0.018 1 679 169 60 GLU HA H 4.041 0.013 1 680 169 60 GLU HB2 H 2.107 0.018 1 681 169 60 GLU HB3 H 2.107 0.018 1 682 169 60 GLU HG2 H 2.302 0.007 2 683 169 60 GLU HG3 H 2.309 0.004 2 684 169 60 GLU C C 178.994 0.000 1 685 169 60 GLU CA C 59.375 0.038 1 686 169 60 GLU CB C 28.864 0.068 1 687 169 60 GLU CG C 35.654 0.042 1 688 169 60 GLU N N 120.325 0.087 1 689 170 61 LEU H H 7.615 0.010 1 690 170 61 LEU HA H 4.131 0.009 1 691 170 61 LEU HB2 H 2.057 0.022 2 692 170 61 LEU HB3 H 1.861 0.021 2 693 170 61 LEU HG H 1.055 0.007 1 694 170 61 LEU HD1 H 1.061 0.012 2 695 170 61 LEU HD2 H 1.061 0.012 2 696 170 61 LEU C C 179.013 0.000 1 697 170 61 LEU CA C 58.045 0.048 1 698 170 61 LEU CB C 41.675 0.049 1 699 170 61 LEU CG C 27.650 0.028 1 700 170 61 LEU CD1 C 25.232 0.059 2 701 170 61 LEU CD2 C 25.232 0.059 2 702 170 61 LEU N N 120.582 0.020 1 703 171 62 THR H H 8.815 0.019 1 704 171 62 THR HA H 4.036 0.014 1 705 171 62 THR HB H 4.506 0.009 1 706 171 62 THR HG2 H 1.214 0.007 1 707 171 62 THR C C 175.899 0.000 1 708 171 62 THR CA C 68.163 0.095 1 709 171 62 THR CB C 68.338 0.049 1 710 171 62 THR CG2 C 22.343 0.020 1 711 171 62 THR N N 118.834 0.049 1 712 172 63 ARG H H 8.249 0.015 1 713 172 63 ARG HA H 3.885 0.007 1 714 172 63 ARG HB2 H 2.019 0.004 2 715 172 63 ARG HB3 H 1.876 0.007 2 716 172 63 ARG HG2 H 1.893 0.009 2 717 172 63 ARG HG3 H 1.597 0.005 2 718 172 63 ARG HD2 H 3.261 0.006 2 719 172 63 ARG HD3 H 3.157 0.005 2 720 172 63 ARG C C 179.660 0.000 1 721 172 63 ARG CA C 60.269 0.069 1 722 172 63 ARG CB C 29.990 0.071 1 723 172 63 ARG CG C 28.483 0.047 1 724 172 63 ARG CD C 43.317 0.091 1 725 172 63 ARG N N 118.894 0.049 1 726 173 64 ARG H H 7.961 0.021 1 727 173 64 ARG HA H 4.030 0.006 1 728 173 64 ARG HB2 H 2.012 0.009 2 729 173 64 ARG HB3 H 1.887 0.006 2 730 173 64 ARG HG2 H 1.893 0.008 2 731 173 64 ARG HG3 H 1.491 0.013 2 732 173 64 ARG HD2 H 3.238 0.005 2 733 173 64 ARG HD3 H 2.968 0.008 2 734 173 64 ARG HE H 7.347 0.002 1 735 173 64 ARG HH11 H 6.577 0.000 2 736 173 64 ARG HH21 H 6.514 0.004 2 737 173 64 ARG C C 179.645 0.000 1 738 173 64 ARG CA C 59.615 0.046 1 739 173 64 ARG CB C 30.566 0.062 1 740 173 64 ARG CG C 26.355 0.046 1 741 173 64 ARG CD C 44.378 0.053 1 742 173 64 ARG N N 120.681 0.041 1 743 173 64 ARG NE N 82.092 0.008 1 744 174 65 PHE H H 8.548 0.015 1 745 174 65 PHE HA H 4.292 0.007 1 746 174 65 PHE HB2 H 3.212 0.016 2 747 174 65 PHE HB3 H 3.002 0.014 2 748 174 65 PHE HD1 H 7.445 0.010 3 749 174 65 PHE HD2 H 7.445 0.010 3 750 174 65 PHE HE1 H 7.156 0.006 3 751 174 65 PHE HE2 H 7.156 0.006 3 752 174 65 PHE HZ H 6.763 0.010 1 753 174 65 PHE C C 178.154 0.000 1 754 174 65 PHE CA C 63.590 0.052 1 755 174 65 PHE CB C 40.383 0.054 1 756 174 65 PHE CD1 C 132.214 0.036 3 757 174 65 PHE CD2 C 132.214 0.036 3 758 174 65 PHE CE1 C 131.035 0.027 3 759 174 65 PHE CE2 C 131.035 0.027 3 760 174 65 PHE CZ C 128.528 0.046 1 761 174 65 PHE N N 118.546 0.039 1 762 175 66 VAL H H 8.770 0.021 1 763 175 66 VAL HA H 3.373 0.006 1 764 175 66 VAL HB H 2.080 0.006 1 765 175 66 VAL HG1 H 0.911 0.011 2 766 175 66 VAL HG2 H 1.043 0.023 2 767 175 66 VAL C C 177.099 0.000 1 768 175 66 VAL CA C 67.334 0.053 1 769 175 66 VAL CB C 31.745 0.084 1 770 175 66 VAL CG1 C 21.562 0.027 2 771 175 66 VAL CG2 C 24.478 0.010 2 772 175 66 VAL N N 118.935 0.051 1 773 176 67 ALA H H 7.967 0.027 1 774 176 67 ALA HA H 4.162 0.004 1 775 176 67 ALA HB H 1.475 0.006 1 776 176 67 ALA C C 181.643 0.000 1 777 176 67 ALA CA C 55.105 0.041 1 778 176 67 ALA CB C 17.765 0.012 1 779 176 67 ALA N N 120.243 0.065 1 780 177 68 LEU H H 7.634 0.013 1 781 177 68 LEU HA H 3.938 0.007 1 782 177 68 LEU HB2 H 2.236 0.010 2 783 177 68 LEU HB3 H 1.757 0.026 2 784 177 68 LEU HG H 1.702 0.009 1 785 177 68 LEU HD1 H 0.753 0.010 2 786 177 68 LEU HD2 H 0.624 0.008 2 787 177 68 LEU C C 178.694 0.000 1 788 177 68 LEU CA C 58.611 0.054 1 789 177 68 LEU CB C 41.513 0.048 1 790 177 68 LEU CG C 26.657 0.104 1 791 177 68 LEU CD1 C 23.398 0.047 1 792 177 68 LEU CD2 C 25.990 0.054 1 793 177 68 LEU N N 121.411 0.037 1 794 178 69 MET H H 7.940 0.015 1 795 178 69 MET HA H 3.564 0.013 1 796 178 69 MET HB2 H 1.857 0.013 2 797 178 69 MET HB3 H 1.763 0.008 2 798 178 69 MET HG2 H 1.907 0.012 2 799 178 69 MET HG3 H 1.007 0.014 2 800 178 69 MET HE H 1.722 0.006 1 801 178 69 MET C C 181.569 0.000 1 802 178 69 MET CA C 59.718 0.045 1 803 178 69 MET CB C 33.450 0.050 1 804 178 69 MET CG C 30.559 0.051 1 805 178 69 MET CE C 15.628 0.025 1 806 178 69 MET N N 118.652 0.041 1 807 179 70 ASP H H 9.022 0.008 1 808 179 70 ASP HA H 4.371 0.005 1 809 179 70 ASP HB2 H 2.689 0.009 2 810 179 70 ASP HB3 H 2.599 0.008 2 811 179 70 ASP C C 177.730 0.000 1 812 179 70 ASP CA C 56.932 0.064 1 813 179 70 ASP CB C 39.826 0.051 1 814 179 70 ASP N N 121.310 0.040 1 815 180 71 ALA H H 7.667 0.015 1 816 180 71 ALA HA H 4.357 0.004 1 817 180 71 ALA HB H 1.587 0.005 1 818 180 71 ALA C C 177.935 0.000 1 819 180 71 ALA CA C 52.276 0.052 1 820 180 71 ALA CB C 19.028 0.072 1 821 180 71 ALA N N 120.199 0.043 1 822 181 72 GLY H H 7.916 0.006 1 823 181 72 GLY HA2 H 3.783 0.005 2 824 181 72 GLY HA3 H 4.085 0.014 2 825 181 72 GLY C C 175.650 0.000 1 826 181 72 GLY CA C 45.480 0.088 1 827 181 72 GLY N N 107.115 0.045 1 828 182 73 GLU H H 7.887 0.008 1 829 182 73 GLU HA H 4.701 0.007 1 830 182 73 GLU HB2 H 2.173 0.009 2 831 182 73 GLU HB3 H 1.799 0.012 2 832 182 73 GLU HG2 H 2.394 0.006 2 833 182 73 GLU HG3 H 2.178 0.009 2 834 182 73 GLU CA C 54.158 0.059 1 835 182 73 GLU CB C 28.461 0.052 1 836 182 73 GLU CG C 34.968 0.047 1 837 182 73 GLU N N 120.055 0.044 1 838 183 74 PRO HA H 4.729 0.011 1 839 183 74 PRO HB2 H 2.455 0.010 2 840 183 74 PRO HB3 H 2.231 0.010 2 841 183 74 PRO HG2 H 2.138 0.017 2 842 183 74 PRO HG3 H 2.096 0.009 2 843 183 74 PRO HD2 H 4.094 0.008 2 844 183 74 PRO HD3 H 3.925 0.010 2 845 183 74 PRO C C 177.156 0.000 1 846 183 74 PRO CA C 62.595 0.048 1 847 183 74 PRO CB C 33.002 0.041 1 848 183 74 PRO CG C 27.641 0.008 1 849 183 74 PRO CD C 50.779 0.031 1 850 184 75 ALA H H 9.082 0.054 1 851 184 75 ALA HA H 3.372 0.009 1 852 184 75 ALA HB H 0.890 0.011 1 853 184 75 ALA C C 173.383 0.000 1 854 184 75 ALA CA C 54.234 0.079 1 855 184 75 ALA CB C 19.100 0.035 1 856 184 75 ALA N N 124.966 0.109 1 857 185 76 ASP H H 7.364 0.007 1 858 185 76 ASP HA H 4.474 0.005 1 859 185 76 ASP HB2 H 2.984 0.006 2 860 185 76 ASP HB3 H 2.255 0.012 2 861 185 76 ASP C C 176.790 0.000 1 862 185 76 ASP CA C 50.914 0.042 1 863 185 76 ASP CB C 39.354 0.045 1 864 185 76 ASP N N 107.028 0.021 1 865 186 77 SER H H 7.676 0.018 1 866 186 77 SER HA H 4.328 0.007 1 867 186 77 SER HB2 H 4.312 0.005 2 868 186 77 SER HB3 H 4.091 0.005 2 869 186 77 SER C C 174.699 0.000 1 870 186 77 SER CA C 57.769 0.059 1 871 186 77 SER CB C 65.781 0.074 1 872 186 77 SER N N 113.421 0.033 1 873 187 78 GLU H H 9.064 0.007 1 874 187 78 GLU HA H 3.698 0.009 1 875 187 78 GLU HB2 H 1.987 0.007 1 876 187 78 GLU HB3 H 1.987 0.007 1 877 187 78 GLU HG2 H 2.269 0.009 1 878 187 78 GLU HG3 H 2.269 0.009 1 879 187 78 GLU C C 178.242 0.000 1 880 187 78 GLU CA C 60.525 0.072 1 881 187 78 GLU CB C 29.271 0.073 1 882 187 78 GLU CG C 35.999 0.033 1 883 187 78 GLU N N 121.832 0.065 1 884 188 79 GLY H H 8.688 0.005 1 885 188 79 GLY HA2 H 3.676 0.005 2 886 188 79 GLY HA3 H 3.787 0.011 2 887 188 79 GLY C C 176.865 0.000 1 888 188 79 GLY CA C 47.142 0.105 1 889 188 79 GLY N N 103.385 0.055 1 890 189 80 ALA H H 7.716 0.017 1 891 189 80 ALA HA H 4.040 0.017 1 892 189 80 ALA HB H 1.520 0.008 1 893 189 80 ALA C C 179.646 0.000 1 894 189 80 ALA CA C 55.511 0.026 1 895 189 80 ALA CB C 18.211 0.066 1 896 189 80 ALA N N 125.710 0.031 1 897 190 81 MET H H 8.569 0.018 1 898 190 81 MET HA H 4.060 0.011 1 899 190 81 MET HB2 H 2.286 0.008 2 900 190 81 MET HB3 H 1.857 0.009 2 901 190 81 MET HG2 H 2.985 0.015 2 902 190 81 MET HG3 H 2.099 0.008 2 903 190 81 MET HE H 1.854 0.001 1 904 190 81 MET C C 178.705 0.000 1 905 190 81 MET CA C 60.473 0.046 1 906 190 81 MET CB C 33.599 0.072 1 907 190 81 MET CG C 31.999 0.038 1 908 190 81 MET CE C 15.696 0.007 1 909 190 81 MET N N 117.503 0.012 1 910 191 82 ASP H H 8.820 0.011 1 911 191 82 ASP HA H 4.276 0.007 1 912 191 82 ASP HB2 H 2.746 0.008 2 913 191 82 ASP HB3 H 2.646 0.009 2 914 191 82 ASP C C 178.528 0.000 1 915 191 82 ASP CA C 57.152 0.044 1 916 191 82 ASP CB C 39.009 0.048 1 917 191 82 ASP N N 119.826 0.050 1 918 192 83 ALA H H 7.544 0.010 1 919 192 83 ALA HA H 3.905 0.005 1 920 192 83 ALA HB H 0.586 0.009 1 921 192 83 ALA C C 179.032 0.000 1 922 192 83 ALA CA C 55.448 0.084 1 923 192 83 ALA CB C 15.703 0.075 1 924 192 83 ALA N N 123.880 0.026 1 925 193 84 ALA H H 8.435 0.013 1 926 193 84 ALA HA H 4.358 0.007 1 927 193 84 ALA HB H 1.721 0.008 1 928 193 84 ALA C C 179.427 0.000 1 929 193 84 ALA CA C 55.521 0.039 1 930 193 84 ALA CB C 18.361 0.051 1 931 193 84 ALA N N 120.855 0.031 1 932 194 85 GLU H H 8.778 0.014 1 933 194 85 GLU HA H 4.375 0.013 1 934 194 85 GLU HB2 H 2.230 0.023 1 935 194 85 GLU HB3 H 2.230 0.023 1 936 194 85 GLU HG2 H 2.405 0.031 2 937 194 85 GLU HG3 H 2.193 0.000 2 938 194 85 GLU C C 178.565 0.000 1 939 194 85 GLU CA C 58.780 0.097 1 940 194 85 GLU CB C 27.301 0.000 1 941 194 85 GLU CG C 34.430 0.000 1 942 194 85 GLU N N 122.123 0.061 1 943 195 86 ASP H H 8.213 0.006 1 944 195 86 ASP HA H 4.408 0.011 1 945 195 86 ASP HB2 H 2.837 0.006 2 946 195 86 ASP HB3 H 2.630 0.014 2 947 195 86 ASP C C 179.882 0.000 1 948 195 86 ASP CA C 57.421 0.052 1 949 195 86 ASP CB C 39.518 0.006 1 950 195 86 ASP N N 121.253 0.043 1 951 196 87 HIS H H 8.857 0.011 1 952 196 87 HIS HA H 4.172 0.014 1 953 196 87 HIS HB2 H 4.202 0.012 2 954 196 87 HIS HB3 H 3.389 0.022 2 955 196 87 HIS HD2 H 7.167 0.010 1 956 196 87 HIS HE1 H 8.267 0.015 1 957 196 87 HIS C C 177.779 0.000 1 958 196 87 HIS CA C 61.442 0.034 1 959 196 87 HIS CB C 31.474 0.042 1 960 196 87 HIS CD2 C 117.289 0.050 1 961 196 87 HIS CE1 C 139.346 0.039 1 962 196 87 HIS N N 124.862 0.038 1 963 197 88 ARG H H 8.371 0.008 1 964 197 88 ARG HA H 3.001 0.008 1 965 197 88 ARG HB2 H 1.820 0.003 1 966 197 88 ARG HB3 H 1.820 0.003 1 967 197 88 ARG HG2 H 0.484 0.008 2 968 197 88 ARG HG3 H 1.098 0.024 2 969 197 88 ARG HD3 H 2.270 0.003 2 970 197 88 ARG C C 178.632 0.000 1 971 197 88 ARG CA C 60.121 0.058 1 972 197 88 ARG CB C 30.529 0.025 1 973 197 88 ARG N N 123.019 0.047 1 974 198 89 GLN H H 8.283 0.013 1 975 198 89 GLN HA H 3.780 0.016 1 976 198 89 GLN HB2 H 2.069 0.008 2 977 198 89 GLN HB3 H 1.963 0.008 2 978 198 89 GLN HG2 H 2.616 0.007 2 979 198 89 GLN HG3 H 2.285 0.004 2 980 198 89 GLN C C 179.002 0.000 1 981 198 89 GLN CA C 58.513 0.079 1 982 198 89 GLN CB C 27.753 0.077 1 983 198 89 GLN CG C 33.855 0.044 1 984 198 89 GLN N N 114.857 0.047 1 985 199 90 GLY H H 8.177 0.014 1 986 199 90 GLY HA2 H 3.694 0.095 1 987 199 90 GLY HA3 H 3.694 0.095 1 988 199 90 GLY C C 175.335 0.000 1 989 199 90 GLY CA C 46.966 0.061 1 990 199 90 GLY N N 109.227 0.150 1 991 200 91 ILE H H 7.474 0.007 1 992 200 91 ILE HA H 3.493 0.010 1 993 200 91 ILE HB H 1.812 0.009 1 994 200 91 ILE HG12 H 1.359 0.013 1 995 200 91 ILE HG13 H 0.985 0.018 1 996 200 91 ILE HG2 H 0.311 0.019 1 997 200 91 ILE HD1 H 0.711 0.007 1 998 200 91 ILE C C 178.329 0.000 1 999 200 91 ILE CA C 64.940 0.040 1 1000 200 91 ILE CB C 36.330 0.003 1 1001 200 91 ILE CG1 C 28.105 0.044 1 1002 200 91 ILE CG2 C 16.987 0.070 1 1003 200 91 ILE CD1 C 11.932 0.050 1 1004 200 91 ILE N N 123.036 0.037 1 1005 201 92 ALA H H 7.739 0.010 1 1006 201 92 ALA HA H 4.501 0.008 1 1007 201 92 ALA HB H 1.248 0.005 1 1008 201 92 ALA C C 179.480 0.000 1 1009 201 92 ALA CA C 53.082 0.020 1 1010 201 92 ALA CB C 18.054 0.062 1 1011 201 92 ALA N N 121.122 0.064 1 1012 202 93 ARG H H 7.968 0.010 1 1013 202 93 ARG HA H 3.853 0.012 1 1014 202 93 ARG HB2 H 1.725 0.012 2 1015 202 93 ARG HB3 H 1.599 0.017 2 1016 202 93 ARG HG2 H 1.493 0.021 2 1017 202 93 ARG HG3 H 1.366 0.016 2 1018 202 93 ARG HD2 H 3.156 0.007 1 1019 202 93 ARG HD3 H 3.156 0.007 1 1020 202 93 ARG HE H 7.036 0.002 1 1021 202 93 ARG HH11 H 6.840 0.000 2 1022 202 93 ARG HH21 H 6.546 0.013 2 1023 202 93 ARG C C 177.874 0.000 1 1024 202 93 ARG CA C 58.391 0.037 1 1025 202 93 ARG CB C 31.163 0.087 1 1026 202 93 ARG CG C 27.681 0.000 1 1027 202 93 ARG CD C 43.436 0.044 1 1028 202 93 ARG N N 115.981 0.090 1 1029 202 93 ARG NE N 83.489 0.009 1 1030 203 94 ASN H H 7.591 0.012 1 1031 203 94 ASN HA H 4.362 0.011 1 1032 203 94 ASN HB2 H 2.227 0.015 2 1033 203 94 ASN HB3 H 1.555 0.013 2 1034 203 94 ASN HD21 H 7.535 0.006 2 1035 203 94 ASN HD22 H 7.179 0.005 2 1036 203 94 ASN C C 175.317 0.000 1 1037 203 94 ASN CA C 53.644 0.049 1 1038 203 94 ASN CB C 40.307 0.062 1 1039 203 94 ASN N N 111.860 0.059 1 1040 203 94 ASN ND2 N 116.399 0.019 1 1041 204 95 HIS H H 8.389 0.008 1 1042 204 95 HIS HA H 4.670 0.013 1 1043 204 95 HIS HB2 H 2.648 0.011 2 1044 204 95 HIS HB3 H 2.371 0.012 2 1045 204 95 HIS HE1 H 8.384 0.000 1 1046 204 95 HIS C C 172.483 0.000 1 1047 204 95 HIS CA C 59.079 0.065 1 1048 204 95 HIS CB C 33.877 0.059 1 1049 204 95 HIS CE1 C 136.786 0.000 1 1050 204 95 HIS N N 118.469 0.076 1 1051 205 96 TYR H H 7.240 0.006 1 1052 205 96 TYR HA H 4.363 0.021 1 1053 205 96 TYR HB2 H 3.566 0.039 2 1054 205 96 TYR HB3 H 2.997 0.010 2 1055 205 96 TYR HD1 H 6.703 0.018 3 1056 205 96 TYR HD2 H 6.703 0.018 3 1057 205 96 TYR HE1 H 6.100 0.007 3 1058 205 96 TYR HE2 H 6.100 0.007 3 1059 205 96 TYR C C 173.387 0.000 1 1060 205 96 TYR CA C 56.400 0.013 1 1061 205 96 TYR CB C 39.523 0.077 1 1062 205 96 TYR CD1 C 134.903 0.061 3 1063 205 96 TYR CD2 C 134.903 0.061 3 1064 205 96 TYR CE1 C 116.199 0.056 3 1065 205 96 TYR CE2 C 116.199 0.056 3 1066 205 96 TYR N N 111.831 0.062 1 1067 206 97 ASP H H 8.304 0.006 1 1068 206 97 ASP HA H 4.033 0.007 1 1069 206 97 ASP HB2 H 2.654 0.006 2 1070 206 97 ASP HB3 H 2.543 0.011 2 1071 206 97 ASP C C 175.864 0.000 1 1072 206 97 ASP CA C 56.391 0.072 1 1073 206 97 ASP CB C 40.166 0.042 1 1074 206 97 ASP N N 117.047 0.060 1 1075 207 98 CYS H H 7.581 0.013 1 1076 207 98 CYS HA H 4.694 0.002 1 1077 207 98 CYS HB2 H 2.748 0.008 2 1078 207 98 CYS HB3 H 2.198 0.009 2 1079 207 98 CYS C C 172.708 0.000 1 1080 207 98 CYS CA C 57.910 0.029 1 1081 207 98 CYS CB C 26.861 0.097 1 1082 207 98 CYS N N 125.983 0.092 1 1083 208 99 GLY H H 8.359 0.010 1 1084 208 99 GLY HA2 H 3.877 0.009 2 1085 208 99 GLY HA3 H 3.941 0.008 2 1086 208 99 GLY C C 173.509 0.000 1 1087 208 99 GLY CA C 44.579 0.043 1 1088 208 99 GLY N N 113.288 0.083 1 1089 209 100 TYR H H 8.283 0.010 1 1090 209 100 TYR HA H 3.965 0.013 1 1091 209 100 TYR HB2 H 3.066 0.008 2 1092 209 100 TYR HB3 H 2.797 0.008 2 1093 209 100 TYR HD1 H 7.319 0.006 3 1094 209 100 TYR HD2 H 7.319 0.006 3 1095 209 100 TYR HE1 H 6.624 0.004 3 1096 209 100 TYR HE2 H 6.624 0.004 3 1097 209 100 TYR C C 177.981 0.000 1 1098 209 100 TYR CA C 64.964 0.065 1 1099 209 100 TYR CB C 38.046 0.035 1 1100 209 100 TYR CD1 C 132.734 0.045 3 1101 209 100 TYR CD2 C 132.734 0.045 3 1102 209 100 TYR CE1 C 118.146 0.030 3 1103 209 100 TYR CE2 C 118.146 0.030 3 1104 209 100 TYR N N 116.731 0.105 1 1105 210 101 GLU H H 8.870 0.008 1 1106 210 101 GLU HA H 4.089 0.024 1 1107 210 101 GLU HB2 H 2.066 0.010 2 1108 210 101 GLU HB3 H 1.975 0.029 2 1109 210 101 GLU HG2 H 2.279 0.003 1 1110 210 101 GLU HG3 H 2.279 0.003 1 1111 210 101 GLU C C 178.511 0.000 1 1112 210 101 GLU CA C 60.166 0.105 1 1113 210 101 GLU CB C 28.747 0.078 1 1114 210 101 GLU CG C 36.546 0.022 1 1115 210 101 GLU N N 119.927 0.085 1 1116 211 102 MET H H 8.047 0.028 1 1117 211 102 MET HA H 3.914 0.000 1 1118 211 102 MET HB3 H 1.919 0.000 2 1119 211 102 MET CA C 57.257 0.038 1 1120 211 102 MET CB C 31.938 0.024 1 1121 211 102 MET CG C 33.881 0.000 1 1122 211 102 MET N N 120.242 0.161 1 1123 212 103 HIS H H 8.647 0.020 1 1124 212 103 HIS HA H 3.977 0.015 1 1125 212 103 HIS HB2 H 3.192 0.014 2 1126 212 103 HIS HB3 H 2.935 0.013 2 1127 212 103 HIS HD2 H 6.759 0.008 1 1128 212 103 HIS HE1 H 8.350 0.012 1 1129 212 103 HIS HE2 H 11.623 0.005 1 1130 212 103 HIS C C 178.034 0.000 1 1131 212 103 HIS CA C 59.099 0.027 1 1132 212 103 HIS CB C 33.381 0.050 1 1133 212 103 HIS CD2 C 114.830 0.043 1 1134 212 103 HIS CE1 C 140.314 0.024 1 1135 212 103 HIS N N 120.018 0.096 1 1136 212 103 HIS NE2 N 187.999 0.027 1 1137 213 104 THR H H 8.140 0.012 1 1138 213 104 THR HA H 3.775 0.012 1 1139 213 104 THR HB H 4.223 0.020 1 1140 213 104 THR HG2 H 1.292 0.006 1 1141 213 104 THR C C 176.569 0.000 1 1142 213 104 THR CA C 65.841 0.065 1 1143 213 104 THR CB C 68.584 0.081 1 1144 213 104 THR CG2 C 22.227 0.059 1 1145 213 104 THR N N 107.780 0.030 1 1146 214 105 CYS H H 7.337 0.007 1 1147 214 105 CYS HA H 4.039 0.010 1 1148 214 105 CYS HB2 H 3.099 0.007 2 1149 214 105 CYS HB3 H 2.719 0.012 2 1150 214 105 CYS CA C 63.078 0.031 1 1151 214 105 CYS N N 120.727 0.032 1 1152 215 106 LEU H H 7.696 0.004 1 1153 215 106 LEU HA H 3.406 0.028 1 1154 215 106 LEU HB2 H 1.835 0.011 2 1155 215 106 LEU HB3 H 1.485 0.016 2 1156 215 106 LEU HG H 1.458 0.010 1 1157 215 106 LEU HD1 H 0.936 0.018 2 1158 215 106 LEU HD2 H -0.033 0.015 2 1159 215 106 LEU C C 176.549 0.000 1 1160 215 106 LEU CA C 57.581 0.090 1 1161 215 106 LEU CB C 40.459 0.023 1 1162 215 106 LEU CG C 26.108 0.037 1 1163 215 106 LEU CD1 C 25.730 0.063 1 1164 215 106 LEU CD2 C 20.262 0.049 1 1165 215 106 LEU N N 121.760 0.016 1 1166 216 107 GLY H H 7.849 0.029 1 1167 216 107 GLY HA2 H 2.819 0.023 2 1168 216 107 GLY HA3 H 3.099 0.014 2 1169 216 107 GLY C C 174.717 0.000 1 1170 216 107 GLY CA C 47.445 0.066 1 1171 216 107 GLY N N 101.717 0.104 1 1172 217 108 GLU H H 7.572 0.005 1 1173 217 108 GLU HA H 4.021 0.011 1 1174 217 108 GLU HB2 H 1.851 0.035 1 1175 217 108 GLU HB3 H 1.851 0.035 1 1176 217 108 GLU HG2 H 2.283 0.009 1 1177 217 108 GLU HG3 H 2.283 0.009 1 1178 217 108 GLU C C 179.892 0.000 1 1179 217 108 GLU CA C 58.378 0.075 1 1180 217 108 GLU CB C 28.933 0.077 1 1181 217 108 GLU CG C 34.835 0.074 1 1182 217 108 GLU N N 115.126 0.057 1 1183 218 109 MET H H 7.495 0.013 1 1184 218 109 MET HA H 3.993 0.007 1 1185 218 109 MET HB2 H 1.873 0.017 2 1186 218 109 MET HB3 H 2.282 0.000 2 1187 218 109 MET HG2 H 2.289 0.012 2 1188 218 109 MET HG3 H 1.633 0.007 2 1189 218 109 MET HE H 1.921 0.014 1 1190 218 109 MET C C 177.036 0.000 1 1191 218 109 MET CA C 58.596 0.083 1 1192 218 109 MET CB C 32.582 0.024 1 1193 218 109 MET CG C 30.617 0.028 1 1194 218 109 MET N N 123.032 0.174 1 1195 219 110 TYR H H 7.521 0.020 1 1196 219 110 TYR HA H 4.174 0.023 1 1197 219 110 TYR HB2 H 3.175 0.026 2 1198 219 110 TYR HB3 H 2.933 0.017 2 1199 219 110 TYR HD1 H 6.329 0.012 3 1200 219 110 TYR HD2 H 6.329 0.012 3 1201 219 110 TYR HE1 H 6.125 0.008 3 1202 219 110 TYR HE2 H 6.125 0.008 3 1203 219 110 TYR C C 176.350 0.000 1 1204 219 110 TYR CA C 56.530 0.060 1 1205 219 110 TYR CB C 35.854 0.058 1 1206 219 110 TYR CD1 C 130.857 0.107 3 1207 219 110 TYR CD2 C 130.857 0.107 3 1208 219 110 TYR CE1 C 116.995 0.056 3 1209 219 110 TYR CE2 C 116.995 0.056 3 1210 219 110 TYR N N 115.483 0.067 1 1211 220 111 VAL H H 6.817 0.008 1 1212 220 111 VAL HA H 4.022 0.012 1 1213 220 111 VAL HB H 2.050 0.016 1 1214 220 111 VAL HG1 H 0.839 0.009 2 1215 220 111 VAL HG2 H 0.792 0.009 2 1216 220 111 VAL C C 176.266 0.000 1 1217 220 111 VAL CA C 62.095 0.069 1 1218 220 111 VAL CB C 32.980 0.057 1 1219 220 111 VAL CG1 C 21.178 0.069 2 1220 220 111 VAL CG2 C 20.338 0.038 2 1221 220 111 VAL N N 109.054 0.163 1 1222 221 112 SER H H 8.278 0.024 1 1223 221 112 SER HA H 4.368 0.011 1 1224 221 112 SER HB2 H 3.898 0.009 2 1225 221 112 SER HB3 H 3.773 0.012 2 1226 221 112 SER C C 174.071 0.000 1 1227 221 112 SER CA C 59.950 0.087 1 1228 221 112 SER CB C 63.608 0.084 1 1229 221 112 SER N N 115.276 0.050 1 1230 222 113 ASP H H 8.238 0.008 1 1231 222 113 ASP HA H 4.962 0.007 1 1232 222 113 ASP HB2 H 3.523 0.011 2 1233 222 113 ASP HB3 H 2.523 0.006 2 1234 222 113 ASP C C 176.246 0.000 1 1235 222 113 ASP CA C 52.489 0.083 1 1236 222 113 ASP CB C 41.604 0.080 1 1237 222 113 ASP N N 122.686 0.067 1 1238 223 114 GLU H H 8.932 0.015 1 1239 223 114 GLU HA H 4.306 0.013 1 1240 223 114 GLU HB2 H 2.154 0.008 1 1241 223 114 GLU HB3 H 2.154 0.008 1 1242 223 114 GLU HG2 H 2.422 0.012 2 1243 223 114 GLU HG3 H 2.347 0.011 2 1244 223 114 GLU C C 177.201 0.000 1 1245 223 114 GLU CA C 58.566 0.069 1 1246 223 114 GLU CB C 29.326 0.039 1 1247 223 114 GLU CG C 35.739 0.058 1 1248 223 114 GLU N N 124.836 0.031 1 1249 224 115 ARG H H 8.429 0.004 1 1250 224 115 ARG HA H 4.102 0.007 1 1251 224 115 ARG HB2 H 2.010 0.009 2 1252 224 115 ARG HB3 H 1.815 0.013 2 1253 224 115 ARG HG2 H 1.999 0.010 2 1254 224 115 ARG HG3 H 1.918 0.016 2 1255 224 115 ARG HD2 H 3.576 0.006 2 1256 224 115 ARG HD3 H 3.274 0.006 2 1257 224 115 ARG HE H 8.180 0.009 1 1258 224 115 ARG C C 181.161 0.000 1 1259 224 115 ARG CA C 58.642 0.065 1 1260 224 115 ARG CB C 30.996 0.088 1 1261 224 115 ARG CG C 25.373 0.060 1 1262 224 115 ARG CD C 43.607 0.021 1 1263 224 115 ARG N N 117.537 0.059 1 1264 224 115 ARG NE N 81.111 0.018 1 1265 225 116 PHE H H 7.830 0.013 1 1266 225 116 PHE HA H 4.149 0.018 1 1267 225 116 PHE HB2 H 3.584 0.026 2 1268 225 116 PHE HB3 H 2.518 0.016 2 1269 225 116 PHE HD1 H 6.301 0.017 3 1270 225 116 PHE HD2 H 6.301 0.017 3 1271 225 116 PHE HE1 H 6.509 0.011 3 1272 225 116 PHE HE2 H 6.509 0.011 3 1273 225 116 PHE C C 177.880 0.000 1 1274 225 116 PHE CA C 60.916 0.089 1 1275 225 116 PHE CB C 39.728 0.029 1 1276 225 116 PHE CD1 C 130.471 0.060 3 1277 225 116 PHE CD2 C 130.471 0.060 3 1278 225 116 PHE CE1 C 130.408 0.034 3 1279 225 116 PHE CE2 C 130.408 0.034 3 1280 225 116 PHE N N 116.733 0.052 1 1281 226 117 THR H H 8.182 0.038 1 1282 226 117 THR HA H 3.637 0.012 1 1283 226 117 THR HB H 3.952 0.009 1 1284 226 117 THR HG2 H 1.250 0.008 1 1285 226 117 THR C C 176.142 0.000 1 1286 226 117 THR CA C 67.025 0.093 1 1287 226 117 THR CB C 68.865 0.081 1 1288 226 117 THR CG2 C 23.458 0.041 1 1289 226 117 THR N N 116.162 0.149 1 1290 227 118 ARG H H 8.388 0.009 1 1291 227 118 ARG HA H 3.984 0.006 1 1292 227 118 ARG HB2 H 1.923 0.009 2 1293 227 118 ARG HB3 H 1.795 0.008 2 1294 227 118 ARG HG2 H 1.791 0.008 2 1295 227 118 ARG HG3 H 1.685 0.012 2 1296 227 118 ARG HD2 H 3.210 0.012 1 1297 227 118 ARG HD3 H 3.210 0.012 1 1298 227 118 ARG HE H 7.324 0.001 1 1299 227 118 ARG C C 178.758 0.000 1 1300 227 118 ARG CA C 59.109 0.037 1 1301 227 118 ARG CB C 30.331 0.072 1 1302 227 118 ARG CG C 27.516 0.030 1 1303 227 118 ARG CD C 43.539 0.098 1 1304 227 118 ARG N N 115.469 0.030 1 1305 227 118 ARG NE N 84.683 0.011 1 1306 228 119 ASN H H 6.883 0.008 1 1307 228 119 ASN HA H 4.637 0.013 1 1308 228 119 ASN HB2 H 3.124 0.007 2 1309 228 119 ASN HB3 H 2.995 0.010 2 1310 228 119 ASN HD21 H 7.808 0.004 2 1311 228 119 ASN HD22 H 6.935 0.007 2 1312 228 119 ASN C C 177.791 0.039 1 1313 228 119 ASN CA C 55.214 0.075 1 1314 228 119 ASN CB C 38.118 0.063 1 1315 228 119 ASN N N 116.518 0.038 1 1316 228 119 ASN ND2 N 110.599 0.018 1 1317 229 120 ILE H H 8.636 0.011 1 1318 229 120 ILE HA H 3.824 0.007 1 1319 229 120 ILE HB H 1.669 0.011 1 1320 229 120 ILE HG12 H 1.878 0.013 1 1321 229 120 ILE HG13 H 0.927 0.010 1 1322 229 120 ILE HG2 H 0.812 0.009 1 1323 229 120 ILE HD1 H 0.256 0.009 1 1324 229 120 ILE C C 178.564 0.000 1 1325 229 120 ILE CA C 65.206 0.046 1 1326 229 120 ILE CB C 39.514 0.050 1 1327 229 120 ILE CG1 C 29.113 0.022 1 1328 229 120 ILE CG2 C 17.131 0.038 1 1329 229 120 ILE CD1 C 13.788 0.098 1 1330 229 120 ILE N N 122.529 0.042 1 1331 230 121 ASP H H 8.866 0.010 1 1332 230 121 ASP HA H 4.686 0.007 1 1333 230 121 ASP HB2 H 2.964 0.008 2 1334 230 121 ASP HB3 H 2.683 0.011 2 1335 230 121 ASP C C 177.491 0.000 1 1336 230 121 ASP CA C 55.594 0.074 1 1337 230 121 ASP CB C 38.864 0.066 1 1338 230 121 ASP N N 118.458 0.059 1 1339 231 122 ALA H H 7.074 0.010 1 1340 231 122 ALA HA H 4.053 0.009 1 1341 231 122 ALA HB H 1.497 0.008 1 1342 231 122 ALA C C 179.554 0.000 1 1343 231 122 ALA CA C 54.925 0.068 1 1344 231 122 ALA CB C 18.199 0.047 1 1345 231 122 ALA N N 123.132 0.071 1 1346 232 123 ALA H H 7.505 0.005 1 1347 232 123 ALA HA H 4.203 0.005 1 1348 232 123 ALA HB H 1.381 0.005 1 1349 232 123 ALA C C 178.208 0.000 1 1350 232 123 ALA CA C 53.686 0.066 1 1351 232 123 ALA CB C 19.446 0.075 1 1352 232 123 ALA N N 116.232 0.031 1 1353 233 124 LYS H H 6.678 0.006 1 1354 233 124 LYS HA H 4.464 0.009 1 1355 233 124 LYS HB2 H 2.170 0.007 2 1356 233 124 LYS HB3 H 1.567 0.015 2 1357 233 124 LYS HG2 H 1.433 0.011 2 1358 233 124 LYS HG3 H 1.361 0.008 2 1359 233 124 LYS HD2 H 1.769 0.008 1 1360 233 124 LYS HD3 H 1.769 0.008 1 1361 233 124 LYS HE2 H 2.938 0.007 2 1362 233 124 LYS HE3 H 2.898 0.013 2 1363 233 124 LYS CA C 54.363 0.049 1 1364 233 124 LYS CB C 34.836 0.032 1 1365 233 124 LYS CG C 23.764 0.016 1 1366 233 124 LYS CD C 29.637 0.046 1 1367 233 124 LYS CE C 42.107 0.062 1 1368 233 124 LYS N N 116.503 0.037 1 1369 234 125 PRO HA H 4.277 0.007 1 1370 234 125 PRO HB2 H 2.344 0.007 2 1371 234 125 PRO HB3 H 1.869 0.007 2 1372 234 125 PRO HG2 H 2.113 0.010 2 1373 234 125 PRO HG3 H 2.019 0.009 2 1374 234 125 PRO HD2 H 3.895 0.007 2 1375 234 125 PRO HD3 H 3.598 0.007 2 1376 234 125 PRO C C 177.398 0.000 1 1377 234 125 PRO CA C 64.067 0.049 1 1378 234 125 PRO CB C 31.749 0.060 1 1379 234 125 PRO CG C 27.840 0.053 1 1380 234 125 PRO CD C 51.098 0.064 1 1381 235 126 GLY H H 8.705 0.005 1 1382 235 126 GLY HA2 H 3.942 0.007 2 1383 235 126 GLY HA3 H 4.205 0.004 2 1384 235 126 GLY C C 174.848 0.000 1 1385 235 126 GLY CA C 45.098 0.080 1 1386 235 126 GLY N N 112.543 0.041 1 1387 236 127 LEU H H 7.919 0.014 1 1388 236 127 LEU HA H 4.270 0.008 1 1389 236 127 LEU HB2 H 2.043 0.009 2 1390 236 127 LEU HB3 H 1.412 0.011 2 1391 236 127 LEU HG H 1.259 0.011 1 1392 236 127 LEU HD1 H 0.908 0.011 2 1393 236 127 LEU HD2 H 0.954 0.007 2 1394 236 127 LEU C C 177.242 0.000 1 1395 236 127 LEU CA C 57.890 0.048 1 1396 236 127 LEU CB C 41.658 0.034 1 1397 236 127 LEU CG C 27.402 0.101 1 1398 236 127 LEU CD1 C 24.787 0.029 1 1399 236 127 LEU CD2 C 27.564 0.021 1 1400 236 127 LEU N N 126.659 0.014 1 1401 237 128 ALA H H 10.901 0.008 1 1402 237 128 ALA HA H 3.745 0.011 1 1403 237 128 ALA HB H 1.359 0.013 1 1404 237 128 ALA C C 179.077 0.000 1 1405 237 128 ALA CA C 56.464 0.067 1 1406 237 128 ALA CB C 17.932 0.077 1 1407 237 128 ALA N N 126.005 0.029 1 1408 238 129 ALA H H 8.168 0.008 1 1409 238 129 ALA HA H 3.764 0.010 1 1410 238 129 ALA HB H 1.342 0.005 1 1411 238 129 ALA C C 178.967 0.000 1 1412 238 129 ALA CA C 54.549 0.034 1 1413 238 129 ALA CB C 17.675 0.077 1 1414 238 129 ALA N N 118.189 0.040 1 1415 239 130 TYR H H 7.940 0.011 1 1416 239 130 TYR HA H 4.073 0.010 1 1417 239 130 TYR HB2 H 3.251 0.010 2 1418 239 130 TYR HB3 H 3.024 0.011 2 1419 239 130 TYR HD1 H 7.443 0.005 3 1420 239 130 TYR HD2 H 7.443 0.005 3 1421 239 130 TYR HE1 H 6.851 0.007 3 1422 239 130 TYR HE2 H 6.851 0.007 3 1423 239 130 TYR C C 177.802 0.000 1 1424 239 130 TYR CA C 62.144 0.054 1 1425 239 130 TYR CB C 39.874 0.057 1 1426 239 130 TYR CD1 C 132.167 0.051 3 1427 239 130 TYR CD2 C 132.167 0.051 3 1428 239 130 TYR CE1 C 116.766 0.025 3 1429 239 130 TYR CE2 C 116.766 0.025 3 1430 239 130 TYR N N 121.259 0.075 1 1431 240 131 MET H H 9.169 0.007 1 1432 240 131 MET HA H 3.300 0.022 1 1433 240 131 MET HB2 H 2.026 0.010 2 1434 240 131 MET HB3 H 1.495 0.015 2 1435 240 131 MET HG2 H 2.205 0.008 1 1436 240 131 MET HG3 H 2.205 0.008 1 1437 240 131 MET HE H 1.522 0.006 1 1438 240 131 MET C C 177.926 0.000 1 1439 240 131 MET CA C 60.325 0.040 1 1440 240 131 MET CB C 33.236 0.115 1 1441 240 131 MET CG C 31.473 0.058 1 1442 240 131 MET CE C 15.529 0.099 1 1443 240 131 MET N N 116.383 0.080 1 1444 241 132 ARG H H 8.479 0.011 1 1445 241 132 ARG HA H 3.397 0.015 1 1446 241 132 ARG HB2 H 2.010 0.006 2 1447 241 132 ARG HB3 H 1.888 0.010 2 1448 241 132 ARG HG2 H 1.378 0.020 2 1449 241 132 ARG HG3 H 1.114 0.017 2 1450 241 132 ARG HD2 H 3.025 0.011 1 1451 241 132 ARG HD3 H 3.025 0.011 1 1452 241 132 ARG HH21 H 7.278 0.000 2 1453 241 132 ARG C C 178.188 0.000 1 1454 241 132 ARG CA C 60.728 0.060 1 1455 241 132 ARG CB C 28.104 0.084 1 1456 241 132 ARG CD C 42.529 0.063 1 1457 241 132 ARG N N 118.201 0.039 1 1458 242 133 ASP H H 8.016 0.005 1 1459 242 133 ASP HA H 4.165 0.010 1 1460 242 133 ASP HB2 H 2.588 0.023 2 1461 242 133 ASP HB3 H 2.253 0.005 2 1462 242 133 ASP C C 178.707 0.000 1 1463 242 133 ASP CA C 57.489 0.045 1 1464 242 133 ASP CB C 39.827 0.048 1 1465 242 133 ASP N N 119.314 0.023 1 1466 243 134 ALA H H 8.620 0.014 1 1467 243 134 ALA HA H 4.399 0.011 1 1468 243 134 ALA HB H 1.443 0.010 1 1469 243 134 ALA C C 179.891 0.000 1 1470 243 134 ALA CA C 54.946 0.014 1 1471 243 134 ALA CB C 19.100 0.038 1 1472 243 134 ALA N N 127.195 0.011 1 1473 244 135 ILE H H 8.871 0.012 1 1474 244 135 ILE HA H 3.540 0.006 1 1475 244 135 ILE HB H 1.839 0.012 1 1476 244 135 ILE HG12 H 0.597 0.012 1 1477 244 135 ILE HG13 H 0.852 0.022 1 1478 244 135 ILE HG2 H 0.257 0.006 1 1479 244 135 ILE HD1 H 0.251 0.009 1 1480 244 135 ILE C C 179.591 0.000 1 1481 244 135 ILE CA C 65.737 0.045 1 1482 244 135 ILE CB C 37.579 0.040 1 1483 244 135 ILE CG1 C 30.021 0.054 1 1484 244 135 ILE CG2 C 15.475 0.055 1 1485 244 135 ILE CD1 C 13.448 0.012 1 1486 244 135 ILE N N 120.697 0.084 1 1487 245 136 LEU H H 8.311 0.015 1 1488 245 136 LEU HA H 3.987 0.020 1 1489 245 136 LEU HB2 H 1.731 0.011 2 1490 245 136 LEU HB3 H 1.638 0.010 2 1491 245 136 LEU HG H 0.839 0.005 1 1492 245 136 LEU HD1 H 0.848 0.004 2 1493 245 136 LEU HD2 H 0.252 0.010 2 1494 245 136 LEU C C 179.065 0.000 1 1495 245 136 LEU CA C 58.462 0.064 1 1496 245 136 LEU CB C 41.173 0.067 1 1497 245 136 LEU CG C 28.024 0.000 1 1498 245 136 LEU CD1 C 24.051 0.055 2 1499 245 136 LEU N N 121.753 0.051 1 1500 246 137 ALA H H 8.100 0.007 1 1501 246 137 ALA HA H 4.081 0.009 1 1502 246 137 ALA HB H 1.509 0.008 1 1503 246 137 ALA C C 180.864 0.000 1 1504 246 137 ALA CA C 55.306 0.034 1 1505 246 137 ALA CB C 16.939 0.042 1 1506 246 137 ALA N N 121.174 0.078 1 1507 247 138 ASN H H 8.948 0.015 1 1508 247 138 ASN HA H 4.582 0.009 1 1509 247 138 ASN HB2 H 3.177 0.009 2 1510 247 138 ASN HB3 H 2.879 0.009 2 1511 247 138 ASN HD21 H 9.469 0.006 2 1512 247 138 ASN HD22 H 8.688 0.018 2 1513 247 138 ASN C C 177.205 0.000 1 1514 247 138 ASN CA C 56.362 0.049 1 1515 247 138 ASN CB C 40.264 0.061 1 1516 247 138 ASN N N 117.391 0.060 1 1517 247 138 ASN ND2 N 120.453 0.017 1 1518 248 139 ALA H H 8.432 0.007 1 1519 248 139 ALA HA H 3.917 0.013 1 1520 248 139 ALA HB H 1.603 0.014 1 1521 248 139 ALA C C 180.931 0.000 1 1522 248 139 ALA CA C 55.851 0.046 1 1523 248 139 ALA CB C 17.991 0.044 1 1524 248 139 ALA N N 124.544 0.023 1 1525 249 140 VAL H H 8.214 0.010 1 1526 249 140 VAL HA H 3.575 0.004 1 1527 249 140 VAL HB H 2.191 0.013 1 1528 249 140 VAL HG1 H 0.890 0.005 2 1529 249 140 VAL HG2 H 1.059 0.020 2 1530 249 140 VAL C C 179.608 0.000 1 1531 249 140 VAL CA C 66.636 0.063 1 1532 249 140 VAL CB C 31.449 0.053 1 1533 249 140 VAL CG1 C 21.124 0.034 1 1534 249 140 VAL CG2 C 22.724 0.041 1 1535 249 140 VAL N N 120.469 0.033 1 1536 250 141 ARG H H 7.583 0.005 1 1537 250 141 ARG HA H 4.269 0.005 1 1538 250 141 ARG HB2 H 1.854 0.036 1 1539 250 141 ARG HB3 H 1.854 0.036 1 1540 250 141 ARG HG2 H 1.803 0.017 1 1541 250 141 ARG HG3 H 1.803 0.017 1 1542 250 141 ARG HD2 H 3.106 0.006 2 1543 250 141 ARG HD3 H 3.060 0.012 2 1544 250 141 ARG C C 176.251 0.000 1 1545 250 141 ARG CA C 57.938 0.051 1 1546 250 141 ARG CB C 28.897 0.037 1 1547 250 141 ARG CG C 26.078 0.071 1 1548 250 141 ARG CD C 44.138 0.053 1 1549 250 141 ARG N N 116.667 0.037 1 1550 251 142 HIS H H 7.163 0.012 1 1551 251 142 HIS HA H 4.472 0.010 1 1552 251 142 HIS HB2 H 3.082 0.006 2 1553 251 142 HIS HB3 H 1.826 0.009 2 1554 251 142 HIS HD2 H 7.404 0.008 1 1555 251 142 HIS HE1 H 8.648 0.005 1 1556 251 142 HIS C C 173.245 0.000 1 1557 251 142 HIS CA C 56.667 0.054 1 1558 251 142 HIS CB C 28.543 0.067 1 1559 251 142 HIS CD2 C 121.321 0.078 1 1560 251 142 HIS CE1 C 136.063 0.055 1 1561 251 142 HIS N N 115.928 0.052 1 1562 252 143 THR H H 7.449 0.005 1 1563 252 143 THR HA H 4.517 0.006 1 1564 252 143 THR HB H 4.178 0.020 1 1565 252 143 THR HG2 H 1.261 0.012 1 1566 252 143 THR CA C 60.673 0.104 1 1567 252 143 THR CB C 70.034 0.087 1 1568 252 143 THR CG2 C 20.551 0.029 1 1569 252 143 THR N N 118.280 0.045 1 1570 253 144 PRO HA H 4.201 0.003 1 1571 253 144 PRO HB2 H 2.211 0.004 2 1572 253 144 PRO HB3 H 1.885 0.003 2 1573 253 144 PRO HG2 H 1.969 0.015 1 1574 253 144 PRO HG3 H 1.969 0.015 1 1575 253 144 PRO HD2 H 3.794 0.010 2 1576 253 144 PRO HD3 H 3.686 0.010 2 1577 253 144 PRO CA C 64.828 0.046 1 1578 253 144 PRO CB C 32.096 0.026 1 1579 253 144 PRO CG C 27.224 0.015 1 1580 253 144 PRO CD C 50.818 0.045 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' '3D HBHA(CO)NH' '3D HC(CO)NH TOCSY' '3D HCCH-TOCSY' '2D 1H-1H NOESY/filter against 13C-15N' '2D 1H-1H TOCSY/filter against 13C-15N' '3D CBCANH' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nosiheptide _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 7.028 0.015 1 2 501 1 SER HB3 H 7.028 0.015 1 3 502 2 BB9 HB H 8.743 0.011 1 4 503 3 THR H H 8.467 0.012 1 5 503 3 THR HA H 4.491 0.010 1 6 503 3 THR HB H 3.742 0.005 1 7 503 3 THR HG2 H 0.730 0.024 1 8 504 4 DBU HB H 6.025 0.008 1 9 504 4 DBU HG1 H 1.835 0.006 1 10 505 5 BB9 HB H 6.907 0.007 1 11 506 6 3GL HA H 5.516 0.004 1 12 506 6 3GL HB1C H 2.023 0.006 2 13 506 6 3GL HB2C H 1.981 0.004 2 14 506 6 3GL HN H 7.086 0.005 1 15 507 7 BB9 HB H 8.375 0.004 1 16 508 8 CYS H H 7.540 0.010 1 17 508 8 CYS HA H 6.190 0.012 1 18 508 8 CYS HB2 H 3.384 0.012 2 19 508 8 CYS HB3 H 3.606 0.005 2 20 509 9 BB9 HB H 7.682 0.011 1 21 511 11 BB9 HB H 7.676 0.012 1 22 512 12 DHA HB1 H 6.390 0.001 2 23 512 12 DHA HB2 H 5.865 0.002 2 24 514 14 NO1 HB1C H 2.380 0.017 2 25 514 14 NO1 HB2C H 2.380 0.017 2 26 514 14 NO1 HB3C H 2.380 0.017 2 27 514 14 NO1 HE1 H 10.902 0.041 1 28 514 14 NO1 HF1C H 4.307 0.004 1 29 514 14 NO1 HF2C H 4.307 0.004 1 30 514 14 NO1 HH2 H 7.095 0.016 1 31 514 14 NO1 HZ2 H 7.973 0.005 1 32 514 14 NO1 HZ3 H 5.769 0.013 1 stop_ save_