data_19421 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19421 _Entry.Title ; Structural Basis of a Thiopeptide Antibiotic Multidrug Resistance System from Streptomyces lividans:Promothiocin A 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 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 . . . 19421 2 Martin Allan . G. . 19421 3 Pernille Jensen . . . 19421 4 Hans-Juergen Sass . . . 19421 5 Stephan Grzesiek . . . 19421 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' . 19421 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'TipAS/Promothiocin A' . 19421 'multidrug recognition' . 19421 protein/antibiotic . 19421 protein/thiopeptide . 19421 'transcriptional activator' . 19421 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19421 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 600 19421 '15N chemical shifts' 157 19421 '1H chemical shifts' 980 19421 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 . . 2015-07-24 . original BMRB . 19421 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19422 'Nosiheptide in Complex with TipAS' 19421 PDB 1NY9 . 19421 PDB 2mbz 'BMRB Entry Tracking System' 19421 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19421 _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 . . . 19421 1 2 Martin Allan . G. . 19421 1 3 Pernille Jensen . . . 19421 1 4 Hans-Juergen Sass . . . 19421 1 5 Stephan Grzesiek . . . 19421 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19421 _Assembly.ID 1 _Assembly.Name 'Promothiocin A 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 . . . 19421 1 2 'Promothiocin A' 2 $promothiocin_A B . yes native no no . . . 19421 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TipAS _Entity.Sf_category entity _Entity.Sf_framecode TipAS _Entity.Entry_ID 19421 _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 19422 . TipAS . . . . . 100.00 144 100.00 100.00 6.00e-102 . . . . 19421 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 . . . . 19421 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 . . . . 19421 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 . . . . 19421 1 5 no DBJ BAD11210 . "TipA [Expression vector pTip-NH1]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 6 no DBJ BAD11216 . "TipA [Expression vector pTip-CH1]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 7 no DBJ BAD11222 . "TipA [Expression vector pTip-NH2]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 8 no DBJ BAD11228 . "TipA [Expression vector pTip-CH2]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 9 no DBJ BAD11234 . "TipA [Expression vector pTip-LNH1]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 10 no EMBL CAB42766 . "transcriptional regulator [Streptomyces coelicolor A3(2)]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 11 no GB AAB27737 . "TipAL-AS [Streptomyces lividans]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 12 no GB AAC13653 . "thiostreptin-induced protein [Streptomyces lividans]" . . . . . 100.00 144 100.00 100.00 6.00e-102 . . . . 19421 1 13 no GB AIJ15084 . "HTH-type transcriptional activator TipA [Streptomyces lividans TK24]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 14 no GB AIV35032 . "transcriptional regulator [Streptomyces sp. CCM_MD2014]" . . . . . 100.00 253 97.22 100.00 1.23e-98 . . . . 19421 1 15 no GB EFD68501 . "thiostrepton inducible protein [Streptomyces lividans TK24]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 16 no REF NP_627619 . "transcriptional regulator [Streptomyces coelicolor A3(2)]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 17 no REF WP_003975420 . "MULTISPECIES: HTH-type transcriptional activator TipA [Streptomyces]" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 18 no REF WP_007452041 . "MULTISPECIES: transcriptional regulator [Streptomyces]" . . . . . 100.00 253 97.22 100.00 8.48e-99 . . . . 19421 1 19 no REF WP_052836374 . "transcriptional regulator [Streptomyces aureofaciens]" . . . . . 99.31 253 97.20 98.60 7.10e-98 . . . . 19421 1 20 no SP P0A4T8 . "RecName: Full=HTH-type transcriptional activator TipA" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 1 21 no SP P0A4T9 . "RecName: Full=HTH-type transcriptional activator TipA" . . . . . 100.00 253 100.00 100.00 1.79e-101 . . . . 19421 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 . 19421 1 2 111 GLY . 19421 1 3 112 ILE . 19421 1 4 113 ASN . 19421 1 5 114 LEU . 19421 1 6 115 THR . 19421 1 7 116 PRO . 19421 1 8 117 GLU . 19421 1 9 118 GLU . 19421 1 10 119 LYS . 19421 1 11 120 PHE . 19421 1 12 121 GLU . 19421 1 13 122 VAL . 19421 1 14 123 PHE . 19421 1 15 124 GLY . 19421 1 16 125 ASP . 19421 1 17 126 PHE . 19421 1 18 127 ASP . 19421 1 19 128 PRO . 19421 1 20 129 ASP . 19421 1 21 130 GLN . 19421 1 22 131 TYR . 19421 1 23 132 GLU . 19421 1 24 133 GLU . 19421 1 25 134 GLU . 19421 1 26 135 VAL . 19421 1 27 136 ARG . 19421 1 28 137 GLU . 19421 1 29 138 ARG . 19421 1 30 139 TRP . 19421 1 31 140 GLY . 19421 1 32 141 ASN . 19421 1 33 142 THR . 19421 1 34 143 ASP . 19421 1 35 144 ALA . 19421 1 36 145 TYR . 19421 1 37 146 ARG . 19421 1 38 147 GLN . 19421 1 39 148 SER . 19421 1 40 149 LYS . 19421 1 41 150 GLU . 19421 1 42 151 LYS . 19421 1 43 152 THR . 19421 1 44 153 ALA . 19421 1 45 154 SER . 19421 1 46 155 TYR . 19421 1 47 156 THR . 19421 1 48 157 LYS . 19421 1 49 158 GLU . 19421 1 50 159 ASP . 19421 1 51 160 TRP . 19421 1 52 161 GLN . 19421 1 53 162 ARG . 19421 1 54 163 ILE . 19421 1 55 164 GLN . 19421 1 56 165 ASP . 19421 1 57 166 GLU . 19421 1 58 167 ALA . 19421 1 59 168 ASP . 19421 1 60 169 GLU . 19421 1 61 170 LEU . 19421 1 62 171 THR . 19421 1 63 172 ARG . 19421 1 64 173 ARG . 19421 1 65 174 PHE . 19421 1 66 175 VAL . 19421 1 67 176 ALA . 19421 1 68 177 LEU . 19421 1 69 178 MET . 19421 1 70 179 ASP . 19421 1 71 180 ALA . 19421 1 72 181 GLY . 19421 1 73 182 GLU . 19421 1 74 183 PRO . 19421 1 75 184 ALA . 19421 1 76 185 ASP . 19421 1 77 186 SER . 19421 1 78 187 GLU . 19421 1 79 188 GLY . 19421 1 80 189 ALA . 19421 1 81 190 MET . 19421 1 82 191 ASP . 19421 1 83 192 ALA . 19421 1 84 193 ALA . 19421 1 85 194 GLU . 19421 1 86 195 ASP . 19421 1 87 196 HIS . 19421 1 88 197 ARG . 19421 1 89 198 GLN . 19421 1 90 199 GLY . 19421 1 91 200 ILE . 19421 1 92 201 ALA . 19421 1 93 202 ARG . 19421 1 94 203 ASN . 19421 1 95 204 HIS . 19421 1 96 205 TYR . 19421 1 97 206 ASP . 19421 1 98 207 CYS . 19421 1 99 208 GLY . 19421 1 100 209 TYR . 19421 1 101 210 GLU . 19421 1 102 211 MET . 19421 1 103 212 HIS . 19421 1 104 213 THR . 19421 1 105 214 CYS . 19421 1 106 215 LEU . 19421 1 107 216 GLY . 19421 1 108 217 GLU . 19421 1 109 218 MET . 19421 1 110 219 TYR . 19421 1 111 220 VAL . 19421 1 112 221 SER . 19421 1 113 222 ASP . 19421 1 114 223 GLU . 19421 1 115 224 ARG . 19421 1 116 225 PHE . 19421 1 117 226 THR . 19421 1 118 227 ARG . 19421 1 119 228 ASN . 19421 1 120 229 ILE . 19421 1 121 230 ASP . 19421 1 122 231 ALA . 19421 1 123 232 ALA . 19421 1 124 233 LYS . 19421 1 125 234 PRO . 19421 1 126 235 GLY . 19421 1 127 236 LEU . 19421 1 128 237 ALA . 19421 1 129 238 ALA . 19421 1 130 239 TYR . 19421 1 131 240 MET . 19421 1 132 241 ARG . 19421 1 133 242 ASP . 19421 1 134 243 ALA . 19421 1 135 244 ILE . 19421 1 136 245 LEU . 19421 1 137 246 ALA . 19421 1 138 247 ASN . 19421 1 139 248 ALA . 19421 1 140 249 VAL . 19421 1 141 250 ARG . 19421 1 142 251 HIS . 19421 1 143 252 THR . 19421 1 144 253 PRO . 19421 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 19421 1 . GLY 2 2 19421 1 . ILE 3 3 19421 1 . ASN 4 4 19421 1 . LEU 5 5 19421 1 . THR 6 6 19421 1 . PRO 7 7 19421 1 . GLU 8 8 19421 1 . GLU 9 9 19421 1 . LYS 10 10 19421 1 . PHE 11 11 19421 1 . GLU 12 12 19421 1 . VAL 13 13 19421 1 . PHE 14 14 19421 1 . GLY 15 15 19421 1 . ASP 16 16 19421 1 . PHE 17 17 19421 1 . ASP 18 18 19421 1 . PRO 19 19 19421 1 . ASP 20 20 19421 1 . GLN 21 21 19421 1 . TYR 22 22 19421 1 . GLU 23 23 19421 1 . GLU 24 24 19421 1 . GLU 25 25 19421 1 . VAL 26 26 19421 1 . ARG 27 27 19421 1 . GLU 28 28 19421 1 . ARG 29 29 19421 1 . TRP 30 30 19421 1 . GLY 31 31 19421 1 . ASN 32 32 19421 1 . THR 33 33 19421 1 . ASP 34 34 19421 1 . ALA 35 35 19421 1 . TYR 36 36 19421 1 . ARG 37 37 19421 1 . GLN 38 38 19421 1 . SER 39 39 19421 1 . LYS 40 40 19421 1 . GLU 41 41 19421 1 . LYS 42 42 19421 1 . THR 43 43 19421 1 . ALA 44 44 19421 1 . SER 45 45 19421 1 . TYR 46 46 19421 1 . THR 47 47 19421 1 . LYS 48 48 19421 1 . GLU 49 49 19421 1 . ASP 50 50 19421 1 . TRP 51 51 19421 1 . GLN 52 52 19421 1 . ARG 53 53 19421 1 . ILE 54 54 19421 1 . GLN 55 55 19421 1 . ASP 56 56 19421 1 . GLU 57 57 19421 1 . ALA 58 58 19421 1 . ASP 59 59 19421 1 . GLU 60 60 19421 1 . LEU 61 61 19421 1 . THR 62 62 19421 1 . ARG 63 63 19421 1 . ARG 64 64 19421 1 . PHE 65 65 19421 1 . VAL 66 66 19421 1 . ALA 67 67 19421 1 . LEU 68 68 19421 1 . MET 69 69 19421 1 . ASP 70 70 19421 1 . ALA 71 71 19421 1 . GLY 72 72 19421 1 . GLU 73 73 19421 1 . PRO 74 74 19421 1 . ALA 75 75 19421 1 . ASP 76 76 19421 1 . SER 77 77 19421 1 . GLU 78 78 19421 1 . GLY 79 79 19421 1 . ALA 80 80 19421 1 . MET 81 81 19421 1 . ASP 82 82 19421 1 . ALA 83 83 19421 1 . ALA 84 84 19421 1 . GLU 85 85 19421 1 . ASP 86 86 19421 1 . HIS 87 87 19421 1 . ARG 88 88 19421 1 . GLN 89 89 19421 1 . GLY 90 90 19421 1 . ILE 91 91 19421 1 . ALA 92 92 19421 1 . ARG 93 93 19421 1 . ASN 94 94 19421 1 . HIS 95 95 19421 1 . TYR 96 96 19421 1 . ASP 97 97 19421 1 . CYS 98 98 19421 1 . GLY 99 99 19421 1 . TYR 100 100 19421 1 . GLU 101 101 19421 1 . MET 102 102 19421 1 . HIS 103 103 19421 1 . THR 104 104 19421 1 . CYS 105 105 19421 1 . LEU 106 106 19421 1 . GLY 107 107 19421 1 . GLU 108 108 19421 1 . MET 109 109 19421 1 . TYR 110 110 19421 1 . VAL 111 111 19421 1 . SER 112 112 19421 1 . ASP 113 113 19421 1 . GLU 114 114 19421 1 . ARG 115 115 19421 1 . PHE 116 116 19421 1 . THR 117 117 19421 1 . ARG 118 118 19421 1 . ASN 119 119 19421 1 . ILE 120 120 19421 1 . ASP 121 121 19421 1 . ALA 122 122 19421 1 . ALA 123 123 19421 1 . LYS 124 124 19421 1 . PRO 125 125 19421 1 . GLY 126 126 19421 1 . LEU 127 127 19421 1 . ALA 128 128 19421 1 . ALA 129 129 19421 1 . TYR 130 130 19421 1 . MET 131 131 19421 1 . ARG 132 132 19421 1 . ASP 133 133 19421 1 . ALA 134 134 19421 1 . ILE 135 135 19421 1 . LEU 136 136 19421 1 . ALA 137 137 19421 1 . ASN 138 138 19421 1 . ALA 139 139 19421 1 . VAL 140 140 19421 1 . ARG 141 141 19421 1 . HIS 142 142 19421 1 . THR 143 143 19421 1 . PRO 144 144 19421 1 stop_ save_ save_promothiocin_A _Entity.Sf_category entity _Entity.Sf_framecode promothiocin_A _Entity.Entry_ID 19421 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name promothiocin_A _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 ; SXVGXAXAXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 501-512 _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 605.680 _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 1 501 SER . 19421 2 2 502 BB9 . 19421 2 3 503 VAL . 19421 2 4 504 GLY . 19421 2 5 505 MOZ . 19421 2 6 506 ALA . 19421 2 7 507 BB9 . 19421 2 8 508 ALA . 19421 2 9 509 MOZ . 19421 2 10 510 MH7 . 19421 2 11 511 DHA . 19421 2 12 512 NH2 . 19421 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 19421 2 . BB9 2 2 19421 2 . VAL 3 3 19421 2 . GLY 4 4 19421 2 . MOZ 5 5 19421 2 . ALA 6 6 19421 2 . BB9 7 7 19421 2 . ALA 8 8 19421 2 . MOZ 9 9 19421 2 . MH7 10 10 19421 2 . DHA 11 11 19421 2 . NH2 12 12 19421 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 19421 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _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 . . . . . . . . . . . . . 19421 1 2 2 $promothiocin_A . 1883 organism . 'Streptomyces sp. SF2741' 'Streptomyces sp. SF2741' . . Bacteria . Streptomyces SF2741 . . . . . . . . . . . . . 19421 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 19421 _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_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.Details _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 . . . 19421 1 2 2 $promothiocin_A . 'purified from the natural source' . . . . . . . . . . . . . . . . 19421 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BB9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BB9 _Chem_comp.Entry_ID 19421 _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 'OpenEye OEToolkits' 1.6.1 19421 BB9 C(=C(\C(=O)O)/N)/S SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 19421 BB9 InChI=1S/C3H5NO2S/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- InChI InChI 1.03 19421 BB9 NC(=CS)C(O)=O SMILES CACTVS 3.352 19421 BB9 N\C(=C/S)C(O)=O SMILES_CANONICAL CACTVS 3.352 19421 BB9 O=C(O)/C(N)=C/S SMILES ACDLabs 10.04 19421 BB9 SJJZZRKMMDXVIJ-UPHRSURJSA-N InChIKey InChI 1.03 19421 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 19421 BB9 '(Z)-2-amino-3-sulfanyl-prop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 19421 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 . 19421 BB9 CA CA CA CA . C . . N 0 . . . 1 no no . . . . 12.260 . -5.822 . 27.400 . 0.210 0.221 0.000 2 . 19421 BB9 C C C C . C . . N 0 . . . 1 no no . . . . 11.415 . -6.389 . 28.570 . 1.547 -0.240 0.000 3 . 19421 BB9 O O O O . O . . N 0 . . . 1 no no . . . . 11.725 . -7.408 . 29.179 . 1.779 -1.435 -0.000 4 . 19421 BB9 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.557 . -6.167 . 27.168 . -0.812 -0.667 -0.000 5 . 19421 BB9 SG SG SG SG . S . . N 0 . . . 1 no no . . . . 14.146 . -5.297 . 25.814 . -2.478 -0.093 0.000 6 . 19421 BB9 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.363 . -5.625 . 28.845 . 2.567 0.645 0.000 7 . 19421 BB9 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 11.645 . -4.024 . 26.989 . 0.673 2.242 0.000 8 . 19421 BB9 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 12.407 . -4.787 . 25.762 . -0.976 1.922 -0.004 9 . 19421 BB9 HB HB HB HB . H . . N 0 . . . 1 no no . . . . 14.126 . -6.879 . 27.748 . -0.606 -1.727 -0.000 10 . 19421 BB9 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 9.891 . -5.990 . 29.584 . 3.443 0.236 0.000 11 . 19421 BB9 HG HG HG HG . H . . N 0 . . . 1 no no . . . . 14.295 . -4.046 . 26.134 . -3.161 -1.326 -0.000 12 . 19421 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 . 19421 BB9 2 . SING CA C no N 2 . 19421 BB9 3 . DOUB CA CB no N 3 . 19421 BB9 4 . DOUB C O no N 4 . 19421 BB9 5 . SING C OXT no Z 5 . 19421 BB9 6 . SING CB SG no N 6 . 19421 BB9 7 . SING N HN1 no N 7 . 19421 BB9 8 . SING N HN2 no N 8 . 19421 BB9 9 . SING CB HB no N 9 . 19421 BB9 10 . SING OXT HXT no N 10 . 19421 BB9 11 . SING SG HG no N 11 . 19421 BB9 stop_ save_ save_chem_comp_DHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DHA _Chem_comp.Entry_ID 19421 _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 19421 DHA C=C(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19421 DHA InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) InChI InChI 1.03 19421 DHA NC(=C)C(O)=O SMILES CACTVS 3.341 19421 DHA NC(=C)C(O)=O SMILES_CANONICAL CACTVS 3.341 19421 DHA O=C(O)C(=C)\N SMILES ACDLabs 10.04 19421 DHA UQBOJOOOTLPNST-UHFFFAOYSA-N InChIKey InChI 1.03 19421 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 19421 DHA '2-aminoprop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19421 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 . 19421 DHA CA CA CA CA . C . . N 0 . . . 1 no no . . . . 6.122 . 22.797 . 10.461 . 0.770 -0.054 0.000 2 . 19421 DHA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 5.445 . 23.018 . 11.583 . 1.460 -1.198 -0.000 3 . 19421 DHA C C C C . C . . N 0 . . . 1 no no . . . . 5.491 . 22.241 . 9.286 . -0.705 -0.084 0.000 4 . 19421 DHA O O O O . O . . N 0 . . . 1 no no . . . . 4.547 . 21.440 . 9.411 . -1.291 -1.148 -0.000 5 . 19421 DHA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 5.923 . 22.587 . 8.049 . -1.401 1.070 0.000 6 . 19421 DHA H H H HN1 . H . . N 0 . . . 1 no no . . . . 7.749 . 23.291 . 9.386 . 2.415 1.190 0.000 7 . 19421 DHA H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 7.634 . 24.075 . 10.814 . 0.944 2.001 -0.004 8 . 19421 DHA HB1 HB1 HB1 HB2 . H . . N 0 . . . 1 no no . . . . 4.436 . 22.649 . 11.469 . 2.540 -1.177 -0.000 9 . 19421 DHA HB2 HB2 HB2 HB3 . H . . N 0 . . . 1 no no . . . . 5.841 . 23.492 . 12.469 . 0.939 -2.144 -0.000 10 . 19421 DHA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 5.405 . 22.135 . 7.394 . -2.366 1.000 0.000 11 . 19421 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 . 19421 DHA 2 . SING N H no N 2 . 19421 DHA 3 . SING N H2 no N 3 . 19421 DHA 4 . DOUB CA CB no N 4 . 19421 DHA 5 . SING CA C no N 5 . 19421 DHA 6 . SING CB HB1 no N 6 . 19421 DHA 7 . SING CB HB2 no N 7 . 19421 DHA 8 . DOUB C O no N 8 . 19421 DHA 9 . SING C OXT no N 9 . 19421 DHA 10 . SING OXT HXT no N 10 . 19421 DHA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19421 _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 19421 NH2 N SMILES ACDLabs 10.04 19421 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19421 NH2 [NH2] SMILES CACTVS 3.341 19421 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19421 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19421 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19421 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 19421 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19421 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 . 19421 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19421 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19421 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 . 19421 NH2 2 . SING N HN2 no N 2 . 19421 NH2 stop_ save_ save_chem_comp_MOZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MOZ _Chem_comp.Entry_ID 19421 _Chem_comp.ID MOZ _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-amino-3-hydroxybut-2-enoic acid' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code MOZ _Chem_comp.PDB_code MOZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-10-10 _Chem_comp.Modified_date 2013-10-10 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MOZ _Chem_comp.Number_atoms_all 15 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h6H,5H2,1H3,(H,7,8)/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 . _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 'C4 H7 N O3' _Chem_comp.Formula_weight 117.103 _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 2MBZ _Chem_comp.Processing_site PDBJ _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)/O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19421 MOZ CC(/O)=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.385 19421 MOZ CC(=C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.7.6 19421 MOZ CC(O)=C(N)C(O)=O SMILES CACTVS 3.385 19421 MOZ InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h6H,5H2,1H3,(H,7,8)/b3-2- InChI InChI 1.03 19421 MOZ O=C(O)C(=C(\O)C)\N SMILES ACDLabs 12.01 19421 MOZ VACMTKGMNYPSRC-IHWYPQMZSA-N InChIKey InChI 1.03 19421 MOZ 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-hydroxybut-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 19421 MOZ '(Z)-2-azanyl-3-oxidanyl-but-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19421 MOZ 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 . . . . 118.137 . -3.517 . -3.973 . 0.066 1.925 -0.023 1 . 19421 MOZ OG OG OG OG . O . . N 0 . . . 1 no no . . . . 119.581 . -4.637 . -5.225 . 2.387 0.490 0.094 2 . 19421 MOZ CA CA CA CA . C . . N 0 . . . 1 no no . . . . 117.541 . -4.720 . -4.409 . 0.053 0.516 -0.004 3 . 19421 MOZ CB CB CB CB . C . . N 0 . . . 1 no no . . . . 118.399 . -5.403 . -5.170 . 1.213 -0.169 -0.019 4 . 19421 MOZ C C C C . C . . N 0 . . . 1 no no . . . . 116.126 . -4.965 . -3.894 . -1.221 -0.204 0.031 5 . 19421 MOZ O O O O . O . . N 0 . . . 1 no no . . . . 115.545 . -6.006 . -4.204 . -1.233 -1.413 0.159 6 . 19421 MOZ C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 118.293 . -6.707 . -5.899 . 1.201 -1.669 -0.161 7 . 19421 MOZ OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 115.591 . -4.005 . -3.151 . -2.382 0.475 -0.079 8 . 19421 MOZ H H H H . H . . N 0 . . . 1 no no . . . . 117.489 . -3.011 . -3.404 . -0.770 2.418 -0.012 9 . 19421 MOZ H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 118.957 . -3.725 . -3.440 . 0.910 2.402 -0.042 10 . 19421 MOZ H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 119.471 . -3.847 . -4.708 . 3.164 -0.086 0.073 11 . 19421 MOZ H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 117.298 . -7.143 . -5.729 . 1.055 -2.126 0.818 12 . 19421 MOZ H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . 118.439 . -6.538 . -6.976 . 0.388 -1.965 -0.825 13 . 19421 MOZ H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 119.064 . -7.398 . -5.528 . 2.150 -2.002 -0.580 14 . 19421 MOZ HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 114.707 . -4.250 . -2.905 . -3.169 -0.086 -0.045 15 . 19421 MOZ 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 C6 CB no N 1 . 19421 MOZ 2 . SING OG CB no N 2 . 19421 MOZ 3 . DOUB CB CA no Z 3 . 19421 MOZ 4 . SING CA N no N 4 . 19421 MOZ 5 . SING CA C no N 5 . 19421 MOZ 6 . DOUB O C no N 6 . 19421 MOZ 7 . SING C OXT no N 7 . 19421 MOZ 8 . SING N H no N 8 . 19421 MOZ 9 . SING N H2 no N 9 . 19421 MOZ 10 . SING OG H3 no N 10 . 19421 MOZ 11 . SING C6 H62 no N 11 . 19421 MOZ 12 . SING C6 H63 no N 12 . 19421 MOZ 13 . SING C6 H61 no N 13 . 19421 MOZ 14 . SING OXT HXT no N 14 . 19421 MOZ stop_ save_ save_chem_comp_MH7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MH7 _Chem_comp.Entry_ID 19421 _Chem_comp.ID MH7 _Chem_comp.Provenance PDB _Chem_comp.Name N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MH7 _Chem_comp.PDB_code MH7 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-09-10 _Chem_comp.Modified_date 2013-09-10 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MH7 _Chem_comp.Number_atoms_all 62 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24)/t15-,16- ; _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 'C20 H35 N5 O2' _Chem_comp.Formula_weight 377.524 _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 4MH7 _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 CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@@H]2CC[C@@H](O)CC2)n1 SMILES_CANONICAL CACTVS 3.385 19421 MH7 CCCCNc1ncc(C(=O)N(C)CCCC)c(N[CH]2CC[CH](O)CC2)n1 SMILES CACTVS 3.385 19421 MH7 CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC SMILES 'OpenEye OEToolkits' 1.7.6 19421 MH7 CCCCNc1ncc(c(n1)NC2CCC(CC2)O)C(=O)N(C)CCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19421 MH7 ; InChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24)/t15-,16- ; InChI InChI 1.03 19421 MH7 O=C(c1cnc(nc1NC2CCC(O)CC2)NCCCC)N(CCCC)C SMILES ACDLabs 12.01 19421 MH7 XUYGOTAWDBTFJQ-WKILWMFISA-N InChIKey InChI 1.03 19421 MH7 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 N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide 'SYSTEMATIC NAME' ACDLabs 12.01 19421 MH7 N-butyl-2-(butylamino)-N-methyl-4-[(4-oxidanylcyclohexyl)amino]pyrimidine-5-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19421 MH7 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 C01 C01 C01 C01 . C . . N 0 . . . 1 no no . . . . 12.946 . 16.633 . 20.215 . 7.010 -4.601 0.130 1 . 19421 MH7 C02 C02 C02 C02 . C . . N 0 . . . 1 no no . . . . 13.114 . 18.128 . 20.304 . 5.480 -4.551 0.117 2 . 19421 MH7 C03 C03 C03 C03 . C . . N 0 . . . 1 no no . . . . 13.062 . 18.806 . 18.931 . 5.017 -3.094 0.137 3 . 19421 MH7 C04 C04 C04 C04 . C . . N 0 . . . 1 no no . . . . 14.278 . 19.749 . 18.716 . 3.487 -3.045 0.124 4 . 19421 MH7 N05 N05 N05 N05 . N . . N 0 . . . 1 no no . . . . 14.225 . 20.333 . 17.386 . 3.043 -1.649 0.143 5 . 19421 MH7 C06 C06 C06 C06 . C . . N 0 . . . 1 yes no . . . . 14.914 . 19.665 . 16.299 . 1.696 -1.353 0.136 6 . 19421 MH7 N07 N07 N07 N07 . N . . N 0 . . . 1 yes no . . . . 16.014 . 20.219 . 15.749 . 0.820 -2.350 0.113 7 . 19421 MH7 C08 C08 C08 C08 . C . . N 0 . . . 1 yes no . . . . 16.672 . 19.600 . 14.740 . -0.480 -2.116 0.106 8 . 19421 MH7 C09 C09 C09 C09 . C . . N 0 . . . 1 yes no . . . . 16.226 . 18.357 . 14.238 . -0.933 -0.792 0.124 9 . 19421 MH7 C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 16.854 . 17.526 . 13.100 . -2.372 -0.485 0.117 10 . 19421 MH7 O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 16.261 . 16.489 . 12.883 . -2.830 0.300 0.926 11 . 19421 MH7 N12 N12 N12 N12 . N . . N 0 . . . 1 no no . . . . 18.030 . 17.787 . 12.259 . -3.183 -1.074 -0.784 12 . 19421 MH7 C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 18.905 . 18.947 . 12.316 . -2.650 -2.091 -1.694 13 . 19421 MH7 C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 18.456 . 16.811 . 11.233 . -4.596 -0.695 -0.855 14 . 19421 MH7 C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 19.760 . 16.145 . 11.779 . -5.411 -1.590 0.080 15 . 19421 MH7 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 20.972 . 16.316 . 10.886 . -6.888 -1.195 0.006 16 . 19421 MH7 C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 22.249 . 15.745 . 11.544 . -7.703 -2.090 0.942 17 . 19421 MH7 C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 15.065 . 17.816 . 14.856 . 0.030 0.241 0.148 18 . 19421 MH7 N19 N19 N19 N19 . N . . N 0 . . . 1 no no . . . . 14.477 . 16.532 . 14.453 . -0.361 1.563 0.167 19 . 19421 MH7 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 13.333 . 16.045 . 15.156 . 0.643 2.621 0.308 20 . 19421 MH7 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 13.825 . 15.257 . 16.374 . -0.010 3.866 0.910 21 . 19421 MH7 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 12.666 . 14.635 . 17.130 . 1.038 4.971 1.057 22 . 19421 MH7 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 11.781 . 13.806 . 16.236 . 1.615 5.313 -0.318 23 . 19421 MH7 O24 O24 O24 O24 . O . . N 0 . . . 1 no no . . . . 10.619 . 13.441 . 16.959 . 2.594 6.345 -0.180 24 . 19421 MH7 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 11.345 . 14.557 . 14.969 . 2.268 4.068 -0.920 25 . 19421 MH7 C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 12.512 . 15.186 . 14.232 . 1.220 2.963 -1.067 26 . 19421 MH7 N27 N27 N27 N27 . N . . N 0 . . . 1 yes no . . . . 14.451 . 18.484 . 15.856 . 1.317 -0.084 0.159 27 . 19421 MH7 H012 H012 H012 H012 . H . . N 0 . . . 0 no no . . . . 12.991 . 16.198 . 21.224 . 7.382 -4.113 1.031 28 . 19421 MH7 H011 H011 H011 H011 . H . . N 0 . . . 0 no no . . . . 11.973 . 16.400 . 19.758 . 7.340 -5.639 0.116 29 . 19421 MH7 H013 H013 H013 H013 . H . . N 0 . . . 0 no no . . . . 13.752 . 16.210 . 19.597 . 7.397 -4.084 -0.749 30 . 19421 MH7 H021 H021 H021 H021 . H . . N 0 . . . 0 no no . . . . 14.087 . 18.347 . 20.769 . 5.109 -5.039 -0.784 31 . 19421 MH7 H022 H022 H022 H022 . H . . N 0 . . . 0 no no . . . . 12.308 . 18.537 . 20.930 . 5.093 -5.068 0.996 32 . 19421 MH7 H031 H031 H031 H031 . H . . N 0 . . . 0 no no . . . . 12.136 . 19.395 . 18.858 . 5.389 -2.606 1.038 33 . 19421 MH7 H032 H032 H032 H032 . H . . N 0 . . . 0 no no . . . . 13.067 . 18.032 . 18.150 . 5.404 -2.578 -0.742 34 . 19421 MH7 H041 H041 H041 H041 . H . . N 0 . . . 0 no no . . . . 15.209 . 19.173 . 18.824 . 3.116 -3.532 -0.777 35 . 19421 MH7 H042 H042 H042 H042 . H . . N 0 . . . 0 no no . . . . 14.254 . 20.552 . 19.468 . 3.101 -3.561 1.003 36 . 19421 MH7 H051 H051 H051 H051 . H . . N 0 . . . 0 no no . . . . 14.609 . 21.254 . 17.454 . 3.697 -0.932 0.160 37 . 19421 MH7 H081 H081 H081 H081 . H . . N 0 . . . 0 no no . . . . 17.550 . 20.063 . 14.313 . -1.184 -2.935 0.087 38 . 19421 MH7 H133 H133 H133 H133 . H . . N 0 . . . 0 no no . . . . 18.546 . 19.640 . 13.092 . -2.798 -3.080 -1.259 39 . 19421 MH7 H131 H131 H131 H131 . H . . N 0 . . . 0 no no . . . . 19.928 . 18.623 . 12.559 . -3.171 -2.033 -2.649 40 . 19421 MH7 H132 H132 H132 H132 . H . . N 0 . . . 0 no no . . . . 18.903 . 19.456 . 11.341 . -1.586 -1.918 -1.849 41 . 19421 MH7 H141 H141 H141 H141 . H . . N 0 . . . 0 no no . . . . 18.659 . 17.323 . 10.281 . -4.709 0.346 -0.552 42 . 19421 MH7 H142 H142 H142 H142 . H . . N 0 . . . 0 no no . . . . 17.675 . 16.052 . 11.081 . -4.954 -0.817 -1.878 43 . 19421 MH7 H152 H152 H152 H152 . H . . N 0 . . . 0 no no . . . . 19.571 . 15.068 . 11.900 . -5.298 -2.631 -0.223 44 . 19421 MH7 H151 H151 H151 H151 . H . . N 0 . . . 0 no no . . . . 19.989 . 16.590 . 12.759 . -5.054 -1.468 1.103 45 . 19421 MH7 H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 21.121 . 17.388 . 10.688 . -7.001 -0.154 0.309 46 . 19421 MH7 H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 20.793 . 15.789 . 9.937 . -7.245 -1.317 -1.016 47 . 19421 MH7 H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . 23.105 . 15.887 . 10.868 . -8.755 -1.808 0.889 48 . 19421 MH7 H173 H173 H173 H173 . H . . N 0 . . . 0 no no . . . . 22.439 . 16.270 . 12.492 . -7.590 -3.131 0.639 49 . 19421 MH7 H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . 22.111 . 14.672 . 11.741 . -7.345 -1.968 1.964 50 . 19421 MH7 H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . 14.216 . 16.618 . 13.492 . -1.299 1.793 0.086 51 . 19421 MH7 H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . 12.717 . 16.887 . 15.506 . 1.444 2.278 0.963 52 . 19421 MH7 H212 H212 H212 H212 . H . . N 0 . . . 0 no no . . . . 14.502 . 14.459 . 16.035 . -0.811 4.210 0.255 53 . 19421 MH7 H211 H211 H211 H211 . H . . N 0 . . . 0 no no . . . . 14.368 . 15.938 . 17.046 . -0.422 3.623 1.890 54 . 19421 MH7 H221 H221 H221 H221 . H . . N 0 . . . 0 no no . . . . 12.063 . 15.439 . 17.578 . 0.572 5.859 1.487 55 . 19421 MH7 H222 H222 H222 H222 . H . . N 0 . . . 0 no no . . . . 13.068 . 13.991 . 17.926 . 1.838 4.628 1.712 56 . 19421 MH7 H231 H231 H231 H231 . H . . N 0 . . . 0 no no . . . . 12.332 . 12.904 . 15.931 . 0.814 5.657 -0.973 57 . 19421 MH7 H241 H241 H241 H241 . H . . N 0 . . . 0 no no . . . . 10.870 . 12.974 . 17.748 . 3.003 6.613 -1.014 58 . 19421 MH7 H251 H251 H251 H251 . H . . N 0 . . . 0 no no . . . . 10.640 . 15.351 . 15.256 . 2.680 4.311 -1.900 59 . 19421 MH7 H252 H252 H252 H252 . H . . N 0 . . . 0 no no . . . . 10.844 . 13.848 . 14.294 . 3.069 3.724 -0.265 60 . 19421 MH7 H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . 13.149 . 14.389 . 13.820 . 1.686 2.076 -1.497 61 . 19421 MH7 H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . 12.126 . 15.808 . 13.411 . 0.420 3.306 -1.723 62 . 19421 MH7 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 C16 C17 no N 1 . 19421 MH7 2 . SING C16 C15 no N 2 . 19421 MH7 3 . SING C14 C15 no N 3 . 19421 MH7 4 . SING C14 N12 no N 4 . 19421 MH7 5 . SING N12 C13 no N 5 . 19421 MH7 6 . SING N12 C10 no N 6 . 19421 MH7 7 . DOUB O11 C10 no N 7 . 19421 MH7 8 . SING C10 C09 no N 8 . 19421 MH7 9 . SING C26 C25 no N 9 . 19421 MH7 10 . SING C26 C20 no N 10 . 19421 MH7 11 . DOUB C09 C08 yes N 11 . 19421 MH7 12 . SING C09 C18 yes N 12 . 19421 MH7 13 . SING N19 C18 no N 13 . 19421 MH7 14 . SING N19 C20 no N 14 . 19421 MH7 15 . SING C08 N07 yes N 15 . 19421 MH7 16 . DOUB C18 N27 yes N 16 . 19421 MH7 17 . SING C25 C23 no N 17 . 19421 MH7 18 . SING C20 C21 no N 18 . 19421 MH7 19 . DOUB N07 C06 yes N 19 . 19421 MH7 20 . SING N27 C06 yes N 20 . 19421 MH7 21 . SING C23 O24 no N 21 . 19421 MH7 22 . SING C23 C22 no N 22 . 19421 MH7 23 . SING C06 N05 no N 23 . 19421 MH7 24 . SING C21 C22 no N 24 . 19421 MH7 25 . SING N05 C04 no N 25 . 19421 MH7 26 . SING C04 C03 no N 26 . 19421 MH7 27 . SING C03 C02 no N 27 . 19421 MH7 28 . SING C01 C02 no N 28 . 19421 MH7 29 . SING C01 H012 no N 29 . 19421 MH7 30 . SING C01 H011 no N 30 . 19421 MH7 31 . SING C01 H013 no N 31 . 19421 MH7 32 . SING C02 H021 no N 32 . 19421 MH7 33 . SING C02 H022 no N 33 . 19421 MH7 34 . SING C03 H031 no N 34 . 19421 MH7 35 . SING C03 H032 no N 35 . 19421 MH7 36 . SING C04 H041 no N 36 . 19421 MH7 37 . SING C04 H042 no N 37 . 19421 MH7 38 . SING N05 H051 no N 38 . 19421 MH7 39 . SING C08 H081 no N 39 . 19421 MH7 40 . SING C13 H133 no N 40 . 19421 MH7 41 . SING C13 H131 no N 41 . 19421 MH7 42 . SING C13 H132 no N 42 . 19421 MH7 43 . SING C14 H141 no N 43 . 19421 MH7 44 . SING C14 H142 no N 44 . 19421 MH7 45 . SING C15 H152 no N 45 . 19421 MH7 46 . SING C15 H151 no N 46 . 19421 MH7 47 . SING C16 H162 no N 47 . 19421 MH7 48 . SING C16 H161 no N 48 . 19421 MH7 49 . SING C17 H172 no N 49 . 19421 MH7 50 . SING C17 H173 no N 50 . 19421 MH7 51 . SING C17 H171 no N 51 . 19421 MH7 52 . SING N19 H191 no N 52 . 19421 MH7 53 . SING C20 H201 no N 53 . 19421 MH7 54 . SING C21 H212 no N 54 . 19421 MH7 55 . SING C21 H211 no N 55 . 19421 MH7 56 . SING C22 H221 no N 56 . 19421 MH7 57 . SING C22 H222 no N 57 . 19421 MH7 58 . SING C23 H231 no N 58 . 19421 MH7 59 . SING O24 H241 no N 59 . 19421 MH7 60 . SING C25 H251 no N 60 . 19421 MH7 61 . SING C25 H252 no N 61 . 19421 MH7 62 . SING C26 H261 no N 62 . 19421 MH7 63 . SING C26 H262 no N 63 . 19421 MH7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19421 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled TipAS in complex with promothiocin A' _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 . . . . 19421 1 2 'promothiocin A' 'natural abundance' . . 2 $promothiocin_A . . 2 . . mM . . . . 19421 1 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19421 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 19421 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19421 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19421 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19421 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C-15N labeled TipAS in complex with promothiocin A' _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-100% 13C; U-100% 15N]' . . 1 $TipAS . . 1 . . mM . . . . 19421 2 2 'promothiocin A' 'natural abundance' . . 2 $promothiocin_A . . 2 . . mM . . . . 19421 2 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19421 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 19421 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19421 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19421 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19421 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C-15N labeled TipAS in complex with promothiocin A in D2O' _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-100% 13C; U-100% 15N]' . . 1 $TipAS . . 1 . . mM . . . . 19421 3 2 'promothiocin A' 'natural abundance' . . 2 $promothiocin_A . . 2 . . mM . . . . 19421 3 3 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19421 3 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 19421 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19421 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19421 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C-15N labeled TipAS in complex with promothiocin A in phage Pf1' _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-100% 13C; U-100% 15N]' . . 1 $TipAS . . 0.8 . . mM . . . . 19421 4 2 'promothiocin A' 'natural abundance' . . 2 $promothiocin_A . . 1.6 . . mM . . . . 19421 4 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19421 4 4 'Pf1 phage' 'natural abundance' . . . . . . 10 . . mg/mL . . . . 19421 4 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19421 4 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19421 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 19421 _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 19421 1 pH 5.9 . pH 19421 1 pressure 1 . atm 19421 1 temperature 298 . K 19421 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 19421 _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 19421 2 pH 5.9 . pH 19421 2 pressure 1 . atm 19421 2 temperature 298 . K 19421 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 19421 _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 19421 3 pH 5.9 . pH 19421 3 pressure 1 . atm 19421 3 temperature 298 . K 19421 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 19421 _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' 0.055 . M 19421 4 pH 5.9 . pH 19421 4 pressure 1 . atm 19421 4 temperature 298 . K 19421 4 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19421 _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' . . 19421 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19421 1 'structure solution' 19421 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19421 _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' . . 19421 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19421 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19421 _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 . . 19421 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19421 3 'peak picking' 19421 3 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 19421 _Software.ID 4 _Software.Name PIPP _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 19421 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19421 4 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19421 _Software.ID 5 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19421 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19421 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19421 _Software.ID 6 _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' . . 19421 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'dihedral angle prediction' 19421 6 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19421 _Software.ID 7 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19421 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure analysis' 19421 7 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 19421 _Software.ID 8 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19421 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'experiment/data collection' 19421 8 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19421 _Software.ID 9 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19421 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'experiment/data collection' 19421 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 19421 _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 19421 _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 19421 _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' . . 19421 1 2 spectrometer_2 Bruker DRX . 800 'TCI probe head' . . 19421 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 19421 _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 . . . . . . . . . . . . . . . . 19421 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 3 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 5 '3D C(CO)NH TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 7 '3D H(CCO)NH TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 8 '3D HCCH-TOCSY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 9 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 10 HAHB no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 11 CBCANH no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 12 "13C'-{13C } spin-echo difference 1H-15N HSQC" no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 13 '15N-{13C } spin-echo difference 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 14 "13C'-{13C } spin-echo difference 1H-13C HSQC" no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 15 '15N-{13C } spin-echo difference 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 16 '3D 1H-15N ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 17 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 18 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 19 '4D 13C-13C-NOESY-HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 20 '2D NOESY filtered against 1H bound to 13C or 15N' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 21 '2D NOESY filtered against 1H bound to 13C or 15N' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 22 '2D HOHAHA filtered against 1H bound to 13C or 15N' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19421 1 23 'Doublet-separated sensitivity-enhanced 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 24 'Doublet-separated sensitivity-enhanced 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 25 'J-resolved constant-time 13C-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 26 'J-resolved constant-time 13C-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 1 27 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19421 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 19421 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19421 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19421 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19421 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 19421 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 19421 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _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' 2 $sample_2 . 19421 1 4 '3D CBCA(CO)NH' 2 $sample_2 . 19421 1 5 '3D C(CO)NH TOCSY' 2 $sample_2 . 19421 1 6 '3D HBHA(CO)NH' 2 $sample_2 . 19421 1 7 '3D H(CCO)NH TOCSY' 2 $sample_2 . 19421 1 8 '3D HCCH-TOCSY aliphatic' 3 $sample_3 . 19421 1 9 '3D HNHA' 2 $sample_2 . 19421 1 10 HAHB 3 $sample_3 . 19421 1 11 CBCANH 2 $sample_2 . 19421 1 17 '3D 1H-15N NOESY' 1 $sample_1 . 19421 1 18 '3D 1H-13C NOESY' 3 $sample_3 . 19421 1 19 '4D 13C-13C-NOESY-HMQC' 3 $sample_3 . 19421 1 20 '2D NOESY filtered against 1H bound to 13C or 15N' 3 $sample_3 . 19421 1 21 '2D NOESY filtered against 1H bound to 13C or 15N' 2 $sample_2 . 19421 1 22 '2D HOHAHA filtered against 1H bound to 13C or 15N' 3 $sample_3 . 19421 1 27 '3D 1H-13C NOESY aromatic' 3 $sample_3 . 19421 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 HA2 H 1 3.801 0.008 . 2 2 . . A 111 GLY HA2 . 19421 1 2 . 1 1 2 2 GLY HA3 H 1 3.763 0.003 . 2 2 . . A 111 GLY HA3 . 19421 1 3 . 1 1 2 2 GLY C C 13 170.675 0.000 . 1 1 . . A 111 GLY C . 19421 1 4 . 1 1 2 2 GLY CA C 13 42.842 0.086 . 1 4 . . A 111 GLY CA . 19421 1 5 . 1 1 3 3 ILE H H 1 9.698 0.008 . 1 19 . . A 112 ILE H . 19421 1 6 . 1 1 3 3 ILE HA H 1 4.297 0.006 . 1 26 . . A 112 ILE HA . 19421 1 7 . 1 1 3 3 ILE HB H 1 1.863 0.007 . 1 26 . . A 112 ILE HB . 19421 1 8 . 1 1 3 3 ILE HG12 H 1 1.114 0.009 . 1 8 . . A 112 ILE HG12 . 19421 1 9 . 1 1 3 3 ILE HG13 H 1 1.333 0.006 . 1 10 . . A 112 ILE HG13 . 19421 1 10 . 1 1 3 3 ILE HG21 H 1 0.829 0.012 . 1 28 . . A 112 ILE HG21 . 19421 1 11 . 1 1 3 3 ILE HG22 H 1 0.829 0.012 . 1 28 . . A 112 ILE HG22 . 19421 1 12 . 1 1 3 3 ILE HG23 H 1 0.829 0.012 . 1 28 . . A 112 ILE HG23 . 19421 1 13 . 1 1 3 3 ILE HD11 H 1 0.101 0.006 . 1 31 . . A 112 ILE HD11 . 19421 1 14 . 1 1 3 3 ILE HD12 H 1 0.101 0.006 . 1 31 . . A 112 ILE HD12 . 19421 1 15 . 1 1 3 3 ILE HD13 H 1 0.101 0.006 . 1 31 . . A 112 ILE HD13 . 19421 1 16 . 1 1 3 3 ILE C C 13 176.222 0.000 . 1 1 . . A 112 ILE C . 19421 1 17 . 1 1 3 3 ILE CA C 13 62.092 0.083 . 1 17 . . A 112 ILE CA . 19421 1 18 . 1 1 3 3 ILE CB C 13 38.688 0.063 . 1 16 . . A 112 ILE CB . 19421 1 19 . 1 1 3 3 ILE CG2 C 13 17.470 0.037 . 1 12 . . A 112 ILE CG2 . 19421 1 20 . 1 1 3 3 ILE CD1 C 13 14.072 0.050 . 1 17 . . A 112 ILE CD1 . 19421 1 21 . 1 1 3 3 ILE N N 15 121.382 0.051 . 1 17 . . A 112 ILE N . 19421 1 22 . 1 1 4 4 ASN H H 1 8.908 0.025 . 1 25 . . A 113 ASN H . 19421 1 23 . 1 1 4 4 ASN HA H 1 4.811 0.003 . 1 16 . . A 113 ASN HA . 19421 1 24 . 1 1 4 4 ASN HB2 H 1 2.913 0.037 . 2 18 . . A 113 ASN HB2 . 19421 1 25 . 1 1 4 4 ASN HB3 H 1 3.126 0.014 . 2 15 . . A 113 ASN HB3 . 19421 1 26 . 1 1 4 4 ASN HD21 H 1 7.764 0.017 . 1 5 . . A 113 ASN HD21 . 19421 1 27 . 1 1 4 4 ASN HD22 H 1 6.972 0.026 . 1 6 . . A 113 ASN HD22 . 19421 1 28 . 1 1 4 4 ASN C C 13 174.382 0.000 . 1 1 . . A 113 ASN C . 19421 1 29 . 1 1 4 4 ASN CA C 13 53.159 0.062 . 1 12 . . A 113 ASN CA . 19421 1 30 . 1 1 4 4 ASN CB C 13 37.067 0.075 . 1 14 . . A 113 ASN CB . 19421 1 31 . 1 1 4 4 ASN N N 15 124.163 0.052 . 1 20 . . A 113 ASN N . 19421 1 32 . 1 1 4 4 ASN ND2 N 15 112.233 0.021 . 1 6 . . A 113 ASN ND2 . 19421 1 33 . 1 1 5 5 LEU H H 1 7.755 0.012 . 1 21 . . A 114 LEU H . 19421 1 34 . 1 1 5 5 LEU HA H 1 4.970 0.004 . 1 31 . . A 114 LEU HA . 19421 1 35 . 1 1 5 5 LEU HB2 H 1 1.269 0.006 . 2 24 . . A 114 LEU HB2 . 19421 1 36 . 1 1 5 5 LEU HB3 H 1 1.785 0.008 . 2 20 . . A 114 LEU HB3 . 19421 1 37 . 1 1 5 5 LEU HG H 1 1.591 0.006 . 1 31 . . A 114 LEU HG . 19421 1 38 . 1 1 5 5 LEU HD11 H 1 1.014 0.007 . 2 65 . . A 114 LEU HD11 . 19421 1 39 . 1 1 5 5 LEU HD12 H 1 1.014 0.007 . 2 65 . . A 114 LEU HD12 . 19421 1 40 . 1 1 5 5 LEU HD13 H 1 1.014 0.007 . 2 65 . . A 114 LEU HD13 . 19421 1 41 . 1 1 5 5 LEU HD21 H 1 0.720 0.007 . 2 55 . . A 114 LEU HD21 . 19421 1 42 . 1 1 5 5 LEU HD22 H 1 0.720 0.007 . 2 55 . . A 114 LEU HD22 . 19421 1 43 . 1 1 5 5 LEU HD23 H 1 0.720 0.007 . 2 55 . . A 114 LEU HD23 . 19421 1 44 . 1 1 5 5 LEU C C 13 177.083 0.000 . 1 1 . . A 114 LEU C . 19421 1 45 . 1 1 5 5 LEU CA C 13 53.357 0.063 . 1 23 . . A 114 LEU CA . 19421 1 46 . 1 1 5 5 LEU CB C 13 46.644 0.042 . 1 27 . . A 114 LEU CB . 19421 1 47 . 1 1 5 5 LEU CG C 13 27.298 0.071 . 1 9 . . A 114 LEU CG . 19421 1 48 . 1 1 5 5 LEU CD1 C 13 23.580 0.081 . 2 26 . . A 114 LEU CD1 . 19421 1 49 . 1 1 5 5 LEU CD2 C 13 26.275 0.022 . 2 23 . . A 114 LEU CD2 . 19421 1 50 . 1 1 5 5 LEU N N 15 120.054 0.084 . 1 19 . . A 114 LEU N . 19421 1 51 . 1 1 6 6 THR H H 1 9.290 0.005 . 1 31 . . A 115 THR H . 19421 1 52 . 1 1 6 6 THR HA H 1 4.646 0.003 . 1 24 . . A 115 THR HA . 19421 1 53 . 1 1 6 6 THR HB H 1 4.820 0.007 . 1 22 . . A 115 THR HB . 19421 1 54 . 1 1 6 6 THR HG21 H 1 1.380 0.004 . 1 25 . . A 115 THR HG21 . 19421 1 55 . 1 1 6 6 THR HG22 H 1 1.380 0.004 . 1 25 . . A 115 THR HG22 . 19421 1 56 . 1 1 6 6 THR HG23 H 1 1.380 0.004 . 1 25 . . A 115 THR HG23 . 19421 1 57 . 1 1 6 6 THR CA C 13 60.734 0.046 . 1 12 . . A 115 THR CA . 19421 1 58 . 1 1 6 6 THR CB C 13 67.912 0.039 . 1 12 . . A 115 THR CB . 19421 1 59 . 1 1 6 6 THR CG2 C 13 21.885 0.013 . 1 12 . . A 115 THR CG2 . 19421 1 60 . 1 1 6 6 THR N N 15 114.182 0.020 . 1 27 . . A 115 THR N . 19421 1 61 . 1 1 7 7 PRO HA H 1 4.127 0.003 . 1 39 . . A 116 PRO HA . 19421 1 62 . 1 1 7 7 PRO HB2 H 1 1.894 0.006 . 2 14 . . A 116 PRO HB2 . 19421 1 63 . 1 1 7 7 PRO HB3 H 1 2.388 0.006 . 2 18 . . A 116 PRO HB3 . 19421 1 64 . 1 1 7 7 PRO HG2 H 1 2.057 0.005 . 2 15 . . A 116 PRO HG2 . 19421 1 65 . 1 1 7 7 PRO HG3 H 1 2.240 0.004 . 2 17 . . A 116 PRO HG3 . 19421 1 66 . 1 1 7 7 PRO HD2 H 1 3.938 0.004 . 1 32 . . A 116 PRO HD2 . 19421 1 67 . 1 1 7 7 PRO HD3 H 1 3.938 0.004 . 1 32 . . A 116 PRO HD3 . 19421 1 68 . 1 1 7 7 PRO C C 13 179.374 0.000 . 1 1 . . A 116 PRO C . 19421 1 69 . 1 1 7 7 PRO CA C 13 66.457 0.042 . 1 26 . . A 116 PRO CA . 19421 1 70 . 1 1 7 7 PRO CB C 13 31.684 0.026 . 1 16 . . A 116 PRO CB . 19421 1 71 . 1 1 7 7 PRO CG C 13 28.331 0.055 . 1 16 . . A 116 PRO CG . 19421 1 72 . 1 1 7 7 PRO CD C 13 50.192 0.023 . 1 17 . . A 116 PRO CD . 19421 1 73 . 1 1 8 8 GLU H H 1 8.758 0.003 . 1 31 . . A 117 GLU H . 19421 1 74 . 1 1 8 8 GLU HA H 1 4.114 0.007 . 1 21 . . A 117 GLU HA . 19421 1 75 . 1 1 8 8 GLU HB2 H 1 1.981 0.008 . 2 16 . . A 117 GLU HB2 . 19421 1 76 . 1 1 8 8 GLU HB3 H 1 2.075 0.005 . 2 12 . . A 117 GLU HB3 . 19421 1 77 . 1 1 8 8 GLU HG2 H 1 2.272 0.006 . 1 13 . . A 117 GLU HG2 . 19421 1 78 . 1 1 8 8 GLU HG3 H 1 2.469 0.003 . 1 21 . . A 117 GLU HG3 . 19421 1 79 . 1 1 8 8 GLU C C 13 179.571 0.000 . 1 1 . . A 117 GLU C . 19421 1 80 . 1 1 8 8 GLU CA C 13 60.454 0.051 . 1 16 . . A 117 GLU CA . 19421 1 81 . 1 1 8 8 GLU CB C 13 28.894 0.063 . 1 14 . . A 117 GLU CB . 19421 1 82 . 1 1 8 8 GLU CG C 13 37.107 0.039 . 1 18 . . A 117 GLU CG . 19421 1 83 . 1 1 8 8 GLU N N 15 117.008 0.014 . 1 29 . . A 117 GLU N . 19421 1 84 . 1 1 9 9 GLU H H 1 7.787 0.004 . 1 30 . . A 118 GLU H . 19421 1 85 . 1 1 9 9 GLU HA H 1 4.057 0.007 . 1 26 . . A 118 GLU HA . 19421 1 86 . 1 1 9 9 GLU HB2 H 1 2.550 0.009 . 1 25 . . A 118 GLU HB2 . 19421 1 87 . 1 1 9 9 GLU HB3 H 1 1.749 0.009 . 1 17 . . A 118 GLU HB3 . 19421 1 88 . 1 1 9 9 GLU HG2 H 1 2.136 0.006 . 1 29 . . A 118 GLU HG2 . 19421 1 89 . 1 1 9 9 GLU HG3 H 1 2.565 0.010 . 1 25 . . A 118 GLU HG3 . 19421 1 90 . 1 1 9 9 GLU C C 13 178.541 0.000 . 1 1 . . A 118 GLU C . 19421 1 91 . 1 1 9 9 GLU CA C 13 58.898 0.050 . 1 15 . . A 118 GLU CA . 19421 1 92 . 1 1 9 9 GLU CB C 13 31.761 0.066 . 1 24 . . A 118 GLU CB . 19421 1 93 . 1 1 9 9 GLU CG C 13 37.807 0.039 . 1 27 . . A 118 GLU CG . 19421 1 94 . 1 1 9 9 GLU N N 15 120.832 0.043 . 1 25 . . A 118 GLU N . 19421 1 95 . 1 1 10 10 LYS H H 1 8.802 0.004 . 1 32 . . A 119 LYS H . 19421 1 96 . 1 1 10 10 LYS HA H 1 3.849 0.004 . 1 34 . . A 119 LYS HA . 19421 1 97 . 1 1 10 10 LYS HB2 H 1 1.908 0.019 . 1 20 . . A 119 LYS HB2 . 19421 1 98 . 1 1 10 10 LYS HB3 H 1 2.041 0.004 . 1 26 . . A 119 LYS HB3 . 19421 1 99 . 1 1 10 10 LYS HG2 H 1 1.324 0.012 . 2 27 . . A 119 LYS HG2 . 19421 1 100 . 1 1 10 10 LYS HG3 H 1 1.569 0.007 . 2 22 . . A 119 LYS HG3 . 19421 1 101 . 1 1 10 10 LYS HD2 H 1 1.563 0.005 . 1 26 . . A 119 LYS HD2 . 19421 1 102 . 1 1 10 10 LYS HD3 H 1 1.563 0.005 . 1 26 . . A 119 LYS HD3 . 19421 1 103 . 1 1 10 10 LYS HE2 H 1 2.657 0.011 . 2 17 . . A 119 LYS HE2 . 19421 1 104 . 1 1 10 10 LYS HE3 H 1 2.787 0.010 . 2 21 . . A 119 LYS HE3 . 19421 1 105 . 1 1 10 10 LYS C C 13 178.013 0.000 . 1 1 . . A 119 LYS C . 19421 1 106 . 1 1 10 10 LYS CA C 13 60.624 0.052 . 1 16 . . A 119 LYS CA . 19421 1 107 . 1 1 10 10 LYS CB C 13 32.538 0.034 . 1 20 . . A 119 LYS CB . 19421 1 108 . 1 1 10 10 LYS CG C 13 27.083 0.039 . 1 27 . . A 119 LYS CG . 19421 1 109 . 1 1 10 10 LYS CD C 13 30.040 0.037 . 1 19 . . A 119 LYS CD . 19421 1 110 . 1 1 10 10 LYS CE C 13 41.487 0.084 . 1 12 . . A 119 LYS CE . 19421 1 111 . 1 1 10 10 LYS N N 15 117.729 0.028 . 1 27 . . A 119 LYS N . 19421 1 112 . 1 1 11 11 PHE H H 1 7.942 0.004 . 1 27 . . A 120 PHE H . 19421 1 113 . 1 1 11 11 PHE HA H 1 4.629 0.004 . 1 22 . . A 120 PHE HA . 19421 1 114 . 1 1 11 11 PHE HB2 H 1 3.206 0.004 . 1 15 . . A 120 PHE HB2 . 19421 1 115 . 1 1 11 11 PHE HB3 H 1 3.095 0.006 . 1 20 . . A 120 PHE HB3 . 19421 1 116 . 1 1 11 11 PHE HD1 H 1 7.220 0.003 . 3 19 . . A 120 PHE HD1 . 19421 1 117 . 1 1 11 11 PHE HD2 H 1 7.220 0.003 . 3 19 . . A 120 PHE HD2 . 19421 1 118 . 1 1 11 11 PHE HE1 H 1 7.273 0.004 . 3 10 . . A 120 PHE HE1 . 19421 1 119 . 1 1 11 11 PHE HE2 H 1 7.273 0.004 . 3 10 . . A 120 PHE HE2 . 19421 1 120 . 1 1 11 11 PHE HZ H 1 7.247 0.002 . 1 2 . . A 120 PHE HZ . 19421 1 121 . 1 1 11 11 PHE C C 13 178.739 0.000 . 1 1 . . A 120 PHE C . 19421 1 122 . 1 1 11 11 PHE CA C 13 60.474 0.083 . 1 16 . . A 120 PHE CA . 19421 1 123 . 1 1 11 11 PHE CB C 13 38.940 0.025 . 1 19 . . A 120 PHE CB . 19421 1 124 . 1 1 11 11 PHE CD1 C 13 132.007 0.024 . 3 6 . . A 120 PHE CD1 . 19421 1 125 . 1 1 11 11 PHE CD2 C 13 132.007 0.024 . 3 6 . . A 120 PHE CD2 . 19421 1 126 . 1 1 11 11 PHE CE1 C 13 131.143 0.004 . 3 3 . . A 120 PHE CE1 . 19421 1 127 . 1 1 11 11 PHE CE2 C 13 131.143 0.004 . 3 3 . . A 120 PHE CE2 . 19421 1 128 . 1 1 11 11 PHE CZ C 13 129.846 0.008 . 1 2 . . A 120 PHE CZ . 19421 1 129 . 1 1 11 11 PHE N N 15 117.996 0.018 . 1 22 . . A 120 PHE N . 19421 1 130 . 1 1 12 12 GLU H H 1 7.899 0.010 . 1 29 . . A 121 GLU H . 19421 1 131 . 1 1 12 12 GLU HA H 1 3.782 0.004 . 1 17 . . A 121 GLU HA . 19421 1 132 . 1 1 12 12 GLU HB2 H 1 2.164 0.007 . 2 8 . . A 121 GLU HB2 . 19421 1 133 . 1 1 12 12 GLU HB3 H 1 2.217 0.010 . 2 12 . . A 121 GLU HB3 . 19421 1 134 . 1 1 12 12 GLU HG2 H 1 2.155 0.005 . 2 7 . . A 121 GLU HG2 . 19421 1 135 . 1 1 12 12 GLU HG3 H 1 2.468 0.014 . 2 12 . . A 121 GLU HG3 . 19421 1 136 . 1 1 12 12 GLU C C 13 177.281 0.000 . 1 1 . . A 121 GLU C . 19421 1 137 . 1 1 12 12 GLU CA C 13 59.438 0.048 . 1 14 . . A 121 GLU CA . 19421 1 138 . 1 1 12 12 GLU CB C 13 29.843 0.059 . 1 14 . . A 121 GLU CB . 19421 1 139 . 1 1 12 12 GLU CG C 13 36.093 0.069 . 1 10 . . A 121 GLU CG . 19421 1 140 . 1 1 12 12 GLU N N 15 119.499 0.049 . 1 25 . . A 121 GLU N . 19421 1 141 . 1 1 13 13 VAL H H 1 7.658 0.003 . 1 32 . . A 122 VAL H . 19421 1 142 . 1 1 13 13 VAL HA H 1 3.708 0.004 . 1 23 . . A 122 VAL HA . 19421 1 143 . 1 1 13 13 VAL HB H 1 1.295 0.006 . 1 27 . . A 122 VAL HB . 19421 1 144 . 1 1 13 13 VAL HG11 H 1 -0.085 0.006 . 2 34 . . A 122 VAL HG11 . 19421 1 145 . 1 1 13 13 VAL HG12 H 1 -0.085 0.006 . 2 34 . . A 122 VAL HG12 . 19421 1 146 . 1 1 13 13 VAL HG13 H 1 -0.085 0.006 . 2 34 . . A 122 VAL HG13 . 19421 1 147 . 1 1 13 13 VAL HG21 H 1 0.793 0.005 . 2 48 . . A 122 VAL HG21 . 19421 1 148 . 1 1 13 13 VAL HG22 H 1 0.793 0.005 . 2 48 . . A 122 VAL HG22 . 19421 1 149 . 1 1 13 13 VAL HG23 H 1 0.793 0.005 . 2 48 . . A 122 VAL HG23 . 19421 1 150 . 1 1 13 13 VAL C C 13 177.123 0.000 . 1 1 . . A 122 VAL C . 19421 1 151 . 1 1 13 13 VAL CA C 13 65.126 0.065 . 1 17 . . A 122 VAL CA . 19421 1 152 . 1 1 13 13 VAL CB C 13 33.312 0.025 . 1 15 . . A 122 VAL CB . 19421 1 153 . 1 1 13 13 VAL CG1 C 13 21.262 0.009 . 1 18 . . A 122 VAL CG1 . 19421 1 154 . 1 1 13 13 VAL CG2 C 13 21.965 0.060 . 1 26 . . A 122 VAL CG2 . 19421 1 155 . 1 1 13 13 VAL N N 15 115.132 0.043 . 1 27 . . A 122 VAL N . 19421 1 156 . 1 1 14 14 PHE H H 1 8.702 0.004 . 1 32 . . A 123 PHE H . 19421 1 157 . 1 1 14 14 PHE HA H 1 4.553 0.006 . 1 26 . . A 123 PHE HA . 19421 1 158 . 1 1 14 14 PHE HB2 H 1 3.092 0.003 . 1 15 . . A 123 PHE HB2 . 19421 1 159 . 1 1 14 14 PHE HB3 H 1 3.740 0.008 . 1 20 . . A 123 PHE HB3 . 19421 1 160 . 1 1 14 14 PHE HD1 H 1 7.337 0.004 . 3 30 . . A 123 PHE HD1 . 19421 1 161 . 1 1 14 14 PHE HD2 H 1 7.337 0.004 . 3 30 . . A 123 PHE HD2 . 19421 1 162 . 1 1 14 14 PHE HE1 H 1 6.981 0.004 . 3 34 . . A 123 PHE HE1 . 19421 1 163 . 1 1 14 14 PHE HE2 H 1 6.981 0.004 . 3 34 . . A 123 PHE HE2 . 19421 1 164 . 1 1 14 14 PHE HZ H 1 6.491 0.012 . 1 12 . . A 123 PHE HZ . 19421 1 165 . 1 1 14 14 PHE C C 13 177.798 0.000 . 1 1 . . A 123 PHE C . 19421 1 166 . 1 1 14 14 PHE CA C 13 58.306 0.054 . 1 19 . . A 123 PHE CA . 19421 1 167 . 1 1 14 14 PHE CB C 13 41.041 0.029 . 1 19 . . A 123 PHE CB . 19421 1 168 . 1 1 14 14 PHE CD1 C 13 131.897 0.083 . 3 11 . . A 123 PHE CD1 . 19421 1 169 . 1 1 14 14 PHE CD2 C 13 131.897 0.083 . 3 11 . . A 123 PHE CD2 . 19421 1 170 . 1 1 14 14 PHE CE1 C 13 130.855 0.080 . 3 15 . . A 123 PHE CE1 . 19421 1 171 . 1 1 14 14 PHE CE2 C 13 130.855 0.080 . 3 15 . . A 123 PHE CE2 . 19421 1 172 . 1 1 14 14 PHE CZ C 13 128.965 0.031 . 1 6 . . A 123 PHE CZ . 19421 1 173 . 1 1 14 14 PHE N N 15 114.752 0.023 . 1 27 . . A 123 PHE N . 19421 1 174 . 1 1 15 15 GLY H H 1 8.048 0.005 . 1 29 . . A 124 GLY H . 19421 1 175 . 1 1 15 15 GLY HA2 H 1 3.200 0.007 . 2 15 . . A 124 GLY HA2 . 19421 1 176 . 1 1 15 15 GLY HA3 H 1 3.797 0.007 . 2 18 . . A 124 GLY HA3 . 19421 1 177 . 1 1 15 15 GLY C C 13 174.102 0.000 . 1 1 . . A 124 GLY C . 19421 1 178 . 1 1 15 15 GLY CA C 13 46.362 0.050 . 1 22 . . A 124 GLY CA . 19421 1 179 . 1 1 15 15 GLY N N 15 112.030 0.072 . 1 23 . . A 124 GLY N . 19421 1 180 . 1 1 16 16 ASP H H 1 8.640 0.012 . 1 20 . . A 125 ASP H . 19421 1 181 . 1 1 16 16 ASP HA H 1 4.609 0.004 . 1 19 . . A 125 ASP HA . 19421 1 182 . 1 1 16 16 ASP HB2 H 1 2.660 0.005 . 2 12 . . A 125 ASP HB2 . 19421 1 183 . 1 1 16 16 ASP HB3 H 1 2.799 0.005 . 2 15 . . A 125 ASP HB3 . 19421 1 184 . 1 1 16 16 ASP C C 13 175.962 0.000 . 1 1 . . A 125 ASP C . 19421 1 185 . 1 1 16 16 ASP CA C 13 54.791 0.024 . 1 17 . . A 125 ASP CA . 19421 1 186 . 1 1 16 16 ASP CB C 13 40.793 0.023 . 1 14 . . A 125 ASP CB . 19421 1 187 . 1 1 16 16 ASP N N 15 124.486 0.010 . 1 17 . . A 125 ASP N . 19421 1 188 . 1 1 17 17 PHE H H 1 7.591 0.007 . 1 24 . . A 126 PHE H . 19421 1 189 . 1 1 17 17 PHE HA H 1 4.396 0.002 . 1 11 . . A 126 PHE HA . 19421 1 190 . 1 1 17 17 PHE HB2 H 1 2.971 0.009 . 1 13 . . A 126 PHE HB2 . 19421 1 191 . 1 1 17 17 PHE HB3 H 1 3.148 0.007 . 1 19 . . A 126 PHE HB3 . 19421 1 192 . 1 1 17 17 PHE HD1 H 1 6.984 0.004 . 3 21 . . A 126 PHE HD1 . 19421 1 193 . 1 1 17 17 PHE HD2 H 1 6.984 0.004 . 3 21 . . A 126 PHE HD2 . 19421 1 194 . 1 1 17 17 PHE HE1 H 1 6.659 0.010 . 3 16 . . A 126 PHE HE1 . 19421 1 195 . 1 1 17 17 PHE HE2 H 1 6.659 0.010 . 3 16 . . A 126 PHE HE2 . 19421 1 196 . 1 1 17 17 PHE HZ H 1 6.645 0.011 . 1 5 . . A 126 PHE HZ . 19421 1 197 . 1 1 17 17 PHE C C 13 173.028 0.000 . 1 1 . . A 126 PHE C . 19421 1 198 . 1 1 17 17 PHE CA C 13 57.772 0.065 . 1 11 . . A 126 PHE CA . 19421 1 199 . 1 1 17 17 PHE CB C 13 40.010 0.072 . 1 18 . . A 126 PHE CB . 19421 1 200 . 1 1 17 17 PHE CD1 C 13 131.547 0.087 . 3 9 . . A 126 PHE CD1 . 19421 1 201 . 1 1 17 17 PHE CD2 C 13 131.547 0.087 . 3 9 . . A 126 PHE CD2 . 19421 1 202 . 1 1 17 17 PHE CE1 C 13 130.603 0.059 . 3 7 . . A 126 PHE CE1 . 19421 1 203 . 1 1 17 17 PHE CE2 C 13 130.603 0.059 . 3 7 . . A 126 PHE CE2 . 19421 1 204 . 1 1 17 17 PHE CZ C 13 128.987 0.014 . 1 3 . . A 126 PHE CZ . 19421 1 205 . 1 1 17 17 PHE N N 15 121.546 0.019 . 1 22 . . A 126 PHE N . 19421 1 206 . 1 1 18 18 ASP H H 1 7.679 0.008 . 1 22 . . A 127 ASP H . 19421 1 207 . 1 1 18 18 ASP HA H 1 4.693 0.006 . 1 19 . . A 127 ASP HA . 19421 1 208 . 1 1 18 18 ASP HB2 H 1 2.302 0.003 . 2 10 . . A 127 ASP HB2 . 19421 1 209 . 1 1 18 18 ASP HB3 H 1 2.633 0.006 . 2 10 . . A 127 ASP HB3 . 19421 1 210 . 1 1 18 18 ASP CA C 13 48.616 0.048 . 1 13 . . A 127 ASP CA . 19421 1 211 . 1 1 18 18 ASP CB C 13 41.572 0.039 . 1 12 . . A 127 ASP CB . 19421 1 212 . 1 1 18 18 ASP N N 15 124.320 0.035 . 1 22 . . A 127 ASP N . 19421 1 213 . 1 1 19 19 PRO HA H 1 4.520 0.005 . 1 30 . . A 128 PRO HA . 19421 1 214 . 1 1 19 19 PRO HB2 H 1 2.106 0.003 . 2 18 . . A 128 PRO HB2 . 19421 1 215 . 1 1 19 19 PRO HB3 H 1 2.295 0.004 . 2 15 . . A 128 PRO HB3 . 19421 1 216 . 1 1 19 19 PRO HG2 H 1 1.815 0.012 . 2 16 . . A 128 PRO HG2 . 19421 1 217 . 1 1 19 19 PRO HG3 H 1 1.902 0.005 . 2 15 . . A 128 PRO HG3 . 19421 1 218 . 1 1 19 19 PRO HD2 H 1 3.444 0.009 . 2 22 . . A 128 PRO HD2 . 19421 1 219 . 1 1 19 19 PRO HD3 H 1 3.566 0.006 . 2 21 . . A 128 PRO HD3 . 19421 1 220 . 1 1 19 19 PRO C C 13 177.155 0.000 . 1 1 . . A 128 PRO C . 19421 1 221 . 1 1 19 19 PRO CA C 13 65.079 0.019 . 1 17 . . A 128 PRO CA . 19421 1 222 . 1 1 19 19 PRO CB C 13 34.242 0.034 . 1 17 . . A 128 PRO CB . 19421 1 223 . 1 1 19 19 PRO CG C 13 24.795 0.043 . 1 18 . . A 128 PRO CG . 19421 1 224 . 1 1 19 19 PRO CD C 13 49.712 0.023 . 1 20 . . A 128 PRO CD . 19421 1 225 . 1 1 20 20 ASP H H 1 7.615 0.014 . 1 11 . . A 129 ASP H . 19421 1 226 . 1 1 20 20 ASP HA H 1 4.374 0.003 . 1 19 . . A 129 ASP HA . 19421 1 227 . 1 1 20 20 ASP HB2 H 1 2.621 0.008 . 2 8 . . A 129 ASP HB2 . 19421 1 228 . 1 1 20 20 ASP HB3 H 1 2.723 0.003 . 2 8 . . A 129 ASP HB3 . 19421 1 229 . 1 1 20 20 ASP C C 13 178.339 0.000 . 1 1 . . A 129 ASP C . 19421 1 230 . 1 1 20 20 ASP CA C 13 56.480 0.093 . 1 12 . . A 129 ASP CA . 19421 1 231 . 1 1 20 20 ASP CB C 13 39.995 0.076 . 1 6 . . A 129 ASP CB . 19421 1 232 . 1 1 20 20 ASP N N 15 115.890 0.052 . 1 8 . . A 129 ASP N . 19421 1 233 . 1 1 21 21 GLN H H 1 7.154 0.006 . 1 20 . . A 130 GLN H . 19421 1 234 . 1 1 21 21 GLN HA H 1 3.877 0.006 . 1 17 . . A 130 GLN HA . 19421 1 235 . 1 1 21 21 GLN HB2 H 1 1.438 0.010 . 2 15 . . A 130 GLN HB2 . 19421 1 236 . 1 1 21 21 GLN HB3 H 1 1.633 0.008 . 2 10 . . A 130 GLN HB3 . 19421 1 237 . 1 1 21 21 GLN CA C 13 57.502 0.022 . 1 12 . . A 130 GLN CA . 19421 1 238 . 1 1 21 21 GLN CB C 13 28.121 0.047 . 1 11 . . A 130 GLN CB . 19421 1 239 . 1 1 21 21 GLN N N 15 118.538 0.069 . 1 18 . . A 130 GLN N . 19421 1 240 . 1 1 22 22 TYR H H 1 7.611 0.003 . 1 4 . . A 131 TYR H . 19421 1 241 . 1 1 22 22 TYR HA H 1 4.952 0.005 . 1 15 . . A 131 TYR HA . 19421 1 242 . 1 1 22 22 TYR HB2 H 1 2.845 0.007 . 2 11 . . A 131 TYR HB2 . 19421 1 243 . 1 1 22 22 TYR HB3 H 1 3.507 0.008 . 2 18 . . A 131 TYR HB3 . 19421 1 244 . 1 1 22 22 TYR HD1 H 1 6.968 0.006 . 3 24 . . A 131 TYR HD1 . 19421 1 245 . 1 1 22 22 TYR HD2 H 1 6.968 0.006 . 3 24 . . A 131 TYR HD2 . 19421 1 246 . 1 1 22 22 TYR HE1 H 1 6.519 0.004 . 3 8 . . A 131 TYR HE1 . 19421 1 247 . 1 1 22 22 TYR HE2 H 1 6.519 0.004 . 3 8 . . A 131 TYR HE2 . 19421 1 248 . 1 1 22 22 TYR C C 13 175.160 0.000 . 1 1 . . A 131 TYR C . 19421 1 249 . 1 1 22 22 TYR CA C 13 56.457 0.073 . 1 12 . . A 131 TYR CA . 19421 1 250 . 1 1 22 22 TYR CB C 13 40.053 0.053 . 1 14 . . A 131 TYR CB . 19421 1 251 . 1 1 22 22 TYR CD1 C 13 133.341 0.027 . 3 12 . . A 131 TYR CD1 . 19421 1 252 . 1 1 22 22 TYR CD2 C 13 133.341 0.027 . 3 12 . . A 131 TYR CD2 . 19421 1 253 . 1 1 22 22 TYR CE1 C 13 118.455 0.077 . 3 5 . . A 131 TYR CE1 . 19421 1 254 . 1 1 22 22 TYR CE2 C 13 118.455 0.077 . 3 5 . . A 131 TYR CE2 . 19421 1 255 . 1 1 22 22 TYR N N 15 115.911 0.000 . 1 3 . . A 131 TYR N . 19421 1 256 . 1 1 23 23 GLU H H 1 7.159 0.011 . 1 16 . . A 132 GLU H . 19421 1 257 . 1 1 23 23 GLU HA H 1 3.938 0.006 . 1 23 . . A 132 GLU HA . 19421 1 258 . 1 1 23 23 GLU HB2 H 1 2.060 0.004 . 2 12 . . A 132 GLU HB2 . 19421 1 259 . 1 1 23 23 GLU HB3 H 1 2.190 0.077 . 2 11 . . A 132 GLU HB3 . 19421 1 260 . 1 1 23 23 GLU HG2 H 1 2.316 0.004 . 2 4 . . A 132 GLU HG2 . 19421 1 261 . 1 1 23 23 GLU HG3 H 1 2.361 0.020 . 2 8 . . A 132 GLU HG3 . 19421 1 262 . 1 1 23 23 GLU C C 13 178.404 0.000 . 1 1 . . A 132 GLU C . 19421 1 263 . 1 1 23 23 GLU CA C 13 60.506 0.029 . 1 17 . . A 132 GLU CA . 19421 1 264 . 1 1 23 23 GLU CB C 13 29.956 0.071 . 1 11 . . A 132 GLU CB . 19421 1 265 . 1 1 23 23 GLU CG C 13 35.855 0.072 . 1 5 . . A 132 GLU CG . 19421 1 266 . 1 1 23 23 GLU N N 15 120.510 0.051 . 1 14 . . A 132 GLU N . 19421 1 267 . 1 1 24 24 GLU H H 1 8.608 0.005 . 1 16 . . A 133 GLU H . 19421 1 268 . 1 1 24 24 GLU HA H 1 3.964 0.006 . 1 10 . . A 133 GLU HA . 19421 1 269 . 1 1 24 24 GLU HB2 H 1 1.889 0.004 . 2 3 . . A 133 GLU HB2 . 19421 1 270 . 1 1 24 24 GLU HB3 H 1 1.967 0.011 . 2 6 . . A 133 GLU HB3 . 19421 1 271 . 1 1 24 24 GLU HG2 H 1 2.275 0.000 . 2 1 . . A 133 GLU HG2 . 19421 1 272 . 1 1 24 24 GLU HG3 H 1 2.216 0.003 . 2 3 . . A 133 GLU HG3 . 19421 1 273 . 1 1 24 24 GLU C C 13 177.825 0.000 . 1 1 . . A 133 GLU C . 19421 1 274 . 1 1 24 24 GLU CA C 13 59.421 0.033 . 1 8 . . A 133 GLU CA . 19421 1 275 . 1 1 24 24 GLU CB C 13 28.626 0.057 . 1 5 . . A 133 GLU CB . 19421 1 276 . 1 1 24 24 GLU N N 15 118.442 0.016 . 1 13 . . A 133 GLU N . 19421 1 277 . 1 1 25 25 GLU H H 1 7.857 0.004 . 1 17 . . A 134 GLU H . 19421 1 278 . 1 1 25 25 GLU HA H 1 3.952 0.005 . 1 11 . . A 134 GLU HA . 19421 1 279 . 1 1 25 25 GLU HB2 H 1 2.191 0.009 . 1 9 . . A 134 GLU HB2 . 19421 1 280 . 1 1 25 25 GLU HB3 H 1 2.191 0.009 . 1 9 . . A 134 GLU HB3 . 19421 1 281 . 1 1 25 25 GLU HG3 H 1 2.305 0.001 . 2 2 . . A 134 GLU HG3 . 19421 1 282 . 1 1 25 25 GLU C C 13 177.954 0.000 . 1 1 . . A 134 GLU C . 19421 1 283 . 1 1 25 25 GLU CA C 13 59.057 0.058 . 1 9 . . A 134 GLU CA . 19421 1 284 . 1 1 25 25 GLU CB C 13 28.796 0.083 . 1 6 . . A 134 GLU CB . 19421 1 285 . 1 1 25 25 GLU N N 15 122.120 0.085 . 1 14 . . A 134 GLU N . 19421 1 286 . 1 1 26 26 VAL H H 1 8.369 0.010 . 1 17 . . A 135 VAL H . 19421 1 287 . 1 1 26 26 VAL HA H 1 3.947 0.006 . 1 6 . . A 135 VAL HA . 19421 1 288 . 1 1 26 26 VAL HB H 1 2.177 0.008 . 1 15 . . A 135 VAL HB . 19421 1 289 . 1 1 26 26 VAL HG11 H 1 1.030 0.006 . 2 31 . . A 135 VAL HG11 . 19421 1 290 . 1 1 26 26 VAL HG12 H 1 1.030 0.006 . 2 31 . . A 135 VAL HG12 . 19421 1 291 . 1 1 26 26 VAL HG13 H 1 1.030 0.006 . 2 31 . . A 135 VAL HG13 . 19421 1 292 . 1 1 26 26 VAL HG21 H 1 0.659 0.022 . 2 22 . . A 135 VAL HG21 . 19421 1 293 . 1 1 26 26 VAL HG22 H 1 0.659 0.022 . 2 22 . . A 135 VAL HG22 . 19421 1 294 . 1 1 26 26 VAL HG23 H 1 0.659 0.022 . 2 22 . . A 135 VAL HG23 . 19421 1 295 . 1 1 26 26 VAL C C 13 177.808 0.000 . 1 1 . . A 135 VAL C . 19421 1 296 . 1 1 26 26 VAL CA C 13 65.765 0.057 . 1 4 . . A 135 VAL CA . 19421 1 297 . 1 1 26 26 VAL CB C 13 31.333 0.038 . 1 7 . . A 135 VAL CB . 19421 1 298 . 1 1 26 26 VAL CG1 C 13 22.953 0.021 . 2 18 . . A 135 VAL CG1 . 19421 1 299 . 1 1 26 26 VAL CG2 C 13 20.829 0.032 . 2 7 . . A 135 VAL CG2 . 19421 1 300 . 1 1 26 26 VAL N N 15 118.460 0.050 . 1 13 . . A 135 VAL N . 19421 1 301 . 1 1 27 27 ARG H H 1 7.629 0.008 . 1 22 . . A 136 ARG H . 19421 1 302 . 1 1 27 27 ARG HA H 1 4.027 0.004 . 1 8 . . A 136 ARG HA . 19421 1 303 . 1 1 27 27 ARG HB2 H 1 1.818 0.005 . 1 13 . . A 136 ARG HB2 . 19421 1 304 . 1 1 27 27 ARG HB3 H 1 1.818 0.005 . 1 13 . . A 136 ARG HB3 . 19421 1 305 . 1 1 27 27 ARG HG2 H 1 1.516 0.010 . 1 4 . . A 136 ARG HG2 . 19421 1 306 . 1 1 27 27 ARG HG3 H 1 1.516 0.010 . 1 4 . . A 136 ARG HG3 . 19421 1 307 . 1 1 27 27 ARG HD2 H 1 3.210 0.011 . 1 6 . . A 136 ARG HD2 . 19421 1 308 . 1 1 27 27 ARG HD3 H 1 3.210 0.011 . 1 6 . . A 136 ARG HD3 . 19421 1 309 . 1 1 27 27 ARG CA C 13 59.477 0.039 . 1 5 . . A 136 ARG CA . 19421 1 310 . 1 1 27 27 ARG CB C 13 30.067 0.070 . 1 9 . . A 136 ARG CB . 19421 1 311 . 1 1 27 27 ARG CD C 13 43.498 0.058 . 1 2 . . A 136 ARG CD . 19421 1 312 . 1 1 27 27 ARG N N 15 118.317 0.036 . 1 19 . . A 136 ARG N . 19421 1 313 . 1 1 28 28 GLU H H 1 8.482 0.004 . 1 9 . . A 137 GLU H . 19421 1 314 . 1 1 28 28 GLU HA H 1 3.747 0.007 . 1 13 . . A 137 GLU HA . 19421 1 315 . 1 1 28 28 GLU HB2 H 1 1.870 0.005 . 2 7 . . A 137 GLU HB2 . 19421 1 316 . 1 1 28 28 GLU HB3 H 1 1.987 0.006 . 2 5 . . A 137 GLU HB3 . 19421 1 317 . 1 1 28 28 GLU HG2 H 1 2.077 0.007 . 2 9 . . A 137 GLU HG2 . 19421 1 318 . 1 1 28 28 GLU HG3 H 1 2.229 0.016 . 2 8 . . A 137 GLU HG3 . 19421 1 319 . 1 1 28 28 GLU C C 13 178.540 0.000 . 1 1 . . A 137 GLU C . 19421 1 320 . 1 1 28 28 GLU CA C 13 59.310 0.027 . 1 8 . . A 137 GLU CA . 19421 1 321 . 1 1 28 28 GLU CB C 13 29.509 0.037 . 1 4 . . A 137 GLU CB . 19421 1 322 . 1 1 28 28 GLU CG C 13 35.991 0.076 . 1 11 . . A 137 GLU CG . 19421 1 323 . 1 1 28 28 GLU N N 15 120.331 0.000 . 1 6 . . A 137 GLU N . 19421 1 324 . 1 1 29 29 ARG H H 1 8.169 0.006 . 1 20 . . A 138 ARG H . 19421 1 325 . 1 1 29 29 ARG HA H 1 3.581 0.008 . 1 25 . . A 138 ARG HA . 19421 1 326 . 1 1 29 29 ARG HB2 H 1 -0.055 0.019 . 2 9 . . A 138 ARG HB2 . 19421 1 327 . 1 1 29 29 ARG HB3 H 1 0.021 0.004 . 2 5 . . A 138 ARG HB3 . 19421 1 328 . 1 1 29 29 ARG HG2 H 1 1.306 0.012 . 2 2 . . A 138 ARG HG2 . 19421 1 329 . 1 1 29 29 ARG HG3 H 1 1.507 0.000 . 2 1 . . A 138 ARG HG3 . 19421 1 330 . 1 1 29 29 ARG HD2 H 1 1.998 0.010 . 2 7 . . A 138 ARG HD2 . 19421 1 331 . 1 1 29 29 ARG HD3 H 1 2.826 0.005 . 2 12 . . A 138 ARG HD3 . 19421 1 332 . 1 1 29 29 ARG CA C 13 58.661 0.054 . 1 18 . . A 138 ARG CA . 19421 1 333 . 1 1 29 29 ARG CB C 13 29.937 0.031 . 1 5 . . A 138 ARG CB . 19421 1 334 . 1 1 29 29 ARG CD C 13 44.185 0.045 . 1 9 . . A 138 ARG CD . 19421 1 335 . 1 1 29 29 ARG N N 15 115.408 0.015 . 1 17 . . A 138 ARG N . 19421 1 336 . 1 1 30 30 TRP H H 1 7.658 0.007 . 1 3 . . A 139 TRP H . 19421 1 337 . 1 1 30 30 TRP HA H 1 4.111 0.004 . 1 2 . . A 139 TRP HA . 19421 1 338 . 1 1 30 30 TRP HB3 H 1 1.967 0.013 . 2 5 . . A 139 TRP HB3 . 19421 1 339 . 1 1 30 30 TRP HD1 H 1 6.890 0.009 . 1 11 . . A 139 TRP HD1 . 19421 1 340 . 1 1 30 30 TRP HE1 H 1 9.530 0.016 . 1 13 . . A 139 TRP HE1 . 19421 1 341 . 1 1 30 30 TRP HE3 H 1 6.643 0.011 . 1 7 . . A 139 TRP HE3 . 19421 1 342 . 1 1 30 30 TRP HZ2 H 1 7.092 0.006 . 1 13 . . A 139 TRP HZ2 . 19421 1 343 . 1 1 30 30 TRP HZ3 H 1 6.768 0.006 . 1 9 . . A 139 TRP HZ3 . 19421 1 344 . 1 1 30 30 TRP HH2 H 1 6.877 0.007 . 1 17 . . A 139 TRP HH2 . 19421 1 345 . 1 1 30 30 TRP C C 13 176.885 0.000 . 1 1 . . A 139 TRP C . 19421 1 346 . 1 1 30 30 TRP CA C 13 58.168 0.000 . 1 1 . . A 139 TRP CA . 19421 1 347 . 1 1 30 30 TRP CB C 13 31.739 0.023 . 1 2 . . A 139 TRP CB . 19421 1 348 . 1 1 30 30 TRP CD1 C 13 126.450 0.163 . 1 6 . . A 139 TRP CD1 . 19421 1 349 . 1 1 30 30 TRP CE3 C 13 120.494 0.114 . 1 3 . . A 139 TRP CE3 . 19421 1 350 . 1 1 30 30 TRP CZ2 C 13 113.636 0.029 . 1 6 . . A 139 TRP CZ2 . 19421 1 351 . 1 1 30 30 TRP CZ3 C 13 121.174 0.014 . 1 3 . . A 139 TRP CZ3 . 19421 1 352 . 1 1 30 30 TRP CH2 C 13 124.319 0.036 . 1 8 . . A 139 TRP CH2 . 19421 1 353 . 1 1 30 30 TRP N N 15 120.809 0.040 . 1 2 . . A 139 TRP N . 19421 1 354 . 1 1 30 30 TRP NE1 N 15 128.628 0.056 . 1 5 . . A 139 TRP NE1 . 19421 1 355 . 1 1 31 31 GLY H H 1 7.665 0.004 . 1 8 . . A 140 GLY H . 19421 1 356 . 1 1 31 31 GLY HA2 H 1 2.639 0.008 . 2 14 . . A 140 GLY HA2 . 19421 1 357 . 1 1 31 31 GLY HA3 H 1 3.613 0.004 . 2 10 . . A 140 GLY HA3 . 19421 1 358 . 1 1 31 31 GLY C C 13 173.306 0.000 . 1 1 . . A 140 GLY C . 19421 1 359 . 1 1 31 31 GLY CA C 13 46.476 0.058 . 1 16 . . A 140 GLY CA . 19421 1 360 . 1 1 31 31 GLY N N 15 111.272 0.036 . 1 6 . . A 140 GLY N . 19421 1 361 . 1 1 32 32 ASN H H 1 8.319 0.008 . 1 24 . . A 141 ASN H . 19421 1 362 . 1 1 32 32 ASN HA H 1 5.053 0.008 . 1 21 . . A 141 ASN HA . 19421 1 363 . 1 1 32 32 ASN HB2 H 1 2.745 0.006 . 2 15 . . A 141 ASN HB2 . 19421 1 364 . 1 1 32 32 ASN HB3 H 1 2.901 0.010 . 2 13 . . A 141 ASN HB3 . 19421 1 365 . 1 1 32 32 ASN HD21 H 1 7.538 0.004 . 2 11 . . A 141 ASN HD21 . 19421 1 366 . 1 1 32 32 ASN HD22 H 1 6.874 0.003 . 2 10 . . A 141 ASN HD22 . 19421 1 367 . 1 1 32 32 ASN C C 13 175.911 0.000 . 1 1 . . A 141 ASN C . 19421 1 368 . 1 1 32 32 ASN CA C 13 52.254 0.060 . 1 14 . . A 141 ASN CA . 19421 1 369 . 1 1 32 32 ASN CB C 13 38.247 0.013 . 1 12 . . A 141 ASN CB . 19421 1 370 . 1 1 32 32 ASN N N 15 115.822 0.023 . 1 18 . . A 141 ASN N . 19421 1 371 . 1 1 32 32 ASN ND2 N 15 112.490 0.007 . 1 14 . . A 141 ASN ND2 . 19421 1 372 . 1 1 33 33 THR H H 1 7.936 0.006 . 1 20 . . A 142 THR H . 19421 1 373 . 1 1 33 33 THR HA H 1 4.735 0.010 . 1 13 . . A 142 THR HA . 19421 1 374 . 1 1 33 33 THR HB H 1 4.849 0.007 . 1 17 . . A 142 THR HB . 19421 1 375 . 1 1 33 33 THR HG21 H 1 1.730 0.007 . 1 30 . . A 142 THR HG21 . 19421 1 376 . 1 1 33 33 THR HG22 H 1 1.730 0.007 . 1 30 . . A 142 THR HG22 . 19421 1 377 . 1 1 33 33 THR HG23 H 1 1.730 0.007 . 1 30 . . A 142 THR HG23 . 19421 1 378 . 1 1 33 33 THR C C 13 175.718 0.000 . 1 1 . . A 142 THR C . 19421 1 379 . 1 1 33 33 THR CA C 13 61.005 0.025 . 1 9 . . A 142 THR CA . 19421 1 380 . 1 1 33 33 THR CB C 13 73.005 0.038 . 1 7 . . A 142 THR CB . 19421 1 381 . 1 1 33 33 THR CG2 C 13 22.849 0.031 . 1 13 . . A 142 THR CG2 . 19421 1 382 . 1 1 33 33 THR N N 15 109.991 0.016 . 1 16 . . A 142 THR N . 19421 1 383 . 1 1 34 34 ASP H H 1 9.115 0.008 . 1 18 . . A 143 ASP H . 19421 1 384 . 1 1 34 34 ASP HA H 1 4.519 0.004 . 1 30 . . A 143 ASP HA . 19421 1 385 . 1 1 34 34 ASP HB2 H 1 2.697 0.005 . 1 16 . . A 143 ASP HB2 . 19421 1 386 . 1 1 34 34 ASP HB3 H 1 2.697 0.005 . 1 16 . . A 143 ASP HB3 . 19421 1 387 . 1 1 34 34 ASP C C 13 178.341 0.000 . 1 1 . . A 143 ASP C . 19421 1 388 . 1 1 34 34 ASP CA C 13 57.445 0.041 . 1 17 . . A 143 ASP CA . 19421 1 389 . 1 1 34 34 ASP CB C 13 40.250 0.042 . 1 10 . . A 143 ASP CB . 19421 1 390 . 1 1 34 34 ASP N N 15 124.210 0.034 . 1 15 . . A 143 ASP N . 19421 1 391 . 1 1 35 35 ALA H H 1 8.303 0.010 . 1 24 . . A 144 ALA H . 19421 1 392 . 1 1 35 35 ALA HA H 1 3.860 0.003 . 1 25 . . A 144 ALA HA . 19421 1 393 . 1 1 35 35 ALA HB1 H 1 0.350 0.005 . 1 33 . . A 144 ALA HB1 . 19421 1 394 . 1 1 35 35 ALA HB2 H 1 0.350 0.005 . 1 33 . . A 144 ALA HB2 . 19421 1 395 . 1 1 35 35 ALA HB3 H 1 0.350 0.005 . 1 33 . . A 144 ALA HB3 . 19421 1 396 . 1 1 35 35 ALA C C 13 178.825 0.000 . 1 1 . . A 144 ALA C . 19421 1 397 . 1 1 35 35 ALA CA C 13 54.980 0.037 . 1 18 . . A 144 ALA CA . 19421 1 398 . 1 1 35 35 ALA CB C 13 18.055 0.047 . 1 19 . . A 144 ALA CB . 19421 1 399 . 1 1 35 35 ALA N N 15 121.107 0.012 . 1 19 . . A 144 ALA N . 19421 1 400 . 1 1 36 36 TYR H H 1 8.063 0.004 . 1 31 . . A 145 TYR H . 19421 1 401 . 1 1 36 36 TYR HA H 1 4.206 0.004 . 1 25 . . A 145 TYR HA . 19421 1 402 . 1 1 36 36 TYR HB2 H 1 2.832 0.005 . 1 18 . . A 145 TYR HB2 . 19421 1 403 . 1 1 36 36 TYR HB3 H 1 3.293 0.007 . 1 17 . . A 145 TYR HB3 . 19421 1 404 . 1 1 36 36 TYR HD1 H 1 6.758 0.008 . 3 17 . . A 145 TYR HD1 . 19421 1 405 . 1 1 36 36 TYR HD2 H 1 6.758 0.008 . 3 17 . . A 145 TYR HD2 . 19421 1 406 . 1 1 36 36 TYR HE1 H 1 6.776 0.004 . 3 22 . . A 145 TYR HE1 . 19421 1 407 . 1 1 36 36 TYR HE2 H 1 6.776 0.004 . 3 22 . . A 145 TYR HE2 . 19421 1 408 . 1 1 36 36 TYR C C 13 177.475 0.000 . 1 1 . . A 145 TYR C . 19421 1 409 . 1 1 36 36 TYR CA C 13 62.440 0.035 . 1 15 . . A 145 TYR CA . 19421 1 410 . 1 1 36 36 TYR CB C 13 40.172 0.035 . 1 16 . . A 145 TYR CB . 19421 1 411 . 1 1 36 36 TYR CD1 C 13 133.356 0.032 . 3 7 . . A 145 TYR CD1 . 19421 1 412 . 1 1 36 36 TYR CD2 C 13 133.356 0.032 . 3 7 . . A 145 TYR CD2 . 19421 1 413 . 1 1 36 36 TYR CE1 C 13 117.815 0.042 . 3 12 . . A 145 TYR CE1 . 19421 1 414 . 1 1 36 36 TYR CE2 C 13 117.815 0.042 . 3 12 . . A 145 TYR CE2 . 19421 1 415 . 1 1 36 36 TYR N N 15 117.321 0.020 . 1 24 . . A 145 TYR N . 19421 1 416 . 1 1 37 37 ARG H H 1 7.935 0.005 . 1 20 . . A 146 ARG H . 19421 1 417 . 1 1 37 37 ARG HA H 1 3.909 0.007 . 1 16 . . A 146 ARG HA . 19421 1 418 . 1 1 37 37 ARG HB2 H 1 2.078 0.008 . 2 10 . . A 146 ARG HB2 . 19421 1 419 . 1 1 37 37 ARG HB3 H 1 2.140 0.007 . 2 12 . . A 146 ARG HB3 . 19421 1 420 . 1 1 37 37 ARG HG2 H 1 1.695 0.004 . 2 24 . . A 146 ARG HG2 . 19421 1 421 . 1 1 37 37 ARG HG3 H 1 1.937 0.006 . 2 18 . . A 146 ARG HG3 . 19421 1 422 . 1 1 37 37 ARG HD2 H 1 3.287 0.007 . 2 9 . . A 146 ARG HD2 . 19421 1 423 . 1 1 37 37 ARG HD3 H 1 3.337 0.006 . 2 16 . . A 146 ARG HD3 . 19421 1 424 . 1 1 37 37 ARG HE H 1 7.495 0.001 . 1 8 . . A 146 ARG HE . 19421 1 425 . 1 1 37 37 ARG C C 13 179.507 0.000 . 1 1 . . A 146 ARG C . 19421 1 426 . 1 1 37 37 ARG CA C 13 60.249 0.022 . 1 9 . . A 146 ARG CA . 19421 1 427 . 1 1 37 37 ARG CB C 13 30.035 0.120 . 1 10 . . A 146 ARG CB . 19421 1 428 . 1 1 37 37 ARG CG C 13 28.141 0.043 . 1 23 . . A 146 ARG CG . 19421 1 429 . 1 1 37 37 ARG CD C 13 43.143 0.030 . 1 13 . . A 146 ARG CD . 19421 1 430 . 1 1 37 37 ARG N N 15 119.816 0.052 . 1 18 . . A 146 ARG N . 19421 1 431 . 1 1 37 37 ARG NE N 15 83.375 0.012 . 1 6 . . A 146 ARG NE . 19421 1 432 . 1 1 38 38 GLN H H 1 8.857 0.012 . 1 25 . . A 147 GLN H . 19421 1 433 . 1 1 38 38 GLN HA H 1 4.099 0.008 . 1 20 . . A 147 GLN HA . 19421 1 434 . 1 1 38 38 GLN HB2 H 1 2.209 0.007 . 2 23 . . A 147 GLN HB2 . 19421 1 435 . 1 1 38 38 GLN HB3 H 1 2.292 0.007 . 2 26 . . A 147 GLN HB3 . 19421 1 436 . 1 1 38 38 GLN HG2 H 1 2.365 0.005 . 2 19 . . A 147 GLN HG2 . 19421 1 437 . 1 1 38 38 GLN HG3 H 1 2.659 0.004 . 2 30 . . A 147 GLN HG3 . 19421 1 438 . 1 1 38 38 GLN HE21 H 1 7.428 0.003 . 2 10 . . A 147 GLN HE21 . 19421 1 439 . 1 1 38 38 GLN HE22 H 1 6.882 0.005 . 2 11 . . A 147 GLN HE22 . 19421 1 440 . 1 1 38 38 GLN C C 13 178.835 0.000 . 1 1 . . A 147 GLN C . 19421 1 441 . 1 1 38 38 GLN CA C 13 59.207 0.062 . 1 12 . . A 147 GLN CA . 19421 1 442 . 1 1 38 38 GLN CB C 13 28.656 0.087 . 1 30 . . A 147 GLN CB . 19421 1 443 . 1 1 38 38 GLN CG C 13 34.300 0.021 . 1 23 . . A 147 GLN CG . 19421 1 444 . 1 1 38 38 GLN N N 15 118.389 0.035 . 1 22 . . A 147 GLN N . 19421 1 445 . 1 1 38 38 GLN NE2 N 15 110.518 0.089 . 1 14 . . A 147 GLN NE2 . 19421 1 446 . 1 1 39 39 SER H H 1 8.564 0.008 . 1 34 . . A 148 SER H . 19421 1 447 . 1 1 39 39 SER HA H 1 4.913 0.010 . 1 36 . . A 148 SER HA . 19421 1 448 . 1 1 39 39 SER HB2 H 1 4.310 0.006 . 1 23 . . A 148 SER HB2 . 19421 1 449 . 1 1 39 39 SER HB3 H 1 4.310 0.006 . 1 23 . . A 148 SER HB3 . 19421 1 450 . 1 1 39 39 SER C C 13 177.897 0.137 . 1 2 . . A 148 SER C . 19421 1 451 . 1 1 39 39 SER CA C 13 61.479 0.055 . 1 20 . . A 148 SER CA . 19421 1 452 . 1 1 39 39 SER CB C 13 63.374 0.066 . 1 15 . . A 148 SER CB . 19421 1 453 . 1 1 39 39 SER N N 15 115.484 0.054 . 1 29 . . A 148 SER N . 19421 1 454 . 1 1 40 40 LYS H H 1 8.328 0.009 . 1 16 . . A 149 LYS H . 19421 1 455 . 1 1 40 40 LYS HA H 1 3.951 0.012 . 1 18 . . A 149 LYS HA . 19421 1 456 . 1 1 40 40 LYS HB2 H 1 1.717 0.008 . 1 23 . . A 149 LYS HB2 . 19421 1 457 . 1 1 40 40 LYS HB3 H 1 1.717 0.008 . 1 23 . . A 149 LYS HB3 . 19421 1 458 . 1 1 40 40 LYS HG2 H 1 1.154 0.004 . 1 20 . . A 149 LYS HG2 . 19421 1 459 . 1 1 40 40 LYS HG3 H 1 1.224 0.004 . 1 20 . . A 149 LYS HG3 . 19421 1 460 . 1 1 40 40 LYS HD3 H 1 1.561 0.004 . 2 5 . . A 149 LYS HD3 . 19421 1 461 . 1 1 40 40 LYS HE2 H 1 2.849 0.008 . 2 15 . . A 149 LYS HE2 . 19421 1 462 . 1 1 40 40 LYS HE3 H 1 2.963 0.005 . 2 19 . . A 149 LYS HE3 . 19421 1 463 . 1 1 40 40 LYS CA C 13 58.368 0.097 . 1 10 . . A 149 LYS CA . 19421 1 464 . 1 1 40 40 LYS CB C 13 31.243 0.104 . 1 15 . . A 149 LYS CB . 19421 1 465 . 1 1 40 40 LYS CG C 13 23.949 0.076 . 1 15 . . A 149 LYS CG . 19421 1 466 . 1 1 40 40 LYS CD C 13 28.289 0.020 . 1 9 . . A 149 LYS CD . 19421 1 467 . 1 1 40 40 LYS CE C 13 41.757 0.024 . 1 16 . . A 149 LYS CE . 19421 1 468 . 1 1 40 40 LYS N N 15 122.355 0.031 . 1 15 . . A 149 LYS N . 19421 1 469 . 1 1 41 41 GLU H H 1 7.364 0.007 . 1 30 . . A 150 GLU H . 19421 1 470 . 1 1 41 41 GLU HA H 1 4.071 0.006 . 1 19 . . A 150 GLU HA . 19421 1 471 . 1 1 41 41 GLU HB2 H 1 2.125 0.007 . 1 10 . . A 150 GLU HB2 . 19421 1 472 . 1 1 41 41 GLU HB3 H 1 2.125 0.007 . 1 10 . . A 150 GLU HB3 . 19421 1 473 . 1 1 41 41 GLU HG2 H 1 2.229 0.007 . 2 15 . . A 150 GLU HG2 . 19421 1 474 . 1 1 41 41 GLU HG3 H 1 2.415 0.006 . 2 19 . . A 150 GLU HG3 . 19421 1 475 . 1 1 41 41 GLU C C 13 178.835 0.000 . 1 1 . . A 150 GLU C . 19421 1 476 . 1 1 41 41 GLU CA C 13 58.791 0.070 . 1 15 . . A 150 GLU CA . 19421 1 477 . 1 1 41 41 GLU CB C 13 29.768 0.027 . 1 7 . . A 150 GLU CB . 19421 1 478 . 1 1 41 41 GLU CG C 13 36.183 0.073 . 1 18 . . A 150 GLU CG . 19421 1 479 . 1 1 41 41 GLU N N 15 117.410 0.071 . 1 27 . . A 150 GLU N . 19421 1 480 . 1 1 42 42 LYS H H 1 8.331 0.013 . 1 26 . . A 151 LYS H . 19421 1 481 . 1 1 42 42 LYS HA H 1 3.851 0.007 . 1 34 . . A 151 LYS HA . 19421 1 482 . 1 1 42 42 LYS HB2 H 1 1.584 0.009 . 2 23 . . A 151 LYS HB2 . 19421 1 483 . 1 1 42 42 LYS HB3 H 1 1.793 0.006 . 2 30 . . A 151 LYS HB3 . 19421 1 484 . 1 1 42 42 LYS HG2 H 1 1.219 0.004 . 2 25 . . A 151 LYS HG2 . 19421 1 485 . 1 1 42 42 LYS HG3 H 1 1.448 0.006 . 2 18 . . A 151 LYS HG3 . 19421 1 486 . 1 1 42 42 LYS HD2 H 1 1.397 0.007 . 2 14 . . A 151 LYS HD2 . 19421 1 487 . 1 1 42 42 LYS HD3 H 1 1.470 0.003 . 2 11 . . A 151 LYS HD3 . 19421 1 488 . 1 1 42 42 LYS HE2 H 1 2.627 0.006 . 1 30 . . A 151 LYS HE2 . 19421 1 489 . 1 1 42 42 LYS HE3 H 1 2.627 0.006 . 1 30 . . A 151 LYS HE3 . 19421 1 490 . 1 1 42 42 LYS C C 13 178.753 0.000 . 1 1 . . A 151 LYS C . 19421 1 491 . 1 1 42 42 LYS CA C 13 59.454 0.058 . 1 20 . . A 151 LYS CA . 19421 1 492 . 1 1 42 42 LYS CB C 13 33.102 0.066 . 1 27 . . A 151 LYS CB . 19421 1 493 . 1 1 42 42 LYS CG C 13 24.338 0.033 . 1 22 . . A 151 LYS CG . 19421 1 494 . 1 1 42 42 LYS CD C 13 28.794 0.038 . 1 17 . . A 151 LYS CD . 19421 1 495 . 1 1 42 42 LYS CE C 13 41.399 0.020 . 1 13 . . A 151 LYS CE . 19421 1 496 . 1 1 42 42 LYS N N 15 119.018 0.016 . 1 24 . . A 151 LYS N . 19421 1 497 . 1 1 43 43 THR H H 1 8.292 0.009 . 1 25 . . A 152 THR H . 19421 1 498 . 1 1 43 43 THR HA H 1 2.723 0.005 . 1 16 . . A 152 THR HA . 19421 1 499 . 1 1 43 43 THR HB H 1 4.314 0.009 . 1 15 . . A 152 THR HB . 19421 1 500 . 1 1 43 43 THR HG21 H 1 1.415 0.006 . 1 28 . . A 152 THR HG21 . 19421 1 501 . 1 1 43 43 THR HG22 H 1 1.415 0.006 . 1 28 . . A 152 THR HG22 . 19421 1 502 . 1 1 43 43 THR HG23 H 1 1.415 0.006 . 1 28 . . A 152 THR HG23 . 19421 1 503 . 1 1 43 43 THR C C 13 177.232 0.000 . 1 1 . . A 152 THR C . 19421 1 504 . 1 1 43 43 THR CA C 13 63.005 0.049 . 1 11 . . A 152 THR CA . 19421 1 505 . 1 1 43 43 THR CB C 13 70.232 0.063 . 1 9 . . A 152 THR CB . 19421 1 506 . 1 1 43 43 THR CG2 C 13 21.180 0.051 . 1 17 . . A 152 THR CG2 . 19421 1 507 . 1 1 43 43 THR N N 15 105.346 0.071 . 1 22 . . A 152 THR N . 19421 1 508 . 1 1 44 44 ALA H H 1 7.126 0.003 . 1 29 . . A 153 ALA H . 19421 1 509 . 1 1 44 44 ALA HA H 1 4.179 0.005 . 1 8 . . A 153 ALA HA . 19421 1 510 . 1 1 44 44 ALA HB1 H 1 1.533 0.004 . 1 18 . . A 153 ALA HB1 . 19421 1 511 . 1 1 44 44 ALA HB2 H 1 1.533 0.004 . 1 18 . . A 153 ALA HB2 . 19421 1 512 . 1 1 44 44 ALA HB3 H 1 1.533 0.004 . 1 18 . . A 153 ALA HB3 . 19421 1 513 . 1 1 44 44 ALA C C 13 178.773 0.000 . 1 1 . . A 153 ALA C . 19421 1 514 . 1 1 44 44 ALA CA C 13 55.167 0.018 . 1 7 . . A 153 ALA CA . 19421 1 515 . 1 1 44 44 ALA CB C 13 18.583 0.096 . 1 10 . . A 153 ALA CB . 19421 1 516 . 1 1 44 44 ALA N N 15 123.929 0.021 . 1 23 . . A 153 ALA N . 19421 1 517 . 1 1 45 45 SER H H 1 7.540 0.011 . 1 22 . . A 154 SER H . 19421 1 518 . 1 1 45 45 SER HA H 1 4.620 0.005 . 1 19 . . A 154 SER HA . 19421 1 519 . 1 1 45 45 SER HB2 H 1 3.933 0.008 . 1 12 . . A 154 SER HB2 . 19421 1 520 . 1 1 45 45 SER HB3 H 1 3.933 0.008 . 1 12 . . A 154 SER HB3 . 19421 1 521 . 1 1 45 45 SER C C 13 174.986 0.000 . 1 1 . . A 154 SER C . 19421 1 522 . 1 1 45 45 SER CA C 13 57.658 0.060 . 1 17 . . A 154 SER CA . 19421 1 523 . 1 1 45 45 SER CB C 13 63.980 0.133 . 1 8 . . A 154 SER CB . 19421 1 524 . 1 1 45 45 SER N N 15 108.332 0.017 . 1 19 . . A 154 SER N . 19421 1 525 . 1 1 46 46 TYR H H 1 7.296 0.005 . 1 27 . . A 155 TYR H . 19421 1 526 . 1 1 46 46 TYR HA H 1 5.090 0.009 . 1 33 . . A 155 TYR HA . 19421 1 527 . 1 1 46 46 TYR HB2 H 1 3.057 0.009 . 1 13 . . A 155 TYR HB2 . 19421 1 528 . 1 1 46 46 TYR HB3 H 1 2.327 0.013 . 1 17 . . A 155 TYR HB3 . 19421 1 529 . 1 1 46 46 TYR HD1 H 1 5.894 0.016 . 3 19 . . A 155 TYR HD1 . 19421 1 530 . 1 1 46 46 TYR HD2 H 1 5.894 0.016 . 3 19 . . A 155 TYR HD2 . 19421 1 531 . 1 1 46 46 TYR HE1 H 1 6.176 0.003 . 3 23 . . A 155 TYR HE1 . 19421 1 532 . 1 1 46 46 TYR HE2 H 1 6.176 0.003 . 3 23 . . A 155 TYR HE2 . 19421 1 533 . 1 1 46 46 TYR C C 13 177.896 0.000 . 1 1 . . A 155 TYR C . 19421 1 534 . 1 1 46 46 TYR CA C 13 54.515 0.040 . 1 19 . . A 155 TYR CA . 19421 1 535 . 1 1 46 46 TYR CB C 13 36.615 0.065 . 1 15 . . A 155 TYR CB . 19421 1 536 . 1 1 46 46 TYR CD1 C 13 129.706 0.031 . 3 4 . . A 155 TYR CD1 . 19421 1 537 . 1 1 46 46 TYR CD2 C 13 129.706 0.031 . 3 4 . . A 155 TYR CD2 . 19421 1 538 . 1 1 46 46 TYR CE1 C 13 118.251 0.047 . 3 11 . . A 155 TYR CE1 . 19421 1 539 . 1 1 46 46 TYR CE2 C 13 118.251 0.047 . 3 11 . . A 155 TYR CE2 . 19421 1 540 . 1 1 46 46 TYR N N 15 121.672 0.045 . 1 25 . . A 155 TYR N . 19421 1 541 . 1 1 47 47 THR H H 1 9.791 0.020 . 1 25 . . A 156 THR H . 19421 1 542 . 1 1 47 47 THR HA H 1 4.886 0.005 . 1 20 . . A 156 THR HA . 19421 1 543 . 1 1 47 47 THR HB H 1 4.795 0.005 . 1 18 . . A 156 THR HB . 19421 1 544 . 1 1 47 47 THR HG21 H 1 1.421 0.007 . 1 20 . . A 156 THR HG21 . 19421 1 545 . 1 1 47 47 THR HG22 H 1 1.421 0.007 . 1 20 . . A 156 THR HG22 . 19421 1 546 . 1 1 47 47 THR HG23 H 1 1.421 0.007 . 1 20 . . A 156 THR HG23 . 19421 1 547 . 1 1 47 47 THR C C 13 175.990 0.000 . 1 1 . . A 156 THR C . 19421 1 548 . 1 1 47 47 THR CA C 13 60.033 0.053 . 1 16 . . A 156 THR CA . 19421 1 549 . 1 1 47 47 THR CB C 13 72.192 0.074 . 1 10 . . A 156 THR CB . 19421 1 550 . 1 1 47 47 THR CG2 C 13 21.726 0.048 . 1 10 . . A 156 THR CG2 . 19421 1 551 . 1 1 47 47 THR N N 15 115.893 0.029 . 1 19 . . A 156 THR N . 19421 1 552 . 1 1 48 48 LYS H H 1 9.313 0.008 . 1 31 . . A 157 LYS H . 19421 1 553 . 1 1 48 48 LYS HA H 1 3.959 0.007 . 1 50 . . A 157 LYS HA . 19421 1 554 . 1 1 48 48 LYS HB2 H 1 1.933 0.009 . 1 25 . . A 157 LYS HB2 . 19421 1 555 . 1 1 48 48 LYS HB3 H 1 1.840 0.007 . 1 22 . . A 157 LYS HB3 . 19421 1 556 . 1 1 48 48 LYS HG3 H 1 1.373 0.006 . 2 25 . . A 157 LYS HG3 . 19421 1 557 . 1 1 48 48 LYS HD2 H 1 1.608 0.006 . 1 44 . . A 157 LYS HD2 . 19421 1 558 . 1 1 48 48 LYS HD3 H 1 1.745 0.006 . 1 44 . . A 157 LYS HD3 . 19421 1 559 . 1 1 48 48 LYS HE2 H 1 2.808 0.005 . 2 32 . . A 157 LYS HE2 . 19421 1 560 . 1 1 48 48 LYS HE3 H 1 2.922 0.006 . 2 33 . . A 157 LYS HE3 . 19421 1 561 . 1 1 48 48 LYS C C 13 177.139 0.000 . 1 1 . . A 157 LYS C . 19421 1 562 . 1 1 48 48 LYS CA C 13 61.705 0.049 . 1 27 . . A 157 LYS CA . 19421 1 563 . 1 1 48 48 LYS CB C 13 32.128 0.079 . 1 26 . . A 157 LYS CB . 19421 1 564 . 1 1 48 48 LYS CG C 13 25.009 0.073 . 1 37 . . A 157 LYS CG . 19421 1 565 . 1 1 48 48 LYS CD C 13 29.365 0.036 . 1 23 . . A 157 LYS CD . 19421 1 566 . 1 1 48 48 LYS CE C 13 41.660 0.056 . 1 30 . . A 157 LYS CE . 19421 1 567 . 1 1 48 48 LYS N N 15 121.169 0.012 . 1 29 . . A 157 LYS N . 19421 1 568 . 1 1 49 49 GLU H H 1 8.413 0.005 . 1 37 . . A 158 GLU H . 19421 1 569 . 1 1 49 49 GLU HA H 1 3.995 0.004 . 1 17 . . A 158 GLU HA . 19421 1 570 . 1 1 49 49 GLU HB2 H 1 1.848 0.003 . 1 15 . . A 158 GLU HB2 . 19421 1 571 . 1 1 49 49 GLU HB3 H 1 1.947 0.005 . 1 11 . . A 158 GLU HB3 . 19421 1 572 . 1 1 49 49 GLU HG2 H 1 2.237 0.010 . 2 14 . . A 158 GLU HG2 . 19421 1 573 . 1 1 49 49 GLU HG3 H 1 2.320 0.008 . 2 15 . . A 158 GLU HG3 . 19421 1 574 . 1 1 49 49 GLU C C 13 179.493 0.000 . 1 1 . . A 158 GLU C . 19421 1 575 . 1 1 49 49 GLU CA C 13 59.877 0.055 . 1 15 . . A 158 GLU CA . 19421 1 576 . 1 1 49 49 GLU CB C 13 29.083 0.023 . 1 13 . . A 158 GLU CB . 19421 1 577 . 1 1 49 49 GLU CG C 13 36.872 0.085 . 1 15 . . A 158 GLU CG . 19421 1 578 . 1 1 49 49 GLU N N 15 115.594 0.033 . 1 33 . . A 158 GLU N . 19421 1 579 . 1 1 50 50 ASP H H 1 7.329 0.004 . 1 31 . . A 159 ASP H . 19421 1 580 . 1 1 50 50 ASP HA H 1 4.163 0.002 . 1 19 . . A 159 ASP HA . 19421 1 581 . 1 1 50 50 ASP HB2 H 1 2.336 0.007 . 1 13 . . A 159 ASP HB2 . 19421 1 582 . 1 1 50 50 ASP HB3 H 1 1.397 0.007 . 1 14 . . A 159 ASP HB3 . 19421 1 583 . 1 1 50 50 ASP C C 13 177.065 0.000 . 1 1 . . A 159 ASP C . 19421 1 584 . 1 1 50 50 ASP CA C 13 57.308 0.041 . 1 15 . . A 159 ASP CA . 19421 1 585 . 1 1 50 50 ASP CB C 13 40.667 0.030 . 1 12 . . A 159 ASP CB . 19421 1 586 . 1 1 50 50 ASP N N 15 119.337 0.035 . 1 26 . . A 159 ASP N . 19421 1 587 . 1 1 51 51 TRP H H 1 7.872 0.006 . 1 34 . . A 160 TRP H . 19421 1 588 . 1 1 51 51 TRP HA H 1 4.391 0.006 . 1 27 . . A 160 TRP HA . 19421 1 589 . 1 1 51 51 TRP HB2 H 1 3.022 0.008 . 1 25 . . A 160 TRP HB2 . 19421 1 590 . 1 1 51 51 TRP HB3 H 1 3.259 0.005 . 1 25 . . A 160 TRP HB3 . 19421 1 591 . 1 1 51 51 TRP HD1 H 1 6.990 0.006 . 1 28 . . A 160 TRP HD1 . 19421 1 592 . 1 1 51 51 TRP HE1 H 1 10.620 0.013 . 1 44 . . A 160 TRP HE1 . 19421 1 593 . 1 1 51 51 TRP HE3 H 1 7.859 0.009 . 1 16 . . A 160 TRP HE3 . 19421 1 594 . 1 1 51 51 TRP HZ2 H 1 7.765 0.004 . 1 20 . . A 160 TRP HZ2 . 19421 1 595 . 1 1 51 51 TRP HZ3 H 1 7.348 0.006 . 1 14 . . A 160 TRP HZ3 . 19421 1 596 . 1 1 51 51 TRP HH2 H 1 7.438 0.006 . 1 25 . . A 160 TRP HH2 . 19421 1 597 . 1 1 51 51 TRP C C 13 178.357 0.000 . 1 1 . . A 160 TRP C . 19421 1 598 . 1 1 51 51 TRP CA C 13 60.353 0.030 . 1 15 . . A 160 TRP CA . 19421 1 599 . 1 1 51 51 TRP CB C 13 29.756 0.047 . 1 18 . . A 160 TRP CB . 19421 1 600 . 1 1 51 51 TRP CD1 C 13 127.253 0.030 . 1 12 . . A 160 TRP CD1 . 19421 1 601 . 1 1 51 51 TRP CE3 C 13 121.390 0.040 . 1 7 . . A 160 TRP CE3 . 19421 1 602 . 1 1 51 51 TRP CZ2 C 13 115.292 0.063 . 1 10 . . A 160 TRP CZ2 . 19421 1 603 . 1 1 51 51 TRP CZ3 C 13 121.421 0.014 . 1 3 . . A 160 TRP CZ3 . 19421 1 604 . 1 1 51 51 TRP CH2 C 13 124.527 0.075 . 1 12 . . A 160 TRP CH2 . 19421 1 605 . 1 1 51 51 TRP N N 15 117.384 0.020 . 1 28 . . A 160 TRP N . 19421 1 606 . 1 1 51 51 TRP NE1 N 15 128.815 0.015 . 1 19 . . A 160 TRP NE1 . 19421 1 607 . 1 1 52 52 GLN H H 1 8.823 0.013 . 1 21 . . A 161 GLN H . 19421 1 608 . 1 1 52 52 GLN HA H 1 3.833 0.006 . 1 9 . . A 161 GLN HA . 19421 1 609 . 1 1 52 52 GLN HB2 H 1 2.070 0.002 . 1 3 . . A 161 GLN HB2 . 19421 1 610 . 1 1 52 52 GLN HB3 H 1 2.070 0.002 . 1 3 . . A 161 GLN HB3 . 19421 1 611 . 1 1 52 52 GLN C C 13 177.066 0.000 . 1 1 . . A 161 GLN C . 19421 1 612 . 1 1 52 52 GLN CA C 13 58.493 0.063 . 1 6 . . A 161 GLN CA . 19421 1 613 . 1 1 52 52 GLN CB C 13 29.093 0.019 . 1 3 . . A 161 GLN CB . 19421 1 614 . 1 1 52 52 GLN CG C 13 34.138 0.000 . 1 1 . . A 161 GLN CG . 19421 1 615 . 1 1 52 52 GLN N N 15 118.338 0.042 . 1 16 . . A 161 GLN N . 19421 1 616 . 1 1 53 53 ARG H H 1 7.662 0.009 . 1 30 . . A 162 ARG H . 19421 1 617 . 1 1 53 53 ARG HA H 1 4.050 0.005 . 1 18 . . A 162 ARG HA . 19421 1 618 . 1 1 53 53 ARG HB2 H 1 1.777 0.005 . 2 14 . . A 162 ARG HB2 . 19421 1 619 . 1 1 53 53 ARG HB3 H 1 2.033 0.007 . 2 11 . . A 162 ARG HB3 . 19421 1 620 . 1 1 53 53 ARG HG2 H 1 1.310 0.007 . 2 18 . . A 162 ARG HG2 . 19421 1 621 . 1 1 53 53 ARG HG3 H 1 1.597 0.004 . 2 10 . . A 162 ARG HG3 . 19421 1 622 . 1 1 53 53 ARG HD2 H 1 3.084 0.004 . 2 12 . . A 162 ARG HD2 . 19421 1 623 . 1 1 53 53 ARG HD3 H 1 3.176 0.003 . 2 9 . . A 162 ARG HD3 . 19421 1 624 . 1 1 53 53 ARG HH11 H 1 7.572 0.002 . 2 8 . . A 162 ARG HH11 . 19421 1 625 . 1 1 53 53 ARG HH12 H 1 7.219 0.001 . 2 6 . . A 162 ARG HH12 . 19421 1 626 . 1 1 53 53 ARG C C 13 178.447 0.000 . 1 1 . . A 162 ARG C . 19421 1 627 . 1 1 53 53 ARG CA C 13 59.725 0.029 . 1 14 . . A 162 ARG CA . 19421 1 628 . 1 1 53 53 ARG CB C 13 28.898 0.076 . 1 10 . . A 162 ARG CB . 19421 1 629 . 1 1 53 53 ARG CG C 13 27.708 0.064 . 1 12 . . A 162 ARG CG . 19421 1 630 . 1 1 53 53 ARG CD C 13 42.492 0.039 . 1 13 . . A 162 ARG CD . 19421 1 631 . 1 1 53 53 ARG N N 15 120.833 0.018 . 1 26 . . A 162 ARG N . 19421 1 632 . 1 1 53 53 ARG NH2 N 15 69.773 0.035 . 2 9 . . A 162 ARG NH2 . 19421 1 633 . 1 1 54 54 ILE H H 1 8.009 0.005 . 1 28 . . A 163 ILE H . 19421 1 634 . 1 1 54 54 ILE HA H 1 3.282 0.005 . 1 34 . . A 163 ILE HA . 19421 1 635 . 1 1 54 54 ILE HB H 1 1.849 0.005 . 1 24 . . A 163 ILE HB . 19421 1 636 . 1 1 54 54 ILE HG12 H 1 0.417 0.005 . 1 19 . . A 163 ILE HG12 . 19421 1 637 . 1 1 54 54 ILE HG13 H 1 1.435 0.008 . 1 26 . . A 163 ILE HG13 . 19421 1 638 . 1 1 54 54 ILE HG21 H 1 0.912 0.005 . 1 43 . . A 163 ILE HG21 . 19421 1 639 . 1 1 54 54 ILE HG22 H 1 0.912 0.005 . 1 43 . . A 163 ILE HG22 . 19421 1 640 . 1 1 54 54 ILE HG23 H 1 0.912 0.005 . 1 43 . . A 163 ILE HG23 . 19421 1 641 . 1 1 54 54 ILE HD11 H 1 -0.059 0.009 . 1 38 . . A 163 ILE HD11 . 19421 1 642 . 1 1 54 54 ILE HD12 H 1 -0.059 0.009 . 1 38 . . A 163 ILE HD12 . 19421 1 643 . 1 1 54 54 ILE HD13 H 1 -0.059 0.009 . 1 38 . . A 163 ILE HD13 . 19421 1 644 . 1 1 54 54 ILE C C 13 178.936 0.000 . 1 1 . . A 163 ILE C . 19421 1 645 . 1 1 54 54 ILE CA C 13 65.831 0.061 . 1 19 . . A 163 ILE CA . 19421 1 646 . 1 1 54 54 ILE CB C 13 38.371 0.034 . 1 11 . . A 163 ILE CB . 19421 1 647 . 1 1 54 54 ILE CG1 C 13 29.690 0.039 . 1 24 . . A 163 ILE CG1 . 19421 1 648 . 1 1 54 54 ILE CG2 C 13 16.605 0.036 . 1 26 . . A 163 ILE CG2 . 19421 1 649 . 1 1 54 54 ILE CD1 C 13 14.947 0.040 . 1 22 . . A 163 ILE CD1 . 19421 1 650 . 1 1 54 54 ILE N N 15 119.478 0.068 . 1 26 . . A 163 ILE N . 19421 1 651 . 1 1 55 55 GLN H H 1 8.441 0.004 . 1 24 . . A 164 GLN H . 19421 1 652 . 1 1 55 55 GLN HA H 1 4.017 0.005 . 1 18 . . A 164 GLN HA . 19421 1 653 . 1 1 55 55 GLN HB2 H 1 2.073 0.007 . 1 13 . . A 164 GLN HB2 . 19421 1 654 . 1 1 55 55 GLN HB3 H 1 2.073 0.007 . 1 13 . . A 164 GLN HB3 . 19421 1 655 . 1 1 55 55 GLN HG2 H 1 2.313 0.008 . 2 13 . . A 164 GLN HG2 . 19421 1 656 . 1 1 55 55 GLN HG3 H 1 2.448 0.007 . 2 14 . . A 164 GLN HG3 . 19421 1 657 . 1 1 55 55 GLN HE21 H 1 7.641 0.003 . 2 9 . . A 164 GLN HE21 . 19421 1 658 . 1 1 55 55 GLN HE22 H 1 6.660 0.005 . 2 9 . . A 164 GLN HE22 . 19421 1 659 . 1 1 55 55 GLN C C 13 178.019 0.000 . 1 1 . . A 164 GLN C . 19421 1 660 . 1 1 55 55 GLN CA C 13 58.242 0.090 . 1 12 . . A 164 GLN CA . 19421 1 661 . 1 1 55 55 GLN CB C 13 28.576 0.054 . 1 6 . . A 164 GLN CB . 19421 1 662 . 1 1 55 55 GLN CG C 13 33.684 0.069 . 1 13 . . A 164 GLN CG . 19421 1 663 . 1 1 55 55 GLN N N 15 122.219 0.051 . 1 21 . . A 164 GLN N . 19421 1 664 . 1 1 55 55 GLN NE2 N 15 112.135 0.027 . 1 12 . . A 164 GLN NE2 . 19421 1 665 . 1 1 56 56 ASP H H 1 8.843 0.004 . 1 31 . . A 165 ASP H . 19421 1 666 . 1 1 56 56 ASP HA H 1 4.373 0.006 . 1 14 . . A 165 ASP HA . 19421 1 667 . 1 1 56 56 ASP HB2 H 1 2.987 0.006 . 1 17 . . A 165 ASP HB2 . 19421 1 668 . 1 1 56 56 ASP HB3 H 1 2.651 0.007 . 1 14 . . A 165 ASP HB3 . 19421 1 669 . 1 1 56 56 ASP C C 13 180.142 0.000 . 1 1 . . A 165 ASP C . 19421 1 670 . 1 1 56 56 ASP CA C 13 57.720 0.110 . 1 13 . . A 165 ASP CA . 19421 1 671 . 1 1 56 56 ASP CB C 13 39.564 0.076 . 1 12 . . A 165 ASP CB . 19421 1 672 . 1 1 56 56 ASP N N 15 121.480 0.046 . 1 27 . . A 165 ASP N . 19421 1 673 . 1 1 57 57 GLU H H 1 8.482 0.004 . 1 27 . . A 166 GLU H . 19421 1 674 . 1 1 57 57 GLU HA H 1 3.962 0.005 . 1 13 . . A 166 GLU HA . 19421 1 675 . 1 1 57 57 GLU HB2 H 1 1.939 0.006 . 2 12 . . A 166 GLU HB2 . 19421 1 676 . 1 1 57 57 GLU HB3 H 1 2.100 0.007 . 2 9 . . A 166 GLU HB3 . 19421 1 677 . 1 1 57 57 GLU HG2 H 1 2.171 0.012 . 2 16 . . A 166 GLU HG2 . 19421 1 678 . 1 1 57 57 GLU HG3 H 1 2.635 0.005 . 2 17 . . A 166 GLU HG3 . 19421 1 679 . 1 1 57 57 GLU C C 13 180.021 0.000 . 1 1 . . A 166 GLU C . 19421 1 680 . 1 1 57 57 GLU CA C 13 59.354 0.061 . 1 11 . . A 166 GLU CA . 19421 1 681 . 1 1 57 57 GLU CB C 13 29.524 0.125 . 1 11 . . A 166 GLU CB . 19421 1 682 . 1 1 57 57 GLU CG C 13 36.326 0.058 . 1 18 . . A 166 GLU CG . 19421 1 683 . 1 1 57 57 GLU N N 15 120.939 0.045 . 1 24 . . A 166 GLU N . 19421 1 684 . 1 1 58 58 ALA H H 1 8.043 0.004 . 1 32 . . A 167 ALA H . 19421 1 685 . 1 1 58 58 ALA HA H 1 4.206 0.008 . 1 11 . . A 167 ALA HA . 19421 1 686 . 1 1 58 58 ALA HB1 H 1 1.548 0.006 . 1 24 . . A 167 ALA HB1 . 19421 1 687 . 1 1 58 58 ALA HB2 H 1 1.548 0.006 . 1 24 . . A 167 ALA HB2 . 19421 1 688 . 1 1 58 58 ALA HB3 H 1 1.548 0.006 . 1 24 . . A 167 ALA HB3 . 19421 1 689 . 1 1 58 58 ALA C C 13 180.762 0.000 . 1 1 . . A 167 ALA C . 19421 1 690 . 1 1 58 58 ALA CA C 13 55.303 0.062 . 1 8 . . A 167 ALA CA . 19421 1 691 . 1 1 58 58 ALA CB C 13 17.851 0.103 . 1 9 . . A 167 ALA CB . 19421 1 692 . 1 1 58 58 ALA N N 15 123.816 0.032 . 1 27 . . A 167 ALA N . 19421 1 693 . 1 1 59 59 ASP H H 1 8.937 0.007 . 1 21 . . A 168 ASP H . 19421 1 694 . 1 1 59 59 ASP HA H 1 4.409 0.006 . 1 19 . . A 168 ASP HA . 19421 1 695 . 1 1 59 59 ASP HB2 H 1 2.718 0.006 . 2 13 . . A 168 ASP HB2 . 19421 1 696 . 1 1 59 59 ASP HB3 H 1 2.915 0.004 . 2 12 . . A 168 ASP HB3 . 19421 1 697 . 1 1 59 59 ASP C C 13 178.772 0.000 . 1 1 . . A 168 ASP C . 19421 1 698 . 1 1 59 59 ASP CA C 13 57.423 0.076 . 1 14 . . A 168 ASP CA . 19421 1 699 . 1 1 59 59 ASP CB C 13 40.268 0.067 . 1 14 . . A 168 ASP CB . 19421 1 700 . 1 1 59 59 ASP N N 15 120.367 0.036 . 1 17 . . A 168 ASP N . 19421 1 701 . 1 1 60 60 GLU H H 1 8.131 0.008 . 1 26 . . A 169 GLU H . 19421 1 702 . 1 1 60 60 GLU HA H 1 4.109 0.004 . 1 11 . . A 169 GLU HA . 19421 1 703 . 1 1 60 60 GLU HB2 H 1 2.093 0.010 . 1 4 . . A 169 GLU HB2 . 19421 1 704 . 1 1 60 60 GLU HB3 H 1 2.093 0.010 . 1 4 . . A 169 GLU HB3 . 19421 1 705 . 1 1 60 60 GLU HG2 H 1 2.294 0.010 . 1 19 . . A 169 GLU HG2 . 19421 1 706 . 1 1 60 60 GLU HG3 H 1 2.294 0.010 . 1 19 . . A 169 GLU HG3 . 19421 1 707 . 1 1 60 60 GLU C C 13 178.804 0.000 . 1 1 . . A 169 GLU C . 19421 1 708 . 1 1 60 60 GLU CA C 13 59.319 0.076 . 1 12 . . A 169 GLU CA . 19421 1 709 . 1 1 60 60 GLU CB C 13 28.912 0.040 . 1 4 . . A 169 GLU CB . 19421 1 710 . 1 1 60 60 GLU CG C 13 35.809 0.086 . 1 7 . . A 169 GLU CG . 19421 1 711 . 1 1 60 60 GLU N N 15 121.207 0.036 . 1 23 . . A 169 GLU N . 19421 1 712 . 1 1 61 61 LEU H H 1 7.716 0.003 . 1 31 . . A 170 LEU H . 19421 1 713 . 1 1 61 61 LEU HA H 1 4.108 0.004 . 1 17 . . A 170 LEU HA . 19421 1 714 . 1 1 61 61 LEU HB2 H 1 1.809 0.004 . 2 23 . . A 170 LEU HB2 . 19421 1 715 . 1 1 61 61 LEU HB3 H 1 2.093 0.004 . 2 19 . . A 170 LEU HB3 . 19421 1 716 . 1 1 61 61 LEU HG H 1 1.899 0.004 . 1 27 . . A 170 LEU HG . 19421 1 717 . 1 1 61 61 LEU HD11 H 1 1.060 0.007 . 2 14 . . A 170 LEU HD11 . 19421 1 718 . 1 1 61 61 LEU HD12 H 1 1.060 0.007 . 2 14 . . A 170 LEU HD12 . 19421 1 719 . 1 1 61 61 LEU HD13 H 1 1.060 0.007 . 2 14 . . A 170 LEU HD13 . 19421 1 720 . 1 1 61 61 LEU HD21 H 1 1.061 0.005 . 2 27 . . A 170 LEU HD21 . 19421 1 721 . 1 1 61 61 LEU HD22 H 1 1.061 0.005 . 2 27 . . A 170 LEU HD22 . 19421 1 722 . 1 1 61 61 LEU HD23 H 1 1.061 0.005 . 2 27 . . A 170 LEU HD23 . 19421 1 723 . 1 1 61 61 LEU C C 13 179.005 0.000 . 1 1 . . A 170 LEU C . 19421 1 724 . 1 1 61 61 LEU CA C 13 58.216 0.070 . 1 12 . . A 170 LEU CA . 19421 1 725 . 1 1 61 61 LEU CB C 13 41.823 0.046 . 1 21 . . A 170 LEU CB . 19421 1 726 . 1 1 61 61 LEU CG C 13 27.661 0.042 . 1 9 . . A 170 LEU CG . 19421 1 727 . 1 1 61 61 LEU CD1 C 13 25.740 0.062 . 2 8 . . A 170 LEU CD1 . 19421 1 728 . 1 1 61 61 LEU CD2 C 13 25.316 0.067 . 2 25 . . A 170 LEU CD2 . 19421 1 729 . 1 1 61 61 LEU N N 15 120.798 0.014 . 1 27 . . A 170 LEU N . 19421 1 730 . 1 1 62 62 THR H H 1 8.787 0.008 . 1 30 . . A 171 THR H . 19421 1 731 . 1 1 62 62 THR HA H 1 4.033 0.003 . 1 25 . . A 171 THR HA . 19421 1 732 . 1 1 62 62 THR HB H 1 4.476 0.007 . 1 23 . . A 171 THR HB . 19421 1 733 . 1 1 62 62 THR HG21 H 1 1.205 0.004 . 1 35 . . A 171 THR HG21 . 19421 1 734 . 1 1 62 62 THR HG22 H 1 1.205 0.004 . 1 35 . . A 171 THR HG22 . 19421 1 735 . 1 1 62 62 THR HG23 H 1 1.205 0.004 . 1 35 . . A 171 THR HG23 . 19421 1 736 . 1 1 62 62 THR C C 13 175.722 0.000 . 1 1 . . A 171 THR C . 19421 1 737 . 1 1 62 62 THR CA C 13 68.211 0.097 . 1 13 . . A 171 THR CA . 19421 1 738 . 1 1 62 62 THR CB C 13 68.433 0.083 . 1 11 . . A 171 THR CB . 19421 1 739 . 1 1 62 62 THR CG2 C 13 22.477 0.040 . 1 19 . . A 171 THR CG2 . 19421 1 740 . 1 1 62 62 THR N N 15 118.410 0.047 . 1 26 . . A 171 THR N . 19421 1 741 . 1 1 63 63 ARG H H 1 8.174 0.005 . 1 31 . . A 172 ARG H . 19421 1 742 . 1 1 63 63 ARG HA H 1 3.889 0.004 . 1 30 . . A 172 ARG HA . 19421 1 743 . 1 1 63 63 ARG HB2 H 1 2.049 0.006 . 1 16 . . A 172 ARG HB2 . 19421 1 744 . 1 1 63 63 ARG HB3 H 1 1.879 0.004 . 1 11 . . A 172 ARG HB3 . 19421 1 745 . 1 1 63 63 ARG HG2 H 1 1.577 0.006 . 2 21 . . A 172 ARG HG2 . 19421 1 746 . 1 1 63 63 ARG HG3 H 1 1.889 0.008 . 2 14 . . A 172 ARG HG3 . 19421 1 747 . 1 1 63 63 ARG HD2 H 1 3.176 0.003 . 2 15 . . A 172 ARG HD2 . 19421 1 748 . 1 1 63 63 ARG HD3 H 1 3.268 0.004 . 2 15 . . A 172 ARG HD3 . 19421 1 749 . 1 1 63 63 ARG HE H 1 7.538 0.001 . 1 8 . . A 172 ARG HE . 19421 1 750 . 1 1 63 63 ARG C C 13 179.615 0.000 . 1 1 . . A 172 ARG C . 19421 1 751 . 1 1 63 63 ARG CA C 13 60.412 0.046 . 1 17 . . A 172 ARG CA . 19421 1 752 . 1 1 63 63 ARG CB C 13 30.117 0.052 . 1 18 . . A 172 ARG CB . 19421 1 753 . 1 1 63 63 ARG CG C 13 28.388 0.065 . 1 20 . . A 172 ARG CG . 19421 1 754 . 1 1 63 63 ARG CD C 13 43.376 0.076 . 1 10 . . A 172 ARG CD . 19421 1 755 . 1 1 63 63 ARG N N 15 118.962 0.072 . 1 28 . . A 172 ARG N . 19421 1 756 . 1 1 63 63 ARG NE N 15 83.540 0.012 . 1 6 . . A 172 ARG NE . 19421 1 757 . 1 1 64 64 ARG H H 1 8.059 0.003 . 1 29 . . A 173 ARG H . 19421 1 758 . 1 1 64 64 ARG HA H 1 4.016 0.005 . 1 27 . . A 173 ARG HA . 19421 1 759 . 1 1 64 64 ARG HB2 H 1 1.884 0.008 . 2 16 . . A 173 ARG HB2 . 19421 1 760 . 1 1 64 64 ARG HB3 H 1 2.006 0.014 . 2 25 . . A 173 ARG HB3 . 19421 1 761 . 1 1 64 64 ARG HG2 H 1 1.494 0.007 . 2 26 . . A 173 ARG HG2 . 19421 1 762 . 1 1 64 64 ARG HG3 H 1 1.913 0.005 . 2 15 . . A 173 ARG HG3 . 19421 1 763 . 1 1 64 64 ARG HD2 H 1 2.952 0.005 . 2 32 . . A 173 ARG HD2 . 19421 1 764 . 1 1 64 64 ARG HD3 H 1 3.256 0.005 . 2 30 . . A 173 ARG HD3 . 19421 1 765 . 1 1 64 64 ARG HE H 1 7.385 0.001 . 1 11 . . A 173 ARG HE . 19421 1 766 . 1 1 64 64 ARG C C 13 175.625 0.000 . 1 1 . . A 173 ARG C . 19421 1 767 . 1 1 64 64 ARG CA C 13 59.615 0.091 . 1 16 . . A 173 ARG CA . 19421 1 768 . 1 1 64 64 ARG CB C 13 30.725 0.051 . 1 20 . . A 173 ARG CB . 19421 1 769 . 1 1 64 64 ARG CG C 13 26.392 0.034 . 1 25 . . A 173 ARG CG . 19421 1 770 . 1 1 64 64 ARG CD C 13 44.526 0.030 . 1 28 . . A 173 ARG CD . 19421 1 771 . 1 1 64 64 ARG N N 15 120.525 0.023 . 1 25 . . A 173 ARG N . 19421 1 772 . 1 1 64 64 ARG NE N 15 81.969 0.013 . 1 9 . . A 173 ARG NE . 19421 1 773 . 1 1 65 65 PHE H H 1 8.605 0.005 . 1 36 . . A 174 PHE H . 19421 1 774 . 1 1 65 65 PHE HA H 1 4.304 0.006 . 1 35 . . A 174 PHE HA . 19421 1 775 . 1 1 65 65 PHE HB2 H 1 3.182 0.003 . 1 16 . . A 174 PHE HB2 . 19421 1 776 . 1 1 65 65 PHE HB3 H 1 3.001 0.011 . 1 19 . . A 174 PHE HB3 . 19421 1 777 . 1 1 65 65 PHE HD1 H 1 7.437 0.003 . 3 21 . . A 174 PHE HD1 . 19421 1 778 . 1 1 65 65 PHE HD2 H 1 7.437 0.003 . 3 21 . . A 174 PHE HD2 . 19421 1 779 . 1 1 65 65 PHE HE1 H 1 7.153 0.003 . 3 28 . . A 174 PHE HE1 . 19421 1 780 . 1 1 65 65 PHE HE2 H 1 7.153 0.003 . 3 28 . . A 174 PHE HE2 . 19421 1 781 . 1 1 65 65 PHE HZ H 1 6.779 0.005 . 1 24 . . A 174 PHE HZ . 19421 1 782 . 1 1 65 65 PHE C C 13 178.136 0.000 . 1 1 . . A 174 PHE C . 19421 1 783 . 1 1 65 65 PHE CA C 13 63.652 0.041 . 1 24 . . A 174 PHE CA . 19421 1 784 . 1 1 65 65 PHE CB C 13 40.569 0.033 . 1 15 . . A 174 PHE CB . 19421 1 785 . 1 1 65 65 PHE CD1 C 13 131.960 0.041 . 3 5 . . A 174 PHE CD1 . 19421 1 786 . 1 1 65 65 PHE CD2 C 13 131.960 0.041 . 3 5 . . A 174 PHE CD2 . 19421 1 787 . 1 1 65 65 PHE CE1 C 13 130.788 0.029 . 3 12 . . A 174 PHE CE1 . 19421 1 788 . 1 1 65 65 PHE CE2 C 13 130.788 0.029 . 3 12 . . A 174 PHE CE2 . 19421 1 789 . 1 1 65 65 PHE CZ C 13 128.386 0.055 . 1 10 . . A 174 PHE CZ . 19421 1 790 . 1 1 65 65 PHE N N 15 118.413 0.017 . 1 29 . . A 174 PHE N . 19421 1 791 . 1 1 66 66 VAL H H 1 8.801 0.002 . 1 32 . . A 175 VAL H . 19421 1 792 . 1 1 66 66 VAL HA H 1 3.390 0.005 . 1 37 . . A 175 VAL HA . 19421 1 793 . 1 1 66 66 VAL HB H 1 2.082 0.004 . 1 21 . . A 175 VAL HB . 19421 1 794 . 1 1 66 66 VAL HG11 H 1 0.914 0.006 . 2 40 . . A 175 VAL HG11 . 19421 1 795 . 1 1 66 66 VAL HG12 H 1 0.914 0.006 . 2 40 . . A 175 VAL HG12 . 19421 1 796 . 1 1 66 66 VAL HG13 H 1 0.914 0.006 . 2 40 . . A 175 VAL HG13 . 19421 1 797 . 1 1 66 66 VAL HG21 H 1 1.043 0.004 . 2 46 . . A 175 VAL HG21 . 19421 1 798 . 1 1 66 66 VAL HG22 H 1 1.043 0.004 . 2 46 . . A 175 VAL HG22 . 19421 1 799 . 1 1 66 66 VAL HG23 H 1 1.043 0.004 . 2 46 . . A 175 VAL HG23 . 19421 1 800 . 1 1 66 66 VAL C C 13 177.122 0.000 . 1 1 . . A 175 VAL C . 19421 1 801 . 1 1 66 66 VAL CA C 13 67.391 0.039 . 1 20 . . A 175 VAL CA . 19421 1 802 . 1 1 66 66 VAL CB C 13 31.778 0.068 . 1 9 . . A 175 VAL CB . 19421 1 803 . 1 1 66 66 VAL CG1 C 13 21.661 0.051 . 1 15 . . A 175 VAL CG1 . 19421 1 804 . 1 1 66 66 VAL CG2 C 13 24.376 0.047 . 1 22 . . A 175 VAL CG2 . 19421 1 805 . 1 1 66 66 VAL N N 15 118.869 0.010 . 1 28 . . A 175 VAL N . 19421 1 806 . 1 1 67 67 ALA H H 1 8.039 0.008 . 1 40 . . A 176 ALA H . 19421 1 807 . 1 1 67 67 ALA HA H 1 4.170 0.003 . 1 20 . . A 176 ALA HA . 19421 1 808 . 1 1 67 67 ALA HB1 H 1 1.475 0.008 . 1 28 . . A 176 ALA HB1 . 19421 1 809 . 1 1 67 67 ALA HB2 H 1 1.475 0.008 . 1 28 . . A 176 ALA HB2 . 19421 1 810 . 1 1 67 67 ALA HB3 H 1 1.475 0.008 . 1 28 . . A 176 ALA HB3 . 19421 1 811 . 1 1 67 67 ALA C C 13 181.667 0.000 . 1 1 . . A 176 ALA C . 19421 1 812 . 1 1 67 67 ALA CA C 13 55.159 0.034 . 1 13 . . A 176 ALA CA . 19421 1 813 . 1 1 67 67 ALA CB C 13 17.793 0.031 . 1 14 . . A 176 ALA CB . 19421 1 814 . 1 1 67 67 ALA N N 15 120.263 0.034 . 1 34 . . A 176 ALA N . 19421 1 815 . 1 1 68 68 LEU H H 1 7.651 0.007 . 1 35 . . A 177 LEU H . 19421 1 816 . 1 1 68 68 LEU HA H 1 3.944 0.003 . 1 29 . . A 177 LEU HA . 19421 1 817 . 1 1 68 68 LEU HB2 H 1 2.242 0.004 . 1 27 . . A 177 LEU HB2 . 19421 1 818 . 1 1 68 68 LEU HB3 H 1 1.801 0.006 . 1 20 . . A 177 LEU HB3 . 19421 1 819 . 1 1 68 68 LEU HG H 1 1.710 0.006 . 1 24 . . A 177 LEU HG . 19421 1 820 . 1 1 68 68 LEU HD11 H 1 0.768 0.005 . 2 48 . . A 177 LEU HD11 . 19421 1 821 . 1 1 68 68 LEU HD12 H 1 0.768 0.005 . 2 48 . . A 177 LEU HD12 . 19421 1 822 . 1 1 68 68 LEU HD13 H 1 0.768 0.005 . 2 48 . . A 177 LEU HD13 . 19421 1 823 . 1 1 68 68 LEU HD21 H 1 0.639 0.006 . 2 45 . . A 177 LEU HD21 . 19421 1 824 . 1 1 68 68 LEU HD22 H 1 0.639 0.006 . 2 45 . . A 177 LEU HD22 . 19421 1 825 . 1 1 68 68 LEU HD23 H 1 0.639 0.006 . 2 45 . . A 177 LEU HD23 . 19421 1 826 . 1 1 68 68 LEU C C 13 178.692 0.000 . 1 1 . . A 177 LEU C . 19421 1 827 . 1 1 68 68 LEU CA C 13 58.702 0.052 . 1 18 . . A 177 LEU CA . 19421 1 828 . 1 1 68 68 LEU CB C 13 41.555 0.046 . 1 29 . . A 177 LEU CB . 19421 1 829 . 1 1 68 68 LEU CG C 13 26.752 0.077 . 1 13 . . A 177 LEU CG . 19421 1 830 . 1 1 68 68 LEU CD1 C 13 23.520 0.024 . 2 18 . . A 177 LEU CD1 . 19421 1 831 . 1 1 68 68 LEU CD2 C 13 26.022 0.039 . 2 23 . . A 177 LEU CD2 . 19421 1 832 . 1 1 68 68 LEU N N 15 121.378 0.024 . 1 31 . . A 177 LEU N . 19421 1 833 . 1 1 69 69 MET H H 1 7.956 0.003 . 1 37 . . A 178 MET H . 19421 1 834 . 1 1 69 69 MET HA H 1 3.560 0.002 . 1 30 . . A 178 MET HA . 19421 1 835 . 1 1 69 69 MET HB2 H 1 1.786 0.005 . 2 19 . . A 178 MET HB2 . 19421 1 836 . 1 1 69 69 MET HB3 H 1 1.870 0.008 . 2 17 . . A 178 MET HB3 . 19421 1 837 . 1 1 69 69 MET HG2 H 1 1.010 0.005 . 2 24 . . A 178 MET HG2 . 19421 1 838 . 1 1 69 69 MET HG3 H 1 1.912 0.008 . 2 13 . . A 178 MET HG3 . 19421 1 839 . 1 1 69 69 MET HE1 H 1 1.725 0.005 . 1 30 . . A 178 MET HE1 . 19421 1 840 . 1 1 69 69 MET HE2 H 1 1.725 0.005 . 1 30 . . A 178 MET HE2 . 19421 1 841 . 1 1 69 69 MET HE3 H 1 1.725 0.005 . 1 30 . . A 178 MET HE3 . 19421 1 842 . 1 1 69 69 MET C C 13 181.525 0.000 . 1 1 . . A 178 MET C . 19421 1 843 . 1 1 69 69 MET CA C 13 59.768 0.025 . 1 16 . . A 178 MET CA . 19421 1 844 . 1 1 69 69 MET CB C 13 33.574 0.069 . 1 23 . . A 178 MET CB . 19421 1 845 . 1 1 69 69 MET CG C 13 30.570 0.052 . 1 19 . . A 178 MET CG . 19421 1 846 . 1 1 69 69 MET CE C 13 15.733 0.019 . 1 17 . . A 178 MET CE . 19421 1 847 . 1 1 69 69 MET N N 15 118.605 0.017 . 1 33 . . A 178 MET N . 19421 1 848 . 1 1 70 70 ASP H H 1 9.035 0.005 . 1 33 . . A 179 ASP H . 19421 1 849 . 1 1 70 70 ASP HA H 1 4.373 0.002 . 1 15 . . A 179 ASP HA . 19421 1 850 . 1 1 70 70 ASP HB2 H 1 2.596 0.012 . 2 11 . . A 179 ASP HB2 . 19421 1 851 . 1 1 70 70 ASP HB3 H 1 2.687 0.008 . 2 16 . . A 179 ASP HB3 . 19421 1 852 . 1 1 70 70 ASP C C 13 177.757 0.000 . 1 1 . . A 179 ASP C . 19421 1 853 . 1 1 70 70 ASP CA C 13 57.006 0.038 . 1 14 . . A 179 ASP CA . 19421 1 854 . 1 1 70 70 ASP CB C 13 39.984 0.058 . 1 11 . . A 179 ASP CB . 19421 1 855 . 1 1 70 70 ASP N N 15 121.234 0.017 . 1 28 . . A 179 ASP N . 19421 1 856 . 1 1 71 71 ALA H H 1 7.683 0.004 . 1 30 . . A 180 ALA H . 19421 1 857 . 1 1 71 71 ALA HA H 1 4.365 0.004 . 1 14 . . A 180 ALA HA . 19421 1 858 . 1 1 71 71 ALA HB1 H 1 1.592 0.004 . 1 29 . . A 180 ALA HB1 . 19421 1 859 . 1 1 71 71 ALA HB2 H 1 1.592 0.004 . 1 29 . . A 180 ALA HB2 . 19421 1 860 . 1 1 71 71 ALA HB3 H 1 1.592 0.004 . 1 29 . . A 180 ALA HB3 . 19421 1 861 . 1 1 71 71 ALA C C 13 177.950 0.000 . 1 1 . . A 180 ALA C . 19421 1 862 . 1 1 71 71 ALA CA C 13 52.348 0.048 . 1 14 . . A 180 ALA CA . 19421 1 863 . 1 1 71 71 ALA CB C 13 19.179 0.027 . 1 16 . . A 180 ALA CB . 19421 1 864 . 1 1 71 71 ALA N N 15 120.158 0.014 . 1 26 . . A 180 ALA N . 19421 1 865 . 1 1 72 72 GLY H H 1 7.927 0.004 . 1 26 . . A 181 GLY H . 19421 1 866 . 1 1 72 72 GLY HA2 H 1 3.791 0.006 . 2 12 . . A 181 GLY HA2 . 19421 1 867 . 1 1 72 72 GLY HA3 H 1 4.097 0.006 . 2 8 . . A 181 GLY HA3 . 19421 1 868 . 1 1 72 72 GLY C C 13 175.669 0.000 . 1 1 . . A 181 GLY C . 19421 1 869 . 1 1 72 72 GLY CA C 13 45.541 0.046 . 1 14 . . A 181 GLY CA . 19421 1 870 . 1 1 72 72 GLY N N 15 107.101 0.015 . 1 24 . . A 181 GLY N . 19421 1 871 . 1 1 73 73 GLU H H 1 7.912 0.003 . 1 23 . . A 182 GLU H . 19421 1 872 . 1 1 73 73 GLU HA H 1 4.701 0.005 . 1 27 . . A 182 GLU HA . 19421 1 873 . 1 1 73 73 GLU HB2 H 1 1.813 0.004 . 1 15 . . A 182 GLU HB2 . 19421 1 874 . 1 1 73 73 GLU HB3 H 1 2.161 0.007 . 1 10 . . A 182 GLU HB3 . 19421 1 875 . 1 1 73 73 GLU HG2 H 1 2.174 0.008 . 2 16 . . A 182 GLU HG2 . 19421 1 876 . 1 1 73 73 GLU HG3 H 1 2.396 0.007 . 2 21 . . A 182 GLU HG3 . 19421 1 877 . 1 1 73 73 GLU CA C 13 54.247 0.038 . 1 11 . . A 182 GLU CA . 19421 1 878 . 1 1 73 73 GLU CB C 13 28.670 0.122 . 1 14 . . A 182 GLU CB . 19421 1 879 . 1 1 73 73 GLU CG C 13 35.229 0.039 . 1 15 . . A 182 GLU CG . 19421 1 880 . 1 1 73 73 GLU N N 15 120.004 0.037 . 1 22 . . A 182 GLU N . 19421 1 881 . 1 1 74 74 PRO HA H 1 4.728 0.006 . 1 31 . . A 183 PRO HA . 19421 1 882 . 1 1 74 74 PRO HB2 H 1 2.243 0.005 . 2 21 . . A 183 PRO HB2 . 19421 1 883 . 1 1 74 74 PRO HB3 H 1 2.455 0.005 . 2 29 . . A 183 PRO HB3 . 19421 1 884 . 1 1 74 74 PRO HG2 H 1 2.106 0.007 . 2 15 . . A 183 PRO HG2 . 19421 1 885 . 1 1 74 74 PRO HG3 H 1 2.159 0.004 . 2 10 . . A 183 PRO HG3 . 19421 1 886 . 1 1 74 74 PRO HD2 H 1 3.928 0.009 . 2 27 . . A 183 PRO HD2 . 19421 1 887 . 1 1 74 74 PRO HD3 H 1 4.091 0.008 . 2 18 . . A 183 PRO HD3 . 19421 1 888 . 1 1 74 74 PRO C C 13 177.189 0.000 . 1 1 . . A 183 PRO C . 19421 1 889 . 1 1 74 74 PRO CA C 13 62.636 0.048 . 1 20 . . A 183 PRO CA . 19421 1 890 . 1 1 74 74 PRO CB C 13 33.034 0.028 . 1 25 . . A 183 PRO CB . 19421 1 891 . 1 1 74 74 PRO CG C 13 27.671 0.066 . 1 9 . . A 183 PRO CG . 19421 1 892 . 1 1 74 74 PRO CD C 13 50.890 0.064 . 1 26 . . A 183 PRO CD . 19421 1 893 . 1 1 75 75 ALA H H 1 9.112 0.010 . 1 29 . . A 184 ALA H . 19421 1 894 . 1 1 75 75 ALA HA H 1 3.396 0.004 . 1 25 . . A 184 ALA HA . 19421 1 895 . 1 1 75 75 ALA HB1 H 1 0.892 0.003 . 1 36 . . A 184 ALA HB1 . 19421 1 896 . 1 1 75 75 ALA HB2 H 1 0.892 0.003 . 1 36 . . A 184 ALA HB2 . 19421 1 897 . 1 1 75 75 ALA HB3 H 1 0.892 0.003 . 1 36 . . A 184 ALA HB3 . 19421 1 898 . 1 1 75 75 ALA C C 13 173.398 0.000 . 1 1 . . A 184 ALA C . 19421 1 899 . 1 1 75 75 ALA CA C 13 54.261 0.036 . 1 22 . . A 184 ALA CA . 19421 1 900 . 1 1 75 75 ALA CB C 13 19.285 0.030 . 1 17 . . A 184 ALA CB . 19421 1 901 . 1 1 75 75 ALA N N 15 125.010 0.021 . 1 27 . . A 184 ALA N . 19421 1 902 . 1 1 76 76 ASP H H 1 7.375 0.002 . 1 31 . . A 185 ASP H . 19421 1 903 . 1 1 76 76 ASP HA H 1 4.485 0.006 . 1 26 . . A 185 ASP HA . 19421 1 904 . 1 1 76 76 ASP HB2 H 1 2.257 0.004 . 2 12 . . A 185 ASP HB2 . 19421 1 905 . 1 1 76 76 ASP HB3 H 1 2.993 0.005 . 2 12 . . A 185 ASP HB3 . 19421 1 906 . 1 1 76 76 ASP C C 13 176.800 0.000 . 1 1 . . A 185 ASP C . 19421 1 907 . 1 1 76 76 ASP CA C 13 51.008 0.056 . 1 15 . . A 185 ASP CA . 19421 1 908 . 1 1 76 76 ASP CB C 13 39.468 0.052 . 1 16 . . A 185 ASP CB . 19421 1 909 . 1 1 76 76 ASP N N 15 106.988 0.014 . 1 28 . . A 185 ASP N . 19421 1 910 . 1 1 77 77 SER H H 1 7.696 0.005 . 1 29 . . A 186 SER H . 19421 1 911 . 1 1 77 77 SER HA H 1 4.349 0.005 . 1 16 . . A 186 SER HA . 19421 1 912 . 1 1 77 77 SER HB2 H 1 4.106 0.003 . 2 17 . . A 186 SER HB2 . 19421 1 913 . 1 1 77 77 SER HB3 H 1 4.330 0.008 . 2 18 . . A 186 SER HB3 . 19421 1 914 . 1 1 77 77 SER C C 13 174.737 0.000 . 1 1 . . A 186 SER C . 19421 1 915 . 1 1 77 77 SER CA C 13 57.828 0.056 . 1 17 . . A 186 SER CA . 19421 1 916 . 1 1 77 77 SER CB C 13 65.878 0.069 . 1 14 . . A 186 SER CB . 19421 1 917 . 1 1 77 77 SER N N 15 113.365 0.011 . 1 25 . . A 186 SER N . 19421 1 918 . 1 1 78 78 GLU H H 1 9.078 0.007 . 1 23 . . A 187 GLU H . 19421 1 919 . 1 1 78 78 GLU HA H 1 3.703 0.004 . 1 27 . . A 187 GLU HA . 19421 1 920 . 1 1 78 78 GLU HB2 H 1 1.996 0.010 . 1 19 . . A 187 GLU HB2 . 19421 1 921 . 1 1 78 78 GLU HB3 H 1 1.996 0.010 . 1 19 . . A 187 GLU HB3 . 19421 1 922 . 1 1 78 78 GLU HG2 H 1 2.263 0.009 . 1 15 . . A 187 GLU HG2 . 19421 1 923 . 1 1 78 78 GLU HG3 H 1 2.263 0.009 . 1 15 . . A 187 GLU HG3 . 19421 1 924 . 1 1 78 78 GLU C C 13 178.232 0.000 . 1 1 . . A 187 GLU C . 19421 1 925 . 1 1 78 78 GLU CA C 13 60.728 0.052 . 1 18 . . A 187 GLU CA . 19421 1 926 . 1 1 78 78 GLU CB C 13 29.327 0.050 . 1 9 . . A 187 GLU CB . 19421 1 927 . 1 1 78 78 GLU CG C 13 36.326 0.057 . 1 9 . . A 187 GLU CG . 19421 1 928 . 1 1 78 78 GLU N N 15 121.843 0.011 . 1 19 . . A 187 GLU N . 19421 1 929 . 1 1 79 79 GLY H H 1 8.692 0.008 . 1 28 . . A 188 GLY H . 19421 1 930 . 1 1 79 79 GLY HA2 H 1 3.686 0.005 . 2 16 . . A 188 GLY HA2 . 19421 1 931 . 1 1 79 79 GLY HA3 H 1 3.804 0.005 . 2 23 . . A 188 GLY HA3 . 19421 1 932 . 1 1 79 79 GLY C C 13 176.869 0.000 . 1 1 . . A 188 GLY C . 19421 1 933 . 1 1 79 79 GLY CA C 13 47.233 0.045 . 1 22 . . A 188 GLY CA . 19421 1 934 . 1 1 79 79 GLY N N 15 103.283 0.012 . 1 24 . . A 188 GLY N . 19421 1 935 . 1 1 80 80 ALA H H 1 7.713 0.002 . 1 32 . . A 189 ALA H . 19421 1 936 . 1 1 80 80 ALA HA H 1 4.047 0.006 . 1 18 . . A 189 ALA HA . 19421 1 937 . 1 1 80 80 ALA HB1 H 1 1.541 0.006 . 1 38 . . A 189 ALA HB1 . 19421 1 938 . 1 1 80 80 ALA HB2 H 1 1.541 0.006 . 1 38 . . A 189 ALA HB2 . 19421 1 939 . 1 1 80 80 ALA HB3 H 1 1.541 0.006 . 1 38 . . A 189 ALA HB3 . 19421 1 940 . 1 1 80 80 ALA C C 13 179.581 0.000 . 1 1 . . A 189 ALA C . 19421 1 941 . 1 1 80 80 ALA CA C 13 55.451 0.051 . 1 13 . . A 189 ALA CA . 19421 1 942 . 1 1 80 80 ALA CB C 13 18.294 0.079 . 1 18 . . A 189 ALA CB . 19421 1 943 . 1 1 80 80 ALA N N 15 125.657 0.009 . 1 28 . . A 189 ALA N . 19421 1 944 . 1 1 81 81 MET H H 1 8.583 0.004 . 1 35 . . A 190 MET H . 19421 1 945 . 1 1 81 81 MET HA H 1 4.087 0.008 . 1 25 . . A 190 MET HA . 19421 1 946 . 1 1 81 81 MET HB2 H 1 2.299 0.006 . 1 17 . . A 190 MET HB2 . 19421 1 947 . 1 1 81 81 MET HB3 H 1 1.883 0.006 . 1 15 . . A 190 MET HB3 . 19421 1 948 . 1 1 81 81 MET HG2 H 1 2.121 0.005 . 2 26 . . A 190 MET HG2 . 19421 1 949 . 1 1 81 81 MET HG3 H 1 3.019 0.009 . 2 23 . . A 190 MET HG3 . 19421 1 950 . 1 1 81 81 MET HE1 H 1 1.866 0.004 . 1 30 . . A 190 MET HE1 . 19421 1 951 . 1 1 81 81 MET HE2 H 1 1.866 0.004 . 1 30 . . A 190 MET HE2 . 19421 1 952 . 1 1 81 81 MET HE3 H 1 1.866 0.004 . 1 30 . . A 190 MET HE3 . 19421 1 953 . 1 1 81 81 MET C C 13 178.703 0.000 . 1 1 . . A 190 MET C . 19421 1 954 . 1 1 81 81 MET CA C 13 60.533 0.073 . 1 20 . . A 190 MET CA . 19421 1 955 . 1 1 81 81 MET CB C 13 33.787 0.054 . 1 20 . . A 190 MET CB . 19421 1 956 . 1 1 81 81 MET CG C 13 32.042 0.068 . 1 19 . . A 190 MET CG . 19421 1 957 . 1 1 81 81 MET CE C 13 15.812 0.007 . 1 14 . . A 190 MET CE . 19421 1 958 . 1 1 81 81 MET N N 15 117.427 0.020 . 1 31 . . A 190 MET N . 19421 1 959 . 1 1 82 82 ASP H H 1 8.834 0.003 . 1 36 . . A 191 ASP H . 19421 1 960 . 1 1 82 82 ASP HA H 1 4.279 0.007 . 1 24 . . A 191 ASP HA . 19421 1 961 . 1 1 82 82 ASP HB2 H 1 2.643 0.007 . 2 15 . . A 191 ASP HB2 . 19421 1 962 . 1 1 82 82 ASP HB3 H 1 2.758 0.006 . 2 19 . . A 191 ASP HB3 . 19421 1 963 . 1 1 82 82 ASP C C 13 178.510 0.000 . 1 1 . . A 191 ASP C . 19421 1 964 . 1 1 82 82 ASP CA C 13 57.263 0.051 . 1 17 . . A 191 ASP CA . 19421 1 965 . 1 1 82 82 ASP CB C 13 39.160 0.044 . 1 17 . . A 191 ASP CB . 19421 1 966 . 1 1 82 82 ASP N N 15 119.773 0.029 . 1 32 . . A 191 ASP N . 19421 1 967 . 1 1 83 83 ALA H H 1 7.540 0.009 . 1 31 . . A 192 ALA H . 19421 1 968 . 1 1 83 83 ALA HA H 1 3.910 0.004 . 1 27 . . A 192 ALA HA . 19421 1 969 . 1 1 83 83 ALA HB1 H 1 0.599 0.006 . 1 37 . . A 192 ALA HB1 . 19421 1 970 . 1 1 83 83 ALA HB2 H 1 0.599 0.006 . 1 37 . . A 192 ALA HB2 . 19421 1 971 . 1 1 83 83 ALA HB3 H 1 0.599 0.006 . 1 37 . . A 192 ALA HB3 . 19421 1 972 . 1 1 83 83 ALA C C 13 179.009 0.000 . 1 1 . . A 192 ALA C . 19421 1 973 . 1 1 83 83 ALA CA C 13 55.401 0.030 . 1 14 . . A 192 ALA CA . 19421 1 974 . 1 1 83 83 ALA CB C 13 15.776 0.022 . 1 19 . . A 192 ALA CB . 19421 1 975 . 1 1 83 83 ALA N N 15 123.732 0.024 . 1 26 . . A 192 ALA N . 19421 1 976 . 1 1 84 84 ALA H H 1 8.440 0.005 . 1 27 . . A 193 ALA H . 19421 1 977 . 1 1 84 84 ALA HA H 1 4.354 0.004 . 1 28 . . A 193 ALA HA . 19421 1 978 . 1 1 84 84 ALA HB1 H 1 1.737 0.004 . 1 39 . . A 193 ALA HB1 . 19421 1 979 . 1 1 84 84 ALA HB2 H 1 1.737 0.004 . 1 39 . . A 193 ALA HB2 . 19421 1 980 . 1 1 84 84 ALA HB3 H 1 1.737 0.004 . 1 39 . . A 193 ALA HB3 . 19421 1 981 . 1 1 84 84 ALA C C 13 179.458 0.000 . 1 1 . . A 193 ALA C . 19421 1 982 . 1 1 84 84 ALA CA C 13 55.620 0.095 . 1 18 . . A 193 ALA CA . 19421 1 983 . 1 1 84 84 ALA CB C 13 18.502 0.042 . 1 26 . . A 193 ALA CB . 19421 1 984 . 1 1 84 84 ALA N N 15 120.769 0.024 . 1 21 . . A 193 ALA N . 19421 1 985 . 1 1 85 85 GLU H H 1 8.806 0.004 . 1 31 . . A 194 GLU H . 19421 1 986 . 1 1 85 85 GLU HA H 1 4.371 0.005 . 1 28 . . A 194 GLU HA . 19421 1 987 . 1 1 85 85 GLU HB2 H 1 2.209 0.007 . 1 16 . . A 194 GLU HB2 . 19421 1 988 . 1 1 85 85 GLU HB3 H 1 2.454 0.008 . 1 21 . . A 194 GLU HB3 . 19421 1 989 . 1 1 85 85 GLU HG2 H 1 2.294 0.003 . 2 7 . . A 194 GLU HG2 . 19421 1 990 . 1 1 85 85 GLU HG3 H 1 2.676 0.006 . 2 14 . . A 194 GLU HG3 . 19421 1 991 . 1 1 85 85 GLU C C 13 178.606 0.000 . 1 1 . . A 194 GLU C . 19421 1 992 . 1 1 85 85 GLU CA C 13 58.904 0.046 . 1 19 . . A 194 GLU CA . 19421 1 993 . 1 1 85 85 GLU CB C 13 27.359 0.057 . 1 17 . . A 194 GLU CB . 19421 1 994 . 1 1 85 85 GLU CG C 13 34.416 0.062 . 1 12 . . A 194 GLU CG . 19421 1 995 . 1 1 85 85 GLU N N 15 121.975 0.017 . 1 28 . . A 194 GLU N . 19421 1 996 . 1 1 86 86 ASP H H 1 8.250 0.004 . 1 30 . . A 195 ASP H . 19421 1 997 . 1 1 86 86 ASP HA H 1 4.426 0.003 . 1 18 . . A 195 ASP HA . 19421 1 998 . 1 1 86 86 ASP HB2 H 1 2.626 0.005 . 2 13 . . A 195 ASP HB2 . 19421 1 999 . 1 1 86 86 ASP HB3 H 1 2.857 0.006 . 2 17 . . A 195 ASP HB3 . 19421 1 1000 . 1 1 86 86 ASP C C 13 179.914 0.000 . 1 1 . . A 195 ASP C . 19421 1 1001 . 1 1 86 86 ASP CA C 13 57.475 0.075 . 1 11 . . A 195 ASP CA . 19421 1 1002 . 1 1 86 86 ASP CB C 13 39.683 0.080 . 1 18 . . A 195 ASP CB . 19421 1 1003 . 1 1 86 86 ASP N N 15 121.176 0.011 . 1 25 . . A 195 ASP N . 19421 1 1004 . 1 1 87 87 HIS H H 1 8.842 0.009 . 1 27 . . A 196 HIS H . 19421 1 1005 . 1 1 87 87 HIS HA H 1 4.143 0.007 . 1 19 . . A 196 HIS HA . 19421 1 1006 . 1 1 87 87 HIS HB2 H 1 3.400 0.006 . 1 22 . . A 196 HIS HB2 . 19421 1 1007 . 1 1 87 87 HIS HB3 H 1 4.217 0.005 . 1 8 . . A 196 HIS HB3 . 19421 1 1008 . 1 1 87 87 HIS HD2 H 1 7.136 0.005 . 1 20 . . A 196 HIS HD2 . 19421 1 1009 . 1 1 87 87 HIS HE1 H 1 8.247 0.007 . 1 20 . . A 196 HIS HE1 . 19421 1 1010 . 1 1 87 87 HIS HE2 H 1 11.578 0.017 . 1 8 . . A 196 HIS HE2 . 19421 1 1011 . 1 1 87 87 HIS C C 13 177.773 0.000 . 1 1 . . A 196 HIS C . 19421 1 1012 . 1 1 87 87 HIS CA C 13 61.599 0.062 . 1 17 . . A 196 HIS CA . 19421 1 1013 . 1 1 87 87 HIS CB C 13 31.552 0.082 . 1 16 . . A 196 HIS CB . 19421 1 1014 . 1 1 87 87 HIS CD2 C 13 116.849 0.031 . 1 9 . . A 196 HIS CD2 . 19421 1 1015 . 1 1 87 87 HIS CE1 C 13 138.940 0.039 . 1 7 . . A 196 HIS CE1 . 19421 1 1016 . 1 1 87 87 HIS N N 15 124.831 0.010 . 1 25 . . A 196 HIS N . 19421 1 1017 . 1 1 87 87 HIS NE2 N 15 192.825 0.000 . 1 1 . . A 196 HIS NE2 . 19421 1 1018 . 1 1 88 88 ARG H H 1 8.325 0.006 . 1 28 . . A 197 ARG H . 19421 1 1019 . 1 1 88 88 ARG HA H 1 3.004 0.005 . 1 30 . . A 197 ARG HA . 19421 1 1020 . 1 1 88 88 ARG HB2 H 1 1.064 0.008 . 2 22 . . A 197 ARG HB2 . 19421 1 1021 . 1 1 88 88 ARG HB3 H 1 1.821 0.006 . 2 20 . . A 197 ARG HB3 . 19421 1 1022 . 1 1 88 88 ARG HG2 H 1 0.544 0.006 . 2 16 . . A 197 ARG HG2 . 19421 1 1023 . 1 1 88 88 ARG HG3 H 1 1.138 0.010 . 2 18 . . A 197 ARG HG3 . 19421 1 1024 . 1 1 88 88 ARG HD2 H 1 2.265 0.006 . 2 22 . . A 197 ARG HD2 . 19421 1 1025 . 1 1 88 88 ARG HD3 H 1 2.346 0.004 . 2 13 . . A 197 ARG HD3 . 19421 1 1026 . 1 1 88 88 ARG HE H 1 6.505 0.006 . 1 9 . . A 197 ARG HE . 19421 1 1027 . 1 1 88 88 ARG C C 13 178.621 0.000 . 1 1 . . A 197 ARG C . 19421 1 1028 . 1 1 88 88 ARG CA C 13 60.179 0.035 . 1 20 . . A 197 ARG CA . 19421 1 1029 . 1 1 88 88 ARG CB C 13 30.426 0.039 . 1 13 . . A 197 ARG CB . 19421 1 1030 . 1 1 88 88 ARG CG C 13 28.265 0.017 . 1 13 . . A 197 ARG CG . 19421 1 1031 . 1 1 88 88 ARG CD C 13 42.846 0.015 . 1 16 . . A 197 ARG CD . 19421 1 1032 . 1 1 88 88 ARG N N 15 123.018 0.042 . 1 25 . . A 197 ARG N . 19421 1 1033 . 1 1 88 88 ARG NE N 15 79.426 0.021 . 1 6 . . A 197 ARG NE . 19421 1 1034 . 1 1 89 89 GLN H H 1 8.371 0.009 . 1 21 . . A 198 GLN H . 19421 1 1035 . 1 1 89 89 GLN HA H 1 3.778 0.006 . 1 17 . . A 198 GLN HA . 19421 1 1036 . 1 1 89 89 GLN HB2 H 1 1.981 0.004 . 2 12 . . A 198 GLN HB2 . 19421 1 1037 . 1 1 89 89 GLN HB3 H 1 2.069 0.007 . 2 15 . . A 198 GLN HB3 . 19421 1 1038 . 1 1 89 89 GLN HG2 H 1 2.297 0.003 . 2 13 . . A 198 GLN HG2 . 19421 1 1039 . 1 1 89 89 GLN HG3 H 1 2.620 0.003 . 2 27 . . A 198 GLN HG3 . 19421 1 1040 . 1 1 89 89 GLN HE21 H 1 7.821 0.001 . 2 7 . . A 198 GLN HE21 . 19421 1 1041 . 1 1 89 89 GLN HE22 H 1 6.714 0.004 . 2 15 . . A 198 GLN HE22 . 19421 1 1042 . 1 1 89 89 GLN C C 13 178.999 0.000 . 1 1 . . A 198 GLN C . 19421 1 1043 . 1 1 89 89 GLN CA C 13 58.442 0.043 . 1 12 . . A 198 GLN CA . 19421 1 1044 . 1 1 89 89 GLN CB C 13 27.761 0.025 . 1 11 . . A 198 GLN CB . 19421 1 1045 . 1 1 89 89 GLN CG C 13 33.779 0.034 . 1 22 . . A 198 GLN CG . 19421 1 1046 . 1 1 89 89 GLN N N 15 115.046 0.030 . 1 19 . . A 198 GLN N . 19421 1 1047 . 1 1 89 89 GLN NE2 N 15 112.275 0.024 . 1 15 . . A 198 GLN NE2 . 19421 1 1048 . 1 1 90 90 GLY H H 1 8.185 0.005 . 1 27 . . A 199 GLY H . 19421 1 1049 . 1 1 90 90 GLY HA2 H 1 3.640 0.010 . 2 18 . . A 199 GLY HA2 . 19421 1 1050 . 1 1 90 90 GLY HA3 H 1 3.816 0.006 . 2 8 . . A 199 GLY HA3 . 19421 1 1051 . 1 1 90 90 GLY C C 13 175.396 0.000 . 1 1 . . A 199 GLY C . 19421 1 1052 . 1 1 90 90 GLY CA C 13 47.052 0.062 . 1 18 . . A 199 GLY CA . 19421 1 1053 . 1 1 90 90 GLY N N 15 109.022 0.016 . 1 22 . . A 199 GLY N . 19421 1 1054 . 1 1 91 91 ILE H H 1 7.436 0.008 . 1 25 . . A 200 ILE H . 19421 1 1055 . 1 1 91 91 ILE HA H 1 3.451 0.011 . 1 29 . . A 200 ILE HA . 19421 1 1056 . 1 1 91 91 ILE HB H 1 1.732 0.008 . 1 23 . . A 200 ILE HB . 19421 1 1057 . 1 1 91 91 ILE HG12 H 1 0.747 0.009 . 1 17 . . A 200 ILE HG12 . 19421 1 1058 . 1 1 91 91 ILE HG13 H 1 1.373 0.011 . 1 23 . . A 200 ILE HG13 . 19421 1 1059 . 1 1 91 91 ILE HG21 H 1 0.639 0.006 . 1 42 . . A 200 ILE HG21 . 19421 1 1060 . 1 1 91 91 ILE HG22 H 1 0.639 0.006 . 1 42 . . A 200 ILE HG22 . 19421 1 1061 . 1 1 91 91 ILE HG23 H 1 0.639 0.006 . 1 42 . . A 200 ILE HG23 . 19421 1 1062 . 1 1 91 91 ILE HD11 H 1 0.254 0.008 . 1 42 . . A 200 ILE HD11 . 19421 1 1063 . 1 1 91 91 ILE HD12 H 1 0.254 0.008 . 1 42 . . A 200 ILE HD12 . 19421 1 1064 . 1 1 91 91 ILE HD13 H 1 0.254 0.008 . 1 42 . . A 200 ILE HD13 . 19421 1 1065 . 1 1 91 91 ILE C C 13 178.377 0.000 . 1 1 . . A 200 ILE C . 19421 1 1066 . 1 1 91 91 ILE CA C 13 65.617 0.056 . 1 17 . . A 200 ILE CA . 19421 1 1067 . 1 1 91 91 ILE CB C 13 36.693 0.057 . 1 13 . . A 200 ILE CB . 19421 1 1068 . 1 1 91 91 ILE CG1 C 13 28.683 0.040 . 1 19 . . A 200 ILE CG1 . 19421 1 1069 . 1 1 91 91 ILE CG2 C 13 12.636 0.061 . 1 20 . . A 200 ILE CG2 . 19421 1 1070 . 1 1 91 91 ILE CD1 C 13 17.343 0.023 . 1 23 . . A 200 ILE CD1 . 19421 1 1071 . 1 1 91 91 ILE N N 15 123.296 0.016 . 1 22 . . A 200 ILE N . 19421 1 1072 . 1 1 92 92 ALA H H 1 7.746 0.008 . 1 27 . . A 201 ALA H . 19421 1 1073 . 1 1 92 92 ALA HA H 1 4.565 0.005 . 1 18 . . A 201 ALA HA . 19421 1 1074 . 1 1 92 92 ALA HB1 H 1 1.262 0.004 . 1 34 . . A 201 ALA HB1 . 19421 1 1075 . 1 1 92 92 ALA HB2 H 1 1.262 0.004 . 1 34 . . A 201 ALA HB2 . 19421 1 1076 . 1 1 92 92 ALA HB3 H 1 1.262 0.004 . 1 34 . . A 201 ALA HB3 . 19421 1 1077 . 1 1 92 92 ALA C C 13 179.525 0.000 . 1 1 . . A 201 ALA C . 19421 1 1078 . 1 1 92 92 ALA CA C 13 53.110 0.036 . 1 15 . . A 201 ALA CA . 19421 1 1079 . 1 1 92 92 ALA CB C 13 18.074 0.024 . 1 20 . . A 201 ALA CB . 19421 1 1080 . 1 1 92 92 ALA N N 15 121.295 0.044 . 1 23 . . A 201 ALA N . 19421 1 1081 . 1 1 93 93 ARG H H 1 7.992 0.012 . 1 32 . . A 202 ARG H . 19421 1 1082 . 1 1 93 93 ARG HA H 1 3.889 0.008 . 1 27 . . A 202 ARG HA . 19421 1 1083 . 1 1 93 93 ARG HB2 H 1 1.632 0.006 . 2 22 . . A 202 ARG HB2 . 19421 1 1084 . 1 1 93 93 ARG HB3 H 1 1.745 0.003 . 2 21 . . A 202 ARG HB3 . 19421 1 1085 . 1 1 93 93 ARG HG2 H 1 1.413 0.008 . 2 24 . . A 202 ARG HG2 . 19421 1 1086 . 1 1 93 93 ARG HG3 H 1 1.530 0.008 . 2 18 . . A 202 ARG HG3 . 19421 1 1087 . 1 1 93 93 ARG HD2 H 1 3.178 0.004 . 1 19 . . A 202 ARG HD2 . 19421 1 1088 . 1 1 93 93 ARG HD3 H 1 3.178 0.004 . 1 19 . . A 202 ARG HD3 . 19421 1 1089 . 1 1 93 93 ARG HE H 1 7.115 0.001 . 1 9 . . A 202 ARG HE . 19421 1 1090 . 1 1 93 93 ARG C C 13 178.002 0.000 . 1 1 . . A 202 ARG C . 19421 1 1091 . 1 1 93 93 ARG CA C 13 58.396 0.051 . 1 18 . . A 202 ARG CA . 19421 1 1092 . 1 1 93 93 ARG CB C 13 31.285 0.055 . 1 22 . . A 202 ARG CB . 19421 1 1093 . 1 1 93 93 ARG CG C 13 27.640 0.111 . 1 20 . . A 202 ARG CG . 19421 1 1094 . 1 1 93 93 ARG CD C 13 43.363 0.066 . 1 9 . . A 202 ARG CD . 19421 1 1095 . 1 1 93 93 ARG N N 15 115.771 0.010 . 1 25 . . A 202 ARG N . 19421 1 1096 . 1 1 93 93 ARG NE N 15 83.489 0.012 . 1 7 . . A 202 ARG NE . 19421 1 1097 . 1 1 94 94 ASN H H 1 7.780 0.012 . 1 26 . . A 203 ASN H . 19421 1 1098 . 1 1 94 94 ASN HA H 1 4.492 0.009 . 1 23 . . A 203 ASN HA . 19421 1 1099 . 1 1 94 94 ASN HB2 H 1 1.951 0.012 . 1 17 . . A 203 ASN HB2 . 19421 1 1100 . 1 1 94 94 ASN HB3 H 1 2.491 0.008 . 1 23 . . A 203 ASN HB3 . 19421 1 1101 . 1 1 94 94 ASN HD21 H 1 7.615 0.002 . 2 11 . . A 203 ASN HD21 . 19421 1 1102 . 1 1 94 94 ASN HD22 H 1 7.230 0.004 . 2 13 . . A 203 ASN HD22 . 19421 1 1103 . 1 1 94 94 ASN C C 13 179.670 0.000 . 1 1 . . A 203 ASN C . 19421 1 1104 . 1 1 94 94 ASN CA C 13 53.932 0.043 . 1 15 . . A 203 ASN CA . 19421 1 1105 . 1 1 94 94 ASN CB C 13 40.583 0.033 . 1 18 . . A 203 ASN CB . 19421 1 1106 . 1 1 94 94 ASN N N 15 112.255 0.063 . 1 23 . . A 203 ASN N . 19421 1 1107 . 1 1 94 94 ASN ND2 N 15 116.261 0.032 . 1 15 . . A 203 ASN ND2 . 19421 1 1108 . 1 1 95 95 HIS H H 1 8.599 0.007 . 1 24 . . A 204 HIS H . 19421 1 1109 . 1 1 95 95 HIS HA H 1 4.615 0.012 . 1 20 . . A 204 HIS HA . 19421 1 1110 . 1 1 95 95 HIS HB2 H 1 2.486 0.009 . 2 4 . . A 204 HIS HB2 . 19421 1 1111 . 1 1 95 95 HIS HB3 H 1 2.713 0.011 . 2 8 . . A 204 HIS HB3 . 19421 1 1112 . 1 1 95 95 HIS HD2 H 1 6.819 0.002 . 1 2 . . A 204 HIS HD2 . 19421 1 1113 . 1 1 95 95 HIS HE1 H 1 7.933 0.000 . 1 1 . . A 204 HIS HE1 . 19421 1 1114 . 1 1 95 95 HIS C C 13 172.094 0.000 . 1 1 . . A 204 HIS C . 19421 1 1115 . 1 1 95 95 HIS CA C 13 59.189 0.052 . 1 14 . . A 204 HIS CA . 19421 1 1116 . 1 1 95 95 HIS CB C 13 32.953 0.166 . 1 4 . . A 204 HIS CB . 19421 1 1117 . 1 1 95 95 HIS N N 15 118.323 0.074 . 1 21 . . A 204 HIS N . 19421 1 1118 . 1 1 96 96 TYR H H 1 7.208 0.014 . 1 23 . . A 205 TYR H . 19421 1 1119 . 1 1 96 96 TYR HA H 1 4.324 0.006 . 1 24 . . A 205 TYR HA . 19421 1 1120 . 1 1 96 96 TYR HB2 H 1 2.947 0.008 . 2 19 . . A 205 TYR HB2 . 19421 1 1121 . 1 1 96 96 TYR HB3 H 1 3.517 0.016 . 2 29 . . A 205 TYR HB3 . 19421 1 1122 . 1 1 96 96 TYR HD1 H 1 6.616 0.009 . 3 17 . . A 205 TYR HD1 . 19421 1 1123 . 1 1 96 96 TYR HD2 H 1 6.616 0.009 . 3 17 . . A 205 TYR HD2 . 19421 1 1124 . 1 1 96 96 TYR HE1 H 1 5.906 0.015 . 3 9 . . A 205 TYR HE1 . 19421 1 1125 . 1 1 96 96 TYR HE2 H 1 5.906 0.015 . 3 9 . . A 205 TYR HE2 . 19421 1 1126 . 1 1 96 96 TYR C C 13 173.274 0.000 . 1 1 . . A 205 TYR C . 19421 1 1127 . 1 1 96 96 TYR CA C 13 56.395 0.041 . 1 16 . . A 205 TYR CA . 19421 1 1128 . 1 1 96 96 TYR CB C 13 39.387 0.072 . 1 22 . . A 205 TYR CB . 19421 1 1129 . 1 1 96 96 TYR CD1 C 13 134.876 0.066 . 3 6 . . A 205 TYR CD1 . 19421 1 1130 . 1 1 96 96 TYR CD2 C 13 134.876 0.066 . 3 6 . . A 205 TYR CD2 . 19421 1 1131 . 1 1 96 96 TYR CE1 C 13 115.720 0.081 . 3 4 . . A 205 TYR CE1 . 19421 1 1132 . 1 1 96 96 TYR CE2 C 13 115.720 0.081 . 3 4 . . A 205 TYR CE2 . 19421 1 1133 . 1 1 96 96 TYR N N 15 111.784 0.084 . 1 21 . . A 205 TYR N . 19421 1 1134 . 1 1 97 97 ASP H H 1 8.291 0.008 . 1 21 . . A 206 ASP H . 19421 1 1135 . 1 1 97 97 ASP HA H 1 4.045 0.006 . 1 20 . . A 206 ASP HA . 19421 1 1136 . 1 1 97 97 ASP HB2 H 1 2.567 0.008 . 2 9 . . A 206 ASP HB2 . 19421 1 1137 . 1 1 97 97 ASP HB3 H 1 2.638 0.007 . 2 9 . . A 206 ASP HB3 . 19421 1 1138 . 1 1 97 97 ASP C C 13 175.574 0.000 . 1 1 . . A 206 ASP C . 19421 1 1139 . 1 1 97 97 ASP CA C 13 56.411 0.041 . 1 16 . . A 206 ASP CA . 19421 1 1140 . 1 1 97 97 ASP CB C 13 40.246 0.066 . 1 6 . . A 206 ASP CB . 19421 1 1141 . 1 1 97 97 ASP N N 15 116.772 0.021 . 1 20 . . A 206 ASP N . 19421 1 1142 . 1 1 98 98 CYS H H 1 7.526 0.019 . 1 8 . . A 207 CYS H . 19421 1 1143 . 1 1 98 98 CYS HA H 1 4.706 0.006 . 1 26 . . A 207 CYS HA . 19421 1 1144 . 1 1 98 98 CYS HB2 H 1 2.183 0.005 . 2 13 . . A 207 CYS HB2 . 19421 1 1145 . 1 1 98 98 CYS HB3 H 1 2.745 0.007 . 2 24 . . A 207 CYS HB3 . 19421 1 1146 . 1 1 98 98 CYS C C 13 172.727 0.002 . 1 2 . . A 207 CYS C . 19421 1 1147 . 1 1 98 98 CYS CA C 13 57.875 0.048 . 1 16 . . A 207 CYS CA . 19421 1 1148 . 1 1 98 98 CYS CB C 13 26.980 0.026 . 1 16 . . A 207 CYS CB . 19421 1 1149 . 1 1 98 98 CYS N N 15 126.400 0.043 . 1 6 . . A 207 CYS N . 19421 1 1150 . 1 1 99 99 GLY H H 1 8.431 0.012 . 1 12 . . A 208 GLY H . 19421 1 1151 . 1 1 99 99 GLY HA2 H 1 3.920 0.008 . 2 7 . . A 208 GLY HA2 . 19421 1 1152 . 1 1 99 99 GLY HA3 H 1 4.005 0.007 . 2 9 . . A 208 GLY HA3 . 19421 1 1153 . 1 1 99 99 GLY C C 13 173.758 0.000 . 1 1 . . A 208 GLY C . 19421 1 1154 . 1 1 99 99 GLY CA C 13 44.568 0.036 . 1 9 . . A 208 GLY CA . 19421 1 1155 . 1 1 99 99 GLY N N 15 113.539 0.116 . 1 11 . . A 208 GLY N . 19421 1 1156 . 1 1 100 100 TYR H H 1 8.405 0.005 . 1 24 . . A 209 TYR H . 19421 1 1157 . 1 1 100 100 TYR HA H 1 4.023 0.003 . 1 25 . . A 209 TYR HA . 19421 1 1158 . 1 1 100 100 TYR HB2 H 1 2.832 0.005 . 1 17 . . A 209 TYR HB2 . 19421 1 1159 . 1 1 100 100 TYR HB3 H 1 3.107 0.004 . 1 14 . . A 209 TYR HB3 . 19421 1 1160 . 1 1 100 100 TYR HD1 H 1 7.333 0.003 . 3 24 . . A 209 TYR HD1 . 19421 1 1161 . 1 1 100 100 TYR HD2 H 1 7.333 0.003 . 3 24 . . A 209 TYR HD2 . 19421 1 1162 . 1 1 100 100 TYR HE1 H 1 6.635 0.004 . 3 29 . . A 209 TYR HE1 . 19421 1 1163 . 1 1 100 100 TYR HE2 H 1 6.635 0.004 . 3 29 . . A 209 TYR HE2 . 19421 1 1164 . 1 1 100 100 TYR C C 13 178.056 0.000 . 1 1 . . A 209 TYR C . 19421 1 1165 . 1 1 100 100 TYR CA C 13 65.058 0.059 . 1 19 . . A 209 TYR CA . 19421 1 1166 . 1 1 100 100 TYR CB C 13 38.130 0.021 . 1 16 . . A 209 TYR CB . 19421 1 1167 . 1 1 100 100 TYR CD1 C 13 132.500 0.079 . 3 10 . . A 209 TYR CD1 . 19421 1 1168 . 1 1 100 100 TYR CD2 C 13 132.500 0.079 . 3 10 . . A 209 TYR CD2 . 19421 1 1169 . 1 1 100 100 TYR CE1 C 13 118.004 0.087 . 3 12 . . A 209 TYR CE1 . 19421 1 1170 . 1 1 100 100 TYR CE2 C 13 118.004 0.087 . 3 12 . . A 209 TYR CE2 . 19421 1 1171 . 1 1 100 100 TYR N N 15 116.781 0.015 . 1 21 . . A 209 TYR N . 19421 1 1172 . 1 1 101 101 GLU H H 1 8.942 0.005 . 1 25 . . A 210 GLU H . 19421 1 1173 . 1 1 101 101 GLU HA H 1 4.097 0.003 . 1 15 . . A 210 GLU HA . 19421 1 1174 . 1 1 101 101 GLU HB2 H 1 2.033 0.007 . 2 10 . . A 210 GLU HB2 . 19421 1 1175 . 1 1 101 101 GLU HB3 H 1 2.097 0.006 . 2 9 . . A 210 GLU HB3 . 19421 1 1176 . 1 1 101 101 GLU HG2 H 1 2.338 0.002 . 1 7 . . A 210 GLU HG2 . 19421 1 1177 . 1 1 101 101 GLU HG3 H 1 2.338 0.002 . 1 7 . . A 210 GLU HG3 . 19421 1 1178 . 1 1 101 101 GLU C C 13 179.035 0.000 . 1 1 . . A 210 GLU C . 19421 1 1179 . 1 1 101 101 GLU CA C 13 60.149 0.066 . 1 13 . . A 210 GLU CA . 19421 1 1180 . 1 1 101 101 GLU CB C 13 28.289 0.111 . 1 10 . . A 210 GLU CB . 19421 1 1181 . 1 1 101 101 GLU CG C 13 36.660 0.030 . 1 4 . . A 210 GLU CG . 19421 1 1182 . 1 1 101 101 GLU N N 15 120.275 0.023 . 1 22 . . A 210 GLU N . 19421 1 1183 . 1 1 102 102 MET H H 1 7.990 0.005 . 1 32 . . A 211 MET H . 19421 1 1184 . 1 1 102 102 MET HA H 1 4.277 0.006 . 1 14 . . A 211 MET HA . 19421 1 1185 . 1 1 102 102 MET HB2 H 1 2.079 0.011 . 2 13 . . A 211 MET HB2 . 19421 1 1186 . 1 1 102 102 MET HB3 H 1 2.350 0.004 . 2 10 . . A 211 MET HB3 . 19421 1 1187 . 1 1 102 102 MET HG2 H 1 2.490 0.015 . 2 4 . . A 211 MET HG2 . 19421 1 1188 . 1 1 102 102 MET HG3 H 1 2.540 0.017 . 2 19 . . A 211 MET HG3 . 19421 1 1189 . 1 1 102 102 MET C C 13 177.394 0.000 . 1 1 . . A 211 MET C . 19421 1 1190 . 1 1 102 102 MET CA C 13 57.341 0.040 . 1 11 . . A 211 MET CA . 19421 1 1191 . 1 1 102 102 MET CB C 13 31.808 0.037 . 1 13 . . A 211 MET CB . 19421 1 1192 . 1 1 102 102 MET CG C 13 34.108 0.029 . 1 9 . . A 211 MET CG . 19421 1 1193 . 1 1 102 102 MET N N 15 120.785 0.026 . 1 27 . . A 211 MET N . 19421 1 1194 . 1 1 103 103 HIS H H 1 8.664 0.005 . 1 24 . . A 212 HIS H . 19421 1 1195 . 1 1 103 103 HIS HA H 1 4.051 0.009 . 1 18 . . A 212 HIS HA . 19421 1 1196 . 1 1 103 103 HIS HB2 H 1 2.944 0.011 . 1 17 . . A 212 HIS HB2 . 19421 1 1197 . 1 1 103 103 HIS HB3 H 1 3.187 0.007 . 1 17 . . A 212 HIS HB3 . 19421 1 1198 . 1 1 103 103 HIS HD2 H 1 6.742 0.007 . 1 21 . . A 212 HIS HD2 . 19421 1 1199 . 1 1 103 103 HIS HE1 H 1 8.331 0.008 . 1 30 . . A 212 HIS HE1 . 19421 1 1200 . 1 1 103 103 HIS HE2 H 1 15.219 0.009 . 1 12 . . A 212 HIS HE2 . 19421 1 1201 . 1 1 103 103 HIS C C 13 177.878 0.000 . 1 1 . . A 212 HIS C . 19421 1 1202 . 1 1 103 103 HIS CA C 13 59.447 0.065 . 1 12 . . A 212 HIS CA . 19421 1 1203 . 1 1 103 103 HIS CB C 13 33.661 0.050 . 1 15 . . A 212 HIS CB . 19421 1 1204 . 1 1 103 103 HIS CD2 C 13 114.727 0.093 . 1 11 . . A 212 HIS CD2 . 19421 1 1205 . 1 1 103 103 HIS CE1 C 13 139.961 0.056 . 1 10 . . A 212 HIS CE1 . 19421 1 1206 . 1 1 103 103 HIS N N 15 120.037 0.025 . 1 21 . . A 212 HIS N . 19421 1 1207 . 1 1 104 104 THR H H 1 8.342 0.007 . 1 26 . . A 213 THR H . 19421 1 1208 . 1 1 104 104 THR HA H 1 3.758 0.006 . 1 28 . . A 213 THR HA . 19421 1 1209 . 1 1 104 104 THR HB H 1 4.169 0.003 . 1 18 . . A 213 THR HB . 19421 1 1210 . 1 1 104 104 THR HG21 H 1 1.320 0.011 . 1 43 . . A 213 THR HG21 . 19421 1 1211 . 1 1 104 104 THR HG22 H 1 1.320 0.011 . 1 43 . . A 213 THR HG22 . 19421 1 1212 . 1 1 104 104 THR HG23 H 1 1.320 0.011 . 1 43 . . A 213 THR HG23 . 19421 1 1213 . 1 1 104 104 THR C C 13 175.832 0.000 . 1 1 . . A 213 THR C . 19421 1 1214 . 1 1 104 104 THR CA C 13 65.631 0.059 . 1 16 . . A 213 THR CA . 19421 1 1215 . 1 1 104 104 THR CB C 13 68.547 0.078 . 1 13 . . A 213 THR CB . 19421 1 1216 . 1 1 104 104 THR CG2 C 13 22.500 0.037 . 1 19 . . A 213 THR CG2 . 19421 1 1217 . 1 1 104 104 THR N N 15 107.355 0.030 . 1 22 . . A 213 THR N . 19421 1 1218 . 1 1 105 105 CYS H H 1 7.295 0.008 . 1 28 . . A 214 CYS H . 19421 1 1219 . 1 1 105 105 CYS HA H 1 4.028 0.005 . 1 17 . . A 214 CYS HA . 19421 1 1220 . 1 1 105 105 CYS HB2 H 1 3.282 0.007 . 1 18 . . A 214 CYS HB2 . 19421 1 1221 . 1 1 105 105 CYS HB3 H 1 3.282 0.007 . 1 18 . . A 214 CYS HB3 . 19421 1 1222 . 1 1 105 105 CYS C C 13 177.653 0.000 . 1 1 . . A 214 CYS C . 19421 1 1223 . 1 1 105 105 CYS CA C 13 60.545 0.068 . 1 14 . . A 214 CYS CA . 19421 1 1224 . 1 1 105 105 CYS CB C 13 36.093 0.031 . 1 9 . . A 214 CYS CB . 19421 1 1225 . 1 1 105 105 CYS N N 15 122.636 0.018 . 1 23 . . A 214 CYS N . 19421 1 1226 . 1 1 106 106 LEU H H 1 8.163 0.007 . 1 25 . . A 215 LEU H . 19421 1 1227 . 1 1 106 106 LEU HA H 1 3.478 0.007 . 1 29 . . A 215 LEU HA . 19421 1 1228 . 1 1 106 106 LEU HB2 H 1 1.880 0.006 . 1 17 . . A 215 LEU HB2 . 19421 1 1229 . 1 1 106 106 LEU HB3 H 1 0.902 0.003 . 1 6 . . A 215 LEU HB3 . 19421 1 1230 . 1 1 106 106 LEU HG H 1 1.510 0.006 . 1 22 . . A 215 LEU HG . 19421 1 1231 . 1 1 106 106 LEU HD11 H 1 0.885 0.004 . 2 28 . . A 215 LEU HD11 . 19421 1 1232 . 1 1 106 106 LEU HD12 H 1 0.885 0.004 . 2 28 . . A 215 LEU HD12 . 19421 1 1233 . 1 1 106 106 LEU HD13 H 1 0.885 0.004 . 2 28 . . A 215 LEU HD13 . 19421 1 1234 . 1 1 106 106 LEU HD21 H 1 0.205 0.009 . 2 31 . . A 215 LEU HD21 . 19421 1 1235 . 1 1 106 106 LEU HD22 H 1 0.205 0.009 . 2 31 . . A 215 LEU HD22 . 19421 1 1236 . 1 1 106 106 LEU HD23 H 1 0.205 0.009 . 2 31 . . A 215 LEU HD23 . 19421 1 1237 . 1 1 106 106 LEU C C 13 176.567 0.000 . 1 1 . . A 215 LEU C . 19421 1 1238 . 1 1 106 106 LEU CA C 13 57.666 0.058 . 1 17 . . A 215 LEU CA . 19421 1 1239 . 1 1 106 106 LEU CB C 13 41.068 0.040 . 1 13 . . A 215 LEU CB . 19421 1 1240 . 1 1 106 106 LEU CG C 13 26.408 0.098 . 1 10 . . A 215 LEU CG . 19421 1 1241 . 1 1 106 106 LEU CD1 C 13 26.031 0.060 . 2 14 . . A 215 LEU CD1 . 19421 1 1242 . 1 1 106 106 LEU CD2 C 13 23.519 8.000 . 2 14 . . A 215 LEU CD2 . 19421 1 1243 . 1 1 106 106 LEU N N 15 122.021 0.086 . 1 21 . . A 215 LEU N . 19421 1 1244 . 1 1 107 107 GLY H H 1 8.061 0.005 . 1 26 . . A 216 GLY H . 19421 1 1245 . 1 1 107 107 GLY HA2 H 1 2.926 0.009 . 2 12 . . A 216 GLY HA2 . 19421 1 1246 . 1 1 107 107 GLY HA3 H 1 3.069 0.007 . 2 17 . . A 216 GLY HA3 . 19421 1 1247 . 1 1 107 107 GLY C C 13 174.545 0.000 . 1 1 . . A 216 GLY C . 19421 1 1248 . 1 1 107 107 GLY CA C 13 47.531 0.037 . 1 15 . . A 216 GLY CA . 19421 1 1249 . 1 1 107 107 GLY N N 15 101.954 0.005 . 1 22 . . A 216 GLY N . 19421 1 1250 . 1 1 108 108 GLU H H 1 7.665 0.016 . 1 21 . . A 217 GLU H . 19421 1 1251 . 1 1 108 108 GLU HA H 1 4.022 0.005 . 1 7 . . A 217 GLU HA . 19421 1 1252 . 1 1 108 108 GLU HB2 H 1 2.048 0.051 . 1 5 . . A 217 GLU HB2 . 19421 1 1253 . 1 1 108 108 GLU HB3 H 1 2.048 0.051 . 1 5 . . A 217 GLU HB3 . 19421 1 1254 . 1 1 108 108 GLU HG2 H 1 2.273 0.015 . 1 10 . . A 217 GLU HG2 . 19421 1 1255 . 1 1 108 108 GLU HG3 H 1 2.273 0.015 . 1 10 . . A 217 GLU HG3 . 19421 1 1256 . 1 1 108 108 GLU C C 13 180.055 0.000 . 1 1 . . A 217 GLU C . 19421 1 1257 . 1 1 108 108 GLU CA C 13 58.558 0.098 . 1 9 . . A 217 GLU CA . 19421 1 1258 . 1 1 108 108 GLU CB C 13 28.982 0.038 . 1 5 . . A 217 GLU CB . 19421 1 1259 . 1 1 108 108 GLU CG C 13 35.121 0.026 . 1 7 . . A 217 GLU CG . 19421 1 1260 . 1 1 108 108 GLU N N 15 115.494 0.043 . 1 17 . . A 217 GLU N . 19421 1 1261 . 1 1 109 109 MET H H 1 7.695 0.015 . 1 23 . . A 218 MET H . 19421 1 1262 . 1 1 109 109 MET HA H 1 4.108 0.006 . 1 8 . . A 218 MET HA . 19421 1 1263 . 1 1 109 109 MET HB2 H 1 2.092 0.002 . 2 2 . . A 218 MET HB2 . 19421 1 1264 . 1 1 109 109 MET HB3 H 1 1.961 0.007 . 2 8 . . A 218 MET HB3 . 19421 1 1265 . 1 1 109 109 MET HE1 H 1 1.551 0.000 . 1 1 . . A 218 MET HE1 . 19421 1 1266 . 1 1 109 109 MET HE2 H 1 1.551 0.000 . 1 1 . . A 218 MET HE2 . 19421 1 1267 . 1 1 109 109 MET HE3 H 1 1.551 0.000 . 1 1 . . A 218 MET HE3 . 19421 1 1268 . 1 1 109 109 MET C C 13 179.022 0.000 . 1 1 . . A 218 MET C . 19421 1 1269 . 1 1 109 109 MET CA C 13 58.294 0.085 . 1 6 . . A 218 MET CA . 19421 1 1270 . 1 1 109 109 MET CB C 13 31.858 0.073 . 1 7 . . A 218 MET CB . 19421 1 1271 . 1 1 109 109 MET N N 15 123.559 0.052 . 1 19 . . A 218 MET N . 19421 1 1272 . 1 1 110 110 TYR H H 1 7.647 0.013 . 1 18 . . A 219 TYR H . 19421 1 1273 . 1 1 110 110 TYR HA H 1 4.210 0.005 . 1 21 . . A 219 TYR HA . 19421 1 1274 . 1 1 110 110 TYR HB2 H 1 2.962 0.007 . 2 18 . . A 219 TYR HB2 . 19421 1 1275 . 1 1 110 110 TYR HB3 H 1 3.246 0.011 . 2 17 . . A 219 TYR HB3 . 19421 1 1276 . 1 1 110 110 TYR HD1 H 1 6.439 0.009 . 3 20 . . A 219 TYR HD1 . 19421 1 1277 . 1 1 110 110 TYR HD2 H 1 6.439 0.009 . 3 20 . . A 219 TYR HD2 . 19421 1 1278 . 1 1 110 110 TYR HE1 H 1 6.201 0.005 . 3 20 . . A 219 TYR HE1 . 19421 1 1279 . 1 1 110 110 TYR HE2 H 1 6.201 0.005 . 3 20 . . A 219 TYR HE2 . 19421 1 1280 . 1 1 110 110 TYR C C 13 176.345 0.000 . 1 1 . . A 219 TYR C . 19421 1 1281 . 1 1 110 110 TYR CA C 13 56.844 0.096 . 1 14 . . A 219 TYR CA . 19421 1 1282 . 1 1 110 110 TYR CB C 13 36.205 0.084 . 1 16 . . A 219 TYR CB . 19421 1 1283 . 1 1 110 110 TYR CD1 C 13 130.941 0.059 . 3 8 . . A 219 TYR CD1 . 19421 1 1284 . 1 1 110 110 TYR CD2 C 13 130.941 0.059 . 3 8 . . A 219 TYR CD2 . 19421 1 1285 . 1 1 110 110 TYR CE1 C 13 116.995 0.054 . 3 11 . . A 219 TYR CE1 . 19421 1 1286 . 1 1 110 110 TYR CE2 C 13 116.995 0.054 . 3 11 . . A 219 TYR CE2 . 19421 1 1287 . 1 1 110 110 TYR N N 15 115.943 0.021 . 1 17 . . A 219 TYR N . 19421 1 1288 . 1 1 111 111 VAL H H 1 6.867 0.004 . 1 21 . . A 220 VAL H . 19421 1 1289 . 1 1 111 111 VAL HA H 1 3.992 0.005 . 1 21 . . A 220 VAL HA . 19421 1 1290 . 1 1 111 111 VAL HB H 1 2.060 0.006 . 1 11 . . A 220 VAL HB . 19421 1 1291 . 1 1 111 111 VAL HG11 H 1 0.858 0.005 . 2 33 . . A 220 VAL HG11 . 19421 1 1292 . 1 1 111 111 VAL HG12 H 1 0.858 0.005 . 2 33 . . A 220 VAL HG12 . 19421 1 1293 . 1 1 111 111 VAL HG13 H 1 0.858 0.005 . 2 33 . . A 220 VAL HG13 . 19421 1 1294 . 1 1 111 111 VAL HG21 H 1 0.858 0.005 . 2 33 . . A 220 VAL HG21 . 19421 1 1295 . 1 1 111 111 VAL HG22 H 1 0.858 0.005 . 2 33 . . A 220 VAL HG22 . 19421 1 1296 . 1 1 111 111 VAL HG23 H 1 0.858 0.005 . 2 33 . . A 220 VAL HG23 . 19421 1 1297 . 1 1 111 111 VAL C C 13 176.069 0.000 . 1 1 . . A 220 VAL C . 19421 1 1298 . 1 1 111 111 VAL CA C 13 62.230 0.033 . 1 16 . . A 220 VAL CA . 19421 1 1299 . 1 1 111 111 VAL CB C 13 32.986 0.072 . 1 7 . . A 220 VAL CB . 19421 1 1300 . 1 1 111 111 VAL CG1 C 13 21.447 0.015 . 1 13 . . A 220 VAL CG1 . 19421 1 1301 . 1 1 111 111 VAL CG2 C 13 21.447 0.015 . 1 13 . . A 220 VAL CG2 . 19421 1 1302 . 1 1 111 111 VAL N N 15 109.492 0.052 . 1 17 . . A 220 VAL N . 19421 1 1303 . 1 1 112 112 SER H H 1 8.324 0.006 . 1 16 . . A 221 SER H . 19421 1 1304 . 1 1 112 112 SER HA H 1 4.342 0.013 . 1 16 . . A 221 SER HA . 19421 1 1305 . 1 1 112 112 SER HB2 H 1 3.784 0.004 . 2 16 . . A 221 SER HB2 . 19421 1 1306 . 1 1 112 112 SER HB3 H 1 3.920 0.010 . 2 15 . . A 221 SER HB3 . 19421 1 1307 . 1 1 112 112 SER C C 13 174.451 0.000 . 1 1 . . A 221 SER C . 19421 1 1308 . 1 1 112 112 SER CA C 13 60.195 0.053 . 1 13 . . A 221 SER CA . 19421 1 1309 . 1 1 112 112 SER CB C 13 63.468 0.047 . 1 18 . . A 221 SER CB . 19421 1 1310 . 1 1 112 112 SER N N 15 115.769 0.042 . 1 13 . . A 221 SER N . 19421 1 1311 . 1 1 113 113 ASP H H 1 8.445 0.006 . 1 16 . . A 222 ASP H . 19421 1 1312 . 1 1 113 113 ASP HA H 1 4.947 0.009 . 1 16 . . A 222 ASP HA . 19421 1 1313 . 1 1 113 113 ASP HB2 H 1 2.531 0.006 . 2 10 . . A 222 ASP HB2 . 19421 1 1314 . 1 1 113 113 ASP HB3 H 1 3.417 0.011 . 2 14 . . A 222 ASP HB3 . 19421 1 1315 . 1 1 113 113 ASP C C 13 176.099 0.000 . 1 1 . . A 222 ASP C . 19421 1 1316 . 1 1 113 113 ASP CA C 13 52.671 0.061 . 1 16 . . A 222 ASP CA . 19421 1 1317 . 1 1 113 113 ASP CB C 13 41.530 0.059 . 1 11 . . A 222 ASP CB . 19421 1 1318 . 1 1 113 113 ASP N N 15 122.593 0.039 . 1 15 . . A 222 ASP N . 19421 1 1319 . 1 1 114 114 GLU H H 1 8.871 0.007 . 1 18 . . A 223 GLU H . 19421 1 1320 . 1 1 114 114 GLU HA H 1 4.356 0.005 . 1 22 . . A 223 GLU HA . 19421 1 1321 . 1 1 114 114 GLU HB2 H 1 2.162 0.004 . 1 19 . . A 223 GLU HB2 . 19421 1 1322 . 1 1 114 114 GLU HB3 H 1 2.162 0.004 . 1 19 . . A 223 GLU HB3 . 19421 1 1323 . 1 1 114 114 GLU HG2 H 1 2.349 0.004 . 2 9 . . A 223 GLU HG2 . 19421 1 1324 . 1 1 114 114 GLU HG3 H 1 2.408 0.010 . 2 11 . . A 223 GLU HG3 . 19421 1 1325 . 1 1 114 114 GLU C C 13 177.551 0.000 . 1 1 . . A 223 GLU C . 19421 1 1326 . 1 1 114 114 GLU CA C 13 58.612 0.036 . 1 15 . . A 223 GLU CA . 19421 1 1327 . 1 1 114 114 GLU CB C 13 29.295 0.121 . 1 10 . . A 223 GLU CB . 19421 1 1328 . 1 1 114 114 GLU CG C 13 35.896 0.065 . 1 11 . . A 223 GLU CG . 19421 1 1329 . 1 1 114 114 GLU N N 15 124.517 0.084 . 1 16 . . A 223 GLU N . 19421 1 1330 . 1 1 115 115 ARG H H 1 8.447 0.007 . 1 19 . . A 224 ARG H . 19421 1 1331 . 1 1 115 115 ARG HA H 1 4.082 0.007 . 1 9 . . A 224 ARG HA . 19421 1 1332 . 1 1 115 115 ARG HB3 H 1 1.948 0.011 . 2 7 . . A 224 ARG HB3 . 19421 1 1333 . 1 1 115 115 ARG HD3 H 1 3.250 0.000 . 2 1 . . A 224 ARG HD3 . 19421 1 1334 . 1 1 115 115 ARG C C 13 181.141 0.000 . 1 1 . . A 224 ARG C . 19421 1 1335 . 1 1 115 115 ARG CA C 13 58.545 0.093 . 1 10 . . A 224 ARG CA . 19421 1 1336 . 1 1 115 115 ARG CB C 13 30.732 0.032 . 1 2 . . A 224 ARG CB . 19421 1 1337 . 1 1 115 115 ARG N N 15 117.891 0.021 . 1 16 . . A 224 ARG N . 19421 1 1338 . 1 1 116 116 PHE H H 1 7.735 0.005 . 1 16 . . A 225 PHE H . 19421 1 1339 . 1 1 116 116 PHE HA H 1 4.057 0.005 . 1 16 . . A 225 PHE HA . 19421 1 1340 . 1 1 116 116 PHE HB2 H 1 2.607 0.013 . 2 12 . . A 225 PHE HB2 . 19421 1 1341 . 1 1 116 116 PHE HB3 H 1 3.619 0.014 . 2 17 . . A 225 PHE HB3 . 19421 1 1342 . 1 1 116 116 PHE HD1 H 1 6.535 0.013 . 3 23 . . A 225 PHE HD1 . 19421 1 1343 . 1 1 116 116 PHE HD2 H 1 6.535 0.013 . 3 23 . . A 225 PHE HD2 . 19421 1 1344 . 1 1 116 116 PHE HE1 H 1 6.535 0.013 . 3 23 . . A 225 PHE HE1 . 19421 1 1345 . 1 1 116 116 PHE HE2 H 1 6.535 0.013 . 3 23 . . A 225 PHE HE2 . 19421 1 1346 . 1 1 116 116 PHE HZ H 1 6.856 0.009 . 1 18 . . A 225 PHE HZ . 19421 1 1347 . 1 1 116 116 PHE C C 13 178.185 0.000 . 1 1 . . A 225 PHE C . 19421 1 1348 . 1 1 116 116 PHE CA C 13 61.886 0.071 . 1 11 . . A 225 PHE CA . 19421 1 1349 . 1 1 116 116 PHE CB C 13 39.646 0.075 . 1 15 . . A 225 PHE CB . 19421 1 1350 . 1 1 116 116 PHE CD1 C 13 130.703 0.060 . 3 12 . . A 225 PHE CD1 . 19421 1 1351 . 1 1 116 116 PHE CD2 C 13 130.703 0.060 . 3 12 . . A 225 PHE CD2 . 19421 1 1352 . 1 1 116 116 PHE CE1 C 13 130.703 0.060 . 3 12 . . A 225 PHE CE1 . 19421 1 1353 . 1 1 116 116 PHE CE2 C 13 130.703 0.060 . 3 12 . . A 225 PHE CE2 . 19421 1 1354 . 1 1 116 116 PHE CZ C 13 129.024 0.028 . 1 8 . . A 225 PHE CZ . 19421 1 1355 . 1 1 116 116 PHE N N 15 117.513 0.022 . 1 13 . . A 225 PHE N . 19421 1 1356 . 1 1 117 117 THR H H 1 8.417 0.010 . 1 18 . . A 226 THR H . 19421 1 1357 . 1 1 117 117 THR HA H 1 3.690 0.005 . 1 28 . . A 226 THR HA . 19421 1 1358 . 1 1 117 117 THR HB H 1 4.020 0.005 . 1 23 . . A 226 THR HB . 19421 1 1359 . 1 1 117 117 THR HG21 H 1 1.236 0.004 . 1 37 . . A 226 THR HG21 . 19421 1 1360 . 1 1 117 117 THR HG22 H 1 1.236 0.004 . 1 37 . . A 226 THR HG22 . 19421 1 1361 . 1 1 117 117 THR HG23 H 1 1.236 0.004 . 1 37 . . A 226 THR HG23 . 19421 1 1362 . 1 1 117 117 THR C C 13 176.108 0.000 . 1 1 . . A 226 THR C . 19421 1 1363 . 1 1 117 117 THR CA C 13 67.219 0.056 . 1 17 . . A 226 THR CA . 19421 1 1364 . 1 1 117 117 THR CB C 13 68.688 0.037 . 1 15 . . A 226 THR CB . 19421 1 1365 . 1 1 117 117 THR CG2 C 13 23.468 0.037 . 1 15 . . A 226 THR CG2 . 19421 1 1366 . 1 1 117 117 THR N N 15 116.397 0.026 . 1 16 . . A 226 THR N . 19421 1 1367 . 1 1 118 118 ARG H H 1 8.282 0.004 . 1 22 . . A 227 ARG H . 19421 1 1368 . 1 1 118 118 ARG HA H 1 3.964 0.004 . 1 20 . . A 227 ARG HA . 19421 1 1369 . 1 1 118 118 ARG HB2 H 1 1.818 0.006 . 2 13 . . A 227 ARG HB2 . 19421 1 1370 . 1 1 118 118 ARG HB3 H 1 1.934 0.004 . 2 20 . . A 227 ARG HB3 . 19421 1 1371 . 1 1 118 118 ARG HG2 H 1 1.666 0.007 . 2 25 . . A 227 ARG HG2 . 19421 1 1372 . 1 1 118 118 ARG HG3 H 1 1.825 0.003 . 2 9 . . A 227 ARG HG3 . 19421 1 1373 . 1 1 118 118 ARG HD2 H 1 3.206 0.006 . 2 9 . . A 227 ARG HD2 . 19421 1 1374 . 1 1 118 118 ARG HD3 H 1 3.237 0.006 . 2 6 . . A 227 ARG HD3 . 19421 1 1375 . 1 1 118 118 ARG HE H 1 7.345 0.001 . 1 7 . . A 227 ARG HE . 19421 1 1376 . 1 1 118 118 ARG C C 13 178.922 0.000 . 1 1 . . A 227 ARG C . 19421 1 1377 . 1 1 118 118 ARG CA C 13 59.353 0.056 . 1 12 . . A 227 ARG CA . 19421 1 1378 . 1 1 118 118 ARG CB C 13 30.354 0.059 . 1 21 . . A 227 ARG CB . 19421 1 1379 . 1 1 118 118 ARG CG C 13 27.740 0.072 . 1 20 . . A 227 ARG CG . 19421 1 1380 . 1 1 118 118 ARG CD C 13 43.571 0.066 . 1 7 . . A 227 ARG CD . 19421 1 1381 . 1 1 118 118 ARG N N 15 116.543 0.021 . 1 19 . . A 227 ARG N . 19421 1 1382 . 1 1 118 118 ARG NE N 15 84.551 0.018 . 1 5 . . A 227 ARG NE . 19421 1 1383 . 1 1 119 119 ASN H H 1 7.091 0.005 . 1 31 . . A 228 ASN H . 19421 1 1384 . 1 1 119 119 ASN HA H 1 4.576 0.004 . 1 19 . . A 228 ASN HA . 19421 1 1385 . 1 1 119 119 ASN HB2 H 1 2.884 0.009 . 2 14 . . A 228 ASN HB2 . 19421 1 1386 . 1 1 119 119 ASN HB3 H 1 2.939 0.012 . 2 10 . . A 228 ASN HB3 . 19421 1 1387 . 1 1 119 119 ASN HD21 H 1 7.726 0.004 . 2 11 . . A 228 ASN HD21 . 19421 1 1388 . 1 1 119 119 ASN HD22 H 1 6.790 0.005 . 2 12 . . A 228 ASN HD22 . 19421 1 1389 . 1 1 119 119 ASN C C 13 177.740 0.000 . 1 1 . . A 228 ASN C . 19421 1 1390 . 1 1 119 119 ASN CA C 13 55.458 0.061 . 1 15 . . A 228 ASN CA . 19421 1 1391 . 1 1 119 119 ASN CB C 13 38.157 0.025 . 1 12 . . A 228 ASN CB . 19421 1 1392 . 1 1 119 119 ASN N N 15 116.790 0.027 . 1 28 . . A 228 ASN N . 19421 1 1393 . 1 1 119 119 ASN ND2 N 15 110.270 0.026 . 1 15 . . A 228 ASN ND2 . 19421 1 1394 . 1 1 120 120 ILE H H 1 8.470 0.005 . 1 26 . . A 229 ILE H . 19421 1 1395 . 1 1 120 120 ILE HA H 1 3.814 0.006 . 1 29 . . A 229 ILE HA . 19421 1 1396 . 1 1 120 120 ILE HB H 1 1.719 0.004 . 1 31 . . A 229 ILE HB . 19421 1 1397 . 1 1 120 120 ILE HG12 H 1 0.891 0.004 . 1 18 . . A 229 ILE HG12 . 19421 1 1398 . 1 1 120 120 ILE HG13 H 1 1.867 0.007 . 1 19 . . A 229 ILE HG13 . 19421 1 1399 . 1 1 120 120 ILE HG21 H 1 0.818 0.008 . 1 42 . . A 229 ILE HG21 . 19421 1 1400 . 1 1 120 120 ILE HG22 H 1 0.818 0.008 . 1 42 . . A 229 ILE HG22 . 19421 1 1401 . 1 1 120 120 ILE HG23 H 1 0.818 0.008 . 1 42 . . A 229 ILE HG23 . 19421 1 1402 . 1 1 120 120 ILE HD11 H 1 0.275 0.006 . 1 37 . . A 229 ILE HD11 . 19421 1 1403 . 1 1 120 120 ILE HD12 H 1 0.275 0.006 . 1 37 . . A 229 ILE HD12 . 19421 1 1404 . 1 1 120 120 ILE HD13 H 1 0.275 0.006 . 1 37 . . A 229 ILE HD13 . 19421 1 1405 . 1 1 120 120 ILE C C 13 178.549 0.000 . 1 1 . . A 229 ILE C . 19421 1 1406 . 1 1 120 120 ILE CA C 13 65.132 0.052 . 1 21 . . A 229 ILE CA . 19421 1 1407 . 1 1 120 120 ILE CB C 13 39.627 0.061 . 1 17 . . A 229 ILE CB . 19421 1 1408 . 1 1 120 120 ILE CG1 C 13 29.650 0.053 . 1 17 . . A 229 ILE CG1 . 19421 1 1409 . 1 1 120 120 ILE CG2 C 13 17.309 0.044 . 1 12 . . A 229 ILE CG2 . 19421 1 1410 . 1 1 120 120 ILE CD1 C 13 13.676 0.074 . 1 13 . . A 229 ILE CD1 . 19421 1 1411 . 1 1 120 120 ILE N N 15 122.473 0.016 . 1 23 . . A 229 ILE N . 19421 1 1412 . 1 1 121 121 ASP H H 1 9.061 0.005 . 1 32 . . A 230 ASP H . 19421 1 1413 . 1 1 121 121 ASP HA H 1 4.660 0.003 . 1 34 . . A 230 ASP HA . 19421 1 1414 . 1 1 121 121 ASP HB2 H 1 2.682 0.008 . 2 23 . . A 230 ASP HB2 . 19421 1 1415 . 1 1 121 121 ASP HB3 H 1 2.917 0.006 . 2 23 . . A 230 ASP HB3 . 19421 1 1416 . 1 1 121 121 ASP C C 13 177.426 0.000 . 1 1 . . A 230 ASP C . 19421 1 1417 . 1 1 121 121 ASP CA C 13 55.758 0.046 . 1 20 . . A 230 ASP CA . 19421 1 1418 . 1 1 121 121 ASP CB C 13 39.019 0.044 . 1 19 . . A 230 ASP CB . 19421 1 1419 . 1 1 121 121 ASP N N 15 118.965 0.021 . 1 28 . . A 230 ASP N . 19421 1 1420 . 1 1 122 122 ALA H H 1 7.099 0.006 . 1 24 . . A 231 ALA H . 19421 1 1421 . 1 1 122 122 ALA HA H 1 4.045 0.003 . 1 15 . . A 231 ALA HA . 19421 1 1422 . 1 1 122 122 ALA HB1 H 1 1.473 0.002 . 1 13 . . A 231 ALA HB1 . 19421 1 1423 . 1 1 122 122 ALA HB2 H 1 1.473 0.002 . 1 13 . . A 231 ALA HB2 . 19421 1 1424 . 1 1 122 122 ALA HB3 H 1 1.473 0.002 . 1 13 . . A 231 ALA HB3 . 19421 1 1425 . 1 1 122 122 ALA C C 13 179.506 0.000 . 1 1 . . A 231 ALA C . 19421 1 1426 . 1 1 122 122 ALA CA C 13 54.896 0.045 . 1 12 . . A 231 ALA CA . 19421 1 1427 . 1 1 122 122 ALA CB C 13 18.258 0.039 . 1 6 . . A 231 ALA CB . 19421 1 1428 . 1 1 122 122 ALA N N 15 123.431 0.019 . 1 20 . . A 231 ALA N . 19421 1 1429 . 1 1 123 123 ALA H H 1 7.467 0.005 . 1 29 . . A 232 ALA H . 19421 1 1430 . 1 1 123 123 ALA HA H 1 4.188 0.004 . 1 15 . . A 232 ALA HA . 19421 1 1431 . 1 1 123 123 ALA HB1 H 1 1.371 0.005 . 1 19 . . A 232 ALA HB1 . 19421 1 1432 . 1 1 123 123 ALA HB2 H 1 1.371 0.005 . 1 19 . . A 232 ALA HB2 . 19421 1 1433 . 1 1 123 123 ALA HB3 H 1 1.371 0.005 . 1 19 . . A 232 ALA HB3 . 19421 1 1434 . 1 1 123 123 ALA C C 13 178.168 0.000 . 1 1 . . A 232 ALA C . 19421 1 1435 . 1 1 123 123 ALA CA C 13 53.726 0.058 . 1 12 . . A 232 ALA CA . 19421 1 1436 . 1 1 123 123 ALA CB C 13 19.726 0.027 . 1 14 . . A 232 ALA CB . 19421 1 1437 . 1 1 123 123 ALA N N 15 115.904 0.014 . 1 25 . . A 232 ALA N . 19421 1 1438 . 1 1 124 124 LYS H H 1 6.702 0.004 . 1 35 . . A 233 LYS H . 19421 1 1439 . 1 1 124 124 LYS HA H 1 4.457 0.003 . 1 43 . . A 233 LYS HA . 19421 1 1440 . 1 1 124 124 LYS HB2 H 1 1.557 0.005 . 2 33 . . A 233 LYS HB2 . 19421 1 1441 . 1 1 124 124 LYS HB3 H 1 2.193 0.005 . 2 27 . . A 233 LYS HB3 . 19421 1 1442 . 1 1 124 124 LYS HG2 H 1 1.364 0.007 . 2 21 . . A 233 LYS HG2 . 19421 1 1443 . 1 1 124 124 LYS HG3 H 1 1.438 0.007 . 2 29 . . A 233 LYS HG3 . 19421 1 1444 . 1 1 124 124 LYS HD2 H 1 1.770 0.005 . 1 38 . . A 233 LYS HD2 . 19421 1 1445 . 1 1 124 124 LYS HD3 H 1 1.770 0.005 . 1 38 . . A 233 LYS HD3 . 19421 1 1446 . 1 1 124 124 LYS HE2 H 1 2.887 0.006 . 2 19 . . A 233 LYS HE2 . 19421 1 1447 . 1 1 124 124 LYS HE3 H 1 2.935 0.007 . 2 20 . . A 233 LYS HE3 . 19421 1 1448 . 1 1 124 124 LYS CA C 13 54.429 0.024 . 1 22 . . A 233 LYS CA . 19421 1 1449 . 1 1 124 124 LYS CB C 13 34.938 0.070 . 1 30 . . A 233 LYS CB . 19421 1 1450 . 1 1 124 124 LYS CG C 13 23.844 0.053 . 1 32 . . A 233 LYS CG . 19421 1 1451 . 1 1 124 124 LYS CD C 13 29.771 0.020 . 1 18 . . A 233 LYS CD . 19421 1 1452 . 1 1 124 124 LYS CE C 13 42.174 0.052 . 1 16 . . A 233 LYS CE . 19421 1 1453 . 1 1 124 124 LYS N N 15 116.443 0.016 . 1 31 . . A 233 LYS N . 19421 1 1454 . 1 1 125 125 PRO HA H 1 4.283 0.004 . 1 36 . . A 234 PRO HA . 19421 1 1455 . 1 1 125 125 PRO HB2 H 1 1.874 0.004 . 2 18 . . A 234 PRO HB2 . 19421 1 1456 . 1 1 125 125 PRO HB3 H 1 2.354 0.006 . 2 19 . . A 234 PRO HB3 . 19421 1 1457 . 1 1 125 125 PRO HG2 H 1 2.023 0.008 . 2 16 . . A 234 PRO HG2 . 19421 1 1458 . 1 1 125 125 PRO HG3 H 1 2.111 0.004 . 2 14 . . A 234 PRO HG3 . 19421 1 1459 . 1 1 125 125 PRO HD2 H 1 3.597 0.005 . 2 41 . . A 234 PRO HD2 . 19421 1 1460 . 1 1 125 125 PRO HD3 H 1 3.900 0.006 . 2 26 . . A 234 PRO HD3 . 19421 1 1461 . 1 1 125 125 PRO C C 13 177.388 0.000 . 1 1 . . A 234 PRO C . 19421 1 1462 . 1 1 125 125 PRO CA C 13 64.155 0.039 . 1 24 . . A 234 PRO CA . 19421 1 1463 . 1 1 125 125 PRO CB C 13 31.775 0.050 . 1 19 . . A 234 PRO CB . 19421 1 1464 . 1 1 125 125 PRO CG C 13 27.902 0.057 . 1 16 . . A 234 PRO CG . 19421 1 1465 . 1 1 125 125 PRO CD C 13 51.181 0.026 . 1 34 . . A 234 PRO CD . 19421 1 1466 . 1 1 126 126 GLY H H 1 8.726 0.006 . 1 24 . . A 235 GLY H . 19421 1 1467 . 1 1 126 126 GLY HA2 H 1 3.947 0.002 . 2 14 . . A 235 GLY HA2 . 19421 1 1468 . 1 1 126 126 GLY HA3 H 1 4.209 0.009 . 2 15 . . A 235 GLY HA3 . 19421 1 1469 . 1 1 126 126 GLY C C 13 174.838 0.000 . 1 1 . . A 235 GLY C . 19421 1 1470 . 1 1 126 126 GLY CA C 13 45.122 0.062 . 1 20 . . A 235 GLY CA . 19421 1 1471 . 1 1 126 126 GLY N N 15 112.598 0.019 . 1 22 . . A 235 GLY N . 19421 1 1472 . 1 1 127 127 LEU H H 1 7.921 0.008 . 1 33 . . A 236 LEU H . 19421 1 1473 . 1 1 127 127 LEU HA H 1 4.264 0.006 . 1 28 . . A 236 LEU HA . 19421 1 1474 . 1 1 127 127 LEU HB2 H 1 2.053 0.006 . 1 25 . . A 236 LEU HB2 . 19421 1 1475 . 1 1 127 127 LEU HB3 H 1 1.418 0.009 . 1 21 . . A 236 LEU HB3 . 19421 1 1476 . 1 1 127 127 LEU HG H 1 1.256 0.008 . 1 27 . . A 236 LEU HG . 19421 1 1477 . 1 1 127 127 LEU HD11 H 1 0.955 0.005 . 2 28 . . A 236 LEU HD11 . 19421 1 1478 . 1 1 127 127 LEU HD12 H 1 0.955 0.005 . 2 28 . . A 236 LEU HD12 . 19421 1 1479 . 1 1 127 127 LEU HD13 H 1 0.955 0.005 . 2 28 . . A 236 LEU HD13 . 19421 1 1480 . 1 1 127 127 LEU HD21 H 1 0.902 0.005 . 2 21 . . A 236 LEU HD21 . 19421 1 1481 . 1 1 127 127 LEU HD22 H 1 0.902 0.005 . 2 21 . . A 236 LEU HD22 . 19421 1 1482 . 1 1 127 127 LEU HD23 H 1 0.902 0.005 . 2 21 . . A 236 LEU HD23 . 19421 1 1483 . 1 1 127 127 LEU C C 13 177.274 0.000 . 1 1 . . A 236 LEU C . 19421 1 1484 . 1 1 127 127 LEU CA C 13 58.013 0.043 . 1 21 . . A 236 LEU CA . 19421 1 1485 . 1 1 127 127 LEU CB C 13 41.669 0.033 . 1 22 . . A 236 LEU CB . 19421 1 1486 . 1 1 127 127 LEU CG C 13 27.431 0.087 . 1 10 . . A 236 LEU CG . 19421 1 1487 . 1 1 127 127 LEU CD1 C 13 27.756 0.051 . 2 16 . . A 236 LEU CD1 . 19421 1 1488 . 1 1 127 127 LEU CD2 C 13 24.919 0.031 . 2 14 . . A 236 LEU CD2 . 19421 1 1489 . 1 1 127 127 LEU N N 15 126.543 0.009 . 1 28 . . A 236 LEU N . 19421 1 1490 . 1 1 128 128 ALA H H 1 10.961 0.009 . 1 32 . . A 237 ALA H . 19421 1 1491 . 1 1 128 128 ALA HA H 1 3.773 0.006 . 1 21 . . A 237 ALA HA . 19421 1 1492 . 1 1 128 128 ALA HB1 H 1 1.379 0.003 . 1 27 . . A 237 ALA HB1 . 19421 1 1493 . 1 1 128 128 ALA HB2 H 1 1.379 0.003 . 1 27 . . A 237 ALA HB2 . 19421 1 1494 . 1 1 128 128 ALA HB3 H 1 1.379 0.003 . 1 27 . . A 237 ALA HB3 . 19421 1 1495 . 1 1 128 128 ALA C C 13 179.070 0.000 . 1 1 . . A 237 ALA C . 19421 1 1496 . 1 1 128 128 ALA CA C 13 56.547 0.045 . 1 16 . . A 237 ALA CA . 19421 1 1497 . 1 1 128 128 ALA CB C 13 18.088 0.031 . 1 16 . . A 237 ALA CB . 19421 1 1498 . 1 1 128 128 ALA N N 15 125.981 0.018 . 1 25 . . A 237 ALA N . 19421 1 1499 . 1 1 129 129 ALA H H 1 8.188 0.004 . 1 25 . . A 238 ALA H . 19421 1 1500 . 1 1 129 129 ALA HA H 1 3.790 0.005 . 1 25 . . A 238 ALA HA . 19421 1 1501 . 1 1 129 129 ALA HB1 H 1 1.354 0.004 . 1 25 . . A 238 ALA HB1 . 19421 1 1502 . 1 1 129 129 ALA HB2 H 1 1.354 0.004 . 1 25 . . A 238 ALA HB2 . 19421 1 1503 . 1 1 129 129 ALA HB3 H 1 1.354 0.004 . 1 25 . . A 238 ALA HB3 . 19421 1 1504 . 1 1 129 129 ALA C C 13 178.912 0.000 . 1 1 . . A 238 ALA C . 19421 1 1505 . 1 1 129 129 ALA CA C 13 54.698 0.037 . 1 18 . . A 238 ALA CA . 19421 1 1506 . 1 1 129 129 ALA CB C 13 17.646 0.025 . 1 15 . . A 238 ALA CB . 19421 1 1507 . 1 1 129 129 ALA N N 15 118.198 0.014 . 1 20 . . A 238 ALA N . 19421 1 1508 . 1 1 130 130 TYR H H 1 7.938 0.005 . 1 31 . . A 239 TYR H . 19421 1 1509 . 1 1 130 130 TYR HA H 1 4.073 0.006 . 1 31 . . A 239 TYR HA . 19421 1 1510 . 1 1 130 130 TYR HB2 H 1 3.014 0.008 . 1 17 . . A 239 TYR HB2 . 19421 1 1511 . 1 1 130 130 TYR HB3 H 1 3.257 0.006 . 1 16 . . A 239 TYR HB3 . 19421 1 1512 . 1 1 130 130 TYR HD1 H 1 7.442 0.004 . 3 8 . . A 239 TYR HD1 . 19421 1 1513 . 1 1 130 130 TYR HD2 H 1 7.442 0.004 . 3 8 . . A 239 TYR HD2 . 19421 1 1514 . 1 1 130 130 TYR HE1 H 1 6.844 0.005 . 3 31 . . A 239 TYR HE1 . 19421 1 1515 . 1 1 130 130 TYR HE2 H 1 6.844 0.005 . 3 31 . . A 239 TYR HE2 . 19421 1 1516 . 1 1 130 130 TYR C C 13 177.760 0.000 . 1 1 . . A 239 TYR C . 19421 1 1517 . 1 1 130 130 TYR CA C 13 62.241 0.074 . 1 23 . . A 239 TYR CA . 19421 1 1518 . 1 1 130 130 TYR CB C 13 39.925 0.033 . 1 16 . . A 239 TYR CB . 19421 1 1519 . 1 1 130 130 TYR CD1 C 13 131.954 0.000 . 3 1 . . A 239 TYR CD1 . 19421 1 1520 . 1 1 130 130 TYR CD2 C 13 131.954 0.000 . 3 1 . . A 239 TYR CD2 . 19421 1 1521 . 1 1 130 130 TYR CE1 C 13 116.546 0.044 . 3 12 . . A 239 TYR CE1 . 19421 1 1522 . 1 1 130 130 TYR CE2 C 13 116.546 0.044 . 3 12 . . A 239 TYR CE2 . 19421 1 1523 . 1 1 130 130 TYR N N 15 121.129 0.067 . 1 27 . . A 239 TYR N . 19421 1 1524 . 1 1 131 131 MET H H 1 9.197 0.004 . 1 32 . . A 240 MET H . 19421 1 1525 . 1 1 131 131 MET HA H 1 3.288 0.006 . 1 34 . . A 240 MET HA . 19421 1 1526 . 1 1 131 131 MET HB2 H 1 0.613 0.007 . 1 18 . . A 240 MET HB2 . 19421 1 1527 . 1 1 131 131 MET HB3 H 1 1.498 0.005 . 1 14 . . A 240 MET HB3 . 19421 1 1528 . 1 1 131 131 MET HG2 H 1 2.032 0.007 . 2 29 . . A 240 MET HG2 . 19421 1 1529 . 1 1 131 131 MET HG3 H 1 2.184 0.006 . 2 22 . . A 240 MET HG3 . 19421 1 1530 . 1 1 131 131 MET HE1 H 1 1.480 0.005 . 1 39 . . A 240 MET HE1 . 19421 1 1531 . 1 1 131 131 MET HE2 H 1 1.480 0.005 . 1 39 . . A 240 MET HE2 . 19421 1 1532 . 1 1 131 131 MET HE3 H 1 1.480 0.005 . 1 39 . . A 240 MET HE3 . 19421 1 1533 . 1 1 131 131 MET C C 13 177.911 0.000 . 1 1 . . A 240 MET C . 19421 1 1534 . 1 1 131 131 MET CA C 13 60.402 0.036 . 1 15 . . A 240 MET CA . 19421 1 1535 . 1 1 131 131 MET CB C 13 33.193 0.054 . 1 17 . . A 240 MET CB . 19421 1 1536 . 1 1 131 131 MET CG C 13 31.425 0.036 . 1 20 . . A 240 MET CG . 19421 1 1537 . 1 1 131 131 MET CE C 13 15.168 0.014 . 1 27 . . A 240 MET CE . 19421 1 1538 . 1 1 131 131 MET N N 15 116.413 0.018 . 1 29 . . A 240 MET N . 19421 1 1539 . 1 1 132 132 ARG H H 1 8.562 0.005 . 1 32 . . A 241 ARG H . 19421 1 1540 . 1 1 132 132 ARG HA H 1 3.386 0.007 . 1 29 . . A 241 ARG HA . 19421 1 1541 . 1 1 132 132 ARG HB2 H 1 1.923 0.009 . 2 15 . . A 241 ARG HB2 . 19421 1 1542 . 1 1 132 132 ARG HB3 H 1 2.030 0.005 . 2 10 . . A 241 ARG HB3 . 19421 1 1543 . 1 1 132 132 ARG HG2 H 1 1.112 0.008 . 2 22 . . A 241 ARG HG2 . 19421 1 1544 . 1 1 132 132 ARG HG3 H 1 1.437 0.007 . 2 16 . . A 241 ARG HG3 . 19421 1 1545 . 1 1 132 132 ARG HD2 H 1 3.034 0.003 . 2 5 . . A 241 ARG HD2 . 19421 1 1546 . 1 1 132 132 ARG HD3 H 1 3.059 0.011 . 2 10 . . A 241 ARG HD3 . 19421 1 1547 . 1 1 132 132 ARG HE H 1 7.245 0.002 . 1 9 . . A 241 ARG HE . 19421 1 1548 . 1 1 132 132 ARG C C 13 178.167 0.000 . 1 1 . . A 241 ARG C . 19421 1 1549 . 1 1 132 132 ARG CA C 13 60.834 0.138 . 1 20 . . A 241 ARG CA . 19421 1 1550 . 1 1 132 132 ARG CB C 13 28.264 0.042 . 1 10 . . A 241 ARG CB . 19421 1 1551 . 1 1 132 132 ARG CG C 13 26.285 0.039 . 1 17 . . A 241 ARG CG . 19421 1 1552 . 1 1 132 132 ARG CD C 13 42.617 0.014 . 1 4 . . A 241 ARG CD . 19421 1 1553 . 1 1 132 132 ARG N N 15 118.336 0.011 . 1 28 . . A 241 ARG N . 19421 1 1554 . 1 1 132 132 ARG NE N 15 83.152 0.003 . 1 6 . . A 241 ARG NE . 19421 1 1555 . 1 1 133 133 ASP H H 1 8.011 0.008 . 1 29 . . A 242 ASP H . 19421 1 1556 . 1 1 133 133 ASP HA H 1 4.166 0.005 . 1 26 . . A 242 ASP HA . 19421 1 1557 . 1 1 133 133 ASP HB2 H 1 2.592 0.006 . 1 18 . . A 242 ASP HB2 . 19421 1 1558 . 1 1 133 133 ASP HB3 H 1 2.258 0.005 . 1 15 . . A 242 ASP HB3 . 19421 1 1559 . 1 1 133 133 ASP C C 13 178.740 0.000 . 1 1 . . A 242 ASP C . 19421 1 1560 . 1 1 133 133 ASP CA C 13 57.579 0.070 . 1 19 . . A 242 ASP CA . 19421 1 1561 . 1 1 133 133 ASP CB C 13 39.929 0.063 . 1 15 . . A 242 ASP CB . 19421 1 1562 . 1 1 133 133 ASP N N 15 119.202 0.019 . 1 24 . . A 242 ASP N . 19421 1 1563 . 1 1 134 134 ALA H H 1 8.633 0.007 . 1 32 . . A 243 ALA H . 19421 1 1564 . 1 1 134 134 ALA HA H 1 4.418 0.003 . 1 24 . . A 243 ALA HA . 19421 1 1565 . 1 1 134 134 ALA HB1 H 1 1.451 0.004 . 1 40 . . A 243 ALA HB1 . 19421 1 1566 . 1 1 134 134 ALA HB2 H 1 1.451 0.004 . 1 40 . . A 243 ALA HB2 . 19421 1 1567 . 1 1 134 134 ALA HB3 H 1 1.451 0.004 . 1 40 . . A 243 ALA HB3 . 19421 1 1568 . 1 1 134 134 ALA C C 13 179.897 0.000 . 1 1 . . A 243 ALA C . 19421 1 1569 . 1 1 134 134 ALA CA C 13 55.028 0.065 . 1 16 . . A 243 ALA CA . 19421 1 1570 . 1 1 134 134 ALA CB C 13 19.197 0.036 . 1 22 . . A 243 ALA CB . 19421 1 1571 . 1 1 134 134 ALA N N 15 127.170 0.011 . 1 28 . . A 243 ALA N . 19421 1 1572 . 1 1 135 135 ILE H H 1 8.948 0.005 . 1 28 . . A 244 ILE H . 19421 1 1573 . 1 1 135 135 ILE HA H 1 3.568 0.005 . 1 36 . . A 244 ILE HA . 19421 1 1574 . 1 1 135 135 ILE HB H 1 1.876 0.005 . 1 23 . . A 244 ILE HB . 19421 1 1575 . 1 1 135 135 ILE HG12 H 1 0.648 0.006 . 1 20 . . A 244 ILE HG12 . 19421 1 1576 . 1 1 135 135 ILE HG13 H 1 1.768 0.008 . 1 15 . . A 244 ILE HG13 . 19421 1 1577 . 1 1 135 135 ILE HG21 H 1 0.293 0.004 . 1 34 . . A 244 ILE HG21 . 19421 1 1578 . 1 1 135 135 ILE HG22 H 1 0.293 0.004 . 1 34 . . A 244 ILE HG22 . 19421 1 1579 . 1 1 135 135 ILE HG23 H 1 0.293 0.004 . 1 34 . . A 244 ILE HG23 . 19421 1 1580 . 1 1 135 135 ILE HD11 H 1 0.272 0.008 . 1 30 . . A 244 ILE HD11 . 19421 1 1581 . 1 1 135 135 ILE HD12 H 1 0.272 0.008 . 1 30 . . A 244 ILE HD12 . 19421 1 1582 . 1 1 135 135 ILE HD13 H 1 0.272 0.008 . 1 30 . . A 244 ILE HD13 . 19421 1 1583 . 1 1 135 135 ILE C C 13 179.650 0.000 . 1 1 . . A 244 ILE C . 19421 1 1584 . 1 1 135 135 ILE CA C 13 65.853 0.046 . 1 20 . . A 244 ILE CA . 19421 1 1585 . 1 1 135 135 ILE CB C 13 37.636 0.059 . 1 10 . . A 244 ILE CB . 19421 1 1586 . 1 1 135 135 ILE CG1 C 13 30.213 0.032 . 1 13 . . A 244 ILE CG1 . 19421 1 1587 . 1 1 135 135 ILE CG2 C 13 15.694 0.012 . 1 18 . . A 244 ILE CG2 . 19421 1 1588 . 1 1 135 135 ILE CD1 C 13 13.489 0.067 . 1 16 . . A 244 ILE CD1 . 19421 1 1589 . 1 1 135 135 ILE N N 15 120.743 0.044 . 1 25 . . A 244 ILE N . 19421 1 1590 . 1 1 136 136 LEU H H 1 8.359 0.005 . 1 31 . . A 245 LEU H . 19421 1 1591 . 1 1 136 136 LEU HA H 1 4.010 0.006 . 1 28 . . A 245 LEU HA . 19421 1 1592 . 1 1 136 136 LEU HB2 H 1 1.641 0.015 . 2 24 . . A 245 LEU HB2 . 19421 1 1593 . 1 1 136 136 LEU HB3 H 1 1.739 0.007 . 2 19 . . A 245 LEU HB3 . 19421 1 1594 . 1 1 136 136 LEU HG H 1 1.770 0.006 . 1 15 . . A 245 LEU HG . 19421 1 1595 . 1 1 136 136 LEU HD11 H 1 0.859 0.004 . 2 12 . . A 245 LEU HD11 . 19421 1 1596 . 1 1 136 136 LEU HD12 H 1 0.859 0.004 . 2 12 . . A 245 LEU HD12 . 19421 1 1597 . 1 1 136 136 LEU HD13 H 1 0.859 0.004 . 2 12 . . A 245 LEU HD13 . 19421 1 1598 . 1 1 136 136 LEU HD21 H 1 0.843 0.005 . 2 20 . . A 245 LEU HD21 . 19421 1 1599 . 1 1 136 136 LEU HD22 H 1 0.843 0.005 . 2 20 . . A 245 LEU HD22 . 19421 1 1600 . 1 1 136 136 LEU HD23 H 1 0.843 0.005 . 2 20 . . A 245 LEU HD23 . 19421 1 1601 . 1 1 136 136 LEU C C 13 179.141 0.000 . 1 1 . . A 245 LEU C . 19421 1 1602 . 1 1 136 136 LEU CA C 13 58.606 0.032 . 1 16 . . A 245 LEU CA . 19421 1 1603 . 1 1 136 136 LEU CB C 13 41.110 0.033 . 1 20 . . A 245 LEU CB . 19421 1 1604 . 1 1 136 136 LEU CG C 13 28.054 0.019 . 1 12 . . A 245 LEU CG . 19421 1 1605 . 1 1 136 136 LEU CD1 C 13 24.156 0.022 . 2 8 . . A 245 LEU CD1 . 19421 1 1606 . 1 1 136 136 LEU CD2 C 13 24.011 0.071 . 2 12 . . A 245 LEU CD2 . 19421 1 1607 . 1 1 136 136 LEU N N 15 121.766 0.016 . 1 27 . . A 245 LEU N . 19421 1 1608 . 1 1 137 137 ALA H H 1 8.105 0.004 . 1 31 . . A 246 ALA H . 19421 1 1609 . 1 1 137 137 ALA HA H 1 4.091 0.005 . 1 23 . . A 246 ALA HA . 19421 1 1610 . 1 1 137 137 ALA HB1 H 1 1.518 0.005 . 1 31 . . A 246 ALA HB1 . 19421 1 1611 . 1 1 137 137 ALA HB2 H 1 1.518 0.005 . 1 31 . . A 246 ALA HB2 . 19421 1 1612 . 1 1 137 137 ALA HB3 H 1 1.518 0.005 . 1 31 . . A 246 ALA HB3 . 19421 1 1613 . 1 1 137 137 ALA C C 13 180.846 0.000 . 1 1 . . A 246 ALA C . 19421 1 1614 . 1 1 137 137 ALA CA C 13 55.339 0.037 . 1 16 . . A 246 ALA CA . 19421 1 1615 . 1 1 137 137 ALA CB C 13 17.063 0.035 . 1 13 . . A 246 ALA CB . 19421 1 1616 . 1 1 137 137 ALA N N 15 121.188 0.062 . 1 26 . . A 246 ALA N . 19421 1 1617 . 1 1 138 138 ASN H H 1 8.973 0.005 . 1 32 . . A 247 ASN H . 19421 1 1618 . 1 1 138 138 ASN HA H 1 4.592 0.005 . 1 37 . . A 247 ASN HA . 19421 1 1619 . 1 1 138 138 ASN HB2 H 1 2.904 0.006 . 1 24 . . A 247 ASN HB2 . 19421 1 1620 . 1 1 138 138 ASN HB3 H 1 3.173 0.006 . 1 24 . . A 247 ASN HB3 . 19421 1 1621 . 1 1 138 138 ASN HD21 H 1 9.500 0.005 . 1 15 . . A 247 ASN HD21 . 19421 1 1622 . 1 1 138 138 ASN HD22 H 1 8.794 0.004 . 1 12 . . A 247 ASN HD22 . 19421 1 1623 . 1 1 138 138 ASN C C 13 177.222 0.000 . 1 1 . . A 247 ASN C . 19421 1 1624 . 1 1 138 138 ASN CA C 13 56.445 0.034 . 1 21 . . A 247 ASN CA . 19421 1 1625 . 1 1 138 138 ASN CB C 13 40.427 0.093 . 1 17 . . A 247 ASN CB . 19421 1 1626 . 1 1 138 138 ASN N N 15 117.308 0.020 . 1 27 . . A 247 ASN N . 19421 1 1627 . 1 1 138 138 ASN ND2 N 15 120.651 0.072 . 1 18 . . A 247 ASN ND2 . 19421 1 1628 . 1 1 139 139 ALA H H 1 8.393 0.005 . 1 32 . . A 248 ALA H . 19421 1 1629 . 1 1 139 139 ALA HA H 1 3.865 0.002 . 1 21 . . A 248 ALA HA . 19421 1 1630 . 1 1 139 139 ALA HB1 H 1 1.611 0.005 . 1 43 . . A 248 ALA HB1 . 19421 1 1631 . 1 1 139 139 ALA HB2 H 1 1.611 0.005 . 1 43 . . A 248 ALA HB2 . 19421 1 1632 . 1 1 139 139 ALA HB3 H 1 1.611 0.005 . 1 43 . . A 248 ALA HB3 . 19421 1 1633 . 1 1 139 139 ALA C C 13 180.895 0.000 . 1 1 . . A 248 ALA C . 19421 1 1634 . 1 1 139 139 ALA CA C 13 55.902 0.041 . 1 15 . . A 248 ALA CA . 19421 1 1635 . 1 1 139 139 ALA CB C 13 18.237 0.022 . 1 20 . . A 248 ALA CB . 19421 1 1636 . 1 1 139 139 ALA N N 15 124.315 0.021 . 1 28 . . A 248 ALA N . 19421 1 1637 . 1 1 140 140 VAL H H 1 8.168 0.005 . 1 30 . . A 249 VAL H . 19421 1 1638 . 1 1 140 140 VAL HA H 1 3.583 0.005 . 1 31 . . A 249 VAL HA . 19421 1 1639 . 1 1 140 140 VAL HB H 1 2.197 0.004 . 1 20 . . A 249 VAL HB . 19421 1 1640 . 1 1 140 140 VAL HG11 H 1 0.894 0.003 . 2 25 . . A 249 VAL HG11 . 19421 1 1641 . 1 1 140 140 VAL HG12 H 1 0.894 0.003 . 2 25 . . A 249 VAL HG12 . 19421 1 1642 . 1 1 140 140 VAL HG13 H 1 0.894 0.003 . 2 25 . . A 249 VAL HG13 . 19421 1 1643 . 1 1 140 140 VAL HG21 H 1 1.061 0.006 . 2 34 . . A 249 VAL HG21 . 19421 1 1644 . 1 1 140 140 VAL HG22 H 1 1.061 0.006 . 2 34 . . A 249 VAL HG22 . 19421 1 1645 . 1 1 140 140 VAL HG23 H 1 1.061 0.006 . 2 34 . . A 249 VAL HG23 . 19421 1 1646 . 1 1 140 140 VAL C C 13 179.533 0.000 . 1 1 . . A 249 VAL C . 19421 1 1647 . 1 1 140 140 VAL CA C 13 66.708 0.050 . 1 19 . . A 249 VAL CA . 19421 1 1648 . 1 1 140 140 VAL CB C 13 31.434 0.059 . 1 9 . . A 249 VAL CB . 19421 1 1649 . 1 1 140 140 VAL CG1 C 13 22.822 0.014 . 1 14 . . A 249 VAL CG1 . 19421 1 1650 . 1 1 140 140 VAL CG2 C 13 21.220 0.048 . 1 12 . . A 249 VAL CG2 . 19421 1 1651 . 1 1 140 140 VAL N N 15 120.298 0.025 . 1 25 . . A 249 VAL N . 19421 1 1652 . 1 1 141 141 ARG H H 1 7.570 0.002 . 1 31 . . A 250 ARG H . 19421 1 1653 . 1 1 141 141 ARG HA H 1 4.278 0.007 . 1 25 . . A 250 ARG HA . 19421 1 1654 . 1 1 141 141 ARG HB2 H 1 1.831 0.006 . 2 11 . . A 250 ARG HB2 . 19421 1 1655 . 1 1 141 141 ARG HB3 H 1 1.900 0.011 . 2 6 . . A 250 ARG HB3 . 19421 1 1656 . 1 1 141 141 ARG HG2 H 1 1.099 0.006 . 2 19 . . A 250 ARG HG2 . 19421 1 1657 . 1 1 141 141 ARG HG3 H 1 1.853 0.004 . 2 10 . . A 250 ARG HG3 . 19421 1 1658 . 1 1 141 141 ARG HD2 H 1 3.065 0.005 . 1 22 . . A 250 ARG HD2 . 19421 1 1659 . 1 1 141 141 ARG HD3 H 1 3.065 0.005 . 1 22 . . A 250 ARG HD3 . 19421 1 1660 . 1 1 141 141 ARG HE H 1 6.870 0.001 . 1 11 . . A 250 ARG HE . 19421 1 1661 . 1 1 141 141 ARG C C 13 176.257 0.000 . 1 1 . . A 250 ARG C . 19421 1 1662 . 1 1 141 141 ARG CA C 13 58.005 0.078 . 1 16 . . A 250 ARG CA . 19421 1 1663 . 1 1 141 141 ARG CB C 13 28.896 0.028 . 1 12 . . A 250 ARG CB . 19421 1 1664 . 1 1 141 141 ARG CG C 13 26.171 0.032 . 1 15 . . A 250 ARG CG . 19421 1 1665 . 1 1 141 141 ARG CD C 13 44.189 0.015 . 1 12 . . A 250 ARG CD . 19421 1 1666 . 1 1 141 141 ARG N N 15 116.524 0.016 . 1 27 . . A 250 ARG N . 19421 1 1667 . 1 1 141 141 ARG NE N 15 83.215 0.017 . 1 8 . . A 250 ARG NE . 19421 1 1668 . 1 1 142 142 HIS H H 1 7.196 0.004 . 1 31 . . A 251 HIS H . 19421 1 1669 . 1 1 142 142 HIS HA H 1 4.495 0.004 . 1 16 . . A 251 HIS HA . 19421 1 1670 . 1 1 142 142 HIS HB2 H 1 1.897 0.007 . 1 11 . . A 251 HIS HB2 . 19421 1 1671 . 1 1 142 142 HIS HB3 H 1 3.150 0.005 . 1 16 . . A 251 HIS HB3 . 19421 1 1672 . 1 1 142 142 HIS HD2 H 1 7.419 0.005 . 1 11 . . A 251 HIS HD2 . 19421 1 1673 . 1 1 142 142 HIS HE1 H 1 8.654 0.006 . 1 15 . . A 251 HIS HE1 . 19421 1 1674 . 1 1 142 142 HIS C C 13 173.281 0.000 . 1 1 . . A 251 HIS C . 19421 1 1675 . 1 1 142 142 HIS CA C 13 56.690 0.032 . 1 15 . . A 251 HIS CA . 19421 1 1676 . 1 1 142 142 HIS CB C 13 28.790 0.045 . 1 13 . . A 251 HIS CB . 19421 1 1677 . 1 1 142 142 HIS CD2 C 13 121.178 0.020 . 1 5 . . A 251 HIS CD2 . 19421 1 1678 . 1 1 142 142 HIS CE1 C 13 135.851 0.075 . 1 4 . . A 251 HIS CE1 . 19421 1 1679 . 1 1 142 142 HIS N N 15 115.958 0.013 . 1 27 . . A 251 HIS N . 19421 1 1680 . 1 1 143 143 THR H H 1 7.467 0.004 . 1 26 . . A 252 THR H . 19421 1 1681 . 1 1 143 143 THR HA H 1 4.519 0.005 . 1 24 . . A 252 THR HA . 19421 1 1682 . 1 1 143 143 THR HB H 1 4.189 0.004 . 1 24 . . A 252 THR HB . 19421 1 1683 . 1 1 143 143 THR HG21 H 1 1.270 0.003 . 1 25 . . A 252 THR HG21 . 19421 1 1684 . 1 1 143 143 THR HG22 H 1 1.270 0.003 . 1 25 . . A 252 THR HG22 . 19421 1 1685 . 1 1 143 143 THR HG23 H 1 1.270 0.003 . 1 25 . . A 252 THR HG23 . 19421 1 1686 . 1 1 143 143 THR CA C 13 60.772 0.024 . 1 14 . . A 252 THR CA . 19421 1 1687 . 1 1 143 143 THR CB C 13 70.092 0.043 . 1 12 . . A 252 THR CB . 19421 1 1688 . 1 1 143 143 THR CG2 C 13 20.616 0.041 . 1 14 . . A 252 THR CG2 . 19421 1 1689 . 1 1 143 143 THR N N 15 118.184 0.044 . 1 24 . . A 252 THR N . 19421 1 1690 . 1 1 144 144 PRO HA H 1 4.213 0.003 . 1 25 . . A 253 PRO HA . 19421 1 1691 . 1 1 144 144 PRO HB2 H 1 1.891 0.003 . 2 16 . . A 253 PRO HB2 . 19421 1 1692 . 1 1 144 144 PRO HB3 H 1 2.226 0.003 . 2 25 . . A 253 PRO HB3 . 19421 1 1693 . 1 1 144 144 PRO HG2 H 1 1.953 0.004 . 2 11 . . A 253 PRO HG2 . 19421 1 1694 . 1 1 144 144 PRO HG3 H 1 2.006 0.003 . 2 13 . . A 253 PRO HG3 . 19421 1 1695 . 1 1 144 144 PRO HD2 H 1 3.702 0.004 . 2 22 . . A 253 PRO HD2 . 19421 1 1696 . 1 1 144 144 PRO HD3 H 1 3.816 0.005 . 2 25 . . A 253 PRO HD3 . 19421 1 1697 . 1 1 144 144 PRO CA C 13 64.958 0.012 . 1 16 . . A 253 PRO CA . 19421 1 1698 . 1 1 144 144 PRO CB C 13 32.150 0.031 . 1 24 . . A 253 PRO CB . 19421 1 1699 . 1 1 144 144 PRO CG C 13 27.293 0.022 . 1 14 . . A 253 PRO CG . 19421 1 1700 . 1 1 144 144 PRO CD C 13 50.900 0.018 . 1 17 . . A 253 PRO CD . 19421 1 1701 . 2 2 1 1 SER HB2 H 1 7.770 0.006 . 1 14 . . . 501 SER HB . 19421 1 1702 . 2 2 1 1 SER HB3 H 1 7.770 0.006 . 1 14 . . . 501 SER HB . 19421 1 1703 . 2 2 2 2 BB9 HB H 1 8.552 0.016 . 1 10 . . . 502 BB9 HB . 19421 1 1704 . 2 2 3 3 VAL H H 1 8.338 0.006 . 1 11 . . . 503 VAL HN . 19421 1 1705 . 2 2 3 3 VAL HA H 1 4.632 0.008 . 1 10 . . . 503 VAL HA . 19421 1 1706 . 2 2 3 3 VAL HB H 1 2.544 0.012 . 1 7 . . . 503 VAL HB . 19421 1 1707 . 2 2 3 3 VAL HG11 H 1 2.422 0.016 . 2 8 . . . 503 VAL HG11 . 19421 1 1708 . 2 2 3 3 VAL HG12 H 1 2.422 0.016 . 2 8 . . . 503 VAL HG12 . 19421 1 1709 . 2 2 3 3 VAL HG13 H 1 2.422 0.016 . 2 8 . . . 503 VAL HG13 . 19421 1 1710 . 2 2 3 3 VAL HG21 H 1 1.454 0.010 . 2 28 . . . 503 VAL HG21 . 19421 1 1711 . 2 2 3 3 VAL HG22 H 1 1.454 0.010 . 2 28 . . . 503 VAL HG22 . 19421 1 1712 . 2 2 3 3 VAL HG23 H 1 1.454 0.010 . 2 28 . . . 503 VAL HG23 . 19421 1 1713 . 2 2 4 4 GLY H H 1 7.320 0.008 . 1 14 . . . 504 GLY HN . 19421 1 1714 . 2 2 4 4 GLY HA2 H 1 1.786 0.009 . 2 6 . . . 504 GLY HA2 . 19421 1 1715 . 2 2 4 4 GLY HA3 H 1 2.436 0.014 . 2 7 . . . 504 GLY HA3 . 19421 1 1716 . 2 2 5 5 MOZ H61 H 1 1.451 0.003 . 2 8 . . . 505 MOZ H61 . 19421 1 1717 . 2 2 5 5 MOZ H62 H 1 1.451 0.003 . 2 8 . . . 505 MOZ H62 . 19421 1 1718 . 2 2 5 5 MOZ H63 H 1 1.451 0.003 . 2 8 . . . 505 MOZ H63 . 19421 1 1719 . 2 2 6 6 ALA H H 1 7.471 0.005 . 1 8 . . . 506 ALA HN . 19421 1 1720 . 2 2 6 6 ALA HA H 1 5.197 0.006 . 1 12 . . . 506 ALA HA . 19421 1 1721 . 2 2 6 6 ALA HB1 H 1 1.088 0.008 . 1 15 . . . 506 ALA HB1 . 19421 1 1722 . 2 2 6 6 ALA HB2 H 1 1.088 0.008 . 1 15 . . . 506 ALA HB2 . 19421 1 1723 . 2 2 6 6 ALA HB3 H 1 1.088 0.008 . 1 15 . . . 506 ALA HB3 . 19421 1 1724 . 2 2 7 7 BB9 HB H 1 8.181 0.008 . 1 20 . . . 507 BB9 HB . 19421 1 1725 . 2 2 8 8 ALA H H 1 7.891 0.009 . 1 6 . . . 508 ALA HN . 19421 1 1726 . 2 2 8 8 ALA HA H 1 5.507 0.005 . 1 18 . . . 508 ALA HA . 19421 1 1727 . 2 2 8 8 ALA HB1 H 1 0.985 0.016 . 1 34 . . . 508 ALA HB1 . 19421 1 1728 . 2 2 8 8 ALA HB2 H 1 0.985 0.016 . 1 34 . . . 508 ALA HB2 . 19421 1 1729 . 2 2 8 8 ALA HB3 H 1 0.985 0.016 . 1 34 . . . 508 ALA HB3 . 19421 1 1730 . 2 2 9 9 MOZ H61 H 1 1.532 0.003 . 2 8 . . . 509 MOZ H61 . 19421 1 1731 . 2 2 9 9 MOZ H62 H 1 1.532 0.003 . 2 8 . . . 509 MOZ H62 . 19421 1 1732 . 2 2 9 9 MOZ H63 H 1 1.532 0.003 . 2 8 . . . 509 MOZ H63 . 19421 1 1733 . 2 2 10 10 MH7 HB H 1 7.669 0.008 . 1 22 . . . 510 MH7 HB . 19421 1 1734 . 2 2 11 11 DHA H H 1 5.943 0.008 . 1 22 . . . 511 ALA H . 19421 1 1735 . 2 2 11 11 DHA HB1 H 1 2.837 0.001 . 1 3 . . . 511 ALA HB1 . 19421 1 1736 . 2 2 11 11 DHA HB2 H 1 2.553 0.004 . 1 4 . . . 511 ALA HB2 . 19421 1 1737 . 2 2 12 12 NH2 HN1 H 1 7.322 0.007 . 2 9 . . . 512 NH2 HN1 . 19421 1 stop_ save_