data_19422 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19422 _Entry.Title ; Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans:Nosiheptide in Complex with TipAS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-12 _Entry.Accession_date 2013-08-12 _Entry.Last_release_date 2014-12-08 _Entry.Original_release_date 2014-12-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Judith Habazettl . . . 19422 2 Martin Allan . G. . 19422 3 Pernille Jensen . . . 19422 4 Hans-Juergen Sass . . . 19422 5 Stephan Grzesiek . . . 19422 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19422 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'multidrug recognition' . 19422 protein/antibiotic . 19422 protein/thiopeptide . 19422 TipAS/nosiheptide . 19422 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19422 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 600 19422 '15N chemical shifts' 153 19422 '1H chemical shifts' 983 19422 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-12-08 2013-08-12 original author . 19422 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19421 'chemical shifts of TipAS in complex with the antibiotic promothiocin A' 19422 PDB 1NY9 'apo TipAS' 19422 PDB 2mbz 'TipAS in complex with the antibiotic promothiocin A' 19422 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19422 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Judith Habazettl . . . 19422 1 2 Martin Allan . . . 19422 1 3 Pernille Jensen . . . 19422 1 4 'J rgen' Sass . . . 19422 1 5 Stephan Grzesiek . . . 19422 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19422 _Assembly.ID 1 _Assembly.Name 'Nosiheptide in Complex with TipAS' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 TipAS 1 $TipAS A . yes native no no . . . 19422 1 2 nosiheptide 2 $nosiheptide B . yes native no no . . . 19422 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TipAS _Entity.Sf_category entity _Entity.Sf_framecode TipAS _Entity.Entry_ID 19422 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TipAS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGINLTPEEKFEVFGDFDPD QYEEEVRERWGNTDAYRQSK EKTASYTKEDWQRIQDEADE LTRRFVALMDAGEPADSEGA MDAAEDHRQGIARNHYDCGY EMHTCLGEMYVSDERFTRNI DAAKPGLAAYMRDAILANAV RHTP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'TipAS is the short isoform of TipA. It is the C terminal domain from residue M110 to P253.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 144 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16453.025 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19421 . TipAS . . . . . 100.00 144 100.00 100.00 6.00e-102 . . . . 19422 1 2 no PDB 1NY9 . "Antibiotic Binding Domain Of A Tipa-Class Multidrug Resistance Transcriptional Regulator" . . . . . 99.31 143 100.00 100.00 4.10e-101 . . . . 19422 1 3 no 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 6.00e-102 . . . . 19422 1 4 no 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 6.00e-102 . . . . 19422 1 5 no DBJ BAD11210 . "TipA [Expression vector pTip-NH1]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 6 no DBJ BAD11216 . "TipA [Expression vector pTip-CH1]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 7 no DBJ BAD11222 . "TipA [Expression vector pTip-NH2]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 8 no DBJ BAD11228 . "TipA [Expression vector pTip-CH2]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 9 no DBJ BAD11234 . "TipA [Expression vector pTip-LNH1]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 10 no EMBL CAB42766 . "transcriptional regulator [Streptomyces coelicolor A3(2)]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 11 no GB AAB27737 . "TipAL-AS [Streptomyces lividans]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 12 no GB AAC13653 . "thiostreptin-induced protein [Streptomyces lividans]" . . . . . 100.00 144 100.00 100.00 6.00e-102 . . . . 19422 1 13 no GB AIJ15084 . "HTH-type transcriptional activator TipA [Streptomyces lividans TK24]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 14 no GB AIV35032 . "transcriptional regulator [Streptomyces sp. CCM_MD2014]" . . . . . 100.00 253 97.22 100.00 1.23e-98 . . . . 19422 1 15 no GB EFD68501 . "thiostrepton inducible protein [Streptomyces lividans TK24]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 16 no REF NP_627619 . "transcriptional regulator [Streptomyces coelicolor A3(2)]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 17 no REF WP_003975420 . "MULTISPECIES: HTH-type transcriptional activator TipA [Streptomyces]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 18 no REF WP_007452041 . "MULTISPECIES: transcriptional regulator [Streptomyces]" . . . . . 100.00 253 97.22 100.00 8.48e-99 . . . . 19422 1 19 no REF WP_052836374 . "transcriptional regulator [Streptomyces aureofaciens]" . . . . . 99.31 253 97.20 98.60 7.10e-98 . . . . 19422 1 20 no SP P0A4T8 . "RecName: Full=HTH-type transcriptional activator TipA" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 21 no SP P0A4T9 . "RecName: Full=HTH-type transcriptional activator TipA" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19422 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 110 MET . 19422 1 2 111 GLY . 19422 1 3 112 ILE . 19422 1 4 113 ASN . 19422 1 5 114 LEU . 19422 1 6 115 THR . 19422 1 7 116 PRO . 19422 1 8 117 GLU . 19422 1 9 118 GLU . 19422 1 10 119 LYS . 19422 1 11 120 PHE . 19422 1 12 121 GLU . 19422 1 13 122 VAL . 19422 1 14 123 PHE . 19422 1 15 124 GLY . 19422 1 16 125 ASP . 19422 1 17 126 PHE . 19422 1 18 127 ASP . 19422 1 19 128 PRO . 19422 1 20 129 ASP . 19422 1 21 130 GLN . 19422 1 22 131 TYR . 19422 1 23 132 GLU . 19422 1 24 133 GLU . 19422 1 25 134 GLU . 19422 1 26 135 VAL . 19422 1 27 136 ARG . 19422 1 28 137 GLU . 19422 1 29 138 ARG . 19422 1 30 139 TRP . 19422 1 31 140 GLY . 19422 1 32 141 ASN . 19422 1 33 142 THR . 19422 1 34 143 ASP . 19422 1 35 144 ALA . 19422 1 36 145 TYR . 19422 1 37 146 ARG . 19422 1 38 147 GLN . 19422 1 39 148 SER . 19422 1 40 149 LYS . 19422 1 41 150 GLU . 19422 1 42 151 LYS . 19422 1 43 152 THR . 19422 1 44 153 ALA . 19422 1 45 154 SER . 19422 1 46 155 TYR . 19422 1 47 156 THR . 19422 1 48 157 LYS . 19422 1 49 158 GLU . 19422 1 50 159 ASP . 19422 1 51 160 TRP . 19422 1 52 161 GLN . 19422 1 53 162 ARG . 19422 1 54 163 ILE . 19422 1 55 164 GLN . 19422 1 56 165 ASP . 19422 1 57 166 GLU . 19422 1 58 167 ALA . 19422 1 59 168 ASP . 19422 1 60 169 GLU . 19422 1 61 170 LEU . 19422 1 62 171 THR . 19422 1 63 172 ARG . 19422 1 64 173 ARG . 19422 1 65 174 PHE . 19422 1 66 175 VAL . 19422 1 67 176 ALA . 19422 1 68 177 LEU . 19422 1 69 178 MET . 19422 1 70 179 ASP . 19422 1 71 180 ALA . 19422 1 72 181 GLY . 19422 1 73 182 GLU . 19422 1 74 183 PRO . 19422 1 75 184 ALA . 19422 1 76 185 ASP . 19422 1 77 186 SER . 19422 1 78 187 GLU . 19422 1 79 188 GLY . 19422 1 80 189 ALA . 19422 1 81 190 MET . 19422 1 82 191 ASP . 19422 1 83 192 ALA . 19422 1 84 193 ALA . 19422 1 85 194 GLU . 19422 1 86 195 ASP . 19422 1 87 196 HIS . 19422 1 88 197 ARG . 19422 1 89 198 GLN . 19422 1 90 199 GLY . 19422 1 91 200 ILE . 19422 1 92 201 ALA . 19422 1 93 202 ARG . 19422 1 94 203 ASN . 19422 1 95 204 HIS . 19422 1 96 205 TYR . 19422 1 97 206 ASP . 19422 1 98 207 CYS . 19422 1 99 208 GLY . 19422 1 100 209 TYR . 19422 1 101 210 GLU . 19422 1 102 211 MET . 19422 1 103 212 HIS . 19422 1 104 213 THR . 19422 1 105 214 CYS . 19422 1 106 215 LEU . 19422 1 107 216 GLY . 19422 1 108 217 GLU . 19422 1 109 218 MET . 19422 1 110 219 TYR . 19422 1 111 220 VAL . 19422 1 112 221 SER . 19422 1 113 222 ASP . 19422 1 114 223 GLU . 19422 1 115 224 ARG . 19422 1 116 225 PHE . 19422 1 117 226 THR . 19422 1 118 227 ARG . 19422 1 119 228 ASN . 19422 1 120 229 ILE . 19422 1 121 230 ASP . 19422 1 122 231 ALA . 19422 1 123 232 ALA . 19422 1 124 233 LYS . 19422 1 125 234 PRO . 19422 1 126 235 GLY . 19422 1 127 236 LEU . 19422 1 128 237 ALA . 19422 1 129 238 ALA . 19422 1 130 239 TYR . 19422 1 131 240 MET . 19422 1 132 241 ARG . 19422 1 133 242 ASP . 19422 1 134 243 ALA . 19422 1 135 244 ILE . 19422 1 136 245 LEU . 19422 1 137 246 ALA . 19422 1 138 247 ASN . 19422 1 139 248 ALA . 19422 1 140 249 VAL . 19422 1 141 250 ARG . 19422 1 142 251 HIS . 19422 1 143 252 THR . 19422 1 144 253 PRO . 19422 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19422 1 . GLY 2 2 19422 1 . ILE 3 3 19422 1 . ASN 4 4 19422 1 . LEU 5 5 19422 1 . THR 6 6 19422 1 . PRO 7 7 19422 1 . GLU 8 8 19422 1 . GLU 9 9 19422 1 . LYS 10 10 19422 1 . PHE 11 11 19422 1 . GLU 12 12 19422 1 . VAL 13 13 19422 1 . PHE 14 14 19422 1 . GLY 15 15 19422 1 . ASP 16 16 19422 1 . PHE 17 17 19422 1 . ASP 18 18 19422 1 . PRO 19 19 19422 1 . ASP 20 20 19422 1 . GLN 21 21 19422 1 . TYR 22 22 19422 1 . GLU 23 23 19422 1 . GLU 24 24 19422 1 . GLU 25 25 19422 1 . VAL 26 26 19422 1 . ARG 27 27 19422 1 . GLU 28 28 19422 1 . ARG 29 29 19422 1 . TRP 30 30 19422 1 . GLY 31 31 19422 1 . ASN 32 32 19422 1 . THR 33 33 19422 1 . ASP 34 34 19422 1 . ALA 35 35 19422 1 . TYR 36 36 19422 1 . ARG 37 37 19422 1 . GLN 38 38 19422 1 . SER 39 39 19422 1 . LYS 40 40 19422 1 . GLU 41 41 19422 1 . LYS 42 42 19422 1 . THR 43 43 19422 1 . ALA 44 44 19422 1 . SER 45 45 19422 1 . TYR 46 46 19422 1 . THR 47 47 19422 1 . LYS 48 48 19422 1 . GLU 49 49 19422 1 . ASP 50 50 19422 1 . TRP 51 51 19422 1 . GLN 52 52 19422 1 . ARG 53 53 19422 1 . ILE 54 54 19422 1 . GLN 55 55 19422 1 . ASP 56 56 19422 1 . GLU 57 57 19422 1 . ALA 58 58 19422 1 . ASP 59 59 19422 1 . GLU 60 60 19422 1 . LEU 61 61 19422 1 . THR 62 62 19422 1 . ARG 63 63 19422 1 . ARG 64 64 19422 1 . PHE 65 65 19422 1 . VAL 66 66 19422 1 . ALA 67 67 19422 1 . LEU 68 68 19422 1 . MET 69 69 19422 1 . ASP 70 70 19422 1 . ALA 71 71 19422 1 . GLY 72 72 19422 1 . GLU 73 73 19422 1 . PRO 74 74 19422 1 . ALA 75 75 19422 1 . ASP 76 76 19422 1 . SER 77 77 19422 1 . GLU 78 78 19422 1 . GLY 79 79 19422 1 . ALA 80 80 19422 1 . MET 81 81 19422 1 . ASP 82 82 19422 1 . ALA 83 83 19422 1 . ALA 84 84 19422 1 . GLU 85 85 19422 1 . ASP 86 86 19422 1 . HIS 87 87 19422 1 . ARG 88 88 19422 1 . GLN 89 89 19422 1 . GLY 90 90 19422 1 . ILE 91 91 19422 1 . ALA 92 92 19422 1 . ARG 93 93 19422 1 . ASN 94 94 19422 1 . HIS 95 95 19422 1 . TYR 96 96 19422 1 . ASP 97 97 19422 1 . CYS 98 98 19422 1 . GLY 99 99 19422 1 . TYR 100 100 19422 1 . GLU 101 101 19422 1 . MET 102 102 19422 1 . HIS 103 103 19422 1 . THR 104 104 19422 1 . CYS 105 105 19422 1 . LEU 106 106 19422 1 . GLY 107 107 19422 1 . GLU 108 108 19422 1 . MET 109 109 19422 1 . TYR 110 110 19422 1 . VAL 111 111 19422 1 . SER 112 112 19422 1 . ASP 113 113 19422 1 . GLU 114 114 19422 1 . ARG 115 115 19422 1 . PHE 116 116 19422 1 . THR 117 117 19422 1 . ARG 118 118 19422 1 . ASN 119 119 19422 1 . ILE 120 120 19422 1 . ASP 121 121 19422 1 . ALA 122 122 19422 1 . ALA 123 123 19422 1 . LYS 124 124 19422 1 . PRO 125 125 19422 1 . GLY 126 126 19422 1 . LEU 127 127 19422 1 . ALA 128 128 19422 1 . ALA 129 129 19422 1 . TYR 130 130 19422 1 . MET 131 131 19422 1 . ARG 132 132 19422 1 . ASP 133 133 19422 1 . ALA 134 134 19422 1 . ILE 135 135 19422 1 . LEU 136 136 19422 1 . ALA 137 137 19422 1 . ASN 138 138 19422 1 . ALA 139 139 19422 1 . VAL 140 140 19422 1 . ARG 141 141 19422 1 . HIS 142 142 19422 1 . THR 143 143 19422 1 . PRO 144 144 19422 1 stop_ save_ save_nosiheptide _Entity.Sf_category entity _Entity.Sf_framecode nosiheptide _Entity.Entry_ID 19422 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name nosiheptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code SXTXXXXCXXXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 501 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1050.172 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 19422 2 2 . BB9 . 19422 2 3 . THR . 19422 2 4 . DBU . 19422 2 5 . BB9 . 19422 2 6 . 3GL . 19422 2 7 . BB9 . 19422 2 8 . CYS . 19422 2 9 . BB9 . 19422 2 10 . MH6 . 19422 2 11 . BB9 . 19422 2 12 . DHA . 19422 2 13 . NH2 . 19422 2 14 . NO1 . 19422 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 19422 2 . BB9 2 2 19422 2 . THR 3 3 19422 2 . DBU 4 4 19422 2 . BB9 5 5 19422 2 . 3GL 6 6 19422 2 . BB9 7 7 19422 2 . CYS 8 8 19422 2 . BB9 9 9 19422 2 . MH6 10 10 19422 2 . BB9 11 11 19422 2 . DHA 12 12 19422 2 . NH2 13 13 19422 2 . NO1 14 14 19422 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19422 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TipAS . 1916 organism . 'Streptomyces lividans' 'Streptomyces lividans' . . Bacteria . Streptomyces lividans . . . . . . . . . . . . . . . . . . . . . 19422 1 2 2 $nosiheptide . 1885 organism . 'Streptomyces actuosus' 'Streptomyces actuosus' . . Bacteria . Streptomyces actuosus . . . . . . . . . . . . . . . . . . . . . 19422 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19422 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TipAS . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli XL1-Blue . . . . . . . . . . . . . . . pDS8 . . . . . . 19422 1 2 2 $nosiheptide . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19422 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 19422 _Chem_comp.ID DBU _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DBU _Chem_comp.PDB_code DBU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBU _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms Z-DEHYDROBUTYRINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19422 DBU CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19422 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19422 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 19422 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 19422 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 19422 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 19422 DBU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19422 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19422 DBU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 1 . 19422 DBU CA CA CA CA . C . . N 0 . . . 1 no no . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 19422 DBU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 19422 DBU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 19422 DBU C C C C . C . . N 0 . . . 1 no no . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 19422 DBU O O O O . O . . N 0 . . . 1 no no . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 19422 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . 3.131 3.215 -2.192 7 . 19422 DBU H H H H . H . . N 0 . . . 1 no no . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 19422 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 19422 DBU HB HB HB 1HB . H . . N 0 . . . 1 no no . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 19422 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 19422 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 19422 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 19422 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . 3.973 3.607 -2.507 14 . 19422 DBU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 19422 DBU 2 . SING N H no N 2 . 19422 DBU 3 . SING N H2 no N 3 . 19422 DBU 4 . DOUB CA CB no Z 4 . 19422 DBU 5 . SING CA C no N 5 . 19422 DBU 6 . SING CB CG no N 6 . 19422 DBU 7 . SING CB HB no N 7 . 19422 DBU 8 . SING CG HG1 no N 8 . 19422 DBU 9 . SING CG HG2 no N 9 . 19422 DBU 10 . SING CG HG3 no N 10 . 19422 DBU 11 . DOUB C O no N 11 . 19422 DBU 12 . SING C OXT no N 12 . 19422 DBU 13 . SING OXT HXT no N 13 . 19422 DBU stop_ save_ save_chem_comp_MH6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MH6 _Chem_comp.Entry_ID 19422 _Chem_comp.ID MH6 _Chem_comp.Provenance PDB _Chem_comp.Name '3-hydroxy-2-iminopropanoic acid' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code MH6 _Chem_comp.PDB_code MH6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MH6 _Chem_comp.Number_atoms_all 12 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+ _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O3' _Chem_comp.Formula_weight 103.077 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3CF5 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(=N)C(=O)O)O SMILES 'OpenEye OEToolkits' 1.7.0 19422 MH6 [H]/N=C(\CO)/C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19422 MH6 InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+ InChI InChI 1.03 19422 MH6 MUHXUPVPXJXCGV-DUXPYHPUSA-N InChIKey InChI 1.03 19422 MH6 OCC(=N)C(O)=O SMILES CACTVS 3.370 19422 MH6 OCC(=N)C(O)=O SMILES_CANONICAL CACTVS 3.370 19422 MH6 O=C(O)C(=[N@H])CO SMILES ACDLabs 12.01 19422 MH6 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2E)-3-hydroxy-2-iminopropanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 19422 MH6 '3-hydroxy-2-imino-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 19422 MH6 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 124.189 . 77.662 . 120.804 . 0.513 1.510 0.000 1 . 19422 MH6 CA CA CA CA . C . . N 0 . . . 1 no no . . . . 123.616 . 77.333 . 121.903 . 0.233 0.260 0.000 2 . 19422 MH6 C C C C . C . . N 0 . . . 1 no no . . . . 124.556 . 76.990 . 123.054 . -1.181 -0.183 -0.000 3 . 19422 MH6 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 122.176 . 77.289 . 122.190 . 1.343 -0.760 0.000 4 . 19422 MH6 OG OG OG OG . O . . N 0 . . . 1 no yes . . . . 121.320 . 77.484 . 120.947 . 2.605 -0.091 0.000 5 . 19422 MH6 O O O O . O . . N 0 . . . 1 no no . . . . 124.416 . 75.896 . 123.742 . -1.446 -1.368 -0.000 6 . 19422 MH6 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 125.831 . 77.952 . 123.463 . -2.172 0.729 -0.000 7 . 19422 MH6 H H H HN . H . . N 0 . . . 1 no yes . . . . 123.527 . 77.908 . 120.095 . 1.438 1.800 0.000 8 . 19422 MH6 HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 121.939 . 76.306 . 122.624 . 1.262 -1.384 0.890 9 . 19422 MH6 HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 121.940 . 78.093 . 122.903 . 1.262 -1.384 -0.890 10 . 19422 MH6 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 126.311 . 77.555 . 124.180 . -3.079 0.391 -0.000 11 . 19422 MH6 HG HG HG HG . H . . N 0 . . . 1 no no . . . . 120.401 . 77.447 . 121.186 . 3.366 -0.687 0.000 12 . 19422 MH6 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N CA no N 1 . 19422 MH6 2 . SING CA C no N 2 . 19422 MH6 3 . SING CA CB no N 3 . 19422 MH6 4 . DOUB C O no N 4 . 19422 MH6 5 . SING C OXT no N 5 . 19422 MH6 6 . SING CB OG no N 6 . 19422 MH6 7 . SING N H no N 7 . 19422 MH6 8 . SING CB HB2 no N 8 . 19422 MH6 9 . SING CB HB3 no N 9 . 19422 MH6 10 . SING OXT HXT no N 10 . 19422 MH6 11 . SING OG HG no N 11 . 19422 MH6 stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 19422 _Chem_comp.ID DHA _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-ACRYLIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DHA _Chem_comp.PDB_code DHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code DHA _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2,3-DIDEHYDROALANINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2' _Chem_comp.Formula_weight 87.077 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QOW _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19422 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19422 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 19422 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 19422 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 19422 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 19422 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 19422 DHA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19422 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19422 DHA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 7.504 . 23.198 . 10.351 . 1.445 1.171 0.000 1 . 19422 DHA CA CA CA CA . C . . N 0 . . . 1 no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 19422 DHA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 19422 DHA C C C C . C . . N 0 . . . 1 no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 19422 DHA O O O O . O . . N 0 . . . 1 no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 19422 DHA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 19422 DHA H H H HN1 . H . . N 0 . . . 1 no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 19422 DHA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 19422 DHA HB1 HB1 HB1 HB2 . H . . N 0 . . . 1 no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 19422 DHA HB2 HB2 HB2 HB3 . H . . N 0 . . . 1 no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 19422 DHA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 19422 DHA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 19422 DHA 2 . SING N H no N 2 . 19422 DHA 3 . SING N H2 no N 3 . 19422 DHA 4 . DOUB CA CB no N 4 . 19422 DHA 5 . SING CA C no N 5 . 19422 DHA 6 . SING CB HB1 no N 6 . 19422 DHA 7 . SING CB HB2 no N 7 . 19422 DHA 8 . DOUB C O no N 8 . 19422 DHA 9 . SING C OXT no N 9 . 19422 DHA 10 . SING OXT HXT no N 10 . 19422 DHA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19422 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 19422 NH2 N SMILES ACDLabs 10.04 19422 NH2 [NH2] SMILES CACTVS 3.341 19422 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19422 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19422 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19422 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19422 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 19422 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19422 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 19422 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19422 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19422 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 19422 NH2 2 . SING N HN2 no N 2 . 19422 NH2 stop_ save_ save_chem_comp_3GL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3GL _Chem_comp.Entry_ID 19422 _Chem_comp.ID 3GL _Chem_comp.Provenance PDB _Chem_comp.Name '(2S,4S)-2-amino-4-hydroxy-pentanedioic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 3GL _Chem_comp.PDB_code 3GL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3GL _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 4-HYDROXY-GLUTAMIC-ACID _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O5' _Chem_comp.Formula_weight 163.129 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2ZJP _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)C(C(=O)O)O SMILES 'OpenEye OEToolkits' 1.6.1 19422 3GL C([C@@H](C(=O)O)N)[C@@H](C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 19422 3GL HBDWQSHEVMSFGY-HRFVKAFMSA-N InChIKey InChI 1.03 19422 3GL InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1 InChI InChI 1.03 19422 3GL N[C@@H](C[C@H](O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.352 19422 3GL N[CH](C[CH](O)C(O)=O)C(O)=O SMILES CACTVS 3.352 19422 3GL O=C(O)C(N)CC(O)C(=O)O SMILES ACDLabs 10.04 19422 3GL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,4S)-2-amino-4-hydroxy-pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 19422 3GL '(2S,4S)-2-amino-4-hydroxypentanedioic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 19422 3GL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 127.802 . 83.614 . 112.343 . 1.326 0.899 1.589 1 . 19422 3GL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 128.473 . 84.411 . 113.268 . 1.257 -0.141 0.554 2 . 19422 3GL C C C C . C . . N 0 . . . 1 no no . . . . 128.744 . 83.775 . 114.455 . 2.487 -0.069 -0.314 3 . 19422 3GL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 127.689 . 85.750 . 113.503 . 0.011 0.079 -0.307 4 . 19422 3GL CG CG CG CG . C . . S 0 . . . 1 no no . . . . 127.458 . 86.557 . 112.239 . -1.242 -0.117 0.549 5 . 19422 3GL OH OH OH OH . O . . N 0 . . . 1 no no . . . . 128.567 . 86.867 . 111.506 . -1.316 -1.478 0.979 6 . 19422 3GL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 126.504 . 87.850 . 112.609 . -2.464 0.219 -0.266 7 . 19422 3GL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no yes . . . . 126.885 . 88.903 . 112.391 . -2.661 1.476 -0.693 8 . 19422 3GL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 125.691 . 87.642 . 113.352 . -3.267 -0.643 -0.534 9 . 19422 3GL O O O O . O . . N 0 . . . 1 no no . . . . 129.785 . 83.838 . 114.815 . 3.145 0.944 -0.345 10 . 19422 3GL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 127.905 . 83.099 . 115.213 . 2.850 -1.129 -1.052 11 . 19422 3GL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 127.641 . 84.137 . 111.506 . 1.377 1.818 1.176 12 . 19422 3GL HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 128.357 . 82.810 . 112.132 . 0.545 0.830 2.224 13 . 19422 3GL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 129.456 . 84.639 . 112.829 . 1.203 -1.122 1.027 14 . 19422 3GL HB1C HB1C HB1C HB1C . H . . N 0 . . . 0 no no . . . . 126.707 . 85.499 . 113.931 . 0.022 1.093 -0.709 15 . 19422 3GL HB2C HB2C HB2C HB2C . H . . N 0 . . . 0 no no . . . . 128.304 . 86.370 . 114.173 . 0.006 -0.637 -1.129 16 . 19422 3GL HG HG HG HG . H . . N 0 . . . 1 no no . . . . 126.931 . 85.903 . 111.529 . -1.194 0.538 1.419 17 . 19422 3GL HH HH HH HH . H . . N 0 . . . 1 no no . . . . 128.331 . 86.939 . 110.589 . -1.361 -2.117 0.256 18 . 19422 3GL HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 126.411 . 89.529 . 112.926 . -3.459 1.644 -1.212 19 . 19422 3GL HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 128.364 . 82.767 . 115.976 . 3.647 -1.035 -1.593 20 . 19422 3GL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 19422 3GL 2 . SING CA C no N 2 . 19422 3GL 3 . SING CA CB no N 3 . 19422 3GL 4 . DOUB C O no N 4 . 19422 3GL 5 . SING CB CG no N 5 . 19422 3GL 6 . SING CG OH no N 6 . 19422 3GL 7 . SING CG CD no N 7 . 19422 3GL 8 . SING CD OE1 no N 8 . 19422 3GL 9 . DOUB CD OE2 no N 9 . 19422 3GL 10 . SING C OXT no N 10 . 19422 3GL 11 . SING N HN1 no N 11 . 19422 3GL 12 . SING N HN2 no N 12 . 19422 3GL 13 . SING CA HA no N 13 . 19422 3GL 14 . SING CB HB1C no N 14 . 19422 3GL 15 . SING CB HB2C no N 15 . 19422 3GL 16 . SING CG HG no N 16 . 19422 3GL 17 . SING OH HH no N 17 . 19422 3GL 18 . SING OE1 HE1 no N 18 . 19422 3GL 19 . SING OXT HXT no N 19 . 19422 3GL stop_ save_ save_chem_comp_NO1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NO1 _Chem_comp.Entry_ID 19422 _Chem_comp.ID NO1 _Chem_comp.Provenance PDB _Chem_comp.Name '4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NO1 _Chem_comp.PDB_code NO1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NO1 _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H11NO3/c1-6-9-7(5-13)3-2-4-8(9)12-10(6)11(14)15/h2-4,12-13H,5H2,1H3,(H,14,15) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H11 N O3' _Chem_comp.Formula_weight 205.210 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2ZJP _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BSECKLZXEJBFRE-UHFFFAOYSA-N InChIKey InChI 1.03 19422 NO1 Cc1c2c(cccc2[nH]c1C(=O)O)CO SMILES 'OpenEye OEToolkits' 1.6.1 19422 NO1 Cc1c2c(cccc2[nH]c1C(=O)O)CO SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 19422 NO1 Cc1c([nH]c2cccc(CO)c12)C(O)=O SMILES CACTVS 3.352 19422 NO1 Cc1c([nH]c2cccc(CO)c12)C(O)=O SMILES_CANONICAL CACTVS 3.352 19422 NO1 InChI=1S/C11H11NO3/c1-6-9-7(5-13)3-2-4-8(9)12-10(6)11(14)15/h2-4,12-13H,5H2,1H3,(H,14,15) InChI InChI 1.03 19422 NO1 O=C(O)c2c(c1c(cccc1n2)CO)C SMILES ACDLabs 10.04 19422 NO1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19422 NO1 '4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 19422 NO1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 124.558 . 84.540 . 117.697 . -3.074 -0.251 0.000 1 . 19422 NO1 O O O O . O . . N 0 . . . 1 no no . . . . 125.659 . 84.628 . 118.228 . -3.368 -1.431 -0.002 2 . 19422 NO1 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 123.947 . 83.665 . 117.974 . -4.044 0.685 0.010 3 . 19422 NO1 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 125.926 . 87.143 . 116.564 . -0.662 -2.199 -0.009 4 . 19422 NO1 CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 124.605 . 86.553 . 116.180 . -0.599 -0.693 -0.006 5 . 19422 NO1 CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 123.969 . 85.467 . 116.739 . -1.662 0.154 -0.002 6 . 19422 NO1 NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 122.641 . 85.232 . 116.157 . -1.202 1.457 0.000 7 . 19422 NO1 CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 123.652 . 87.026 . 115.264 . 0.579 0.093 -0.001 8 . 19422 NO1 CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 122.409 . 86.316 . 115.235 . 0.172 1.442 -0.003 9 . 19422 NO1 CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 123.558 . 88.172 . 114.144 . 1.944 -0.220 0.003 10 . 19422 NO1 CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 121.193 . 86.494 . 114.610 . 1.136 2.446 -0.004 11 . 19422 NO1 CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 122.438 . 88.377 . 113.542 . 2.870 0.782 0.008 12 . 19422 NO1 CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 121.166 . 87.573 . 113.707 . 2.472 2.113 -0.008 13 . 19422 NO1 CF CF CF CF . C . . N 0 . . . 1 no no . . . . 124.738 . 88.773 . 113.854 . 2.389 -1.660 0.002 14 . 19422 NO1 OH OH OH OH . O . . N 0 . . . 1 no yes . . . . 125.691 . 87.642 . 113.352 . 3.817 -1.717 0.006 15 . 19422 NO1 HB1C HB1C HB1C HB1C . H . . N 0 . . . 0 no no . . . . 126.539 . 87.288 . 115.663 . -0.679 -2.560 -1.038 16 . 19422 NO1 HB2C HB2C HB2C HB2C . H . . N 0 . . . 0 no no . . . . 125.765 . 88.113 . 117.057 . 0.213 -2.600 0.502 17 . 19422 NO1 HB3C HB3C HB3C HB3C . H . . N 0 . . . 0 no no . . . . 126.445 . 86.462 . 117.255 . -1.565 -2.526 0.506 18 . 19422 NO1 HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 122.022 . 84.473 . 116.359 . -1.758 2.252 0.003 19 . 19422 NO1 HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 120.338 . 85.862 . 114.797 . 0.837 3.484 -0.001 20 . 19422 NO1 HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 122.403 . 89.206 . 112.850 . 3.922 0.539 0.011 21 . 19422 NO1 HF1C HF1C HF1C HF1C . H . . N 0 . . . 0 no no . . . . 124.601 . 89.538 . 113.075 . 2.003 -2.160 0.890 22 . 19422 NO1 HF2C HF2C HF2C HF2C . H . . N 0 . . . 0 no no . . . . 125.153 . 89.283 . 114.735 . 2.009 -2.157 -0.890 23 . 19422 NO1 HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 120.272 . 87.818 . 113.153 . 3.218 2.894 -0.008 24 . 19422 NO1 HH HH HH HH . H . . N 0 . . . 1 no no . . . . 125.884 . 87.776 . 112.432 . 4.175 -2.615 0.006 25 . 19422 NO1 HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 124.423 . 83.131 . 118.599 . -4.958 0.370 0.015 26 . 19422 NO1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 19422 NO1 2 . SING C CD1 no N 2 . 19422 NO1 3 . SING CB CG no N 3 . 19422 NO1 4 . DOUB CG CD1 yes N 4 . 19422 NO1 5 . SING CG CD2 yes N 5 . 19422 NO1 6 . SING CD1 NE1 yes N 6 . 19422 NO1 7 . SING NE1 CE2 yes N 7 . 19422 NO1 8 . SING CD2 CE2 yes N 8 . 19422 NO1 9 . DOUB CD2 CE3 yes N 9 . 19422 NO1 10 . DOUB CE2 CZ2 yes N 10 . 19422 NO1 11 . SING CE3 CZ3 yes N 11 . 19422 NO1 12 . SING CE3 CF no N 12 . 19422 NO1 13 . SING CZ2 CH2 yes N 13 . 19422 NO1 14 . DOUB CZ3 CH2 yes N 14 . 19422 NO1 15 . SING CF OH no N 15 . 19422 NO1 16 . SING C OXT no N 16 . 19422 NO1 17 . SING CB HB1C no N 17 . 19422 NO1 18 . SING CB HB2C no N 18 . 19422 NO1 19 . SING CB HB3C no N 19 . 19422 NO1 20 . SING NE1 HE1 no N 20 . 19422 NO1 21 . SING CZ2 HZ2 no N 21 . 19422 NO1 22 . SING CZ3 HZ3 no N 22 . 19422 NO1 23 . SING CF HF1C no N 23 . 19422 NO1 24 . SING CF HF2C no N 24 . 19422 NO1 25 . SING CH2 HH2 no N 25 . 19422 NO1 26 . SING OH HH no N 26 . 19422 NO1 27 . SING OXT HXT no N 27 . 19422 NO1 stop_ save_ save_chem_comp_BB9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BB9 _Chem_comp.Entry_ID 19422 _Chem_comp.ID BB9 _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-amino-3-sulfanylprop-2-enoic acid' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code BB9 _Chem_comp.PDB_code BB9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code BB9 _Chem_comp.Number_atoms_all 12 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 N O2 S' _Chem_comp.Formula_weight 119.142 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2C77 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(=C(\C(=O)O)/N)/S SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 19422 BB9 C(=C(C(=O)O)N)S SMILES 'OpenEye OEToolkits' 1.6.1 19422 BB9 InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- InChI InChI 1.03 19422 BB9 N\C(=C/S)C(O)=O SMILES_CANONICAL CACTVS 3.352 19422 BB9 NC(=CS)C(O)=O SMILES CACTVS 3.352 19422 BB9 O=C(O)/C(N)=C/S SMILES ACDLabs 10.04 19422 BB9 SJJZZRKMMDXVIJ-UPHRSURJSA-N InChIKey InChI 1.03 19422 BB9 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2Z)-2-amino-3-sulfanylprop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19422 BB9 '(Z)-2-amino-3-sulfanyl-prop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 19422 BB9 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 11.766 . -4.900 . 26.521 . -0.059 1.606 0.000 1 . 19422 BB9 CA CA CA CA . C . . N 0 . . . 1 no no . . . . 12.260 . -5.822 . 27.400 . 0.210 0.221 0.000 2 . 19422 BB9 C C C C . C . . N 0 . . . 1 no no . . . . 11.415 . -6.389 . 28.570 . 1.547 -0.240 0.000 3 . 19422 BB9 O O O O . O . . N 0 . . . 1 no no . . . . 11.725 . -7.408 . 29.179 . 1.779 -1.435 -0.000 4 . 19422 BB9 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.557 . -6.167 . 27.168 . -0.812 -0.667 -0.000 5 . 19422 BB9 SG SG SG SG . S . . N 0 . . . 1 no no . . . . 14.146 . -5.297 . 25.814 . -2.478 -0.093 0.000 6 . 19422 BB9 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.363 . -5.625 . 28.845 . 2.567 0.645 0.000 7 . 19422 BB9 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 11.645 . -4.024 . 26.989 . 0.673 2.242 0.000 8 . 19422 BB9 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 12.407 . -4.787 . 25.762 . -0.976 1.922 -0.004 9 . 19422 BB9 HB HB HB HB . H . . N 0 . . . 1 no no . . . . 14.126 . -6.879 . 27.748 . -0.606 -1.727 -0.000 10 . 19422 BB9 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 9.891 . -5.990 . 29.584 . 3.443 0.236 0.000 11 . 19422 BB9 HG HG HG HG . H . . N 0 . . . 1 no no . . . . 14.295 . -4.046 . 26.134 . -3.161 -1.326 -0.000 12 . 19422 BB9 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 19422 BB9 2 . SING CA C no N 2 . 19422 BB9 3 . DOUB CA CB no N 3 . 19422 BB9 4 . DOUB C O no N 4 . 19422 BB9 5 . SING C OXT no Z 5 . 19422 BB9 6 . SING CB SG no N 6 . 19422 BB9 7 . SING N HN1 no N 7 . 19422 BB9 8 . SING N HN2 no N 8 . 19422 BB9 9 . SING CB HB no N 9 . 19422 BB9 10 . SING OXT HXT no N 10 . 19422 BB9 11 . SING SG HG no N 11 . 19422 BB9 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19422 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15 N labeled TipAS in complex with nosiheptide' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TipAS '[U-98% 15N]' . . 1 $TipAS . . 1 . . mM . . . . 19422 1 2 nosiheptide 'natural abundance' . . 2 $nosiheptide . . 2 . . mM . . . . 19422 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19422 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 19422 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19422 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19422 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19422 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C-15N TipAS in complex with nosiheptide' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TipAS '[U-99% 13C; U-99% 15N]' . . 1 $TipAS . . 1 . . mM . . . . 19422 2 2 nosiheptide 'natural abundance' . . 2 $nosiheptide . . 2 . . mM . . . . 19422 2 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19422 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 19422 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19422 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19422 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19422 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 13C-15N TipAS, nosiheptide in Deuterium ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TipAS '[U-99% 13C; U-99% 15N]' . . 1 $TipAS . . 1 . . mM . . . . 19422 3 2 nosiheptide 'natural abundance' . . 2 $nosiheptide . . 2 . . mM . . . . 19422 3 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19422 3 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 19422 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19422 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19422 _Sample.ID 4 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details ; 13C-15N TipAS, nosiheptide, in Pf1 phage ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TipAS '[U-99% 13C; U-99% 15N]' . . 1 $TipAS . . 0.8 . . mM . . . . 19422 4 2 nosiheptide 'natural abundance' . . 2 $nosiheptide . . 1.6 . . mM . . . . 19422 4 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19422 4 4 'Pf1 phage' 'natural abundance' . . . . . . 10 . . mg/mL . . . . 19422 4 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19422 4 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19422 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19422 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.055 . M 19422 1 pH 5.9 . pH 19422 1 pressure 1 . atm 19422 1 temperature 298 . K 19422 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19422 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.055 . M 19422 2 pH 5.9 . pH 19422 2 pressure 1 . atm 19422 2 temperature 298 . K 19422 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 19422 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.055 . M 19422 3 pD 5.9 . pH 19422 3 pressure 1 . atm 19422 3 temperature 298 . K 19422 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 19422 _Sample_condition_list.ID 4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.011 . M 19422 4 pH 5.9 . pH 19422 4 pressure 1 . atm 19422 4 temperature 298 . K 19422 4 stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Software.Sf_category software _Software.Sf_framecode Xplor-NIH _Software.Entry_ID 19422 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19422 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19422 1 'structure solution' 19422 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19422 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2012 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19422 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19422 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19422 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19422 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19422 3 'peak picking' 19422 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19422 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19422 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'experiment/data collection' 19422 4 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 19422 _Software.ID 5 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 19422 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19422 5 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19422 _Software.ID 6 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19422 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19422 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19422 _Software.ID 7 _Software.Name TALOS _Software.Version TALOS+ _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19422 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'dihedral angle prediction' 19422 7 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19422 _Software.ID 8 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19422 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure analysis' 19422 8 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 19422 _Software.ID 9 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19422 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'experiment/data collection' 19422 9 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19422 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TXI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19422 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TCI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19422 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 'TXI probe head' . . 19422 1 2 spectrometer_2 Bruker DRX . 800 'TCI probe head' . . 19422 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19422 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 3 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 5 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 7 '3D HC(CO)NH TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 13 '2D 1H-1H NOESY/filter against 13C-15N' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 14 '2D 1H-1H NOESY/filter against 13C-15N' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 15 '2D 1H-1H TOCSY/filter against 13C-15N' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19422 1 16 'Doublet-separated 2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 17 'Doublet-separated 2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 18 'J-resolved ct 13C-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 19 'J-resolved ct 13C-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 20 '3D CBCANH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19422 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19422 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.772 . indirect 0.251449530 . . . . . . . . . 19422 1 H 1 water protons . . . . ppm 4.772 internal direct 1.000000000 . . . . . . . . . 19422 1 N 15 water protons . . . . ppm 4.772 . indirect 0.101329118 . . . . . . . . . 19422 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19422 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D HNCO' . . . 19422 1 4 '3D CBCA(CO)NH' . . . 19422 1 5 '3D C(CO)NH' . . . 19422 1 6 '3D HBHA(CO)NH' . . . 19422 1 7 '3D HC(CO)NH TOCSY' . . . 19422 1 8 '3D HCCH-TOCSY' . . . 19422 1 13 '2D 1H-1H NOESY/filter against 13C-15N' . . . 19422 1 14 '2D 1H-1H NOESY/filter against 13C-15N' . . . 19422 1 15 '2D 1H-1H TOCSY/filter against 13C-15N' . . . 19422 1 20 '3D CBCANH' . . . 19422 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLY H H 1 8.387 0.004 . 1 5 . . A 111 GLY H . 19422 1 2 . 1 1 2 2 GLY HA2 H 1 4.027 0.003 . 2 8 . . A 111 GLY HA2 . 19422 1 3 . 1 1 2 2 GLY HA3 H 1 3.938 0.006 . 2 8 . . A 111 GLY HA3 . 19422 1 4 . 1 1 2 2 GLY CA C 13 45.015 0.090 . 1 8 . . A 111 GLY CA . 19422 1 5 . 1 1 2 2 GLY N N 15 114.513 0.012 . 1 5 . . A 111 GLY N . 19422 1 6 . 1 1 3 3 ILE H H 1 8.735 0.006 . 1 14 . . A 112 ILE H . 19422 1 7 . 1 1 3 3 ILE HA H 1 4.320 0.010 . 1 20 . . A 112 ILE HA . 19422 1 8 . 1 1 3 3 ILE HB H 1 2.040 0.009 . 1 24 . . A 112 ILE HB . 19422 1 9 . 1 1 3 3 ILE HG12 H 1 1.620 0.012 . 1 19 . . A 112 ILE HG12 . 19422 1 10 . 1 1 3 3 ILE HG13 H 1 1.332 0.016 . 1 24 . . A 112 ILE HG13 . 19422 1 11 . 1 1 3 3 ILE HG21 H 1 0.994 0.014 . 1 26 . . A 112 ILE HG21 . 19422 1 12 . 1 1 3 3 ILE HG22 H 1 0.994 0.014 . 1 26 . . A 112 ILE HG22 . 19422 1 13 . 1 1 3 3 ILE HG23 H 1 0.994 0.014 . 1 26 . . A 112 ILE HG23 . 19422 1 14 . 1 1 3 3 ILE HD11 H 1 0.736 0.022 . 1 28 . . A 112 ILE HD11 . 19422 1 15 . 1 1 3 3 ILE HD12 H 1 0.736 0.022 . 1 28 . . A 112 ILE HD12 . 19422 1 16 . 1 1 3 3 ILE HD13 H 1 0.736 0.022 . 1 28 . . A 112 ILE HD13 . 19422 1 17 . 1 1 3 3 ILE C C 13 176.436 0.000 . 1 1 . . A 112 ILE C . 19422 1 18 . 1 1 3 3 ILE CA C 13 61.350 0.068 . 1 12 . . A 112 ILE CA . 19422 1 19 . 1 1 3 3 ILE CB C 13 38.688 0.064 . 1 11 . . A 112 ILE CB . 19422 1 20 . 1 1 3 3 ILE CG1 C 13 28.129 0.067 . 1 18 . . A 112 ILE CG1 . 19422 1 21 . 1 1 3 3 ILE CG2 C 13 17.714 0.053 . 1 11 . . A 112 ILE CG2 . 19422 1 22 . 1 1 3 3 ILE CD1 C 13 13.895 0.059 . 1 14 . . A 112 ILE CD1 . 19422 1 23 . 1 1 3 3 ILE N N 15 120.180 0.029 . 1 13 . . A 112 ILE N . 19422 1 24 . 1 1 4 4 ASN H H 1 8.939 0.006 . 1 27 . . A 113 ASN H . 19422 1 25 . 1 1 4 4 ASN HA H 1 4.915 0.008 . 1 11 . . A 113 ASN HA . 19422 1 26 . 1 1 4 4 ASN HB2 H 1 3.106 0.009 . 2 12 . . A 113 ASN HB2 . 19422 1 27 . 1 1 4 4 ASN HB3 H 1 2.874 0.012 . 2 13 . . A 113 ASN HB3 . 19422 1 28 . 1 1 4 4 ASN C C 13 174.326 0.000 . 1 1 . . A 113 ASN C . 19422 1 29 . 1 1 4 4 ASN CA C 13 52.993 0.033 . 1 7 . . A 113 ASN CA . 19422 1 30 . 1 1 4 4 ASN CB C 13 37.402 0.066 . 1 11 . . A 113 ASN CB . 19422 1 31 . 1 1 4 4 ASN N N 15 125.593 0.127 . 1 26 . . A 113 ASN N . 19422 1 32 . 1 1 5 5 LEU H H 1 7.667 0.009 . 1 18 . . A 114 LEU H . 19422 1 33 . 1 1 5 5 LEU HA H 1 4.943 0.010 . 1 22 . . A 114 LEU HA . 19422 1 34 . 1 1 5 5 LEU HB2 H 1 1.732 0.007 . 2 9 . . A 114 LEU HB2 . 19422 1 35 . 1 1 5 5 LEU HB3 H 1 1.328 0.014 . 2 10 . . A 114 LEU HB3 . 19422 1 36 . 1 1 5 5 LEU HG H 1 1.631 0.005 . 1 17 . . A 114 LEU HG . 19422 1 37 . 1 1 5 5 LEU HD11 H 1 0.645 0.015 . 2 42 . . A 114 LEU HD11 . 19422 1 38 . 1 1 5 5 LEU HD12 H 1 0.645 0.015 . 2 42 . . A 114 LEU HD12 . 19422 1 39 . 1 1 5 5 LEU HD13 H 1 0.645 0.015 . 2 42 . . A 114 LEU HD13 . 19422 1 40 . 1 1 5 5 LEU HD21 H 1 0.960 0.011 . 2 36 . . A 114 LEU HD21 . 19422 1 41 . 1 1 5 5 LEU HD22 H 1 0.960 0.011 . 2 36 . . A 114 LEU HD22 . 19422 1 42 . 1 1 5 5 LEU HD23 H 1 0.960 0.011 . 2 36 . . A 114 LEU HD23 . 19422 1 43 . 1 1 5 5 LEU C C 13 176.954 0.000 . 1 1 . . A 114 LEU C . 19422 1 44 . 1 1 5 5 LEU CA C 13 53.421 0.074 . 1 11 . . A 114 LEU CA . 19422 1 45 . 1 1 5 5 LEU CB C 13 46.761 0.050 . 1 6 . . A 114 LEU CB . 19422 1 46 . 1 1 5 5 LEU CG C 13 27.267 0.084 . 1 7 . . A 114 LEU CG . 19422 1 47 . 1 1 5 5 LEU CD1 C 13 26.660 0.054 . 1 18 . . A 114 LEU CD1 . 19422 1 48 . 1 1 5 5 LEU CD2 C 13 23.390 0.056 . 1 15 . . A 114 LEU CD2 . 19422 1 49 . 1 1 5 5 LEU N N 15 120.224 0.067 . 1 17 . . A 114 LEU N . 19422 1 50 . 1 1 6 6 THR H H 1 9.357 0.012 . 1 28 . . A 115 THR H . 19422 1 51 . 1 1 6 6 THR HA H 1 4.661 0.009 . 1 19 . . A 115 THR HA . 19422 1 52 . 1 1 6 6 THR HB H 1 4.832 0.005 . 1 16 . . A 115 THR HB . 19422 1 53 . 1 1 6 6 THR HG21 H 1 1.385 0.008 . 1 18 . . A 115 THR HG21 . 19422 1 54 . 1 1 6 6 THR HG22 H 1 1.385 0.008 . 1 18 . . A 115 THR HG22 . 19422 1 55 . 1 1 6 6 THR HG23 H 1 1.385 0.008 . 1 18 . . A 115 THR HG23 . 19422 1 56 . 1 1 6 6 THR CA C 13 60.696 0.090 . 1 10 . . A 115 THR CA . 19422 1 57 . 1 1 6 6 THR CB C 13 67.843 0.028 . 1 7 . . A 115 THR CB . 19422 1 58 . 1 1 6 6 THR CG2 C 13 21.766 0.017 . 1 9 . . A 115 THR CG2 . 19422 1 59 . 1 1 6 6 THR N N 15 114.226 0.060 . 1 26 . . A 115 THR N . 19422 1 60 . 1 1 7 7 PRO HA H 1 4.150 0.008 . 1 25 . . A 116 PRO HA . 19422 1 61 . 1 1 7 7 PRO HB2 H 1 1.909 0.005 . 2 7 . . A 116 PRO HB2 . 19422 1 62 . 1 1 7 7 PRO HB3 H 1 2.412 0.007 . 2 7 . . A 116 PRO HB3 . 19422 1 63 . 1 1 7 7 PRO HG2 H 1 2.079 0.005 . 2 8 . . A 116 PRO HG2 . 19422 1 64 . 1 1 7 7 PRO HG3 H 1 2.250 0.007 . 2 13 . . A 116 PRO HG3 . 19422 1 65 . 1 1 7 7 PRO HD2 H 1 3.957 0.011 . 1 23 . . A 116 PRO HD2 . 19422 1 66 . 1 1 7 7 PRO HD3 H 1 3.957 0.011 . 1 23 . . A 116 PRO HD3 . 19422 1 67 . 1 1 7 7 PRO C C 13 179.425 0.000 . 1 1 . . A 116 PRO C . 19422 1 68 . 1 1 7 7 PRO CA C 13 66.423 0.036 . 1 15 . . A 116 PRO CA . 19422 1 69 . 1 1 7 7 PRO CB C 13 31.661 0.041 . 1 7 . . A 116 PRO CB . 19422 1 70 . 1 1 7 7 PRO CG C 13 28.302 0.053 . 1 11 . . A 116 PRO CG . 19422 1 71 . 1 1 7 7 PRO CD C 13 50.154 0.039 . 1 12 . . A 116 PRO CD . 19422 1 72 . 1 1 8 8 GLU H H 1 8.731 0.006 . 1 29 . . A 117 GLU H . 19422 1 73 . 1 1 8 8 GLU HA H 1 4.117 0.005 . 1 23 . . A 117 GLU HA . 19422 1 74 . 1 1 8 8 GLU HB2 H 1 2.083 0.006 . 2 12 . . A 117 GLU HB2 . 19422 1 75 . 1 1 8 8 GLU HB3 H 1 1.968 0.013 . 2 8 . . A 117 GLU HB3 . 19422 1 76 . 1 1 8 8 GLU HG2 H 1 2.474 0.006 . 2 15 . . A 117 GLU HG2 . 19422 1 77 . 1 1 8 8 GLU HG3 H 1 2.281 0.008 . 2 6 . . A 117 GLU HG3 . 19422 1 78 . 1 1 8 8 GLU C C 13 179.580 0.000 . 1 1 . . A 117 GLU C . 19422 1 79 . 1 1 8 8 GLU CA C 13 60.388 0.041 . 1 14 . . A 117 GLU CA . 19422 1 80 . 1 1 8 8 GLU CB C 13 28.810 0.076 . 1 11 . . A 117 GLU CB . 19422 1 81 . 1 1 8 8 GLU CG C 13 36.935 0.052 . 1 10 . . A 117 GLU CG . 19422 1 82 . 1 1 8 8 GLU N N 15 116.894 0.043 . 1 28 . . A 117 GLU N . 19422 1 83 . 1 1 9 9 GLU H H 1 7.779 0.006 . 1 26 . . A 118 GLU H . 19422 1 84 . 1 1 9 9 GLU HA H 1 4.011 0.010 . 1 20 . . A 118 GLU HA . 19422 1 85 . 1 1 9 9 GLU HB2 H 1 2.559 0.010 . 2 25 . . A 118 GLU HB2 . 19422 1 86 . 1 1 9 9 GLU HB3 H 1 1.700 0.006 . 2 18 . . A 118 GLU HB3 . 19422 1 87 . 1 1 9 9 GLU HG2 H 1 2.576 0.009 . 2 13 . . A 118 GLU HG2 . 19422 1 88 . 1 1 9 9 GLU HG3 H 1 2.102 0.009 . 2 12 . . A 118 GLU HG3 . 19422 1 89 . 1 1 9 9 GLU C C 13 178.520 0.000 . 1 1 . . A 118 GLU C . 19422 1 90 . 1 1 9 9 GLU CA C 13 58.955 0.072 . 1 13 . . A 118 GLU CA . 19422 1 91 . 1 1 9 9 GLU CB C 13 31.576 0.067 . 1 20 . . A 118 GLU CB . 19422 1 92 . 1 1 9 9 GLU CG C 13 37.800 0.030 . 1 15 . . A 118 GLU CG . 19422 1 93 . 1 1 9 9 GLU N N 15 120.845 0.045 . 1 22 . . A 118 GLU N . 19422 1 94 . 1 1 10 10 LYS H H 1 8.723 0.009 . 1 26 . . A 119 LYS H . 19422 1 95 . 1 1 10 10 LYS HA H 1 3.741 0.018 . 1 24 . . A 119 LYS HA . 19422 1 96 . 1 1 10 10 LYS HB2 H 1 2.175 0.012 . 2 22 . . A 119 LYS HB2 . 19422 1 97 . 1 1 10 10 LYS HB3 H 1 1.996 0.013 . 2 21 . . A 119 LYS HB3 . 19422 1 98 . 1 1 10 10 LYS HG2 H 1 1.709 0.010 . 2 12 . . A 119 LYS HG2 . 19422 1 99 . 1 1 10 10 LYS HG3 H 1 1.348 0.011 . 2 14 . . A 119 LYS HG3 . 19422 1 100 . 1 1 10 10 LYS HD2 H 1 1.705 0.007 . 1 11 . . A 119 LYS HD2 . 19422 1 101 . 1 1 10 10 LYS HD3 H 1 1.705 0.007 . 1 11 . . A 119 LYS HD3 . 19422 1 102 . 1 1 10 10 LYS HE2 H 1 2.883 0.004 . 2 11 . . A 119 LYS HE2 . 19422 1 103 . 1 1 10 10 LYS HE3 H 1 2.856 0.017 . 2 12 . . A 119 LYS HE3 . 19422 1 104 . 1 1 10 10 LYS C C 13 178.034 0.000 . 1 1 . . A 119 LYS C . 19422 1 105 . 1 1 10 10 LYS CA C 13 60.446 0.069 . 1 13 . . A 119 LYS CA . 19422 1 106 . 1 1 10 10 LYS CB C 13 32.524 0.052 . 1 23 . . A 119 LYS CB . 19422 1 107 . 1 1 10 10 LYS CG C 13 27.376 0.115 . 1 9 . . A 119 LYS CG . 19422 1 108 . 1 1 10 10 LYS CD C 13 30.221 0.100 . 1 7 . . A 119 LYS CD . 19422 1 109 . 1 1 10 10 LYS CE C 13 41.530 0.048 . 1 10 . . A 119 LYS CE . 19422 1 110 . 1 1 10 10 LYS N N 15 117.419 0.022 . 1 25 . . A 119 LYS N . 19422 1 111 . 1 1 11 11 PHE H H 1 7.819 0.003 . 1 11 . . A 120 PHE H . 19422 1 112 . 1 1 11 11 PHE HA H 1 4.662 0.018 . 1 6 . . A 120 PHE HA . 19422 1 113 . 1 1 11 11 PHE HB2 H 1 3.217 0.006 . 2 9 . . A 120 PHE HB2 . 19422 1 114 . 1 1 11 11 PHE HB3 H 1 3.095 0.010 . 2 11 . . A 120 PHE HB3 . 19422 1 115 . 1 1 11 11 PHE HD1 H 1 7.235 0.006 . 3 20 . . A 120 PHE HD1 . 19422 1 116 . 1 1 11 11 PHE HD2 H 1 7.235 0.006 . 3 20 . . A 120 PHE HD2 . 19422 1 117 . 1 1 11 11 PHE HE1 H 1 7.280 0.011 . 3 7 . . A 120 PHE HE1 . 19422 1 118 . 1 1 11 11 PHE HE2 H 1 7.280 0.011 . 3 7 . . A 120 PHE HE2 . 19422 1 119 . 1 1 11 11 PHE HZ H 1 7.254 0.000 . 1 1 . . A 120 PHE HZ . 19422 1 120 . 1 1 11 11 PHE CA C 13 60.444 0.041 . 1 2 . . A 120 PHE CA . 19422 1 121 . 1 1 11 11 PHE CB C 13 38.788 0.011 . 1 6 . . A 120 PHE CB . 19422 1 122 . 1 1 11 11 PHE CD1 C 13 132.165 0.039 . 3 14 . . A 120 PHE CD1 . 19422 1 123 . 1 1 11 11 PHE CD2 C 13 132.165 0.039 . 3 14 . . A 120 PHE CD2 . 19422 1 124 . 1 1 11 11 PHE CE1 C 13 131.530 0.127 . 3 6 . . A 120 PHE CE1 . 19422 1 125 . 1 1 11 11 PHE CE2 C 13 131.530 0.127 . 3 6 . . A 120 PHE CE2 . 19422 1 126 . 1 1 11 11 PHE CZ C 13 130.102 0.000 . 1 1 . . A 120 PHE CZ . 19422 1 127 . 1 1 11 11 PHE N N 15 117.618 0.011 . 1 10 . . A 120 PHE N . 19422 1 128 . 1 1 12 12 GLU H H 1 7.898 0.006 . 1 19 . . A 121 GLU H . 19422 1 129 . 1 1 12 12 GLU HA H 1 3.793 0.009 . 1 12 . . A 121 GLU HA . 19422 1 130 . 1 1 12 12 GLU HB2 H 1 2.203 0.021 . 2 8 . . A 121 GLU HB2 . 19422 1 131 . 1 1 12 12 GLU HB3 H 1 2.124 0.008 . 2 8 . . A 121 GLU HB3 . 19422 1 132 . 1 1 12 12 GLU HG2 H 1 2.486 0.007 . 2 8 . . A 121 GLU HG2 . 19422 1 133 . 1 1 12 12 GLU HG3 H 1 2.162 0.009 . 2 5 . . A 121 GLU HG3 . 19422 1 134 . 1 1 12 12 GLU C C 13 177.602 0.000 . 1 1 . . A 121 GLU C . 19422 1 135 . 1 1 12 12 GLU CA C 13 59.453 0.046 . 1 8 . . A 121 GLU CA . 19422 1 136 . 1 1 12 12 GLU CB C 13 29.815 0.078 . 1 7 . . A 121 GLU CB . 19422 1 137 . 1 1 12 12 GLU CG C 13 35.778 0.064 . 1 8 . . A 121 GLU CG . 19422 1 138 . 1 1 12 12 GLU N N 15 119.300 0.031 . 1 18 . . A 121 GLU N . 19422 1 139 . 1 1 13 13 VAL H H 1 7.668 0.007 . 1 22 . . A 122 VAL H . 19422 1 140 . 1 1 13 13 VAL HA H 1 3.939 0.011 . 1 15 . . A 122 VAL HA . 19422 1 141 . 1 1 13 13 VAL HB H 1 1.201 0.011 . 1 21 . . A 122 VAL HB . 19422 1 142 . 1 1 13 13 VAL HG11 H 1 0.225 0.023 . 2 35 . . A 122 VAL HG11 . 19422 1 143 . 1 1 13 13 VAL HG12 H 1 0.225 0.023 . 2 35 . . A 122 VAL HG12 . 19422 1 144 . 1 1 13 13 VAL HG13 H 1 0.225 0.023 . 2 35 . . A 122 VAL HG13 . 19422 1 145 . 1 1 13 13 VAL HG21 H 1 0.480 0.026 . 2 39 . . A 122 VAL HG21 . 19422 1 146 . 1 1 13 13 VAL HG22 H 1 0.480 0.026 . 2 39 . . A 122 VAL HG22 . 19422 1 147 . 1 1 13 13 VAL HG23 H 1 0.480 0.026 . 2 39 . . A 122 VAL HG23 . 19422 1 148 . 1 1 13 13 VAL C C 13 177.072 0.000 . 1 1 . . A 122 VAL C . 19422 1 149 . 1 1 13 13 VAL CA C 13 64.288 0.032 . 1 9 . . A 122 VAL CA . 19422 1 150 . 1 1 13 13 VAL CB C 13 33.050 0.073 . 1 13 . . A 122 VAL CB . 19422 1 151 . 1 1 13 13 VAL CG1 C 13 21.803 0.067 . 2 19 . . A 122 VAL CG1 . 19422 1 152 . 1 1 13 13 VAL CG2 C 13 20.817 0.062 . 2 22 . . A 122 VAL CG2 . 19422 1 153 . 1 1 13 13 VAL N N 15 112.645 0.092 . 1 20 . . A 122 VAL N . 19422 1 154 . 1 1 14 14 PHE H H 1 8.632 0.008 . 1 26 . . A 123 PHE H . 19422 1 155 . 1 1 14 14 PHE HA H 1 5.020 0.028 . 1 13 . . A 123 PHE HA . 19422 1 156 . 1 1 14 14 PHE HB2 H 1 3.842 0.012 . 2 18 . . A 123 PHE HB2 . 19422 1 157 . 1 1 14 14 PHE HB3 H 1 3.270 0.013 . 2 14 . . A 123 PHE HB3 . 19422 1 158 . 1 1 14 14 PHE HD1 H 1 7.407 0.016 . 3 27 . . A 123 PHE HD1 . 19422 1 159 . 1 1 14 14 PHE HD2 H 1 7.407 0.016 . 3 27 . . A 123 PHE HD2 . 19422 1 160 . 1 1 14 14 PHE HE1 H 1 6.920 0.012 . 3 26 . . A 123 PHE HE1 . 19422 1 161 . 1 1 14 14 PHE HE2 H 1 6.920 0.012 . 3 26 . . A 123 PHE HE2 . 19422 1 162 . 1 1 14 14 PHE HZ H 1 5.766 0.021 . 1 10 . . A 123 PHE HZ . 19422 1 163 . 1 1 14 14 PHE C C 13 177.796 0.000 . 1 1 . . A 123 PHE C . 19422 1 164 . 1 1 14 14 PHE CA C 13 56.368 0.064 . 1 8 . . A 123 PHE CA . 19422 1 165 . 1 1 14 14 PHE CB C 13 40.644 0.081 . 1 14 . . A 123 PHE CB . 19422 1 166 . 1 1 14 14 PHE CD1 C 13 131.722 0.069 . 3 16 . . A 123 PHE CD1 . 19422 1 167 . 1 1 14 14 PHE CD2 C 13 131.722 0.069 . 3 16 . . A 123 PHE CD2 . 19422 1 168 . 1 1 14 14 PHE CE1 C 13 131.512 0.055 . 3 18 . . A 123 PHE CE1 . 19422 1 169 . 1 1 14 14 PHE CE2 C 13 131.512 0.055 . 3 18 . . A 123 PHE CE2 . 19422 1 170 . 1 1 14 14 PHE CZ C 13 129.557 0.049 . 1 5 . . A 123 PHE CZ . 19422 1 171 . 1 1 14 14 PHE N N 15 116.335 0.059 . 1 23 . . A 123 PHE N . 19422 1 172 . 1 1 15 15 GLY H H 1 7.974 0.010 . 1 20 . . A 124 GLY H . 19422 1 173 . 1 1 15 15 GLY HA2 H 1 3.312 0.009 . 2 9 . . A 124 GLY HA2 . 19422 1 174 . 1 1 15 15 GLY HA3 H 1 3.822 0.011 . 2 13 . . A 124 GLY HA3 . 19422 1 175 . 1 1 15 15 GLY C C 13 174.159 0.000 . 1 1 . . A 124 GLY C . 19422 1 176 . 1 1 15 15 GLY CA C 13 46.478 0.092 . 1 13 . . A 124 GLY CA . 19422 1 177 . 1 1 15 15 GLY N N 15 112.227 0.070 . 1 16 . . A 124 GLY N . 19422 1 178 . 1 1 16 16 ASP H H 1 8.650 0.005 . 1 17 . . A 125 ASP H . 19422 1 179 . 1 1 16 16 ASP HA H 1 4.613 0.010 . 1 12 . . A 125 ASP HA . 19422 1 180 . 1 1 16 16 ASP HB2 H 1 2.801 0.007 . 2 12 . . A 125 ASP HB2 . 19422 1 181 . 1 1 16 16 ASP HB3 H 1 2.681 0.004 . 2 10 . . A 125 ASP HB3 . 19422 1 182 . 1 1 16 16 ASP C C 13 175.890 0.000 . 1 1 . . A 125 ASP C . 19422 1 183 . 1 1 16 16 ASP CA C 13 54.541 0.063 . 1 10 . . A 125 ASP CA . 19422 1 184 . 1 1 16 16 ASP CB C 13 40.610 0.062 . 1 8 . . A 125 ASP CB . 19422 1 185 . 1 1 16 16 ASP N N 15 124.513 0.025 . 1 16 . . A 125 ASP N . 19422 1 186 . 1 1 17 17 PHE H H 1 7.640 0.007 . 1 23 . . A 126 PHE H . 19422 1 187 . 1 1 17 17 PHE HA H 1 4.152 0.019 . 1 10 . . A 126 PHE HA . 19422 1 188 . 1 1 17 17 PHE HB2 H 1 3.050 0.005 . 2 7 . . A 126 PHE HB2 . 19422 1 189 . 1 1 17 17 PHE HB3 H 1 2.930 0.010 . 2 7 . . A 126 PHE HB3 . 19422 1 190 . 1 1 17 17 PHE HD1 H 1 6.645 0.008 . 3 31 . . A 126 PHE HD1 . 19422 1 191 . 1 1 17 17 PHE HD2 H 1 6.645 0.008 . 3 31 . . A 126 PHE HD2 . 19422 1 192 . 1 1 17 17 PHE HE1 H 1 6.037 0.019 . 3 25 . . A 126 PHE HE1 . 19422 1 193 . 1 1 17 17 PHE HE2 H 1 6.037 0.019 . 3 25 . . A 126 PHE HE2 . 19422 1 194 . 1 1 17 17 PHE HZ H 1 6.503 0.008 . 1 8 . . A 126 PHE HZ . 19422 1 195 . 1 1 17 17 PHE C C 13 173.533 0.000 . 1 1 . . A 126 PHE C . 19422 1 196 . 1 1 17 17 PHE CA C 13 58.831 0.076 . 1 6 . . A 126 PHE CA . 19422 1 197 . 1 1 17 17 PHE CB C 13 39.973 0.052 . 1 5 . . A 126 PHE CB . 19422 1 198 . 1 1 17 17 PHE CD1 C 13 131.172 0.039 . 3 21 . . A 126 PHE CD1 . 19422 1 199 . 1 1 17 17 PHE CD2 C 13 131.172 0.039 . 3 21 . . A 126 PHE CD2 . 19422 1 200 . 1 1 17 17 PHE CE1 C 13 131.127 0.044 . 3 14 . . A 126 PHE CE1 . 19422 1 201 . 1 1 17 17 PHE CE2 C 13 131.127 0.044 . 3 14 . . A 126 PHE CE2 . 19422 1 202 . 1 1 17 17 PHE CZ C 13 130.519 0.067 . 1 5 . . A 126 PHE CZ . 19422 1 203 . 1 1 17 17 PHE N N 15 121.949 0.044 . 1 21 . . A 126 PHE N . 19422 1 204 . 1 1 18 18 ASP H H 1 7.764 0.010 . 1 18 . . A 127 ASP H . 19422 1 205 . 1 1 18 18 ASP HA H 1 4.908 0.025 . 1 17 . . A 127 ASP HA . 19422 1 206 . 1 1 18 18 ASP HB2 H 1 2.638 0.010 . 2 10 . . A 127 ASP HB2 . 19422 1 207 . 1 1 18 18 ASP HB3 H 1 2.347 0.013 . 2 11 . . A 127 ASP HB3 . 19422 1 208 . 1 1 18 18 ASP CA C 13 48.718 0.061 . 1 9 . . A 127 ASP CA . 19422 1 209 . 1 1 18 18 ASP CB C 13 41.151 0.057 . 1 4 . . A 127 ASP CB . 19422 1 210 . 1 1 18 18 ASP N N 15 125.341 0.138 . 1 18 . . A 127 ASP N . 19422 1 211 . 1 1 19 19 PRO HA H 1 3.722 0.011 . 1 17 . . A 128 PRO HA . 19422 1 212 . 1 1 19 19 PRO HB2 H 1 2.244 0.025 . 2 15 . . A 128 PRO HB2 . 19422 1 213 . 1 1 19 19 PRO HB3 H 1 2.006 0.017 . 2 8 . . A 128 PRO HB3 . 19422 1 214 . 1 1 19 19 PRO HG2 H 1 1.691 0.014 . 2 4 . . A 128 PRO HG2 . 19422 1 215 . 1 1 19 19 PRO HG3 H 1 1.463 0.000 . 2 1 . . A 128 PRO HG3 . 19422 1 216 . 1 1 19 19 PRO HD2 H 1 3.565 0.009 . 1 19 . . A 128 PRO HD2 . 19422 1 217 . 1 1 19 19 PRO HD3 H 1 3.565 0.009 . 1 19 . . A 128 PRO HD3 . 19422 1 218 . 1 1 19 19 PRO C C 13 179.160 0.000 . 1 1 . . A 128 PRO C . 19422 1 219 . 1 1 19 19 PRO CA C 13 63.531 0.039 . 1 11 . . A 128 PRO CA . 19422 1 220 . 1 1 19 19 PRO CB C 13 32.580 0.078 . 1 14 . . A 128 PRO CB . 19422 1 221 . 1 1 19 19 PRO CD C 13 50.416 0.057 . 1 8 . . A 128 PRO CD . 19422 1 222 . 1 1 20 20 ASP H H 1 7.758 0.002 . 1 7 . . A 129 ASP H . 19422 1 223 . 1 1 20 20 ASP HA H 1 4.352 0.020 . 1 11 . . A 129 ASP HA . 19422 1 224 . 1 1 20 20 ASP HB2 H 1 2.728 0.007 . 2 5 . . A 129 ASP HB2 . 19422 1 225 . 1 1 20 20 ASP HB3 H 1 2.653 0.012 . 2 4 . . A 129 ASP HB3 . 19422 1 226 . 1 1 20 20 ASP C C 13 178.271 0.000 . 1 1 . . A 129 ASP C . 19422 1 227 . 1 1 20 20 ASP CA C 13 56.905 0.110 . 1 6 . . A 129 ASP CA . 19422 1 228 . 1 1 20 20 ASP CB C 13 39.712 0.090 . 1 5 . . A 129 ASP CB . 19422 1 229 . 1 1 20 20 ASP N N 15 117.916 0.020 . 1 6 . . A 129 ASP N . 19422 1 230 . 1 1 21 21 GLN H H 1 7.015 0.020 . 1 9 . . A 130 GLN H . 19422 1 231 . 1 1 21 21 GLN HA H 1 3.827 0.007 . 1 17 . . A 130 GLN HA . 19422 1 232 . 1 1 21 21 GLN HB2 H 1 1.418 0.011 . 2 13 . . A 130 GLN HB2 . 19422 1 233 . 1 1 21 21 GLN HB3 H 1 1.255 0.005 . 2 12 . . A 130 GLN HB3 . 19422 1 234 . 1 1 21 21 GLN HG2 H 1 1.700 0.010 . 2 14 . . A 130 GLN HG2 . 19422 1 235 . 1 1 21 21 GLN HG3 H 1 1.490 0.003 . 2 2 . . A 130 GLN HG3 . 19422 1 236 . 1 1 21 21 GLN C C 13 176.033 0.000 . 1 1 . . A 130 GLN C . 19422 1 237 . 1 1 21 21 GLN CA C 13 57.050 0.065 . 1 11 . . A 130 GLN CA . 19422 1 238 . 1 1 21 21 GLN CB C 13 27.825 0.078 . 1 12 . . A 130 GLN CB . 19422 1 239 . 1 1 21 21 GLN CG C 13 32.666 0.083 . 1 6 . . A 130 GLN CG . 19422 1 240 . 1 1 21 21 GLN N N 15 116.475 0.044 . 1 16 . . A 130 GLN N . 19422 1 241 . 1 1 22 22 TYR H H 1 6.769 0.013 . 1 23 . . A 131 TYR H . 19422 1 242 . 1 1 22 22 TYR HA H 1 4.716 0.009 . 1 16 . . A 131 TYR HA . 19422 1 243 . 1 1 22 22 TYR HB2 H 1 3.272 0.010 . 2 21 . . A 131 TYR HB2 . 19422 1 244 . 1 1 22 22 TYR HB3 H 1 2.521 0.009 . 2 18 . . A 131 TYR HB3 . 19422 1 245 . 1 1 22 22 TYR HD1 H 1 6.588 0.011 . 3 32 . . A 131 TYR HD1 . 19422 1 246 . 1 1 22 22 TYR HD2 H 1 6.588 0.011 . 3 32 . . A 131 TYR HD2 . 19422 1 247 . 1 1 22 22 TYR HE1 H 1 6.088 0.008 . 3 21 . . A 131 TYR HE1 . 19422 1 248 . 1 1 22 22 TYR HE2 H 1 6.088 0.008 . 3 21 . . A 131 TYR HE2 . 19422 1 249 . 1 1 22 22 TYR C C 13 174.868 0.000 . 1 1 . . A 131 TYR C . 19422 1 250 . 1 1 22 22 TYR CA C 13 57.346 0.073 . 1 10 . . A 131 TYR CA . 19422 1 251 . 1 1 22 22 TYR CB C 13 39.648 0.056 . 1 18 . . A 131 TYR CB . 19422 1 252 . 1 1 22 22 TYR CD1 C 13 132.648 0.050 . 3 18 . . A 131 TYR CD1 . 19422 1 253 . 1 1 22 22 TYR CD2 C 13 132.648 0.050 . 3 18 . . A 131 TYR CD2 . 19422 1 254 . 1 1 22 22 TYR CE1 C 13 119.148 0.034 . 3 14 . . A 131 TYR CE1 . 19422 1 255 . 1 1 22 22 TYR CE2 C 13 119.148 0.034 . 3 14 . . A 131 TYR CE2 . 19422 1 256 . 1 1 22 22 TYR N N 15 114.293 0.083 . 1 21 . . A 131 TYR N . 19422 1 257 . 1 1 23 23 GLU H H 1 6.833 0.008 . 1 20 . . A 132 GLU H . 19422 1 258 . 1 1 23 23 GLU HA H 1 3.928 0.012 . 1 13 . . A 132 GLU HA . 19422 1 259 . 1 1 23 23 GLU HB2 H 1 2.181 0.011 . 2 5 . . A 132 GLU HB2 . 19422 1 260 . 1 1 23 23 GLU HB3 H 1 2.078 0.017 . 2 8 . . A 132 GLU HB3 . 19422 1 261 . 1 1 23 23 GLU HG2 H 1 2.435 0.014 . 2 10 . . A 132 GLU HG2 . 19422 1 262 . 1 1 23 23 GLU HG3 H 1 2.379 0.009 . 2 4 . . A 132 GLU HG3 . 19422 1 263 . 1 1 23 23 GLU C C 13 178.378 0.000 . 1 1 . . A 132 GLU C . 19422 1 264 . 1 1 23 23 GLU CA C 13 60.171 0.055 . 1 8 . . A 132 GLU CA . 19422 1 265 . 1 1 23 23 GLU CB C 13 30.065 0.031 . 1 5 . . A 132 GLU CB . 19422 1 266 . 1 1 23 23 GLU CG C 13 36.064 0.031 . 1 5 . . A 132 GLU CG . 19422 1 267 . 1 1 23 23 GLU N N 15 119.006 0.024 . 1 19 . . A 132 GLU N . 19422 1 268 . 1 1 24 24 GLU H H 1 8.611 0.007 . 1 24 . . A 133 GLU H . 19422 1 269 . 1 1 24 24 GLU HA H 1 4.022 0.010 . 1 11 . . A 133 GLU HA . 19422 1 270 . 1 1 24 24 GLU HB2 H 1 1.933 0.009 . 1 12 . . A 133 GLU HB2 . 19422 1 271 . 1 1 24 24 GLU HB3 H 1 1.933 0.009 . 1 12 . . A 133 GLU HB3 . 19422 1 272 . 1 1 24 24 GLU HG3 H 1 2.212 0.012 . 2 9 . . A 133 GLU HG3 . 19422 1 273 . 1 1 24 24 GLU C C 13 177.728 0.000 . 1 1 . . A 133 GLU C . 19422 1 274 . 1 1 24 24 GLU CA C 13 59.325 0.073 . 1 4 . . A 133 GLU CA . 19422 1 275 . 1 1 24 24 GLU CB C 13 28.294 0.066 . 1 8 . . A 133 GLU CB . 19422 1 276 . 1 1 24 24 GLU CG C 13 35.849 0.024 . 1 5 . . A 133 GLU CG . 19422 1 277 . 1 1 24 24 GLU N N 15 119.319 0.058 . 1 21 . . A 133 GLU N . 19422 1 278 . 1 1 25 25 GLU H H 1 8.094 0.006 . 1 19 . . A 134 GLU H . 19422 1 279 . 1 1 25 25 GLU HA H 1 3.826 0.004 . 1 9 . . A 134 GLU HA . 19422 1 280 . 1 1 25 25 GLU HB2 H 1 2.045 0.021 . 1 6 . . A 134 GLU HB2 . 19422 1 281 . 1 1 25 25 GLU HB3 H 1 2.045 0.021 . 1 6 . . A 134 GLU HB3 . 19422 1 282 . 1 1 25 25 GLU HG3 H 1 2.196 0.009 . 2 5 . . A 134 GLU HG3 . 19422 1 283 . 1 1 25 25 GLU C C 13 177.780 0.000 . 1 1 . . A 134 GLU C . 19422 1 284 . 1 1 25 25 GLU CA C 13 59.062 0.087 . 1 5 . . A 134 GLU CA . 19422 1 285 . 1 1 25 25 GLU CB C 13 28.532 0.021 . 1 3 . . A 134 GLU CB . 19422 1 286 . 1 1 25 25 GLU N N 15 122.908 0.078 . 1 18 . . A 134 GLU N . 19422 1 287 . 1 1 26 26 VAL H H 1 8.085 0.016 . 1 19 . . A 135 VAL H . 19422 1 288 . 1 1 26 26 VAL HA H 1 3.342 0.007 . 1 22 . . A 135 VAL HA . 19422 1 289 . 1 1 26 26 VAL HB H 1 2.198 0.014 . 1 18 . . A 135 VAL HB . 19422 1 290 . 1 1 26 26 VAL HG11 H 1 0.643 0.009 . 2 46 . . A 135 VAL HG11 . 19422 1 291 . 1 1 26 26 VAL HG12 H 1 0.643 0.009 . 2 46 . . A 135 VAL HG12 . 19422 1 292 . 1 1 26 26 VAL HG13 H 1 0.643 0.009 . 2 46 . . A 135 VAL HG13 . 19422 1 293 . 1 1 26 26 VAL HG21 H 1 1.040 0.010 . 2 46 . . A 135 VAL HG21 . 19422 1 294 . 1 1 26 26 VAL HG22 H 1 1.040 0.010 . 2 46 . . A 135 VAL HG22 . 19422 1 295 . 1 1 26 26 VAL HG23 H 1 1.040 0.010 . 2 46 . . A 135 VAL HG23 . 19422 1 296 . 1 1 26 26 VAL C C 13 177.633 0.000 . 1 1 . . A 135 VAL C . 19422 1 297 . 1 1 26 26 VAL CA C 13 65.657 0.037 . 1 14 . . A 135 VAL CA . 19422 1 298 . 1 1 26 26 VAL CB C 13 31.449 0.056 . 1 5 . . A 135 VAL CB . 19422 1 299 . 1 1 26 26 VAL CG1 C 13 21.144 0.056 . 2 21 . . A 135 VAL CG1 . 19422 1 300 . 1 1 26 26 VAL CG2 C 13 22.792 0.045 . 2 21 . . A 135 VAL CG2 . 19422 1 301 . 1 1 26 26 VAL N N 15 118.079 0.028 . 1 16 . . A 135 VAL N . 19422 1 302 . 1 1 27 27 ARG H H 1 7.456 0.011 . 1 21 . . A 136 ARG H . 19422 1 303 . 1 1 27 27 ARG HA H 1 3.125 0.025 . 1 31 . . A 136 ARG HA . 19422 1 304 . 1 1 27 27 ARG HB2 H 1 1.786 0.009 . 2 12 . . A 136 ARG HB2 . 19422 1 305 . 1 1 27 27 ARG HB3 H 1 1.767 0.014 . 2 9 . . A 136 ARG HB3 . 19422 1 306 . 1 1 27 27 ARG HG2 H 1 1.507 0.008 . 2 14 . . A 136 ARG HG2 . 19422 1 307 . 1 1 27 27 ARG HG3 H 1 1.390 0.021 . 2 13 . . A 136 ARG HG3 . 19422 1 308 . 1 1 27 27 ARG HD2 H 1 3.861 0.012 . 1 6 . . A 136 ARG HD2 . 19422 1 309 . 1 1 27 27 ARG HD3 H 1 3.861 0.012 . 1 6 . . A 136 ARG HD3 . 19422 1 310 . 1 1 27 27 ARG C C 13 179.034 0.000 . 1 1 . . A 136 ARG C . 19422 1 311 . 1 1 27 27 ARG CA C 13 59.253 0.056 . 1 18 . . A 136 ARG CA . 19422 1 312 . 1 1 27 27 ARG CB C 13 29.856 0.091 . 1 13 . . A 136 ARG CB . 19422 1 313 . 1 1 27 27 ARG CG C 13 27.521 0.099 . 1 14 . . A 136 ARG CG . 19422 1 314 . 1 1 27 27 ARG CD C 13 43.268 0.000 . 1 2 . . A 136 ARG CD . 19422 1 315 . 1 1 27 27 ARG N N 15 117.865 0.031 . 1 17 . . A 136 ARG N . 19422 1 316 . 1 1 28 28 GLU H H 1 8.517 0.008 . 1 24 . . A 137 GLU H . 19422 1 317 . 1 1 28 28 GLU HA H 1 3.714 0.009 . 1 12 . . A 137 GLU HA . 19422 1 318 . 1 1 28 28 GLU HB2 H 1 1.949 0.006 . 2 8 . . A 137 GLU HB2 . 19422 1 319 . 1 1 28 28 GLU HB3 H 1 1.825 0.012 . 2 7 . . A 137 GLU HB3 . 19422 1 320 . 1 1 28 28 GLU HG2 H 1 2.236 0.005 . 2 7 . . A 137 GLU HG2 . 19422 1 321 . 1 1 28 28 GLU HG3 H 1 2.063 0.004 . 2 8 . . A 137 GLU HG3 . 19422 1 322 . 1 1 28 28 GLU C C 13 178.690 0.000 . 1 1 . . A 137 GLU C . 19422 1 323 . 1 1 28 28 GLU CA C 13 59.274 0.047 . 1 9 . . A 137 GLU CA . 19422 1 324 . 1 1 28 28 GLU CB C 13 29.360 0.062 . 1 5 . . A 137 GLU CB . 19422 1 325 . 1 1 28 28 GLU CG C 13 35.718 0.061 . 1 8 . . A 137 GLU CG . 19422 1 326 . 1 1 28 28 GLU N N 15 120.727 0.031 . 1 20 . . A 137 GLU N . 19422 1 327 . 1 1 29 29 ARG H H 1 8.090 0.006 . 1 23 . . A 138 ARG H . 19422 1 328 . 1 1 29 29 ARG HA H 1 3.567 0.014 . 1 11 . . A 138 ARG HA . 19422 1 329 . 1 1 29 29 ARG HB2 H 1 1.530 0.008 . 2 4 . . A 138 ARG HB2 . 19422 1 330 . 1 1 29 29 ARG HB3 H 1 0.942 0.001 . 2 4 . . A 138 ARG HB3 . 19422 1 331 . 1 1 29 29 ARG HG2 H 1 -0.035 0.024 . 2 5 . . A 138 ARG HG2 . 19422 1 332 . 1 1 29 29 ARG HG3 H 1 -0.255 0.017 . 2 4 . . A 138 ARG HG3 . 19422 1 333 . 1 1 29 29 ARG HD2 H 1 2.818 0.006 . 1 8 . . A 138 ARG HD2 . 19422 1 334 . 1 1 29 29 ARG HD3 H 1 2.818 0.006 . 1 8 . . A 138 ARG HD3 . 19422 1 335 . 1 1 29 29 ARG HE H 1 6.932 0.004 . 1 8 . . A 138 ARG HE . 19422 1 336 . 1 1 29 29 ARG HH11 H 1 7.306 0.018 . 2 2 . . A 138 ARG HH11 . 19422 1 337 . 1 1 29 29 ARG HH21 H 1 6.276 0.000 . 2 1 . . A 138 ARG HH21 . 19422 1 338 . 1 1 29 29 ARG C C 13 178.897 0.000 . 1 1 . . A 138 ARG C . 19422 1 339 . 1 1 29 29 ARG CA C 13 58.754 0.041 . 1 11 . . A 138 ARG CA . 19422 1 340 . 1 1 29 29 ARG CB C 13 29.960 0.049 . 1 2 . . A 138 ARG CB . 19422 1 341 . 1 1 29 29 ARG CG C 13 25.269 0.000 . 1 1 . . A 138 ARG CG . 19422 1 342 . 1 1 29 29 ARG CD C 13 44.563 0.044 . 1 7 . . A 138 ARG CD . 19422 1 343 . 1 1 29 29 ARG N N 15 115.311 0.061 . 1 20 . . A 138 ARG N . 19422 1 344 . 1 1 29 29 ARG NE N 15 85.445 0.015 . 1 7 . . A 138 ARG NE . 19422 1 345 . 1 1 30 30 TRP H H 1 7.805 0.013 . 1 18 . . A 139 TRP H . 19422 1 346 . 1 1 30 30 TRP HA H 1 5.078 0.009 . 1 15 . . A 139 TRP HA . 19422 1 347 . 1 1 30 30 TRP HB2 H 1 3.505 0.007 . 2 17 . . A 139 TRP HB2 . 19422 1 348 . 1 1 30 30 TRP HB3 H 1 2.643 0.012 . 2 14 . . A 139 TRP HB3 . 19422 1 349 . 1 1 30 30 TRP HD1 H 1 6.651 0.004 . 1 14 . . A 139 TRP HD1 . 19422 1 350 . 1 1 30 30 TRP HE1 H 1 9.241 0.014 . 1 9 . . A 139 TRP HE1 . 19422 1 351 . 1 1 30 30 TRP HE3 H 1 6.786 0.012 . 1 15 . . A 139 TRP HE3 . 19422 1 352 . 1 1 30 30 TRP HZ2 H 1 7.101 0.018 . 1 13 . . A 139 TRP HZ2 . 19422 1 353 . 1 1 30 30 TRP HZ3 H 1 7.108 0.009 . 1 17 . . A 139 TRP HZ3 . 19422 1 354 . 1 1 30 30 TRP HH2 H 1 7.039 0.010 . 1 20 . . A 139 TRP HH2 . 19422 1 355 . 1 1 30 30 TRP C C 13 177.169 0.000 . 1 1 . . A 139 TRP C . 19422 1 356 . 1 1 30 30 TRP CA C 13 56.174 0.045 . 1 8 . . A 139 TRP CA . 19422 1 357 . 1 1 30 30 TRP CB C 13 28.194 0.067 . 1 15 . . A 139 TRP CB . 19422 1 358 . 1 1 30 30 TRP CD1 C 13 125.804 0.042 . 1 9 . . A 139 TRP CD1 . 19422 1 359 . 1 1 30 30 TRP CE3 C 13 120.148 0.049 . 1 8 . . A 139 TRP CE3 . 19422 1 360 . 1 1 30 30 TRP CZ2 C 13 114.040 0.056 . 1 9 . . A 139 TRP CZ2 . 19422 1 361 . 1 1 30 30 TRP CZ3 C 13 121.114 0.078 . 1 9 . . A 139 TRP CZ3 . 19422 1 362 . 1 1 30 30 TRP CH2 C 13 123.224 0.060 . 1 12 . . A 139 TRP CH2 . 19422 1 363 . 1 1 30 30 TRP N N 15 114.241 0.083 . 1 17 . . A 139 TRP N . 19422 1 364 . 1 1 30 30 TRP NE1 N 15 127.829 0.145 . 1 7 . . A 139 TRP NE1 . 19422 1 365 . 1 1 31 31 GLY H H 1 7.639 0.012 . 1 19 . . A 140 GLY H . 19422 1 366 . 1 1 31 31 GLY HA2 H 1 2.813 0.016 . 2 11 . . A 140 GLY HA2 . 19422 1 367 . 1 1 31 31 GLY HA3 H 1 3.651 0.010 . 2 16 . . A 140 GLY HA3 . 19422 1 368 . 1 1 31 31 GLY C C 13 173.518 0.000 . 1 1 . . A 140 GLY C . 19422 1 369 . 1 1 31 31 GLY CA C 13 46.717 0.093 . 1 14 . . A 140 GLY CA . 19422 1 370 . 1 1 31 31 GLY N N 15 110.185 0.037 . 1 16 . . A 140 GLY N . 19422 1 371 . 1 1 32 32 ASN H H 1 8.387 0.014 . 1 21 . . A 141 ASN H . 19422 1 372 . 1 1 32 32 ASN HA H 1 5.069 0.005 . 1 13 . . A 141 ASN HA . 19422 1 373 . 1 1 32 32 ASN HB2 H 1 2.905 0.007 . 2 11 . . A 141 ASN HB2 . 19422 1 374 . 1 1 32 32 ASN HB3 H 1 2.780 0.014 . 2 8 . . A 141 ASN HB3 . 19422 1 375 . 1 1 32 32 ASN HD21 H 1 7.529 0.003 . 2 6 . . A 141 ASN HD21 . 19422 1 376 . 1 1 32 32 ASN HD22 H 1 6.871 0.004 . 2 4 . . A 141 ASN HD22 . 19422 1 377 . 1 1 32 32 ASN C C 13 175.838 0.000 . 1 1 . . A 141 ASN C . 19422 1 378 . 1 1 32 32 ASN CA C 13 52.249 0.062 . 1 7 . . A 141 ASN CA . 19422 1 379 . 1 1 32 32 ASN CB C 13 38.104 0.071 . 1 8 . . A 141 ASN CB . 19422 1 380 . 1 1 32 32 ASN N N 15 116.211 0.044 . 1 16 . . A 141 ASN N . 19422 1 381 . 1 1 32 32 ASN ND2 N 15 112.532 0.009 . 1 8 . . A 141 ASN ND2 . 19422 1 382 . 1 1 33 33 THR H H 1 7.907 0.006 . 1 22 . . A 142 THR H . 19422 1 383 . 1 1 33 33 THR HA H 1 4.704 0.010 . 1 13 . . A 142 THR HA . 19422 1 384 . 1 1 33 33 THR HB H 1 4.787 0.007 . 1 17 . . A 142 THR HB . 19422 1 385 . 1 1 33 33 THR HG21 H 1 1.504 0.009 . 1 19 . . A 142 THR HG21 . 19422 1 386 . 1 1 33 33 THR HG22 H 1 1.504 0.009 . 1 19 . . A 142 THR HG22 . 19422 1 387 . 1 1 33 33 THR HG23 H 1 1.504 0.009 . 1 19 . . A 142 THR HG23 . 19422 1 388 . 1 1 33 33 THR C C 13 175.832 0.000 . 1 1 . . A 142 THR C . 19422 1 389 . 1 1 33 33 THR CA C 13 61.180 0.076 . 1 10 . . A 142 THR CA . 19422 1 390 . 1 1 33 33 THR CB C 13 72.857 0.085 . 1 8 . . A 142 THR CB . 19422 1 391 . 1 1 33 33 THR CG2 C 13 21.469 0.069 . 1 7 . . A 142 THR CG2 . 19422 1 392 . 1 1 33 33 THR N N 15 110.347 0.093 . 1 20 . . A 142 THR N . 19422 1 393 . 1 1 34 34 ASP H H 1 8.985 0.007 . 1 17 . . A 143 ASP H . 19422 1 394 . 1 1 34 34 ASP HA H 1 4.565 0.005 . 1 15 . . A 143 ASP HA . 19422 1 395 . 1 1 34 34 ASP HB2 H 1 2.729 0.006 . 1 8 . . A 143 ASP HB2 . 19422 1 396 . 1 1 34 34 ASP HB3 H 1 2.729 0.006 . 1 8 . . A 143 ASP HB3 . 19422 1 397 . 1 1 34 34 ASP C C 13 178.225 0.000 . 1 1 . . A 143 ASP C . 19422 1 398 . 1 1 34 34 ASP CA C 13 57.387 0.065 . 1 8 . . A 143 ASP CA . 19422 1 399 . 1 1 34 34 ASP CB C 13 40.346 0.002 . 1 2 . . A 143 ASP CB . 19422 1 400 . 1 1 34 34 ASP N N 15 123.392 0.064 . 1 15 . . A 143 ASP N . 19422 1 401 . 1 1 35 35 ALA H H 1 8.476 0.017 . 1 18 . . A 144 ALA H . 19422 1 402 . 1 1 35 35 ALA HA H 1 3.963 0.011 . 1 17 . . A 144 ALA HA . 19422 1 403 . 1 1 35 35 ALA HB1 H 1 0.711 0.016 . 1 13 . . A 144 ALA HB1 . 19422 1 404 . 1 1 35 35 ALA HB2 H 1 0.711 0.016 . 1 13 . . A 144 ALA HB2 . 19422 1 405 . 1 1 35 35 ALA HB3 H 1 0.711 0.016 . 1 13 . . A 144 ALA HB3 . 19422 1 406 . 1 1 35 35 ALA C C 13 179.688 0.000 . 1 1 . . A 144 ALA C . 19422 1 407 . 1 1 35 35 ALA CA C 13 55.136 0.081 . 1 11 . . A 144 ALA CA . 19422 1 408 . 1 1 35 35 ALA CB C 13 17.566 0.046 . 1 8 . . A 144 ALA CB . 19422 1 409 . 1 1 35 35 ALA N N 15 122.309 0.168 . 1 16 . . A 144 ALA N . 19422 1 410 . 1 1 36 36 TYR H H 1 8.432 0.019 . 1 19 . . A 145 TYR H . 19422 1 411 . 1 1 36 36 TYR HA H 1 4.283 0.012 . 1 16 . . A 145 TYR HA . 19422 1 412 . 1 1 36 36 TYR HB2 H 1 3.223 0.012 . 2 16 . . A 145 TYR HB2 . 19422 1 413 . 1 1 36 36 TYR HB3 H 1 3.006 0.008 . 2 19 . . A 145 TYR HB3 . 19422 1 414 . 1 1 36 36 TYR HD1 H 1 6.907 0.008 . 3 35 . . A 145 TYR HD1 . 19422 1 415 . 1 1 36 36 TYR HD2 H 1 6.907 0.008 . 3 35 . . A 145 TYR HD2 . 19422 1 416 . 1 1 36 36 TYR HE1 H 1 6.856 0.007 . 3 39 . . A 145 TYR HE1 . 19422 1 417 . 1 1 36 36 TYR HE2 H 1 6.856 0.007 . 3 39 . . A 145 TYR HE2 . 19422 1 418 . 1 1 36 36 TYR C C 13 177.433 0.000 . 1 1 . . A 145 TYR C . 19422 1 419 . 1 1 36 36 TYR CA C 13 62.243 0.058 . 1 11 . . A 145 TYR CA . 19422 1 420 . 1 1 36 36 TYR CB C 13 40.171 0.117 . 1 13 . . A 145 TYR CB . 19422 1 421 . 1 1 36 36 TYR CD1 C 13 133.679 0.028 . 3 23 . . A 145 TYR CD1 . 19422 1 422 . 1 1 36 36 TYR CD2 C 13 133.679 0.028 . 3 23 . . A 145 TYR CD2 . 19422 1 423 . 1 1 36 36 TYR CE1 C 13 117.990 0.036 . 3 24 . . A 145 TYR CE1 . 19422 1 424 . 1 1 36 36 TYR CE2 C 13 117.990 0.036 . 3 24 . . A 145 TYR CE2 . 19422 1 425 . 1 1 36 36 TYR N N 15 117.438 0.052 . 1 17 . . A 145 TYR N . 19422 1 426 . 1 1 37 37 ARG H H 1 7.787 0.011 . 1 25 . . A 146 ARG H . 19422 1 427 . 1 1 37 37 ARG HA H 1 3.847 0.012 . 1 9 . . A 146 ARG HA . 19422 1 428 . 1 1 37 37 ARG HB2 H 1 2.146 0.014 . 2 11 . . A 146 ARG HB2 . 19422 1 429 . 1 1 37 37 ARG HB3 H 1 2.083 0.009 . 2 9 . . A 146 ARG HB3 . 19422 1 430 . 1 1 37 37 ARG HG2 H 1 1.948 0.006 . 2 12 . . A 146 ARG HG2 . 19422 1 431 . 1 1 37 37 ARG HG3 H 1 1.689 0.006 . 2 11 . . A 146 ARG HG3 . 19422 1 432 . 1 1 37 37 ARG HD2 H 1 3.332 0.014 . 2 10 . . A 146 ARG HD2 . 19422 1 433 . 1 1 37 37 ARG HD3 H 1 3.293 0.003 . 2 3 . . A 146 ARG HD3 . 19422 1 434 . 1 1 37 37 ARG C C 13 179.450 0.000 . 1 1 . . A 146 ARG C . 19422 1 435 . 1 1 37 37 ARG CA C 13 60.242 0.075 . 1 6 . . A 146 ARG CA . 19422 1 436 . 1 1 37 37 ARG CB C 13 30.115 0.076 . 1 9 . . A 146 ARG CB . 19422 1 437 . 1 1 37 37 ARG CG C 13 28.060 0.044 . 1 10 . . A 146 ARG CG . 19422 1 438 . 1 1 37 37 ARG CD C 13 43.068 0.095 . 1 9 . . A 146 ARG CD . 19422 1 439 . 1 1 37 37 ARG N N 15 119.518 0.034 . 1 21 . . A 146 ARG N . 19422 1 440 . 1 1 38 38 GLN H H 1 8.960 0.023 . 1 28 . . A 147 GLN H . 19422 1 441 . 1 1 38 38 GLN HA H 1 4.101 0.021 . 1 14 . . A 147 GLN HA . 19422 1 442 . 1 1 38 38 GLN HB2 H 1 2.378 0.009 . 2 15 . . A 147 GLN HB2 . 19422 1 443 . 1 1 38 38 GLN HB3 H 1 2.189 0.019 . 2 9 . . A 147 GLN HB3 . 19422 1 444 . 1 1 38 38 GLN HG2 H 1 2.675 0.007 . 2 12 . . A 147 GLN HG2 . 19422 1 445 . 1 1 38 38 GLN HG3 H 1 2.386 0.009 . 2 6 . . A 147 GLN HG3 . 19422 1 446 . 1 1 38 38 GLN HE21 H 1 7.371 0.003 . 2 3 . . A 147 GLN HE21 . 19422 1 447 . 1 1 38 38 GLN HE22 H 1 6.846 0.006 . 2 4 . . A 147 GLN HE22 . 19422 1 448 . 1 1 38 38 GLN C C 13 178.807 0.000 . 1 1 . . A 147 GLN C . 19422 1 449 . 1 1 38 38 GLN CA C 13 59.183 0.019 . 1 8 . . A 147 GLN CA . 19422 1 450 . 1 1 38 38 GLN CB C 13 28.878 0.128 . 1 8 . . A 147 GLN CB . 19422 1 451 . 1 1 38 38 GLN CG C 13 34.360 0.057 . 1 9 . . A 147 GLN CG . 19422 1 452 . 1 1 38 38 GLN N N 15 118.457 0.168 . 1 25 . . A 147 GLN N . 19422 1 453 . 1 1 38 38 GLN NE2 N 15 110.363 0.010 . 1 6 . . A 147 GLN NE2 . 19422 1 454 . 1 1 39 39 SER H H 1 8.604 0.012 . 1 25 . . A 148 SER H . 19422 1 455 . 1 1 39 39 SER HA H 1 4.979 0.014 . 1 23 . . A 148 SER HA . 19422 1 456 . 1 1 39 39 SER HB2 H 1 4.449 0.008 . 2 17 . . A 148 SER HB2 . 19422 1 457 . 1 1 39 39 SER HB3 H 1 4.418 0.022 . 2 9 . . A 148 SER HB3 . 19422 1 458 . 1 1 39 39 SER C C 13 178.074 0.000 . 1 1 . . A 148 SER C . 19422 1 459 . 1 1 39 39 SER CA C 13 61.511 0.069 . 1 12 . . A 148 SER CA . 19422 1 460 . 1 1 39 39 SER CB C 13 63.392 0.057 . 1 13 . . A 148 SER CB . 19422 1 461 . 1 1 39 39 SER N N 15 115.758 0.042 . 1 22 . . A 148 SER N . 19422 1 462 . 1 1 40 40 LYS H H 1 8.405 0.009 . 1 18 . . A 149 LYS H . 19422 1 463 . 1 1 40 40 LYS HA H 1 4.022 0.034 . 1 9 . . A 149 LYS HA . 19422 1 464 . 1 1 40 40 LYS HB2 H 1 1.696 0.014 . 2 8 . . A 149 LYS HB2 . 19422 1 465 . 1 1 40 40 LYS HB3 H 1 1.641 0.006 . 2 5 . . A 149 LYS HB3 . 19422 1 466 . 1 1 40 40 LYS HG2 H 1 1.183 0.016 . 2 11 . . A 149 LYS HG2 . 19422 1 467 . 1 1 40 40 LYS HG3 H 1 1.202 0.011 . 2 3 . . A 149 LYS HG3 . 19422 1 468 . 1 1 40 40 LYS HD2 H 1 1.638 0.017 . 2 2 . . A 149 LYS HD2 . 19422 1 469 . 1 1 40 40 LYS HD3 H 1 1.611 0.005 . 2 7 . . A 149 LYS HD3 . 19422 1 470 . 1 1 40 40 LYS HE2 H 1 3.002 0.009 . 2 12 . . A 149 LYS HE2 . 19422 1 471 . 1 1 40 40 LYS HE3 H 1 2.926 0.013 . 2 9 . . A 149 LYS HE3 . 19422 1 472 . 1 1 40 40 LYS C C 13 178.788 0.000 . 1 1 . . A 149 LYS C . 19422 1 473 . 1 1 40 40 LYS CA C 13 58.707 0.024 . 1 4 . . A 149 LYS CA . 19422 1 474 . 1 1 40 40 LYS CB C 13 31.465 0.018 . 1 6 . . A 149 LYS CB . 19422 1 475 . 1 1 40 40 LYS CG C 13 23.928 0.010 . 1 5 . . A 149 LYS CG . 19422 1 476 . 1 1 40 40 LYS CD C 13 28.483 0.049 . 1 3 . . A 149 LYS CD . 19422 1 477 . 1 1 40 40 LYS CE C 13 41.722 0.025 . 1 9 . . A 149 LYS CE . 19422 1 478 . 1 1 40 40 LYS N N 15 125.190 0.064 . 1 16 . . A 149 LYS N . 19422 1 479 . 1 1 41 41 GLU H H 1 7.509 0.009 . 1 21 . . A 150 GLU H . 19422 1 480 . 1 1 41 41 GLU HA H 1 4.023 0.007 . 1 13 . . A 150 GLU HA . 19422 1 481 . 1 1 41 41 GLU HB2 H 1 2.132 0.014 . 2 9 . . A 150 GLU HB2 . 19422 1 482 . 1 1 41 41 GLU HB3 H 1 2.082 0.013 . 2 8 . . A 150 GLU HB3 . 19422 1 483 . 1 1 41 41 GLU HG2 H 1 2.410 0.008 . 2 15 . . A 150 GLU HG2 . 19422 1 484 . 1 1 41 41 GLU HG3 H 1 2.227 0.008 . 2 8 . . A 150 GLU HG3 . 19422 1 485 . 1 1 41 41 GLU C C 13 179.065 0.000 . 1 1 . . A 150 GLU C . 19422 1 486 . 1 1 41 41 GLU CA C 13 58.880 0.056 . 1 5 . . A 150 GLU CA . 19422 1 487 . 1 1 41 41 GLU CB C 13 29.660 0.067 . 1 10 . . A 150 GLU CB . 19422 1 488 . 1 1 41 41 GLU CG C 13 36.080 0.071 . 1 11 . . A 150 GLU CG . 19422 1 489 . 1 1 41 41 GLU N N 15 118.050 0.086 . 1 19 . . A 150 GLU N . 19422 1 490 . 1 1 42 42 LYS H H 1 8.296 0.007 . 1 20 . . A 151 LYS H . 19422 1 491 . 1 1 42 42 LYS HA H 1 3.782 0.016 . 1 20 . . A 151 LYS HA . 19422 1 492 . 1 1 42 42 LYS HB2 H 1 1.730 0.017 . 2 15 . . A 151 LYS HB2 . 19422 1 493 . 1 1 42 42 LYS HB3 H 1 1.500 0.017 . 2 6 . . A 151 LYS HB3 . 19422 1 494 . 1 1 42 42 LYS HG2 H 1 1.417 0.015 . 2 11 . . A 151 LYS HG2 . 19422 1 495 . 1 1 42 42 LYS HG3 H 1 1.189 0.009 . 2 13 . . A 151 LYS HG3 . 19422 1 496 . 1 1 42 42 LYS HD2 H 1 1.385 0.007 . 2 7 . . A 151 LYS HD2 . 19422 1 497 . 1 1 42 42 LYS HD3 H 1 1.403 0.012 . 2 10 . . A 151 LYS HD3 . 19422 1 498 . 1 1 42 42 LYS HE2 H 1 2.618 0.006 . 2 10 . . A 151 LYS HE2 . 19422 1 499 . 1 1 42 42 LYS HE3 H 1 2.625 0.002 . 2 7 . . A 151 LYS HE3 . 19422 1 500 . 1 1 42 42 LYS C C 13 178.865 0.000 . 1 1 . . A 151 LYS C . 19422 1 501 . 1 1 42 42 LYS CA C 13 59.365 0.080 . 1 9 . . A 151 LYS CA . 19422 1 502 . 1 1 42 42 LYS CB C 13 32.923 0.050 . 1 7 . . A 151 LYS CB . 19422 1 503 . 1 1 42 42 LYS CG C 13 24.551 0.082 . 1 13 . . A 151 LYS CG . 19422 1 504 . 1 1 42 42 LYS CD C 13 28.660 0.042 . 1 12 . . A 151 LYS CD . 19422 1 505 . 1 1 42 42 LYS CE C 13 41.486 0.047 . 1 8 . . A 151 LYS CE . 19422 1 506 . 1 1 42 42 LYS N N 15 118.439 0.076 . 1 18 . . A 151 LYS N . 19422 1 507 . 1 1 43 43 THR H H 1 8.304 0.006 . 1 17 . . A 152 THR H . 19422 1 508 . 1 1 43 43 THR HA H 1 4.407 0.014 . 1 14 . . A 152 THR HA . 19422 1 509 . 1 1 43 43 THR HB H 1 3.059 0.023 . 1 4 . . A 152 THR HB . 19422 1 510 . 1 1 43 43 THR HG21 H 1 1.522 0.008 . 1 23 . . A 152 THR HG21 . 19422 1 511 . 1 1 43 43 THR HG22 H 1 1.522 0.008 . 1 23 . . A 152 THR HG22 . 19422 1 512 . 1 1 43 43 THR HG23 H 1 1.522 0.008 . 1 23 . . A 152 THR HG23 . 19422 1 513 . 1 1 43 43 THR CA C 13 63.772 0.023 . 1 4 . . A 152 THR CA . 19422 1 514 . 1 1 43 43 THR CB C 13 70.040 0.008 . 1 2 . . A 152 THR CB . 19422 1 515 . 1 1 43 43 THR CG2 C 13 21.566 0.043 . 1 13 . . A 152 THR CG2 . 19422 1 516 . 1 1 43 43 THR N N 15 106.470 0.133 . 1 15 . . A 152 THR N . 19422 1 517 . 1 1 44 44 ALA H H 1 7.318 0.023 . 1 18 . . A 153 ALA H . 19422 1 518 . 1 1 44 44 ALA HA H 1 4.252 0.013 . 1 8 . . A 153 ALA HA . 19422 1 519 . 1 1 44 44 ALA HB1 H 1 1.524 0.012 . 1 13 . . A 153 ALA HB1 . 19422 1 520 . 1 1 44 44 ALA HB2 H 1 1.524 0.012 . 1 13 . . A 153 ALA HB2 . 19422 1 521 . 1 1 44 44 ALA HB3 H 1 1.524 0.012 . 1 13 . . A 153 ALA HB3 . 19422 1 522 . 1 1 44 44 ALA C C 13 178.775 0.000 . 1 1 . . A 153 ALA C . 19422 1 523 . 1 1 44 44 ALA CA C 13 54.906 0.071 . 1 7 . . A 153 ALA CA . 19422 1 524 . 1 1 44 44 ALA CB C 13 18.604 0.029 . 1 6 . . A 153 ALA CB . 19422 1 525 . 1 1 44 44 ALA N N 15 123.491 0.093 . 1 17 . . A 153 ALA N . 19422 1 526 . 1 1 45 45 SER H H 1 7.295 0.018 . 1 17 . . A 154 SER H . 19422 1 527 . 1 1 45 45 SER HA H 1 4.569 0.001 . 1 2 . . A 154 SER HA . 19422 1 528 . 1 1 45 45 SER HB2 H 1 3.901 0.000 . 1 2 . . A 154 SER HB2 . 19422 1 529 . 1 1 45 45 SER HB3 H 1 3.901 0.000 . 1 2 . . A 154 SER HB3 . 19422 1 530 . 1 1 45 45 SER C C 13 174.926 0.000 . 1 1 . . A 154 SER C . 19422 1 531 . 1 1 45 45 SER CA C 13 57.983 0.014 . 1 2 . . A 154 SER CA . 19422 1 532 . 1 1 45 45 SER N N 15 108.783 0.085 . 1 15 . . A 154 SER N . 19422 1 533 . 1 1 46 46 TYR H H 1 7.129 0.017 . 1 24 . . A 155 TYR H . 19422 1 534 . 1 1 46 46 TYR HA H 1 5.148 0.009 . 1 12 . . A 155 TYR HA . 19422 1 535 . 1 1 46 46 TYR HB2 H 1 2.981 0.013 . 2 11 . . A 155 TYR HB2 . 19422 1 536 . 1 1 46 46 TYR HB3 H 1 2.383 0.021 . 2 13 . . A 155 TYR HB3 . 19422 1 537 . 1 1 46 46 TYR HD1 H 1 5.951 0.024 . 3 17 . . A 155 TYR HD1 . 19422 1 538 . 1 1 46 46 TYR HD2 H 1 5.951 0.024 . 3 17 . . A 155 TYR HD2 . 19422 1 539 . 1 1 46 46 TYR HE1 H 1 6.049 0.007 . 3 24 . . A 155 TYR HE1 . 19422 1 540 . 1 1 46 46 TYR HE2 H 1 6.049 0.007 . 3 24 . . A 155 TYR HE2 . 19422 1 541 . 1 1 46 46 TYR C C 13 177.850 0.000 . 1 1 . . A 155 TYR C . 19422 1 542 . 1 1 46 46 TYR CA C 13 54.351 0.082 . 1 8 . . A 155 TYR CA . 19422 1 543 . 1 1 46 46 TYR CB C 13 36.657 0.026 . 1 6 . . A 155 TYR CB . 19422 1 544 . 1 1 46 46 TYR CD1 C 13 130.105 0.066 . 3 9 . . A 155 TYR CD1 . 19422 1 545 . 1 1 46 46 TYR CD2 C 13 130.105 0.066 . 3 9 . . A 155 TYR CD2 . 19422 1 546 . 1 1 46 46 TYR CE1 C 13 118.020 0.028 . 3 19 . . A 155 TYR CE1 . 19422 1 547 . 1 1 46 46 TYR CE2 C 13 118.020 0.028 . 3 19 . . A 155 TYR CE2 . 19422 1 548 . 1 1 46 46 TYR N N 15 121.552 0.079 . 1 22 . . A 155 TYR N . 19422 1 549 . 1 1 47 47 THR H H 1 9.749 0.011 . 1 25 . . A 156 THR H . 19422 1 550 . 1 1 47 47 THR HA H 1 4.817 0.015 . 1 12 . . A 156 THR HA . 19422 1 551 . 1 1 47 47 THR HB H 1 4.789 0.006 . 1 10 . . A 156 THR HB . 19422 1 552 . 1 1 47 47 THR HG21 H 1 1.427 0.007 . 1 14 . . A 156 THR HG21 . 19422 1 553 . 1 1 47 47 THR HG22 H 1 1.427 0.007 . 1 14 . . A 156 THR HG22 . 19422 1 554 . 1 1 47 47 THR HG23 H 1 1.427 0.007 . 1 14 . . A 156 THR HG23 . 19422 1 555 . 1 1 47 47 THR C C 13 175.913 0.000 . 1 1 . . A 156 THR C . 19422 1 556 . 1 1 47 47 THR CA C 13 60.021 0.068 . 1 9 . . A 156 THR CA . 19422 1 557 . 1 1 47 47 THR CB C 13 72.051 0.099 . 1 8 . . A 156 THR CB . 19422 1 558 . 1 1 47 47 THR CG2 C 13 21.836 0.092 . 1 3 . . A 156 THR CG2 . 19422 1 559 . 1 1 47 47 THR N N 15 116.123 0.089 . 1 22 . . A 156 THR N . 19422 1 560 . 1 1 48 48 LYS H H 1 9.322 0.007 . 1 25 . . A 157 LYS H . 19422 1 561 . 1 1 48 48 LYS HA H 1 3.874 0.008 . 1 25 . . A 157 LYS HA . 19422 1 562 . 1 1 48 48 LYS HB2 H 1 1.884 0.012 . 2 14 . . A 157 LYS HB2 . 19422 1 563 . 1 1 48 48 LYS HB3 H 1 1.805 0.015 . 2 12 . . A 157 LYS HB3 . 19422 1 564 . 1 1 48 48 LYS HG2 H 1 1.319 0.009 . 1 27 . . A 157 LYS HG2 . 19422 1 565 . 1 1 48 48 LYS HG3 H 1 1.319 0.009 . 1 27 . . A 157 LYS HG3 . 19422 1 566 . 1 1 48 48 LYS HD2 H 1 1.717 0.008 . 2 17 . . A 157 LYS HD2 . 19422 1 567 . 1 1 48 48 LYS HD3 H 1 1.589 0.006 . 2 15 . . A 157 LYS HD3 . 19422 1 568 . 1 1 48 48 LYS HE2 H 1 2.884 0.006 . 2 21 . . A 157 LYS HE2 . 19422 1 569 . 1 1 48 48 LYS HE3 H 1 2.777 0.006 . 2 12 . . A 157 LYS HE3 . 19422 1 570 . 1 1 48 48 LYS C C 13 177.224 0.000 . 1 1 . . A 157 LYS C . 19422 1 571 . 1 1 48 48 LYS CA C 13 61.575 0.101 . 1 15 . . A 157 LYS CA . 19422 1 572 . 1 1 48 48 LYS CB C 13 31.986 0.075 . 1 14 . . A 157 LYS CB . 19422 1 573 . 1 1 48 48 LYS CG C 13 24.922 0.021 . 1 13 . . A 157 LYS CG . 19422 1 574 . 1 1 48 48 LYS CD C 13 29.209 0.063 . 1 18 . . A 157 LYS CD . 19422 1 575 . 1 1 48 48 LYS CE C 13 41.548 0.053 . 1 12 . . A 157 LYS CE . 19422 1 576 . 1 1 48 48 LYS N N 15 121.193 0.051 . 1 21 . . A 157 LYS N . 19422 1 577 . 1 1 49 49 GLU H H 1 8.414 0.006 . 1 32 . . A 158 GLU H . 19422 1 578 . 1 1 49 49 GLU HA H 1 4.015 0.008 . 1 18 . . A 158 GLU HA . 19422 1 579 . 1 1 49 49 GLU HB2 H 1 1.945 0.006 . 2 9 . . A 158 GLU HB2 . 19422 1 580 . 1 1 49 49 GLU HB3 H 1 1.839 0.010 . 2 10 . . A 158 GLU HB3 . 19422 1 581 . 1 1 49 49 GLU HG2 H 1 2.335 0.006 . 2 8 . . A 158 GLU HG2 . 19422 1 582 . 1 1 49 49 GLU HG3 H 1 2.236 0.007 . 2 9 . . A 158 GLU HG3 . 19422 1 583 . 1 1 49 49 GLU C C 13 179.589 0.000 . 1 1 . . A 158 GLU C . 19422 1 584 . 1 1 49 49 GLU CA C 13 59.880 0.039 . 1 9 . . A 158 GLU CA . 19422 1 585 . 1 1 49 49 GLU CB C 13 28.939 0.054 . 1 10 . . A 158 GLU CB . 19422 1 586 . 1 1 49 49 GLU CG C 13 36.868 0.044 . 1 9 . . A 158 GLU CG . 19422 1 587 . 1 1 49 49 GLU N N 15 115.842 0.067 . 1 28 . . A 158 GLU N . 19422 1 588 . 1 1 50 50 ASP H H 1 7.341 0.006 . 1 33 . . A 159 ASP H . 19422 1 589 . 1 1 50 50 ASP HA H 1 4.145 0.007 . 1 16 . . A 159 ASP HA . 19422 1 590 . 1 1 50 50 ASP HB2 H 1 2.421 0.007 . 2 8 . . A 159 ASP HB2 . 19422 1 591 . 1 1 50 50 ASP HB3 H 1 1.526 0.011 . 2 10 . . A 159 ASP HB3 . 19422 1 592 . 1 1 50 50 ASP C C 13 177.210 0.000 . 1 1 . . A 159 ASP C . 19422 1 593 . 1 1 50 50 ASP CA C 13 57.273 0.046 . 1 13 . . A 159 ASP CA . 19422 1 594 . 1 1 50 50 ASP CB C 13 40.562 0.024 . 1 6 . . A 159 ASP CB . 19422 1 595 . 1 1 50 50 ASP N N 15 119.833 0.066 . 1 29 . . A 159 ASP N . 19422 1 596 . 1 1 51 51 TRP H H 1 7.892 0.012 . 1 30 . . A 160 TRP H . 19422 1 597 . 1 1 51 51 TRP HA H 1 4.227 0.014 . 1 26 . . A 160 TRP HA . 19422 1 598 . 1 1 51 51 TRP HB2 H 1 3.060 0.012 . 2 13 . . A 160 TRP HB2 . 19422 1 599 . 1 1 51 51 TRP HB3 H 1 2.968 0.010 . 2 18 . . A 160 TRP HB3 . 19422 1 600 . 1 1 51 51 TRP HD1 H 1 6.890 0.014 . 1 37 . . A 160 TRP HD1 . 19422 1 601 . 1 1 51 51 TRP HE1 H 1 10.443 0.003 . 1 17 . . A 160 TRP HE1 . 19422 1 602 . 1 1 51 51 TRP HE3 H 1 7.465 0.011 . 1 16 . . A 160 TRP HE3 . 19422 1 603 . 1 1 51 51 TRP HZ2 H 1 7.447 0.021 . 1 25 . . A 160 TRP HZ2 . 19422 1 604 . 1 1 51 51 TRP HZ3 H 1 5.813 0.018 . 1 9 . . A 160 TRP HZ3 . 19422 1 605 . 1 1 51 51 TRP HH2 H 1 6.326 0.010 . 1 16 . . A 160 TRP HH2 . 19422 1 606 . 1 1 51 51 TRP C C 13 178.283 0.000 . 1 1 . . A 160 TRP C . 19422 1 607 . 1 1 51 51 TRP CA C 13 60.400 0.040 . 1 15 . . A 160 TRP CA . 19422 1 608 . 1 1 51 51 TRP CB C 13 29.643 0.045 . 1 10 . . A 160 TRP CB . 19422 1 609 . 1 1 51 51 TRP CD1 C 13 126.644 0.024 . 1 20 . . A 160 TRP CD1 . 19422 1 610 . 1 1 51 51 TRP CE3 C 13 120.556 0.090 . 1 10 . . A 160 TRP CE3 . 19422 1 611 . 1 1 51 51 TRP CZ2 C 13 114.304 0.021 . 1 14 . . A 160 TRP CZ2 . 19422 1 612 . 1 1 51 51 TRP CZ3 C 13 120.892 0.058 . 1 5 . . A 160 TRP CZ3 . 19422 1 613 . 1 1 51 51 TRP CH2 C 13 124.821 0.077 . 1 9 . . A 160 TRP CH2 . 19422 1 614 . 1 1 51 51 TRP N N 15 117.696 0.056 . 1 23 . . A 160 TRP N . 19422 1 615 . 1 1 51 51 TRP NE1 N 15 127.790 0.023 . 1 14 . . A 160 TRP NE1 . 19422 1 616 . 1 1 52 52 GLN H H 1 8.665 0.009 . 1 29 . . A 161 GLN H . 19422 1 617 . 1 1 52 52 GLN HA H 1 3.841 0.007 . 1 23 . . A 161 GLN HA . 19422 1 618 . 1 1 52 52 GLN HB2 H 1 2.067 0.014 . 1 17 . . A 161 GLN HB2 . 19422 1 619 . 1 1 52 52 GLN HB3 H 1 2.067 0.014 . 1 17 . . A 161 GLN HB3 . 19422 1 620 . 1 1 52 52 GLN HG2 H 1 2.340 0.009 . 2 16 . . A 161 GLN HG2 . 19422 1 621 . 1 1 52 52 GLN HG3 H 1 2.246 0.006 . 2 15 . . A 161 GLN HG3 . 19422 1 622 . 1 1 52 52 GLN HE21 H 1 7.600 0.009 . 2 7 . . A 161 GLN HE21 . 19422 1 623 . 1 1 52 52 GLN HE22 H 1 7.039 0.011 . 2 7 . . A 161 GLN HE22 . 19422 1 624 . 1 1 52 52 GLN C C 13 177.368 0.000 . 1 1 . . A 161 GLN C . 19422 1 625 . 1 1 52 52 GLN CA C 13 58.701 0.047 . 1 13 . . A 161 GLN CA . 19422 1 626 . 1 1 52 52 GLN CB C 13 28.879 0.073 . 1 11 . . A 161 GLN CB . 19422 1 627 . 1 1 52 52 GLN CG C 13 34.168 0.073 . 1 16 . . A 161 GLN CG . 19422 1 628 . 1 1 52 52 GLN N N 15 118.386 0.081 . 1 23 . . A 161 GLN N . 19422 1 629 . 1 1 52 52 GLN NE2 N 15 114.847 0.018 . 1 9 . . A 161 GLN NE2 . 19422 1 630 . 1 1 53 53 ARG H H 1 7.530 0.005 . 1 28 . . A 162 ARG H . 19422 1 631 . 1 1 53 53 ARG HA H 1 4.039 0.007 . 1 23 . . A 162 ARG HA . 19422 1 632 . 1 1 53 53 ARG HB2 H 1 2.034 0.002 . 2 4 . . A 162 ARG HB2 . 19422 1 633 . 1 1 53 53 ARG HB3 H 1 1.739 0.010 . 2 9 . . A 162 ARG HB3 . 19422 1 634 . 1 1 53 53 ARG HG2 H 1 1.577 0.007 . 2 7 . . A 162 ARG HG2 . 19422 1 635 . 1 1 53 53 ARG HG3 H 1 1.266 0.007 . 2 6 . . A 162 ARG HG3 . 19422 1 636 . 1 1 53 53 ARG HD2 H 1 3.151 0.010 . 2 9 . . A 162 ARG HD2 . 19422 1 637 . 1 1 53 53 ARG HD3 H 1 3.066 0.012 . 2 12 . . A 162 ARG HD3 . 19422 1 638 . 1 1 53 53 ARG C C 13 178.441 0.000 . 1 1 . . A 162 ARG C . 19422 1 639 . 1 1 53 53 ARG CA C 13 59.688 0.073 . 1 16 . . A 162 ARG CA . 19422 1 640 . 1 1 53 53 ARG CB C 13 28.707 0.089 . 1 5 . . A 162 ARG CB . 19422 1 641 . 1 1 53 53 ARG CG C 13 27.623 0.035 . 1 7 . . A 162 ARG CG . 19422 1 642 . 1 1 53 53 ARG CD C 13 42.525 0.117 . 1 13 . . A 162 ARG CD . 19422 1 643 . 1 1 53 53 ARG N N 15 120.270 0.063 . 1 25 . . A 162 ARG N . 19422 1 644 . 1 1 54 54 ILE H H 1 7.971 0.023 . 1 37 . . A 163 ILE H . 19422 1 645 . 1 1 54 54 ILE HA H 1 3.272 0.010 . 1 28 . . A 163 ILE HA . 19422 1 646 . 1 1 54 54 ILE HB H 1 1.786 0.011 . 1 24 . . A 163 ILE HB . 19422 1 647 . 1 1 54 54 ILE HG12 H 1 1.283 0.012 . 1 24 . . A 163 ILE HG12 . 19422 1 648 . 1 1 54 54 ILE HG13 H 1 0.340 0.014 . 1 20 . . A 163 ILE HG13 . 19422 1 649 . 1 1 54 54 ILE HG21 H 1 0.786 0.008 . 1 46 . . A 163 ILE HG21 . 19422 1 650 . 1 1 54 54 ILE HG22 H 1 0.786 0.008 . 1 46 . . A 163 ILE HG22 . 19422 1 651 . 1 1 54 54 ILE HG23 H 1 0.786 0.008 . 1 46 . . A 163 ILE HG23 . 19422 1 652 . 1 1 54 54 ILE HD11 H 1 -0.399 0.011 . 1 39 . . A 163 ILE HD11 . 19422 1 653 . 1 1 54 54 ILE HD12 H 1 -0.399 0.011 . 1 39 . . A 163 ILE HD12 . 19422 1 654 . 1 1 54 54 ILE HD13 H 1 -0.399 0.011 . 1 39 . . A 163 ILE HD13 . 19422 1 655 . 1 1 54 54 ILE C C 13 179.233 0.000 . 1 1 . . A 163 ILE C . 19422 1 656 . 1 1 54 54 ILE CA C 13 65.686 0.042 . 1 15 . . A 163 ILE CA . 19422 1 657 . 1 1 54 54 ILE CB C 13 38.278 0.047 . 1 13 . . A 163 ILE CB . 19422 1 658 . 1 1 54 54 ILE CG1 C 13 29.515 0.046 . 1 19 . . A 163 ILE CG1 . 19422 1 659 . 1 1 54 54 ILE CG2 C 13 16.420 0.045 . 1 24 . . A 163 ILE CG2 . 19422 1 660 . 1 1 54 54 ILE CD1 C 13 14.431 0.042 . 1 18 . . A 163 ILE CD1 . 19422 1 661 . 1 1 54 54 ILE N N 15 119.856 0.046 . 1 28 . . A 163 ILE N . 19422 1 662 . 1 1 55 55 GLN H H 1 8.601 0.009 . 1 26 . . A 164 GLN H . 19422 1 663 . 1 1 55 55 GLN HA H 1 4.266 0.009 . 1 18 . . A 164 GLN HA . 19422 1 664 . 1 1 55 55 GLN HB2 H 1 2.263 0.007 . 1 17 . . A 164 GLN HB2 . 19422 1 665 . 1 1 55 55 GLN HB3 H 1 2.263 0.007 . 1 17 . . A 164 GLN HB3 . 19422 1 666 . 1 1 55 55 GLN HG2 H 1 2.603 0.012 . 2 16 . . A 164 GLN HG2 . 19422 1 667 . 1 1 55 55 GLN HG3 H 1 2.532 0.013 . 2 10 . . A 164 GLN HG3 . 19422 1 668 . 1 1 55 55 GLN HE21 H 1 7.618 0.003 . 2 7 . . A 164 GLN HE21 . 19422 1 669 . 1 1 55 55 GLN HE22 H 1 6.632 0.002 . 2 6 . . A 164 GLN HE22 . 19422 1 670 . 1 1 55 55 GLN C C 13 178.794 0.000 . 1 1 . . A 164 GLN C . 19422 1 671 . 1 1 55 55 GLN CA C 13 58.115 0.074 . 1 10 . . A 164 GLN CA . 19422 1 672 . 1 1 55 55 GLN CB C 13 29.475 0.042 . 1 7 . . A 164 GLN CB . 19422 1 673 . 1 1 55 55 GLN CG C 13 34.649 0.057 . 1 14 . . A 164 GLN CG . 19422 1 674 . 1 1 55 55 GLN N N 15 121.268 0.044 . 1 21 . . A 164 GLN N . 19422 1 675 . 1 1 55 55 GLN NE2 N 15 108.784 0.017 . 1 11 . . A 164 GLN NE2 . 19422 1 676 . 1 1 56 56 ASP H H 1 8.711 0.015 . 1 25 . . A 165 ASP H . 19422 1 677 . 1 1 56 56 ASP HA H 1 4.428 0.011 . 1 12 . . A 165 ASP HA . 19422 1 678 . 1 1 56 56 ASP HB2 H 1 2.973 0.009 . 2 13 . . A 165 ASP HB2 . 19422 1 679 . 1 1 56 56 ASP HB3 H 1 2.670 0.013 . 2 12 . . A 165 ASP HB3 . 19422 1 680 . 1 1 56 56 ASP C C 13 179.896 0.000 . 1 1 . . A 165 ASP C . 19422 1 681 . 1 1 56 56 ASP CA C 13 57.546 0.106 . 1 9 . . A 165 ASP CA . 19422 1 682 . 1 1 56 56 ASP CB C 13 39.524 0.066 . 1 16 . . A 165 ASP CB . 19422 1 683 . 1 1 56 56 ASP N N 15 122.162 0.055 . 1 20 . . A 165 ASP N . 19422 1 684 . 1 1 57 57 GLU H H 1 8.566 0.015 . 1 27 . . A 166 GLU H . 19422 1 685 . 1 1 57 57 GLU HA H 1 3.956 0.008 . 1 14 . . A 166 GLU HA . 19422 1 686 . 1 1 57 57 GLU HB2 H 1 2.082 0.014 . 2 8 . . A 166 GLU HB2 . 19422 1 687 . 1 1 57 57 GLU HB3 H 1 1.906 0.008 . 2 13 . . A 166 GLU HB3 . 19422 1 688 . 1 1 57 57 GLU HG2 H 1 2.621 0.011 . 2 18 . . A 166 GLU HG2 . 19422 1 689 . 1 1 57 57 GLU HG3 H 1 2.171 0.009 . 2 7 . . A 166 GLU HG3 . 19422 1 690 . 1 1 57 57 GLU C C 13 180.125 0.000 . 1 1 . . A 166 GLU C . 19422 1 691 . 1 1 57 57 GLU CA C 13 59.288 0.052 . 1 8 . . A 166 GLU CA . 19422 1 692 . 1 1 57 57 GLU CB C 13 29.458 0.053 . 1 7 . . A 166 GLU CB . 19422 1 693 . 1 1 57 57 GLU CG C 13 36.230 0.049 . 1 10 . . A 166 GLU CG . 19422 1 694 . 1 1 57 57 GLU N N 15 121.227 0.083 . 1 22 . . A 166 GLU N . 19422 1 695 . 1 1 58 58 ALA H H 1 7.929 0.014 . 1 31 . . A 167 ALA H . 19422 1 696 . 1 1 58 58 ALA HA H 1 4.255 0.006 . 1 15 . . A 167 ALA HA . 19422 1 697 . 1 1 58 58 ALA HB1 H 1 1.568 0.012 . 1 25 . . A 167 ALA HB1 . 19422 1 698 . 1 1 58 58 ALA HB2 H 1 1.568 0.012 . 1 25 . . A 167 ALA HB2 . 19422 1 699 . 1 1 58 58 ALA HB3 H 1 1.568 0.012 . 1 25 . . A 167 ALA HB3 . 19422 1 700 . 1 1 58 58 ALA C C 13 180.675 0.000 . 1 1 . . A 167 ALA C . 19422 1 701 . 1 1 58 58 ALA CA C 13 55.207 0.082 . 1 11 . . A 167 ALA CA . 19422 1 702 . 1 1 58 58 ALA CB C 13 18.141 0.064 . 1 15 . . A 167 ALA CB . 19422 1 703 . 1 1 58 58 ALA N N 15 123.246 0.081 . 1 26 . . A 167 ALA N . 19422 1 704 . 1 1 59 59 ASP H H 1 8.670 0.009 . 1 24 . . A 168 ASP H . 19422 1 705 . 1 1 59 59 ASP HA H 1 4.441 0.008 . 1 22 . . A 168 ASP HA . 19422 1 706 . 1 1 59 59 ASP HB2 H 1 2.939 0.007 . 2 11 . . A 168 ASP HB2 . 19422 1 707 . 1 1 59 59 ASP HB3 H 1 2.769 0.007 . 2 12 . . A 168 ASP HB3 . 19422 1 708 . 1 1 59 59 ASP C C 13 178.499 0.000 . 1 1 . . A 168 ASP C . 19422 1 709 . 1 1 59 59 ASP CA C 13 57.433 0.055 . 1 15 . . A 168 ASP CA . 19422 1 710 . 1 1 59 59 ASP CB C 13 40.758 0.048 . 1 10 . . A 168 ASP CB . 19422 1 711 . 1 1 59 59 ASP N N 15 120.476 0.009 . 1 15 . . A 168 ASP N . 19422 1 712 . 1 1 60 60 GLU H H 1 8.079 0.018 . 1 27 . . A 169 GLU H . 19422 1 713 . 1 1 60 60 GLU HA H 1 4.041 0.013 . 1 19 . . A 169 GLU HA . 19422 1 714 . 1 1 60 60 GLU HB2 H 1 2.107 0.018 . 1 14 . . A 169 GLU HB2 . 19422 1 715 . 1 1 60 60 GLU HB3 H 1 2.107 0.018 . 1 14 . . A 169 GLU HB3 . 19422 1 716 . 1 1 60 60 GLU HG2 H 1 2.302 0.007 . 2 18 . . A 169 GLU HG2 . 19422 1 717 . 1 1 60 60 GLU HG3 H 1 2.309 0.004 . 2 9 . . A 169 GLU HG3 . 19422 1 718 . 1 1 60 60 GLU C C 13 178.994 0.000 . 1 1 . . A 169 GLU C . 19422 1 719 . 1 1 60 60 GLU CA C 13 59.375 0.038 . 1 10 . . A 169 GLU CA . 19422 1 720 . 1 1 60 60 GLU CB C 13 28.864 0.068 . 1 8 . . A 169 GLU CB . 19422 1 721 . 1 1 60 60 GLU CG C 13 35.654 0.042 . 1 14 . . A 169 GLU CG . 19422 1 722 . 1 1 60 60 GLU N N 15 120.325 0.087 . 1 22 . . A 169 GLU N . 19422 1 723 . 1 1 61 61 LEU H H 1 7.615 0.010 . 1 31 . . A 170 LEU H . 19422 1 724 . 1 1 61 61 LEU HA H 1 4.131 0.009 . 1 27 . . A 170 LEU HA . 19422 1 725 . 1 1 61 61 LEU HB2 H 1 2.057 0.022 . 2 19 . . A 170 LEU HB2 . 19422 1 726 . 1 1 61 61 LEU HB3 H 1 1.861 0.021 . 2 13 . . A 170 LEU HB3 . 19422 1 727 . 1 1 61 61 LEU HG H 1 1.055 0.007 . 1 16 . . A 170 LEU HG . 19422 1 728 . 1 1 61 61 LEU HD11 H 1 1.061 0.012 . 2 49 . . A 170 LEU HD11 . 19422 1 729 . 1 1 61 61 LEU HD12 H 1 1.061 0.012 . 2 49 . . A 170 LEU HD12 . 19422 1 730 . 1 1 61 61 LEU HD13 H 1 1.061 0.012 . 2 49 . . A 170 LEU HD13 . 19422 1 731 . 1 1 61 61 LEU HD21 H 1 1.061 0.012 . 2 49 . . A 170 LEU HD21 . 19422 1 732 . 1 1 61 61 LEU HD22 H 1 1.061 0.012 . 2 49 . . A 170 LEU HD22 . 19422 1 733 . 1 1 61 61 LEU HD23 H 1 1.061 0.012 . 2 49 . . A 170 LEU HD23 . 19422 1 734 . 1 1 61 61 LEU C C 13 179.013 0.000 . 1 1 . . A 170 LEU C . 19422 1 735 . 1 1 61 61 LEU CA C 13 58.045 0.048 . 1 14 . . A 170 LEU CA . 19422 1 736 . 1 1 61 61 LEU CB C 13 41.675 0.049 . 1 12 . . A 170 LEU CB . 19422 1 737 . 1 1 61 61 LEU CG C 13 27.650 0.028 . 1 4 . . A 170 LEU CG . 19422 1 738 . 1 1 61 61 LEU CD1 C 13 25.232 0.059 . 2 31 . . A 170 LEU CD1 . 19422 1 739 . 1 1 61 61 LEU CD2 C 13 25.232 0.059 . 2 31 . . A 170 LEU CD2 . 19422 1 740 . 1 1 61 61 LEU N N 15 120.582 0.020 . 1 26 . . A 170 LEU N . 19422 1 741 . 1 1 62 62 THR H H 1 8.815 0.019 . 1 31 . . A 171 THR H . 19422 1 742 . 1 1 62 62 THR HA H 1 4.036 0.014 . 1 29 . . A 171 THR HA . 19422 1 743 . 1 1 62 62 THR HB H 1 4.506 0.009 . 1 21 . . A 171 THR HB . 19422 1 744 . 1 1 62 62 THR HG21 H 1 1.214 0.007 . 1 31 . . A 171 THR HG21 . 19422 1 745 . 1 1 62 62 THR HG22 H 1 1.214 0.007 . 1 31 . . A 171 THR HG22 . 19422 1 746 . 1 1 62 62 THR HG23 H 1 1.214 0.007 . 1 31 . . A 171 THR HG23 . 19422 1 747 . 1 1 62 62 THR C C 13 175.899 0.000 . 1 1 . . A 171 THR C . 19422 1 748 . 1 1 62 62 THR CA C 13 68.163 0.095 . 1 20 . . A 171 THR CA . 19422 1 749 . 1 1 62 62 THR CB C 13 68.338 0.049 . 1 8 . . A 171 THR CB . 19422 1 750 . 1 1 62 62 THR CG2 C 13 22.343 0.020 . 1 15 . . A 171 THR CG2 . 19422 1 751 . 1 1 62 62 THR N N 15 118.834 0.049 . 1 22 . . A 171 THR N . 19422 1 752 . 1 1 63 63 ARG H H 1 8.249 0.015 . 1 32 . . A 172 ARG H . 19422 1 753 . 1 1 63 63 ARG HA H 1 3.885 0.007 . 1 35 . . A 172 ARG HA . 19422 1 754 . 1 1 63 63 ARG HB2 H 1 2.019 0.004 . 2 9 . . A 172 ARG HB2 . 19422 1 755 . 1 1 63 63 ARG HB3 H 1 1.876 0.007 . 2 13 . . A 172 ARG HB3 . 19422 1 756 . 1 1 63 63 ARG HG2 H 1 1.893 0.009 . 2 15 . . A 172 ARG HG2 . 19422 1 757 . 1 1 63 63 ARG HG3 H 1 1.597 0.005 . 2 17 . . A 172 ARG HG3 . 19422 1 758 . 1 1 63 63 ARG HD2 H 1 3.261 0.006 . 2 15 . . A 172 ARG HD2 . 19422 1 759 . 1 1 63 63 ARG HD3 H 1 3.157 0.005 . 2 17 . . A 172 ARG HD3 . 19422 1 760 . 1 1 63 63 ARG C C 13 179.660 0.000 . 1 1 . . A 172 ARG C . 19422 1 761 . 1 1 63 63 ARG CA C 13 60.269 0.069 . 1 22 . . A 172 ARG CA . 19422 1 762 . 1 1 63 63 ARG CB C 13 29.990 0.071 . 1 12 . . A 172 ARG CB . 19422 1 763 . 1 1 63 63 ARG CG C 13 28.483 0.047 . 1 16 . . A 172 ARG CG . 19422 1 764 . 1 1 63 63 ARG CD C 13 43.317 0.091 . 1 15 . . A 172 ARG CD . 19422 1 765 . 1 1 63 63 ARG N N 15 118.894 0.049 . 1 20 . . A 172 ARG N . 19422 1 766 . 1 1 64 64 ARG H H 1 7.961 0.021 . 1 37 . . A 173 ARG H . 19422 1 767 . 1 1 64 64 ARG HA H 1 4.030 0.006 . 1 22 . . A 173 ARG HA . 19422 1 768 . 1 1 64 64 ARG HB2 H 1 2.012 0.009 . 2 17 . . A 173 ARG HB2 . 19422 1 769 . 1 1 64 64 ARG HB3 H 1 1.887 0.006 . 2 12 . . A 173 ARG HB3 . 19422 1 770 . 1 1 64 64 ARG HG2 H 1 1.893 0.008 . 2 17 . . A 173 ARG HG2 . 19422 1 771 . 1 1 64 64 ARG HG3 H 1 1.491 0.013 . 2 23 . . A 173 ARG HG3 . 19422 1 772 . 1 1 64 64 ARG HD2 H 1 3.238 0.005 . 2 18 . . A 173 ARG HD2 . 19422 1 773 . 1 1 64 64 ARG HD3 H 1 2.968 0.008 . 2 20 . . A 173 ARG HD3 . 19422 1 774 . 1 1 64 64 ARG HE H 1 7.347 0.002 . 1 11 . . A 173 ARG HE . 19422 1 775 . 1 1 64 64 ARG HH11 H 1 6.577 0.000 . 2 1 . . A 173 ARG HH11 . 19422 1 776 . 1 1 64 64 ARG HH21 H 1 6.514 0.004 . 2 3 . . A 173 ARG HH21 . 19422 1 777 . 1 1 64 64 ARG C C 13 179.645 0.000 . 1 1 . . A 173 ARG C . 19422 1 778 . 1 1 64 64 ARG CA C 13 59.615 0.046 . 1 11 . . A 173 ARG CA . 19422 1 779 . 1 1 64 64 ARG CB C 13 30.566 0.062 . 1 14 . . A 173 ARG CB . 19422 1 780 . 1 1 64 64 ARG CG C 13 26.355 0.046 . 1 23 . . A 173 ARG CG . 19422 1 781 . 1 1 64 64 ARG CD C 13 44.378 0.053 . 1 18 . . A 173 ARG CD . 19422 1 782 . 1 1 64 64 ARG N N 15 120.681 0.041 . 1 30 . . A 173 ARG N . 19422 1 783 . 1 1 64 64 ARG NE N 15 82.092 0.008 . 1 10 . . A 173 ARG NE . 19422 1 784 . 1 1 65 65 PHE H H 1 8.548 0.015 . 1 45 . . A 174 PHE H . 19422 1 785 . 1 1 65 65 PHE HA H 1 4.292 0.007 . 1 23 . . A 174 PHE HA . 19422 1 786 . 1 1 65 65 PHE HB2 H 1 3.212 0.016 . 2 15 . . A 174 PHE HB2 . 19422 1 787 . 1 1 65 65 PHE HB3 H 1 3.002 0.014 . 2 20 . . A 174 PHE HB3 . 19422 1 788 . 1 1 65 65 PHE HD1 H 1 7.445 0.010 . 3 31 . . A 174 PHE HD1 . 19422 1 789 . 1 1 65 65 PHE HD2 H 1 7.445 0.010 . 3 31 . . A 174 PHE HD2 . 19422 1 790 . 1 1 65 65 PHE HE1 H 1 7.156 0.006 . 3 33 . . A 174 PHE HE1 . 19422 1 791 . 1 1 65 65 PHE HE2 H 1 7.156 0.006 . 3 33 . . A 174 PHE HE2 . 19422 1 792 . 1 1 65 65 PHE HZ H 1 6.763 0.010 . 1 29 . . A 174 PHE HZ . 19422 1 793 . 1 1 65 65 PHE C C 13 178.154 0.000 . 1 1 . . A 174 PHE C . 19422 1 794 . 1 1 65 65 PHE CA C 13 63.590 0.052 . 1 16 . . A 174 PHE CA . 19422 1 795 . 1 1 65 65 PHE CB C 13 40.383 0.054 . 1 16 . . A 174 PHE CB . 19422 1 796 . 1 1 65 65 PHE CD1 C 13 132.214 0.036 . 3 17 . . A 174 PHE CD1 . 19422 1 797 . 1 1 65 65 PHE CD2 C 13 132.214 0.036 . 3 17 . . A 174 PHE CD2 . 19422 1 798 . 1 1 65 65 PHE CE1 C 13 131.035 0.027 . 3 21 . . A 174 PHE CE1 . 19422 1 799 . 1 1 65 65 PHE CE2 C 13 131.035 0.027 . 3 21 . . A 174 PHE CE2 . 19422 1 800 . 1 1 65 65 PHE CZ C 13 128.528 0.046 . 1 20 . . A 174 PHE CZ . 19422 1 801 . 1 1 65 65 PHE N N 15 118.546 0.039 . 1 32 . . A 174 PHE N . 19422 1 802 . 1 1 66 66 VAL H H 1 8.770 0.021 . 1 33 . . A 175 VAL H . 19422 1 803 . 1 1 66 66 VAL HA H 1 3.373 0.006 . 1 29 . . A 175 VAL HA . 19422 1 804 . 1 1 66 66 VAL HB H 1 2.080 0.006 . 1 21 . . A 175 VAL HB . 19422 1 805 . 1 1 66 66 VAL HG11 H 1 0.911 0.011 . 2 47 . . A 175 VAL HG11 . 19422 1 806 . 1 1 66 66 VAL HG12 H 1 0.911 0.011 . 2 47 . . A 175 VAL HG12 . 19422 1 807 . 1 1 66 66 VAL HG13 H 1 0.911 0.011 . 2 47 . . A 175 VAL HG13 . 19422 1 808 . 1 1 66 66 VAL HG21 H 1 1.043 0.023 . 2 41 . . A 175 VAL HG21 . 19422 1 809 . 1 1 66 66 VAL HG22 H 1 1.043 0.023 . 2 41 . . A 175 VAL HG22 . 19422 1 810 . 1 1 66 66 VAL HG23 H 1 1.043 0.023 . 2 41 . . A 175 VAL HG23 . 19422 1 811 . 1 1 66 66 VAL C C 13 177.099 0.000 . 1 1 . . A 175 VAL C . 19422 1 812 . 1 1 66 66 VAL CA C 13 67.334 0.053 . 1 17 . . A 175 VAL CA . 19422 1 813 . 1 1 66 66 VAL CB C 13 31.745 0.084 . 1 14 . . A 175 VAL CB . 19422 1 814 . 1 1 66 66 VAL CG1 C 13 21.562 0.027 . 2 23 . . A 175 VAL CG1 . 19422 1 815 . 1 1 66 66 VAL CG2 C 13 24.478 0.010 . 2 20 . . A 175 VAL CG2 . 19422 1 816 . 1 1 66 66 VAL N N 15 118.935 0.051 . 1 22 . . A 175 VAL N . 19422 1 817 . 1 1 67 67 ALA H H 1 7.967 0.027 . 1 36 . . A 176 ALA H . 19422 1 818 . 1 1 67 67 ALA HA H 1 4.162 0.004 . 1 13 . . A 176 ALA HA . 19422 1 819 . 1 1 67 67 ALA HB1 H 1 1.475 0.006 . 1 11 . . A 176 ALA HB1 . 19422 1 820 . 1 1 67 67 ALA HB2 H 1 1.475 0.006 . 1 11 . . A 176 ALA HB2 . 19422 1 821 . 1 1 67 67 ALA HB3 H 1 1.475 0.006 . 1 11 . . A 176 ALA HB3 . 19422 1 822 . 1 1 67 67 ALA C C 13 181.643 0.000 . 1 1 . . A 176 ALA C . 19422 1 823 . 1 1 67 67 ALA CA C 13 55.105 0.041 . 1 9 . . A 176 ALA CA . 19422 1 824 . 1 1 67 67 ALA CB C 13 17.765 0.012 . 1 4 . . A 176 ALA CB . 19422 1 825 . 1 1 67 67 ALA N N 15 120.243 0.065 . 1 28 . . A 176 ALA N . 19422 1 826 . 1 1 68 68 LEU H H 1 7.634 0.013 . 1 31 . . A 177 LEU H . 19422 1 827 . 1 1 68 68 LEU HA H 1 3.938 0.007 . 1 24 . . A 177 LEU HA . 19422 1 828 . 1 1 68 68 LEU HB2 H 1 2.236 0.010 . 2 19 . . A 177 LEU HB2 . 19422 1 829 . 1 1 68 68 LEU HB3 H 1 1.757 0.026 . 2 14 . . A 177 LEU HB3 . 19422 1 830 . 1 1 68 68 LEU HG H 1 1.702 0.009 . 1 16 . . A 177 LEU HG . 19422 1 831 . 1 1 68 68 LEU HD11 H 1 0.753 0.010 . 2 42 . . A 177 LEU HD11 . 19422 1 832 . 1 1 68 68 LEU HD12 H 1 0.753 0.010 . 2 42 . . A 177 LEU HD12 . 19422 1 833 . 1 1 68 68 LEU HD13 H 1 0.753 0.010 . 2 42 . . A 177 LEU HD13 . 19422 1 834 . 1 1 68 68 LEU HD21 H 1 0.624 0.008 . 2 40 . . A 177 LEU HD21 . 19422 1 835 . 1 1 68 68 LEU HD22 H 1 0.624 0.008 . 2 40 . . A 177 LEU HD22 . 19422 1 836 . 1 1 68 68 LEU HD23 H 1 0.624 0.008 . 2 40 . . A 177 LEU HD23 . 19422 1 837 . 1 1 68 68 LEU C C 13 178.694 0.000 . 1 1 . . A 177 LEU C . 19422 1 838 . 1 1 68 68 LEU CA C 13 58.611 0.054 . 1 13 . . A 177 LEU CA . 19422 1 839 . 1 1 68 68 LEU CB C 13 41.513 0.048 . 1 16 . . A 177 LEU CB . 19422 1 840 . 1 1 68 68 LEU CG C 13 26.657 0.104 . 1 12 . . A 177 LEU CG . 19422 1 841 . 1 1 68 68 LEU CD1 C 13 23.398 0.047 . 1 18 . . A 177 LEU CD1 . 19422 1 842 . 1 1 68 68 LEU CD2 C 13 25.990 0.054 . 1 18 . . A 177 LEU CD2 . 19422 1 843 . 1 1 68 68 LEU N N 15 121.411 0.037 . 1 24 . . A 177 LEU N . 19422 1 844 . 1 1 69 69 MET H H 1 7.940 0.015 . 1 35 . . A 178 MET H . 19422 1 845 . 1 1 69 69 MET HA H 1 3.564 0.013 . 1 20 . . A 178 MET HA . 19422 1 846 . 1 1 69 69 MET HB2 H 1 1.857 0.013 . 2 14 . . A 178 MET HB2 . 19422 1 847 . 1 1 69 69 MET HB3 H 1 1.763 0.008 . 2 14 . . A 178 MET HB3 . 19422 1 848 . 1 1 69 69 MET HG2 H 1 1.907 0.012 . 2 15 . . A 178 MET HG2 . 19422 1 849 . 1 1 69 69 MET HG3 H 1 1.007 0.014 . 2 16 . . A 178 MET HG3 . 19422 1 850 . 1 1 69 69 MET HE1 H 1 1.722 0.006 . 1 29 . . A 178 MET HE1 . 19422 1 851 . 1 1 69 69 MET HE2 H 1 1.722 0.006 . 1 29 . . A 178 MET HE2 . 19422 1 852 . 1 1 69 69 MET HE3 H 1 1.722 0.006 . 1 29 . . A 178 MET HE3 . 19422 1 853 . 1 1 69 69 MET C C 13 181.569 0.000 . 1 1 . . A 178 MET C . 19422 1 854 . 1 1 69 69 MET CA C 13 59.718 0.045 . 1 10 . . A 178 MET CA . 19422 1 855 . 1 1 69 69 MET CB C 13 33.450 0.050 . 1 18 . . A 178 MET CB . 19422 1 856 . 1 1 69 69 MET CG C 13 30.559 0.051 . 1 14 . . A 178 MET CG . 19422 1 857 . 1 1 69 69 MET CE C 13 15.628 0.025 . 1 20 . . A 178 MET CE . 19422 1 858 . 1 1 69 69 MET N N 15 118.652 0.041 . 1 29 . . A 178 MET N . 19422 1 859 . 1 1 70 70 ASP H H 1 9.022 0.008 . 1 30 . . A 179 ASP H . 19422 1 860 . 1 1 70 70 ASP HA H 1 4.371 0.005 . 1 12 . . A 179 ASP HA . 19422 1 861 . 1 1 70 70 ASP HB2 H 1 2.689 0.009 . 2 14 . . A 179 ASP HB2 . 19422 1 862 . 1 1 70 70 ASP HB3 H 1 2.599 0.008 . 2 12 . . A 179 ASP HB3 . 19422 1 863 . 1 1 70 70 ASP C C 13 177.730 0.000 . 1 1 . . A 179 ASP C . 19422 1 864 . 1 1 70 70 ASP CA C 13 56.932 0.064 . 1 9 . . A 179 ASP CA . 19422 1 865 . 1 1 70 70 ASP CB C 13 39.826 0.051 . 1 10 . . A 179 ASP CB . 19422 1 866 . 1 1 70 70 ASP N N 15 121.310 0.040 . 1 26 . . A 179 ASP N . 19422 1 867 . 1 1 71 71 ALA H H 1 7.667 0.015 . 1 28 . . A 180 ALA H . 19422 1 868 . 1 1 71 71 ALA HA H 1 4.357 0.004 . 1 15 . . A 180 ALA HA . 19422 1 869 . 1 1 71 71 ALA HB1 H 1 1.587 0.005 . 1 27 . . A 180 ALA HB1 . 19422 1 870 . 1 1 71 71 ALA HB2 H 1 1.587 0.005 . 1 27 . . A 180 ALA HB2 . 19422 1 871 . 1 1 71 71 ALA HB3 H 1 1.587 0.005 . 1 27 . . A 180 ALA HB3 . 19422 1 872 . 1 1 71 71 ALA C C 13 177.935 0.000 . 1 1 . . A 180 ALA C . 19422 1 873 . 1 1 71 71 ALA CA C 13 52.276 0.052 . 1 11 . . A 180 ALA CA . 19422 1 874 . 1 1 71 71 ALA CB C 13 19.028 0.072 . 1 15 . . A 180 ALA CB . 19422 1 875 . 1 1 71 71 ALA N N 15 120.199 0.043 . 1 22 . . A 180 ALA N . 19422 1 876 . 1 1 72 72 GLY H H 1 7.916 0.006 . 1 22 . . A 181 GLY H . 19422 1 877 . 1 1 72 72 GLY HA2 H 1 3.783 0.005 . 2 10 . . A 181 GLY HA2 . 19422 1 878 . 1 1 72 72 GLY HA3 H 1 4.085 0.014 . 2 9 . . A 181 GLY HA3 . 19422 1 879 . 1 1 72 72 GLY C C 13 175.650 0.000 . 1 1 . . A 181 GLY C . 19422 1 880 . 1 1 72 72 GLY CA C 13 45.480 0.088 . 1 11 . . A 181 GLY CA . 19422 1 881 . 1 1 72 72 GLY N N 15 107.115 0.045 . 1 20 . . A 181 GLY N . 19422 1 882 . 1 1 73 73 GLU H H 1 7.887 0.008 . 1 26 . . A 182 GLU H . 19422 1 883 . 1 1 73 73 GLU HA H 1 4.701 0.007 . 1 16 . . A 182 GLU HA . 19422 1 884 . 1 1 73 73 GLU HB2 H 1 2.173 0.009 . 2 18 . . A 182 GLU HB2 . 19422 1 885 . 1 1 73 73 GLU HB3 H 1 1.799 0.012 . 2 16 . . A 182 GLU HB3 . 19422 1 886 . 1 1 73 73 GLU HG2 H 1 2.394 0.006 . 2 14 . . A 182 GLU HG2 . 19422 1 887 . 1 1 73 73 GLU HG3 H 1 2.178 0.009 . 2 15 . . A 182 GLU HG3 . 19422 1 888 . 1 1 73 73 GLU CA C 13 54.158 0.059 . 1 8 . . A 182 GLU CA . 19422 1 889 . 1 1 73 73 GLU CB C 13 28.461 0.052 . 1 17 . . A 182 GLU CB . 19422 1 890 . 1 1 73 73 GLU CG C 13 34.968 0.047 . 1 15 . . A 182 GLU CG . 19422 1 891 . 1 1 73 73 GLU N N 15 120.055 0.044 . 1 23 . . A 182 GLU N . 19422 1 892 . 1 1 74 74 PRO HA H 1 4.729 0.011 . 1 22 . . A 183 PRO HA . 19422 1 893 . 1 1 74 74 PRO HB2 H 1 2.455 0.010 . 2 17 . . A 183 PRO HB2 . 19422 1 894 . 1 1 74 74 PRO HB3 H 1 2.231 0.010 . 2 13 . . A 183 PRO HB3 . 19422 1 895 . 1 1 74 74 PRO HG2 H 1 2.138 0.017 . 2 6 . . A 183 PRO HG2 . 19422 1 896 . 1 1 74 74 PRO HG3 H 1 2.096 0.009 . 2 9 . . A 183 PRO HG3 . 19422 1 897 . 1 1 74 74 PRO HD2 H 1 4.094 0.008 . 2 14 . . A 183 PRO HD2 . 19422 1 898 . 1 1 74 74 PRO HD3 H 1 3.925 0.010 . 2 14 . . A 183 PRO HD3 . 19422 1 899 . 1 1 74 74 PRO C C 13 177.156 0.000 . 1 1 . . A 183 PRO C . 19422 1 900 . 1 1 74 74 PRO CA C 13 62.595 0.048 . 1 10 . . A 183 PRO CA . 19422 1 901 . 1 1 74 74 PRO CB C 13 33.002 0.041 . 1 18 . . A 183 PRO CB . 19422 1 902 . 1 1 74 74 PRO CG C 13 27.641 0.008 . 1 4 . . A 183 PRO CG . 19422 1 903 . 1 1 74 74 PRO CD C 13 50.779 0.031 . 1 14 . . A 183 PRO CD . 19422 1 904 . 1 1 75 75 ALA H H 1 9.082 0.054 . 1 30 . . A 184 ALA H . 19422 1 905 . 1 1 75 75 ALA HA H 1 3.372 0.009 . 1 17 . . A 184 ALA HA . 19422 1 906 . 1 1 75 75 ALA HB1 H 1 0.890 0.011 . 1 33 . . A 184 ALA HB1 . 19422 1 907 . 1 1 75 75 ALA HB2 H 1 0.890 0.011 . 1 33 . . A 184 ALA HB2 . 19422 1 908 . 1 1 75 75 ALA HB3 H 1 0.890 0.011 . 1 33 . . A 184 ALA HB3 . 19422 1 909 . 1 1 75 75 ALA C C 13 173.383 0.000 . 1 1 . . A 184 ALA C . 19422 1 910 . 1 1 75 75 ALA CA C 13 54.234 0.079 . 1 12 . . A 184 ALA CA . 19422 1 911 . 1 1 75 75 ALA CB C 13 19.100 0.035 . 1 19 . . A 184 ALA CB . 19422 1 912 . 1 1 75 75 ALA N N 15 124.966 0.109 . 1 27 . . A 184 ALA N . 19422 1 913 . 1 1 76 76 ASP H H 1 7.364 0.007 . 1 28 . . A 185 ASP H . 19422 1 914 . 1 1 76 76 ASP HA H 1 4.474 0.005 . 1 19 . . A 185 ASP HA . 19422 1 915 . 1 1 76 76 ASP HB2 H 1 2.984 0.006 . 2 12 . . A 185 ASP HB2 . 19422 1 916 . 1 1 76 76 ASP HB3 H 1 2.255 0.012 . 2 13 . . A 185 ASP HB3 . 19422 1 917 . 1 1 76 76 ASP C C 13 176.790 0.000 . 1 1 . . A 185 ASP C . 19422 1 918 . 1 1 76 76 ASP CA C 13 50.914 0.042 . 1 12 . . A 185 ASP CA . 19422 1 919 . 1 1 76 76 ASP CB C 13 39.354 0.045 . 1 12 . . A 185 ASP CB . 19422 1 920 . 1 1 76 76 ASP N N 15 107.028 0.021 . 1 24 . . A 185 ASP N . 19422 1 921 . 1 1 77 77 SER H H 1 7.676 0.018 . 1 34 . . A 186 SER H . 19422 1 922 . 1 1 77 77 SER HA H 1 4.328 0.007 . 1 26 . . A 186 SER HA . 19422 1 923 . 1 1 77 77 SER HB2 H 1 4.312 0.005 . 2 4 . . A 186 SER HB2 . 19422 1 924 . 1 1 77 77 SER HB3 H 1 4.091 0.005 . 2 14 . . A 186 SER HB3 . 19422 1 925 . 1 1 77 77 SER C C 13 174.699 0.000 . 1 1 . . A 186 SER C . 19422 1 926 . 1 1 77 77 SER CA C 13 57.769 0.059 . 1 15 . . A 186 SER CA . 19422 1 927 . 1 1 77 77 SER CB C 13 65.781 0.074 . 1 12 . . A 186 SER CB . 19422 1 928 . 1 1 77 77 SER N N 15 113.421 0.033 . 1 24 . . A 186 SER N . 19422 1 929 . 1 1 78 78 GLU H H 1 9.064 0.007 . 1 24 . . A 187 GLU H . 19422 1 930 . 1 1 78 78 GLU HA H 1 3.698 0.009 . 1 21 . . A 187 GLU HA . 19422 1 931 . 1 1 78 78 GLU HB2 H 1 1.987 0.007 . 1 13 . . A 187 GLU HB2 . 19422 1 932 . 1 1 78 78 GLU HB3 H 1 1.987 0.007 . 1 13 . . A 187 GLU HB3 . 19422 1 933 . 1 1 78 78 GLU HG2 H 1 2.269 0.009 . 1 16 . . A 187 GLU HG2 . 19422 1 934 . 1 1 78 78 GLU HG3 H 1 2.269 0.009 . 1 16 . . A 187 GLU HG3 . 19422 1 935 . 1 1 78 78 GLU C C 13 178.242 0.000 . 1 1 . . A 187 GLU C . 19422 1 936 . 1 1 78 78 GLU CA C 13 60.525 0.072 . 1 13 . . A 187 GLU CA . 19422 1 937 . 1 1 78 78 GLU CB C 13 29.271 0.073 . 1 6 . . A 187 GLU CB . 19422 1 938 . 1 1 78 78 GLU CG C 13 35.999 0.033 . 1 7 . . A 187 GLU CG . 19422 1 939 . 1 1 78 78 GLU N N 15 121.832 0.065 . 1 21 . . A 187 GLU N . 19422 1 940 . 1 1 79 79 GLY H H 1 8.688 0.005 . 1 25 . . A 188 GLY H . 19422 1 941 . 1 1 79 79 GLY HA2 H 1 3.676 0.005 . 2 13 . . A 188 GLY HA2 . 19422 1 942 . 1 1 79 79 GLY HA3 H 1 3.787 0.011 . 2 17 . . A 188 GLY HA3 . 19422 1 943 . 1 1 79 79 GLY C C 13 176.865 0.000 . 1 1 . . A 188 GLY C . 19422 1 944 . 1 1 79 79 GLY CA C 13 47.142 0.105 . 1 16 . . A 188 GLY CA . 19422 1 945 . 1 1 79 79 GLY N N 15 103.385 0.055 . 1 23 . . A 188 GLY N . 19422 1 946 . 1 1 80 80 ALA H H 1 7.716 0.017 . 1 34 . . A 189 ALA H . 19422 1 947 . 1 1 80 80 ALA HA H 1 4.040 0.017 . 1 18 . . A 189 ALA HA . 19422 1 948 . 1 1 80 80 ALA HB1 H 1 1.520 0.008 . 1 41 . . A 189 ALA HB1 . 19422 1 949 . 1 1 80 80 ALA HB2 H 1 1.520 0.008 . 1 41 . . A 189 ALA HB2 . 19422 1 950 . 1 1 80 80 ALA HB3 H 1 1.520 0.008 . 1 41 . . A 189 ALA HB3 . 19422 1 951 . 1 1 80 80 ALA C C 13 179.646 0.000 . 1 1 . . A 189 ALA C . 19422 1 952 . 1 1 80 80 ALA CA C 13 55.511 0.026 . 1 11 . . A 189 ALA CA . 19422 1 953 . 1 1 80 80 ALA CB C 13 18.211 0.066 . 1 24 . . A 189 ALA CB . 19422 1 954 . 1 1 80 80 ALA N N 15 125.710 0.031 . 1 24 . . A 189 ALA N . 19422 1 955 . 1 1 81 81 MET H H 1 8.569 0.018 . 1 28 . . A 190 MET H . 19422 1 956 . 1 1 81 81 MET HA H 1 4.060 0.011 . 1 22 . . A 190 MET HA . 19422 1 957 . 1 1 81 81 MET HB2 H 1 2.286 0.008 . 2 4 . . A 190 MET HB2 . 19422 1 958 . 1 1 81 81 MET HB3 H 1 1.857 0.009 . 2 22 . . A 190 MET HB3 . 19422 1 959 . 1 1 81 81 MET HG2 H 1 2.985 0.015 . 2 18 . . A 190 MET HG2 . 19422 1 960 . 1 1 81 81 MET HG3 H 1 2.099 0.008 . 2 16 . . A 190 MET HG3 . 19422 1 961 . 1 1 81 81 MET HE1 H 1 1.854 0.001 . 1 10 . . A 190 MET HE1 . 19422 1 962 . 1 1 81 81 MET HE2 H 1 1.854 0.001 . 1 10 . . A 190 MET HE2 . 19422 1 963 . 1 1 81 81 MET HE3 H 1 1.854 0.001 . 1 10 . . A 190 MET HE3 . 19422 1 964 . 1 1 81 81 MET C C 13 178.705 0.000 . 1 1 . . A 190 MET C . 19422 1 965 . 1 1 81 81 MET CA C 13 60.473 0.046 . 1 15 . . A 190 MET CA . 19422 1 966 . 1 1 81 81 MET CB C 13 33.599 0.072 . 1 8 . . A 190 MET CB . 19422 1 967 . 1 1 81 81 MET CG C 13 31.999 0.038 . 1 15 . . A 190 MET CG . 19422 1 968 . 1 1 81 81 MET CE C 13 15.696 0.007 . 1 10 . . A 190 MET CE . 19422 1 969 . 1 1 81 81 MET N N 15 117.503 0.012 . 1 20 . . A 190 MET N . 19422 1 970 . 1 1 82 82 ASP H H 1 8.820 0.011 . 1 31 . . A 191 ASP H . 19422 1 971 . 1 1 82 82 ASP HA H 1 4.276 0.007 . 1 15 . . A 191 ASP HA . 19422 1 972 . 1 1 82 82 ASP HB2 H 1 2.746 0.008 . 2 9 . . A 191 ASP HB2 . 19422 1 973 . 1 1 82 82 ASP HB3 H 1 2.646 0.009 . 2 12 . . A 191 ASP HB3 . 19422 1 974 . 1 1 82 82 ASP C C 13 178.528 0.000 . 1 1 . . A 191 ASP C . 19422 1 975 . 1 1 82 82 ASP CA C 13 57.152 0.044 . 1 10 . . A 191 ASP CA . 19422 1 976 . 1 1 82 82 ASP CB C 13 39.009 0.048 . 1 11 . . A 191 ASP CB . 19422 1 977 . 1 1 82 82 ASP N N 15 119.826 0.050 . 1 27 . . A 191 ASP N . 19422 1 978 . 1 1 83 83 ALA H H 1 7.544 0.010 . 1 28 . . A 192 ALA H . 19422 1 979 . 1 1 83 83 ALA HA H 1 3.905 0.005 . 1 19 . . A 192 ALA HA . 19422 1 980 . 1 1 83 83 ALA HB1 H 1 0.586 0.009 . 1 29 . . A 192 ALA HB1 . 19422 1 981 . 1 1 83 83 ALA HB2 H 1 0.586 0.009 . 1 29 . . A 192 ALA HB2 . 19422 1 982 . 1 1 83 83 ALA HB3 H 1 0.586 0.009 . 1 29 . . A 192 ALA HB3 . 19422 1 983 . 1 1 83 83 ALA C C 13 179.032 0.000 . 1 1 . . A 192 ALA C . 19422 1 984 . 1 1 83 83 ALA CA C 13 55.448 0.084 . 1 9 . . A 192 ALA CA . 19422 1 985 . 1 1 83 83 ALA CB C 13 15.703 0.075 . 1 11 . . A 192 ALA CB . 19422 1 986 . 1 1 83 83 ALA N N 15 123.880 0.026 . 1 23 . . A 192 ALA N . 19422 1 987 . 1 1 84 84 ALA H H 1 8.435 0.013 . 1 27 . . A 193 ALA H . 19422 1 988 . 1 1 84 84 ALA HA H 1 4.358 0.007 . 1 13 . . A 193 ALA HA . 19422 1 989 . 1 1 84 84 ALA HB1 H 1 1.721 0.008 . 1 37 . . A 193 ALA HB1 . 19422 1 990 . 1 1 84 84 ALA HB2 H 1 1.721 0.008 . 1 37 . . A 193 ALA HB2 . 19422 1 991 . 1 1 84 84 ALA HB3 H 1 1.721 0.008 . 1 37 . . A 193 ALA HB3 . 19422 1 992 . 1 1 84 84 ALA C C 13 179.427 0.000 . 1 1 . . A 193 ALA C . 19422 1 993 . 1 1 84 84 ALA CA C 13 55.521 0.039 . 1 6 . . A 193 ALA CA . 19422 1 994 . 1 1 84 84 ALA CB C 13 18.361 0.051 . 1 20 . . A 193 ALA CB . 19422 1 995 . 1 1 84 84 ALA N N 15 120.855 0.031 . 1 20 . . A 193 ALA N . 19422 1 996 . 1 1 85 85 GLU H H 1 8.778 0.014 . 1 29 . . A 194 GLU H . 19422 1 997 . 1 1 85 85 GLU HA H 1 4.375 0.013 . 1 12 . . A 194 GLU HA . 19422 1 998 . 1 1 85 85 GLU HB2 H 1 2.230 0.023 . 1 7 . . A 194 GLU HB2 . 19422 1 999 . 1 1 85 85 GLU HB3 H 1 2.230 0.023 . 1 7 . . A 194 GLU HB3 . 19422 1 1000 . 1 1 85 85 GLU HG2 H 1 2.405 0.031 . 2 4 . . A 194 GLU HG2 . 19422 1 1001 . 1 1 85 85 GLU HG3 H 1 2.193 0.000 . 2 1 . . A 194 GLU HG3 . 19422 1 1002 . 1 1 85 85 GLU C C 13 178.565 0.000 . 1 1 . . A 194 GLU C . 19422 1 1003 . 1 1 85 85 GLU CA C 13 58.780 0.097 . 1 11 . . A 194 GLU CA . 19422 1 1004 . 1 1 85 85 GLU CB C 13 27.301 0.000 . 1 1 . . A 194 GLU CB . 19422 1 1005 . 1 1 85 85 GLU CG C 13 34.430 0.000 . 1 1 . . A 194 GLU CG . 19422 1 1006 . 1 1 85 85 GLU N N 15 122.123 0.061 . 1 24 . . A 194 GLU N . 19422 1 1007 . 1 1 86 86 ASP H H 1 8.213 0.006 . 1 27 . . A 195 ASP H . 19422 1 1008 . 1 1 86 86 ASP HA H 1 4.408 0.011 . 1 13 . . A 195 ASP HA . 19422 1 1009 . 1 1 86 86 ASP HB2 H 1 2.837 0.006 . 2 12 . . A 195 ASP HB2 . 19422 1 1010 . 1 1 86 86 ASP HB3 H 1 2.630 0.014 . 2 9 . . A 195 ASP HB3 . 19422 1 1011 . 1 1 86 86 ASP C C 13 179.882 0.000 . 1 1 . . A 195 ASP C . 19422 1 1012 . 1 1 86 86 ASP CA C 13 57.421 0.052 . 1 11 . . A 195 ASP CA . 19422 1 1013 . 1 1 86 86 ASP CB C 13 39.518 0.006 . 1 9 . . A 195 ASP CB . 19422 1 1014 . 1 1 86 86 ASP N N 15 121.253 0.043 . 1 24 . . A 195 ASP N . 19422 1 1015 . 1 1 87 87 HIS H H 1 8.857 0.011 . 1 28 . . A 196 HIS H . 19422 1 1016 . 1 1 87 87 HIS HA H 1 4.172 0.014 . 1 9 . . A 196 HIS HA . 19422 1 1017 . 1 1 87 87 HIS HB2 H 1 4.202 0.012 . 2 11 . . A 196 HIS HB2 . 19422 1 1018 . 1 1 87 87 HIS HB3 H 1 3.389 0.022 . 2 12 . . A 196 HIS HB3 . 19422 1 1019 . 1 1 87 87 HIS HD2 H 1 7.167 0.010 . 1 23 . . A 196 HIS HD2 . 19422 1 1020 . 1 1 87 87 HIS HE1 H 1 8.267 0.015 . 1 15 . . A 196 HIS HE1 . 19422 1 1021 . 1 1 87 87 HIS C C 13 177.779 0.000 . 1 1 . . A 196 HIS C . 19422 1 1022 . 1 1 87 87 HIS CA C 13 61.442 0.034 . 1 7 . . A 196 HIS CA . 19422 1 1023 . 1 1 87 87 HIS CB C 13 31.474 0.042 . 1 7 . . A 196 HIS CB . 19422 1 1024 . 1 1 87 87 HIS CD2 C 13 117.289 0.050 . 1 14 . . A 196 HIS CD2 . 19422 1 1025 . 1 1 87 87 HIS CE1 C 13 139.346 0.039 . 1 9 . . A 196 HIS CE1 . 19422 1 1026 . 1 1 87 87 HIS N N 15 124.862 0.038 . 1 24 . . A 196 HIS N . 19422 1 1027 . 1 1 88 88 ARG H H 1 8.371 0.008 . 1 22 . . A 197 ARG H . 19422 1 1028 . 1 1 88 88 ARG HA H 1 3.001 0.008 . 1 10 . . A 197 ARG HA . 19422 1 1029 . 1 1 88 88 ARG HB2 H 1 1.820 0.003 . 1 4 . . A 197 ARG HB2 . 19422 1 1030 . 1 1 88 88 ARG HB3 H 1 1.820 0.003 . 1 4 . . A 197 ARG HB3 . 19422 1 1031 . 1 1 88 88 ARG HG2 H 1 0.484 0.008 . 2 3 . . A 197 ARG HG2 . 19422 1 1032 . 1 1 88 88 ARG HG3 H 1 1.098 0.024 . 2 6 . . A 197 ARG HG3 . 19422 1 1033 . 1 1 88 88 ARG HD3 H 1 2.270 0.003 . 2 3 . . A 197 ARG HD3 . 19422 1 1034 . 1 1 88 88 ARG C C 13 178.632 0.000 . 1 1 . . A 197 ARG C . 19422 1 1035 . 1 1 88 88 ARG CA C 13 60.121 0.058 . 1 6 . . A 197 ARG CA . 19422 1 1036 . 1 1 88 88 ARG CB C 13 30.529 0.025 . 1 2 . . A 197 ARG CB . 19422 1 1037 . 1 1 88 88 ARG N N 15 123.019 0.047 . 1 19 . . A 197 ARG N . 19422 1 1038 . 1 1 89 89 GLN H H 1 8.283 0.013 . 1 22 . . A 198 GLN H . 19422 1 1039 . 1 1 89 89 GLN HA H 1 3.780 0.016 . 1 10 . . A 198 GLN HA . 19422 1 1040 . 1 1 89 89 GLN HB2 H 1 2.069 0.008 . 2 4 . . A 198 GLN HB2 . 19422 1 1041 . 1 1 89 89 GLN HB3 H 1 1.963 0.008 . 2 4 . . A 198 GLN HB3 . 19422 1 1042 . 1 1 89 89 GLN HG2 H 1 2.616 0.007 . 2 6 . . A 198 GLN HG2 . 19422 1 1043 . 1 1 89 89 GLN HG3 H 1 2.285 0.004 . 2 4 . . A 198 GLN HG3 . 19422 1 1044 . 1 1 89 89 GLN C C 13 179.002 0.000 . 1 1 . . A 198 GLN C . 19422 1 1045 . 1 1 89 89 GLN CA C 13 58.513 0.079 . 1 5 . . A 198 GLN CA . 19422 1 1046 . 1 1 89 89 GLN CB C 13 27.753 0.077 . 1 4 . . A 198 GLN CB . 19422 1 1047 . 1 1 89 89 GLN CG C 13 33.855 0.044 . 1 4 . . A 198 GLN CG . 19422 1 1048 . 1 1 89 89 GLN N N 15 114.857 0.047 . 1 18 . . A 198 GLN N . 19422 1 1049 . 1 1 90 90 GLY H H 1 8.177 0.014 . 1 27 . . A 199 GLY H . 19422 1 1050 . 1 1 90 90 GLY HA2 H 1 3.694 0.095 . 1 20 . . A 199 GLY HA2 . 19422 1 1051 . 1 1 90 90 GLY HA3 H 1 3.694 0.095 . 1 20 . . A 199 GLY HA3 . 19422 1 1052 . 1 1 90 90 GLY C C 13 175.335 0.000 . 1 1 . . A 199 GLY C . 19422 1 1053 . 1 1 90 90 GLY CA C 13 46.966 0.061 . 1 13 . . A 199 GLY CA . 19422 1 1054 . 1 1 90 90 GLY N N 15 109.227 0.150 . 1 22 . . A 199 GLY N . 19422 1 1055 . 1 1 91 91 ILE H H 1 7.474 0.007 . 1 24 . . A 200 ILE H . 19422 1 1056 . 1 1 91 91 ILE HA H 1 3.493 0.010 . 1 12 . . A 200 ILE HA . 19422 1 1057 . 1 1 91 91 ILE HB H 1 1.812 0.009 . 1 10 . . A 200 ILE HB . 19422 1 1058 . 1 1 91 91 ILE HG12 H 1 1.359 0.013 . 1 10 . . A 200 ILE HG12 . 19422 1 1059 . 1 1 91 91 ILE HG13 H 1 0.985 0.018 . 1 5 . . A 200 ILE HG13 . 19422 1 1060 . 1 1 91 91 ILE HG21 H 1 0.311 0.019 . 1 31 . . A 200 ILE HG21 . 19422 1 1061 . 1 1 91 91 ILE HG22 H 1 0.311 0.019 . 1 31 . . A 200 ILE HG22 . 19422 1 1062 . 1 1 91 91 ILE HG23 H 1 0.311 0.019 . 1 31 . . A 200 ILE HG23 . 19422 1 1063 . 1 1 91 91 ILE HD11 H 1 0.711 0.007 . 1 28 . . A 200 ILE HD11 . 19422 1 1064 . 1 1 91 91 ILE HD12 H 1 0.711 0.007 . 1 28 . . A 200 ILE HD12 . 19422 1 1065 . 1 1 91 91 ILE HD13 H 1 0.711 0.007 . 1 28 . . A 200 ILE HD13 . 19422 1 1066 . 1 1 91 91 ILE C C 13 178.329 0.000 . 1 1 . . A 200 ILE C . 19422 1 1067 . 1 1 91 91 ILE CA C 13 64.940 0.040 . 1 7 . . A 200 ILE CA . 19422 1 1068 . 1 1 91 91 ILE CB C 13 36.330 0.003 . 1 3 . . A 200 ILE CB . 19422 1 1069 . 1 1 91 91 ILE CG1 C 13 28.105 0.044 . 1 3 . . A 200 ILE CG1 . 19422 1 1070 . 1 1 91 91 ILE CG2 C 13 16.987 0.070 . 1 17 . . A 200 ILE CG2 . 19422 1 1071 . 1 1 91 91 ILE CD1 C 13 11.932 0.050 . 1 14 . . A 200 ILE CD1 . 19422 1 1072 . 1 1 91 91 ILE N N 15 123.036 0.037 . 1 22 . . A 200 ILE N . 19422 1 1073 . 1 1 92 92 ALA H H 1 7.739 0.010 . 1 25 . . A 201 ALA H . 19422 1 1074 . 1 1 92 92 ALA HA H 1 4.501 0.008 . 1 11 . . A 201 ALA HA . 19422 1 1075 . 1 1 92 92 ALA HB1 H 1 1.248 0.005 . 1 19 . . A 201 ALA HB1 . 19422 1 1076 . 1 1 92 92 ALA HB2 H 1 1.248 0.005 . 1 19 . . A 201 ALA HB2 . 19422 1 1077 . 1 1 92 92 ALA HB3 H 1 1.248 0.005 . 1 19 . . A 201 ALA HB3 . 19422 1 1078 . 1 1 92 92 ALA C C 13 179.480 0.000 . 1 1 . . A 201 ALA C . 19422 1 1079 . 1 1 92 92 ALA CA C 13 53.082 0.020 . 1 6 . . A 201 ALA CA . 19422 1 1080 . 1 1 92 92 ALA CB C 13 18.054 0.062 . 1 13 . . A 201 ALA CB . 19422 1 1081 . 1 1 92 92 ALA N N 15 121.122 0.064 . 1 22 . . A 201 ALA N . 19422 1 1082 . 1 1 93 93 ARG H H 1 7.968 0.010 . 1 26 . . A 202 ARG H . 19422 1 1083 . 1 1 93 93 ARG HA H 1 3.853 0.012 . 1 15 . . A 202 ARG HA . 19422 1 1084 . 1 1 93 93 ARG HB2 H 1 1.725 0.012 . 2 12 . . A 202 ARG HB2 . 19422 1 1085 . 1 1 93 93 ARG HB3 H 1 1.599 0.017 . 2 9 . . A 202 ARG HB3 . 19422 1 1086 . 1 1 93 93 ARG HG2 H 1 1.493 0.021 . 2 5 . . A 202 ARG HG2 . 19422 1 1087 . 1 1 93 93 ARG HG3 H 1 1.366 0.016 . 2 3 . . A 202 ARG HG3 . 19422 1 1088 . 1 1 93 93 ARG HD2 H 1 3.156 0.007 . 1 8 . . A 202 ARG HD2 . 19422 1 1089 . 1 1 93 93 ARG HD3 H 1 3.156 0.007 . 1 8 . . A 202 ARG HD3 . 19422 1 1090 . 1 1 93 93 ARG HE H 1 7.036 0.002 . 1 9 . . A 202 ARG HE . 19422 1 1091 . 1 1 93 93 ARG HH11 H 1 6.840 0.000 . 2 1 . . A 202 ARG HH11 . 19422 1 1092 . 1 1 93 93 ARG HH21 H 1 6.546 0.013 . 2 2 . . A 202 ARG HH21 . 19422 1 1093 . 1 1 93 93 ARG C C 13 177.874 0.000 . 1 1 . . A 202 ARG C . 19422 1 1094 . 1 1 93 93 ARG CA C 13 58.391 0.037 . 1 11 . . A 202 ARG CA . 19422 1 1095 . 1 1 93 93 ARG CB C 13 31.163 0.087 . 1 13 . . A 202 ARG CB . 19422 1 1096 . 1 1 93 93 ARG CG C 13 27.681 0.000 . 1 1 . . A 202 ARG CG . 19422 1 1097 . 1 1 93 93 ARG CD C 13 43.436 0.044 . 1 3 . . A 202 ARG CD . 19422 1 1098 . 1 1 93 93 ARG N N 15 115.981 0.090 . 1 22 . . A 202 ARG N . 19422 1 1099 . 1 1 93 93 ARG NE N 15 83.489 0.009 . 1 8 . . A 202 ARG NE . 19422 1 1100 . 1 1 94 94 ASN H H 1 7.591 0.012 . 1 22 . . A 203 ASN H . 19422 1 1101 . 1 1 94 94 ASN HA H 1 4.362 0.011 . 1 11 . . A 203 ASN HA . 19422 1 1102 . 1 1 94 94 ASN HB2 H 1 2.227 0.015 . 2 12 . . A 203 ASN HB2 . 19422 1 1103 . 1 1 94 94 ASN HB3 H 1 1.555 0.013 . 2 13 . . A 203 ASN HB3 . 19422 1 1104 . 1 1 94 94 ASN HD21 H 1 7.535 0.006 . 2 7 . . A 203 ASN HD21 . 19422 1 1105 . 1 1 94 94 ASN HD22 H 1 7.179 0.005 . 2 7 . . A 203 ASN HD22 . 19422 1 1106 . 1 1 94 94 ASN C C 13 175.317 0.000 . 1 1 . . A 203 ASN C . 19422 1 1107 . 1 1 94 94 ASN CA C 13 53.644 0.049 . 1 9 . . A 203 ASN CA . 19422 1 1108 . 1 1 94 94 ASN CB C 13 40.307 0.062 . 1 11 . . A 203 ASN CB . 19422 1 1109 . 1 1 94 94 ASN N N 15 111.860 0.059 . 1 20 . . A 203 ASN N . 19422 1 1110 . 1 1 94 94 ASN ND2 N 15 116.399 0.019 . 1 11 . . A 203 ASN ND2 . 19422 1 1111 . 1 1 95 95 HIS H H 1 8.389 0.008 . 1 27 . . A 204 HIS H . 19422 1 1112 . 1 1 95 95 HIS HA H 1 4.670 0.013 . 1 15 . . A 204 HIS HA . 19422 1 1113 . 1 1 95 95 HIS HB2 H 1 2.648 0.011 . 2 10 . . A 204 HIS HB2 . 19422 1 1114 . 1 1 95 95 HIS HB3 H 1 2.371 0.012 . 2 10 . . A 204 HIS HB3 . 19422 1 1115 . 1 1 95 95 HIS HE1 H 1 8.384 0.000 . 1 1 . . A 204 HIS HE1 . 19422 1 1116 . 1 1 95 95 HIS C C 13 172.483 0.000 . 1 1 . . A 204 HIS C . 19422 1 1117 . 1 1 95 95 HIS CA C 13 59.079 0.065 . 1 11 . . A 204 HIS CA . 19422 1 1118 . 1 1 95 95 HIS CB C 13 33.877 0.059 . 1 6 . . A 204 HIS CB . 19422 1 1119 . 1 1 95 95 HIS CE1 C 13 136.786 0.000 . 1 1 . . A 204 HIS CE1 . 19422 1 1120 . 1 1 95 95 HIS N N 15 118.469 0.076 . 1 22 . . A 204 HIS N . 19422 1 1121 . 1 1 96 96 TYR H H 1 7.240 0.006 . 1 20 . . A 205 TYR H . 19422 1 1122 . 1 1 96 96 TYR HA H 1 4.363 0.021 . 1 9 . . A 205 TYR HA . 19422 1 1123 . 1 1 96 96 TYR HB2 H 1 3.566 0.039 . 2 16 . . A 205 TYR HB2 . 19422 1 1124 . 1 1 96 96 TYR HB3 H 1 2.997 0.010 . 2 16 . . A 205 TYR HB3 . 19422 1 1125 . 1 1 96 96 TYR HD1 H 1 6.703 0.018 . 3 29 . . A 205 TYR HD1 . 19422 1 1126 . 1 1 96 96 TYR HD2 H 1 6.703 0.018 . 3 29 . . A 205 TYR HD2 . 19422 1 1127 . 1 1 96 96 TYR HE1 H 1 6.100 0.007 . 3 17 . . A 205 TYR HE1 . 19422 1 1128 . 1 1 96 96 TYR HE2 H 1 6.100 0.007 . 3 17 . . A 205 TYR HE2 . 19422 1 1129 . 1 1 96 96 TYR C C 13 173.387 0.000 . 1 1 . . A 205 TYR C . 19422 1 1130 . 1 1 96 96 TYR CA C 13 56.400 0.013 . 1 5 . . A 205 TYR CA . 19422 1 1131 . 1 1 96 96 TYR CB C 13 39.523 0.077 . 1 16 . . A 205 TYR CB . 19422 1 1132 . 1 1 96 96 TYR CD1 C 13 134.903 0.061 . 3 16 . . A 205 TYR CD1 . 19422 1 1133 . 1 1 96 96 TYR CD2 C 13 134.903 0.061 . 3 16 . . A 205 TYR CD2 . 19422 1 1134 . 1 1 96 96 TYR CE1 C 13 116.199 0.056 . 3 12 . . A 205 TYR CE1 . 19422 1 1135 . 1 1 96 96 TYR CE2 C 13 116.199 0.056 . 3 12 . . A 205 TYR CE2 . 19422 1 1136 . 1 1 96 96 TYR N N 15 111.831 0.062 . 1 19 . . A 205 TYR N . 19422 1 1137 . 1 1 97 97 ASP H H 1 8.304 0.006 . 1 19 . . A 206 ASP H . 19422 1 1138 . 1 1 97 97 ASP HA H 1 4.033 0.007 . 1 12 . . A 206 ASP HA . 19422 1 1139 . 1 1 97 97 ASP HB2 H 1 2.654 0.006 . 2 5 . . A 206 ASP HB2 . 19422 1 1140 . 1 1 97 97 ASP HB3 H 1 2.543 0.011 . 2 7 . . A 206 ASP HB3 . 19422 1 1141 . 1 1 97 97 ASP C C 13 175.864 0.000 . 1 1 . . A 206 ASP C . 19422 1 1142 . 1 1 97 97 ASP CA C 13 56.391 0.072 . 1 8 . . A 206 ASP CA . 19422 1 1143 . 1 1 97 97 ASP CB C 13 40.166 0.042 . 1 6 . . A 206 ASP CB . 19422 1 1144 . 1 1 97 97 ASP N N 15 117.047 0.060 . 1 19 . . A 206 ASP N . 19422 1 1145 . 1 1 98 98 CYS H H 1 7.581 0.013 . 1 17 . . A 207 CYS H . 19422 1 1146 . 1 1 98 98 CYS HA H 1 4.694 0.002 . 1 3 . . A 207 CYS HA . 19422 1 1147 . 1 1 98 98 CYS HB2 H 1 2.748 0.008 . 2 10 . . A 207 CYS HB2 . 19422 1 1148 . 1 1 98 98 CYS HB3 H 1 2.198 0.009 . 2 9 . . A 207 CYS HB3 . 19422 1 1149 . 1 1 98 98 CYS C C 13 172.708 0.000 . 1 1 . . A 207 CYS C . 19422 1 1150 . 1 1 98 98 CYS CA C 13 57.910 0.029 . 1 5 . . A 207 CYS CA . 19422 1 1151 . 1 1 98 98 CYS CB C 13 26.861 0.097 . 1 6 . . A 207 CYS CB . 19422 1 1152 . 1 1 98 98 CYS N N 15 125.983 0.092 . 1 15 . . A 207 CYS N . 19422 1 1153 . 1 1 99 99 GLY H H 1 8.359 0.010 . 1 14 . . A 208 GLY H . 19422 1 1154 . 1 1 99 99 GLY HA2 H 1 3.877 0.009 . 2 5 . . A 208 GLY HA2 . 19422 1 1155 . 1 1 99 99 GLY HA3 H 1 3.941 0.008 . 2 2 . . A 208 GLY HA3 . 19422 1 1156 . 1 1 99 99 GLY C C 13 173.509 0.000 . 1 1 . . A 208 GLY C . 19422 1 1157 . 1 1 99 99 GLY CA C 13 44.579 0.043 . 1 7 . . A 208 GLY CA . 19422 1 1158 . 1 1 99 99 GLY N N 15 113.288 0.083 . 1 14 . . A 208 GLY N . 19422 1 1159 . 1 1 100 100 TYR H H 1 8.283 0.010 . 1 16 . . A 209 TYR H . 19422 1 1160 . 1 1 100 100 TYR HA H 1 3.965 0.013 . 1 12 . . A 209 TYR HA . 19422 1 1161 . 1 1 100 100 TYR HB2 H 1 3.066 0.008 . 2 10 . . A 209 TYR HB2 . 19422 1 1162 . 1 1 100 100 TYR HB3 H 1 2.797 0.008 . 2 11 . . A 209 TYR HB3 . 19422 1 1163 . 1 1 100 100 TYR HD1 H 1 7.319 0.006 . 3 20 . . A 209 TYR HD1 . 19422 1 1164 . 1 1 100 100 TYR HD2 H 1 7.319 0.006 . 3 20 . . A 209 TYR HD2 . 19422 1 1165 . 1 1 100 100 TYR HE1 H 1 6.624 0.004 . 3 15 . . A 209 TYR HE1 . 19422 1 1166 . 1 1 100 100 TYR HE2 H 1 6.624 0.004 . 3 15 . . A 209 TYR HE2 . 19422 1 1167 . 1 1 100 100 TYR C C 13 177.981 0.000 . 1 1 . . A 209 TYR C . 19422 1 1168 . 1 1 100 100 TYR CA C 13 64.964 0.065 . 1 7 . . A 209 TYR CA . 19422 1 1169 . 1 1 100 100 TYR CB C 13 38.046 0.035 . 1 10 . . A 209 TYR CB . 19422 1 1170 . 1 1 100 100 TYR CD1 C 13 132.734 0.045 . 3 13 . . A 209 TYR CD1 . 19422 1 1171 . 1 1 100 100 TYR CD2 C 13 132.734 0.045 . 3 13 . . A 209 TYR CD2 . 19422 1 1172 . 1 1 100 100 TYR CE1 C 13 118.146 0.030 . 3 11 . . A 209 TYR CE1 . 19422 1 1173 . 1 1 100 100 TYR CE2 C 13 118.146 0.030 . 3 11 . . A 209 TYR CE2 . 19422 1 1174 . 1 1 100 100 TYR N N 15 116.731 0.105 . 1 14 . . A 209 TYR N . 19422 1 1175 . 1 1 101 101 GLU H H 1 8.870 0.008 . 1 19 . . A 210 GLU H . 19422 1 1176 . 1 1 101 101 GLU HA H 1 4.089 0.024 . 1 5 . . A 210 GLU HA . 19422 1 1177 . 1 1 101 101 GLU HB2 H 1 2.066 0.010 . 2 3 . . A 210 GLU HB2 . 19422 1 1178 . 1 1 101 101 GLU HB3 H 1 1.975 0.029 . 2 5 . . A 210 GLU HB3 . 19422 1 1179 . 1 1 101 101 GLU HG2 H 1 2.279 0.003 . 1 7 . . A 210 GLU HG2 . 19422 1 1180 . 1 1 101 101 GLU HG3 H 1 2.279 0.003 . 1 7 . . A 210 GLU HG3 . 19422 1 1181 . 1 1 101 101 GLU C C 13 178.511 0.000 . 1 1 . . A 210 GLU C . 19422 1 1182 . 1 1 101 101 GLU CA C 13 60.166 0.105 . 1 3 . . A 210 GLU CA . 19422 1 1183 . 1 1 101 101 GLU CB C 13 28.747 0.078 . 1 2 . . A 210 GLU CB . 19422 1 1184 . 1 1 101 101 GLU CG C 13 36.546 0.022 . 1 6 . . A 210 GLU CG . 19422 1 1185 . 1 1 101 101 GLU N N 15 119.927 0.085 . 1 18 . . A 210 GLU N . 19422 1 1186 . 1 1 102 102 MET H H 1 8.047 0.028 . 1 9 . . A 211 MET H . 19422 1 1187 . 1 1 102 102 MET HA H 1 3.914 0.000 . 1 1 . . A 211 MET HA . 19422 1 1188 . 1 1 102 102 MET HB3 H 1 1.919 0.000 . 2 1 . . A 211 MET HB3 . 19422 1 1189 . 1 1 102 102 MET CA C 13 57.257 0.038 . 1 2 . . A 211 MET CA . 19422 1 1190 . 1 1 102 102 MET CB C 13 31.938 0.024 . 1 2 . . A 211 MET CB . 19422 1 1191 . 1 1 102 102 MET CG C 13 33.881 0.000 . 1 1 . . A 211 MET CG . 19422 1 1192 . 1 1 102 102 MET N N 15 120.242 0.161 . 1 7 . . A 211 MET N . 19422 1 1193 . 1 1 103 103 HIS H H 1 8.647 0.020 . 1 17 . . A 212 HIS H . 19422 1 1194 . 1 1 103 103 HIS HA H 1 3.977 0.015 . 1 10 . . A 212 HIS HA . 19422 1 1195 . 1 1 103 103 HIS HB2 H 1 3.192 0.014 . 2 8 . . A 212 HIS HB2 . 19422 1 1196 . 1 1 103 103 HIS HB3 H 1 2.935 0.013 . 2 8 . . A 212 HIS HB3 . 19422 1 1197 . 1 1 103 103 HIS HD2 H 1 6.759 0.008 . 1 19 . . A 212 HIS HD2 . 19422 1 1198 . 1 1 103 103 HIS HE1 H 1 8.350 0.012 . 1 17 . . A 212 HIS HE1 . 19422 1 1199 . 1 1 103 103 HIS HE2 H 1 11.623 0.005 . 1 7 . . A 212 HIS HE2 . 19422 1 1200 . 1 1 103 103 HIS C C 13 178.034 0.000 . 1 1 . . A 212 HIS C . 19422 1 1201 . 1 1 103 103 HIS CA C 13 59.099 0.027 . 1 4 . . A 212 HIS CA . 19422 1 1202 . 1 1 103 103 HIS CB C 13 33.381 0.050 . 1 10 . . A 212 HIS CB . 19422 1 1203 . 1 1 103 103 HIS CD2 C 13 114.830 0.043 . 1 14 . . A 212 HIS CD2 . 19422 1 1204 . 1 1 103 103 HIS CE1 C 13 140.314 0.024 . 1 12 . . A 212 HIS CE1 . 19422 1 1205 . 1 1 103 103 HIS N N 15 120.018 0.096 . 1 16 . . A 212 HIS N . 19422 1 1206 . 1 1 103 103 HIS NE2 N 15 187.999 0.027 . 1 6 . . A 212 HIS NE2 . 19422 1 1207 . 1 1 104 104 THR H H 1 8.140 0.012 . 1 21 . . A 213 THR H . 19422 1 1208 . 1 1 104 104 THR HA H 1 3.775 0.012 . 1 14 . . A 213 THR HA . 19422 1 1209 . 1 1 104 104 THR HB H 1 4.223 0.020 . 1 8 . . A 213 THR HB . 19422 1 1210 . 1 1 104 104 THR HG21 H 1 1.292 0.006 . 1 16 . . A 213 THR HG21 . 19422 1 1211 . 1 1 104 104 THR HG22 H 1 1.292 0.006 . 1 16 . . A 213 THR HG22 . 19422 1 1212 . 1 1 104 104 THR HG23 H 1 1.292 0.006 . 1 16 . . A 213 THR HG23 . 19422 1 1213 . 1 1 104 104 THR C C 13 176.569 0.000 . 1 1 . . A 213 THR C . 19422 1 1214 . 1 1 104 104 THR CA C 13 65.841 0.065 . 1 6 . . A 213 THR CA . 19422 1 1215 . 1 1 104 104 THR CB C 13 68.584 0.081 . 1 3 . . A 213 THR CB . 19422 1 1216 . 1 1 104 104 THR CG2 C 13 22.227 0.059 . 1 8 . . A 213 THR CG2 . 19422 1 1217 . 1 1 104 104 THR N N 15 107.780 0.030 . 1 18 . . A 213 THR N . 19422 1 1218 . 1 1 105 105 CYS H H 1 7.337 0.007 . 1 18 . . A 214 CYS H . 19422 1 1219 . 1 1 105 105 CYS HA H 1 4.039 0.010 . 1 5 . . A 214 CYS HA . 19422 1 1220 . 1 1 105 105 CYS HB2 H 1 3.099 0.007 . 2 2 . . A 214 CYS HB2 . 19422 1 1221 . 1 1 105 105 CYS HB3 H 1 2.719 0.012 . 2 3 . . A 214 CYS HB3 . 19422 1 1222 . 1 1 105 105 CYS CA C 13 63.078 0.031 . 1 3 . . A 214 CYS CA . 19422 1 1223 . 1 1 105 105 CYS N N 15 120.727 0.032 . 1 14 . . A 214 CYS N . 19422 1 1224 . 1 1 106 106 LEU H H 1 7.696 0.004 . 1 14 . . A 215 LEU H . 19422 1 1225 . 1 1 106 106 LEU HA H 1 3.406 0.028 . 1 18 . . A 215 LEU HA . 19422 1 1226 . 1 1 106 106 LEU HB2 H 1 1.835 0.011 . 2 10 . . A 215 LEU HB2 . 19422 1 1227 . 1 1 106 106 LEU HB3 H 1 1.485 0.016 . 2 7 . . A 215 LEU HB3 . 19422 1 1228 . 1 1 106 106 LEU HG H 1 1.458 0.010 . 1 5 . . A 215 LEU HG . 19422 1 1229 . 1 1 106 106 LEU HD11 H 1 0.936 0.018 . 2 27 . . A 215 LEU HD11 . 19422 1 1230 . 1 1 106 106 LEU HD12 H 1 0.936 0.018 . 2 27 . . A 215 LEU HD12 . 19422 1 1231 . 1 1 106 106 LEU HD13 H 1 0.936 0.018 . 2 27 . . A 215 LEU HD13 . 19422 1 1232 . 1 1 106 106 LEU HD21 H 1 -0.033 0.015 . 2 22 . . A 215 LEU HD21 . 19422 1 1233 . 1 1 106 106 LEU HD22 H 1 -0.033 0.015 . 2 22 . . A 215 LEU HD22 . 19422 1 1234 . 1 1 106 106 LEU HD23 H 1 -0.033 0.015 . 2 22 . . A 215 LEU HD23 . 19422 1 1235 . 1 1 106 106 LEU C C 13 176.549 0.000 . 1 1 . . A 215 LEU C . 19422 1 1236 . 1 1 106 106 LEU CA C 13 57.581 0.090 . 1 7 . . A 215 LEU CA . 19422 1 1237 . 1 1 106 106 LEU CB C 13 40.459 0.023 . 1 4 . . A 215 LEU CB . 19422 1 1238 . 1 1 106 106 LEU CG C 13 26.108 0.037 . 1 2 . . A 215 LEU CG . 19422 1 1239 . 1 1 106 106 LEU CD1 C 13 25.730 0.063 . 1 14 . . A 215 LEU CD1 . 19422 1 1240 . 1 1 106 106 LEU CD2 C 13 20.262 0.049 . 1 9 . . A 215 LEU CD2 . 19422 1 1241 . 1 1 106 106 LEU N N 15 121.760 0.016 . 1 12 . . A 215 LEU N . 19422 1 1242 . 1 1 107 107 GLY H H 1 7.849 0.029 . 1 20 . . A 216 GLY H . 19422 1 1243 . 1 1 107 107 GLY HA2 H 1 2.819 0.023 . 2 13 . . A 216 GLY HA2 . 19422 1 1244 . 1 1 107 107 GLY HA3 H 1 3.099 0.014 . 2 8 . . A 216 GLY HA3 . 19422 1 1245 . 1 1 107 107 GLY C C 13 174.717 0.000 . 1 1 . . A 216 GLY C . 19422 1 1246 . 1 1 107 107 GLY CA C 13 47.445 0.066 . 1 11 . . A 216 GLY CA . 19422 1 1247 . 1 1 107 107 GLY N N 15 101.717 0.104 . 1 18 . . A 216 GLY N . 19422 1 1248 . 1 1 108 108 GLU H H 1 7.572 0.005 . 1 19 . . A 217 GLU H . 19422 1 1249 . 1 1 108 108 GLU HA H 1 4.021 0.011 . 1 10 . . A 217 GLU HA . 19422 1 1250 . 1 1 108 108 GLU HB2 H 1 1.851 0.035 . 1 6 . . A 217 GLU HB2 . 19422 1 1251 . 1 1 108 108 GLU HB3 H 1 1.851 0.035 . 1 6 . . A 217 GLU HB3 . 19422 1 1252 . 1 1 108 108 GLU HG2 H 1 2.283 0.009 . 1 11 . . A 217 GLU HG2 . 19422 1 1253 . 1 1 108 108 GLU HG3 H 1 2.283 0.009 . 1 11 . . A 217 GLU HG3 . 19422 1 1254 . 1 1 108 108 GLU C C 13 179.892 0.000 . 1 1 . . A 217 GLU C . 19422 1 1255 . 1 1 108 108 GLU CA C 13 58.378 0.075 . 1 5 . . A 217 GLU CA . 19422 1 1256 . 1 1 108 108 GLU CB C 13 28.933 0.077 . 1 5 . . A 217 GLU CB . 19422 1 1257 . 1 1 108 108 GLU CG C 13 34.835 0.074 . 1 7 . . A 217 GLU CG . 19422 1 1258 . 1 1 108 108 GLU N N 15 115.126 0.057 . 1 17 . . A 217 GLU N . 19422 1 1259 . 1 1 109 109 MET H H 1 7.495 0.013 . 1 13 . . A 218 MET H . 19422 1 1260 . 1 1 109 109 MET HA H 1 3.993 0.007 . 1 12 . . A 218 MET HA . 19422 1 1261 . 1 1 109 109 MET HB2 H 1 1.873 0.017 . 2 6 . . A 218 MET HB2 . 19422 1 1262 . 1 1 109 109 MET HB3 H 1 2.282 0.000 . 2 1 . . A 218 MET HB3 . 19422 1 1263 . 1 1 109 109 MET HG2 H 1 2.289 0.012 . 2 5 . . A 218 MET HG2 . 19422 1 1264 . 1 1 109 109 MET HG3 H 1 1.633 0.007 . 2 2 . . A 218 MET HG3 . 19422 1 1265 . 1 1 109 109 MET HE1 H 1 1.921 0.014 . 1 4 . . A 218 MET HE1 . 19422 1 1266 . 1 1 109 109 MET HE2 H 1 1.921 0.014 . 1 4 . . A 218 MET HE2 . 19422 1 1267 . 1 1 109 109 MET HE3 H 1 1.921 0.014 . 1 4 . . A 218 MET HE3 . 19422 1 1268 . 1 1 109 109 MET C C 13 177.036 0.000 . 1 1 . . A 218 MET C . 19422 1 1269 . 1 1 109 109 MET CA C 13 58.596 0.083 . 1 7 . . A 218 MET CA . 19422 1 1270 . 1 1 109 109 MET CB C 13 32.582 0.024 . 1 5 . . A 218 MET CB . 19422 1 1271 . 1 1 109 109 MET CG C 13 30.617 0.028 . 1 5 . . A 218 MET CG . 19422 1 1272 . 1 1 109 109 MET N N 15 123.032 0.174 . 1 13 . . A 218 MET N . 19422 1 1273 . 1 1 110 110 TYR H H 1 7.521 0.020 . 1 21 . . A 219 TYR H . 19422 1 1274 . 1 1 110 110 TYR HA H 1 4.174 0.023 . 1 17 . . A 219 TYR HA . 19422 1 1275 . 1 1 110 110 TYR HB2 H 1 3.175 0.026 . 2 17 . . A 219 TYR HB2 . 19422 1 1276 . 1 1 110 110 TYR HB3 H 1 2.933 0.017 . 2 18 . . A 219 TYR HB3 . 19422 1 1277 . 1 1 110 110 TYR HD1 H 1 6.329 0.012 . 3 22 . . A 219 TYR HD1 . 19422 1 1278 . 1 1 110 110 TYR HD2 H 1 6.329 0.012 . 3 22 . . A 219 TYR HD2 . 19422 1 1279 . 1 1 110 110 TYR HE1 H 1 6.125 0.008 . 3 25 . . A 219 TYR HE1 . 19422 1 1280 . 1 1 110 110 TYR HE2 H 1 6.125 0.008 . 3 25 . . A 219 TYR HE2 . 19422 1 1281 . 1 1 110 110 TYR C C 13 176.350 0.000 . 1 1 . . A 219 TYR C . 19422 1 1282 . 1 1 110 110 TYR CA C 13 56.530 0.060 . 1 11 . . A 219 TYR CA . 19422 1 1283 . 1 1 110 110 TYR CB C 13 35.854 0.058 . 1 17 . . A 219 TYR CB . 19422 1 1284 . 1 1 110 110 TYR CD1 C 13 130.857 0.107 . 3 13 . . A 219 TYR CD1 . 19422 1 1285 . 1 1 110 110 TYR CD2 C 13 130.857 0.107 . 3 13 . . A 219 TYR CD2 . 19422 1 1286 . 1 1 110 110 TYR CE1 C 13 116.995 0.056 . 3 19 . . A 219 TYR CE1 . 19422 1 1287 . 1 1 110 110 TYR CE2 C 13 116.995 0.056 . 3 19 . . A 219 TYR CE2 . 19422 1 1288 . 1 1 110 110 TYR N N 15 115.483 0.067 . 1 19 . . A 219 TYR N . 19422 1 1289 . 1 1 111 111 VAL H H 1 6.817 0.008 . 1 20 . . A 220 VAL H . 19422 1 1290 . 1 1 111 111 VAL HA H 1 4.022 0.012 . 1 14 . . A 220 VAL HA . 19422 1 1291 . 1 1 111 111 VAL HB H 1 2.050 0.016 . 1 19 . . A 220 VAL HB . 19422 1 1292 . 1 1 111 111 VAL HG11 H 1 0.839 0.009 . 2 33 . . A 220 VAL HG11 . 19422 1 1293 . 1 1 111 111 VAL HG12 H 1 0.839 0.009 . 2 33 . . A 220 VAL HG12 . 19422 1 1294 . 1 1 111 111 VAL HG13 H 1 0.839 0.009 . 2 33 . . A 220 VAL HG13 . 19422 1 1295 . 1 1 111 111 VAL HG21 H 1 0.792 0.009 . 2 9 . . A 220 VAL HG21 . 19422 1 1296 . 1 1 111 111 VAL HG22 H 1 0.792 0.009 . 2 9 . . A 220 VAL HG22 . 19422 1 1297 . 1 1 111 111 VAL HG23 H 1 0.792 0.009 . 2 9 . . A 220 VAL HG23 . 19422 1 1298 . 1 1 111 111 VAL C C 13 176.266 0.000 . 1 1 . . A 220 VAL C . 19422 1 1299 . 1 1 111 111 VAL CA C 13 62.095 0.069 . 1 11 . . A 220 VAL CA . 19422 1 1300 . 1 1 111 111 VAL CB C 13 32.980 0.057 . 1 9 . . A 220 VAL CB . 19422 1 1301 . 1 1 111 111 VAL CG1 C 13 21.178 0.069 . 2 13 . . A 220 VAL CG1 . 19422 1 1302 . 1 1 111 111 VAL CG2 C 13 20.338 0.038 . 2 8 . . A 220 VAL CG2 . 19422 1 1303 . 1 1 111 111 VAL N N 15 109.054 0.163 . 1 16 . . A 220 VAL N . 19422 1 1304 . 1 1 112 112 SER H H 1 8.278 0.024 . 1 21 . . A 221 SER H . 19422 1 1305 . 1 1 112 112 SER HA H 1 4.368 0.011 . 1 15 . . A 221 SER HA . 19422 1 1306 . 1 1 112 112 SER HB2 H 1 3.898 0.009 . 2 12 . . A 221 SER HB2 . 19422 1 1307 . 1 1 112 112 SER HB3 H 1 3.773 0.012 . 2 12 . . A 221 SER HB3 . 19422 1 1308 . 1 1 112 112 SER C C 13 174.071 0.000 . 1 1 . . A 221 SER C . 19422 1 1309 . 1 1 112 112 SER CA C 13 59.950 0.087 . 1 10 . . A 221 SER CA . 19422 1 1310 . 1 1 112 112 SER CB C 13 63.608 0.084 . 1 12 . . A 221 SER CB . 19422 1 1311 . 1 1 112 112 SER N N 15 115.276 0.050 . 1 19 . . A 221 SER N . 19422 1 1312 . 1 1 113 113 ASP H H 1 8.238 0.008 . 1 23 . . A 222 ASP H . 19422 1 1313 . 1 1 113 113 ASP HA H 1 4.962 0.007 . 1 13 . . A 222 ASP HA . 19422 1 1314 . 1 1 113 113 ASP HB2 H 1 3.523 0.011 . 2 8 . . A 222 ASP HB2 . 19422 1 1315 . 1 1 113 113 ASP HB3 H 1 2.523 0.006 . 2 8 . . A 222 ASP HB3 . 19422 1 1316 . 1 1 113 113 ASP C C 13 176.246 0.000 . 1 1 . . A 222 ASP C . 19422 1 1317 . 1 1 113 113 ASP CA C 13 52.489 0.083 . 1 10 . . A 222 ASP CA . 19422 1 1318 . 1 1 113 113 ASP CB C 13 41.604 0.080 . 1 9 . . A 222 ASP CB . 19422 1 1319 . 1 1 113 113 ASP N N 15 122.686 0.067 . 1 21 . . A 222 ASP N . 19422 1 1320 . 1 1 114 114 GLU H H 1 8.932 0.015 . 1 20 . . A 223 GLU H . 19422 1 1321 . 1 1 114 114 GLU HA H 1 4.306 0.013 . 1 18 . . A 223 GLU HA . 19422 1 1322 . 1 1 114 114 GLU HB2 H 1 2.154 0.008 . 1 14 . . A 223 GLU HB2 . 19422 1 1323 . 1 1 114 114 GLU HB3 H 1 2.154 0.008 . 1 14 . . A 223 GLU HB3 . 19422 1 1324 . 1 1 114 114 GLU HG2 H 1 2.422 0.012 . 2 12 . . A 223 GLU HG2 . 19422 1 1325 . 1 1 114 114 GLU HG3 H 1 2.347 0.011 . 2 7 . . A 223 GLU HG3 . 19422 1 1326 . 1 1 114 114 GLU C C 13 177.201 0.000 . 1 1 . . A 223 GLU C . 19422 1 1327 . 1 1 114 114 GLU CA C 13 58.566 0.069 . 1 10 . . A 223 GLU CA . 19422 1 1328 . 1 1 114 114 GLU CB C 13 29.326 0.039 . 1 7 . . A 223 GLU CB . 19422 1 1329 . 1 1 114 114 GLU CG C 13 35.739 0.058 . 1 9 . . A 223 GLU CG . 19422 1 1330 . 1 1 114 114 GLU N N 15 124.836 0.031 . 1 17 . . A 223 GLU N . 19422 1 1331 . 1 1 115 115 ARG H H 1 8.429 0.004 . 1 25 . . A 224 ARG H . 19422 1 1332 . 1 1 115 115 ARG HA H 1 4.102 0.007 . 1 15 . . A 224 ARG HA . 19422 1 1333 . 1 1 115 115 ARG HB2 H 1 2.010 0.009 . 2 8 . . A 224 ARG HB2 . 19422 1 1334 . 1 1 115 115 ARG HB3 H 1 1.815 0.013 . 2 15 . . A 224 ARG HB3 . 19422 1 1335 . 1 1 115 115 ARG HG2 H 1 1.999 0.010 . 2 10 . . A 224 ARG HG2 . 19422 1 1336 . 1 1 115 115 ARG HG3 H 1 1.918 0.016 . 2 5 . . A 224 ARG HG3 . 19422 1 1337 . 1 1 115 115 ARG HD2 H 1 3.576 0.006 . 2 11 . . A 224 ARG HD2 . 19422 1 1338 . 1 1 115 115 ARG HD3 H 1 3.274 0.006 . 2 6 . . A 224 ARG HD3 . 19422 1 1339 . 1 1 115 115 ARG HE H 1 8.180 0.009 . 1 7 . . A 224 ARG HE . 19422 1 1340 . 1 1 115 115 ARG C C 13 181.161 0.000 . 1 1 . . A 224 ARG C . 19422 1 1341 . 1 1 115 115 ARG CA C 13 58.642 0.065 . 1 9 . . A 224 ARG CA . 19422 1 1342 . 1 1 115 115 ARG CB C 13 30.996 0.088 . 1 14 . . A 224 ARG CB . 19422 1 1343 . 1 1 115 115 ARG CG C 13 25.373 0.060 . 1 5 . . A 224 ARG CG . 19422 1 1344 . 1 1 115 115 ARG CD C 13 43.607 0.021 . 1 7 . . A 224 ARG CD . 19422 1 1345 . 1 1 115 115 ARG N N 15 117.537 0.059 . 1 22 . . A 224 ARG N . 19422 1 1346 . 1 1 115 115 ARG NE N 15 81.111 0.018 . 1 6 . . A 224 ARG NE . 19422 1 1347 . 1 1 116 116 PHE H H 1 7.830 0.013 . 1 31 . . A 225 PHE H . 19422 1 1348 . 1 1 116 116 PHE HA H 1 4.149 0.018 . 1 18 . . A 225 PHE HA . 19422 1 1349 . 1 1 116 116 PHE HB2 H 1 3.584 0.026 . 2 13 . . A 225 PHE HB2 . 19422 1 1350 . 1 1 116 116 PHE HB3 H 1 2.518 0.016 . 2 11 . . A 225 PHE HB3 . 19422 1 1351 . 1 1 116 116 PHE HD1 H 1 6.301 0.017 . 3 29 . . A 225 PHE HD1 . 19422 1 1352 . 1 1 116 116 PHE HD2 H 1 6.301 0.017 . 3 29 . . A 225 PHE HD2 . 19422 1 1353 . 1 1 116 116 PHE HE1 H 1 6.509 0.011 . 3 22 . . A 225 PHE HE1 . 19422 1 1354 . 1 1 116 116 PHE HE2 H 1 6.509 0.011 . 3 22 . . A 225 PHE HE2 . 19422 1 1355 . 1 1 116 116 PHE C C 13 177.880 0.000 . 1 1 . . A 225 PHE C . 19422 1 1356 . 1 1 116 116 PHE CA C 13 60.916 0.089 . 1 11 . . A 225 PHE CA . 19422 1 1357 . 1 1 116 116 PHE CB C 13 39.728 0.029 . 1 11 . . A 225 PHE CB . 19422 1 1358 . 1 1 116 116 PHE CD1 C 13 130.471 0.060 . 3 15 . . A 225 PHE CD1 . 19422 1 1359 . 1 1 116 116 PHE CD2 C 13 130.471 0.060 . 3 15 . . A 225 PHE CD2 . 19422 1 1360 . 1 1 116 116 PHE CE1 C 13 130.408 0.034 . 3 12 . . A 225 PHE CE1 . 19422 1 1361 . 1 1 116 116 PHE CE2 C 13 130.408 0.034 . 3 12 . . A 225 PHE CE2 . 19422 1 1362 . 1 1 116 116 PHE N N 15 116.733 0.052 . 1 23 . . A 225 PHE N . 19422 1 1363 . 1 1 117 117 THR H H 1 8.182 0.038 . 1 28 . . A 226 THR H . 19422 1 1364 . 1 1 117 117 THR HA H 1 3.637 0.012 . 1 24 . . A 226 THR HA . 19422 1 1365 . 1 1 117 117 THR HB H 1 3.952 0.009 . 1 17 . . A 226 THR HB . 19422 1 1366 . 1 1 117 117 THR HG21 H 1 1.250 0.008 . 1 33 . . A 226 THR HG21 . 19422 1 1367 . 1 1 117 117 THR HG22 H 1 1.250 0.008 . 1 33 . . A 226 THR HG22 . 19422 1 1368 . 1 1 117 117 THR HG23 H 1 1.250 0.008 . 1 33 . . A 226 THR HG23 . 19422 1 1369 . 1 1 117 117 THR C C 13 176.142 0.000 . 1 1 . . A 226 THR C . 19422 1 1370 . 1 1 117 117 THR CA C 13 67.025 0.093 . 1 13 . . A 226 THR CA . 19422 1 1371 . 1 1 117 117 THR CB C 13 68.865 0.081 . 1 12 . . A 226 THR CB . 19422 1 1372 . 1 1 117 117 THR CG2 C 13 23.458 0.041 . 1 17 . . A 226 THR CG2 . 19422 1 1373 . 1 1 117 117 THR N N 15 116.162 0.149 . 1 24 . . A 226 THR N . 19422 1 1374 . 1 1 118 118 ARG H H 1 8.388 0.009 . 1 26 . . A 227 ARG H . 19422 1 1375 . 1 1 118 118 ARG HA H 1 3.984 0.006 . 1 16 . . A 227 ARG HA . 19422 1 1376 . 1 1 118 118 ARG HB2 H 1 1.923 0.009 . 2 16 . . A 227 ARG HB2 . 19422 1 1377 . 1 1 118 118 ARG HB3 H 1 1.795 0.008 . 2 13 . . A 227 ARG HB3 . 19422 1 1378 . 1 1 118 118 ARG HG2 H 1 1.791 0.008 . 2 9 . . A 227 ARG HG2 . 19422 1 1379 . 1 1 118 118 ARG HG3 H 1 1.685 0.012 . 2 14 . . A 227 ARG HG3 . 19422 1 1380 . 1 1 118 118 ARG HD2 H 1 3.210 0.012 . 1 17 . . A 227 ARG HD2 . 19422 1 1381 . 1 1 118 118 ARG HD3 H 1 3.210 0.012 . 1 17 . . A 227 ARG HD3 . 19422 1 1382 . 1 1 118 118 ARG HE H 1 7.324 0.001 . 1 7 . . A 227 ARG HE . 19422 1 1383 . 1 1 118 118 ARG C C 13 178.758 0.000 . 1 1 . . A 227 ARG C . 19422 1 1384 . 1 1 118 118 ARG CA C 13 59.109 0.037 . 1 8 . . A 227 ARG CA . 19422 1 1385 . 1 1 118 118 ARG CB C 13 30.331 0.072 . 1 15 . . A 227 ARG CB . 19422 1 1386 . 1 1 118 118 ARG CG C 13 27.516 0.030 . 1 12 . . A 227 ARG CG . 19422 1 1387 . 1 1 118 118 ARG CD C 13 43.539 0.098 . 1 7 . . A 227 ARG CD . 19422 1 1388 . 1 1 118 118 ARG N N 15 115.469 0.030 . 1 24 . . A 227 ARG N . 19422 1 1389 . 1 1 118 118 ARG NE N 15 84.683 0.011 . 1 6 . . A 227 ARG NE . 19422 1 1390 . 1 1 119 119 ASN H H 1 6.883 0.008 . 1 28 . . A 228 ASN H . 19422 1 1391 . 1 1 119 119 ASN HA H 1 4.637 0.013 . 1 16 . . A 228 ASN HA . 19422 1 1392 . 1 1 119 119 ASN HB2 H 1 3.124 0.007 . 2 16 . . A 228 ASN HB2 . 19422 1 1393 . 1 1 119 119 ASN HB3 H 1 2.995 0.010 . 2 16 . . A 228 ASN HB3 . 19422 1 1394 . 1 1 119 119 ASN HD21 H 1 7.808 0.004 . 2 8 . . A 228 ASN HD21 . 19422 1 1395 . 1 1 119 119 ASN HD22 H 1 6.935 0.007 . 2 8 . . A 228 ASN HD22 . 19422 1 1396 . 1 1 119 119 ASN C C 13 177.791 0.039 . 1 2 . . A 228 ASN C . 19422 1 1397 . 1 1 119 119 ASN CA C 13 55.214 0.075 . 1 10 . . A 228 ASN CA . 19422 1 1398 . 1 1 119 119 ASN CB C 13 38.118 0.063 . 1 14 . . A 228 ASN CB . 19422 1 1399 . 1 1 119 119 ASN N N 15 116.518 0.038 . 1 26 . . A 228 ASN N . 19422 1 1400 . 1 1 119 119 ASN ND2 N 15 110.599 0.018 . 1 12 . . A 228 ASN ND2 . 19422 1 1401 . 1 1 120 120 ILE H H 1 8.636 0.011 . 1 30 . . A 229 ILE H . 19422 1 1402 . 1 1 120 120 ILE HA H 1 3.824 0.007 . 1 18 . . A 229 ILE HA . 19422 1 1403 . 1 1 120 120 ILE HB H 1 1.669 0.011 . 1 22 . . A 229 ILE HB . 19422 1 1404 . 1 1 120 120 ILE HG12 H 1 1.878 0.013 . 1 10 . . A 229 ILE HG12 . 19422 1 1405 . 1 1 120 120 ILE HG13 H 1 0.927 0.010 . 1 10 . . A 229 ILE HG13 . 19422 1 1406 . 1 1 120 120 ILE HG21 H 1 0.812 0.009 . 1 47 . . A 229 ILE HG21 . 19422 1 1407 . 1 1 120 120 ILE HG22 H 1 0.812 0.009 . 1 47 . . A 229 ILE HG22 . 19422 1 1408 . 1 1 120 120 ILE HG23 H 1 0.812 0.009 . 1 47 . . A 229 ILE HG23 . 19422 1 1409 . 1 1 120 120 ILE HD11 H 1 0.256 0.009 . 1 58 . . A 229 ILE HD11 . 19422 1 1410 . 1 1 120 120 ILE HD12 H 1 0.256 0.009 . 1 58 . . A 229 ILE HD12 . 19422 1 1411 . 1 1 120 120 ILE HD13 H 1 0.256 0.009 . 1 58 . . A 229 ILE HD13 . 19422 1 1412 . 1 1 120 120 ILE C C 13 178.564 0.000 . 1 1 . . A 229 ILE C . 19422 1 1413 . 1 1 120 120 ILE CA C 13 65.206 0.046 . 1 9 . . A 229 ILE CA . 19422 1 1414 . 1 1 120 120 ILE CB C 13 39.514 0.050 . 1 9 . . A 229 ILE CB . 19422 1 1415 . 1 1 120 120 ILE CG1 C 13 29.113 0.022 . 1 7 . . A 229 ILE CG1 . 19422 1 1416 . 1 1 120 120 ILE CG2 C 13 17.131 0.038 . 1 21 . . A 229 ILE CG2 . 19422 1 1417 . 1 1 120 120 ILE CD1 C 13 13.788 0.098 . 1 29 . . A 229 ILE CD1 . 19422 1 1418 . 1 1 120 120 ILE N N 15 122.529 0.042 . 1 25 . . A 229 ILE N . 19422 1 1419 . 1 1 121 121 ASP H H 1 8.866 0.010 . 1 30 . . A 230 ASP H . 19422 1 1420 . 1 1 121 121 ASP HA H 1 4.686 0.007 . 1 29 . . A 230 ASP HA . 19422 1 1421 . 1 1 121 121 ASP HB2 H 1 2.964 0.008 . 2 16 . . A 230 ASP HB2 . 19422 1 1422 . 1 1 121 121 ASP HB3 H 1 2.683 0.011 . 2 17 . . A 230 ASP HB3 . 19422 1 1423 . 1 1 121 121 ASP C C 13 177.491 0.000 . 1 1 . . A 230 ASP C . 19422 1 1424 . 1 1 121 121 ASP CA C 13 55.594 0.074 . 1 18 . . A 230 ASP CA . 19422 1 1425 . 1 1 121 121 ASP CB C 13 38.864 0.066 . 1 14 . . A 230 ASP CB . 19422 1 1426 . 1 1 121 121 ASP N N 15 118.458 0.059 . 1 27 . . A 230 ASP N . 19422 1 1427 . 1 1 122 122 ALA H H 1 7.074 0.010 . 1 24 . . A 231 ALA H . 19422 1 1428 . 1 1 122 122 ALA HA H 1 4.053 0.009 . 1 11 . . A 231 ALA HA . 19422 1 1429 . 1 1 122 122 ALA HB1 H 1 1.497 0.008 . 1 11 . . A 231 ALA HB1 . 19422 1 1430 . 1 1 122 122 ALA HB2 H 1 1.497 0.008 . 1 11 . . A 231 ALA HB2 . 19422 1 1431 . 1 1 122 122 ALA HB3 H 1 1.497 0.008 . 1 11 . . A 231 ALA HB3 . 19422 1 1432 . 1 1 122 122 ALA C C 13 179.554 0.000 . 1 1 . . A 231 ALA C . 19422 1 1433 . 1 1 122 122 ALA CA C 13 54.925 0.068 . 1 8 . . A 231 ALA CA . 19422 1 1434 . 1 1 122 122 ALA CB C 13 18.199 0.047 . 1 5 . . A 231 ALA CB . 19422 1 1435 . 1 1 122 122 ALA N N 15 123.132 0.071 . 1 21 . . A 231 ALA N . 19422 1 1436 . 1 1 123 123 ALA H H 1 7.505 0.005 . 1 21 . . A 232 ALA H . 19422 1 1437 . 1 1 123 123 ALA HA H 1 4.203 0.005 . 1 11 . . A 232 ALA HA . 19422 1 1438 . 1 1 123 123 ALA HB1 H 1 1.381 0.005 . 1 24 . . A 232 ALA HB1 . 19422 1 1439 . 1 1 123 123 ALA HB2 H 1 1.381 0.005 . 1 24 . . A 232 ALA HB2 . 19422 1 1440 . 1 1 123 123 ALA HB3 H 1 1.381 0.005 . 1 24 . . A 232 ALA HB3 . 19422 1 1441 . 1 1 123 123 ALA C C 13 178.208 0.000 . 1 1 . . A 232 ALA C . 19422 1 1442 . 1 1 123 123 ALA CA C 13 53.686 0.066 . 1 9 . . A 232 ALA CA . 19422 1 1443 . 1 1 123 123 ALA CB C 13 19.446 0.075 . 1 16 . . A 232 ALA CB . 19422 1 1444 . 1 1 123 123 ALA N N 15 116.232 0.031 . 1 19 . . A 232 ALA N . 19422 1 1445 . 1 1 124 124 LYS H H 1 6.678 0.006 . 1 22 . . A 233 LYS H . 19422 1 1446 . 1 1 124 124 LYS HA H 1 4.464 0.009 . 1 28 . . A 233 LYS HA . 19422 1 1447 . 1 1 124 124 LYS HB2 H 1 2.170 0.007 . 2 20 . . A 233 LYS HB2 . 19422 1 1448 . 1 1 124 124 LYS HB3 H 1 1.567 0.015 . 2 18 . . A 233 LYS HB3 . 19422 1 1449 . 1 1 124 124 LYS HG2 H 1 1.433 0.011 . 2 16 . . A 233 LYS HG2 . 19422 1 1450 . 1 1 124 124 LYS HG3 H 1 1.361 0.008 . 2 11 . . A 233 LYS HG3 . 19422 1 1451 . 1 1 124 124 LYS HD2 H 1 1.769 0.008 . 1 27 . . A 233 LYS HD2 . 19422 1 1452 . 1 1 124 124 LYS HD3 H 1 1.769 0.008 . 1 27 . . A 233 LYS HD3 . 19422 1 1453 . 1 1 124 124 LYS HE2 H 1 2.938 0.007 . 2 17 . . A 233 LYS HE2 . 19422 1 1454 . 1 1 124 124 LYS HE3 H 1 2.898 0.013 . 2 10 . . A 233 LYS HE3 . 19422 1 1455 . 1 1 124 124 LYS CA C 13 54.363 0.049 . 1 12 . . A 233 LYS CA . 19422 1 1456 . 1 1 124 124 LYS CB C 13 34.836 0.032 . 1 15 . . A 233 LYS CB . 19422 1 1457 . 1 1 124 124 LYS CG C 13 23.764 0.016 . 1 14 . . A 233 LYS CG . 19422 1 1458 . 1 1 124 124 LYS CD C 13 29.637 0.046 . 1 14 . . A 233 LYS CD . 19422 1 1459 . 1 1 124 124 LYS CE C 13 42.107 0.062 . 1 10 . . A 233 LYS CE . 19422 1 1460 . 1 1 124 124 LYS N N 15 116.503 0.037 . 1 20 . . A 233 LYS N . 19422 1 1461 . 1 1 125 125 PRO HA H 1 4.277 0.007 . 1 22 . . A 234 PRO HA . 19422 1 1462 . 1 1 125 125 PRO HB2 H 1 2.344 0.007 . 2 12 . . A 234 PRO HB2 . 19422 1 1463 . 1 1 125 125 PRO HB3 H 1 1.869 0.007 . 2 11 . . A 234 PRO HB3 . 19422 1 1464 . 1 1 125 125 PRO HG2 H 1 2.113 0.010 . 2 7 . . A 234 PRO HG2 . 19422 1 1465 . 1 1 125 125 PRO HG3 H 1 2.019 0.009 . 2 7 . . A 234 PRO HG3 . 19422 1 1466 . 1 1 125 125 PRO HD2 H 1 3.895 0.007 . 2 19 . . A 234 PRO HD2 . 19422 1 1467 . 1 1 125 125 PRO HD3 H 1 3.598 0.007 . 2 16 . . A 234 PRO HD3 . 19422 1 1468 . 1 1 125 125 PRO C C 13 177.398 0.000 . 1 1 . . A 234 PRO C . 19422 1 1469 . 1 1 125 125 PRO CA C 13 64.067 0.049 . 1 11 . . A 234 PRO CA . 19422 1 1470 . 1 1 125 125 PRO CB C 13 31.749 0.060 . 1 13 . . A 234 PRO CB . 19422 1 1471 . 1 1 125 125 PRO CG C 13 27.840 0.053 . 1 9 . . A 234 PRO CG . 19422 1 1472 . 1 1 125 125 PRO CD C 13 51.098 0.064 . 1 20 . . A 234 PRO CD . 19422 1 1473 . 1 1 126 126 GLY H H 1 8.705 0.005 . 1 29 . . A 235 GLY H . 19422 1 1474 . 1 1 126 126 GLY HA2 H 1 3.942 0.007 . 2 14 . . A 235 GLY HA2 . 19422 1 1475 . 1 1 126 126 GLY HA3 H 1 4.205 0.004 . 2 10 . . A 235 GLY HA3 . 19422 1 1476 . 1 1 126 126 GLY C C 13 174.848 0.000 . 1 1 . . A 235 GLY C . 19422 1 1477 . 1 1 126 126 GLY CA C 13 45.098 0.080 . 1 13 . . A 235 GLY CA . 19422 1 1478 . 1 1 126 126 GLY N N 15 112.543 0.041 . 1 27 . . A 235 GLY N . 19422 1 1479 . 1 1 127 127 LEU H H 1 7.919 0.014 . 1 33 . . A 236 LEU H . 19422 1 1480 . 1 1 127 127 LEU HA H 1 4.270 0.008 . 1 31 . . A 236 LEU HA . 19422 1 1481 . 1 1 127 127 LEU HB2 H 1 2.043 0.009 . 2 19 . . A 236 LEU HB2 . 19422 1 1482 . 1 1 127 127 LEU HB3 H 1 1.412 0.011 . 2 17 . . A 236 LEU HB3 . 19422 1 1483 . 1 1 127 127 LEU HG H 1 1.259 0.011 . 1 23 . . A 236 LEU HG . 19422 1 1484 . 1 1 127 127 LEU HD11 H 1 0.908 0.011 . 2 33 . . A 236 LEU HD11 . 19422 1 1485 . 1 1 127 127 LEU HD12 H 1 0.908 0.011 . 2 33 . . A 236 LEU HD12 . 19422 1 1486 . 1 1 127 127 LEU HD13 H 1 0.908 0.011 . 2 33 . . A 236 LEU HD13 . 19422 1 1487 . 1 1 127 127 LEU HD21 H 1 0.954 0.007 . 2 31 . . A 236 LEU HD21 . 19422 1 1488 . 1 1 127 127 LEU HD22 H 1 0.954 0.007 . 2 31 . . A 236 LEU HD22 . 19422 1 1489 . 1 1 127 127 LEU HD23 H 1 0.954 0.007 . 2 31 . . A 236 LEU HD23 . 19422 1 1490 . 1 1 127 127 LEU C C 13 177.242 0.000 . 1 1 . . A 236 LEU C . 19422 1 1491 . 1 1 127 127 LEU CA C 13 57.890 0.048 . 1 18 . . A 236 LEU CA . 19422 1 1492 . 1 1 127 127 LEU CB C 13 41.658 0.034 . 1 9 . . A 236 LEU CB . 19422 1 1493 . 1 1 127 127 LEU CG C 13 27.402 0.101 . 1 9 . . A 236 LEU CG . 19422 1 1494 . 1 1 127 127 LEU CD1 C 13 24.787 0.029 . 1 24 . . A 236 LEU CD1 . 19422 1 1495 . 1 1 127 127 LEU CD2 C 13 27.564 0.021 . 1 20 . . A 236 LEU CD2 . 19422 1 1496 . 1 1 127 127 LEU N N 15 126.659 0.014 . 1 22 . . A 236 LEU N . 19422 1 1497 . 1 1 128 128 ALA H H 1 10.901 0.008 . 1 47 . . A 237 ALA H . 19422 1 1498 . 1 1 128 128 ALA HA H 1 3.745 0.011 . 1 25 . . A 237 ALA HA . 19422 1 1499 . 1 1 128 128 ALA HB1 H 1 1.359 0.013 . 1 29 . . A 237 ALA HB1 . 19422 1 1500 . 1 1 128 128 ALA HB2 H 1 1.359 0.013 . 1 29 . . A 237 ALA HB2 . 19422 1 1501 . 1 1 128 128 ALA HB3 H 1 1.359 0.013 . 1 29 . . A 237 ALA HB3 . 19422 1 1502 . 1 1 128 128 ALA C C 13 179.077 0.000 . 1 1 . . A 237 ALA C . 19422 1 1503 . 1 1 128 128 ALA CA C 13 56.464 0.067 . 1 14 . . A 237 ALA CA . 19422 1 1504 . 1 1 128 128 ALA CB C 13 17.932 0.077 . 1 14 . . A 237 ALA CB . 19422 1 1505 . 1 1 128 128 ALA N N 15 126.005 0.029 . 1 30 . . A 237 ALA N . 19422 1 1506 . 1 1 129 129 ALA H H 1 8.168 0.008 . 1 23 . . A 238 ALA H . 19422 1 1507 . 1 1 129 129 ALA HA H 1 3.764 0.010 . 1 13 . . A 238 ALA HA . 19422 1 1508 . 1 1 129 129 ALA HB1 H 1 1.342 0.005 . 1 20 . . A 238 ALA HB1 . 19422 1 1509 . 1 1 129 129 ALA HB2 H 1 1.342 0.005 . 1 20 . . A 238 ALA HB2 . 19422 1 1510 . 1 1 129 129 ALA HB3 H 1 1.342 0.005 . 1 20 . . A 238 ALA HB3 . 19422 1 1511 . 1 1 129 129 ALA C C 13 178.967 0.000 . 1 1 . . A 238 ALA C . 19422 1 1512 . 1 1 129 129 ALA CA C 13 54.549 0.034 . 1 10 . . A 238 ALA CA . 19422 1 1513 . 1 1 129 129 ALA CB C 13 17.675 0.077 . 1 12 . . A 238 ALA CB . 19422 1 1514 . 1 1 129 129 ALA N N 15 118.189 0.040 . 1 18 . . A 238 ALA N . 19422 1 1515 . 1 1 130 130 TYR H H 1 7.940 0.011 . 1 23 . . A 239 TYR H . 19422 1 1516 . 1 1 130 130 TYR HA H 1 4.073 0.010 . 1 26 . . A 239 TYR HA . 19422 1 1517 . 1 1 130 130 TYR HB2 H 1 3.251 0.010 . 2 20 . . A 239 TYR HB2 . 19422 1 1518 . 1 1 130 130 TYR HB3 H 1 3.024 0.011 . 2 15 . . A 239 TYR HB3 . 19422 1 1519 . 1 1 130 130 TYR HD1 H 1 7.443 0.005 . 3 16 . . A 239 TYR HD1 . 19422 1 1520 . 1 1 130 130 TYR HD2 H 1 7.443 0.005 . 3 16 . . A 239 TYR HD2 . 19422 1 1521 . 1 1 130 130 TYR HE1 H 1 6.851 0.007 . 3 31 . . A 239 TYR HE1 . 19422 1 1522 . 1 1 130 130 TYR HE2 H 1 6.851 0.007 . 3 31 . . A 239 TYR HE2 . 19422 1 1523 . 1 1 130 130 TYR C C 13 177.802 0.000 . 1 1 . . A 239 TYR C . 19422 1 1524 . 1 1 130 130 TYR CA C 13 62.144 0.054 . 1 15 . . A 239 TYR CA . 19422 1 1525 . 1 1 130 130 TYR CB C 13 39.874 0.057 . 1 16 . . A 239 TYR CB . 19422 1 1526 . 1 1 130 130 TYR CD1 C 13 132.167 0.051 . 3 11 . . A 239 TYR CD1 . 19422 1 1527 . 1 1 130 130 TYR CD2 C 13 132.167 0.051 . 3 11 . . A 239 TYR CD2 . 19422 1 1528 . 1 1 130 130 TYR CE1 C 13 116.766 0.025 . 3 18 . . A 239 TYR CE1 . 19422 1 1529 . 1 1 130 130 TYR CE2 C 13 116.766 0.025 . 3 18 . . A 239 TYR CE2 . 19422 1 1530 . 1 1 130 130 TYR N N 15 121.259 0.075 . 1 19 . . A 239 TYR N . 19422 1 1531 . 1 1 131 131 MET H H 1 9.169 0.007 . 1 29 . . A 240 MET H . 19422 1 1532 . 1 1 131 131 MET HA H 1 3.300 0.022 . 1 13 . . A 240 MET HA . 19422 1 1533 . 1 1 131 131 MET HB2 H 1 2.026 0.010 . 2 18 . . A 240 MET HB2 . 19422 1 1534 . 1 1 131 131 MET HB3 H 1 1.495 0.015 . 2 16 . . A 240 MET HB3 . 19422 1 1535 . 1 1 131 131 MET HG2 H 1 2.205 0.008 . 1 21 . . A 240 MET HG2 . 19422 1 1536 . 1 1 131 131 MET HG3 H 1 2.205 0.008 . 1 21 . . A 240 MET HG3 . 19422 1 1537 . 1 1 131 131 MET HE1 H 1 1.522 0.006 . 1 8 . . A 240 MET HE1 . 19422 1 1538 . 1 1 131 131 MET HE2 H 1 1.522 0.006 . 1 8 . . A 240 MET HE2 . 19422 1 1539 . 1 1 131 131 MET HE3 H 1 1.522 0.006 . 1 8 . . A 240 MET HE3 . 19422 1 1540 . 1 1 131 131 MET C C 13 177.926 0.000 . 1 1 . . A 240 MET C . 19422 1 1541 . 1 1 131 131 MET CA C 13 60.325 0.040 . 1 9 . . A 240 MET CA . 19422 1 1542 . 1 1 131 131 MET CB C 13 33.236 0.115 . 1 14 . . A 240 MET CB . 19422 1 1543 . 1 1 131 131 MET CG C 13 31.473 0.058 . 1 10 . . A 240 MET CG . 19422 1 1544 . 1 1 131 131 MET CE C 13 15.529 0.099 . 1 9 . . A 240 MET CE . 19422 1 1545 . 1 1 131 131 MET N N 15 116.383 0.080 . 1 25 . . A 240 MET N . 19422 1 1546 . 1 1 132 132 ARG H H 1 8.479 0.011 . 1 24 . . A 241 ARG H . 19422 1 1547 . 1 1 132 132 ARG HA H 1 3.397 0.015 . 1 18 . . A 241 ARG HA . 19422 1 1548 . 1 1 132 132 ARG HB2 H 1 2.010 0.006 . 2 7 . . A 241 ARG HB2 . 19422 1 1549 . 1 1 132 132 ARG HB3 H 1 1.888 0.010 . 2 8 . . A 241 ARG HB3 . 19422 1 1550 . 1 1 132 132 ARG HG2 H 1 1.378 0.020 . 2 8 . . A 241 ARG HG2 . 19422 1 1551 . 1 1 132 132 ARG HG3 H 1 1.114 0.017 . 2 3 . . A 241 ARG HG3 . 19422 1 1552 . 1 1 132 132 ARG HD2 H 1 3.025 0.011 . 1 13 . . A 241 ARG HD2 . 19422 1 1553 . 1 1 132 132 ARG HD3 H 1 3.025 0.011 . 1 13 . . A 241 ARG HD3 . 19422 1 1554 . 1 1 132 132 ARG HH21 H 1 7.278 0.000 . 2 1 . . A 241 ARG HH21 . 19422 1 1555 . 1 1 132 132 ARG C C 13 178.188 0.000 . 1 1 . . A 241 ARG C . 19422 1 1556 . 1 1 132 132 ARG CA C 13 60.728 0.060 . 1 12 . . A 241 ARG CA . 19422 1 1557 . 1 1 132 132 ARG CB C 13 28.104 0.084 . 1 4 . . A 241 ARG CB . 19422 1 1558 . 1 1 132 132 ARG CD C 13 42.529 0.063 . 1 5 . . A 241 ARG CD . 19422 1 1559 . 1 1 132 132 ARG N N 15 118.201 0.039 . 1 21 . . A 241 ARG N . 19422 1 1560 . 1 1 133 133 ASP H H 1 8.016 0.005 . 1 30 . . A 242 ASP H . 19422 1 1561 . 1 1 133 133 ASP HA H 1 4.165 0.010 . 1 14 . . A 242 ASP HA . 19422 1 1562 . 1 1 133 133 ASP HB2 H 1 2.588 0.023 . 2 14 . . A 242 ASP HB2 . 19422 1 1563 . 1 1 133 133 ASP HB3 H 1 2.253 0.005 . 2 14 . . A 242 ASP HB3 . 19422 1 1564 . 1 1 133 133 ASP C C 13 178.707 0.000 . 1 1 . . A 242 ASP C . 19422 1 1565 . 1 1 133 133 ASP CA C 13 57.489 0.045 . 1 9 . . A 242 ASP CA . 19422 1 1566 . 1 1 133 133 ASP CB C 13 39.827 0.048 . 1 13 . . A 242 ASP CB . 19422 1 1567 . 1 1 133 133 ASP N N 15 119.314 0.023 . 1 22 . . A 242 ASP N . 19422 1 1568 . 1 1 134 134 ALA H H 1 8.620 0.014 . 1 29 . . A 243 ALA H . 19422 1 1569 . 1 1 134 134 ALA HA H 1 4.399 0.011 . 1 12 . . A 243 ALA HA . 19422 1 1570 . 1 1 134 134 ALA HB1 H 1 1.443 0.010 . 1 35 . . A 243 ALA HB1 . 19422 1 1571 . 1 1 134 134 ALA HB2 H 1 1.443 0.010 . 1 35 . . A 243 ALA HB2 . 19422 1 1572 . 1 1 134 134 ALA HB3 H 1 1.443 0.010 . 1 35 . . A 243 ALA HB3 . 19422 1 1573 . 1 1 134 134 ALA C C 13 179.891 0.000 . 1 1 . . A 243 ALA C . 19422 1 1574 . 1 1 134 134 ALA CA C 13 54.946 0.014 . 1 7 . . A 243 ALA CA . 19422 1 1575 . 1 1 134 134 ALA CB C 13 19.100 0.038 . 1 24 . . A 243 ALA CB . 19422 1 1576 . 1 1 134 134 ALA N N 15 127.195 0.011 . 1 21 . . A 243 ALA N . 19422 1 1577 . 1 1 135 135 ILE H H 1 8.871 0.012 . 1 26 . . A 244 ILE H . 19422 1 1578 . 1 1 135 135 ILE HA H 1 3.540 0.006 . 1 23 . . A 244 ILE HA . 19422 1 1579 . 1 1 135 135 ILE HB H 1 1.839 0.012 . 1 20 . . A 244 ILE HB . 19422 1 1580 . 1 1 135 135 ILE HG12 H 1 0.597 0.012 . 1 17 . . A 244 ILE HG12 . 19422 1 1581 . 1 1 135 135 ILE HG13 H 1 0.852 0.022 . 1 5 . . A 244 ILE HG13 . 19422 1 1582 . 1 1 135 135 ILE HG21 H 1 0.257 0.006 . 1 23 . . A 244 ILE HG21 . 19422 1 1583 . 1 1 135 135 ILE HG22 H 1 0.257 0.006 . 1 23 . . A 244 ILE HG22 . 19422 1 1584 . 1 1 135 135 ILE HG23 H 1 0.257 0.006 . 1 23 . . A 244 ILE HG23 . 19422 1 1585 . 1 1 135 135 ILE HD11 H 1 0.251 0.009 . 1 23 . . A 244 ILE HD11 . 19422 1 1586 . 1 1 135 135 ILE HD12 H 1 0.251 0.009 . 1 23 . . A 244 ILE HD12 . 19422 1 1587 . 1 1 135 135 ILE HD13 H 1 0.251 0.009 . 1 23 . . A 244 ILE HD13 . 19422 1 1588 . 1 1 135 135 ILE C C 13 179.591 0.000 . 1 1 . . A 244 ILE C . 19422 1 1589 . 1 1 135 135 ILE CA C 13 65.737 0.045 . 1 15 . . A 244 ILE CA . 19422 1 1590 . 1 1 135 135 ILE CB C 13 37.579 0.040 . 1 9 . . A 244 ILE CB . 19422 1 1591 . 1 1 135 135 ILE CG1 C 13 30.021 0.054 . 1 4 . . A 244 ILE CG1 . 19422 1 1592 . 1 1 135 135 ILE CG2 C 13 15.475 0.055 . 1 19 . . A 244 ILE CG2 . 19422 1 1593 . 1 1 135 135 ILE CD1 C 13 13.448 0.012 . 1 8 . . A 244 ILE CD1 . 19422 1 1594 . 1 1 135 135 ILE N N 15 120.697 0.084 . 1 21 . . A 244 ILE N . 19422 1 1595 . 1 1 136 136 LEU H H 1 8.311 0.015 . 1 24 . . A 245 LEU H . 19422 1 1596 . 1 1 136 136 LEU HA H 1 3.987 0.020 . 1 13 . . A 245 LEU HA . 19422 1 1597 . 1 1 136 136 LEU HB2 H 1 1.731 0.011 . 2 14 . . A 245 LEU HB2 . 19422 1 1598 . 1 1 136 136 LEU HB3 H 1 1.638 0.010 . 2 12 . . A 245 LEU HB3 . 19422 1 1599 . 1 1 136 136 LEU HG H 1 0.839 0.005 . 1 8 . . A 245 LEU HG . 19422 1 1600 . 1 1 136 136 LEU HD11 H 1 0.848 0.004 . 2 28 . . A 245 LEU HD11 . 19422 1 1601 . 1 1 136 136 LEU HD12 H 1 0.848 0.004 . 2 28 . . A 245 LEU HD12 . 19422 1 1602 . 1 1 136 136 LEU HD13 H 1 0.848 0.004 . 2 28 . . A 245 LEU HD13 . 19422 1 1603 . 1 1 136 136 LEU HD21 H 1 0.252 0.010 . 2 6 . . A 245 LEU HD21 . 19422 1 1604 . 1 1 136 136 LEU HD22 H 1 0.252 0.010 . 2 6 . . A 245 LEU HD22 . 19422 1 1605 . 1 1 136 136 LEU HD23 H 1 0.252 0.010 . 2 6 . . A 245 LEU HD23 . 19422 1 1606 . 1 1 136 136 LEU C C 13 179.065 0.000 . 1 1 . . A 245 LEU C . 19422 1 1607 . 1 1 136 136 LEU CA C 13 58.462 0.064 . 1 8 . . A 245 LEU CA . 19422 1 1608 . 1 1 136 136 LEU CB C 13 41.173 0.067 . 1 12 . . A 245 LEU CB . 19422 1 1609 . 1 1 136 136 LEU CG C 13 28.024 0.000 . 1 2 . . A 245 LEU CG . 19422 1 1610 . 1 1 136 136 LEU CD1 C 13 24.051 0.055 . 2 19 . . A 245 LEU CD1 . 19422 1 1611 . 1 1 136 136 LEU N N 15 121.753 0.051 . 1 22 . . A 245 LEU N . 19422 1 1612 . 1 1 137 137 ALA H H 1 8.100 0.007 . 1 26 . . A 246 ALA H . 19422 1 1613 . 1 1 137 137 ALA HA H 1 4.081 0.009 . 1 19 . . A 246 ALA HA . 19422 1 1614 . 1 1 137 137 ALA HB1 H 1 1.509 0.008 . 1 22 . . A 246 ALA HB1 . 19422 1 1615 . 1 1 137 137 ALA HB2 H 1 1.509 0.008 . 1 22 . . A 246 ALA HB2 . 19422 1 1616 . 1 1 137 137 ALA HB3 H 1 1.509 0.008 . 1 22 . . A 246 ALA HB3 . 19422 1 1617 . 1 1 137 137 ALA C C 13 180.864 0.000 . 1 1 . . A 246 ALA C . 19422 1 1618 . 1 1 137 137 ALA CA C 13 55.306 0.034 . 1 9 . . A 246 ALA CA . 19422 1 1619 . 1 1 137 137 ALA CB C 13 16.939 0.042 . 1 13 . . A 246 ALA CB . 19422 1 1620 . 1 1 137 137 ALA N N 15 121.174 0.078 . 1 23 . . A 246 ALA N . 19422 1 1621 . 1 1 138 138 ASN H H 1 8.948 0.015 . 1 26 . . A 247 ASN H . 19422 1 1622 . 1 1 138 138 ASN HA H 1 4.582 0.009 . 1 16 . . A 247 ASN HA . 19422 1 1623 . 1 1 138 138 ASN HB2 H 1 3.177 0.009 . 2 11 . . A 247 ASN HB2 . 19422 1 1624 . 1 1 138 138 ASN HB3 H 1 2.879 0.009 . 2 10 . . A 247 ASN HB3 . 19422 1 1625 . 1 1 138 138 ASN HD21 H 1 9.469 0.006 . 2 5 . . A 247 ASN HD21 . 19422 1 1626 . 1 1 138 138 ASN HD22 H 1 8.688 0.018 . 2 6 . . A 247 ASN HD22 . 19422 1 1627 . 1 1 138 138 ASN C C 13 177.205 0.000 . 1 1 . . A 247 ASN C . 19422 1 1628 . 1 1 138 138 ASN CA C 13 56.362 0.049 . 1 8 . . A 247 ASN CA . 19422 1 1629 . 1 1 138 138 ASN CB C 13 40.264 0.061 . 1 10 . . A 247 ASN CB . 19422 1 1630 . 1 1 138 138 ASN N N 15 117.391 0.060 . 1 23 . . A 247 ASN N . 19422 1 1631 . 1 1 138 138 ASN ND2 N 15 120.453 0.017 . 1 6 . . A 247 ASN ND2 . 19422 1 1632 . 1 1 139 139 ALA H H 1 8.432 0.007 . 1 29 . . A 248 ALA H . 19422 1 1633 . 1 1 139 139 ALA HA H 1 3.917 0.013 . 1 11 . . A 248 ALA HA . 19422 1 1634 . 1 1 139 139 ALA HB1 H 1 1.603 0.014 . 1 25 . . A 248 ALA HB1 . 19422 1 1635 . 1 1 139 139 ALA HB2 H 1 1.603 0.014 . 1 25 . . A 248 ALA HB2 . 19422 1 1636 . 1 1 139 139 ALA HB3 H 1 1.603 0.014 . 1 25 . . A 248 ALA HB3 . 19422 1 1637 . 1 1 139 139 ALA C C 13 180.931 0.000 . 1 1 . . A 248 ALA C . 19422 1 1638 . 1 1 139 139 ALA CA C 13 55.851 0.046 . 1 7 . . A 248 ALA CA . 19422 1 1639 . 1 1 139 139 ALA CB C 13 17.991 0.044 . 1 11 . . A 248 ALA CB . 19422 1 1640 . 1 1 139 139 ALA N N 15 124.544 0.023 . 1 25 . . A 248 ALA N . 19422 1 1641 . 1 1 140 140 VAL H H 1 8.214 0.010 . 1 21 . . A 249 VAL H . 19422 1 1642 . 1 1 140 140 VAL HA H 1 3.575 0.004 . 1 20 . . A 249 VAL HA . 19422 1 1643 . 1 1 140 140 VAL HB H 1 2.191 0.013 . 1 16 . . A 249 VAL HB . 19422 1 1644 . 1 1 140 140 VAL HG11 H 1 0.890 0.005 . 2 19 . . A 249 VAL HG11 . 19422 1 1645 . 1 1 140 140 VAL HG12 H 1 0.890 0.005 . 2 19 . . A 249 VAL HG12 . 19422 1 1646 . 1 1 140 140 VAL HG13 H 1 0.890 0.005 . 2 19 . . A 249 VAL HG13 . 19422 1 1647 . 1 1 140 140 VAL HG21 H 1 1.059 0.020 . 2 28 . . A 249 VAL HG21 . 19422 1 1648 . 1 1 140 140 VAL HG22 H 1 1.059 0.020 . 2 28 . . A 249 VAL HG22 . 19422 1 1649 . 1 1 140 140 VAL HG23 H 1 1.059 0.020 . 2 28 . . A 249 VAL HG23 . 19422 1 1650 . 1 1 140 140 VAL C C 13 179.608 0.000 . 1 1 . . A 249 VAL C . 19422 1 1651 . 1 1 140 140 VAL CA C 13 66.636 0.063 . 1 13 . . A 249 VAL CA . 19422 1 1652 . 1 1 140 140 VAL CB C 13 31.449 0.053 . 1 9 . . A 249 VAL CB . 19422 1 1653 . 1 1 140 140 VAL CG1 C 13 21.124 0.034 . 1 8 . . A 249 VAL CG1 . 19422 1 1654 . 1 1 140 140 VAL CG2 C 13 22.724 0.041 . 1 12 . . A 249 VAL CG2 . 19422 1 1655 . 1 1 140 140 VAL N N 15 120.469 0.033 . 1 17 . . A 249 VAL N . 19422 1 1656 . 1 1 141 141 ARG H H 1 7.583 0.005 . 1 31 . . A 250 ARG H . 19422 1 1657 . 1 1 141 141 ARG HA H 1 4.269 0.005 . 1 16 . . A 250 ARG HA . 19422 1 1658 . 1 1 141 141 ARG HB2 H 1 1.854 0.036 . 1 18 . . A 250 ARG HB2 . 19422 1 1659 . 1 1 141 141 ARG HB3 H 1 1.854 0.036 . 1 18 . . A 250 ARG HB3 . 19422 1 1660 . 1 1 141 141 ARG HG2 H 1 1.803 0.017 . 1 7 . . A 250 ARG HG2 . 19422 1 1661 . 1 1 141 141 ARG HG3 H 1 1.803 0.017 . 1 7 . . A 250 ARG HG3 . 19422 1 1662 . 1 1 141 141 ARG HD2 H 1 3.106 0.006 . 2 4 . . A 250 ARG HD2 . 19422 1 1663 . 1 1 141 141 ARG HD3 H 1 3.060 0.012 . 2 15 . . A 250 ARG HD3 . 19422 1 1664 . 1 1 141 141 ARG C C 13 176.251 0.000 . 1 1 . . A 250 ARG C . 19422 1 1665 . 1 1 141 141 ARG CA C 13 57.938 0.051 . 1 8 . . A 250 ARG CA . 19422 1 1666 . 1 1 141 141 ARG CB C 13 28.897 0.037 . 1 12 . . A 250 ARG CB . 19422 1 1667 . 1 1 141 141 ARG CG C 13 26.078 0.071 . 1 8 . . A 250 ARG CG . 19422 1 1668 . 1 1 141 141 ARG CD C 13 44.138 0.053 . 1 10 . . A 250 ARG CD . 19422 1 1669 . 1 1 141 141 ARG N N 15 116.667 0.037 . 1 28 . . A 250 ARG N . 19422 1 1670 . 1 1 142 142 HIS H H 1 7.163 0.012 . 1 31 . . A 251 HIS H . 19422 1 1671 . 1 1 142 142 HIS HA H 1 4.472 0.010 . 1 10 . . A 251 HIS HA . 19422 1 1672 . 1 1 142 142 HIS HB2 H 1 3.082 0.006 . 2 11 . . A 251 HIS HB2 . 19422 1 1673 . 1 1 142 142 HIS HB3 H 1 1.826 0.009 . 2 11 . . A 251 HIS HB3 . 19422 1 1674 . 1 1 142 142 HIS HD2 H 1 7.404 0.008 . 1 10 . . A 251 HIS HD2 . 19422 1 1675 . 1 1 142 142 HIS HE1 H 1 8.648 0.005 . 1 15 . . A 251 HIS HE1 . 19422 1 1676 . 1 1 142 142 HIS C C 13 173.245 0.000 . 1 1 . . A 251 HIS C . 19422 1 1677 . 1 1 142 142 HIS CA C 13 56.667 0.054 . 1 7 . . A 251 HIS CA . 19422 1 1678 . 1 1 142 142 HIS CB C 13 28.543 0.067 . 1 10 . . A 251 HIS CB . 19422 1 1679 . 1 1 142 142 HIS CD2 C 13 121.321 0.078 . 1 9 . . A 251 HIS CD2 . 19422 1 1680 . 1 1 142 142 HIS CE1 C 13 136.063 0.055 . 1 10 . . A 251 HIS CE1 . 19422 1 1681 . 1 1 142 142 HIS N N 15 115.928 0.052 . 1 28 . . A 251 HIS N . 19422 1 1682 . 1 1 143 143 THR H H 1 7.449 0.005 . 1 25 . . A 252 THR H . 19422 1 1683 . 1 1 143 143 THR HA H 1 4.517 0.006 . 1 14 . . A 252 THR HA . 19422 1 1684 . 1 1 143 143 THR HB H 1 4.178 0.020 . 1 6 . . A 252 THR HB . 19422 1 1685 . 1 1 143 143 THR HG21 H 1 1.261 0.012 . 1 18 . . A 252 THR HG21 . 19422 1 1686 . 1 1 143 143 THR HG22 H 1 1.261 0.012 . 1 18 . . A 252 THR HG22 . 19422 1 1687 . 1 1 143 143 THR HG23 H 1 1.261 0.012 . 1 18 . . A 252 THR HG23 . 19422 1 1688 . 1 1 143 143 THR CA C 13 60.673 0.104 . 1 7 . . A 252 THR CA . 19422 1 1689 . 1 1 143 143 THR CB C 13 70.034 0.087 . 1 2 . . A 252 THR CB . 19422 1 1690 . 1 1 143 143 THR CG2 C 13 20.551 0.029 . 1 8 . . A 252 THR CG2 . 19422 1 1691 . 1 1 143 143 THR N N 15 118.280 0.045 . 1 24 . . A 252 THR N . 19422 1 1692 . 1 1 144 144 PRO HA H 1 4.201 0.003 . 1 16 . . A 253 PRO HA . 19422 1 1693 . 1 1 144 144 PRO HB2 H 1 2.211 0.004 . 2 11 . . A 253 PRO HB2 . 19422 1 1694 . 1 1 144 144 PRO HB3 H 1 1.885 0.003 . 2 4 . . A 253 PRO HB3 . 19422 1 1695 . 1 1 144 144 PRO HG2 H 1 1.969 0.015 . 1 8 . . A 253 PRO HG2 . 19422 1 1696 . 1 1 144 144 PRO HG3 H 1 1.969 0.015 . 1 8 . . A 253 PRO HG3 . 19422 1 1697 . 1 1 144 144 PRO HD2 H 1 3.794 0.010 . 2 22 . . A 253 PRO HD2 . 19422 1 1698 . 1 1 144 144 PRO HD3 H 1 3.686 0.010 . 2 14 . . A 253 PRO HD3 . 19422 1 1699 . 1 1 144 144 PRO CA C 13 64.828 0.046 . 1 7 . . A 253 PRO CA . 19422 1 1700 . 1 1 144 144 PRO CB C 13 32.096 0.026 . 1 8 . . A 253 PRO CB . 19422 1 1701 . 1 1 144 144 PRO CG C 13 27.224 0.015 . 1 7 . . A 253 PRO CG . 19422 1 1702 . 1 1 144 144 PRO CD C 13 50.818 0.045 . 1 17 . . A 253 PRO CD . 19422 1 1703 . 2 2 1 1 SER HB2 H 1 7.028 0.015 . 1 7 . . . 501 SER HB . 19422 1 1704 . 2 2 1 1 SER HB3 H 1 7.028 0.015 . 1 7 . . . 501 SER HB . 19422 1 1705 . 2 2 2 2 BB9 HB H 1 8.743 0.011 . 1 19 . . . 502 BB9 HB . 19422 1 1706 . 2 2 3 3 THR H H 1 8.467 0.012 . 1 15 . . . 503 THR HN . 19422 1 1707 . 2 2 3 3 THR HA H 1 4.491 0.010 . 1 19 . . . 503 THR HA . 19422 1 1708 . 2 2 3 3 THR HB H 1 3.742 0.005 . 1 12 . . . 503 THR HB . 19422 1 1709 . 2 2 3 3 THR HG21 H 1 0.730 0.024 . 1 34 . . . 503 THR HG21 . 19422 1 1710 . 2 2 3 3 THR HG22 H 1 0.730 0.024 . 1 34 . . . 503 THR HG22 . 19422 1 1711 . 2 2 3 3 THR HG23 H 1 0.730 0.024 . 1 34 . . . 503 THR HG23 . 19422 1 1712 . 2 2 4 4 DBU HB H 1 6.025 0.008 . 1 13 . . . 504 DBU HB . 19422 1 1713 . 2 2 4 4 DBU HG1 H 1 1.835 0.006 . 1 32 . . . 504 DBU HG1 . 19422 1 1714 . 2 2 5 5 BB9 HB H 1 6.907 0.007 . 1 29 . . . 505 BB9 HB . 19422 1 1715 . 2 2 6 6 3GL HA H 1 5.516 0.004 . 1 18 . . . 506 3GL HA . 19422 1 1716 . 2 2 6 6 3GL HB1C H 1 2.023 0.006 . 2 8 . . . 506 3GL HB1C . 19422 1 1717 . 2 2 6 6 3GL HB2C H 1 1.981 0.004 . 2 11 . . . 506 3GL HB2C . 19422 1 1718 . 2 2 6 6 3GL HN H 1 7.086 0.005 . 1 15 . . . 506 3GL HN . 19422 1 1719 . 2 2 7 7 BB9 HB H 1 8.375 0.004 . 1 7 . . . 507 BB9 HB . 19422 1 1720 . 2 2 8 8 CYS H H 1 7.540 0.010 . 1 12 . . . 508 CYS HN . 19422 1 1721 . 2 2 8 8 CYS HA H 1 6.190 0.012 . 1 13 . . . 508 CYS HA . 19422 1 1722 . 2 2 8 8 CYS HB2 H 1 3.384 0.012 . 2 13 . . . 508 CYS HB2 . 19422 1 1723 . 2 2 8 8 CYS HB3 H 1 3.606 0.005 . 2 8 . . . 508 CYS HB3 . 19422 1 1724 . 2 2 9 9 BB9 HB H 1 7.682 0.011 . 1 8 . . . 509 BB9 HB . 19422 1 1725 . 2 2 11 11 BB9 HB H 1 7.676 0.012 . 1 3 . . . 511 BB9 HB . 19422 1 1726 . 2 2 12 12 DHA HB1 H 1 6.390 0.001 . 2 2 . . . 512 DHA HB1 . 19422 1 1727 . 2 2 12 12 DHA HB2 H 1 5.865 0.002 . 2 2 . . . 512 DHA HB2 . 19422 1 1728 . 2 2 14 14 NO1 HB1C H 1 2.380 0.017 . 2 25 . . . 514 NO1 HB1C . 19422 1 1729 . 2 2 14 14 NO1 HB2C H 1 2.380 0.017 . 2 25 . . . 514 NO1 HB2C . 19422 1 1730 . 2 2 14 14 NO1 HB3C H 1 2.380 0.017 . 2 25 . . . 514 NO1 HB3C . 19422 1 1731 . 2 2 14 14 NO1 HE1 H 1 10.902 0.041 . 1 6 . . . 514 NO1 HE1 . 19422 1 1732 . 2 2 14 14 NO1 HF1C H 1 4.307 0.004 . 1 3 . . . 514 NO1 HF1C . 19422 1 1733 . 2 2 14 14 NO1 HF2C H 1 4.307 0.004 . 1 3 . . . 514 NO1 HF2C . 19422 1 1734 . 2 2 14 14 NO1 HH2 H 1 7.095 0.016 . 1 13 . . . 514 NO1 HH2 . 19422 1 1735 . 2 2 14 14 NO1 HZ2 H 1 7.973 0.005 . 1 15 . . . 514 NO1 HZ2 . 19422 1 1736 . 2 2 14 14 NO1 HZ3 H 1 5.769 0.013 . 1 16 . . . 514 NO1 HZ3 . 19422 1 stop_ save_