data_34720 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34720 _Entry.Title ; Solution structure of thanatin-like derivative 4 in complex with E.coli LptA mutant Q62L ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-31 _Entry.Accession_date 2022-03-31 _Entry.Last_release_date 2022-04-27 _Entry.Original_release_date 2022-04-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 K. Moehle K. . . . 34720 2 O. Zerbe O. . . . 34720 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 34720 'STRUCTURE FROM CYANA 3.98.11' . 34720 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34720 spectral_peak_list 1 34720 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 467 34720 '15N chemical shifts' 117 34720 '1H chemical shifts' 866 34720 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 . . 2023-05-30 . original BMRB . 34720 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ZED 'BMRB Entry Tracking System' 34720 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34720 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37224246 _Citation.DOI 10.1126/sciadv.adg3683 _Citation.Full_citation . _Citation.Title ; Peptidomimetic antibiotics disrupt the lipopolysaccharide transport bridge of drug-resistant Enterobacteriaceae. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 eadg3683 _Citation.Page_last eadg3683 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Schuster M. . . . 34720 1 2 E. Brabet E. . . . 34720 1 3 K. Oi K. K. . . 34720 1 4 N. Desjonqueres N. . . . 34720 1 5 K. Moehle K. . . . 34720 1 6 K. 'Le Poupon' K. . . . 34720 1 7 S. Hell S. . . . 34720 1 8 S. Gable S. . . . 34720 1 9 V. Rithie V. . . . 34720 1 10 S. Dillinger S. . . . 34720 1 11 P. Zbinden P. . . . 34720 1 12 A. Luther A. . . . 34720 1 13 C. Li C. . . . 34720 1 14 S. Stiegeler S. . . . 34720 1 15 C. D'Arco C. . . . 34720 1 16 H. Locher H. . . . 34720 1 17 T. Remus T. . . . 34720 1 18 S. DiMaio S. . . . 34720 1 19 P. Motta P. . . . 34720 1 20 A. Wach A. . . . 34720 1 21 F. Jung F. . . . 34720 1 22 G. Upert G. . . . 34720 1 23 D. Obrecht D. . . . 34720 1 24 M. Benghezal M. . . . 34720 1 25 O. Zerbe O. . . . 34720 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34720 _Assembly.ID 1 _Assembly.Name 'Lipopolysaccharide export system protein LptA, Thanatin-like derivative' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 34720 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34720 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34720 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; VTGDTDQPIHIESDQQSLDM QGNVVTFTGNVIVTLGTIKI NADKVVVTRPGGEQGKEVID GYGKPATFYQMQDNGKPVEG HASQMHYELAKDFVVLTGNA YLQQVDSNIKGDKITYLV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12853.328 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The sequence doesnt contain the signaling sequence (Residues 1-27 from UNIPROT entry P0ADV1). The first residue is numbered 28. The expressed construct is 28-159. Deposited are coordinates for the structured part containing residues 28-145. ; _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 28 VAL . 34720 1 2 29 THR . 34720 1 3 30 GLY . 34720 1 4 31 ASP . 34720 1 5 32 THR . 34720 1 6 33 ASP . 34720 1 7 34 GLN . 34720 1 8 35 PRO . 34720 1 9 36 ILE . 34720 1 10 37 HIS . 34720 1 11 38 ILE . 34720 1 12 39 GLU . 34720 1 13 40 SER . 34720 1 14 41 ASP . 34720 1 15 42 GLN . 34720 1 16 43 GLN . 34720 1 17 44 SER . 34720 1 18 45 LEU . 34720 1 19 46 ASP . 34720 1 20 47 MET . 34720 1 21 48 GLN . 34720 1 22 49 GLY . 34720 1 23 50 ASN . 34720 1 24 51 VAL . 34720 1 25 52 VAL . 34720 1 26 53 THR . 34720 1 27 54 PHE . 34720 1 28 55 THR . 34720 1 29 56 GLY . 34720 1 30 57 ASN . 34720 1 31 58 VAL . 34720 1 32 59 ILE . 34720 1 33 60 VAL . 34720 1 34 61 THR . 34720 1 35 62 LEU . 34720 1 36 63 GLY . 34720 1 37 64 THR . 34720 1 38 65 ILE . 34720 1 39 66 LYS . 34720 1 40 67 ILE . 34720 1 41 68 ASN . 34720 1 42 69 ALA . 34720 1 43 70 ASP . 34720 1 44 71 LYS . 34720 1 45 72 VAL . 34720 1 46 73 VAL . 34720 1 47 74 VAL . 34720 1 48 75 THR . 34720 1 49 76 ARG . 34720 1 50 77 PRO . 34720 1 51 78 GLY . 34720 1 52 79 GLY . 34720 1 53 80 GLU . 34720 1 54 81 GLN . 34720 1 55 82 GLY . 34720 1 56 83 LYS . 34720 1 57 84 GLU . 34720 1 58 85 VAL . 34720 1 59 86 ILE . 34720 1 60 87 ASP . 34720 1 61 88 GLY . 34720 1 62 89 TYR . 34720 1 63 90 GLY . 34720 1 64 91 LYS . 34720 1 65 92 PRO . 34720 1 66 93 ALA . 34720 1 67 94 THR . 34720 1 68 95 PHE . 34720 1 69 96 TYR . 34720 1 70 97 GLN . 34720 1 71 98 MET . 34720 1 72 99 GLN . 34720 1 73 100 ASP . 34720 1 74 101 ASN . 34720 1 75 102 GLY . 34720 1 76 103 LYS . 34720 1 77 104 PRO . 34720 1 78 105 VAL . 34720 1 79 106 GLU . 34720 1 80 107 GLY . 34720 1 81 108 HIS . 34720 1 82 109 ALA . 34720 1 83 110 SER . 34720 1 84 111 GLN . 34720 1 85 112 MET . 34720 1 86 113 HIS . 34720 1 87 114 TYR . 34720 1 88 115 GLU . 34720 1 89 116 LEU . 34720 1 90 117 ALA . 34720 1 91 118 LYS . 34720 1 92 119 ASP . 34720 1 93 120 PHE . 34720 1 94 121 VAL . 34720 1 95 122 VAL . 34720 1 96 123 LEU . 34720 1 97 124 THR . 34720 1 98 125 GLY . 34720 1 99 126 ASN . 34720 1 100 127 ALA . 34720 1 101 128 TYR . 34720 1 102 129 LEU . 34720 1 103 130 GLN . 34720 1 104 131 GLN . 34720 1 105 132 VAL . 34720 1 106 133 ASP . 34720 1 107 134 SER . 34720 1 108 135 ASN . 34720 1 109 136 ILE . 34720 1 110 137 LYS . 34720 1 111 138 GLY . 34720 1 112 139 ASP . 34720 1 113 140 LYS . 34720 1 114 141 ILE . 34720 1 115 142 THR . 34720 1 116 143 TYR . 34720 1 117 144 LEU . 34720 1 118 145 VAL . 34720 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 . VAL 1 1 34720 1 . THR 2 2 34720 1 . GLY 3 3 34720 1 . ASP 4 4 34720 1 . THR 5 5 34720 1 . ASP 6 6 34720 1 . GLN 7 7 34720 1 . PRO 8 8 34720 1 . ILE 9 9 34720 1 . HIS 10 10 34720 1 . ILE 11 11 34720 1 . GLU 12 12 34720 1 . SER 13 13 34720 1 . ASP 14 14 34720 1 . GLN 15 15 34720 1 . GLN 16 16 34720 1 . SER 17 17 34720 1 . LEU 18 18 34720 1 . ASP 19 19 34720 1 . MET 20 20 34720 1 . GLN 21 21 34720 1 . GLY 22 22 34720 1 . ASN 23 23 34720 1 . VAL 24 24 34720 1 . VAL 25 25 34720 1 . THR 26 26 34720 1 . PHE 27 27 34720 1 . THR 28 28 34720 1 . GLY 29 29 34720 1 . ASN 30 30 34720 1 . VAL 31 31 34720 1 . ILE 32 32 34720 1 . VAL 33 33 34720 1 . THR 34 34 34720 1 . LEU 35 35 34720 1 . GLY 36 36 34720 1 . THR 37 37 34720 1 . ILE 38 38 34720 1 . LYS 39 39 34720 1 . ILE 40 40 34720 1 . ASN 41 41 34720 1 . ALA 42 42 34720 1 . ASP 43 43 34720 1 . LYS 44 44 34720 1 . VAL 45 45 34720 1 . VAL 46 46 34720 1 . VAL 47 47 34720 1 . THR 48 48 34720 1 . ARG 49 49 34720 1 . PRO 50 50 34720 1 . GLY 51 51 34720 1 . GLY 52 52 34720 1 . GLU 53 53 34720 1 . GLN 54 54 34720 1 . GLY 55 55 34720 1 . LYS 56 56 34720 1 . GLU 57 57 34720 1 . VAL 58 58 34720 1 . ILE 59 59 34720 1 . ASP 60 60 34720 1 . GLY 61 61 34720 1 . TYR 62 62 34720 1 . GLY 63 63 34720 1 . LYS 64 64 34720 1 . PRO 65 65 34720 1 . ALA 66 66 34720 1 . THR 67 67 34720 1 . PHE 68 68 34720 1 . TYR 69 69 34720 1 . GLN 70 70 34720 1 . MET 71 71 34720 1 . GLN 72 72 34720 1 . ASP 73 73 34720 1 . ASN 74 74 34720 1 . GLY 75 75 34720 1 . LYS 76 76 34720 1 . PRO 77 77 34720 1 . VAL 78 78 34720 1 . GLU 79 79 34720 1 . GLY 80 80 34720 1 . HIS 81 81 34720 1 . ALA 82 82 34720 1 . SER 83 83 34720 1 . GLN 84 84 34720 1 . MET 85 85 34720 1 . HIS 86 86 34720 1 . TYR 87 87 34720 1 . GLU 88 88 34720 1 . LEU 89 89 34720 1 . ALA 90 90 34720 1 . LYS 91 91 34720 1 . ASP 92 92 34720 1 . PHE 93 93 34720 1 . VAL 94 94 34720 1 . VAL 95 95 34720 1 . LEU 96 96 34720 1 . THR 97 97 34720 1 . GLY 98 98 34720 1 . ASN 99 99 34720 1 . ALA 100 100 34720 1 . TYR 101 101 34720 1 . LEU 102 102 34720 1 . GLN 103 103 34720 1 . GLN 104 104 34720 1 . VAL 105 105 34720 1 . ASP 106 106 34720 1 . SER 107 107 34720 1 . ASN 108 108 34720 1 . ILE 109 109 34720 1 . LYS 110 110 34720 1 . GLY 111 111 34720 1 . ASP 112 112 34720 1 . LYS 113 113 34720 1 . ILE 114 114 34720 1 . THR 115 115 34720 1 . TYR 116 116 34720 1 . LEU 117 117 34720 1 . VAL 118 118 34720 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34720 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; XXITYXNRXTXKCXRY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2007.387 _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 1 206 EU0 . 34720 2 2 207 HYP . 34720 2 3 208 ILE . 34720 2 4 209 THR . 34720 2 5 210 TYR . 34720 2 6 211 LE1 . 34720 2 7 212 ASN . 34720 2 8 213 ARG . 34720 2 9 214 DAB . 34720 2 10 215 THR . 34720 2 11 216 4FO . 34720 2 12 217 LYS . 34720 2 13 218 CYS . 34720 2 14 219 DAB . 34720 2 15 220 ARG . 34720 2 16 221 TYR . 34720 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 . EU0 1 1 34720 2 . HYP 2 2 34720 2 . ILE 3 3 34720 2 . THR 4 4 34720 2 . TYR 5 5 34720 2 . LE1 6 6 34720 2 . ASN 7 7 34720 2 . ARG 8 8 34720 2 . DAB 9 9 34720 2 . THR 10 10 34720 2 . 4FO 11 11 34720 2 . LYS 12 12 34720 2 . CYS 13 13 34720 2 . DAB 14 14 34720 2 . ARG 15 15 34720 2 . TYR 16 16 34720 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 34720 _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 $entity_1 . 83333 organism . 'Escherichia coli K-12' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . 'lptA, yhbN, b3200, JW3167' . 34720 1 2 2 $entity_2 . 29025 organism . 'Podisus maculiventris' 'spined soldier bug' . . Eukaryota Metazoa Podisus maculiventris . . . . . . . . . . . . . 34720 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 34720 _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 $entity_1 . 'recombinant technology' 'Escherichia coli BL21' . . 511693 . . k-12 . . . . . . . . . 34720 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34720 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4FO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4FO _Chem_comp.Entry_ID 34720 _Chem_comp.ID 4FO _Chem_comp.Provenance PDB _Chem_comp.Name '(2R)-2,4-diaminobutanoic acid' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code 4FO _Chem_comp.PDB_code 4FO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4FO _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 34720 4FO C(CN)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34720 4FO InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1 InChI InChI 1.03 34720 4FO NC(CCN)C(=O)O SMILES ACDLabs 12.01 34720 4FO NCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34720 4FO NCC[CH](N)C(O)=O SMILES CACTVS 3.385 34720 4FO OGNSCSPNOLGXSM-GSVOUGTGSA-N InChIKey InChI 1.03 34720 4FO 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 '(2R)-2,4-bis(azanyl)butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34720 4FO '(2R)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34720 4FO 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 N N . . . . . . . . . . -0.193 1.763 0.299 1 . 34720 4FO CA CA CA CA . C . . R 0 . . . 1 N N . . . . . . . . . . -0.274 0.310 0.502 2 . 34720 4FO C C C C . C . . N 0 . . . 1 N N . . . . . . . . . . -1.597 -0.196 -0.012 3 . 34720 4FO O O O O . O . . N 0 . . . 1 N N . . . . . . . . . . -2.230 0.462 -0.803 4 . 34720 4FO CB CB CB CB . C . . N 0 . . . 1 N N . . . . . . . . . . 0.864 -0.375 -0.257 5 . 34720 4FO CG CG CG CG . C . . N 0 . . . 1 N N . . . . . . . . . . 2.205 0.045 0.348 6 . 34720 4FO NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . . . . . . . 3.298 -0.613 -0.381 7 . 34720 4FO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.072 -1.379 0.410 8 . 34720 4FO H H H H . H . . N 0 . . . 1 N N . . . . . . . . . . 0.657 2.136 0.694 9 . 34720 4FO H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . . . . . . . -0.271 1.996 -0.679 10 . 34720 4FO HA HA HA HA . H . . N 0 . . . 1 N N . . . . . . . . . . -0.188 0.087 1.566 11 . 34720 4FO HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.753 -1.456 -0.180 12 . 34720 4FO HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.830 -0.080 -1.306 13 . 34720 4FO HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.316 1.126 0.271 14 . 34720 4FO HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.239 -0.250 1.396 15 . 34720 4FO HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 N N . . . . . . . . . . 3.250 -0.407 -1.368 16 . 34720 4FO HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . . . . . . . 4.195 -0.352 -0.001 17 . 34720 4FO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -2.925 -1.662 0.052 18 . 34720 4FO 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 CG NZ N N 1 . 34720 4FO 2 . SING CG CB N N 2 . 34720 4FO 3 . SING N CA N N 3 . 34720 4FO 4 . SING CA CB N N 4 . 34720 4FO 5 . SING CA C N N 5 . 34720 4FO 6 . DOUB C O N N 6 . 34720 4FO 7 . SING C OXT N N 7 . 34720 4FO 8 . SING N H N N 8 . 34720 4FO 9 . SING N H1 N N 9 . 34720 4FO 10 . SING CA HA N N 10 . 34720 4FO 11 . SING CB HB2 N N 11 . 34720 4FO 12 . SING CB HB3 N N 12 . 34720 4FO 13 . SING CG HG3 N N 13 . 34720 4FO 14 . SING CG HG2 N N 14 . 34720 4FO 15 . SING NZ HZ3 N N 15 . 34720 4FO 16 . SING NZ HZ2 N N 16 . 34720 4FO 17 . SING OXT HXT N N 17 . 34720 4FO stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 34720 _Chem_comp.ID DAB _Chem_comp.Provenance PDB _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DAB _Chem_comp.PDB_code DAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4H _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 C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34720 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34720 DAB InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 34720 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34720 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 34720 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 34720 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 34720 DAB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34720 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34720 DAB 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 N N . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 34720 DAB CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 34720 DAB C C C C . C . . N 0 . . . 1 N N . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 34720 DAB O O O O . O . . N 0 . . . 1 N N . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 34720 DAB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 34720 DAB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 34720 DAB ND ND ND ND . N . . N 0 . . . 1 N N . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 34720 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 34720 DAB H H H 1HN . H . . N 0 . . . 1 N N . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 34720 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 34720 DAB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 34720 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 34720 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 34720 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 34720 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 34720 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 N N . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 34720 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 N N . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 34720 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 34720 DAB 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 N N 1 . 34720 DAB 2 . SING N H N N 2 . 34720 DAB 3 . SING N H2 N N 3 . 34720 DAB 4 . SING CA C N N 4 . 34720 DAB 5 . SING CA CB N N 5 . 34720 DAB 6 . SING CA HA N N 6 . 34720 DAB 7 . DOUB C O N N 7 . 34720 DAB 8 . SING C OXT N N 8 . 34720 DAB 9 . SING CB CG N N 9 . 34720 DAB 10 . SING CB HB2 N N 10 . 34720 DAB 11 . SING CB HB3 N N 11 . 34720 DAB 12 . SING CG ND N N 12 . 34720 DAB 13 . SING CG HG2 N N 13 . 34720 DAB 14 . SING CG HG3 N N 14 . 34720 DAB 15 . SING ND HD1 N N 15 . 34720 DAB 16 . SING ND HD2 N N 16 . 34720 DAB 17 . SING OXT HXT N N 17 . 34720 DAB stop_ save_ save_chem_comp_EU0 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EU0 _Chem_comp.Entry_ID 34720 _Chem_comp.ID EU0 _Chem_comp.Provenance . _Chem_comp.Name 1-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]guanidine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code EU0 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C6 H14 N3 O2 1' _Chem_comp.Formula_weight 160.194 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 34720 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _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 . _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 C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 34720 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34720 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 34720 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 34720 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 34720 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 34720 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 34720 HYP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34720 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 34720 HYP 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 N N . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 34720 HYP CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 34720 HYP C C C C . C . . N 0 . . . 1 N N . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 34720 HYP O O O O . O . . N 0 . . . 1 N N . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 34720 HYP CB CB CB CB . C . . N 0 . . . 1 N N . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 34720 HYP CG CG CG CG . C . . R 0 . . . 1 N N . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 34720 HYP CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 34720 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 N N . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 34720 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 34720 HYP H H H H . H . . N 0 . . . 1 N Y . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 34720 HYP HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 34720 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 34720 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 34720 HYP HG HG HG HG . H . . N 0 . . . 1 N N . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 34720 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 N N . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 34720 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 N N . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 34720 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 N N . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 34720 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 34720 HYP 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 N N 1 . 34720 HYP 2 . SING N CD N N 2 . 34720 HYP 3 . SING N H N N 3 . 34720 HYP 4 . SING CA C N N 4 . 34720 HYP 5 . SING CA CB N N 5 . 34720 HYP 6 . SING CA HA N N 6 . 34720 HYP 7 . DOUB C O N N 7 . 34720 HYP 8 . SING C OXT N N 8 . 34720 HYP 9 . SING CB CG N N 9 . 34720 HYP 10 . SING CB HB2 N N 10 . 34720 HYP 11 . SING CB HB3 N N 11 . 34720 HYP 12 . SING CG CD N N 12 . 34720 HYP 13 . SING CG OD1 N N 13 . 34720 HYP 14 . SING CG HG N N 14 . 34720 HYP 15 . SING CD HD22 N N 15 . 34720 HYP 16 . SING CD HD23 N N 16 . 34720 HYP 17 . SING OD1 HD1 N N 17 . 34720 HYP 18 . SING OXT HXT N N 18 . 34720 HYP stop_ save_ save_chem_comp_LE1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LE1 _Chem_comp.Entry_ID 34720 _Chem_comp.ID LE1 _Chem_comp.Provenance PDB _Chem_comp.Name 3-sulfanyl-L-valine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code LE1 _Chem_comp.PDB_code LE1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LE1 _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID VAL _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 L-LE1ICILLAMINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2 S' _Chem_comp.Formula_weight 149.211 _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 . _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 CC(C)(C(C(=O)O)N)S SMILES 'OpenEye OEToolkits' 1.5.0 34720 LE1 CC(C)(S)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34720 LE1 CC(C)(S)[CH](N)C(O)=O SMILES CACTVS 3.341 34720 LE1 CC(C)([C@@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34720 LE1 InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 InChI InChI 1.03 34720 LE1 O=C(O)C(N)C(S)(C)C SMILES ACDLabs 10.04 34720 LE1 VVNCNSJFMMFHPL-GSVOUGTGSA-N InChIKey InChI 1.03 34720 LE1 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 '(2R)-2-amino-3-methyl-3-sulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34720 LE1 3-sulfanyl-L-valine 'SYSTEMATIC NAME' ACDLabs 10.04 34720 LE1 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 O O O O . O . . N 0 . . . 1 N N . . . . 12.964 . -6.029 . 9.096 . 2.327 -0.737 0.583 1 . 34720 LE1 C C C C . C . . N 0 . . . 1 N N . . . . 11.736 . -6.156 . 9.121 . 1.707 -0.024 -0.170 2 . 34720 LE1 CA CA CA CA . C . . R 0 . . . 1 N N . . . . 10.865 . -4.964 . 8.835 . 0.326 -0.422 -0.620 3 . 34720 LE1 N N N N . N . . N 0 . . . 1 N N . . . . 9.630 . -5.346 . 8.129 . 0.145 -1.867 -0.424 4 . 34720 LE1 CB CB CB CB . C . . N 0 . . . 1 N N . . . . 10.581 . -4.166 . 10.121 . -0.717 0.338 0.201 5 . 34720 LE1 C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 11.873 . -3.591 . 10.657 . -0.546 -0.001 1.683 6 . 34720 LE1 C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 9.913 . -5.026 . 11.171 . -0.529 1.843 -0.003 7 . 34720 LE1 SG SG SG SG . S . . N 0 . . . 1 N N . . . . 9.476 . -2.825 . 9.724 . -2.381 -0.142 -0.340 8 . 34720 LE1 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 11.148 . -7.425 . 9.420 . 2.248 1.127 -0.602 9 . 34720 LE1 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 11.418 . -4.299 . 8.155 . 0.204 -0.181 -1.676 10 . 34720 LE1 HN HN HN HN . H . . N 0 . . . 1 N N . . . . 8.882 . -5.433 . 8.787 . 0.780 -2.393 -1.005 11 . 34720 LE1 HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 9.401 . -4.644 . 7.455 . 0.253 -2.116 0.548 12 . 34720 LE1 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 12.584 . -3.451 . 9.829 . 0.454 0.288 2.009 13 . 34720 LE1 H9A H9A H9A H9A . H . . N 0 . . . 1 N N . . . . 11.672 . -2.621 . 11.135 . -1.289 0.541 2.268 14 . 34720 LE1 H9B H9B H9B H9B . H . . N 0 . . . 1 N N . . . . 12.303 . -4.283 . 11.397 . -0.680 -1.072 1.829 15 . 34720 LE1 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 9.751 . -6.037 . 10.769 . -0.651 2.084 -1.059 16 . 34720 LE1 H8A H8A H8A H8A . H . . N 0 . . . 1 N N . . . . 10.557 . -5.084 . 12.061 . -1.272 2.385 0.582 17 . 34720 LE1 H8B H8B H8B H8B . H . . N 0 . . . 1 N N . . . . 8.945 . -4.582 . 11.447 . 0.470 2.131 0.322 18 . 34720 LE1 HSG HSG HSG HSG . H . . N 0 . . . 1 N N . . . . 9.207 . -2.151 . 10.802 . -3.181 0.592 0.454 19 . 34720 LE1 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 11.834 . -8.064 . 9.575 . 3.135 1.342 -0.282 20 . 34720 LE1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O C N N 1 . 34720 LE1 2 . SING C OXT N N 2 . 34720 LE1 3 . SING CA C N N 3 . 34720 LE1 4 . SING CA CB N N 4 . 34720 LE1 5 . SING CA HA N N 5 . 34720 LE1 6 . SING N CA N N 6 . 34720 LE1 7 . SING N HN N N 7 . 34720 LE1 8 . SING N HNA N N 8 . 34720 LE1 9 . SING CB C9 N N 9 . 34720 LE1 10 . SING CB C8 N N 10 . 34720 LE1 11 . SING C9 H9 N N 11 . 34720 LE1 12 . SING C9 H9A N N 12 . 34720 LE1 13 . SING C9 H9B N N 13 . 34720 LE1 14 . SING C8 H8 N N 14 . 34720 LE1 15 . SING C8 H8A N N 15 . 34720 LE1 16 . SING C8 H8B N N 16 . 34720 LE1 17 . SING SG CB N N 17 . 34720 LE1 18 . SING SG HSG N N 18 . 34720 LE1 19 . SING OXT HXT N N 19 . 34720 LE1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34720 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 300 uM [U-13C; U-15N] Lipopolysaccharide export system protein LptA, 20 mM sodium phosphate, 150 mM sodium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'Lipopolysaccharide export system protein LptA' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 300 . . uM 10 . . . 34720 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34720 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34720 1 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 34720 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 150 10 mM 34720 1 pH 7.0 0.1 pH 34720 1 pressure 1 0.01 atm 34720 1 temperature 298 0.2 K 34720 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34720 _Software.ID 1 _Software.Type . _Software.Name MOE _Software.Version 2019.01 _Software.DOI . _Software.Details ; Chemical Computing Group ULC, 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2022. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Chemical Computing Group ULC.' . . 34720 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34720 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34720 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34720 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34720 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34720 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34720 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34720 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34720 _Software.ID 4 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34720 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34720 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34720 _Software.ID 5 _Software.Type . _Software.Name TopSpin _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34720 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34720 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34720 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34720 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34720 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 700 . . . 34720 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 34720 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 34720 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34720 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34720 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34720 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34720 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34720 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34720 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34720 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34720 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34720 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34720 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34720 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.000 internal indirect 0.25144954 . . . . . 34720 1 H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . 34720 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.10132900 . . . . . 34720 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34720 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 1 '2D 1H-15N HSQC' . . . 34720 1 2 '2D 1H-13C HSQC aliphatic' . . . 34720 1 3 '2D 1H-13C HSQC aromatic' . . . 34720 1 4 '3D HNCO' . . . 34720 1 5 '3D HN(COCA)CB' . . . 34720 1 6 '3D HNCACB' . . . 34720 1 7 '3D 1H-15N NOESY' . . . 34720 1 8 '3D 1H-13C NOESY aliphatic' . . . 34720 1 9 '3D 1H-13C NOESY aromatic' . . . 34720 1 10 '3D HCCH-TOCSY' . . . 34720 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 1 1 VAL HA H 1 4.244 0.020 . . . . . . A 28 VAL HA . 34720 1 2 . 1 . 1 1 1 VAL HB H 1 2.126 0.020 . . . . . . A 28 VAL HB . 34720 1 3 . 1 . 1 1 1 VAL HG11 H 1 0.929 0.020 . . . . . . A 28 VAL HG11 . 34720 1 4 . 1 . 1 1 1 VAL HG12 H 1 0.929 0.020 . . . . . . A 28 VAL HG12 . 34720 1 5 . 1 . 1 1 1 VAL HG13 H 1 0.929 0.020 . . . . . . A 28 VAL HG13 . 34720 1 6 . 1 . 1 1 1 VAL HG21 H 1 0.929 0.020 . . . . . . A 28 VAL HG21 . 34720 1 7 . 1 . 1 1 1 VAL HG22 H 1 0.929 0.020 . . . . . . A 28 VAL HG22 . 34720 1 8 . 1 . 1 1 1 VAL HG23 H 1 0.929 0.020 . . . . . . A 28 VAL HG23 . 34720 1 9 . 1 . 1 1 1 VAL CA C 13 62.448 0.300 . . . . . . A 28 VAL CA . 34720 1 10 . 1 . 1 1 1 VAL CB C 13 32.795 0.300 . . . . . . A 28 VAL CB . 34720 1 11 . 1 . 1 1 1 VAL CG1 C 13 20.131 0.300 . . . . . . A 28 VAL CG1 . 34720 1 12 . 1 . 1 1 1 VAL CG2 C 13 21.144 0.300 . . . . . . A 28 VAL CG2 . 34720 1 13 . 1 . 1 2 2 THR H H 1 8.298 0.020 . . . . . . A 29 THR H . 34720 1 14 . 1 . 1 2 2 THR HA H 1 4.346 0.020 . . . . . . A 29 THR HA . 34720 1 15 . 1 . 1 2 2 THR HB H 1 4.184 0.020 . . . . . . A 29 THR HB . 34720 1 16 . 1 . 1 2 2 THR HG21 H 1 1.163 0.020 . . . . . . A 29 THR HG21 . 34720 1 17 . 1 . 1 2 2 THR HG22 H 1 1.163 0.020 . . . . . . A 29 THR HG22 . 34720 1 18 . 1 . 1 2 2 THR HG23 H 1 1.163 0.020 . . . . . . A 29 THR HG23 . 34720 1 19 . 1 . 1 2 2 THR C C 13 174.950 0.300 . . . . . . A 29 THR C . 34720 1 20 . 1 . 1 2 2 THR CA C 13 62.038 0.300 . . . . . . A 29 THR CA . 34720 1 21 . 1 . 1 2 2 THR CB C 13 69.771 0.300 . . . . . . A 29 THR CB . 34720 1 22 . 1 . 1 2 2 THR CG2 C 13 21.513 0.300 . . . . . . A 29 THR CG2 . 34720 1 23 . 1 . 1 2 2 THR N N 15 117.068 0.300 . . . . . . A 29 THR N . 34720 1 24 . 1 . 1 3 3 GLY H H 1 8.415 0.020 . . . . . . A 30 GLY H . 34720 1 25 . 1 . 1 3 3 GLY HA2 H 1 3.928 0.020 . . . . . . A 30 GLY HA2 . 34720 1 26 . 1 . 1 3 3 GLY HA3 H 1 3.928 0.020 . . . . . . A 30 GLY HA3 . 34720 1 27 . 1 . 1 3 3 GLY C C 13 173.916 0.300 . . . . . . A 30 GLY C . 34720 1 28 . 1 . 1 3 3 GLY CA C 13 45.082 0.300 . . . . . . A 30 GLY CA . 34720 1 29 . 1 . 1 3 3 GLY N N 15 111.472 0.300 . . . . . . A 30 GLY N . 34720 1 30 . 1 . 1 4 4 ASP H H 1 8.286 0.020 . . . . . . A 31 ASP H . 34720 1 31 . 1 . 1 4 4 ASP HA H 1 4.632 0.020 . . . . . . A 31 ASP HA . 34720 1 32 . 1 . 1 4 4 ASP HB2 H 1 2.581 0.020 . . . . . . A 31 ASP HB2 . 34720 1 33 . 1 . 1 4 4 ASP HB3 H 1 2.674 0.020 . . . . . . A 31 ASP HB3 . 34720 1 34 . 1 . 1 4 4 ASP C C 13 176.673 0.300 . . . . . . A 31 ASP C . 34720 1 35 . 1 . 1 4 4 ASP CA C 13 54.530 0.300 . . . . . . A 31 ASP CA . 34720 1 36 . 1 . 1 4 4 ASP CB C 13 41.239 0.300 . . . . . . A 31 ASP CB . 34720 1 37 . 1 . 1 4 4 ASP N N 15 120.679 0.300 . . . . . . A 31 ASP N . 34720 1 38 . 1 . 1 5 5 THR H H 1 8.129 0.020 . . . . . . A 32 THR H . 34720 1 39 . 1 . 1 5 5 THR HA H 1 4.317 0.020 . . . . . . A 32 THR HA . 34720 1 40 . 1 . 1 5 5 THR HB H 1 4.272 0.020 . . . . . . A 32 THR HB . 34720 1 41 . 1 . 1 5 5 THR HG21 H 1 1.166 0.020 . . . . . . A 32 THR HG21 . 34720 1 42 . 1 . 1 5 5 THR HG22 H 1 1.166 0.020 . . . . . . A 32 THR HG22 . 34720 1 43 . 1 . 1 5 5 THR HG23 H 1 1.166 0.020 . . . . . . A 32 THR HG23 . 34720 1 44 . 1 . 1 5 5 THR C C 13 174.325 0.300 . . . . . . A 32 THR C . 34720 1 45 . 1 . 1 5 5 THR CA C 13 61.814 0.300 . . . . . . A 32 THR CA . 34720 1 46 . 1 . 1 5 5 THR CB C 13 69.663 0.300 . . . . . . A 32 THR CB . 34720 1 47 . 1 . 1 5 5 THR CG2 C 13 21.533 0.300 . . . . . . A 32 THR CG2 . 34720 1 48 . 1 . 1 5 5 THR N N 15 113.267 0.300 . . . . . . A 32 THR N . 34720 1 49 . 1 . 1 6 6 ASP H H 1 8.280 0.020 . . . . . . A 33 ASP H . 34720 1 50 . 1 . 1 6 6 ASP HA H 1 4.596 0.020 . . . . . . A 33 ASP HA . 34720 1 51 . 1 . 1 6 6 ASP HB2 H 1 2.565 0.020 . . . . . . A 33 ASP HB2 . 34720 1 52 . 1 . 1 6 6 ASP HB3 H 1 2.565 0.020 . . . . . . A 33 ASP HB3 . 34720 1 53 . 1 . 1 6 6 ASP C C 13 175.607 0.300 . . . . . . A 33 ASP C . 34720 1 54 . 1 . 1 6 6 ASP CA C 13 54.188 0.300 . . . . . . A 33 ASP CA . 34720 1 55 . 1 . 1 6 6 ASP CB C 13 41.311 0.300 . . . . . . A 33 ASP CB . 34720 1 56 . 1 . 1 6 6 ASP N N 15 122.811 0.300 . . . . . . A 33 ASP N . 34720 1 57 . 1 . 1 7 7 GLN H H 1 8.174 0.020 . . . . . . A 34 GLN H . 34720 1 58 . 1 . 1 7 7 GLN HA H 1 4.544 0.020 . . . . . . A 34 GLN HA . 34720 1 59 . 1 . 1 7 7 GLN HB2 H 1 1.919 0.020 . . . . . . A 34 GLN HB2 . 34720 1 60 . 1 . 1 7 7 GLN HB3 H 1 2.055 0.020 . . . . . . A 34 GLN HB3 . 34720 1 61 . 1 . 1 7 7 GLN HG2 H 1 2.334 0.020 . . . . . . A 34 GLN HG2 . 34720 1 62 . 1 . 1 7 7 GLN HG3 H 1 2.334 0.020 . . . . . . A 34 GLN HG3 . 34720 1 63 . 1 . 1 7 7 GLN HE21 H 1 7.638 0.020 . . . . . . A 34 GLN HE21 . 34720 1 64 . 1 . 1 7 7 GLN HE22 H 1 6.953 0.020 . . . . . . A 34 GLN HE22 . 34720 1 65 . 1 . 1 7 7 GLN CA C 13 53.447 0.300 . . . . . . A 34 GLN CA . 34720 1 66 . 1 . 1 7 7 GLN CB C 13 29.303 0.300 . . . . . . A 34 GLN CB . 34720 1 67 . 1 . 1 7 7 GLN CG C 13 33.566 0.300 . . . . . . A 34 GLN CG . 34720 1 68 . 1 . 1 7 7 GLN N N 15 121.536 0.300 . . . . . . A 34 GLN N . 34720 1 69 . 1 . 1 7 7 GLN NE2 N 15 113.600 0.300 . . . . . . A 34 GLN NE2 . 34720 1 70 . 1 . 1 8 8 PRO HA H 1 4.477 0.020 . . . . . . A 35 PRO HA . 34720 1 71 . 1 . 1 8 8 PRO HB2 H 1 1.835 0.020 . . . . . . A 35 PRO HB2 . 34720 1 72 . 1 . 1 8 8 PRO HB3 H 1 2.071 0.020 . . . . . . A 35 PRO HB3 . 34720 1 73 . 1 . 1 8 8 PRO HD2 H 1 3.769 0.020 . . . . . . A 35 PRO HD2 . 34720 1 74 . 1 . 1 8 8 PRO HD3 H 1 3.769 0.020 . . . . . . A 35 PRO HD3 . 34720 1 75 . 1 . 1 8 8 PRO CA C 13 62.583 0.300 . . . . . . A 35 PRO CA . 34720 1 76 . 1 . 1 8 8 PRO CB C 13 32.603 0.300 . . . . . . A 35 PRO CB . 34720 1 77 . 1 . 1 8 8 PRO CG C 13 27.071 0.300 . . . . . . A 35 PRO CG . 34720 1 78 . 1 . 1 8 8 PRO CD C 13 50.835 0.300 . . . . . . A 35 PRO CD . 34720 1 79 . 1 . 1 9 9 ILE H H 1 8.345 0.020 . . . . . . A 36 ILE H . 34720 1 80 . 1 . 1 9 9 ILE HA H 1 4.316 0.020 . . . . . . A 36 ILE HA . 34720 1 81 . 1 . 1 9 9 ILE HB H 1 1.747 0.020 . . . . . . A 36 ILE HB . 34720 1 82 . 1 . 1 9 9 ILE HG12 H 1 0.887 0.020 . . . . . . A 36 ILE HG12 . 34720 1 83 . 1 . 1 9 9 ILE HG21 H 1 0.727 0.020 . . . . . . A 36 ILE HG21 . 34720 1 84 . 1 . 1 9 9 ILE HG22 H 1 0.727 0.020 . . . . . . A 36 ILE HG22 . 34720 1 85 . 1 . 1 9 9 ILE HG23 H 1 0.727 0.020 . . . . . . A 36 ILE HG23 . 34720 1 86 . 1 . 1 9 9 ILE HD11 H 1 0.690 0.020 . . . . . . A 36 ILE HD11 . 34720 1 87 . 1 . 1 9 9 ILE HD12 H 1 0.690 0.020 . . . . . . A 36 ILE HD12 . 34720 1 88 . 1 . 1 9 9 ILE HD13 H 1 0.690 0.020 . . . . . . A 36 ILE HD13 . 34720 1 89 . 1 . 1 9 9 ILE C C 13 174.239 0.300 . . . . . . A 36 ILE C . 34720 1 90 . 1 . 1 9 9 ILE CA C 13 61.587 0.300 . . . . . . A 36 ILE CA . 34720 1 91 . 1 . 1 9 9 ILE CB C 13 39.479 0.300 . . . . . . A 36 ILE CB . 34720 1 92 . 1 . 1 9 9 ILE CG1 C 13 27.638 0.300 . . . . . . A 36 ILE CG1 . 34720 1 93 . 1 . 1 9 9 ILE CG2 C 13 17.556 0.300 . . . . . . A 36 ILE CG2 . 34720 1 94 . 1 . 1 9 9 ILE CD1 C 13 13.746 0.300 . . . . . . A 36 ILE CD1 . 34720 1 95 . 1 . 1 9 9 ILE N N 15 120.647 0.300 . . . . . . A 36 ILE N . 34720 1 96 . 1 . 1 10 10 HIS H H 1 8.669 0.020 . . . . . . A 37 HIS H . 34720 1 97 . 1 . 1 10 10 HIS HA H 1 5.458 0.020 . . . . . . A 37 HIS HA . 34720 1 98 . 1 . 1 10 10 HIS HB2 H 1 2.880 0.020 . . . . . . A 37 HIS HB2 . 34720 1 99 . 1 . 1 10 10 HIS HB3 H 1 3.096 0.020 . . . . . . A 37 HIS HB3 . 34720 1 100 . 1 . 1 10 10 HIS HD2 H 1 6.926 0.020 . . . . . . A 37 HIS HD2 . 34720 1 101 . 1 . 1 10 10 HIS HE1 H 1 7.552 0.020 . . . . . . A 37 HIS HE1 . 34720 1 102 . 1 . 1 10 10 HIS C C 13 174.336 0.300 . . . . . . A 37 HIS C . 34720 1 103 . 1 . 1 10 10 HIS CA C 13 55.568 0.300 . . . . . . A 37 HIS CA . 34720 1 104 . 1 . 1 10 10 HIS CB C 13 33.525 0.300 . . . . . . A 37 HIS CB . 34720 1 105 . 1 . 1 10 10 HIS CD2 C 13 118.757 0.300 . . . . . . A 37 HIS CD2 . 34720 1 106 . 1 . 1 10 10 HIS CE1 C 13 137.913 0.300 . . . . . . A 37 HIS CE1 . 34720 1 107 . 1 . 1 10 10 HIS N N 15 129.438 0.300 . . . . . . A 37 HIS N . 34720 1 108 . 1 . 1 11 11 ILE H H 1 8.725 0.020 . . . . . . A 38 ILE H . 34720 1 109 . 1 . 1 11 11 ILE HA H 1 4.889 0.020 . . . . . . A 38 ILE HA . 34720 1 110 . 1 . 1 11 11 ILE HB H 1 1.056 0.020 . . . . . . A 38 ILE HB . 34720 1 111 . 1 . 1 11 11 ILE HG12 H 1 0.743 0.020 . . . . . . A 38 ILE HG12 . 34720 1 112 . 1 . 1 11 11 ILE HG13 H 1 1.347 0.020 . . . . . . A 38 ILE HG13 . 34720 1 113 . 1 . 1 11 11 ILE HG21 H 1 -0.088 0.020 . . . . . . A 38 ILE HG21 . 34720 1 114 . 1 . 1 11 11 ILE HG22 H 1 -0.088 0.020 . . . . . . A 38 ILE HG22 . 34720 1 115 . 1 . 1 11 11 ILE HG23 H 1 -0.088 0.020 . . . . . . A 38 ILE HG23 . 34720 1 116 . 1 . 1 11 11 ILE HD11 H 1 0.269 0.020 . . . . . . A 38 ILE HD11 . 34720 1 117 . 1 . 1 11 11 ILE HD12 H 1 0.269 0.020 . . . . . . A 38 ILE HD12 . 34720 1 118 . 1 . 1 11 11 ILE HD13 H 1 0.269 0.020 . . . . . . A 38 ILE HD13 . 34720 1 119 . 1 . 1 11 11 ILE C C 13 174.014 0.300 . . . . . . A 38 ILE C . 34720 1 120 . 1 . 1 11 11 ILE CA C 13 60.276 0.300 . . . . . . A 38 ILE CA . 34720 1 121 . 1 . 1 11 11 ILE CB C 13 41.497 0.300 . . . . . . A 38 ILE CB . 34720 1 122 . 1 . 1 11 11 ILE CG1 C 13 28.712 0.300 . . . . . . A 38 ILE CG1 . 34720 1 123 . 1 . 1 11 11 ILE CG2 C 13 16.852 0.300 . . . . . . A 38 ILE CG2 . 34720 1 124 . 1 . 1 11 11 ILE CD1 C 13 14.363 0.300 . . . . . . A 38 ILE CD1 . 34720 1 125 . 1 . 1 11 11 ILE N N 15 125.966 0.300 . . . . . . A 38 ILE N . 34720 1 126 . 1 . 1 12 12 GLU H H 1 8.521 0.020 . . . . . . A 39 GLU H . 34720 1 127 . 1 . 1 12 12 GLU HA H 1 5.332 0.020 . . . . . . A 39 GLU HA . 34720 1 128 . 1 . 1 12 12 GLU HB2 H 1 1.684 0.020 . . . . . . A 39 GLU HB2 . 34720 1 129 . 1 . 1 12 12 GLU HB3 H 1 1.948 0.020 . . . . . . A 39 GLU HB3 . 34720 1 130 . 1 . 1 12 12 GLU HG2 H 1 2.138 0.020 . . . . . . A 39 GLU HG2 . 34720 1 131 . 1 . 1 12 12 GLU HG3 H 1 2.138 0.020 . . . . . . A 39 GLU HG3 . 34720 1 132 . 1 . 1 12 12 GLU C C 13 174.961 0.300 . . . . . . A 39 GLU C . 34720 1 133 . 1 . 1 12 12 GLU CA C 13 53.782 0.300 . . . . . . A 39 GLU CA . 34720 1 134 . 1 . 1 12 12 GLU CB C 13 33.979 0.300 . . . . . . A 39 GLU CB . 34720 1 135 . 1 . 1 12 12 GLU CG C 13 36.177 0.300 . . . . . . A 39 GLU CG . 34720 1 136 . 1 . 1 12 12 GLU N N 15 127.785 0.300 . . . . . . A 39 GLU N . 34720 1 137 . 1 . 1 13 13 SER H H 1 7.936 0.020 . . . . . . A 40 SER H . 34720 1 138 . 1 . 1 13 13 SER HA H 1 4.861 0.020 . . . . . . A 40 SER HA . 34720 1 139 . 1 . 1 13 13 SER HB2 H 1 3.979 0.020 . . . . . . A 40 SER HB2 . 34720 1 140 . 1 . 1 13 13 SER HB3 H 1 4.355 0.020 . . . . . . A 40 SER HB3 . 34720 1 141 . 1 . 1 13 13 SER HG H 1 5.040 0.020 . . . . . . A 40 SER HG . 34720 1 142 . 1 . 1 13 13 SER C C 13 172.963 0.300 . . . . . . A 40 SER C . 34720 1 143 . 1 . 1 13 13 SER CA C 13 58.038 0.300 . . . . . . A 40 SER CA . 34720 1 144 . 1 . 1 13 13 SER CB C 13 67.684 0.300 . . . . . . A 40 SER CB . 34720 1 145 . 1 . 1 13 13 SER N N 15 115.950 0.300 . . . . . . A 40 SER N . 34720 1 146 . 1 . 1 14 14 ASP H H 1 8.902 0.020 . . . . . . A 41 ASP H . 34720 1 147 . 1 . 1 14 14 ASP HA H 1 4.724 0.020 . . . . . . A 41 ASP HA . 34720 1 148 . 1 . 1 14 14 ASP HB2 H 1 2.874 0.020 . . . . . . A 41 ASP HB2 . 34720 1 149 . 1 . 1 14 14 ASP HB3 H 1 3.034 0.020 . . . . . . A 41 ASP HB3 . 34720 1 150 . 1 . 1 14 14 ASP C C 13 176.339 0.300 . . . . . . A 41 ASP C . 34720 1 151 . 1 . 1 14 14 ASP CA C 13 57.879 0.300 . . . . . . A 41 ASP CA . 34720 1 152 . 1 . 1 14 14 ASP CB C 13 41.352 0.300 . . . . . . A 41 ASP CB . 34720 1 153 . 1 . 1 14 14 ASP N N 15 121.729 0.300 . . . . . . A 41 ASP N . 34720 1 154 . 1 . 1 15 15 GLN H H 1 8.555 0.020 . . . . . . A 42 GLN H . 34720 1 155 . 1 . 1 15 15 GLN HA H 1 4.829 0.020 . . . . . . A 42 GLN HA . 34720 1 156 . 1 . 1 15 15 GLN HB2 H 1 2.018 0.020 . . . . . . A 42 GLN HB2 . 34720 1 157 . 1 . 1 15 15 GLN HB3 H 1 2.018 0.020 . . . . . . A 42 GLN HB3 . 34720 1 158 . 1 . 1 15 15 GLN HG2 H 1 2.262 0.020 . . . . . . A 42 GLN HG2 . 34720 1 159 . 1 . 1 15 15 GLN HG3 H 1 2.321 0.020 . . . . . . A 42 GLN HG3 . 34720 1 160 . 1 . 1 15 15 GLN C C 13 175.553 0.300 . . . . . . A 42 GLN C . 34720 1 161 . 1 . 1 15 15 GLN CA C 13 55.047 0.300 . . . . . . A 42 GLN CA . 34720 1 162 . 1 . 1 15 15 GLN CB C 13 32.421 0.300 . . . . . . A 42 GLN CB . 34720 1 163 . 1 . 1 15 15 GLN N N 15 114.973 0.300 . . . . . . A 42 GLN N . 34720 1 164 . 1 . 1 16 16 GLN H H 1 8.668 0.020 . . . . . . A 43 GLN H . 34720 1 165 . 1 . 1 16 16 GLN HA H 1 5.010 0.020 . . . . . . A 43 GLN HA . 34720 1 166 . 1 . 1 16 16 GLN HB2 H 1 1.492 0.020 . . . . . . A 43 GLN HB2 . 34720 1 167 . 1 . 1 16 16 GLN HB3 H 1 1.784 0.020 . . . . . . A 43 GLN HB3 . 34720 1 168 . 1 . 1 16 16 GLN HG2 H 1 1.814 0.020 . . . . . . A 43 GLN HG2 . 34720 1 169 . 1 . 1 16 16 GLN HG3 H 1 2.066 0.020 . . . . . . A 43 GLN HG3 . 34720 1 170 . 1 . 1 16 16 GLN C C 13 173.776 0.300 . . . . . . A 43 GLN C . 34720 1 171 . 1 . 1 16 16 GLN CA C 13 54.793 0.300 . . . . . . A 43 GLN CA . 34720 1 172 . 1 . 1 16 16 GLN CB C 13 31.345 0.300 . . . . . . A 43 GLN CB . 34720 1 173 . 1 . 1 16 16 GLN CG C 13 33.039 0.300 . . . . . . A 43 GLN CG . 34720 1 174 . 1 . 1 16 16 GLN N N 15 124.178 0.300 . . . . . . A 43 GLN N . 34720 1 175 . 1 . 1 17 17 SER H H 1 8.434 0.020 . . . . . . A 44 SER H . 34720 1 176 . 1 . 1 17 17 SER HA H 1 4.439 0.020 . . . . . . A 44 SER HA . 34720 1 177 . 1 . 1 17 17 SER HB2 H 1 3.606 0.020 . . . . . . A 44 SER HB2 . 34720 1 178 . 1 . 1 17 17 SER HB3 H 1 3.606 0.020 . . . . . . A 44 SER HB3 . 34720 1 179 . 1 . 1 17 17 SER C C 13 172.656 0.300 . . . . . . A 44 SER C . 34720 1 180 . 1 . 1 17 17 SER CA C 13 57.531 0.300 . . . . . . A 44 SER CA . 34720 1 181 . 1 . 1 17 17 SER CB C 13 64.582 0.300 . . . . . . A 44 SER CB . 34720 1 182 . 1 . 1 17 17 SER N N 15 117.177 0.300 . . . . . . A 44 SER N . 34720 1 183 . 1 . 1 18 18 LEU H H 1 8.584 0.020 . . . . . . A 45 LEU H . 34720 1 184 . 1 . 1 18 18 LEU HA H 1 4.519 0.020 . . . . . . A 45 LEU HA . 34720 1 185 . 1 . 1 18 18 LEU HB2 H 1 1.459 0.020 . . . . . . A 45 LEU HB2 . 34720 1 186 . 1 . 1 18 18 LEU HB3 H 1 1.596 0.020 . . . . . . A 45 LEU HB3 . 34720 1 187 . 1 . 1 18 18 LEU HG H 1 1.474 0.020 . . . . . . A 45 LEU HG . 34720 1 188 . 1 . 1 18 18 LEU HD11 H 1 0.788 0.020 . . . . . . A 45 LEU HD11 . 34720 1 189 . 1 . 1 18 18 LEU HD12 H 1 0.788 0.020 . . . . . . A 45 LEU HD12 . 34720 1 190 . 1 . 1 18 18 LEU HD13 H 1 0.788 0.020 . . . . . . A 45 LEU HD13 . 34720 1 191 . 1 . 1 18 18 LEU HD21 H 1 0.788 0.020 . . . . . . A 45 LEU HD21 . 34720 1 192 . 1 . 1 18 18 LEU HD22 H 1 0.788 0.020 . . . . . . A 45 LEU HD22 . 34720 1 193 . 1 . 1 18 18 LEU HD23 H 1 0.788 0.020 . . . . . . A 45 LEU HD23 . 34720 1 194 . 1 . 1 18 18 LEU C C 13 175.898 0.300 . . . . . . A 45 LEU C . 34720 1 195 . 1 . 1 18 18 LEU CA C 13 55.065 0.300 . . . . . . A 45 LEU CA . 34720 1 196 . 1 . 1 18 18 LEU CB C 13 44.002 0.300 . . . . . . A 45 LEU CB . 34720 1 197 . 1 . 1 18 18 LEU CG C 13 27.752 0.300 . . . . . . A 45 LEU CG . 34720 1 198 . 1 . 1 18 18 LEU CD1 C 13 24.606 0.300 . . . . . . A 45 LEU CD1 . 34720 1 199 . 1 . 1 18 18 LEU CD2 C 13 24.989 0.300 . . . . . . A 45 LEU CD2 . 34720 1 200 . 1 . 1 18 18 LEU N N 15 126.409 0.300 . . . . . . A 45 LEU N . 34720 1 201 . 1 . 1 19 19 ASP H H 1 8.264 0.020 . . . . . . A 46 ASP H . 34720 1 202 . 1 . 1 19 19 ASP HA H 1 4.728 0.020 . . . . . . A 46 ASP HA . 34720 1 203 . 1 . 1 19 19 ASP HB2 H 1 2.600 0.020 . . . . . . A 46 ASP HB2 . 34720 1 204 . 1 . 1 19 19 ASP HB3 H 1 2.753 0.020 . . . . . . A 46 ASP HB3 . 34720 1 205 . 1 . 1 19 19 ASP CA C 13 52.949 0.300 . . . . . . A 46 ASP CA . 34720 1 206 . 1 . 1 19 19 ASP CB C 13 41.389 0.300 . . . . . . A 46 ASP CB . 34720 1 207 . 1 . 1 19 19 ASP N N 15 122.732 0.300 . . . . . . A 46 ASP N . 34720 1 208 . 1 . 1 20 20 MET H H 1 8.697 0.020 . . . . . . A 47 MET H . 34720 1 209 . 1 . 1 20 20 MET HA H 1 4.215 0.020 . . . . . . A 47 MET HA . 34720 1 210 . 1 . 1 20 20 MET C C 13 177.524 0.300 . . . . . . A 47 MET C . 34720 1 211 . 1 . 1 20 20 MET CA C 13 56.649 0.300 . . . . . . A 47 MET CA . 34720 1 212 . 1 . 1 20 20 MET CB C 13 31.344 0.300 . . . . . . A 47 MET CB . 34720 1 213 . 1 . 1 20 20 MET N N 15 121.361 0.300 . . . . . . A 47 MET N . 34720 1 214 . 1 . 1 21 21 GLN H H 1 8.418 0.020 . . . . . . A 48 GLN H . 34720 1 215 . 1 . 1 21 21 GLN HA H 1 4.143 0.020 . . . . . . A 48 GLN HA . 34720 1 216 . 1 . 1 21 21 GLN HB2 H 1 2.109 0.020 . . . . . . A 48 GLN HB2 . 34720 1 217 . 1 . 1 21 21 GLN HB3 H 1 2.109 0.020 . . . . . . A 48 GLN HB3 . 34720 1 218 . 1 . 1 21 21 GLN HG2 H 1 2.346 0.020 . . . . . . A 48 GLN HG2 . 34720 1 219 . 1 . 1 21 21 GLN HG3 H 1 2.346 0.020 . . . . . . A 48 GLN HG3 . 34720 1 220 . 1 . 1 21 21 GLN C C 13 176.716 0.300 . . . . . . A 48 GLN C . 34720 1 221 . 1 . 1 21 21 GLN CA C 13 56.954 0.300 . . . . . . A 48 GLN CA . 34720 1 222 . 1 . 1 21 21 GLN CB C 13 28.494 0.300 . . . . . . A 48 GLN CB . 34720 1 223 . 1 . 1 21 21 GLN CG C 13 34.279 0.300 . . . . . . A 48 GLN CG . 34720 1 224 . 1 . 1 21 21 GLN N N 15 117.563 0.300 . . . . . . A 48 GLN N . 34720 1 225 . 1 . 1 22 22 GLY H H 1 8.030 0.020 . . . . . . A 49 GLY H . 34720 1 226 . 1 . 1 22 22 GLY HA2 H 1 3.857 0.020 . . . . . . A 49 GLY HA2 . 34720 1 227 . 1 . 1 22 22 GLY HA3 H 1 3.857 0.020 . . . . . . A 49 GLY HA3 . 34720 1 228 . 1 . 1 22 22 GLY C C 13 173.894 0.300 . . . . . . A 49 GLY C . 34720 1 229 . 1 . 1 22 22 GLY CA C 13 45.352 0.300 . . . . . . A 49 GLY CA . 34720 1 230 . 1 . 1 22 22 GLY N N 15 107.074 0.300 . . . . . . A 49 GLY N . 34720 1 231 . 1 . 1 23 23 ASN H H 1 8.196 0.020 . . . . . . A 50 ASN H . 34720 1 232 . 1 . 1 23 23 ASN HA H 1 4.625 0.020 . . . . . . A 50 ASN HA . 34720 1 233 . 1 . 1 23 23 ASN HB2 H 1 2.856 0.020 . . . . . . A 50 ASN HB2 . 34720 1 234 . 1 . 1 23 23 ASN HB3 H 1 3.092 0.020 . . . . . . A 50 ASN HB3 . 34720 1 235 . 1 . 1 23 23 ASN HD21 H 1 7.479 0.020 . . . . . . A 50 ASN HD21 . 34720 1 236 . 1 . 1 23 23 ASN HD22 H 1 6.852 0.020 . . . . . . A 50 ASN HD22 . 34720 1 237 . 1 . 1 23 23 ASN C C 13 173.765 0.300 . . . . . . A 50 ASN C . 34720 1 238 . 1 . 1 23 23 ASN CA C 13 54.080 0.300 . . . . . . A 50 ASN CA . 34720 1 239 . 1 . 1 23 23 ASN CB C 13 38.587 0.300 . . . . . . A 50 ASN CB . 34720 1 240 . 1 . 1 23 23 ASN N N 15 117.215 0.300 . . . . . . A 50 ASN N . 34720 1 241 . 1 . 1 23 23 ASN ND2 N 15 112.603 0.300 . . . . . . A 50 ASN ND2 . 34720 1 242 . 1 . 1 24 24 VAL H H 1 7.653 0.020 . . . . . . A 51 VAL H . 34720 1 243 . 1 . 1 24 24 VAL HA H 1 4.820 0.020 . . . . . . A 51 VAL HA . 34720 1 244 . 1 . 1 24 24 VAL HB H 1 1.746 0.020 . . . . . . A 51 VAL HB . 34720 1 245 . 1 . 1 24 24 VAL HG11 H 1 0.749 0.020 . . . . . . A 51 VAL HG11 . 34720 1 246 . 1 . 1 24 24 VAL HG12 H 1 0.749 0.020 . . . . . . A 51 VAL HG12 . 34720 1 247 . 1 . 1 24 24 VAL HG13 H 1 0.749 0.020 . . . . . . A 51 VAL HG13 . 34720 1 248 . 1 . 1 24 24 VAL HG21 H 1 0.822 0.020 . . . . . . A 51 VAL HG21 . 34720 1 249 . 1 . 1 24 24 VAL HG22 H 1 0.822 0.020 . . . . . . A 51 VAL HG22 . 34720 1 250 . 1 . 1 24 24 VAL HG23 H 1 0.822 0.020 . . . . . . A 51 VAL HG23 . 34720 1 251 . 1 . 1 24 24 VAL C C 13 174.885 0.300 . . . . . . A 51 VAL C . 34720 1 252 . 1 . 1 24 24 VAL CA C 13 61.437 0.300 . . . . . . A 51 VAL CA . 34720 1 253 . 1 . 1 24 24 VAL CB C 13 34.880 0.300 . . . . . . A 51 VAL CB . 34720 1 254 . 1 . 1 24 24 VAL CG1 C 13 21.279 0.300 . . . . . . A 51 VAL CG1 . 34720 1 255 . 1 . 1 24 24 VAL CG2 C 13 21.395 0.300 . . . . . . A 51 VAL CG2 . 34720 1 256 . 1 . 1 24 24 VAL N N 15 118.488 0.300 . . . . . . A 51 VAL N . 34720 1 257 . 1 . 1 25 25 VAL H H 1 8.643 0.020 . . . . . . A 52 VAL H . 34720 1 258 . 1 . 1 25 25 VAL HA H 1 4.424 0.020 . . . . . . A 52 VAL HA . 34720 1 259 . 1 . 1 25 25 VAL HB H 1 1.586 0.020 . . . . . . A 52 VAL HB . 34720 1 260 . 1 . 1 25 25 VAL HG11 H 1 0.212 0.020 . . . . . . A 52 VAL HG11 . 34720 1 261 . 1 . 1 25 25 VAL HG12 H 1 0.212 0.020 . . . . . . A 52 VAL HG12 . 34720 1 262 . 1 . 1 25 25 VAL HG13 H 1 0.212 0.020 . . . . . . A 52 VAL HG13 . 34720 1 263 . 1 . 1 25 25 VAL HG21 H 1 0.360 0.020 . . . . . . A 52 VAL HG21 . 34720 1 264 . 1 . 1 25 25 VAL HG22 H 1 0.360 0.020 . . . . . . A 52 VAL HG22 . 34720 1 265 . 1 . 1 25 25 VAL HG23 H 1 0.360 0.020 . . . . . . A 52 VAL HG23 . 34720 1 266 . 1 . 1 25 25 VAL C C 13 174.347 0.300 . . . . . . A 52 VAL C . 34720 1 267 . 1 . 1 25 25 VAL CA C 13 60.285 0.300 . . . . . . A 52 VAL CA . 34720 1 268 . 1 . 1 25 25 VAL CB C 13 33.745 0.300 . . . . . . A 52 VAL CB . 34720 1 269 . 1 . 1 25 25 VAL CG1 C 13 22.132 0.300 . . . . . . A 52 VAL CG1 . 34720 1 270 . 1 . 1 25 25 VAL CG2 C 13 20.474 0.300 . . . . . . A 52 VAL CG2 . 34720 1 271 . 1 . 1 25 25 VAL N N 15 126.451 0.300 . . . . . . A 52 VAL N . 34720 1 272 . 1 . 1 26 26 THR H H 1 8.132 0.020 . . . . . . A 53 THR H . 34720 1 273 . 1 . 1 26 26 THR HA H 1 4.941 0.020 . . . . . . A 53 THR HA . 34720 1 274 . 1 . 1 26 26 THR HB H 1 3.701 0.020 . . . . . . A 53 THR HB . 34720 1 275 . 1 . 1 26 26 THR HG21 H 1 0.977 0.020 . . . . . . A 53 THR HG21 . 34720 1 276 . 1 . 1 26 26 THR HG22 H 1 0.977 0.020 . . . . . . A 53 THR HG22 . 34720 1 277 . 1 . 1 26 26 THR HG23 H 1 0.977 0.020 . . . . . . A 53 THR HG23 . 34720 1 278 . 1 . 1 26 26 THR C C 13 172.647 0.300 . . . . . . A 53 THR C . 34720 1 279 . 1 . 1 26 26 THR CA C 13 61.733 0.300 . . . . . . A 53 THR CA . 34720 1 280 . 1 . 1 26 26 THR CB C 13 70.199 0.300 . . . . . . A 53 THR CB . 34720 1 281 . 1 . 1 26 26 THR CG2 C 13 21.363 0.300 . . . . . . A 53 THR CG2 . 34720 1 282 . 1 . 1 26 26 THR N N 15 121.274 0.300 . . . . . . A 53 THR N . 34720 1 283 . 1 . 1 27 27 PHE H H 1 9.773 0.020 . . . . . . A 54 PHE H . 34720 1 284 . 1 . 1 27 27 PHE HA H 1 5.075 0.020 . . . . . . A 54 PHE HA . 34720 1 285 . 1 . 1 27 27 PHE HB2 H 1 2.739 0.020 . . . . . . A 54 PHE HB2 . 34720 1 286 . 1 . 1 27 27 PHE HB3 H 1 3.102 0.020 . . . . . . A 54 PHE HB3 . 34720 1 287 . 1 . 1 27 27 PHE HD1 H 1 6.972 0.020 . . . . . . A 54 PHE HD1 . 34720 1 288 . 1 . 1 27 27 PHE HD2 H 1 6.972 0.020 . . . . . . A 54 PHE HD2 . 34720 1 289 . 1 . 1 27 27 PHE HE1 H 1 6.490 0.020 . . . . . . A 54 PHE HE1 . 34720 1 290 . 1 . 1 27 27 PHE HE2 H 1 6.490 0.020 . . . . . . A 54 PHE HE2 . 34720 1 291 . 1 . 1 27 27 PHE C C 13 174.950 0.300 . . . . . . A 54 PHE C . 34720 1 292 . 1 . 1 27 27 PHE CA C 13 56.649 0.300 . . . . . . A 54 PHE CA . 34720 1 293 . 1 . 1 27 27 PHE CB C 13 41.742 0.300 . . . . . . A 54 PHE CB . 34720 1 294 . 1 . 1 27 27 PHE CD1 C 13 132.373 0.300 . . . . . . A 54 PHE CD1 . 34720 1 295 . 1 . 1 27 27 PHE CE1 C 13 128.688 0.300 . . . . . . A 54 PHE CE1 . 34720 1 296 . 1 . 1 27 27 PHE CZ C 13 129.225 0.300 . . . . . . A 54 PHE CZ . 34720 1 297 . 1 . 1 27 27 PHE N N 15 126.656 0.300 . . . . . . A 54 PHE N . 34720 1 298 . 1 . 1 28 28 THR H H 1 8.369 0.020 . . . . . . A 55 THR H . 34720 1 299 . 1 . 1 28 28 THR HA H 1 5.215 0.020 . . . . . . A 55 THR HA . 34720 1 300 . 1 . 1 28 28 THR HB H 1 4.209 0.020 . . . . . . A 55 THR HB . 34720 1 301 . 1 . 1 28 28 THR HG21 H 1 1.144 0.020 . . . . . . A 55 THR HG21 . 34720 1 302 . 1 . 1 28 28 THR HG22 H 1 1.144 0.020 . . . . . . A 55 THR HG22 . 34720 1 303 . 1 . 1 28 28 THR HG23 H 1 1.144 0.020 . . . . . . A 55 THR HG23 . 34720 1 304 . 1 . 1 28 28 THR C C 13 174.024 0.300 . . . . . . A 55 THR C . 34720 1 305 . 1 . 1 28 28 THR CA C 13 60.405 0.300 . . . . . . A 55 THR CA . 34720 1 306 . 1 . 1 28 28 THR CB C 13 72.677 0.300 . . . . . . A 55 THR CB . 34720 1 307 . 1 . 1 28 28 THR CG2 C 13 22.394 0.300 . . . . . . A 55 THR CG2 . 34720 1 308 . 1 . 1 28 28 THR N N 15 113.040 0.300 . . . . . . A 55 THR N . 34720 1 309 . 1 . 1 29 29 GLY H H 1 8.379 0.020 . . . . . . A 56 GLY H . 34720 1 310 . 1 . 1 29 29 GLY HA2 H 1 3.700 0.020 . . . . . . A 56 GLY HA2 . 34720 1 311 . 1 . 1 29 29 GLY HA3 H 1 4.344 0.020 . . . . . . A 56 GLY HA3 . 34720 1 312 . 1 . 1 29 29 GLY C C 13 173.126 0.300 . . . . . . A 56 GLY C . 34720 1 313 . 1 . 1 29 29 GLY CA C 13 46.808 0.300 . . . . . . A 56 GLY CA . 34720 1 314 . 1 . 1 29 29 GLY N N 15 110.748 0.300 . . . . . . A 56 GLY N . 34720 1 315 . 1 . 1 30 30 ASN H H 1 9.664 0.020 . . . . . . A 57 ASN H . 34720 1 316 . 1 . 1 30 30 ASN HA H 1 4.320 0.020 . . . . . . A 57 ASN HA . 34720 1 317 . 1 . 1 30 30 ASN HB2 H 1 2.591 0.020 . . . . . . A 57 ASN HB2 . 34720 1 318 . 1 . 1 30 30 ASN HB3 H 1 2.895 0.020 . . . . . . A 57 ASN HB3 . 34720 1 319 . 1 . 1 30 30 ASN HD21 H 1 7.733 0.020 . . . . . . A 57 ASN HD21 . 34720 1 320 . 1 . 1 30 30 ASN HD22 H 1 6.746 0.020 . . . . . . A 57 ASN HD22 . 34720 1 321 . 1 . 1 30 30 ASN C C 13 173.830 0.300 . . . . . . A 57 ASN C . 34720 1 322 . 1 . 1 30 30 ASN CA C 13 53.945 0.300 . . . . . . A 57 ASN CA . 34720 1 323 . 1 . 1 30 30 ASN CB C 13 37.607 0.300 . . . . . . A 57 ASN CB . 34720 1 324 . 1 . 1 30 30 ASN N N 15 125.138 0.300 . . . . . . A 57 ASN N . 34720 1 325 . 1 . 1 30 30 ASN ND2 N 15 112.078 0.300 . . . . . . A 57 ASN ND2 . 34720 1 326 . 1 . 1 31 31 VAL H H 1 8.628 0.020 . . . . . . A 58 VAL H . 34720 1 327 . 1 . 1 31 31 VAL HA H 1 4.428 0.020 . . . . . . A 58 VAL HA . 34720 1 328 . 1 . 1 31 31 VAL HB H 1 1.979 0.020 . . . . . . A 58 VAL HB . 34720 1 329 . 1 . 1 31 31 VAL HG11 H 1 0.764 0.020 . . . . . . A 58 VAL HG11 . 34720 1 330 . 1 . 1 31 31 VAL HG12 H 1 0.764 0.020 . . . . . . A 58 VAL HG12 . 34720 1 331 . 1 . 1 31 31 VAL HG13 H 1 0.764 0.020 . . . . . . A 58 VAL HG13 . 34720 1 332 . 1 . 1 31 31 VAL HG21 H 1 0.811 0.020 . . . . . . A 58 VAL HG21 . 34720 1 333 . 1 . 1 31 31 VAL HG22 H 1 0.811 0.020 . . . . . . A 58 VAL HG22 . 34720 1 334 . 1 . 1 31 31 VAL HG23 H 1 0.811 0.020 . . . . . . A 58 VAL HG23 . 34720 1 335 . 1 . 1 31 31 VAL C C 13 177.244 0.300 . . . . . . A 58 VAL C . 34720 1 336 . 1 . 1 31 31 VAL CA C 13 62.800 0.300 . . . . . . A 58 VAL CA . 34720 1 337 . 1 . 1 31 31 VAL CB C 13 31.852 0.300 . . . . . . A 58 VAL CB . 34720 1 338 . 1 . 1 31 31 VAL CG1 C 13 23.233 0.300 . . . . . . A 58 VAL CG1 . 34720 1 339 . 1 . 1 31 31 VAL CG2 C 13 20.890 0.300 . . . . . . A 58 VAL CG2 . 34720 1 340 . 1 . 1 31 31 VAL N N 15 120.602 0.300 . . . . . . A 58 VAL N . 34720 1 341 . 1 . 1 32 32 ILE H H 1 9.071 0.020 . . . . . . A 59 ILE H . 34720 1 342 . 1 . 1 32 32 ILE HA H 1 4.922 0.020 . . . . . . A 59 ILE HA . 34720 1 343 . 1 . 1 32 32 ILE HB H 1 1.690 0.020 . . . . . . A 59 ILE HB . 34720 1 344 . 1 . 1 32 32 ILE HG12 H 1 0.948 0.020 . . . . . . A 59 ILE HG12 . 34720 1 345 . 1 . 1 32 32 ILE HG13 H 1 1.442 0.020 . . . . . . A 59 ILE HG13 . 34720 1 346 . 1 . 1 32 32 ILE HG21 H 1 0.772 0.020 . . . . . . A 59 ILE HG21 . 34720 1 347 . 1 . 1 32 32 ILE HG22 H 1 0.772 0.020 . . . . . . A 59 ILE HG22 . 34720 1 348 . 1 . 1 32 32 ILE HG23 H 1 0.772 0.020 . . . . . . A 59 ILE HG23 . 34720 1 349 . 1 . 1 32 32 ILE HD11 H 1 0.770 0.020 . . . . . . A 59 ILE HD11 . 34720 1 350 . 1 . 1 32 32 ILE HD12 H 1 0.770 0.020 . . . . . . A 59 ILE HD12 . 34720 1 351 . 1 . 1 32 32 ILE HD13 H 1 0.770 0.020 . . . . . . A 59 ILE HD13 . 34720 1 352 . 1 . 1 32 32 ILE C C 13 176.167 0.300 . . . . . . A 59 ILE C . 34720 1 353 . 1 . 1 32 32 ILE CA C 13 60.835 0.300 . . . . . . A 59 ILE CA . 34720 1 354 . 1 . 1 32 32 ILE CB C 13 40.641 0.300 . . . . . . A 59 ILE CB . 34720 1 355 . 1 . 1 32 32 ILE CG1 C 13 26.870 0.300 . . . . . . A 59 ILE CG1 . 34720 1 356 . 1 . 1 32 32 ILE CG2 C 13 17.334 0.300 . . . . . . A 59 ILE CG2 . 34720 1 357 . 1 . 1 32 32 ILE CD1 C 13 13.657 0.300 . . . . . . A 59 ILE CD1 . 34720 1 358 . 1 . 1 32 32 ILE N N 15 128.032 0.300 . . . . . . A 59 ILE N . 34720 1 359 . 1 . 1 33 33 VAL H H 1 9.643 0.020 . . . . . . A 60 VAL H . 34720 1 360 . 1 . 1 33 33 VAL HA H 1 4.827 0.020 . . . . . . A 60 VAL HA . 34720 1 361 . 1 . 1 33 33 VAL HB H 1 2.113 0.020 . . . . . . A 60 VAL HB . 34720 1 362 . 1 . 1 33 33 VAL HG11 H 1 0.760 0.020 . . . . . . A 60 VAL HG11 . 34720 1 363 . 1 . 1 33 33 VAL HG12 H 1 0.760 0.020 . . . . . . A 60 VAL HG12 . 34720 1 364 . 1 . 1 33 33 VAL HG13 H 1 0.760 0.020 . . . . . . A 60 VAL HG13 . 34720 1 365 . 1 . 1 33 33 VAL HG21 H 1 0.760 0.020 . . . . . . A 60 VAL HG21 . 34720 1 366 . 1 . 1 33 33 VAL HG22 H 1 0.760 0.020 . . . . . . A 60 VAL HG22 . 34720 1 367 . 1 . 1 33 33 VAL HG23 H 1 0.760 0.020 . . . . . . A 60 VAL HG23 . 34720 1 368 . 1 . 1 33 33 VAL C C 13 174.713 0.300 . . . . . . A 60 VAL C . 34720 1 369 . 1 . 1 33 33 VAL CA C 13 60.438 0.300 . . . . . . A 60 VAL CA . 34720 1 370 . 1 . 1 33 33 VAL CB C 13 33.126 0.300 . . . . . . A 60 VAL CB . 34720 1 371 . 1 . 1 33 33 VAL CG1 C 13 20.774 0.300 . . . . . . A 60 VAL CG1 . 34720 1 372 . 1 . 1 33 33 VAL CG2 C 13 20.941 0.300 . . . . . . A 60 VAL CG2 . 34720 1 373 . 1 . 1 33 33 VAL N N 15 130.714 0.300 . . . . . . A 60 VAL N . 34720 1 374 . 1 . 1 34 34 THR H H 1 9.846 0.020 . . . . . . A 61 THR H . 34720 1 375 . 1 . 1 34 34 THR HA H 1 5.064 0.020 . . . . . . A 61 THR HA . 34720 1 376 . 1 . 1 34 34 THR HB H 1 4.156 0.020 . . . . . . A 61 THR HB . 34720 1 377 . 1 . 1 34 34 THR HG21 H 1 1.160 0.020 . . . . . . A 61 THR HG21 . 34720 1 378 . 1 . 1 34 34 THR HG22 H 1 1.160 0.020 . . . . . . A 61 THR HG22 . 34720 1 379 . 1 . 1 34 34 THR HG23 H 1 1.160 0.020 . . . . . . A 61 THR HG23 . 34720 1 380 . 1 . 1 34 34 THR C C 13 173.663 0.300 . . . . . . A 61 THR C . 34720 1 381 . 1 . 1 34 34 THR CA C 13 61.712 0.300 . . . . . . A 61 THR CA . 34720 1 382 . 1 . 1 34 34 THR CB C 13 70.236 0.300 . . . . . . A 61 THR CB . 34720 1 383 . 1 . 1 34 34 THR CG2 C 13 22.009 0.300 . . . . . . A 61 THR CG2 . 34720 1 384 . 1 . 1 34 34 THR N N 15 122.753 0.300 . . . . . . A 61 THR N . 34720 1 385 . 1 . 1 35 35 LEU H H 1 8.825 0.020 . . . . . . A 62 LEU H . 34720 1 386 . 1 . 1 35 35 LEU HA H 1 4.777 0.020 . . . . . . A 62 LEU HA . 34720 1 387 . 1 . 1 35 35 LEU HB2 H 1 1.453 0.020 . . . . . . A 62 LEU HB2 . 34720 1 388 . 1 . 1 35 35 LEU HB3 H 1 1.624 0.020 . . . . . . A 62 LEU HB3 . 34720 1 389 . 1 . 1 35 35 LEU HG H 1 1.620 0.020 . . . . . . A 62 LEU HG . 34720 1 390 . 1 . 1 35 35 LEU HD11 H 1 0.654 0.020 . . . . . . A 62 LEU HD11 . 34720 1 391 . 1 . 1 35 35 LEU HD12 H 1 0.654 0.020 . . . . . . A 62 LEU HD12 . 34720 1 392 . 1 . 1 35 35 LEU HD13 H 1 0.654 0.020 . . . . . . A 62 LEU HD13 . 34720 1 393 . 1 . 1 35 35 LEU HD21 H 1 0.709 0.020 . . . . . . A 62 LEU HD21 . 34720 1 394 . 1 . 1 35 35 LEU HD22 H 1 0.709 0.020 . . . . . . A 62 LEU HD22 . 34720 1 395 . 1 . 1 35 35 LEU HD23 H 1 0.709 0.020 . . . . . . A 62 LEU HD23 . 34720 1 396 . 1 . 1 35 35 LEU C C 13 176.221 0.300 . . . . . . A 62 LEU C . 34720 1 397 . 1 . 1 35 35 LEU CA C 13 53.843 0.300 . . . . . . A 62 LEU CA . 34720 1 398 . 1 . 1 35 35 LEU CB C 13 42.694 0.300 . . . . . . A 62 LEU CB . 34720 1 399 . 1 . 1 35 35 LEU CG C 13 26.380 0.300 . . . . . . A 62 LEU CG . 34720 1 400 . 1 . 1 35 35 LEU N N 15 128.346 0.300 . . . . . . A 62 LEU N . 34720 1 401 . 1 . 1 36 36 GLY H H 1 9.081 0.020 . . . . . . A 63 GLY H . 34720 1 402 . 1 . 1 36 36 GLY HA2 H 1 3.646 0.020 . . . . . . A 63 GLY HA2 . 34720 1 403 . 1 . 1 36 36 GLY HA3 H 1 4.120 0.020 . . . . . . A 63 GLY HA3 . 34720 1 404 . 1 . 1 36 36 GLY C C 13 175.524 0.300 . . . . . . A 63 GLY C . 34720 1 405 . 1 . 1 36 36 GLY CA C 13 47.632 0.300 . . . . . . A 63 GLY CA . 34720 1 406 . 1 . 1 36 36 GLY N N 15 114.651 0.300 . . . . . . A 63 GLY N . 34720 1 407 . 1 . 1 37 37 THR H H 1 8.562 0.020 . . . . . . A 64 THR H . 34720 1 408 . 1 . 1 37 37 THR HA H 1 4.288 0.020 . . . . . . A 64 THR HA . 34720 1 409 . 1 . 1 37 37 THR HB H 1 4.716 0.020 . . . . . . A 64 THR HB . 34720 1 410 . 1 . 1 37 37 THR HG21 H 1 1.258 0.020 . . . . . . A 64 THR HG21 . 34720 1 411 . 1 . 1 37 37 THR HG22 H 1 1.258 0.020 . . . . . . A 64 THR HG22 . 34720 1 412 . 1 . 1 37 37 THR HG23 H 1 1.258 0.020 . . . . . . A 64 THR HG23 . 34720 1 413 . 1 . 1 37 37 THR C C 13 174.357 0.300 . . . . . . A 64 THR C . 34720 1 414 . 1 . 1 37 37 THR CA C 13 61.937 0.300 . . . . . . A 64 THR CA . 34720 1 415 . 1 . 1 37 37 THR CB C 13 69.096 0.300 . . . . . . A 64 THR CB . 34720 1 416 . 1 . 1 37 37 THR CG2 C 13 22.206 0.300 . . . . . . A 64 THR CG2 . 34720 1 417 . 1 . 1 37 37 THR N N 15 118.455 0.300 . . . . . . A 64 THR N . 34720 1 418 . 1 . 1 38 38 ILE H H 1 8.156 0.020 . . . . . . A 65 ILE H . 34720 1 419 . 1 . 1 38 38 ILE HA H 1 4.775 0.020 . . . . . . A 65 ILE HA . 34720 1 420 . 1 . 1 38 38 ILE HB H 1 2.011 0.020 . . . . . . A 65 ILE HB . 34720 1 421 . 1 . 1 38 38 ILE HG12 H 1 0.808 0.020 . . . . . . A 65 ILE HG12 . 34720 1 422 . 1 . 1 38 38 ILE HG13 H 1 1.784 0.020 . . . . . . A 65 ILE HG13 . 34720 1 423 . 1 . 1 38 38 ILE HG21 H 1 0.595 0.020 . . . . . . A 65 ILE HG21 . 34720 1 424 . 1 . 1 38 38 ILE HG22 H 1 0.595 0.020 . . . . . . A 65 ILE HG22 . 34720 1 425 . 1 . 1 38 38 ILE HG23 H 1 0.595 0.020 . . . . . . A 65 ILE HG23 . 34720 1 426 . 1 . 1 38 38 ILE HD11 H 1 0.894 0.020 . . . . . . A 65 ILE HD11 . 34720 1 427 . 1 . 1 38 38 ILE HD12 H 1 0.894 0.020 . . . . . . A 65 ILE HD12 . 34720 1 428 . 1 . 1 38 38 ILE HD13 H 1 0.894 0.020 . . . . . . A 65 ILE HD13 . 34720 1 429 . 1 . 1 38 38 ILE C C 13 174.916 0.300 . . . . . . A 65 ILE C . 34720 1 430 . 1 . 1 38 38 ILE CA C 13 60.707 0.300 . . . . . . A 65 ILE CA . 34720 1 431 . 1 . 1 38 38 ILE CB C 13 39.725 0.300 . . . . . . A 65 ILE CB . 34720 1 432 . 1 . 1 38 38 ILE CG1 C 13 28.607 0.300 . . . . . . A 65 ILE CG1 . 34720 1 433 . 1 . 1 38 38 ILE CG2 C 13 17.575 0.300 . . . . . . A 65 ILE CG2 . 34720 1 434 . 1 . 1 38 38 ILE CD1 C 13 14.265 0.300 . . . . . . A 65 ILE CD1 . 34720 1 435 . 1 . 1 38 38 ILE N N 15 123.953 0.300 . . . . . . A 65 ILE N . 34720 1 436 . 1 . 1 39 39 LYS H H 1 9.056 0.020 . . . . . . A 66 LYS H . 34720 1 437 . 1 . 1 39 39 LYS HA H 1 5.449 0.020 . . . . . . A 66 LYS HA . 34720 1 438 . 1 . 1 39 39 LYS HB2 H 1 1.578 0.020 . . . . . . A 66 LYS HB2 . 34720 1 439 . 1 . 1 39 39 LYS HB3 H 1 1.578 0.020 . . . . . . A 66 LYS HB3 . 34720 1 440 . 1 . 1 39 39 LYS HG2 H 1 1.314 0.020 . . . . . . A 66 LYS HG2 . 34720 1 441 . 1 . 1 39 39 LYS HG3 H 1 1.264 0.020 . . . . . . A 66 LYS HG3 . 34720 1 442 . 1 . 1 39 39 LYS HD2 H 1 1.446 0.020 . . . . . . A 66 LYS HD2 . 34720 1 443 . 1 . 1 39 39 LYS HD3 H 1 1.446 0.020 . . . . . . A 66 LYS HD3 . 34720 1 444 . 1 . 1 39 39 LYS HE2 H 1 2.738 0.020 . . . . . . A 66 LYS HE2 . 34720 1 445 . 1 . 1 39 39 LYS HE3 H 1 2.738 0.020 . . . . . . A 66 LYS HE3 . 34720 1 446 . 1 . 1 39 39 LYS C C 13 176.169 0.300 . . . . . . A 66 LYS C . 34720 1 447 . 1 . 1 39 39 LYS CA C 13 54.577 0.300 . . . . . . A 66 LYS CA . 34720 1 448 . 1 . 1 39 39 LYS CB C 13 36.259 0.300 . . . . . . A 66 LYS CB . 34720 1 449 . 1 . 1 39 39 LYS CG C 13 24.509 0.300 . . . . . . A 66 LYS CG . 34720 1 450 . 1 . 1 39 39 LYS CD C 13 29.212 0.300 . . . . . . A 66 LYS CD . 34720 1 451 . 1 . 1 39 39 LYS CE C 13 41.217 0.300 . . . . . . A 66 LYS CE . 34720 1 452 . 1 . 1 39 39 LYS N N 15 126.822 0.300 . . . . . . A 66 LYS N . 34720 1 453 . 1 . 1 40 40 ILE H H 1 9.337 0.020 . . . . . . A 67 ILE H . 34720 1 454 . 1 . 1 40 40 ILE HA H 1 5.109 0.020 . . . . . . A 67 ILE HA . 34720 1 455 . 1 . 1 40 40 ILE HB H 1 1.461 0.020 . . . . . . A 67 ILE HB . 34720 1 456 . 1 . 1 40 40 ILE HG12 H 1 1.204 0.020 . . . . . . A 67 ILE HG12 . 34720 1 457 . 1 . 1 40 40 ILE HG13 H 1 1.573 0.020 . . . . . . A 67 ILE HG13 . 34720 1 458 . 1 . 1 40 40 ILE HG21 H 1 0.830 0.020 . . . . . . A 67 ILE HG21 . 34720 1 459 . 1 . 1 40 40 ILE HG22 H 1 0.830 0.020 . . . . . . A 67 ILE HG22 . 34720 1 460 . 1 . 1 40 40 ILE HG23 H 1 0.830 0.020 . . . . . . A 67 ILE HG23 . 34720 1 461 . 1 . 1 40 40 ILE HD11 H 1 0.780 0.020 . . . . . . A 67 ILE HD11 . 34720 1 462 . 1 . 1 40 40 ILE HD12 H 1 0.780 0.020 . . . . . . A 67 ILE HD12 . 34720 1 463 . 1 . 1 40 40 ILE HD13 H 1 0.780 0.020 . . . . . . A 67 ILE HD13 . 34720 1 464 . 1 . 1 40 40 ILE C C 13 174.045 0.300 . . . . . . A 67 ILE C . 34720 1 465 . 1 . 1 40 40 ILE CA C 13 59.402 0.300 . . . . . . A 67 ILE CA . 34720 1 466 . 1 . 1 40 40 ILE CB C 13 43.052 0.300 . . . . . . A 67 ILE CB . 34720 1 467 . 1 . 1 40 40 ILE CG1 C 13 28.156 0.300 . . . . . . A 67 ILE CG1 . 34720 1 468 . 1 . 1 40 40 ILE CG2 C 13 15.711 0.300 . . . . . . A 67 ILE CG2 . 34720 1 469 . 1 . 1 40 40 ILE CD1 C 13 13.432 0.300 . . . . . . A 67 ILE CD1 . 34720 1 470 . 1 . 1 40 40 ILE N N 15 126.463 0.300 . . . . . . A 67 ILE N . 34720 1 471 . 1 . 1 41 41 ASN H H 1 8.548 0.020 . . . . . . A 68 ASN H . 34720 1 472 . 1 . 1 41 41 ASN HA H 1 5.842 0.020 . . . . . . A 68 ASN HA . 34720 1 473 . 1 . 1 41 41 ASN HB2 H 1 2.699 0.020 . . . . . . A 68 ASN HB2 . 34720 1 474 . 1 . 1 41 41 ASN HB3 H 1 2.893 0.020 . . . . . . A 68 ASN HB3 . 34720 1 475 . 1 . 1 41 41 ASN HD21 H 1 7.182 0.020 . . . . . . A 68 ASN HD21 . 34720 1 476 . 1 . 1 41 41 ASN HD22 H 1 6.673 0.020 . . . . . . A 68 ASN HD22 . 34720 1 477 . 1 . 1 41 41 ASN C C 13 173.415 0.300 . . . . . . A 68 ASN C . 34720 1 478 . 1 . 1 41 41 ASN CA C 13 51.554 0.300 . . . . . . A 68 ASN CA . 34720 1 479 . 1 . 1 41 41 ASN CB C 13 40.664 0.300 . . . . . . A 68 ASN CB . 34720 1 480 . 1 . 1 41 41 ASN N N 15 125.679 0.300 . . . . . . A 68 ASN N . 34720 1 481 . 1 . 1 41 41 ASN ND2 N 15 110.965 0.300 . . . . . . A 68 ASN ND2 . 34720 1 482 . 1 . 1 42 42 ALA H H 1 8.697 0.020 . . . . . . A 69 ALA H . 34720 1 483 . 1 . 1 42 42 ALA HA H 1 4.842 0.020 . . . . . . A 69 ALA HA . 34720 1 484 . 1 . 1 42 42 ALA HB1 H 1 1.312 0.020 . . . . . . A 69 ALA HB1 . 34720 1 485 . 1 . 1 42 42 ALA HB2 H 1 1.312 0.020 . . . . . . A 69 ALA HB2 . 34720 1 486 . 1 . 1 42 42 ALA HB3 H 1 1.312 0.020 . . . . . . A 69 ALA HB3 . 34720 1 487 . 1 . 1 42 42 ALA C C 13 174.640 0.300 . . . . . . A 69 ALA C . 34720 1 488 . 1 . 1 42 42 ALA CA C 13 51.300 0.300 . . . . . . A 69 ALA CA . 34720 1 489 . 1 . 1 42 42 ALA CB C 13 22.082 0.300 . . . . . . A 69 ALA CB . 34720 1 490 . 1 . 1 42 42 ALA N N 15 123.228 0.300 . . . . . . A 69 ALA N . 34720 1 491 . 1 . 1 43 43 ASP H H 1 8.430 0.020 . . . . . . A 70 ASP H . 34720 1 492 . 1 . 1 43 43 ASP HA H 1 4.925 0.020 . . . . . . A 70 ASP HA . 34720 1 493 . 1 . 1 43 43 ASP HB2 H 1 2.801 0.020 . . . . . . A 70 ASP HB2 . 34720 1 494 . 1 . 1 43 43 ASP HB3 H 1 2.863 0.020 . . . . . . A 70 ASP HB3 . 34720 1 495 . 1 . 1 43 43 ASP C C 13 176.199 0.300 . . . . . . A 70 ASP C . 34720 1 496 . 1 . 1 43 43 ASP CA C 13 56.989 0.300 . . . . . . A 70 ASP CA . 34720 1 497 . 1 . 1 43 43 ASP CB C 13 42.164 0.300 . . . . . . A 70 ASP CB . 34720 1 498 . 1 . 1 43 43 ASP N N 15 118.922 0.300 . . . . . . A 70 ASP N . 34720 1 499 . 1 . 1 44 44 LYS H H 1 8.018 0.020 . . . . . . A 71 LYS H . 34720 1 500 . 1 . 1 44 44 LYS HA H 1 5.343 0.020 . . . . . . A 71 LYS HA . 34720 1 501 . 1 . 1 44 44 LYS HB2 H 1 1.782 0.020 . . . . . . A 71 LYS HB2 . 34720 1 502 . 1 . 1 44 44 LYS HB3 H 1 1.782 0.020 . . . . . . A 71 LYS HB3 . 34720 1 503 . 1 . 1 44 44 LYS HG2 H 1 1.406 0.020 . . . . . . A 71 LYS HG2 . 34720 1 504 . 1 . 1 44 44 LYS HG3 H 1 1.406 0.020 . . . . . . A 71 LYS HG3 . 34720 1 505 . 1 . 1 44 44 LYS C C 13 174.476 0.300 . . . . . . A 71 LYS C . 34720 1 506 . 1 . 1 44 44 LYS CA C 13 55.029 0.300 . . . . . . A 71 LYS CA . 34720 1 507 . 1 . 1 44 44 LYS CB C 13 35.708 0.300 . . . . . . A 71 LYS CB . 34720 1 508 . 1 . 1 44 44 LYS CG C 13 24.707 0.300 . . . . . . A 71 LYS CG . 34720 1 509 . 1 . 1 44 44 LYS CD C 13 29.231 0.300 . . . . . . A 71 LYS CD . 34720 1 510 . 1 . 1 44 44 LYS CE C 13 41.899 0.300 . . . . . . A 71 LYS CE . 34720 1 511 . 1 . 1 44 44 LYS N N 15 119.117 0.300 . . . . . . A 71 LYS N . 34720 1 512 . 1 . 1 45 45 VAL H H 1 9.761 0.020 . . . . . . A 72 VAL H . 34720 1 513 . 1 . 1 45 45 VAL HA H 1 5.504 0.020 . . . . . . A 72 VAL HA . 34720 1 514 . 1 . 1 45 45 VAL HB H 1 1.939 0.020 . . . . . . A 72 VAL HB . 34720 1 515 . 1 . 1 45 45 VAL HG11 H 1 0.855 0.020 . . . . . . A 72 VAL HG11 . 34720 1 516 . 1 . 1 45 45 VAL HG12 H 1 0.855 0.020 . . . . . . A 72 VAL HG12 . 34720 1 517 . 1 . 1 45 45 VAL HG13 H 1 0.855 0.020 . . . . . . A 72 VAL HG13 . 34720 1 518 . 1 . 1 45 45 VAL HG21 H 1 0.887 0.020 . . . . . . A 72 VAL HG21 . 34720 1 519 . 1 . 1 45 45 VAL HG22 H 1 0.887 0.020 . . . . . . A 72 VAL HG22 . 34720 1 520 . 1 . 1 45 45 VAL HG23 H 1 0.887 0.020 . . . . . . A 72 VAL HG23 . 34720 1 521 . 1 . 1 45 45 VAL C C 13 173.259 0.300 . . . . . . A 72 VAL C . 34720 1 522 . 1 . 1 45 45 VAL CA C 13 60.288 0.300 . . . . . . A 72 VAL CA . 34720 1 523 . 1 . 1 45 45 VAL CB C 13 36.547 0.300 . . . . . . A 72 VAL CB . 34720 1 524 . 1 . 1 45 45 VAL CG1 C 13 23.172 0.300 . . . . . . A 72 VAL CG1 . 34720 1 525 . 1 . 1 45 45 VAL CG2 C 13 21.592 0.300 . . . . . . A 72 VAL CG2 . 34720 1 526 . 1 . 1 45 45 VAL N N 15 127.104 0.300 . . . . . . A 72 VAL N . 34720 1 527 . 1 . 1 46 46 VAL H H 1 9.759 0.020 . . . . . . A 73 VAL H . 34720 1 528 . 1 . 1 46 46 VAL HA H 1 4.909 0.020 . . . . . . A 73 VAL HA . 34720 1 529 . 1 . 1 46 46 VAL HB H 1 2.238 0.020 . . . . . . A 73 VAL HB . 34720 1 530 . 1 . 1 46 46 VAL HG11 H 1 0.888 0.020 . . . . . . A 73 VAL HG11 . 34720 1 531 . 1 . 1 46 46 VAL HG12 H 1 0.888 0.020 . . . . . . A 73 VAL HG12 . 34720 1 532 . 1 . 1 46 46 VAL HG13 H 1 0.888 0.020 . . . . . . A 73 VAL HG13 . 34720 1 533 . 1 . 1 46 46 VAL HG21 H 1 1.082 0.020 . . . . . . A 73 VAL HG21 . 34720 1 534 . 1 . 1 46 46 VAL HG22 H 1 1.082 0.020 . . . . . . A 73 VAL HG22 . 34720 1 535 . 1 . 1 46 46 VAL HG23 H 1 1.082 0.020 . . . . . . A 73 VAL HG23 . 34720 1 536 . 1 . 1 46 46 VAL C C 13 176.347 0.300 . . . . . . A 73 VAL C . 34720 1 537 . 1 . 1 46 46 VAL CA C 13 61.290 0.300 . . . . . . A 73 VAL CA . 34720 1 538 . 1 . 1 46 46 VAL CB C 13 34.469 0.300 . . . . . . A 73 VAL CB . 34720 1 539 . 1 . 1 46 46 VAL CG1 C 13 21.271 0.300 . . . . . . A 73 VAL CG1 . 34720 1 540 . 1 . 1 46 46 VAL CG2 C 13 21.314 0.300 . . . . . . A 73 VAL CG2 . 34720 1 541 . 1 . 1 46 46 VAL N N 15 128.886 0.300 . . . . . . A 73 VAL N . 34720 1 542 . 1 . 1 47 47 VAL H H 1 9.531 0.020 . . . . . . A 74 VAL H . 34720 1 543 . 1 . 1 47 47 VAL HA H 1 5.096 0.020 . . . . . . A 74 VAL HA . 34720 1 544 . 1 . 1 47 47 VAL HB H 1 2.126 0.020 . . . . . . A 74 VAL HB . 34720 1 545 . 1 . 1 47 47 VAL HG11 H 1 0.841 0.020 . . . . . . A 74 VAL HG11 . 34720 1 546 . 1 . 1 47 47 VAL HG12 H 1 0.841 0.020 . . . . . . A 74 VAL HG12 . 34720 1 547 . 1 . 1 47 47 VAL HG13 H 1 0.841 0.020 . . . . . . A 74 VAL HG13 . 34720 1 548 . 1 . 1 47 47 VAL HG21 H 1 0.915 0.020 . . . . . . A 74 VAL HG21 . 34720 1 549 . 1 . 1 47 47 VAL HG22 H 1 0.915 0.020 . . . . . . A 74 VAL HG22 . 34720 1 550 . 1 . 1 47 47 VAL HG23 H 1 0.915 0.020 . . . . . . A 74 VAL HG23 . 34720 1 551 . 1 . 1 47 47 VAL C C 13 174.784 0.300 . . . . . . A 74 VAL C . 34720 1 552 . 1 . 1 47 47 VAL CA C 13 61.237 0.300 . . . . . . A 74 VAL CA . 34720 1 553 . 1 . 1 47 47 VAL CB C 13 32.871 0.300 . . . . . . A 74 VAL CB . 34720 1 554 . 1 . 1 47 47 VAL CG1 C 13 20.907 0.300 . . . . . . A 74 VAL CG1 . 34720 1 555 . 1 . 1 47 47 VAL CG2 C 13 21.604 0.300 . . . . . . A 74 VAL CG2 . 34720 1 556 . 1 . 1 47 47 VAL N N 15 130.023 0.300 . . . . . . A 74 VAL N . 34720 1 557 . 1 . 1 48 48 THR H H 1 8.934 0.020 . . . . . . A 75 THR H . 34720 1 558 . 1 . 1 48 48 THR HA H 1 4.887 0.020 . . . . . . A 75 THR HA . 34720 1 559 . 1 . 1 48 48 THR HB H 1 4.008 0.020 . . . . . . A 75 THR HB . 34720 1 560 . 1 . 1 48 48 THR HG21 H 1 1.184 0.020 . . . . . . A 75 THR HG21 . 34720 1 561 . 1 . 1 48 48 THR HG22 H 1 1.184 0.020 . . . . . . A 75 THR HG22 . 34720 1 562 . 1 . 1 48 48 THR HG23 H 1 1.184 0.020 . . . . . . A 75 THR HG23 . 34720 1 563 . 1 . 1 48 48 THR C C 13 174.005 0.300 . . . . . . A 75 THR C . 34720 1 564 . 1 . 1 48 48 THR CA C 13 61.399 0.300 . . . . . . A 75 THR CA . 34720 1 565 . 1 . 1 48 48 THR CB C 13 70.736 0.300 . . . . . . A 75 THR CB . 34720 1 566 . 1 . 1 48 48 THR CG2 C 13 21.720 0.300 . . . . . . A 75 THR CG2 . 34720 1 567 . 1 . 1 48 48 THR N N 15 122.202 0.300 . . . . . . A 75 THR N . 34720 1 568 . 1 . 1 49 49 ARG H H 1 8.828 0.020 . . . . . . A 76 ARG H . 34720 1 569 . 1 . 1 49 49 ARG HA H 1 4.726 0.020 . . . . . . A 76 ARG HA . 34720 1 570 . 1 . 1 49 49 ARG HB2 H 1 1.744 0.020 . . . . . . A 76 ARG HB2 . 34720 1 571 . 1 . 1 49 49 ARG HB3 H 1 1.883 0.020 . . . . . . A 76 ARG HB3 . 34720 1 572 . 1 . 1 49 49 ARG HG2 H 1 1.557 0.020 . . . . . . A 76 ARG HG2 . 34720 1 573 . 1 . 1 49 49 ARG HG3 H 1 1.557 0.020 . . . . . . A 76 ARG HG3 . 34720 1 574 . 1 . 1 49 49 ARG CA C 13 53.380 0.300 . . . . . . A 76 ARG CA . 34720 1 575 . 1 . 1 49 49 ARG CB C 13 30.643 0.300 . . . . . . A 76 ARG CB . 34720 1 576 . 1 . 1 49 49 ARG CD C 13 43.570 0.300 . . . . . . A 76 ARG CD . 34720 1 577 . 1 . 1 49 49 ARG N N 15 124.792 0.300 . . . . . . A 76 ARG N . 34720 1 578 . 1 . 1 50 50 PRO HA H 1 4.334 0.020 . . . . . . A 77 PRO HA . 34720 1 579 . 1 . 1 50 50 PRO HB2 H 1 1.912 0.020 . . . . . . A 77 PRO HB2 . 34720 1 580 . 1 . 1 50 50 PRO HB3 H 1 2.172 0.020 . . . . . . A 77 PRO HB3 . 34720 1 581 . 1 . 1 50 50 PRO HG2 H 1 1.832 0.020 . . . . . . A 77 PRO HG2 . 34720 1 582 . 1 . 1 50 50 PRO HG3 H 1 2.043 0.020 . . . . . . A 77 PRO HG3 . 34720 1 583 . 1 . 1 50 50 PRO HD2 H 1 3.538 0.020 . . . . . . A 77 PRO HD2 . 34720 1 584 . 1 . 1 50 50 PRO HD3 H 1 3.710 0.020 . . . . . . A 77 PRO HD3 . 34720 1 585 . 1 . 1 50 50 PRO CA C 13 63.685 0.300 . . . . . . A 77 PRO CA . 34720 1 586 . 1 . 1 50 50 PRO CB C 13 31.726 0.300 . . . . . . A 77 PRO CB . 34720 1 587 . 1 . 1 50 50 PRO CG C 13 27.501 0.300 . . . . . . A 77 PRO CG . 34720 1 588 . 1 . 1 50 50 PRO CD C 13 50.685 0.300 . . . . . . A 77 PRO CD . 34720 1 589 . 1 . 1 51 51 GLY HA2 H 1 3.895 0.020 . . . . . . A 78 GLY HA2 . 34720 1 590 . 1 . 1 51 51 GLY HA3 H 1 3.895 0.020 . . . . . . A 78 GLY HA3 . 34720 1 591 . 1 . 1 51 51 GLY C C 13 174.778 0.300 . . . . . . A 78 GLY C . 34720 1 592 . 1 . 1 51 51 GLY CA C 13 45.460 0.300 . . . . . . A 78 GLY CA . 34720 1 593 . 1 . 1 52 52 GLY H H 1 8.266 0.020 . . . . . . A 79 GLY H . 34720 1 594 . 1 . 1 52 52 GLY HA2 H 1 3.732 0.020 . . . . . . A 79 GLY HA2 . 34720 1 595 . 1 . 1 52 52 GLY HA3 H 1 4.011 0.020 . . . . . . A 79 GLY HA3 . 34720 1 596 . 1 . 1 52 52 GLY C C 13 173.898 0.300 . . . . . . A 79 GLY C . 34720 1 597 . 1 . 1 52 52 GLY CA C 13 45.460 0.300 . . . . . . A 79 GLY CA . 34720 1 598 . 1 . 1 52 52 GLY N N 15 108.770 0.300 . . . . . . A 79 GLY N . 34720 1 599 . 1 . 1 53 53 GLU H H 1 7.480 0.020 . . . . . . A 80 GLU H . 34720 1 600 . 1 . 1 53 53 GLU HA H 1 4.234 0.020 . . . . . . A 80 GLU HA . 34720 1 601 . 1 . 1 53 53 GLU HB2 H 1 1.851 0.020 . . . . . . A 80 GLU HB2 . 34720 1 602 . 1 . 1 53 53 GLU HB3 H 1 1.851 0.020 . . . . . . A 80 GLU HB3 . 34720 1 603 . 1 . 1 53 53 GLU HG2 H 1 2.050 0.020 . . . . . . A 80 GLU HG2 . 34720 1 604 . 1 . 1 53 53 GLU HG3 H 1 2.177 0.020 . . . . . . A 80 GLU HG3 . 34720 1 605 . 1 . 1 53 53 GLU CA C 13 56.116 0.300 . . . . . . A 80 GLU CA . 34720 1 606 . 1 . 1 53 53 GLU CB C 13 30.320 0.300 . . . . . . A 80 GLU CB . 34720 1 607 . 1 . 1 53 53 GLU N N 15 120.212 0.300 . . . . . . A 80 GLU N . 34720 1 608 . 1 . 1 54 54 GLN HA H 1 4.267 0.020 . . . . . . A 81 GLN HA . 34720 1 609 . 1 . 1 54 54 GLN HB2 H 1 1.736 0.020 . . . . . . A 81 GLN HB2 . 34720 1 610 . 1 . 1 54 54 GLN HB3 H 1 1.852 0.020 . . . . . . A 81 GLN HB3 . 34720 1 611 . 1 . 1 54 54 GLN C C 13 177.223 0.300 . . . . . . A 81 GLN C . 34720 1 612 . 1 . 1 54 54 GLN CA C 13 56.624 0.300 . . . . . . A 81 GLN CA . 34720 1 613 . 1 . 1 54 54 GLN CB C 13 32.582 0.300 . . . . . . A 81 GLN CB . 34720 1 614 . 1 . 1 54 54 GLN CG C 13 36.176 0.300 . . . . . . A 81 GLN CG . 34720 1 615 . 1 . 1 55 55 GLY H H 1 8.440 0.020 . . . . . . A 82 GLY H . 34720 1 616 . 1 . 1 55 55 GLY HA2 H 1 3.895 0.020 . . . . . . A 82 GLY HA2 . 34720 1 617 . 1 . 1 55 55 GLY HA3 H 1 4.048 0.020 . . . . . . A 82 GLY HA3 . 34720 1 618 . 1 . 1 55 55 GLY C C 13 173.679 0.300 . . . . . . A 82 GLY C . 34720 1 619 . 1 . 1 55 55 GLY CA C 13 45.082 0.300 . . . . . . A 82 GLY CA . 34720 1 620 . 1 . 1 55 55 GLY N N 15 109.547 0.300 . . . . . . A 82 GLY N . 34720 1 621 . 1 . 1 56 56 LYS H H 1 7.622 0.020 . . . . . . A 83 LYS H . 34720 1 622 . 1 . 1 56 56 LYS HA H 1 4.520 0.020 . . . . . . A 83 LYS HA . 34720 1 623 . 1 . 1 56 56 LYS HB2 H 1 1.676 0.020 . . . . . . A 83 LYS HB2 . 34720 1 624 . 1 . 1 56 56 LYS HB3 H 1 1.915 0.020 . . . . . . A 83 LYS HB3 . 34720 1 625 . 1 . 1 56 56 LYS HG2 H 1 1.225 0.020 . . . . . . A 83 LYS HG2 . 34720 1 626 . 1 . 1 56 56 LYS HG3 H 1 1.365 0.020 . . . . . . A 83 LYS HG3 . 34720 1 627 . 1 . 1 56 56 LYS C C 13 175.305 0.300 . . . . . . A 83 LYS C . 34720 1 628 . 1 . 1 56 56 LYS CA C 13 54.559 0.300 . . . . . . A 83 LYS CA . 34720 1 629 . 1 . 1 56 56 LYS CB C 13 33.701 0.300 . . . . . . A 83 LYS CB . 34720 1 630 . 1 . 1 56 56 LYS CG C 13 25.090 0.300 . . . . . . A 83 LYS CG . 34720 1 631 . 1 . 1 56 56 LYS N N 15 117.478 0.300 . . . . . . A 83 LYS N . 34720 1 632 . 1 . 1 57 57 GLU H H 1 8.891 0.020 . . . . . . A 84 GLU H . 34720 1 633 . 1 . 1 57 57 GLU HA H 1 4.523 0.020 . . . . . . A 84 GLU HA . 34720 1 634 . 1 . 1 57 57 GLU HB2 H 1 2.117 0.020 . . . . . . A 84 GLU HB2 . 34720 1 635 . 1 . 1 57 57 GLU HB3 H 1 2.117 0.020 . . . . . . A 84 GLU HB3 . 34720 1 636 . 1 . 1 57 57 GLU HG2 H 1 2.203 0.020 . . . . . . A 84 GLU HG2 . 34720 1 637 . 1 . 1 57 57 GLU HG3 H 1 2.345 0.020 . . . . . . A 84 GLU HG3 . 34720 1 638 . 1 . 1 57 57 GLU C C 13 175.865 0.300 . . . . . . A 84 GLU C . 34720 1 639 . 1 . 1 57 57 GLU CA C 13 59.474 0.300 . . . . . . A 84 GLU CA . 34720 1 640 . 1 . 1 57 57 GLU CB C 13 29.889 0.300 . . . . . . A 84 GLU CB . 34720 1 641 . 1 . 1 57 57 GLU CG C 13 38.636 0.300 . . . . . . A 84 GLU CG . 34720 1 642 . 1 . 1 57 57 GLU N N 15 120.042 0.300 . . . . . . A 84 GLU N . 34720 1 643 . 1 . 1 58 58 VAL H H 1 8.545 0.020 . . . . . . A 85 VAL H . 34720 1 644 . 1 . 1 58 58 VAL HA H 1 4.564 0.020 . . . . . . A 85 VAL HA . 34720 1 645 . 1 . 1 58 58 VAL HB H 1 1.927 0.020 . . . . . . A 85 VAL HB . 34720 1 646 . 1 . 1 58 58 VAL HG11 H 1 0.718 0.020 . . . . . . A 85 VAL HG11 . 34720 1 647 . 1 . 1 58 58 VAL HG12 H 1 0.718 0.020 . . . . . . A 85 VAL HG12 . 34720 1 648 . 1 . 1 58 58 VAL HG13 H 1 0.718 0.020 . . . . . . A 85 VAL HG13 . 34720 1 649 . 1 . 1 58 58 VAL HG21 H 1 0.954 0.020 . . . . . . A 85 VAL HG21 . 34720 1 650 . 1 . 1 58 58 VAL HG22 H 1 0.954 0.020 . . . . . . A 85 VAL HG22 . 34720 1 651 . 1 . 1 58 58 VAL HG23 H 1 0.954 0.020 . . . . . . A 85 VAL HG23 . 34720 1 652 . 1 . 1 58 58 VAL C C 13 174.361 0.300 . . . . . . A 85 VAL C . 34720 1 653 . 1 . 1 58 58 VAL CA C 13 61.073 0.300 . . . . . . A 85 VAL CA . 34720 1 654 . 1 . 1 58 58 VAL CB C 13 34.902 0.300 . . . . . . A 85 VAL CB . 34720 1 655 . 1 . 1 58 58 VAL CG1 C 13 21.559 0.300 . . . . . . A 85 VAL CG1 . 34720 1 656 . 1 . 1 58 58 VAL CG2 C 13 20.865 0.300 . . . . . . A 85 VAL CG2 . 34720 1 657 . 1 . 1 58 58 VAL N N 15 120.197 0.300 . . . . . . A 85 VAL N . 34720 1 658 . 1 . 1 59 59 ILE H H 1 8.661 0.020 . . . . . . A 86 ILE H . 34720 1 659 . 1 . 1 59 59 ILE HA H 1 4.734 0.020 . . . . . . A 86 ILE HA . 34720 1 660 . 1 . 1 59 59 ILE HB H 1 1.803 0.020 . . . . . . A 86 ILE HB . 34720 1 661 . 1 . 1 59 59 ILE HG12 H 1 0.991 0.020 . . . . . . A 86 ILE HG12 . 34720 1 662 . 1 . 1 59 59 ILE HG13 H 1 1.472 0.020 . . . . . . A 86 ILE HG13 . 34720 1 663 . 1 . 1 59 59 ILE HG21 H 1 0.748 0.020 . . . . . . A 86 ILE HG21 . 34720 1 664 . 1 . 1 59 59 ILE HG22 H 1 0.748 0.020 . . . . . . A 86 ILE HG22 . 34720 1 665 . 1 . 1 59 59 ILE HG23 H 1 0.748 0.020 . . . . . . A 86 ILE HG23 . 34720 1 666 . 1 . 1 59 59 ILE HD11 H 1 0.738 0.020 . . . . . . A 86 ILE HD11 . 34720 1 667 . 1 . 1 59 59 ILE HD12 H 1 0.738 0.020 . . . . . . A 86 ILE HD12 . 34720 1 668 . 1 . 1 59 59 ILE HD13 H 1 0.738 0.020 . . . . . . A 86 ILE HD13 . 34720 1 669 . 1 . 1 59 59 ILE C C 13 174.032 0.300 . . . . . . A 86 ILE C . 34720 1 670 . 1 . 1 59 59 ILE CA C 13 60.033 0.300 . . . . . . A 86 ILE CA . 34720 1 671 . 1 . 1 59 59 ILE CB C 13 41.031 0.300 . . . . . . A 86 ILE CB . 34720 1 672 . 1 . 1 59 59 ILE CG1 C 13 27.831 0.300 . . . . . . A 86 ILE CG1 . 34720 1 673 . 1 . 1 59 59 ILE CG2 C 13 17.244 0.300 . . . . . . A 86 ILE CG2 . 34720 1 674 . 1 . 1 59 59 ILE CD1 C 13 14.030 0.300 . . . . . . A 86 ILE CD1 . 34720 1 675 . 1 . 1 59 59 ILE N N 15 124.453 0.300 . . . . . . A 86 ILE N . 34720 1 676 . 1 . 1 60 60 ASP H H 1 9.077 0.020 . . . . . . A 87 ASP H . 34720 1 677 . 1 . 1 60 60 ASP HA H 1 5.984 0.020 . . . . . . A 87 ASP HA . 34720 1 678 . 1 . 1 60 60 ASP HB2 H 1 2.412 0.020 . . . . . . A 87 ASP HB2 . 34720 1 679 . 1 . 1 60 60 ASP HB3 H 1 2.651 0.020 . . . . . . A 87 ASP HB3 . 34720 1 680 . 1 . 1 60 60 ASP C C 13 174.627 0.300 . . . . . . A 87 ASP C . 34720 1 681 . 1 . 1 60 60 ASP CA C 13 53.632 0.300 . . . . . . A 87 ASP CA . 34720 1 682 . 1 . 1 60 60 ASP CB C 13 45.207 0.300 . . . . . . A 87 ASP CB . 34720 1 683 . 1 . 1 60 60 ASP N N 15 126.858 0.300 . . . . . . A 87 ASP N . 34720 1 684 . 1 . 1 61 61 GLY H H 1 9.528 0.020 . . . . . . A 88 GLY H . 34720 1 685 . 1 . 1 61 61 GLY HA2 H 1 2.940 0.020 . . . . . . A 88 GLY HA2 . 34720 1 686 . 1 . 1 61 61 GLY HA3 H 1 5.496 0.020 . . . . . . A 88 GLY HA3 . 34720 1 687 . 1 . 1 61 61 GLY C C 13 170.756 0.300 . . . . . . A 88 GLY C . 34720 1 688 . 1 . 1 61 61 GLY CA C 13 43.880 0.300 . . . . . . A 88 GLY CA . 34720 1 689 . 1 . 1 61 61 GLY N N 15 108.026 0.300 . . . . . . A 88 GLY N . 34720 1 690 . 1 . 1 62 62 TYR H H 1 9.134 0.020 . . . . . . A 89 TYR H . 34720 1 691 . 1 . 1 62 62 TYR HA H 1 5.556 0.020 . . . . . . A 89 TYR HA . 34720 1 692 . 1 . 1 62 62 TYR HB2 H 1 2.903 0.020 . . . . . . A 89 TYR HB2 . 34720 1 693 . 1 . 1 62 62 TYR HB3 H 1 3.346 0.020 . . . . . . A 89 TYR HB3 . 34720 1 694 . 1 . 1 62 62 TYR HD1 H 1 7.148 0.020 . . . . . . A 89 TYR HD1 . 34720 1 695 . 1 . 1 62 62 TYR HD2 H 1 7.148 0.020 . . . . . . A 89 TYR HD2 . 34720 1 696 . 1 . 1 62 62 TYR C C 13 175.683 0.300 . . . . . . A 89 TYR C . 34720 1 697 . 1 . 1 62 62 TYR CA C 13 56.461 0.300 . . . . . . A 89 TYR CA . 34720 1 698 . 1 . 1 62 62 TYR CB C 13 41.317 0.300 . . . . . . A 89 TYR CB . 34720 1 699 . 1 . 1 62 62 TYR CD1 C 13 133.658 0.300 . . . . . . A 89 TYR CD1 . 34720 1 700 . 1 . 1 62 62 TYR N N 15 120.658 0.300 . . . . . . A 89 TYR N . 34720 1 701 . 1 . 1 63 63 GLY H H 1 8.926 0.020 . . . . . . A 90 GLY H . 34720 1 702 . 1 . 1 63 63 GLY HA2 H 1 3.857 0.020 . . . . . . A 90 GLY HA2 . 34720 1 703 . 1 . 1 63 63 GLY HA3 H 1 4.598 0.020 . . . . . . A 90 GLY HA3 . 34720 1 704 . 1 . 1 63 63 GLY C C 13 170.520 0.300 . . . . . . A 90 GLY C . 34720 1 705 . 1 . 1 63 63 GLY CA C 13 45.670 0.300 . . . . . . A 90 GLY CA . 34720 1 706 . 1 . 1 63 63 GLY N N 15 111.471 0.300 . . . . . . A 90 GLY N . 34720 1 707 . 1 . 1 64 64 LYS H H 1 8.699 0.020 . . . . . . A 91 LYS H . 34720 1 708 . 1 . 1 64 64 LYS HA H 1 4.972 0.020 . . . . . . A 91 LYS HA . 34720 1 709 . 1 . 1 64 64 LYS HB2 H 1 1.688 0.020 . . . . . . A 91 LYS HB2 . 34720 1 710 . 1 . 1 64 64 LYS HB3 H 1 1.870 0.020 . . . . . . A 91 LYS HB3 . 34720 1 711 . 1 . 1 64 64 LYS HG2 H 1 1.390 0.020 . . . . . . A 91 LYS HG2 . 34720 1 712 . 1 . 1 64 64 LYS HG3 H 1 1.429 0.020 . . . . . . A 91 LYS HG3 . 34720 1 713 . 1 . 1 64 64 LYS HE2 H 1 3.017 0.020 . . . . . . A 91 LYS HE2 . 34720 1 714 . 1 . 1 64 64 LYS HE3 H 1 3.017 0.020 . . . . . . A 91 LYS HE3 . 34720 1 715 . 1 . 1 64 64 LYS CA C 13 53.288 0.300 . . . . . . A 91 LYS CA . 34720 1 716 . 1 . 1 64 64 LYS CB C 13 33.029 0.300 . . . . . . A 91 LYS CB . 34720 1 717 . 1 . 1 64 64 LYS CG C 13 24.164 0.300 . . . . . . A 91 LYS CG . 34720 1 718 . 1 . 1 64 64 LYS CD C 13 29.331 0.300 . . . . . . A 91 LYS CD . 34720 1 719 . 1 . 1 64 64 LYS CE C 13 42.313 0.300 . . . . . . A 91 LYS CE . 34720 1 720 . 1 . 1 64 64 LYS N N 15 119.109 0.300 . . . . . . A 91 LYS N . 34720 1 721 . 1 . 1 65 65 PRO HA H 1 4.450 0.020 . . . . . . A 92 PRO HA . 34720 1 722 . 1 . 1 65 65 PRO HB2 H 1 2.117 0.020 . . . . . . A 92 PRO HB2 . 34720 1 723 . 1 . 1 65 65 PRO HB3 H 1 2.370 0.020 . . . . . . A 92 PRO HB3 . 34720 1 724 . 1 . 1 65 65 PRO HG2 H 1 1.484 0.020 . . . . . . A 92 PRO HG2 . 34720 1 725 . 1 . 1 65 65 PRO HG3 H 1 1.484 0.020 . . . . . . A 92 PRO HG3 . 34720 1 726 . 1 . 1 65 65 PRO HD2 H 1 3.382 0.020 . . . . . . A 92 PRO HD2 . 34720 1 727 . 1 . 1 65 65 PRO HD3 H 1 3.418 0.020 . . . . . . A 92 PRO HD3 . 34720 1 728 . 1 . 1 65 65 PRO C C 13 178.300 0.300 . . . . . . A 92 PRO C . 34720 1 729 . 1 . 1 65 65 PRO CA C 13 62.876 0.300 . . . . . . A 92 PRO CA . 34720 1 730 . 1 . 1 65 65 PRO CB C 13 33.300 0.300 . . . . . . A 92 PRO CB . 34720 1 731 . 1 . 1 65 65 PRO CG C 13 23.051 0.300 . . . . . . A 92 PRO CG . 34720 1 732 . 1 . 1 65 65 PRO CD C 13 50.216 0.300 . . . . . . A 92 PRO CD . 34720 1 733 . 1 . 1 66 66 ALA H H 1 8.530 0.020 . . . . . . A 93 ALA H . 34720 1 734 . 1 . 1 66 66 ALA HA H 1 4.841 0.020 . . . . . . A 93 ALA HA . 34720 1 735 . 1 . 1 66 66 ALA HB1 H 1 1.287 0.020 . . . . . . A 93 ALA HB1 . 34720 1 736 . 1 . 1 66 66 ALA HB2 H 1 1.287 0.020 . . . . . . A 93 ALA HB2 . 34720 1 737 . 1 . 1 66 66 ALA HB3 H 1 1.287 0.020 . . . . . . A 93 ALA HB3 . 34720 1 738 . 1 . 1 66 66 ALA C C 13 177.350 0.300 . . . . . . A 93 ALA C . 34720 1 739 . 1 . 1 66 66 ALA CA C 13 52.188 0.300 . . . . . . A 93 ALA CA . 34720 1 740 . 1 . 1 66 66 ALA CB C 13 18.713 0.300 . . . . . . A 93 ALA CB . 34720 1 741 . 1 . 1 66 66 ALA N N 15 120.197 0.300 . . . . . . A 93 ALA N . 34720 1 742 . 1 . 1 67 67 THR H H 1 9.120 0.020 . . . . . . A 94 THR H . 34720 1 743 . 1 . 1 67 67 THR HA H 1 5.337 0.020 . . . . . . A 94 THR HA . 34720 1 744 . 1 . 1 67 67 THR HB H 1 4.463 0.020 . . . . . . A 94 THR HB . 34720 1 745 . 1 . 1 67 67 THR HG21 H 1 1.136 0.020 . . . . . . A 94 THR HG21 . 34720 1 746 . 1 . 1 67 67 THR HG22 H 1 1.136 0.020 . . . . . . A 94 THR HG22 . 34720 1 747 . 1 . 1 67 67 THR HG23 H 1 1.136 0.020 . . . . . . A 94 THR HG23 . 34720 1 748 . 1 . 1 67 67 THR C C 13 172.454 0.300 . . . . . . A 94 THR C . 34720 1 749 . 1 . 1 67 67 THR CA C 13 60.585 0.300 . . . . . . A 94 THR CA . 34720 1 750 . 1 . 1 67 67 THR CB C 13 72.063 0.300 . . . . . . A 94 THR CB . 34720 1 751 . 1 . 1 67 67 THR CG2 C 13 21.582 0.300 . . . . . . A 94 THR CG2 . 34720 1 752 . 1 . 1 67 67 THR N N 15 109.749 0.300 . . . . . . A 94 THR N . 34720 1 753 . 1 . 1 68 68 PHE H H 1 8.807 0.020 . . . . . . A 95 PHE H . 34720 1 754 . 1 . 1 68 68 PHE HA H 1 5.092 0.020 . . . . . . A 95 PHE HA . 34720 1 755 . 1 . 1 68 68 PHE HB2 H 1 2.450 0.020 . . . . . . A 95 PHE HB2 . 34720 1 756 . 1 . 1 68 68 PHE HB3 H 1 3.013 0.020 . . . . . . A 95 PHE HB3 . 34720 1 757 . 1 . 1 68 68 PHE HD1 H 1 6.765 0.020 . . . . . . A 95 PHE HD1 . 34720 1 758 . 1 . 1 68 68 PHE HD2 H 1 6.765 0.020 . . . . . . A 95 PHE HD2 . 34720 1 759 . 1 . 1 68 68 PHE C C 13 172.796 0.300 . . . . . . A 95 PHE C . 34720 1 760 . 1 . 1 68 68 PHE CA C 13 56.327 0.300 . . . . . . A 95 PHE CA . 34720 1 761 . 1 . 1 68 68 PHE CB C 13 43.624 0.300 . . . . . . A 95 PHE CB . 34720 1 762 . 1 . 1 68 68 PHE CD1 C 13 130.672 0.300 . . . . . . A 95 PHE CD1 . 34720 1 763 . 1 . 1 68 68 PHE N N 15 122.089 0.300 . . . . . . A 95 PHE N . 34720 1 764 . 1 . 1 69 69 TYR H H 1 8.288 0.020 . . . . . . A 96 TYR H . 34720 1 765 . 1 . 1 69 69 TYR HA H 1 5.050 0.020 . . . . . . A 96 TYR HA . 34720 1 766 . 1 . 1 69 69 TYR HB2 H 1 2.801 0.020 . . . . . . A 96 TYR HB2 . 34720 1 767 . 1 . 1 69 69 TYR HB3 H 1 2.928 0.020 . . . . . . A 96 TYR HB3 . 34720 1 768 . 1 . 1 69 69 TYR HD1 H 1 6.991 0.020 . . . . . . A 96 TYR HD1 . 34720 1 769 . 1 . 1 69 69 TYR HD2 H 1 6.991 0.020 . . . . . . A 96 TYR HD2 . 34720 1 770 . 1 . 1 69 69 TYR HE1 H 1 6.770 0.020 . . . . . . A 96 TYR HE1 . 34720 1 771 . 1 . 1 69 69 TYR HE2 H 1 6.770 0.020 . . . . . . A 96 TYR HE2 . 34720 1 772 . 1 . 1 69 69 TYR C C 13 172.688 0.300 . . . . . . A 96 TYR C . 34720 1 773 . 1 . 1 69 69 TYR CA C 13 56.768 0.300 . . . . . . A 96 TYR CA . 34720 1 774 . 1 . 1 69 69 TYR CB C 13 42.442 0.300 . . . . . . A 96 TYR CB . 34720 1 775 . 1 . 1 69 69 TYR CD1 C 13 133.125 0.300 . . . . . . A 96 TYR CD1 . 34720 1 776 . 1 . 1 69 69 TYR CE1 C 13 117.603 0.300 . . . . . . A 96 TYR CE1 . 34720 1 777 . 1 . 1 69 69 TYR N N 15 129.357 0.300 . . . . . . A 96 TYR N . 34720 1 778 . 1 . 1 70 70 GLN H H 1 8.498 0.020 . . . . . . A 97 GLN H . 34720 1 779 . 1 . 1 70 70 GLN HA H 1 4.805 0.020 . . . . . . A 97 GLN HA . 34720 1 780 . 1 . 1 70 70 GLN HB2 H 1 1.582 0.020 . . . . . . A 97 GLN HB2 . 34720 1 781 . 1 . 1 70 70 GLN HB3 H 1 1.915 0.020 . . . . . . A 97 GLN HB3 . 34720 1 782 . 1 . 1 70 70 GLN HG2 H 1 2.059 0.020 . . . . . . A 97 GLN HG2 . 34720 1 783 . 1 . 1 70 70 GLN HG3 H 1 2.059 0.020 . . . . . . A 97 GLN HG3 . 34720 1 784 . 1 . 1 70 70 GLN HE21 H 1 8.176 0.020 . . . . . . A 97 GLN HE21 . 34720 1 785 . 1 . 1 70 70 GLN C C 13 175.575 0.300 . . . . . . A 97 GLN C . 34720 1 786 . 1 . 1 70 70 GLN CA C 13 53.944 0.300 . . . . . . A 97 GLN CA . 34720 1 787 . 1 . 1 70 70 GLN CB C 13 32.159 0.300 . . . . . . A 97 GLN CB . 34720 1 788 . 1 . 1 70 70 GLN CG C 13 37.412 0.300 . . . . . . A 97 GLN CG . 34720 1 789 . 1 . 1 70 70 GLN N N 15 126.244 0.300 . . . . . . A 97 GLN N . 34720 1 790 . 1 . 1 71 71 MET H H 1 7.909 0.020 . . . . . . A 98 MET H . 34720 1 791 . 1 . 1 71 71 MET HA H 1 4.624 0.020 . . . . . . A 98 MET HA . 34720 1 792 . 1 . 1 71 71 MET HB2 H 1 2.060 0.020 . . . . . . A 98 MET HB2 . 34720 1 793 . 1 . 1 71 71 MET HB3 H 1 2.060 0.020 . . . . . . A 98 MET HB3 . 34720 1 794 . 1 . 1 71 71 MET C C 13 174.174 0.300 . . . . . . A 98 MET C . 34720 1 795 . 1 . 1 71 71 MET CA C 13 54.295 0.300 . . . . . . A 98 MET CA . 34720 1 796 . 1 . 1 71 71 MET CB C 13 31.831 0.300 . . . . . . A 98 MET CB . 34720 1 797 . 1 . 1 71 71 MET CG C 13 33.756 0.300 . . . . . . A 98 MET CG . 34720 1 798 . 1 . 1 71 71 MET N N 15 125.679 0.300 . . . . . . A 98 MET N . 34720 1 799 . 1 . 1 72 72 GLN H H 1 7.849 0.020 . . . . . . A 99 GLN H . 34720 1 800 . 1 . 1 72 72 GLN HA H 1 4.457 0.020 . . . . . . A 99 GLN HA . 34720 1 801 . 1 . 1 72 72 GLN HB2 H 1 2.151 0.020 . . . . . . A 99 GLN HB2 . 34720 1 802 . 1 . 1 72 72 GLN HB3 H 1 2.325 0.020 . . . . . . A 99 GLN HB3 . 34720 1 803 . 1 . 1 72 72 GLN HG2 H 1 2.451 0.020 . . . . . . A 99 GLN HG2 . 34720 1 804 . 1 . 1 72 72 GLN HG3 H 1 2.451 0.020 . . . . . . A 99 GLN HG3 . 34720 1 805 . 1 . 1 72 72 GLN CA C 13 55.642 0.300 . . . . . . A 99 GLN CA . 34720 1 806 . 1 . 1 72 72 GLN CB C 13 31.074 0.300 . . . . . . A 99 GLN CB . 34720 1 807 . 1 . 1 72 72 GLN CG C 13 35.067 0.300 . . . . . . A 99 GLN CG . 34720 1 808 . 1 . 1 72 72 GLN N N 15 124.693 0.300 . . . . . . A 99 GLN N . 34720 1 809 . 1 . 1 73 73 ASP HA H 1 4.320 0.020 . . . . . . A 100 ASP HA . 34720 1 810 . 1 . 1 73 73 ASP HB2 H 1 2.637 0.020 . . . . . . A 100 ASP HB2 . 34720 1 811 . 1 . 1 73 73 ASP HB3 H 1 2.637 0.020 . . . . . . A 100 ASP HB3 . 34720 1 812 . 1 . 1 73 73 ASP C C 13 176.329 0.300 . . . . . . A 100 ASP C . 34720 1 813 . 1 . 1 73 73 ASP CA C 13 56.305 0.300 . . . . . . A 100 ASP CA . 34720 1 814 . 1 . 1 73 73 ASP CB C 13 40.126 0.300 . . . . . . A 100 ASP CB . 34720 1 815 . 1 . 1 74 74 ASN H H 1 7.874 0.020 . . . . . . A 101 ASN H . 34720 1 816 . 1 . 1 74 74 ASN HA H 1 4.534 0.020 . . . . . . A 101 ASN HA . 34720 1 817 . 1 . 1 74 74 ASN HB2 H 1 2.801 0.020 . . . . . . A 101 ASN HB2 . 34720 1 818 . 1 . 1 74 74 ASN HB3 H 1 3.091 0.020 . . . . . . A 101 ASN HB3 . 34720 1 819 . 1 . 1 74 74 ASN HD21 H 1 7.453 0.020 . . . . . . A 101 ASN HD21 . 34720 1 820 . 1 . 1 74 74 ASN HD22 H 1 6.593 0.020 . . . . . . A 101 ASN HD22 . 34720 1 821 . 1 . 1 74 74 ASN C C 13 176.221 0.300 . . . . . . A 101 ASN C . 34720 1 822 . 1 . 1 74 74 ASN CA C 13 52.773 0.300 . . . . . . A 101 ASN CA . 34720 1 823 . 1 . 1 74 74 ASN CB C 13 37.522 0.300 . . . . . . A 101 ASN CB . 34720 1 824 . 1 . 1 74 74 ASN N N 15 115.373 0.300 . . . . . . A 101 ASN N . 34720 1 825 . 1 . 1 74 74 ASN ND2 N 15 109.264 0.300 . . . . . . A 101 ASN ND2 . 34720 1 826 . 1 . 1 75 75 GLY H H 1 8.097 0.020 . . . . . . A 102 GLY H . 34720 1 827 . 1 . 1 75 75 GLY HA2 H 1 3.868 0.020 . . . . . . A 102 GLY HA2 . 34720 1 828 . 1 . 1 75 75 GLY HA3 H 1 4.054 0.020 . . . . . . A 102 GLY HA3 . 34720 1 829 . 1 . 1 75 75 GLY C C 13 173.765 0.300 . . . . . . A 102 GLY C . 34720 1 830 . 1 . 1 75 75 GLY CA C 13 45.621 0.300 . . . . . . A 102 GLY CA . 34720 1 831 . 1 . 1 75 75 GLY N N 15 107.223 0.300 . . . . . . A 102 GLY N . 34720 1 832 . 1 . 1 76 76 LYS H H 1 7.686 0.020 . . . . . . A 103 LYS H . 34720 1 833 . 1 . 1 76 76 LYS HA H 1 4.801 0.020 . . . . . . A 103 LYS HA . 34720 1 834 . 1 . 1 76 76 LYS HB2 H 1 1.776 0.020 . . . . . . A 103 LYS HB2 . 34720 1 835 . 1 . 1 76 76 LYS HB3 H 1 1.776 0.020 . . . . . . A 103 LYS HB3 . 34720 1 836 . 1 . 1 76 76 LYS HG2 H 1 1.552 0.020 . . . . . . A 103 LYS HG2 . 34720 1 837 . 1 . 1 76 76 LYS HG3 H 1 1.552 0.020 . . . . . . A 103 LYS HG3 . 34720 1 838 . 1 . 1 76 76 LYS HD2 H 1 1.634 0.020 . . . . . . A 103 LYS HD2 . 34720 1 839 . 1 . 1 76 76 LYS HD3 H 1 1.634 0.020 . . . . . . A 103 LYS HD3 . 34720 1 840 . 1 . 1 76 76 LYS CA C 13 52.840 0.300 . . . . . . A 103 LYS CA . 34720 1 841 . 1 . 1 76 76 LYS CB C 13 32.583 0.300 . . . . . . A 103 LYS CB . 34720 1 842 . 1 . 1 76 76 LYS CG C 13 24.627 0.300 . . . . . . A 103 LYS CG . 34720 1 843 . 1 . 1 76 76 LYS CD C 13 29.079 0.300 . . . . . . A 103 LYS CD . 34720 1 844 . 1 . 1 76 76 LYS CE C 13 42.200 0.300 . . . . . . A 103 LYS CE . 34720 1 845 . 1 . 1 76 76 LYS N N 15 120.794 0.300 . . . . . . A 103 LYS N . 34720 1 846 . 1 . 1 77 77 PRO HA H 1 4.965 0.020 . . . . . . A 104 PRO HA . 34720 1 847 . 1 . 1 77 77 PRO HB2 H 1 1.954 0.020 . . . . . . A 104 PRO HB2 . 34720 1 848 . 1 . 1 77 77 PRO HB3 H 1 1.954 0.020 . . . . . . A 104 PRO HB3 . 34720 1 849 . 1 . 1 77 77 PRO HG2 H 1 1.970 0.020 . . . . . . A 104 PRO HG2 . 34720 1 850 . 1 . 1 77 77 PRO HG3 H 1 1.970 0.020 . . . . . . A 104 PRO HG3 . 34720 1 851 . 1 . 1 77 77 PRO HD2 H 1 3.633 0.020 . . . . . . A 104 PRO HD2 . 34720 1 852 . 1 . 1 77 77 PRO HD3 H 1 3.770 0.020 . . . . . . A 104 PRO HD3 . 34720 1 853 . 1 . 1 77 77 PRO CA C 13 62.472 0.300 . . . . . . A 104 PRO CA . 34720 1 854 . 1 . 1 77 77 PRO CB C 13 32.679 0.300 . . . . . . A 104 PRO CB . 34720 1 855 . 1 . 1 77 77 PRO CG C 13 27.223 0.300 . . . . . . A 104 PRO CG . 34720 1 856 . 1 . 1 77 77 PRO CD C 13 50.512 0.300 . . . . . . A 104 PRO CD . 34720 1 857 . 1 . 1 78 78 VAL H H 1 8.583 0.020 . . . . . . A 105 VAL H . 34720 1 858 . 1 . 1 78 78 VAL HA H 1 4.573 0.020 . . . . . . A 105 VAL HA . 34720 1 859 . 1 . 1 78 78 VAL HB H 1 1.927 0.020 . . . . . . A 105 VAL HB . 34720 1 860 . 1 . 1 78 78 VAL HG11 H 1 0.604 0.020 . . . . . . A 105 VAL HG11 . 34720 1 861 . 1 . 1 78 78 VAL HG12 H 1 0.604 0.020 . . . . . . A 105 VAL HG12 . 34720 1 862 . 1 . 1 78 78 VAL HG13 H 1 0.604 0.020 . . . . . . A 105 VAL HG13 . 34720 1 863 . 1 . 1 78 78 VAL HG21 H 1 0.860 0.020 . . . . . . A 105 VAL HG21 . 34720 1 864 . 1 . 1 78 78 VAL HG22 H 1 0.860 0.020 . . . . . . A 105 VAL HG22 . 34720 1 865 . 1 . 1 78 78 VAL HG23 H 1 0.860 0.020 . . . . . . A 105 VAL HG23 . 34720 1 866 . 1 . 1 78 78 VAL C C 13 175.661 0.300 . . . . . . A 105 VAL C . 34720 1 867 . 1 . 1 78 78 VAL CA C 13 61.462 0.300 . . . . . . A 105 VAL CA . 34720 1 868 . 1 . 1 78 78 VAL CB C 13 34.103 0.300 . . . . . . A 105 VAL CB . 34720 1 869 . 1 . 1 78 78 VAL CG1 C 13 20.881 0.300 . . . . . . A 105 VAL CG1 . 34720 1 870 . 1 . 1 78 78 VAL CG2 C 13 21.407 0.300 . . . . . . A 105 VAL CG2 . 34720 1 871 . 1 . 1 78 78 VAL N N 15 122.608 0.300 . . . . . . A 105 VAL N . 34720 1 872 . 1 . 1 79 79 GLU H H 1 8.291 0.020 . . . . . . A 106 GLU H . 34720 1 873 . 1 . 1 79 79 GLU HA H 1 5.406 0.020 . . . . . . A 106 GLU HA . 34720 1 874 . 1 . 1 79 79 GLU HB2 H 1 2.046 0.020 . . . . . . A 106 GLU HB2 . 34720 1 875 . 1 . 1 79 79 GLU HB3 H 1 2.209 0.020 . . . . . . A 106 GLU HB3 . 34720 1 876 . 1 . 1 79 79 GLU HG2 H 1 2.186 0.020 . . . . . . A 106 GLU HG2 . 34720 1 877 . 1 . 1 79 79 GLU HG3 H 1 2.273 0.020 . . . . . . A 106 GLU HG3 . 34720 1 878 . 1 . 1 79 79 GLU C C 13 174.907 0.300 . . . . . . A 106 GLU C . 34720 1 879 . 1 . 1 79 79 GLU CA C 13 54.238 0.300 . . . . . . A 106 GLU CA . 34720 1 880 . 1 . 1 79 79 GLU CB C 13 34.496 0.300 . . . . . . A 106 GLU CB . 34720 1 881 . 1 . 1 79 79 GLU CG C 13 37.054 0.300 . . . . . . A 106 GLU CG . 34720 1 882 . 1 . 1 79 79 GLU N N 15 123.074 0.300 . . . . . . A 106 GLU N . 34720 1 883 . 1 . 1 80 80 GLY H H 1 9.159 0.020 . . . . . . A 107 GLY H . 34720 1 884 . 1 . 1 80 80 GLY HA2 H 1 4.099 0.020 . . . . . . A 107 GLY HA2 . 34720 1 885 . 1 . 1 80 80 GLY HA3 H 1 4.802 0.020 . . . . . . A 107 GLY HA3 . 34720 1 886 . 1 . 1 80 80 GLY C C 13 172.042 0.300 . . . . . . A 107 GLY C . 34720 1 887 . 1 . 1 80 80 GLY CA C 13 46.035 0.300 . . . . . . A 107 GLY CA . 34720 1 888 . 1 . 1 80 80 GLY N N 15 109.195 0.300 . . . . . . A 107 GLY N . 34720 1 889 . 1 . 1 81 81 HIS H H 1 9.050 0.020 . . . . . . A 108 HIS H . 34720 1 890 . 1 . 1 81 81 HIS HA H 1 5.521 0.020 . . . . . . A 108 HIS HA . 34720 1 891 . 1 . 1 81 81 HIS HB2 H 1 3.115 0.020 . . . . . . A 108 HIS HB2 . 34720 1 892 . 1 . 1 81 81 HIS HB3 H 1 3.321 0.020 . . . . . . A 108 HIS HB3 . 34720 1 893 . 1 . 1 81 81 HIS HD2 H 1 7.070 0.020 . . . . . . A 108 HIS HD2 . 34720 1 894 . 1 . 1 81 81 HIS HE1 H 1 7.649 0.020 . . . . . . A 108 HIS HE1 . 34720 1 895 . 1 . 1 81 81 HIS C C 13 172.200 0.300 . . . . . . A 108 HIS C . 34720 1 896 . 1 . 1 81 81 HIS CA C 13 55.084 0.300 . . . . . . A 108 HIS CA . 34720 1 897 . 1 . 1 81 81 HIS CB C 13 32.696 0.300 . . . . . . A 108 HIS CB . 34720 1 898 . 1 . 1 81 81 HIS CD2 C 13 120.600 0.300 . . . . . . A 108 HIS CD2 . 34720 1 899 . 1 . 1 81 81 HIS CE1 C 13 137.718 0.300 . . . . . . A 108 HIS CE1 . 34720 1 900 . 1 . 1 81 81 HIS N N 15 116.397 0.300 . . . . . . A 108 HIS N . 34720 1 901 . 1 . 1 82 82 ALA H H 1 8.730 0.020 . . . . . . A 109 ALA H . 34720 1 902 . 1 . 1 82 82 ALA HA H 1 4.687 0.020 . . . . . . A 109 ALA HA . 34720 1 903 . 1 . 1 82 82 ALA HB1 H 1 1.500 0.020 . . . . . . A 109 ALA HB1 . 34720 1 904 . 1 . 1 82 82 ALA HB2 H 1 1.500 0.020 . . . . . . A 109 ALA HB2 . 34720 1 905 . 1 . 1 82 82 ALA HB3 H 1 1.500 0.020 . . . . . . A 109 ALA HB3 . 34720 1 906 . 1 . 1 82 82 ALA C C 13 175.927 0.300 . . . . . . A 109 ALA C . 34720 1 907 . 1 . 1 82 82 ALA CA C 13 52.248 0.300 . . . . . . A 109 ALA CA . 34720 1 908 . 1 . 1 82 82 ALA CB C 13 23.149 0.300 . . . . . . A 109 ALA CB . 34720 1 909 . 1 . 1 82 82 ALA N N 15 118.339 0.300 . . . . . . A 109 ALA N . 34720 1 910 . 1 . 1 83 83 SER H H 1 9.198 0.020 . . . . . . A 110 SER H . 34720 1 911 . 1 . 1 83 83 SER HA H 1 4.957 0.020 . . . . . . A 110 SER HA . 34720 1 912 . 1 . 1 83 83 SER HB2 H 1 4.299 0.020 . . . . . . A 110 SER HB2 . 34720 1 913 . 1 . 1 83 83 SER HB3 H 1 4.345 0.020 . . . . . . A 110 SER HB3 . 34720 1 914 . 1 . 1 83 83 SER C C 13 174.133 0.300 . . . . . . A 110 SER C . 34720 1 915 . 1 . 1 83 83 SER CA C 13 61.921 0.300 . . . . . . A 110 SER CA . 34720 1 916 . 1 . 1 83 83 SER CB C 13 63.521 0.300 . . . . . . A 110 SER CB . 34720 1 917 . 1 . 1 83 83 SER N N 15 117.326 0.300 . . . . . . A 110 SER N . 34720 1 918 . 1 . 1 84 84 GLN H H 1 8.659 0.020 . . . . . . A 111 GLN H . 34720 1 919 . 1 . 1 84 84 GLN HA H 1 5.322 0.020 . . . . . . A 111 GLN HA . 34720 1 920 . 1 . 1 84 84 GLN HB2 H 1 1.871 0.020 . . . . . . A 111 GLN HB2 . 34720 1 921 . 1 . 1 84 84 GLN HB3 H 1 2.046 0.020 . . . . . . A 111 GLN HB3 . 34720 1 922 . 1 . 1 84 84 GLN HG2 H 1 2.026 0.020 . . . . . . A 111 GLN HG2 . 34720 1 923 . 1 . 1 84 84 GLN HG3 H 1 2.026 0.020 . . . . . . A 111 GLN HG3 . 34720 1 924 . 1 . 1 84 84 GLN C C 13 174.196 0.300 . . . . . . A 111 GLN C . 34720 1 925 . 1 . 1 84 84 GLN CA C 13 54.172 0.300 . . . . . . A 111 GLN CA . 34720 1 926 . 1 . 1 84 84 GLN CB C 13 31.502 0.300 . . . . . . A 111 GLN CB . 34720 1 927 . 1 . 1 84 84 GLN CG C 13 33.882 0.300 . . . . . . A 111 GLN CG . 34720 1 928 . 1 . 1 84 84 GLN N N 15 118.590 0.300 . . . . . . A 111 GLN N . 34720 1 929 . 1 . 1 85 85 MET H H 1 9.027 0.020 . . . . . . A 112 MET H . 34720 1 930 . 1 . 1 85 85 MET HA H 1 5.238 0.020 . . . . . . A 112 MET HA . 34720 1 931 . 1 . 1 85 85 MET HB2 H 1 1.630 0.020 . . . . . . A 112 MET HB2 . 34720 1 932 . 1 . 1 85 85 MET HB3 H 1 1.630 0.020 . . . . . . A 112 MET HB3 . 34720 1 933 . 1 . 1 85 85 MET HG2 H 1 2.250 0.020 . . . . . . A 112 MET HG2 . 34720 1 934 . 1 . 1 85 85 MET HG3 H 1 2.265 0.020 . . . . . . A 112 MET HG3 . 34720 1 935 . 1 . 1 85 85 MET C C 13 173.979 0.300 . . . . . . A 112 MET C . 34720 1 936 . 1 . 1 85 85 MET CA C 13 53.262 0.300 . . . . . . A 112 MET CA . 34720 1 937 . 1 . 1 85 85 MET CB C 13 35.477 0.300 . . . . . . A 112 MET CB . 34720 1 938 . 1 . 1 85 85 MET CG C 13 32.552 0.300 . . . . . . A 112 MET CG . 34720 1 939 . 1 . 1 85 85 MET N N 15 121.297 0.300 . . . . . . A 112 MET N . 34720 1 940 . 1 . 1 86 86 HIS H H 1 8.918 0.020 . . . . . . A 113 HIS H . 34720 1 941 . 1 . 1 86 86 HIS HA H 1 5.688 0.020 . . . . . . A 113 HIS HA . 34720 1 942 . 1 . 1 86 86 HIS HB2 H 1 3.094 0.020 . . . . . . A 113 HIS HB2 . 34720 1 943 . 1 . 1 86 86 HIS HB3 H 1 3.207 0.020 . . . . . . A 113 HIS HB3 . 34720 1 944 . 1 . 1 86 86 HIS HD2 H 1 8.494 0.020 . . . . . . A 113 HIS HD2 . 34720 1 945 . 1 . 1 86 86 HIS C C 13 172.376 0.300 . . . . . . A 113 HIS C . 34720 1 946 . 1 . 1 86 86 HIS CA C 13 54.641 0.300 . . . . . . A 113 HIS CA . 34720 1 947 . 1 . 1 86 86 HIS CB C 13 31.344 0.300 . . . . . . A 113 HIS CB . 34720 1 948 . 1 . 1 86 86 HIS CD2 C 13 136.744 0.300 . . . . . . A 113 HIS CD2 . 34720 1 949 . 1 . 1 86 86 HIS N N 15 124.381 0.300 . . . . . . A 113 HIS N . 34720 1 950 . 1 . 1 87 87 TYR H H 1 9.634 0.020 . . . . . . A 114 TYR H . 34720 1 951 . 1 . 1 87 87 TYR HA H 1 5.360 0.020 . . . . . . A 114 TYR HA . 34720 1 952 . 1 . 1 87 87 TYR HB2 H 1 2.447 0.020 . . . . . . A 114 TYR HB2 . 34720 1 953 . 1 . 1 87 87 TYR HB3 H 1 3.069 0.020 . . . . . . A 114 TYR HB3 . 34720 1 954 . 1 . 1 87 87 TYR HD1 H 1 6.725 0.020 . . . . . . A 114 TYR HD1 . 34720 1 955 . 1 . 1 87 87 TYR HD2 H 1 6.725 0.020 . . . . . . A 114 TYR HD2 . 34720 1 956 . 1 . 1 87 87 TYR HE1 H 1 6.594 0.020 . . . . . . A 114 TYR HE1 . 34720 1 957 . 1 . 1 87 87 TYR HE2 H 1 6.594 0.020 . . . . . . A 114 TYR HE2 . 34720 1 958 . 1 . 1 87 87 TYR C C 13 174.002 0.300 . . . . . . A 114 TYR C . 34720 1 959 . 1 . 1 87 87 TYR CA C 13 54.200 0.300 . . . . . . A 114 TYR CA . 34720 1 960 . 1 . 1 87 87 TYR CB C 13 40.503 0.300 . . . . . . A 114 TYR CB . 34720 1 961 . 1 . 1 87 87 TYR CD1 C 13 131.112 0.300 . . . . . . A 114 TYR CD1 . 34720 1 962 . 1 . 1 87 87 TYR CE1 C 13 117.678 0.300 . . . . . . A 114 TYR CE1 . 34720 1 963 . 1 . 1 87 87 TYR N N 15 129.835 0.300 . . . . . . A 114 TYR N . 34720 1 964 . 1 . 1 88 88 GLU H H 1 8.503 0.020 . . . . . . A 115 GLU H . 34720 1 965 . 1 . 1 88 88 GLU HA H 1 4.426 0.020 . . . . . . A 115 GLU HA . 34720 1 966 . 1 . 1 88 88 GLU HB2 H 1 2.101 0.020 . . . . . . A 115 GLU HB2 . 34720 1 967 . 1 . 1 88 88 GLU HB3 H 1 2.101 0.020 . . . . . . A 115 GLU HB3 . 34720 1 968 . 1 . 1 88 88 GLU C C 13 175.553 0.300 . . . . . . A 115 GLU C . 34720 1 969 . 1 . 1 88 88 GLU CA C 13 55.109 0.300 . . . . . . A 115 GLU CA . 34720 1 970 . 1 . 1 88 88 GLU CB C 13 28.893 0.300 . . . . . . A 115 GLU CB . 34720 1 971 . 1 . 1 88 88 GLU CG C 13 33.922 0.300 . . . . . . A 115 GLU CG . 34720 1 972 . 1 . 1 88 88 GLU N N 15 127.307 0.300 . . . . . . A 115 GLU N . 34720 1 973 . 1 . 1 89 89 LEU H H 1 7.467 0.020 . . . . . . A 116 LEU H . 34720 1 974 . 1 . 1 89 89 LEU HA H 1 3.728 0.020 . . . . . . A 116 LEU HA . 34720 1 975 . 1 . 1 89 89 LEU HB2 H 1 1.572 0.020 . . . . . . A 116 LEU HB2 . 34720 1 976 . 1 . 1 89 89 LEU HB3 H 1 1.678 0.020 . . . . . . A 116 LEU HB3 . 34720 1 977 . 1 . 1 89 89 LEU HG H 1 1.448 0.020 . . . . . . A 116 LEU HG . 34720 1 978 . 1 . 1 89 89 LEU HD11 H 1 0.553 0.020 . . . . . . A 116 LEU HD11 . 34720 1 979 . 1 . 1 89 89 LEU HD12 H 1 0.553 0.020 . . . . . . A 116 LEU HD12 . 34720 1 980 . 1 . 1 89 89 LEU HD13 H 1 0.553 0.020 . . . . . . A 116 LEU HD13 . 34720 1 981 . 1 . 1 89 89 LEU HD21 H 1 0.657 0.020 . . . . . . A 116 LEU HD21 . 34720 1 982 . 1 . 1 89 89 LEU HD22 H 1 0.657 0.020 . . . . . . A 116 LEU HD22 . 34720 1 983 . 1 . 1 89 89 LEU HD23 H 1 0.657 0.020 . . . . . . A 116 LEU HD23 . 34720 1 984 . 1 . 1 89 89 LEU C C 13 179.291 0.300 . . . . . . A 116 LEU C . 34720 1 985 . 1 . 1 89 89 LEU CA C 13 58.818 0.300 . . . . . . A 116 LEU CA . 34720 1 986 . 1 . 1 89 89 LEU CB C 13 41.577 0.300 . . . . . . A 116 LEU CB . 34720 1 987 . 1 . 1 89 89 LEU CG C 13 28.853 0.300 . . . . . . A 116 LEU CG . 34720 1 988 . 1 . 1 89 89 LEU CD1 C 13 24.469 0.300 . . . . . . A 116 LEU CD1 . 34720 1 989 . 1 . 1 89 89 LEU CD2 C 13 24.625 0.300 . . . . . . A 116 LEU CD2 . 34720 1 990 . 1 . 1 89 89 LEU N N 15 127.192 0.300 . . . . . . A 116 LEU N . 34720 1 991 . 1 . 1 90 90 ALA H H 1 9.521 0.020 . . . . . . A 117 ALA H . 34720 1 992 . 1 . 1 90 90 ALA HA H 1 4.092 0.020 . . . . . . A 117 ALA HA . 34720 1 993 . 1 . 1 90 90 ALA HB1 H 1 1.436 0.020 . . . . . . A 117 ALA HB1 . 34720 1 994 . 1 . 1 90 90 ALA HB2 H 1 1.436 0.020 . . . . . . A 117 ALA HB2 . 34720 1 995 . 1 . 1 90 90 ALA HB3 H 1 1.436 0.020 . . . . . . A 117 ALA HB3 . 34720 1 996 . 1 . 1 90 90 ALA C C 13 178.573 0.300 . . . . . . A 117 ALA C . 34720 1 997 . 1 . 1 90 90 ALA CA C 13 54.512 0.300 . . . . . . A 117 ALA CA . 34720 1 998 . 1 . 1 90 90 ALA CB C 13 18.659 0.300 . . . . . . A 117 ALA CB . 34720 1 999 . 1 . 1 90 90 ALA N N 15 119.303 0.300 . . . . . . A 117 ALA N . 34720 1 1000 . 1 . 1 91 91 LYS H H 1 7.061 0.020 . . . . . . A 118 LYS H . 34720 1 1001 . 1 . 1 91 91 LYS HA H 1 4.424 0.020 . . . . . . A 118 LYS HA . 34720 1 1002 . 1 . 1 91 91 LYS HB2 H 1 1.535 0.020 . . . . . . A 118 LYS HB2 . 34720 1 1003 . 1 . 1 91 91 LYS HB3 H 1 1.875 0.020 . . . . . . A 118 LYS HB3 . 34720 1 1004 . 1 . 1 91 91 LYS HG2 H 1 1.249 0.020 . . . . . . A 118 LYS HG2 . 34720 1 1005 . 1 . 1 91 91 LYS HG3 H 1 1.365 0.020 . . . . . . A 118 LYS HG3 . 34720 1 1006 . 1 . 1 91 91 LYS HD2 H 1 1.510 0.020 . . . . . . A 118 LYS HD2 . 34720 1 1007 . 1 . 1 91 91 LYS HD3 H 1 1.510 0.020 . . . . . . A 118 LYS HD3 . 34720 1 1008 . 1 . 1 91 91 LYS C C 13 175.316 0.300 . . . . . . A 118 LYS C . 34720 1 1009 . 1 . 1 91 91 LYS CA C 13 54.981 0.300 . . . . . . A 118 LYS CA . 34720 1 1010 . 1 . 1 91 91 LYS CB C 13 34.546 0.300 . . . . . . A 118 LYS CB . 34720 1 1011 . 1 . 1 91 91 LYS CG C 13 25.242 0.300 . . . . . . A 118 LYS CG . 34720 1 1012 . 1 . 1 91 91 LYS CD C 13 28.809 0.300 . . . . . . A 118 LYS CD . 34720 1 1013 . 1 . 1 91 91 LYS N N 15 113.312 0.300 . . . . . . A 118 LYS N . 34720 1 1014 . 1 . 1 92 92 ASP H H 1 7.818 0.020 . . . . . . A 119 ASP H . 34720 1 1015 . 1 . 1 92 92 ASP HA H 1 4.434 0.020 . . . . . . A 119 ASP HA . 34720 1 1016 . 1 . 1 92 92 ASP HB2 H 1 2.643 0.020 . . . . . . A 119 ASP HB2 . 34720 1 1017 . 1 . 1 92 92 ASP HB3 H 1 3.040 0.020 . . . . . . A 119 ASP HB3 . 34720 1 1018 . 1 . 1 92 92 ASP C C 13 174.034 0.300 . . . . . . A 119 ASP C . 34720 1 1019 . 1 . 1 92 92 ASP CA C 13 55.486 0.300 . . . . . . A 119 ASP CA . 34720 1 1020 . 1 . 1 92 92 ASP CB C 13 40.287 0.300 . . . . . . A 119 ASP CB . 34720 1 1021 . 1 . 1 92 92 ASP N N 15 117.685 0.300 . . . . . . A 119 ASP N . 34720 1 1022 . 1 . 1 93 93 PHE H H 1 7.121 0.020 . . . . . . A 120 PHE H . 34720 1 1023 . 1 . 1 93 93 PHE HA H 1 5.483 0.020 . . . . . . A 120 PHE HA . 34720 1 1024 . 1 . 1 93 93 PHE HB2 H 1 2.842 0.020 . . . . . . A 120 PHE HB2 . 34720 1 1025 . 1 . 1 93 93 PHE HB3 H 1 2.842 0.020 . . . . . . A 120 PHE HB3 . 34720 1 1026 . 1 . 1 93 93 PHE HD1 H 1 6.607 0.020 . . . . . . A 120 PHE HD1 . 34720 1 1027 . 1 . 1 93 93 PHE HD2 H 1 6.607 0.020 . . . . . . A 120 PHE HD2 . 34720 1 1028 . 1 . 1 93 93 PHE C C 13 171.947 0.300 . . . . . . A 120 PHE C . 34720 1 1029 . 1 . 1 93 93 PHE CA C 13 55.640 0.300 . . . . . . A 120 PHE CA . 34720 1 1030 . 1 . 1 93 93 PHE CB C 13 43.564 0.300 . . . . . . A 120 PHE CB . 34720 1 1031 . 1 . 1 93 93 PHE N N 15 115.589 0.300 . . . . . . A 120 PHE N . 34720 1 1032 . 1 . 1 94 94 VAL H H 1 8.946 0.020 . . . . . . A 121 VAL H . 34720 1 1033 . 1 . 1 94 94 VAL HA H 1 4.955 0.020 . . . . . . A 121 VAL HA . 34720 1 1034 . 1 . 1 94 94 VAL HB H 1 1.571 0.020 . . . . . . A 121 VAL HB . 34720 1 1035 . 1 . 1 94 94 VAL HG11 H 1 0.379 0.020 . . . . . . A 121 VAL HG11 . 34720 1 1036 . 1 . 1 94 94 VAL HG12 H 1 0.379 0.020 . . . . . . A 121 VAL HG12 . 34720 1 1037 . 1 . 1 94 94 VAL HG13 H 1 0.379 0.020 . . . . . . A 121 VAL HG13 . 34720 1 1038 . 1 . 1 94 94 VAL HG21 H 1 0.422 0.020 . . . . . . A 121 VAL HG21 . 34720 1 1039 . 1 . 1 94 94 VAL HG22 H 1 0.422 0.020 . . . . . . A 121 VAL HG22 . 34720 1 1040 . 1 . 1 94 94 VAL HG23 H 1 0.422 0.020 . . . . . . A 121 VAL HG23 . 34720 1 1041 . 1 . 1 94 94 VAL C C 13 173.306 0.300 . . . . . . A 121 VAL C . 34720 1 1042 . 1 . 1 94 94 VAL CA C 13 59.089 0.300 . . . . . . A 121 VAL CA . 34720 1 1043 . 1 . 1 94 94 VAL CB C 13 34.889 0.300 . . . . . . A 121 VAL CB . 34720 1 1044 . 1 . 1 94 94 VAL CG1 C 13 21.290 0.300 . . . . . . A 121 VAL CG1 . 34720 1 1045 . 1 . 1 94 94 VAL CG2 C 13 20.579 0.300 . . . . . . A 121 VAL CG2 . 34720 1 1046 . 1 . 1 94 94 VAL N N 15 123.964 0.300 . . . . . . A 121 VAL N . 34720 1 1047 . 1 . 1 95 95 VAL H H 1 9.154 0.020 . . . . . . A 122 VAL H . 34720 1 1048 . 1 . 1 95 95 VAL HA H 1 4.680 0.020 . . . . . . A 122 VAL HA . 34720 1 1049 . 1 . 1 95 95 VAL HB H 1 1.908 0.020 . . . . . . A 122 VAL HB . 34720 1 1050 . 1 . 1 95 95 VAL HG11 H 1 0.748 0.020 . . . . . . A 122 VAL HG11 . 34720 1 1051 . 1 . 1 95 95 VAL HG12 H 1 0.748 0.020 . . . . . . A 122 VAL HG12 . 34720 1 1052 . 1 . 1 95 95 VAL HG13 H 1 0.748 0.020 . . . . . . A 122 VAL HG13 . 34720 1 1053 . 1 . 1 95 95 VAL HG21 H 1 0.864 0.020 . . . . . . A 122 VAL HG21 . 34720 1 1054 . 1 . 1 95 95 VAL HG22 H 1 0.864 0.020 . . . . . . A 122 VAL HG22 . 34720 1 1055 . 1 . 1 95 95 VAL HG23 H 1 0.864 0.020 . . . . . . A 122 VAL HG23 . 34720 1 1056 . 1 . 1 95 95 VAL C C 13 175.833 0.300 . . . . . . A 122 VAL C . 34720 1 1057 . 1 . 1 95 95 VAL CA C 13 60.975 0.300 . . . . . . A 122 VAL CA . 34720 1 1058 . 1 . 1 95 95 VAL CB C 13 34.155 0.300 . . . . . . A 122 VAL CB . 34720 1 1059 . 1 . 1 95 95 VAL CG1 C 13 21.144 0.300 . . . . . . A 122 VAL CG1 . 34720 1 1060 . 1 . 1 95 95 VAL CG2 C 13 21.412 0.300 . . . . . . A 122 VAL CG2 . 34720 1 1061 . 1 . 1 95 95 VAL N N 15 125.135 0.300 . . . . . . A 122 VAL N . 34720 1 1062 . 1 . 1 96 96 LEU H H 1 9.703 0.020 . . . . . . A 123 LEU H . 34720 1 1063 . 1 . 1 96 96 LEU HA H 1 4.977 0.020 . . . . . . A 123 LEU HA . 34720 1 1064 . 1 . 1 96 96 LEU HB2 H 1 1.476 0.020 . . . . . . A 123 LEU HB2 . 34720 1 1065 . 1 . 1 96 96 LEU HB3 H 1 1.573 0.020 . . . . . . A 123 LEU HB3 . 34720 1 1066 . 1 . 1 96 96 LEU HG H 1 1.462 0.020 . . . . . . A 123 LEU HG . 34720 1 1067 . 1 . 1 96 96 LEU HD11 H 1 0.509 0.020 . . . . . . A 123 LEU HD11 . 34720 1 1068 . 1 . 1 96 96 LEU HD12 H 1 0.509 0.020 . . . . . . A 123 LEU HD12 . 34720 1 1069 . 1 . 1 96 96 LEU HD13 H 1 0.509 0.020 . . . . . . A 123 LEU HD13 . 34720 1 1070 . 1 . 1 96 96 LEU HD21 H 1 0.575 0.020 . . . . . . A 123 LEU HD21 . 34720 1 1071 . 1 . 1 96 96 LEU HD22 H 1 0.575 0.020 . . . . . . A 123 LEU HD22 . 34720 1 1072 . 1 . 1 96 96 LEU HD23 H 1 0.575 0.020 . . . . . . A 123 LEU HD23 . 34720 1 1073 . 1 . 1 96 96 LEU C C 13 175.090 0.300 . . . . . . A 123 LEU C . 34720 1 1074 . 1 . 1 96 96 LEU CA C 13 54.793 0.300 . . . . . . A 123 LEU CA . 34720 1 1075 . 1 . 1 96 96 LEU CB C 13 43.391 0.300 . . . . . . A 123 LEU CB . 34720 1 1076 . 1 . 1 96 96 LEU CG C 13 29.015 0.300 . . . . . . A 123 LEU CG . 34720 1 1077 . 1 . 1 96 96 LEU CD1 C 13 25.369 0.300 . . . . . . A 123 LEU CD1 . 34720 1 1078 . 1 . 1 96 96 LEU CD2 C 13 26.611 0.300 . . . . . . A 123 LEU CD2 . 34720 1 1079 . 1 . 1 96 96 LEU N N 15 133.710 0.300 . . . . . . A 123 LEU N . 34720 1 1080 . 1 . 1 97 97 THR H H 1 8.969 0.020 . . . . . . A 124 THR H . 34720 1 1081 . 1 . 1 97 97 THR HA H 1 5.072 0.020 . . . . . . A 124 THR HA . 34720 1 1082 . 1 . 1 97 97 THR HB H 1 3.950 0.020 . . . . . . A 124 THR HB . 34720 1 1083 . 1 . 1 97 97 THR HG21 H 1 1.099 0.020 . . . . . . A 124 THR HG21 . 34720 1 1084 . 1 . 1 97 97 THR HG22 H 1 1.099 0.020 . . . . . . A 124 THR HG22 . 34720 1 1085 . 1 . 1 97 97 THR HG23 H 1 1.099 0.020 . . . . . . A 124 THR HG23 . 34720 1 1086 . 1 . 1 97 97 THR C C 13 173.840 0.300 . . . . . . A 124 THR C . 34720 1 1087 . 1 . 1 97 97 THR CA C 13 61.312 0.300 . . . . . . A 124 THR CA . 34720 1 1088 . 1 . 1 97 97 THR CB C 13 71.337 0.300 . . . . . . A 124 THR CB . 34720 1 1089 . 1 . 1 97 97 THR CG2 C 13 21.622 0.300 . . . . . . A 124 THR CG2 . 34720 1 1090 . 1 . 1 97 97 THR N N 15 116.251 0.300 . . . . . . A 124 THR N . 34720 1 1091 . 1 . 1 98 98 GLY H H 1 8.906 0.020 . . . . . . A 125 GLY H . 34720 1 1092 . 1 . 1 98 98 GLY HA2 H 1 3.680 0.020 . . . . . . A 125 GLY HA2 . 34720 1 1093 . 1 . 1 98 98 GLY HA3 H 1 4.388 0.020 . . . . . . A 125 GLY HA3 . 34720 1 1094 . 1 . 1 98 98 GLY C C 13 172.909 0.300 . . . . . . A 125 GLY C . 34720 1 1095 . 1 . 1 98 98 GLY CA C 13 45.902 0.300 . . . . . . A 125 GLY CA . 34720 1 1096 . 1 . 1 98 98 GLY N N 15 114.291 0.300 . . . . . . A 125 GLY N . 34720 1 1097 . 1 . 1 99 99 ASN H H 1 9.557 0.020 . . . . . . A 126 ASN H . 34720 1 1098 . 1 . 1 99 99 ASN HA H 1 4.278 0.020 . . . . . . A 126 ASN HA . 34720 1 1099 . 1 . 1 99 99 ASN HB2 H 1 2.771 0.020 . . . . . . A 126 ASN HB2 . 34720 1 1100 . 1 . 1 99 99 ASN HB3 H 1 3.005 0.020 . . . . . . A 126 ASN HB3 . 34720 1 1101 . 1 . 1 99 99 ASN HD21 H 1 7.558 0.020 . . . . . . A 126 ASN HD21 . 34720 1 1102 . 1 . 1 99 99 ASN HD22 H 1 6.914 0.020 . . . . . . A 126 ASN HD22 . 34720 1 1103 . 1 . 1 99 99 ASN C C 13 174.454 0.300 . . . . . . A 126 ASN C . 34720 1 1104 . 1 . 1 99 99 ASN CA C 13 53.998 0.300 . . . . . . A 126 ASN CA . 34720 1 1105 . 1 . 1 99 99 ASN CB C 13 37.353 0.300 . . . . . . A 126 ASN CB . 34720 1 1106 . 1 . 1 99 99 ASN N N 15 124.219 0.300 . . . . . . A 126 ASN N . 34720 1 1107 . 1 . 1 99 99 ASN ND2 N 15 113.094 0.300 . . . . . . A 126 ASN ND2 . 34720 1 1108 . 1 . 1 100 100 ALA H H 1 7.539 0.020 . . . . . . A 127 ALA H . 34720 1 1109 . 1 . 1 100 100 ALA HA H 1 4.909 0.020 . . . . . . A 127 ALA HA . 34720 1 1110 . 1 . 1 100 100 ALA HB1 H 1 1.094 0.020 . . . . . . A 127 ALA HB1 . 34720 1 1111 . 1 . 1 100 100 ALA HB2 H 1 1.094 0.020 . . . . . . A 127 ALA HB2 . 34720 1 1112 . 1 . 1 100 100 ALA HB3 H 1 1.094 0.020 . . . . . . A 127 ALA HB3 . 34720 1 1113 . 1 . 1 100 100 ALA C C 13 177.179 0.300 . . . . . . A 127 ALA C . 34720 1 1114 . 1 . 1 100 100 ALA CA C 13 52.271 0.300 . . . . . . A 127 ALA CA . 34720 1 1115 . 1 . 1 100 100 ALA CB C 13 21.249 0.300 . . . . . . A 127 ALA CB . 34720 1 1116 . 1 . 1 100 100 ALA N N 15 119.587 0.300 . . . . . . A 127 ALA N . 34720 1 1117 . 1 . 1 101 101 TYR H H 1 8.602 0.020 . . . . . . A 128 TYR H . 34720 1 1118 . 1 . 1 101 101 TYR HA H 1 4.999 0.020 . . . . . . A 128 TYR HA . 34720 1 1119 . 1 . 1 101 101 TYR HB2 H 1 1.666 0.020 . . . . . . A 128 TYR HB2 . 34720 1 1120 . 1 . 1 101 101 TYR HB3 H 1 2.614 0.020 . . . . . . A 128 TYR HB3 . 34720 1 1121 . 1 . 1 101 101 TYR HD1 H 1 6.844 0.020 . . . . . . A 128 TYR HD1 . 34720 1 1122 . 1 . 1 101 101 TYR HD2 H 1 6.844 0.020 . . . . . . A 128 TYR HD2 . 34720 1 1123 . 1 . 1 101 101 TYR HE1 H 1 6.650 0.020 . . . . . . A 128 TYR HE1 . 34720 1 1124 . 1 . 1 101 101 TYR HE2 H 1 6.650 0.020 . . . . . . A 128 TYR HE2 . 34720 1 1125 . 1 . 1 101 101 TYR C C 13 172.871 0.300 . . . . . . A 128 TYR C . 34720 1 1126 . 1 . 1 101 101 TYR CA C 13 56.657 0.300 . . . . . . A 128 TYR CA . 34720 1 1127 . 1 . 1 101 101 TYR CB C 13 42.281 0.300 . . . . . . A 128 TYR CB . 34720 1 1128 . 1 . 1 101 101 TYR CD1 C 13 133.211 0.300 . . . . . . A 128 TYR CD1 . 34720 1 1129 . 1 . 1 101 101 TYR CE1 C 13 117.603 0.300 . . . . . . A 128 TYR CE1 . 34720 1 1130 . 1 . 1 101 101 TYR N N 15 122.997 0.300 . . . . . . A 128 TYR N . 34720 1 1131 . 1 . 1 102 102 LEU H H 1 8.130 0.020 . . . . . . A 129 LEU H . 34720 1 1132 . 1 . 1 102 102 LEU HA H 1 4.564 0.020 . . . . . . A 129 LEU HA . 34720 1 1133 . 1 . 1 102 102 LEU HB2 H 1 0.922 0.020 . . . . . . A 129 LEU HB2 . 34720 1 1134 . 1 . 1 102 102 LEU HB3 H 1 1.410 0.020 . . . . . . A 129 LEU HB3 . 34720 1 1135 . 1 . 1 102 102 LEU HG H 1 1.048 0.020 . . . . . . A 129 LEU HG . 34720 1 1136 . 1 . 1 102 102 LEU HD11 H 1 0.260 0.020 . . . . . . A 129 LEU HD11 . 34720 1 1137 . 1 . 1 102 102 LEU HD12 H 1 0.260 0.020 . . . . . . A 129 LEU HD12 . 34720 1 1138 . 1 . 1 102 102 LEU HD13 H 1 0.260 0.020 . . . . . . A 129 LEU HD13 . 34720 1 1139 . 1 . 1 102 102 LEU HD21 H 1 0.327 0.020 . . . . . . A 129 LEU HD21 . 34720 1 1140 . 1 . 1 102 102 LEU HD22 H 1 0.327 0.020 . . . . . . A 129 LEU HD22 . 34720 1 1141 . 1 . 1 102 102 LEU HD23 H 1 0.327 0.020 . . . . . . A 129 LEU HD23 . 34720 1 1142 . 1 . 1 102 102 LEU C C 13 173.161 0.300 . . . . . . A 129 LEU C . 34720 1 1143 . 1 . 1 102 102 LEU CA C 13 54.188 0.300 . . . . . . A 129 LEU CA . 34720 1 1144 . 1 . 1 102 102 LEU CB C 13 46.921 0.300 . . . . . . A 129 LEU CB . 34720 1 1145 . 1 . 1 102 102 LEU CG C 13 26.531 0.300 . . . . . . A 129 LEU CG . 34720 1 1146 . 1 . 1 102 102 LEU CD1 C 13 25.949 0.300 . . . . . . A 129 LEU CD1 . 34720 1 1147 . 1 . 1 102 102 LEU CD2 C 13 23.738 0.300 . . . . . . A 129 LEU CD2 . 34720 1 1148 . 1 . 1 102 102 LEU N N 15 125.991 0.300 . . . . . . A 129 LEU N . 34720 1 1149 . 1 . 1 103 103 GLN H H 1 9.111 0.020 . . . . . . A 130 GLN H . 34720 1 1150 . 1 . 1 103 103 GLN HA H 1 4.814 0.020 . . . . . . A 130 GLN HA . 34720 1 1151 . 1 . 1 103 103 GLN HB2 H 1 2.020 0.020 . . . . . . A 130 GLN HB2 . 34720 1 1152 . 1 . 1 103 103 GLN HB3 H 1 2.020 0.020 . . . . . . A 130 GLN HB3 . 34720 1 1153 . 1 . 1 103 103 GLN HG2 H 1 2.362 0.020 . . . . . . A 130 GLN HG2 . 34720 1 1154 . 1 . 1 103 103 GLN HG3 H 1 2.362 0.020 . . . . . . A 130 GLN HG3 . 34720 1 1155 . 1 . 1 103 103 GLN C C 13 173.985 0.300 . . . . . . A 130 GLN C . 34720 1 1156 . 1 . 1 103 103 GLN CA C 13 54.344 0.300 . . . . . . A 130 GLN CA . 34720 1 1157 . 1 . 1 103 103 GLN CB C 13 32.260 0.300 . . . . . . A 130 GLN CB . 34720 1 1158 . 1 . 1 103 103 GLN CG C 13 33.763 0.300 . . . . . . A 130 GLN CG . 34720 1 1159 . 1 . 1 103 103 GLN N N 15 124.250 0.300 . . . . . . A 130 GLN N . 34720 1 1160 . 1 . 1 104 104 GLN H H 1 8.527 0.020 . . . . . . A 131 GLN H . 34720 1 1161 . 1 . 1 104 104 GLN HA H 1 4.762 0.020 . . . . . . A 131 GLN HA . 34720 1 1162 . 1 . 1 104 104 GLN HB2 H 1 1.919 0.020 . . . . . . A 131 GLN HB2 . 34720 1 1163 . 1 . 1 104 104 GLN HB3 H 1 2.269 0.020 . . . . . . A 131 GLN HB3 . 34720 1 1164 . 1 . 1 104 104 GLN C C 13 175.779 0.300 . . . . . . A 131 GLN C . 34720 1 1165 . 1 . 1 104 104 GLN CA C 13 54.442 0.300 . . . . . . A 131 GLN CA . 34720 1 1166 . 1 . 1 104 104 GLN CB C 13 31.505 0.300 . . . . . . A 131 GLN CB . 34720 1 1167 . 1 . 1 104 104 GLN CG C 13 34.597 0.300 . . . . . . A 131 GLN CG . 34720 1 1168 . 1 . 1 104 104 GLN N N 15 122.912 0.300 . . . . . . A 131 GLN N . 34720 1 1169 . 1 . 1 105 105 VAL H H 1 9.173 0.020 . . . . . . A 132 VAL H . 34720 1 1170 . 1 . 1 105 105 VAL HA H 1 3.666 0.020 . . . . . . A 132 VAL HA . 34720 1 1171 . 1 . 1 105 105 VAL HB H 1 2.238 0.020 . . . . . . A 132 VAL HB . 34720 1 1172 . 1 . 1 105 105 VAL HG11 H 1 1.015 0.020 . . . . . . A 132 VAL HG11 . 34720 1 1173 . 1 . 1 105 105 VAL HG12 H 1 1.015 0.020 . . . . . . A 132 VAL HG12 . 34720 1 1174 . 1 . 1 105 105 VAL HG13 H 1 1.015 0.020 . . . . . . A 132 VAL HG13 . 34720 1 1175 . 1 . 1 105 105 VAL HG21 H 1 1.015 0.020 . . . . . . A 132 VAL HG21 . 34720 1 1176 . 1 . 1 105 105 VAL HG22 H 1 1.015 0.020 . . . . . . A 132 VAL HG22 . 34720 1 1177 . 1 . 1 105 105 VAL HG23 H 1 1.015 0.020 . . . . . . A 132 VAL HG23 . 34720 1 1178 . 1 . 1 105 105 VAL C C 13 176.005 0.300 . . . . . . A 132 VAL C . 34720 1 1179 . 1 . 1 105 105 VAL CA C 13 65.982 0.300 . . . . . . A 132 VAL CA . 34720 1 1180 . 1 . 1 105 105 VAL CB C 13 30.536 0.300 . . . . . . A 132 VAL CB . 34720 1 1181 . 1 . 1 105 105 VAL CG1 C 13 21.485 0.300 . . . . . . A 132 VAL CG1 . 34720 1 1182 . 1 . 1 105 105 VAL CG2 C 13 21.715 0.300 . . . . . . A 132 VAL CG2 . 34720 1 1183 . 1 . 1 105 105 VAL N N 15 120.837 0.300 . . . . . . A 132 VAL N . 34720 1 1184 . 1 . 1 106 106 ASP H H 1 8.347 0.020 . . . . . . A 133 ASP H . 34720 1 1185 . 1 . 1 106 106 ASP HA H 1 4.696 0.020 . . . . . . A 133 ASP HA . 34720 1 1186 . 1 . 1 106 106 ASP HB2 H 1 2.672 0.020 . . . . . . A 133 ASP HB2 . 34720 1 1187 . 1 . 1 106 106 ASP HB3 H 1 2.776 0.020 . . . . . . A 133 ASP HB3 . 34720 1 1188 . 1 . 1 106 106 ASP C C 13 175.672 0.300 . . . . . . A 133 ASP C . 34720 1 1189 . 1 . 1 106 106 ASP CA C 13 53.972 0.300 . . . . . . A 133 ASP CA . 34720 1 1190 . 1 . 1 106 106 ASP CB C 13 41.203 0.300 . . . . . . A 133 ASP CB . 34720 1 1191 . 1 . 1 106 106 ASP N N 15 117.842 0.300 . . . . . . A 133 ASP N . 34720 1 1192 . 1 . 1 107 107 SER H H 1 7.450 0.020 . . . . . . A 134 SER H . 34720 1 1193 . 1 . 1 107 107 SER HA H 1 4.641 0.020 . . . . . . A 134 SER HA . 34720 1 1194 . 1 . 1 107 107 SER HB2 H 1 3.748 0.020 . . . . . . A 134 SER HB2 . 34720 1 1195 . 1 . 1 107 107 SER HB3 H 1 3.748 0.020 . . . . . . A 134 SER HB3 . 34720 1 1196 . 1 . 1 107 107 SER C C 13 171.999 0.300 . . . . . . A 134 SER C . 34720 1 1197 . 1 . 1 107 107 SER CA C 13 57.973 0.300 . . . . . . A 134 SER CA . 34720 1 1198 . 1 . 1 107 107 SER CB C 13 64.563 0.300 . . . . . . A 134 SER CB . 34720 1 1199 . 1 . 1 107 107 SER N N 15 113.302 0.300 . . . . . . A 134 SER N . 34720 1 1200 . 1 . 1 108 108 ASN H H 1 8.472 0.020 . . . . . . A 135 ASN H . 34720 1 1201 . 1 . 1 108 108 ASN HA H 1 5.238 0.020 . . . . . . A 135 ASN HA . 34720 1 1202 . 1 . 1 108 108 ASN HB2 H 1 2.498 0.020 . . . . . . A 135 ASN HB2 . 34720 1 1203 . 1 . 1 108 108 ASN HB3 H 1 2.735 0.020 . . . . . . A 135 ASN HB3 . 34720 1 1204 . 1 . 1 108 108 ASN HD21 H 1 7.449 0.020 . . . . . . A 135 ASN HD21 . 34720 1 1205 . 1 . 1 108 108 ASN HD22 H 1 6.746 0.020 . . . . . . A 135 ASN HD22 . 34720 1 1206 . 1 . 1 108 108 ASN C C 13 173.000 0.300 . . . . . . A 135 ASN C . 34720 1 1207 . 1 . 1 108 108 ASN CA C 13 52.654 0.300 . . . . . . A 135 ASN CA . 34720 1 1208 . 1 . 1 108 108 ASN CB C 13 41.850 0.300 . . . . . . A 135 ASN CB . 34720 1 1209 . 1 . 1 108 108 ASN N N 15 118.799 0.300 . . . . . . A 135 ASN N . 34720 1 1210 . 1 . 1 108 108 ASN ND2 N 15 114.317 0.300 . . . . . . A 135 ASN ND2 . 34720 1 1211 . 1 . 1 109 109 ILE H H 1 8.571 0.020 . . . . . . A 136 ILE H . 34720 1 1212 . 1 . 1 109 109 ILE HA H 1 4.491 0.020 . . . . . . A 136 ILE HA . 34720 1 1213 . 1 . 1 109 109 ILE HB H 1 1.644 0.020 . . . . . . A 136 ILE HB . 34720 1 1214 . 1 . 1 109 109 ILE HG12 H 1 1.037 0.020 . . . . . . A 136 ILE HG12 . 34720 1 1215 . 1 . 1 109 109 ILE HG13 H 1 1.361 0.020 . . . . . . A 136 ILE HG13 . 34720 1 1216 . 1 . 1 109 109 ILE HG21 H 1 0.773 0.020 . . . . . . A 136 ILE HG21 . 34720 1 1217 . 1 . 1 109 109 ILE HG22 H 1 0.773 0.020 . . . . . . A 136 ILE HG22 . 34720 1 1218 . 1 . 1 109 109 ILE HG23 H 1 0.773 0.020 . . . . . . A 136 ILE HG23 . 34720 1 1219 . 1 . 1 109 109 ILE HD11 H 1 0.676 0.020 . . . . . . A 136 ILE HD11 . 34720 1 1220 . 1 . 1 109 109 ILE HD12 H 1 0.676 0.020 . . . . . . A 136 ILE HD12 . 34720 1 1221 . 1 . 1 109 109 ILE HD13 H 1 0.676 0.020 . . . . . . A 136 ILE HD13 . 34720 1 1222 . 1 . 1 109 109 ILE C C 13 172.246 0.300 . . . . . . A 136 ILE C . 34720 1 1223 . 1 . 1 109 109 ILE CA C 13 60.127 0.300 . . . . . . A 136 ILE CA . 34720 1 1224 . 1 . 1 109 109 ILE CB C 13 41.904 0.300 . . . . . . A 136 ILE CB . 34720 1 1225 . 1 . 1 109 109 ILE CG1 C 13 26.793 0.300 . . . . . . A 136 ILE CG1 . 34720 1 1226 . 1 . 1 109 109 ILE CG2 C 13 18.000 0.300 . . . . . . A 136 ILE CG2 . 34720 1 1227 . 1 . 1 109 109 ILE CD1 C 13 14.137 0.300 . . . . . . A 136 ILE CD1 . 34720 1 1228 . 1 . 1 109 109 ILE N N 15 118.525 0.300 . . . . . . A 136 ILE N . 34720 1 1229 . 1 . 1 110 110 LYS H H 1 7.936 0.020 . . . . . . A 137 LYS H . 34720 1 1230 . 1 . 1 110 110 LYS HA H 1 5.217 0.020 . . . . . . A 137 LYS HA . 34720 1 1231 . 1 . 1 110 110 LYS HB2 H 1 1.780 0.020 . . . . . . A 137 LYS HB2 . 34720 1 1232 . 1 . 1 110 110 LYS HB3 H 1 1.865 0.020 . . . . . . A 137 LYS HB3 . 34720 1 1233 . 1 . 1 110 110 LYS HG2 H 1 1.424 0.020 . . . . . . A 137 LYS HG2 . 34720 1 1234 . 1 . 1 110 110 LYS HG3 H 1 1.459 0.020 . . . . . . A 137 LYS HG3 . 34720 1 1235 . 1 . 1 110 110 LYS HD2 H 1 1.653 0.020 . . . . . . A 137 LYS HD2 . 34720 1 1236 . 1 . 1 110 110 LYS HD3 H 1 1.653 0.020 . . . . . . A 137 LYS HD3 . 34720 1 1237 . 1 . 1 110 110 LYS HE2 H 1 2.920 0.020 . . . . . . A 137 LYS HE2 . 34720 1 1238 . 1 . 1 110 110 LYS HE3 H 1 2.920 0.020 . . . . . . A 137 LYS HE3 . 34720 1 1239 . 1 . 1 110 110 LYS C C 13 175.510 0.300 . . . . . . A 137 LYS C . 34720 1 1240 . 1 . 1 110 110 LYS CA C 13 54.319 0.300 . . . . . . A 137 LYS CA . 34720 1 1241 . 1 . 1 110 110 LYS CB C 13 36.193 0.300 . . . . . . A 137 LYS CB . 34720 1 1242 . 1 . 1 110 110 LYS CG C 13 24.469 0.300 . . . . . . A 137 LYS CG . 34720 1 1243 . 1 . 1 110 110 LYS CD C 13 29.556 0.300 . . . . . . A 137 LYS CD . 34720 1 1244 . 1 . 1 110 110 LYS CE C 13 41.316 0.300 . . . . . . A 137 LYS CE . 34720 1 1245 . 1 . 1 110 110 LYS N N 15 120.260 0.300 . . . . . . A 137 LYS N . 34720 1 1246 . 1 . 1 111 111 GLY H H 1 8.162 0.020 . . . . . . A 138 GLY H . 34720 1 1247 . 1 . 1 111 111 GLY HA2 H 1 3.909 0.020 . . . . . . A 138 GLY HA2 . 34720 1 1248 . 1 . 1 111 111 GLY HA3 H 1 4.134 0.020 . . . . . . A 138 GLY HA3 . 34720 1 1249 . 1 . 1 111 111 GLY CA C 13 45.460 0.300 . . . . . . A 138 GLY CA . 34720 1 1250 . 1 . 1 111 111 GLY N N 15 106.679 0.300 . . . . . . A 138 GLY N . 34720 1 1251 . 1 . 1 112 112 ASP H H 1 8.399 0.020 . . . . . . A 139 ASP H . 34720 1 1252 . 1 . 1 112 112 ASP HA H 1 4.767 0.020 . . . . . . A 139 ASP HA . 34720 1 1253 . 1 . 1 112 112 ASP HB2 H 1 2.677 0.020 . . . . . . A 139 ASP HB2 . 34720 1 1254 . 1 . 1 112 112 ASP HB3 H 1 2.838 0.020 . . . . . . A 139 ASP HB3 . 34720 1 1255 . 1 . 1 112 112 ASP C C 13 176.304 0.300 . . . . . . A 139 ASP C . 34720 1 1256 . 1 . 1 112 112 ASP CA C 13 57.340 0.300 . . . . . . A 139 ASP CA . 34720 1 1257 . 1 . 1 112 112 ASP CB C 13 42.011 0.300 . . . . . . A 139 ASP CB . 34720 1 1258 . 1 . 1 112 112 ASP N N 15 119.045 0.300 . . . . . . A 139 ASP N . 34720 1 1259 . 1 . 1 113 113 LYS H H 1 7.877 0.020 . . . . . . A 140 LYS H . 34720 1 1260 . 1 . 1 113 113 LYS HA H 1 5.301 0.020 . . . . . . A 140 LYS HA . 34720 1 1261 . 1 . 1 113 113 LYS HB2 H 1 1.580 0.020 . . . . . . A 140 LYS HB2 . 34720 1 1262 . 1 . 1 113 113 LYS HB3 H 1 1.685 0.020 . . . . . . A 140 LYS HB3 . 34720 1 1263 . 1 . 1 113 113 LYS HG2 H 1 1.058 0.020 . . . . . . A 140 LYS HG2 . 34720 1 1264 . 1 . 1 113 113 LYS HG3 H 1 1.302 0.020 . . . . . . A 140 LYS HG3 . 34720 1 1265 . 1 . 1 113 113 LYS C C 13 174.836 0.300 . . . . . . A 140 LYS C . 34720 1 1266 . 1 . 1 113 113 LYS CA C 13 55.095 0.300 . . . . . . A 140 LYS CA . 34720 1 1267 . 1 . 1 113 113 LYS CB C 13 35.708 0.300 . . . . . . A 140 LYS CB . 34720 1 1268 . 1 . 1 113 113 LYS CG C 13 24.798 0.300 . . . . . . A 140 LYS CG . 34720 1 1269 . 1 . 1 113 113 LYS CD C 13 29.150 0.300 . . . . . . A 140 LYS CD . 34720 1 1270 . 1 . 1 113 113 LYS CE C 13 41.832 0.300 . . . . . . A 140 LYS CE . 34720 1 1271 . 1 . 1 113 113 LYS N N 15 118.396 0.300 . . . . . . A 140 LYS N . 34720 1 1272 . 1 . 1 114 114 ILE H H 1 9.340 0.020 . . . . . . A 141 ILE H . 34720 1 1273 . 1 . 1 114 114 ILE HA H 1 4.864 0.020 . . . . . . A 141 ILE HA . 34720 1 1274 . 1 . 1 114 114 ILE HB H 1 1.350 0.020 . . . . . . A 141 ILE HB . 34720 1 1275 . 1 . 1 114 114 ILE HG12 H 1 0.768 0.020 . . . . . . A 141 ILE HG12 . 34720 1 1276 . 1 . 1 114 114 ILE HG13 H 1 1.084 0.020 . . . . . . A 141 ILE HG13 . 34720 1 1277 . 1 . 1 114 114 ILE HG21 H 1 0.645 0.020 . . . . . . A 141 ILE HG21 . 34720 1 1278 . 1 . 1 114 114 ILE HG22 H 1 0.645 0.020 . . . . . . A 141 ILE HG22 . 34720 1 1279 . 1 . 1 114 114 ILE HG23 H 1 0.645 0.020 . . . . . . A 141 ILE HG23 . 34720 1 1280 . 1 . 1 114 114 ILE HD11 H 1 0.494 0.020 . . . . . . A 141 ILE HD11 . 34720 1 1281 . 1 . 1 114 114 ILE HD12 H 1 0.494 0.020 . . . . . . A 141 ILE HD12 . 34720 1 1282 . 1 . 1 114 114 ILE HD13 H 1 0.494 0.020 . . . . . . A 141 ILE HD13 . 34720 1 1283 . 1 . 1 114 114 ILE C C 13 174.530 0.300 . . . . . . A 141 ILE C . 34720 1 1284 . 1 . 1 114 114 ILE CA C 13 59.575 0.300 . . . . . . A 141 ILE CA . 34720 1 1285 . 1 . 1 114 114 ILE CB C 13 43.302 0.300 . . . . . . A 141 ILE CB . 34720 1 1286 . 1 . 1 114 114 ILE CG1 C 13 27.139 0.300 . . . . . . A 141 ILE CG1 . 34720 1 1287 . 1 . 1 114 114 ILE CG2 C 13 17.372 0.300 . . . . . . A 141 ILE CG2 . 34720 1 1288 . 1 . 1 114 114 ILE CD1 C 13 15.027 0.300 . . . . . . A 141 ILE CD1 . 34720 1 1289 . 1 . 1 114 114 ILE N N 15 125.874 0.300 . . . . . . A 141 ILE N . 34720 1 1290 . 1 . 1 115 115 THR H H 1 9.065 0.020 . . . . . . A 142 THR H . 34720 1 1291 . 1 . 1 115 115 THR HA H 1 5.046 0.020 . . . . . . A 142 THR HA . 34720 1 1292 . 1 . 1 115 115 THR HB H 1 4.130 0.020 . . . . . . A 142 THR HB . 34720 1 1293 . 1 . 1 115 115 THR HG21 H 1 1.060 0.020 . . . . . . A 142 THR HG21 . 34720 1 1294 . 1 . 1 115 115 THR HG22 H 1 1.060 0.020 . . . . . . A 142 THR HG22 . 34720 1 1295 . 1 . 1 115 115 THR HG23 H 1 1.060 0.020 . . . . . . A 142 THR HG23 . 34720 1 1296 . 1 . 1 115 115 THR C C 13 173.213 0.300 . . . . . . A 142 THR C . 34720 1 1297 . 1 . 1 115 115 THR CA C 13 60.192 0.300 . . . . . . A 142 THR CA . 34720 1 1298 . 1 . 1 115 115 THR CB C 13 70.185 0.300 . . . . . . A 142 THR CB . 34720 1 1299 . 1 . 1 115 115 THR CG2 C 13 21.909 0.300 . . . . . . A 142 THR CG2 . 34720 1 1300 . 1 . 1 115 115 THR N N 15 118.917 0.300 . . . . . . A 142 THR N . 34720 1 1301 . 1 . 1 116 116 TYR H H 1 9.138 0.020 . . . . . . A 143 TYR H . 34720 1 1302 . 1 . 1 116 116 TYR HA H 1 5.177 0.020 . . . . . . A 143 TYR HA . 34720 1 1303 . 1 . 1 116 116 TYR HB2 H 1 2.358 0.020 . . . . . . A 143 TYR HB2 . 34720 1 1304 . 1 . 1 116 116 TYR HB3 H 1 2.358 0.020 . . . . . . A 143 TYR HB3 . 34720 1 1305 . 1 . 1 116 116 TYR HD1 H 1 6.503 0.020 . . . . . . A 143 TYR HD1 . 34720 1 1306 . 1 . 1 116 116 TYR HD2 H 1 6.503 0.020 . . . . . . A 143 TYR HD2 . 34720 1 1307 . 1 . 1 116 116 TYR HE1 H 1 6.556 0.020 . . . . . . A 143 TYR HE1 . 34720 1 1308 . 1 . 1 116 116 TYR HE2 H 1 6.556 0.020 . . . . . . A 143 TYR HE2 . 34720 1 1309 . 1 . 1 116 116 TYR C C 13 173.379 0.300 . . . . . . A 143 TYR C . 34720 1 1310 . 1 . 1 116 116 TYR CA C 13 55.454 0.300 . . . . . . A 143 TYR CA . 34720 1 1311 . 1 . 1 116 116 TYR CB C 13 40.201 0.300 . . . . . . A 143 TYR CB . 34720 1 1312 . 1 . 1 116 116 TYR CD1 C 13 132.132 0.300 . . . . . . A 143 TYR CD1 . 34720 1 1313 . 1 . 1 116 116 TYR N N 15 124.770 0.300 . . . . . . A 143 TYR N . 34720 1 1314 . 1 . 1 117 117 LEU H H 1 8.309 0.020 . . . . . . A 144 LEU H . 34720 1 1315 . 1 . 1 117 117 LEU HA H 1 4.617 0.020 . . . . . . A 144 LEU HA . 34720 1 1316 . 1 . 1 117 117 LEU HB2 H 1 1.586 0.020 . . . . . . A 144 LEU HB2 . 34720 1 1317 . 1 . 1 117 117 LEU HB3 H 1 1.812 0.020 . . . . . . A 144 LEU HB3 . 34720 1 1318 . 1 . 1 117 117 LEU HD11 H 1 0.841 0.020 . . . . . . A 144 LEU HD11 . 34720 1 1319 . 1 . 1 117 117 LEU HD12 H 1 0.841 0.020 . . . . . . A 144 LEU HD12 . 34720 1 1320 . 1 . 1 117 117 LEU HD13 H 1 0.841 0.020 . . . . . . A 144 LEU HD13 . 34720 1 1321 . 1 . 1 117 117 LEU HD21 H 1 0.841 0.020 . . . . . . A 144 LEU HD21 . 34720 1 1322 . 1 . 1 117 117 LEU HD22 H 1 0.841 0.020 . . . . . . A 144 LEU HD22 . 34720 1 1323 . 1 . 1 117 117 LEU HD23 H 1 0.841 0.020 . . . . . . A 144 LEU HD23 . 34720 1 1324 . 1 . 1 117 117 LEU C C 13 176.167 0.300 . . . . . . A 144 LEU C . 34720 1 1325 . 1 . 1 117 117 LEU CA C 13 53.864 0.300 . . . . . . A 144 LEU CA . 34720 1 1326 . 1 . 1 117 117 LEU CB C 13 41.477 0.300 . . . . . . A 144 LEU CB . 34720 1 1327 . 1 . 1 117 117 LEU CD1 C 13 24.221 0.300 . . . . . . A 144 LEU CD1 . 34720 1 1328 . 1 . 1 117 117 LEU CD2 C 13 25.396 0.300 . . . . . . A 144 LEU CD2 . 34720 1 1329 . 1 . 1 117 117 LEU N N 15 129.982 0.300 . . . . . . A 144 LEU N . 34720 1 1330 . 1 . 1 118 118 VAL H H 1 7.581 0.020 . . . . . . A 145 VAL H . 34720 1 1331 . 1 . 1 118 118 VAL HA H 1 4.610 0.020 . . . . . . A 145 VAL HA . 34720 1 1332 . 1 . 1 118 118 VAL HB H 1 1.922 0.020 . . . . . . A 145 VAL HB . 34720 1 1333 . 1 . 1 118 118 VAL HG11 H 1 0.709 0.020 . . . . . . A 145 VAL HG11 . 34720 1 1334 . 1 . 1 118 118 VAL HG12 H 1 0.709 0.020 . . . . . . A 145 VAL HG12 . 34720 1 1335 . 1 . 1 118 118 VAL HG13 H 1 0.709 0.020 . . . . . . A 145 VAL HG13 . 34720 1 1336 . 1 . 1 118 118 VAL HG21 H 1 0.828 0.020 . . . . . . A 145 VAL HG21 . 34720 1 1337 . 1 . 1 118 118 VAL HG22 H 1 0.828 0.020 . . . . . . A 145 VAL HG22 . 34720 1 1338 . 1 . 1 118 118 VAL HG23 H 1 0.828 0.020 . . . . . . A 145 VAL HG23 . 34720 1 1339 . 1 . 1 118 118 VAL CA C 13 65.616 0.300 . . . . . . A 145 VAL CA . 34720 1 1340 . 1 . 1 118 118 VAL CB C 13 32.149 0.300 . . . . . . A 145 VAL CB . 34720 1 1341 . 1 . 1 118 118 VAL CG1 C 13 20.959 0.300 . . . . . . A 145 VAL CG1 . 34720 1 1342 . 1 . 1 118 118 VAL CG2 C 13 21.387 0.300 . . . . . . A 145 VAL CG2 . 34720 1 1343 . 1 . 1 118 118 VAL N N 15 123.070 0.300 . . . . . . A 145 VAL N . 34720 1 1344 . 2 . 2 1 1 EU0 HA H 1 4.402 0.000 . . . . . . B 206 EU0 HA . 34720 1 1345 . 2 . 2 1 1 EU0 HB H 1 2.151 0.000 . . . . . . B 206 EU0 HB . 34720 1 1346 . 2 . 2 1 1 EU0 HT21 H 1 7.996 0.000 . . . . . . B 206 EU0 HT21 . 34720 1 1347 . 2 . 2 1 1 EU0 QG1 H 1 1.003 0.002 . . . . . . B 206 EU0 QG1 . 34720 1 1348 . 2 . 2 1 1 EU0 QG2 H 1 0.868 0.000 . . . . . . B 206 EU0 QG2 . 34720 1 1349 . 2 . 2 2 2 HYP HA H 1 4.633 0.000 . . . . . . B 207 HYP HA . 34720 1 1350 . 2 . 2 2 2 HYP HB2 H 1 1.903 0.000 . . . . . . B 207 HYP HB2 . 34720 1 1351 . 2 . 2 2 2 HYP HB3 H 1 2.249 0.000 . . . . . . B 207 HYP HB3 . 34720 1 1352 . 2 . 2 2 2 HYP HD2 H 1 3.554 0.001 . . . . . . B 207 HYP HD2 . 34720 1 1353 . 2 . 2 2 2 HYP HD3 H 1 3.849 0.001 . . . . . . B 207 HYP HD3 . 34720 1 1354 . 2 . 2 2 2 HYP HG2 H 1 4.523 0.000 . . . . . . B 207 HYP HG2 . 34720 1 1355 . 2 . 2 3 3 ILE H H 1 8.648 0.000 . . . . . . B 208 ILE H . 34720 1 1356 . 2 . 2 3 3 ILE HA H 1 4.704 0.000 . . . . . . B 208 ILE HA . 34720 1 1357 . 2 . 2 3 3 ILE HB H 1 1.896 0.002 . . . . . . B 208 ILE HB . 34720 1 1358 . 2 . 2 3 3 ILE HG12 H 1 0.918 0.000 . . . . . . B 208 ILE HG12 . 34720 1 1359 . 2 . 2 3 3 ILE HG21 H 1 0.850 0.000 . . . . . . B 208 ILE HG21 . 34720 1 1360 . 2 . 2 3 3 ILE HG22 H 1 0.850 0.000 . . . . . . B 208 ILE HG22 . 34720 1 1361 . 2 . 2 3 3 ILE HG23 H 1 0.850 0.000 . . . . . . B 208 ILE HG23 . 34720 1 1362 . 2 . 2 3 3 ILE HD11 H 1 0.807 0.000 . . . . . . B 208 ILE HD11 . 34720 1 1363 . 2 . 2 3 3 ILE HD12 H 1 0.807 0.000 . . . . . . B 208 ILE HD12 . 34720 1 1364 . 2 . 2 3 3 ILE HD13 H 1 0.807 0.000 . . . . . . B 208 ILE HD13 . 34720 1 1365 . 2 . 2 4 4 THR H H 1 8.891 0.000 . . . . . . B 209 THR H . 34720 1 1366 . 2 . 2 4 4 THR HA H 1 4.768 0.000 . . . . . . B 209 THR HA . 34720 1 1367 . 2 . 2 4 4 THR HB H 1 4.074 0.000 . . . . . . B 209 THR HB . 34720 1 1368 . 2 . 2 4 4 THR HG21 H 1 1.126 0.000 . . . . . . B 209 THR HG21 . 34720 1 1369 . 2 . 2 4 4 THR HG22 H 1 1.126 0.000 . . . . . . B 209 THR HG22 . 34720 1 1370 . 2 . 2 4 4 THR HG23 H 1 1.126 0.000 . . . . . . B 209 THR HG23 . 34720 1 1371 . 2 . 2 5 5 TYR H H 1 8.965 0.002 . . . . . . B 210 TYR H . 34720 1 1372 . 2 . 2 5 5 TYR HA H 1 5.750 0.001 . . . . . . B 210 TYR HA . 34720 1 1373 . 2 . 2 5 5 TYR HB2 H 1 2.706 0.004 . . . . . . B 210 TYR HB2 . 34720 1 1374 . 2 . 2 5 5 TYR HB3 H 1 2.886 0.005 . . . . . . B 210 TYR HB3 . 34720 1 1375 . 2 . 2 5 5 TYR HD1 H 1 6.835 0.000 . . . . . . B 210 TYR HD1 . 34720 1 1376 . 2 . 2 5 5 TYR HD2 H 1 6.835 0.000 . . . . . . B 210 TYR HD2 . 34720 1 1377 . 2 . 2 5 5 TYR HE1 H 1 6.656 0.000 . . . . . . B 210 TYR HE1 . 34720 1 1378 . 2 . 2 5 5 TYR HE2 H 1 6.656 0.000 . . . . . . B 210 TYR HE2 . 34720 1 1379 . 2 . 2 6 6 LE1 HA H 1 4.568 0.000 . . . . . . B 211 LE1 HA . 34720 1 1380 . 2 . 2 6 6 LE1 HN H 1 8.742 0.000 . . . . . . B 211 LE1 HN . 34720 1 1381 . 2 . 2 6 6 LE1 QG1 H 1 1.002 0.000 . . . . . . B 211 LE1 QG1 . 34720 1 1382 . 2 . 2 6 6 LE1 QG2 H 1 1.210 0.000 . . . . . . B 211 LE1 QG2 . 34720 1 1383 . 2 . 2 7 7 ASN H H 1 7.976 0.005 . . . . . . B 212 ASN H . 34720 1 1384 . 2 . 2 7 7 ASN HA H 1 4.919 0.000 . . . . . . B 212 ASN HA . 34720 1 1385 . 2 . 2 7 7 ASN HB2 H 1 2.697 0.007 . . . . . . B 212 ASN HB2 . 34720 1 1386 . 2 . 2 7 7 ASN HB3 H 1 3.271 0.000 . . . . . . B 212 ASN HB3 . 34720 1 1387 . 2 . 2 7 7 ASN HD21 H 1 7.890 0.004 . . . . . . B 212 ASN HD21 . 34720 1 1388 . 2 . 2 7 7 ASN HD22 H 1 6.982 0.003 . . . . . . B 212 ASN HD22 . 34720 1 1389 . 2 . 2 8 8 ARG H H 1 8.647 0.000 . . . . . . B 213 ARG H . 34720 1 1390 . 2 . 2 8 8 ARG HA H 1 4.059 0.000 . . . . . . B 213 ARG HA . 34720 1 1391 . 2 . 2 8 8 ARG HB2 H 1 1.772 0.000 . . . . . . B 213 ARG HB2 . 34720 1 1392 . 2 . 2 8 8 ARG HB3 H 1 1.840 0.000 . . . . . . B 213 ARG HB3 . 34720 1 1393 . 2 . 2 8 8 ARG HG2 H 1 1.496 0.000 . . . . . . B 213 ARG HG2 . 34720 1 1394 . 2 . 2 8 8 ARG HG3 H 1 1.629 0.000 . . . . . . B 213 ARG HG3 . 34720 1 1395 . 2 . 2 8 8 ARG HD2 H 1 3.244 0.000 . . . . . . B 213 ARG HD2 . 34720 1 1396 . 2 . 2 8 8 ARG HD3 H 1 3.244 0.000 . . . . . . B 213 ARG HD3 . 34720 1 1397 . 2 . 2 9 9 DAB H H 1 8.288 0.000 . . . . . . B 214 DAB H . 34720 1 1398 . 2 . 2 9 9 DAB HA H 1 4.371 0.000 . . . . . . B 214 DAB HA . 34720 1 1399 . 2 . 2 9 9 DAB HB2 H 1 2.355 0.000 . . . . . . B 214 DAB HB2 . 34720 1 1400 . 2 . 2 9 9 DAB HB3 H 1 2.675 0.001 . . . . . . B 214 DAB HB3 . 34720 1 1401 . 2 . 2 9 9 DAB HG2 H 1 3.183 0.002 . . . . . . B 214 DAB HG2 . 34720 1 1402 . 2 . 2 9 9 DAB HG3 H 1 3.274 0.004 . . . . . . B 214 DAB HG3 . 34720 1 1403 . 2 . 2 10 10 THR H H 1 8.294 0.000 . . . . . . B 215 THR H . 34720 1 1404 . 2 . 2 10 10 THR HA H 1 4.435 0.000 . . . . . . B 215 THR HA . 34720 1 1405 . 2 . 2 10 10 THR HB H 1 4.375 0.000 . . . . . . B 215 THR HB . 34720 1 1406 . 2 . 2 10 10 THR HG21 H 1 1.260 0.002 . . . . . . B 215 THR HG21 . 34720 1 1407 . 2 . 2 10 10 THR HG22 H 1 1.260 0.002 . . . . . . B 215 THR HG22 . 34720 1 1408 . 2 . 2 10 10 THR HG23 H 1 1.260 0.002 . . . . . . B 215 THR HG23 . 34720 1 1409 . 2 . 2 11 11 4FO H H 1 8.462 0.000 . . . . . . B 216 4FO H . 34720 1 1410 . 2 . 2 11 11 4FO HA H 1 4.438 0.000 . . . . . . B 216 4FO HA . 34720 1 1411 . 2 . 2 11 11 4FO HB2 H 1 2.103 0.003 . . . . . . B 216 4FO HB2 . 34720 1 1412 . 2 . 2 11 11 4FO HB3 H 1 2.216 0.004 . . . . . . B 216 4FO HB3 . 34720 1 1413 . 2 . 2 11 11 4FO HG2 H 1 3.005 0.004 . . . . . . B 216 4FO HG2 . 34720 1 1414 . 2 . 2 11 11 4FO HG3 H 1 3.148 0.004 . . . . . . B 216 4FO HG3 . 34720 1 1415 . 2 . 2 12 12 LYS H H 1 7.905 0.000 . . . . . . B 217 LYS H . 34720 1 1416 . 2 . 2 12 12 LYS HA H 1 4.539 0.000 . . . . . . B 217 LYS HA . 34720 1 1417 . 2 . 2 12 12 LYS HB2 H 1 1.770 0.000 . . . . . . B 217 LYS HB2 . 34720 1 1418 . 2 . 2 12 12 LYS HB3 H 1 1.864 0.000 . . . . . . B 217 LYS HB3 . 34720 1 1419 . 2 . 2 12 12 LYS HG2 H 1 1.368 0.000 . . . . . . B 217 LYS HG2 . 34720 1 1420 . 2 . 2 12 12 LYS HG3 H 1 1.435 0.000 . . . . . . B 217 LYS HG3 . 34720 1 1421 . 2 . 2 12 12 LYS HD2 H 1 1.692 0.000 . . . . . . B 217 LYS HD2 . 34720 1 1422 . 2 . 2 12 12 LYS HD3 H 1 1.692 0.000 . . . . . . B 217 LYS HD3 . 34720 1 1423 . 2 . 2 12 12 LYS HE2 H 1 3.010 0.000 . . . . . . B 217 LYS HE2 . 34720 1 1424 . 2 . 2 12 12 LYS HE3 H 1 3.010 0.000 . . . . . . B 217 LYS HE3 . 34720 1 1425 . 2 . 2 13 13 CYS H H 1 9.004 0.000 . . . . . . B 218 CYS H . 34720 1 1426 . 2 . 2 13 13 CYS HA H 1 5.851 0.006 . . . . . . B 218 CYS HA . 34720 1 1427 . 2 . 2 13 13 CYS HB2 H 1 2.741 0.001 . . . . . . B 218 CYS HB2 . 34720 1 1428 . 2 . 2 13 13 CYS HB3 H 1 2.931 0.002 . . . . . . B 218 CYS HB3 . 34720 1 1429 . 2 . 2 14 14 DAB H H 1 9.324 0.000 . . . . . . B 219 DAB H . 34720 1 1430 . 2 . 2 14 14 DAB HA H 1 4.581 0.000 . . . . . . B 219 DAB HA . 34720 1 1431 . 2 . 2 14 14 DAB HB2 H 1 1.664 0.000 . . . . . . B 219 DAB HB2 . 34720 1 1432 . 2 . 2 14 14 DAB HB3 H 1 2.034 0.000 . . . . . . B 219 DAB HB3 . 34720 1 1433 . 2 . 2 14 14 DAB HG2 H 1 2.972 0.005 . . . . . . B 219 DAB HG2 . 34720 1 1434 . 2 . 2 14 14 DAB HG3 H 1 2.993 0.000 . . . . . . B 219 DAB HG3 . 34720 1 1435 . 2 . 2 15 15 ARG H H 1 8.372 0.000 . . . . . . B 220 ARG H . 34720 1 1436 . 2 . 2 15 15 ARG HA H 1 5.410 0.002 . . . . . . B 220 ARG HA . 34720 1 1437 . 2 . 2 15 15 ARG HB2 H 1 1.691 0.000 . . . . . . B 220 ARG HB2 . 34720 1 1438 . 2 . 2 15 15 ARG HB3 H 1 1.769 0.000 . . . . . . B 220 ARG HB3 . 34720 1 1439 . 2 . 2 15 15 ARG HG2 H 1 1.611 0.000 . . . . . . B 220 ARG HG2 . 34720 1 1440 . 2 . 2 15 15 ARG HG3 H 1 1.611 0.000 . . . . . . B 220 ARG HG3 . 34720 1 1441 . 2 . 2 15 15 ARG HD2 H 1 3.147 0.000 . . . . . . B 220 ARG HD2 . 34720 1 1442 . 2 . 2 15 15 ARG HD3 H 1 3.147 0.000 . . . . . . B 220 ARG HD3 . 34720 1 1443 . 2 . 2 16 16 TYR H H 1 9.127 0.002 . . . . . . B 221 TYR H . 34720 1 1444 . 2 . 2 16 16 TYR HA H 1 4.657 0.000 . . . . . . B 221 TYR HA . 34720 1 1445 . 2 . 2 16 16 TYR HB2 H 1 2.809 0.001 . . . . . . B 221 TYR HB2 . 34720 1 1446 . 2 . 2 16 16 TYR HB3 H 1 3.064 0.005 . . . . . . B 221 TYR HB3 . 34720 1 1447 . 2 . 2 16 16 TYR HD1 H 1 7.053 0.000 . . . . . . B 221 TYR HD1 . 34720 1 1448 . 2 . 2 16 16 TYR HD2 H 1 7.053 0.000 . . . . . . B 221 TYR HD2 . 34720 1 1449 . 2 . 2 16 16 TYR HE1 H 1 6.633 0.000 . . . . . . B 221 TYR HE1 . 34720 1 1450 . 2 . 2 16 16 TYR HE2 H 1 6.633 0.000 . . . . . . B 221 TYR HE2 . 34720 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34720 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 H #INAME 2 HN #INAME 3 N #SPECTRUM N15NOESY H HN N 1 4.795 8.262 108.777 4 U 2.615000E+05 0.000000E+00 a 0 0 0 0 3 4.054 8.275 109.026 4 U 3.665000E+05 0.000000E+00 a 0 0 0 0 5 3.955 8.278 108.825 4 U 3.360000E+05 0.000000E+00 a 0 0 0 0 6 3.959 8.269 108.362 4 U 3.164000E+05 0.000000E+00 a 0 0 0 0 7 3.757 8.270 108.791 3 U 4.543000E+05 0.000000E+00 a 0 3346 795 794 #QU 0.844 #SUP 0.84 8 3.728 8.272 108.521 3 U 5.274000E+05 0.000000E+00 a 0 3346 795 794 #QU 0.870 #SUP 0.87 9 4.583 8.286 123.003 3 U 3.222000E+06 0.000000E+00 a 0 3125 63 62 #VC 0.47606 #QU 0.863 #SUP 0.96 3103 1223 1222 #VC 0.52394 #QU 0.697 #SUP 0.96 10 4.327 8.281 122.855 3 U 1.935000E+06 0.000000E+00 a 0 2755 63 62 #QU 0.986 #SUP 0.99 11 4.093 8.279 123.076 3 U 2.579000E+05 0.000000E+00 a 0 3444 1223 1222 #QU 0.602 #SUP 0.60 12 2.771 8.274 122.666 3 U 7.647000E+05 0.000000E+00 a 0 4062 2975 2976 #QU 0.766 #SUP 0.77 13 2.604 8.278 122.861 3 U 1.667000E+06 0.000000E+00 a 0 3194 63 62 #VC 0.45096 #QU 0.554 #SUP 0.80 4063 2975 2976 #VC 0.54904 #QU 0.555 #SUP 0.80 14 2.372 8.291 123.098 3 U 5.018000E+05 0.000000E+00 a 0 3488 1223 1222 #QU 0.625 #SUP 0.62 15 2.209 8.289 123.083 3 U 8.623000E+05 0.000000E+00 a 0 3443 1223 1222 #VC 0.64270 #QU 0.782 #SUP 0.85 4296 1223 1222 #VC 0.35730 #QU 0.307 #SUP 0.85 16 2.034 8.300 123.116 3 U 1.092000E+06 0.000000E+00 a 0 3441 1223 1222 #VC 0.66986 #QU 0.945 #SUP 0.97 3670 1223 1222 #VC 0.33014 #QU 0.392 #SUP 0.97 17 1.598 8.279 122.743 3 U 4.990000E+05 0.000000E+00 a 0 3618 2975 2976 #QU 0.877 #SUP 0.88 18 1.507 8.270 122.724 3 U 4.483000E+05 0.000000E+00 a 0 3631 2975 2976 #QU 0.690 #SUP 0.69 19 0.853 8.296 123.000 3 U 5.892000E+05 0.000000E+00 a 0 3352 1223 1222 #QU 0.982 #SUP 0.98 20 0.820 8.272 122.747 3 U 6.057000E+05 0.000000E+00 a 0 3617 2975 2976 #VC 0.55804 #QU 0.528 #SUP 0.66 3213 2975 2976 #VC 0.44196 #QU 0.271 #SUP 0.66 21 0.620 8.290 123.099 3 U 8.941000E+05 0.000000E+00 a 0 4177 1223 1222 #QU 0.953 #SUP 0.95 22 0.343 8.299 123.191 3 U 3.205000E+05 0.000000E+00 a 0 4071 1223 1222 #QU 0.789 #SUP 0.79 24 5.413 8.289 123.166 3 U 4.378000E+05 0.000000E+00 a 0 3135 1223 1222 #QU 0.985 #SUP 0.98 26 9.131 8.290 123.097 3 U 5.980000E+05 0.000000E+00 a 0 2377 1223 1222 #QU 0.778 #SUP 0.78 27 8.573 8.284 122.884 3 U 6.659000E+05 0.000000E+00 a 0 2733 2975 2976 #VC 0.52223 #QU 0.732 #SUP 0.91 2329 1223 1222 #VC 0.47777 #QU 0.667 #SUP 0.91 28 4.849 8.648 126.605 3 U 1.100000E+06 0.000000E+00 a 0 3159 2671 2672 #QU 0.698 #SUP 0.70 29 4.624 8.644 126.726 4 U 3.284000E+05 0.000000E+00 a 0 0 0 0 30 4.465 8.623 126.690 4 U 8.599000E+05 0.000000E+00 a 0 0 0 0 31 2.137 8.655 126.784 3 U 2.388000E+05 0.000000E+00 a 0 3337 2671 2672 #QU 0.625 #SUP 0.63 32 1.729 8.647 126.492 3 U 2.415000E+05 0.000000E+00 a 0 3212 2671 2672 #QU 0.937 #SUP 0.94 34 1.567 8.652 126.543 3 U 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126.352 3 U 3.823000E+05 0.000000E+00 a 0 3287 596 595 #QU 0.767 #SUP 0.77 1241 1.271 9.315 126.471 3 U 4.108000E+05 0.000000E+00 a 0 4174 596 595 #QU 0.583 #SUP 0.58 1242 1.069 9.324 126.259 3 U 3.532000E+05 0.000000E+00 a 0 3195 1787 1786 #VC 0.45240 #QU 0.231 #SUP 0.54 3537 1787 1786 #VC 0.54760 #QU 0.398 #SUP 0.54 1243 0.786 9.341 126.433 3 U 1.015000E+06 0.000000E+00 a 0 3237 596 595 #VC 0.53756 #QU 0.594 #SUP 0.81 3319 596 595 #VC 0.46244 #QU 0.520 #SUP 0.81 1244 0.770 9.332 126.299 3 U 1.007000E+06 0.000000E+00 a 0 3237 596 595 #VC 0.55189 #QU 0.584 #SUP 0.79 3319 596 595 #VC 0.44811 #QU 0.488 #SUP 0.79 1245 0.572 9.332 126.254 3 U 3.298000E+05 0.000000E+00 a 0 3219 1787 1786 #QU 0.509 #SUP 0.51 1247 5.458 9.338 126.489 3 U 1.743000E+06 0.000000E+00 a 0 3115 596 595 #QU 0.914 #SUP 0.91 1250 4.979 8.925 124.451 3 U 4.331000E+05 0.000000E+00 a 0 3121 1317 1316 #QU 0.682 #SUP 0.68 1251 4.984 8.911 124.324 3 U 3.305000E+05 0.000000E+00 a 0 3121 1317 1316 #QU 0.516 #SUP 0.52 1252 3.197 8.920 124.356 3 U 8.110000E+05 0.000000E+00 a 0 3186 1317 1316 #QU 0.934 #SUP 0.93 1253 2.299 8.921 124.404 3 U 2.982000E+05 0.000000E+00 a 0 4238 1317 1316 #QU 0.583 #SUP 0.58 1254 1.644 8.890 124.322 3 U 4.017000E+05 0.000000E+00 a 0 3448 1317 1316 #QU 0.568 #SUP 0.57 1255 0.458 8.894 124.285 4 U 5.160000E+05 0.000000E+00 a 0 0 0 0 1256 5.677 8.924 124.388 3 U 4.585000E+05 0.000000E+00 a 0 3150 1317 1316 #QU 0.972 #SUP 0.97 1257 5.450 8.889 124.187 4 U 7.444000E+05 0.000000E+00 a 0 0 0 0 1258 5.256 8.917 124.375 3 U 1.573000E+06 0.000000E+00 a 0 3120 1317 1316 #QU 0.841 #SUP 0.84 1259 9.138 8.926 124.418 1 U 1.216000E+06 0.000000E+00 a 0 1480 1317 1316 1260 4.186 8.163 106.690 4 U 9.138000E+05 0.000000E+00 a 0 0 0 0 1261 3.925 8.168 106.662 3 U 9.144000E+05 0.000000E+00 a 0 3522 1744 1743 #QU 0.940 #SUP 0.94 1262 1.841 8.167 106.731 3 U 8.059000E+05 0.000000E+00 a 0 3513 1744 1743 #QU 0.830 #SUP 0.83 1263 1.695 8.167 106.706 3 U 3.082000E+05 0.000000E+00 a 0 3394 1744 1743 #QU 0.584 #SUP 0.58 1264 1.425 8.164 106.691 3 U 4.743000E+05 0.000000E+00 a 0 4236 1744 1743 #VC 0.51980 #QU 0.718 #SUP 0.90 3515 1744 1743 #VC 0.48020 #QU 0.661 #SUP 0.90 1265 1.276 8.173 106.753 4 U 3.342000E+05 0.000000E+00 a 0 0 0 0 1266 1.112 8.163 106.738 3 U 5.008000E+05 0.000000E+00 a 0 3195 1744 1743 #QU 0.890 #SUP 0.89 1267 0.500 8.168 106.679 3 U 8.528000E+05 0.000000E+00 a 0 3535 1744 1743 #QU 0.926 #SUP 0.93 1269 7.539 8.164 106.719 3 U 3.487000E+05 0.000000E+00 a 0 1554 1744 1743 #QU 0.961 #SUP 0.96 1270 7.546 8.154 106.553 1 U 3.333000E+05 0.000000E+00 a 0 1554 1744 1743 1271 5.234 8.165 106.633 3 U 2.241000E+06 0.000000E+00 a 0 3102 1744 1743 #QU 0.817 #SUP 0.82 1272 4.998 8.158 106.895 3 U 4.007000E+05 0.000000E+00 a 0 3122 1744 1743 #QU 0.818 #SUP 0.82 1274 4.758 6.933 113.070 4 U 7.097000E+05 0.000000E+00 a 0 0 0 0 1275 4.552 6.928 113.138 4 U 2.805000E+05 0.000000E+00 a 0 0 0 0 1276 2.331 6.898 112.721 4 U 3.448000E+05 0.000000E+00 a 0 0 0 0 1278 7.561 6.933 113.042 3 U 7.925000E+06 0.000000E+00 a 0 4245 4247 4246 #QU 0.840 #SUP 0.84 1279 7.167 6.941 113.122 4 U 2.335000E+05 0.000000E+00 a 0 0 0 0 1280 7.126 6.895 113.112 4 U 1.625000E+05 0.000000E+00 a 0 0 0 0 1281 4.870 7.462 113.652 4 U 3.862000E+05 0.000000E+00 a 0 0 0 0 1282 4.668 7.457 113.320 3 U 1.258000E+06 0.000000E+00 a 0 3502 1673 1672 #QU 0.796 #SUP 0.80 1283 3.761 7.458 113.316 3 U 1.303000E+06 0.000000E+00 a 0 3501 1673 1672 #QU 0.949 #SUP 0.95 1284 2.765 7.456 113.656 3 U 5.822000E+05 0.000000E+00 a 0 3500 1673 1672 #QU 0.571 #SUP 0.57 1285 2.453 7.462 113.598 4 U 3.700000E+05 0.000000E+00 a 0 0 0 0 1286 2.269 7.460 113.371 3 U 8.331000E+05 0.000000E+00 a 0 3495 1673 1672 #QU 0.866 #SUP 0.87 1287 2.145 7.460 113.391 4 U 4.318000E+05 0.000000E+00 a 0 0 0 0 1288 1.929 7.460 113.384 3 U 6.979000E+05 0.000000E+00 a 0 3496 1673 1672 #QU 0.867 #SUP 0.87 1289 1.029 7.453 113.438 3 U 3.585000E+05 0.000000E+00 a 0 3490 1673 1672 #QU 0.699 #SUP 0.70 1290 7.256 7.457 113.412 4 U 6.717000E+05 0.000000E+00 a 0 0 0 0 1292 9.216 7.448 113.602 4 U 2.701000E+05 0.000000E+00 a 0 0 0 0 1294 8.520 7.458 113.330 3 U 8.814000E+05 0.000000E+00 a 0 1627 1673 1672 #QU 0.893 #SUP 0.89 1295 8.342 7.458 113.326 3 U 2.010000E+06 0.000000E+00 a 0 1663 1673 1672 #QU 0.954 #SUP 0.95 1296 8.174 7.463 113.441 4 U 1.121000E+05 0.000000E+00 a 0 0 0 0 1297 4.912 8.523 127.834 3 U 1.346000E+06 0.000000E+00 a 0 3116 166 165 #QU 0.835 #SUP 0.83 1299 1.706 8.524 127.792 3 U 7.924000E+05 0.000000E+00 a 0 3586 166 165 #QU 0.770 #SUP 0.77 1301 0.772 8.528 127.765 3 U 8.596000E+05 0.000000E+00 a 0 3286 166 165 #QU 0.429 #SUP 0.43 1302 -0.098 8.517 127.733 3 U 6.442000E+05 0.000000E+00 a 0 4068 166 165 #QU 0.891 #SUP 0.89 1305 9.080 8.530 127.861 1 U 4.718000E+05 0.000000E+00 a 0 459 166 165 1307 8.752 8.535 128.037 3 U 3.221000E+05 0.000000E+00 a 0 570 166 165 #VC 0.50474 #QU 0.578 #SUP 0.71 5093 166 165 #VC 0.49526 #QU 0.322 #SUP 0.71 1308 8.753 8.539 127.861 3 U 2.861000E+05 0.000000E+00 a 0 570 166 165 #QU 0.623 #SUP 0.62 1310 4.638 8.475 118.794 3 U 1.956000E+06 0.000000E+00 a 0 3502 1683 1682 #QU 0.872 #SUP 0.87 1311 3.763 8.477 118.895 3 U 1.147000E+06 0.000000E+00 a 0 3501 1683 1682 #QU 0.830 #SUP 0.83 1312 2.764 8.479 118.921 3 U 5.569000E+05 0.000000E+00 a 0 3503 1683 1682 #QU 0.718 #SUP 0.72 1313 2.501 8.473 118.743 3 U 3.846000E+05 0.000000E+00 a 0 3504 1683 1682 #QU 0.998 #SUP 1.00 1316 7.451 8.480 118.705 3 U 3.396000E+05 0.000000E+00 a 0 1673 1683 1682 #VC 0.52648 #QU 0.968 #SUP 0.99 3750 1683 1682 #VC 0.47352 #QU 0.681 #SUP 0.99 1317 5.234 8.487 118.788 3 U 6.176000E+05 0.000000E+00 a 0 3154 1683 1682 #QU 0.914 #SUP 0.91 1319 4.846 8.562 114.942 3 U 7.865000E+05 0.000000E+00 a 0 3630 200 199 #QU 0.923 #SUP 0.92 1320 4.364 8.564 115.041 3 U 5.857000E+05 0.000000E+00 a 0 3170 200 199 #VC 0.25802 #QU 0.280 #SUP 0.65 3279 200 199 #VC 0.74198 #QU 0.507 #SUP 0.65 1322 3.978 8.552 115.183 3 U 2.470000E+05 0.000000E+00 a 0 3171 200 199 #QU 0.776 #SUP 0.78 1324 3.061 8.562 115.018 3 U 5.479000E+05 0.000000E+00 a 0 3172 200 199 #QU 0.748 #SUP 0.75 1325 2.910 8.566 114.922 3 U 5.453000E+05 0.000000E+00 a 0 3173 200 199 #QU 0.565 #SUP 0.56 1326 2.294 8.556 114.921 3 U 5.083000E+05 0.000000E+00 a 0 4163 200 199 #VC 0.43103 #QU 0.445 #SUP 0.81 4240 200 199 #VC 0.56897 #QU 0.652 #SUP 0.81 1327 2.069 8.567 114.972 4 U 8.590000E+05 0.000000E+00 a 0 0 0 0 1328 0.840 8.558 115.058 3 U 2.814000E+05 0.000000E+00 a 0 3285 200 199 #QU 0.431 #SUP 0.43 1329 0.814 8.564 114.843 3 U 2.810000E+05 0.000000E+00 a 0 3285 200 199 #QU 0.469 #SUP 0.47 1330 6.903 8.575 114.846 4 U 2.433000E+05 0.000000E+00 a 0 0 0 0 1332 5.052 8.569 114.997 3 U 1.306000E+06 0.000000E+00 a 0 3717 200 199 #QU 0.386 #SUP 0.39 1333 8.893 8.569 115.003 3 U 9.666000E+05 0.000000E+00 a 0 190 200 199 #QU 0.877 #SUP 0.88 1335 4.831 7.661 118.584 3 U 5.146000E+05 0.000000E+00 a 0 3159 441 440 #QU 0.943 #SUP 0.94 1337 4.625 7.668 118.487 3 U 6.555000E+05 0.000000E+00 a 0 3114 441 440 #QU 0.919 #SUP 0.92 1338 3.112 7.668 118.421 3 U 2.701000E+05 0.000000E+00 a 0 3613 441 440 #QU 0.759 #SUP 0.76 1339 2.802 7.658 118.628 4 U 4.668000E+05 0.000000E+00 a 0 0 0 0 1340 2.597 7.663 118.613 3 U 2.474000E+05 0.000000E+00 a 0 4063 441 440 #QU 0.483 #SUP 0.48 1341 1.755 7.662 118.563 3 U 1.132000E+06 0.000000E+00 a 0 3212 441 440 #QU 0.690 #SUP 0.69 1342 0.841 7.661 118.507 3 U 1.126000E+06 0.000000E+00 a 0 3213 441 440 #QU 0.890 #SUP 0.89 1343 8.218 7.662 118.507 3 U 1.173000E+06 0.000000E+00 a 0 841 441 440 #QU 0.615 #SUP 0.61 1345 3.133 9.786 127.019 3 U 2.351000E+05 0.000000E+00 a 0 3892 2187 2188 #VC 0.49181 #QU 0.411 #SUP 0.59 3892 677 676 #VC 0.50819 #QU 0.297 #SUP 0.59 1347 2.774 9.769 127.015 3 U 4.047000E+05 0.000000E+00 a 0 3175 2187 2188 #VC 0.48781 #QU 0.417 #SUP 0.57 3175 677 676 #VC 0.51219 #QU 0.255 #SUP 0.57 1348 1.954 9.768 127.077 3 U 7.796000E+05 0.000000E+00 a 0 3328 677 676 #QU 0.941 #SUP 0.94 1349 1.428 9.765 127.015 3 U 4.707000E+05 0.000000E+00 a 0 3327 677 676 #QU 0.852 #SUP 0.85 1351 1.373 9.786 126.877 3 U 2.952000E+05 0.000000E+00 a 0 3327 677 676 #QU 0.353 #SUP 0.35 1352 1.074 9.765 126.855 3 U 9.285000E+05 0.000000E+00 a 0 4274 2187 2188 #VC 0.38215 #QU 0.344 #SUP 0.65 4274 677 676 #VC 0.61785 #QU 0.472 #SUP 0.65 1353 0.841 9.764 127.051 3 U 1.227000E+06 0.000000E+00 a 0 3330 677 676 #QU 0.835 #SUP 0.84 1354 6.962 9.786 126.821 3 U 3.360000E+05 0.000000E+00 a 0 3547 2187 2188 #VC 0.73623 #QU 0.790 #SUP 0.84 3547 677 676 #VC 0.26377 #QU 0.223 #SUP 0.84 1355 5.509 9.757 127.155 3 U 4.511000E+05 0.000000E+00 a 0 3100 677 676 #QU 0.993 #SUP 0.99 1356 5.351 9.763 127.110 3 U 1.291000E+06 0.000000E+00 a 0 3117 677 676 #QU 0.921 #SUP 0.92 1358 5.151 9.777 126.813 4 U 4.685000E+05 0.000000E+00 a 0 0 0 0 1359 4.971 9.776 126.725 3 U 1.339000E+06 0.000000E+00 a 0 3139 2187 2188 #QU 0.698 #SUP 0.70 1360 3.139 9.761 126.748 3 U 2.997000E+05 0.000000E+00 a 0 3892 2187 2188 #VC 0.59251 #QU 0.549 #SUP 0.65 3892 677 676 #VC 0.40749 #QU 0.226 #SUP 0.65 1361 1.037 9.787 126.761 4 U 7.936000E+05 0.000000E+00 a 0 0 0 0 1362 8.394 9.779 126.732 3 U 2.276000E+05 0.000000E+00 a 0 407 2187 2188 #QU 0.819 #SUP 0.82 1363 6.969 9.764 126.640 3 U 3.574000E+05 0.000000E+00 a 0 3547 2187 2188 #QU 0.876 #SUP 0.88 1364 4.949 9.206 117.344 3 U 1.069000E+06 0.000000E+00 a 0 3107 1271 1270 #QU 0.973 #SUP 0.97 1365 4.727 9.203 117.354 4 U 1.430000E+06 0.000000E+00 a 0 0 0 0 1366 4.370 9.203 117.326 3 U 1.896000E+06 0.000000E+00 a 0 3211 1271 1270 #QU 0.583 #SUP 0.58 1367 3.715 9.202 117.473 4 U 2.810000E+05 0.000000E+00 a 0 0 0 0 #QU 0.008 1368 2.092 9.203 117.466 3 U 2.582000E+05 0.000000E+00 a 0 4125 1271 1270 #QU 0.635 #SUP 0.64 1369 1.861 9.206 117.209 3 U 2.078000E+05 0.000000E+00 a 0 3446 1271 1270 #QU 0.908 #SUP 0.91 1370 1.503 9.203 117.383 3 U 1.712000E+06 0.000000E+00 a 0 2970 1271 1270 #QU 0.873 #SUP 0.87 1371 8.956 9.197 117.422 3 U 2.316000E+05 0.000000E+00 a 0 1520 1271 1270 #QU 0.925 #SUP 0.93 1372 8.678 9.203 117.357 3 U 1.462000E+06 0.000000E+00 a 0 1281 1271 1270 #QU 0.912 #SUP 0.91 1373 4.927 9.644 130.687 3 U 1.763000E+06 0.000000E+00 a 0 3127 480 479 #QU 0.857 #SUP 0.86 1374 2.131 9.650 130.693 3 U 8.018000E+05 0.000000E+00 a 0 3287 480 479 #QU 0.879 #SUP 0.88 1376 1.663 9.644 130.801 3 U 3.148000E+05 0.000000E+00 a 0 3233 480 479 #QU 0.804 #SUP 0.80 1377 1.484 9.643 130.515 3 U 5.727000E+05 0.000000E+00 a 0 3320 480 479 #QU 0.627 #SUP 0.63 1379 1.227 9.653 130.732 3 U 3.099000E+05 0.000000E+00 a 0 4262 480 479 #QU 0.717 #SUP 0.72 1380 0.789 9.649 130.646 3 U 2.524000E+06 0.000000E+00 a 0 3237 480 479 #VC 0.50809 #QU 0.562 #SUP 0.82 4283 480 479 #VC 0.49191 #QU 0.594 #SUP 0.82 1382 9.351 9.650 130.633 1 U 5.330000E+05 0.000000E+00 a 0 596 480 479 1384 9.812 9.648 130.534 3 U 3.245000E+05 0.000000E+00 a 0 498 480 479 #QU 0.605 #SUP 0.61 1385 5.841 6.674 110.771 3 U 2.458000E+05 0.000000E+00 a 0 2969 4159 4158 #QU 0.942 #SUP 0.94 1386 4.769 8.282 123.072 4 U 1.627000E+06 0.000000E+00 a 0 0 0 0 1387 8.413 8.562 114.973 1 U 8.537000E+05 0.000000E+00 a 0 407 200 199 1388 8.117 8.436 117.119 1 U 2.722000E+05 0.000000E+00 a 0 2379 2144 2143 1389 8.528 8.376 113.063 1 U 8.334000E+05 0.000000E+00 a 0 200 407 406 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 13.656 ppm . . . 4.7 . . 34720 1 2 . . H 1 HN . 'not observed' 11 ppm . . . 4.7 . . 34720 1 3 . . N 15 N . 'not observed' 35 ppm . . . 4.7 . . 34720 1 stop_ save_