data_34773 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34773 _Entry.Title ; Solution Structure of thanatin-like derivative 5 in complex with E. coli LptA mutant Q62L ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-26 _Entry.Accession_date 2022-11-26 _Entry.Last_release_date 2023-01-05 _Entry.Original_release_date 2023-01-05 _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. Oi K. K. . . 34773 2 S. Jurt S. . . . 34773 3 K. Moehle K. . . . 34773 4 O. Zerbe O. . . . 34773 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 34773 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34773 spectral_peak_list 1 34773 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 576 34773 '15N chemical shifts' 147 34773 '1H chemical shifts' 1079 34773 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 . 34773 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8BSS 'BMRB Entry Tracking System' 34773 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34773 _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. . . . 34773 1 2 E. Brabet E. . . . 34773 1 3 K. Oi K. K. . . 34773 1 4 N. Desjonqueres N. . . . 34773 1 5 K. Moehle K. . . . 34773 1 6 K. 'Le Poupon' K. . . . 34773 1 7 S. Hell S. . . . 34773 1 8 S. Gable S. . . . 34773 1 9 V. Rithie V. . . . 34773 1 10 S. Dillinger S. . . . 34773 1 11 P. Zbinden P. . . . 34773 1 12 A. Luther A. . . . 34773 1 13 C. Li C. . . . 34773 1 14 S. Stiegeler S. . . . 34773 1 15 C. D'Arco C. . . . 34773 1 16 H. Locher H. . . . 34773 1 17 T. Remus T. . . . 34773 1 18 S. DiMaio S. . . . 34773 1 19 P. Motta P. . . . 34773 1 20 A. Wach A. . . . 34773 1 21 F. Jung F. . . . 34773 1 22 G. Upert G. . . . 34773 1 23 D. Obrecht D. . . . 34773 1 24 M. Benghezal M. . . . 34773 1 25 O. Zerbe O. . . . 34773 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34773 _Assembly.ID 1 _Assembly.Name 'Lipopolysaccharide export system protein LptA, Thanatin-like derivative 5' _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 . . . . . . 34773 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34773 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34773 _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 YLQQVDSNIKGDKITYLVKE QKMQAFSDKGKR ; _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 132 _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 14521.276 _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 28 VAL . 34773 1 2 29 THR . 34773 1 3 30 GLY . 34773 1 4 31 ASP . 34773 1 5 32 THR . 34773 1 6 33 ASP . 34773 1 7 34 GLN . 34773 1 8 35 PRO . 34773 1 9 36 ILE . 34773 1 10 37 HIS . 34773 1 11 38 ILE . 34773 1 12 39 GLU . 34773 1 13 40 SER . 34773 1 14 41 ASP . 34773 1 15 42 GLN . 34773 1 16 43 GLN . 34773 1 17 44 SER . 34773 1 18 45 LEU . 34773 1 19 46 ASP . 34773 1 20 47 MET . 34773 1 21 48 GLN . 34773 1 22 49 GLY . 34773 1 23 50 ASN . 34773 1 24 51 VAL . 34773 1 25 52 VAL . 34773 1 26 53 THR . 34773 1 27 54 PHE . 34773 1 28 55 THR . 34773 1 29 56 GLY . 34773 1 30 57 ASN . 34773 1 31 58 VAL . 34773 1 32 59 ILE . 34773 1 33 60 VAL . 34773 1 34 61 THR . 34773 1 35 62 LEU . 34773 1 36 63 GLY . 34773 1 37 64 THR . 34773 1 38 65 ILE . 34773 1 39 66 LYS . 34773 1 40 67 ILE . 34773 1 41 68 ASN . 34773 1 42 69 ALA . 34773 1 43 70 ASP . 34773 1 44 71 LYS . 34773 1 45 72 VAL . 34773 1 46 73 VAL . 34773 1 47 74 VAL . 34773 1 48 75 THR . 34773 1 49 76 ARG . 34773 1 50 77 PRO . 34773 1 51 78 GLY . 34773 1 52 79 GLY . 34773 1 53 80 GLU . 34773 1 54 81 GLN . 34773 1 55 82 GLY . 34773 1 56 83 LYS . 34773 1 57 84 GLU . 34773 1 58 85 VAL . 34773 1 59 86 ILE . 34773 1 60 87 ASP . 34773 1 61 88 GLY . 34773 1 62 89 TYR . 34773 1 63 90 GLY . 34773 1 64 91 LYS . 34773 1 65 92 PRO . 34773 1 66 93 ALA . 34773 1 67 94 THR . 34773 1 68 95 PHE . 34773 1 69 96 TYR . 34773 1 70 97 GLN . 34773 1 71 98 MET . 34773 1 72 99 GLN . 34773 1 73 100 ASP . 34773 1 74 101 ASN . 34773 1 75 102 GLY . 34773 1 76 103 LYS . 34773 1 77 104 PRO . 34773 1 78 105 VAL . 34773 1 79 106 GLU . 34773 1 80 107 GLY . 34773 1 81 108 HIS . 34773 1 82 109 ALA . 34773 1 83 110 SER . 34773 1 84 111 GLN . 34773 1 85 112 MET . 34773 1 86 113 HIS . 34773 1 87 114 TYR . 34773 1 88 115 GLU . 34773 1 89 116 LEU . 34773 1 90 117 ALA . 34773 1 91 118 LYS . 34773 1 92 119 ASP . 34773 1 93 120 PHE . 34773 1 94 121 VAL . 34773 1 95 122 VAL . 34773 1 96 123 LEU . 34773 1 97 124 THR . 34773 1 98 125 GLY . 34773 1 99 126 ASN . 34773 1 100 127 ALA . 34773 1 101 128 TYR . 34773 1 102 129 LEU . 34773 1 103 130 GLN . 34773 1 104 131 GLN . 34773 1 105 132 VAL . 34773 1 106 133 ASP . 34773 1 107 134 SER . 34773 1 108 135 ASN . 34773 1 109 136 ILE . 34773 1 110 137 LYS . 34773 1 111 138 GLY . 34773 1 112 139 ASP . 34773 1 113 140 LYS . 34773 1 114 141 ILE . 34773 1 115 142 THR . 34773 1 116 143 TYR . 34773 1 117 144 LEU . 34773 1 118 145 VAL . 34773 1 119 146 LYS . 34773 1 120 147 GLU . 34773 1 121 148 GLN . 34773 1 122 149 LYS . 34773 1 123 150 MET . 34773 1 124 151 GLN . 34773 1 125 152 ALA . 34773 1 126 153 PHE . 34773 1 127 154 SER . 34773 1 128 155 ASP . 34773 1 129 156 LYS . 34773 1 130 157 GLY . 34773 1 131 158 LYS . 34773 1 132 159 ARG . 34773 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 34773 1 . THR 2 2 34773 1 . GLY 3 3 34773 1 . ASP 4 4 34773 1 . THR 5 5 34773 1 . ASP 6 6 34773 1 . GLN 7 7 34773 1 . PRO 8 8 34773 1 . ILE 9 9 34773 1 . HIS 10 10 34773 1 . ILE 11 11 34773 1 . GLU 12 12 34773 1 . SER 13 13 34773 1 . ASP 14 14 34773 1 . GLN 15 15 34773 1 . GLN 16 16 34773 1 . SER 17 17 34773 1 . LEU 18 18 34773 1 . ASP 19 19 34773 1 . MET 20 20 34773 1 . GLN 21 21 34773 1 . GLY 22 22 34773 1 . ASN 23 23 34773 1 . VAL 24 24 34773 1 . VAL 25 25 34773 1 . THR 26 26 34773 1 . PHE 27 27 34773 1 . THR 28 28 34773 1 . GLY 29 29 34773 1 . ASN 30 30 34773 1 . VAL 31 31 34773 1 . ILE 32 32 34773 1 . VAL 33 33 34773 1 . THR 34 34 34773 1 . LEU 35 35 34773 1 . GLY 36 36 34773 1 . THR 37 37 34773 1 . ILE 38 38 34773 1 . LYS 39 39 34773 1 . ILE 40 40 34773 1 . ASN 41 41 34773 1 . ALA 42 42 34773 1 . ASP 43 43 34773 1 . LYS 44 44 34773 1 . VAL 45 45 34773 1 . VAL 46 46 34773 1 . VAL 47 47 34773 1 . THR 48 48 34773 1 . ARG 49 49 34773 1 . PRO 50 50 34773 1 . GLY 51 51 34773 1 . GLY 52 52 34773 1 . GLU 53 53 34773 1 . GLN 54 54 34773 1 . GLY 55 55 34773 1 . LYS 56 56 34773 1 . GLU 57 57 34773 1 . VAL 58 58 34773 1 . ILE 59 59 34773 1 . ASP 60 60 34773 1 . GLY 61 61 34773 1 . TYR 62 62 34773 1 . GLY 63 63 34773 1 . LYS 64 64 34773 1 . PRO 65 65 34773 1 . ALA 66 66 34773 1 . THR 67 67 34773 1 . PHE 68 68 34773 1 . TYR 69 69 34773 1 . GLN 70 70 34773 1 . MET 71 71 34773 1 . GLN 72 72 34773 1 . ASP 73 73 34773 1 . ASN 74 74 34773 1 . GLY 75 75 34773 1 . LYS 76 76 34773 1 . PRO 77 77 34773 1 . VAL 78 78 34773 1 . GLU 79 79 34773 1 . GLY 80 80 34773 1 . HIS 81 81 34773 1 . ALA 82 82 34773 1 . SER 83 83 34773 1 . GLN 84 84 34773 1 . MET 85 85 34773 1 . HIS 86 86 34773 1 . TYR 87 87 34773 1 . GLU 88 88 34773 1 . LEU 89 89 34773 1 . ALA 90 90 34773 1 . LYS 91 91 34773 1 . ASP 92 92 34773 1 . PHE 93 93 34773 1 . VAL 94 94 34773 1 . VAL 95 95 34773 1 . LEU 96 96 34773 1 . THR 97 97 34773 1 . GLY 98 98 34773 1 . ASN 99 99 34773 1 . ALA 100 100 34773 1 . TYR 101 101 34773 1 . LEU 102 102 34773 1 . GLN 103 103 34773 1 . GLN 104 104 34773 1 . VAL 105 105 34773 1 . ASP 106 106 34773 1 . SER 107 107 34773 1 . ASN 108 108 34773 1 . ILE 109 109 34773 1 . LYS 110 110 34773 1 . GLY 111 111 34773 1 . ASP 112 112 34773 1 . LYS 113 113 34773 1 . ILE 114 114 34773 1 . THR 115 115 34773 1 . TYR 116 116 34773 1 . LEU 117 117 34773 1 . VAL 118 118 34773 1 . LYS 119 119 34773 1 . GLU 120 120 34773 1 . GLN 121 121 34773 1 . LYS 122 122 34773 1 . MET 123 123 34773 1 . GLN 124 124 34773 1 . ALA 125 125 34773 1 . PHE 126 126 34773 1 . SER 127 127 34773 1 . ASP 128 128 34773 1 . LYS 129 129 34773 1 . GLY 130 130 34773 1 . LYS 131 131 34773 1 . ARG 132 132 34773 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34773 _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 ; VXIIYXNRXTXKCXXY ; _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 1919.318 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'HYP = hydroxyproline; LE1 = penicillamine; DAB = diaminobutyric acid; 4FO = D-DAB' _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 VAL . 34773 2 2 207 HYP . 34773 2 3 208 ILE . 34773 2 4 209 ILE . 34773 2 5 210 TYR . 34773 2 6 211 LE1 . 34773 2 7 212 ASN . 34773 2 8 213 ARG . 34773 2 9 214 DAB . 34773 2 10 215 THR . 34773 2 11 216 4FO . 34773 2 12 217 LYS . 34773 2 13 218 CYS . 34773 2 14 219 DAB . 34773 2 15 220 DAB . 34773 2 16 221 TYR . 34773 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 . VAL 1 1 34773 2 . HYP 2 2 34773 2 . ILE 3 3 34773 2 . ILE 4 4 34773 2 . TYR 5 5 34773 2 . LE1 6 6 34773 2 . ASN 7 7 34773 2 . ARG 8 8 34773 2 . DAB 9 9 34773 2 . THR 10 10 34773 2 . 4FO 11 11 34773 2 . LYS 12 12 34773 2 . CYS 13 13 34773 2 . DAB 14 14 34773 2 . DAB 15 15 34773 2 . TYR 16 16 34773 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 34773 _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 K-12 . . . . . . . . . . 'lptA, yhbN, b3200, JW3167' . 34773 1 2 2 $entity_2 . 29025 organism . 'Podisus maculiventris' 'spined soldier bug' . . Eukaryota Metazoa Podisus maculiventris . . . . . . . . . . . . . 34773 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 34773 _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 . . . . . . . . . 34773 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34773 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 34773 _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 34773 4FO C(CN)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34773 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 34773 4FO NC(CCN)C(=O)O SMILES ACDLabs 12.01 34773 4FO NCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34773 4FO NCC[CH](N)C(O)=O SMILES CACTVS 3.385 34773 4FO OGNSCSPNOLGXSM-GSVOUGTGSA-N InChIKey InChI 1.03 34773 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 34773 4FO '(2R)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34773 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 . 34773 4FO CA CA CA CA . C . . R 0 . . . 1 N N . . . . . . . . . . -0.274 0.310 0.502 2 . 34773 4FO C C C C . C . . N 0 . . . 1 N N . . . . . . . . . . -1.597 -0.196 -0.012 3 . 34773 4FO O O O O . O . . N 0 . . . 1 N N . . . . . . . . . . -2.230 0.462 -0.803 4 . 34773 4FO CB CB CB CB . C . . N 0 . . . 1 N N . . . . . . . . . . 0.864 -0.375 -0.257 5 . 34773 4FO CG CG CG CG . C . . N 0 . . . 1 N N . . . . . . . . . . 2.205 0.045 0.348 6 . 34773 4FO NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . . . . . . . 3.298 -0.613 -0.381 7 . 34773 4FO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.072 -1.379 0.410 8 . 34773 4FO H H H H . H . . N 0 . . . 1 N N . . . . . . . . . . 0.657 2.136 0.694 9 . 34773 4FO H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . . . . . . . -0.271 1.996 -0.679 10 . 34773 4FO HA HA HA HA . H . . N 0 . . . 1 N N . . . . . . . . . . -0.188 0.087 1.566 11 . 34773 4FO HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.753 -1.456 -0.180 12 . 34773 4FO HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.830 -0.080 -1.306 13 . 34773 4FO HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.316 1.126 0.271 14 . 34773 4FO HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.239 -0.250 1.396 15 . 34773 4FO HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 N N . . . . . . . . . . 3.250 -0.407 -1.368 16 . 34773 4FO HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . . . . . . . 4.195 -0.352 -0.001 17 . 34773 4FO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -2.925 -1.662 0.052 18 . 34773 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 . 34773 4FO 2 . SING CG CB N N 2 . 34773 4FO 3 . SING N CA N N 3 . 34773 4FO 4 . SING CA CB N N 4 . 34773 4FO 5 . SING CA C N N 5 . 34773 4FO 6 . DOUB C O N N 6 . 34773 4FO 7 . SING C OXT N N 7 . 34773 4FO 8 . SING N H N N 8 . 34773 4FO 9 . SING N H1 N N 9 . 34773 4FO 10 . SING CA HA N N 10 . 34773 4FO 11 . SING CB HB2 N N 11 . 34773 4FO 12 . SING CB HB3 N N 12 . 34773 4FO 13 . SING CG HG3 N N 13 . 34773 4FO 14 . SING CG HG2 N N 14 . 34773 4FO 15 . SING NZ HZ3 N N 15 . 34773 4FO 16 . SING NZ HZ2 N N 16 . 34773 4FO 17 . SING OXT HXT N N 17 . 34773 4FO stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 34773 _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 34773 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34773 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 34773 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34773 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 34773 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 34773 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 34773 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 34773 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34773 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 . 34773 DAB CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 34773 DAB C C C C . C . . N 0 . . . 1 N N . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 34773 DAB O O O O . O . . N 0 . . . 1 N N . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 34773 DAB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 34773 DAB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 34773 DAB ND ND ND ND . N . . N 0 . . . 1 N N . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 34773 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 34773 DAB H H H 1HN . H . . N 0 . . . 1 N N . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 34773 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 34773 DAB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 34773 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 34773 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 34773 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 34773 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 34773 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 N N . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 34773 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 N N . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 34773 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 34773 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 . 34773 DAB 2 . SING N H N N 2 . 34773 DAB 3 . SING N H2 N N 3 . 34773 DAB 4 . SING CA C N N 4 . 34773 DAB 5 . SING CA CB N N 5 . 34773 DAB 6 . SING CA HA N N 6 . 34773 DAB 7 . DOUB C O N N 7 . 34773 DAB 8 . SING C OXT N N 8 . 34773 DAB 9 . SING CB CG N N 9 . 34773 DAB 10 . SING CB HB2 N N 10 . 34773 DAB 11 . SING CB HB3 N N 11 . 34773 DAB 12 . SING CG ND N N 12 . 34773 DAB 13 . SING CG HG2 N N 13 . 34773 DAB 14 . SING CG HG3 N N 14 . 34773 DAB 15 . SING ND HD1 N N 15 . 34773 DAB 16 . SING ND HD2 N N 16 . 34773 DAB 17 . SING OXT HXT N N 17 . 34773 DAB stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 34773 _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 34773 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34773 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 34773 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 34773 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 34773 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 34773 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 34773 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 34773 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 34773 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 . 34773 HYP CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 34773 HYP C C C C . C . . N 0 . . . 1 N N . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 34773 HYP O O O O . O . . N 0 . . . 1 N N . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 34773 HYP CB CB CB CB . C . . N 0 . . . 1 N N . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 34773 HYP CG CG CG CG . C . . R 0 . . . 1 N N . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 34773 HYP CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 34773 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 N N . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 34773 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 34773 HYP H H H H . H . . N 0 . . . 1 N Y . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 34773 HYP HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 34773 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 34773 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 34773 HYP HG HG HG HG . H . . N 0 . . . 1 N N . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 34773 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 N N . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 34773 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 N N . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 34773 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 N N . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 34773 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 34773 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 . 34773 HYP 2 . SING N CD N N 2 . 34773 HYP 3 . SING N H N N 3 . 34773 HYP 4 . SING CA C N N 4 . 34773 HYP 5 . SING CA CB N N 5 . 34773 HYP 6 . SING CA HA N N 6 . 34773 HYP 7 . DOUB C O N N 7 . 34773 HYP 8 . SING C OXT N N 8 . 34773 HYP 9 . SING CB CG N N 9 . 34773 HYP 10 . SING CB HB2 N N 10 . 34773 HYP 11 . SING CB HB3 N N 11 . 34773 HYP 12 . SING CG CD N N 12 . 34773 HYP 13 . SING CG OD1 N N 13 . 34773 HYP 14 . SING CG HG N N 14 . 34773 HYP 15 . SING CD HD22 N N 15 . 34773 HYP 16 . SING CD HD23 N N 16 . 34773 HYP 17 . SING OD1 HD1 N N 17 . 34773 HYP 18 . SING OXT HXT N N 18 . 34773 HYP stop_ save_ save_chem_comp_LE1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LE1 _Chem_comp.Entry_ID 34773 _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 34773 LE1 CC(C)(S)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34773 LE1 CC(C)(S)[CH](N)C(O)=O SMILES CACTVS 3.341 34773 LE1 CC(C)([C@@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34773 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 34773 LE1 O=C(O)C(N)C(S)(C)C SMILES ACDLabs 10.04 34773 LE1 VVNCNSJFMMFHPL-GSVOUGTGSA-N InChIKey InChI 1.03 34773 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 34773 LE1 3-sulfanyl-L-valine 'SYSTEMATIC NAME' ACDLabs 10.04 34773 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 . 34773 LE1 C C C C . C . . N 0 . . . 1 N N . . . . 11.736 . -6.156 . 9.121 . 1.707 -0.024 -0.170 2 . 34773 LE1 CA CA CA CA . C . . R 0 . . . 1 N N . . . . 10.865 . -4.964 . 8.835 . 0.326 -0.422 -0.620 3 . 34773 LE1 N N N N . N . . N 0 . . . 1 N N . . . . 9.630 . -5.346 . 8.129 . 0.145 -1.867 -0.424 4 . 34773 LE1 CB CB CB CB . C . . N 0 . . . 1 N N . . . . 10.581 . -4.166 . 10.121 . -0.717 0.338 0.201 5 . 34773 LE1 C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 11.873 . -3.591 . 10.657 . -0.546 -0.001 1.683 6 . 34773 LE1 C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 9.913 . -5.026 . 11.171 . -0.529 1.843 -0.003 7 . 34773 LE1 SG SG SG SG . S . . N 0 . . . 1 N N . . . . 9.476 . -2.825 . 9.724 . -2.381 -0.142 -0.340 8 . 34773 LE1 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 11.148 . -7.425 . 9.420 . 2.248 1.127 -0.602 9 . 34773 LE1 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 11.418 . -4.299 . 8.155 . 0.204 -0.181 -1.676 10 . 34773 LE1 HN HN HN HN . H . . N 0 . . . 1 N N . . . . 8.882 . -5.433 . 8.787 . 0.780 -2.393 -1.005 11 . 34773 LE1 HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 9.401 . -4.644 . 7.455 . 0.253 -2.116 0.548 12 . 34773 LE1 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 12.584 . -3.451 . 9.829 . 0.454 0.288 2.009 13 . 34773 LE1 H9A H9A H9A H9A . H . . N 0 . . . 1 N N . . . . 11.672 . -2.621 . 11.135 . -1.289 0.541 2.268 14 . 34773 LE1 H9B H9B H9B H9B . H . . N 0 . . . 1 N N . . . . 12.303 . -4.283 . 11.397 . -0.680 -1.072 1.829 15 . 34773 LE1 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 9.751 . -6.037 . 10.769 . -0.651 2.084 -1.059 16 . 34773 LE1 H8A H8A H8A H8A . H . . N 0 . . . 1 N N . . . . 10.557 . -5.084 . 12.061 . -1.272 2.385 0.582 17 . 34773 LE1 H8B H8B H8B H8B . H . . N 0 . . . 1 N N . . . . 8.945 . -4.582 . 11.447 . 0.470 2.131 0.322 18 . 34773 LE1 HSG HSG HSG HSG . H . . N 0 . . . 1 N N . . . . 9.207 . -2.151 . 10.802 . -3.181 0.592 0.454 19 . 34773 LE1 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 11.834 . -8.064 . 9.575 . 3.135 1.342 -0.282 20 . 34773 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 . 34773 LE1 2 . SING C OXT N N 2 . 34773 LE1 3 . SING CA C N N 3 . 34773 LE1 4 . SING CA CB N N 4 . 34773 LE1 5 . SING CA HA N N 5 . 34773 LE1 6 . SING N CA N N 6 . 34773 LE1 7 . SING N HN N N 7 . 34773 LE1 8 . SING N HNA N N 8 . 34773 LE1 9 . SING CB C9 N N 9 . 34773 LE1 10 . SING CB C8 N N 10 . 34773 LE1 11 . SING C9 H9 N N 11 . 34773 LE1 12 . SING C9 H9A N N 12 . 34773 LE1 13 . SING C9 H9B N N 13 . 34773 LE1 14 . SING C8 H8 N N 14 . 34773 LE1 15 . SING C8 H8A N N 15 . 34773 LE1 16 . SING C8 H8B N N 16 . 34773 LE1 17 . SING SG CB N N 17 . 34773 LE1 18 . SING SG HSG N N 18 . 34773 LE1 19 . SING OXT HXT N N 19 . 34773 LE1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34773 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 300 uM [U-13C; U-15N] E. coli Lipopolysaccharide export system protein LptA mutant Q62L, 500 uM Thanatin-like derivative 5, 50 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 'E. coli Lipopolysaccharide export system protein LptA mutant Q62L' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 300 . . uM 10 . . . 34773 1 2 'Thanatin-like derivative 5' none 1 $assembly 2 $entity_2 . . 500 . . uM 10 . . . 34773 1 3 'sodium phosphate' none . . . . . . 50 . . mM . . . . 34773 1 4 'sodium chloride' none . . . . . . 150 . . mM . . . . 34773 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 34773 _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 34773 1 pH 7.0 0.1 pH 34773 1 pressure 1 0.01 atm 34773 1 temperature 298 0.2 K 34773 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34773 _Software.ID 1 _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' . . 34773 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34773 1 'structure calculation' . 34773 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34773 _Software.ID 2 _Software.Type . _Software.Name MOE _Software.Version 2020.09 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Chemical Computing Group ULC, 1010 Sherbook St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2022' . . 34773 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34773 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34773 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34773 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34773 3 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 34773 _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 34773 _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 34773 _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 . . . 34773 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 34773 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 34773 _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 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34773 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34773 1 12 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34773 1 13 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34773 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 34773 _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 . . . . . 34773 1 H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . 34773 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.10132900 . . . . . 34773 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 34773 _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 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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' . . . 34773 1 2 '2D 1H-13C HSQC aliphatic' . . . 34773 1 3 '2D 1H-13C HSQC aromatic' . . . 34773 1 4 '3D HNCO' . . . 34773 1 5 '3D HN(COCA)CB' . . . 34773 1 6 '3D HNCACB' . . . 34773 1 7 '3D 1H-15N NOESY' . . . 34773 1 8 '3D 1H-13C NOESY aliphatic' . . . 34773 1 9 '3D 1H-13C NOESY aromatic' . . . 34773 1 10 '3D HBHA(CO)NH' . . . 34773 1 11 '3D HCCH-TOCSY' . . . 34773 1 12 '2D (HB)CB(CGCD)HD' . . . 34773 1 13 '2D (HB)CB(CGCDCE)HE' . . . 34773 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 4.232 0.000 . . . . . . A 28 VAL HA . 34773 1 2 . 1 . 1 1 1 VAL HB H 1 2.096 0.000 . . . . . . A 28 VAL HB . 34773 1 3 . 1 . 1 1 1 VAL HG11 H 1 0.939 0.000 . . . . . . A 28 VAL HG11 . 34773 1 4 . 1 . 1 1 1 VAL HG12 H 1 0.939 0.000 . . . . . . A 28 VAL HG12 . 34773 1 5 . 1 . 1 1 1 VAL HG13 H 1 0.939 0.000 . . . . . . A 28 VAL HG13 . 34773 1 6 . 1 . 1 1 1 VAL HG21 H 1 0.885 0.000 . . . . . . A 28 VAL HG21 . 34773 1 7 . 1 . 1 1 1 VAL HG22 H 1 0.885 0.000 . . . . . . A 28 VAL HG22 . 34773 1 8 . 1 . 1 1 1 VAL HG23 H 1 0.885 0.000 . . . . . . A 28 VAL HG23 . 34773 1 9 . 1 . 1 1 1 VAL H1 H 1 8.025 0.010 . . . . . . A 28 VAL H1 . 34773 1 10 . 1 . 1 1 1 VAL C C 13 176.597 0.000 . . . . . . A 28 VAL C . 34773 1 11 . 1 . 1 1 1 VAL CA C 13 62.448 0.000 . . . . . . A 28 VAL CA . 34773 1 12 . 1 . 1 1 1 VAL CB C 13 32.819 0.000 . . . . . . A 28 VAL CB . 34773 1 13 . 1 . 1 1 1 VAL CG1 C 13 20.967 0.010 . . . . . . A 28 VAL CG1 . 34773 1 14 . 1 . 1 1 1 VAL CG2 C 13 21.212 0.010 . . . . . . A 28 VAL CG2 . 34773 1 15 . 1 . 1 1 1 VAL N N 15 121.012 0.010 . . . . . . A 28 VAL N . 34773 1 16 . 1 . 1 2 2 THR H H 1 8.300 0.000 . . . . . . A 29 THR H . 34773 1 17 . 1 . 1 2 2 THR HA H 1 4.309 0.000 . . . . . . A 29 THR HA . 34773 1 18 . 1 . 1 2 2 THR HB H 1 4.190 0.000 . . . . . . A 29 THR HB . 34773 1 19 . 1 . 1 2 2 THR HG1 H 1 4.021 0.010 . . . . . . A 29 THR HG1 . 34773 1 20 . 1 . 1 2 2 THR HG21 H 1 1.146 0.010 . . . . . . A 29 THR HG21 . 34773 1 21 . 1 . 1 2 2 THR HG22 H 1 1.146 0.010 . . . . . . A 29 THR HG22 . 34773 1 22 . 1 . 1 2 2 THR HG23 H 1 1.146 0.010 . . . . . . A 29 THR HG23 . 34773 1 23 . 1 . 1 2 2 THR C C 13 174.968 0.000 . . . . . . A 29 THR C . 34773 1 24 . 1 . 1 2 2 THR CA C 13 62.085 0.000 . . . . . . A 29 THR CA . 34773 1 25 . 1 . 1 2 2 THR CB C 13 69.758 0.000 . . . . . . A 29 THR CB . 34773 1 26 . 1 . 1 2 2 THR CG2 C 13 21.676 0.010 . . . . . . A 29 THR CG2 . 34773 1 27 . 1 . 1 2 2 THR N N 15 116.941 0.000 . . . . . . A 29 THR N . 34773 1 28 . 1 . 1 3 3 GLY H H 1 8.420 0.000 . . . . . . A 30 GLY H . 34773 1 29 . 1 . 1 3 3 GLY HA2 H 1 3.943 0.000 . . . . . . A 30 GLY HA2 . 34773 1 30 . 1 . 1 3 3 GLY HA3 H 1 3.947 0.010 . . . . . . A 30 GLY HA3 . 34773 1 31 . 1 . 1 3 3 GLY C C 13 173.933 0.000 . . . . . . A 30 GLY C . 34773 1 32 . 1 . 1 3 3 GLY CA C 13 45.291 0.000 . . . . . . A 30 GLY CA . 34773 1 33 . 1 . 1 3 3 GLY N N 15 111.249 0.000 . . . . . . A 30 GLY N . 34773 1 34 . 1 . 1 4 4 ASP H H 1 8.271 0.000 . . . . . . A 31 ASP H . 34773 1 35 . 1 . 1 4 4 ASP HA H 1 4.598 0.000 . . . . . . A 31 ASP HA . 34773 1 36 . 1 . 1 4 4 ASP HB2 H 1 2.599 0.000 . . . . . . A 31 ASP HB2 . 34773 1 37 . 1 . 1 4 4 ASP HB3 H 1 2.604 0.000 . . . . . . A 31 ASP HB3 . 34773 1 38 . 1 . 1 4 4 ASP C C 13 176.707 0.000 . . . . . . A 31 ASP C . 34773 1 39 . 1 . 1 4 4 ASP CA C 13 54.429 0.000 . . . . . . A 31 ASP CA . 34773 1 40 . 1 . 1 4 4 ASP CB C 13 41.302 0.000 . . . . . . A 31 ASP CB . 34773 1 41 . 1 . 1 4 4 ASP N N 15 120.415 0.000 . . . . . . A 31 ASP N . 34773 1 42 . 1 . 1 5 5 THR H H 1 8.118 0.000 . . . . . . A 32 THR H . 34773 1 43 . 1 . 1 5 5 THR HA H 1 4.289 0.000 . . . . . . A 32 THR HA . 34773 1 44 . 1 . 1 5 5 THR HB H 1 4.253 0.000 . . . . . . A 32 THR HB . 34773 1 45 . 1 . 1 5 5 THR HG1 H 1 1.146 0.010 . . . . . . A 32 THR HG1 . 34773 1 46 . 1 . 1 5 5 THR HG21 H 1 1.145 0.000 . . . . . . A 32 THR HG21 . 34773 1 47 . 1 . 1 5 5 THR HG22 H 1 1.145 0.000 . . . . . . A 32 THR HG22 . 34773 1 48 . 1 . 1 5 5 THR HG23 H 1 1.145 0.000 . . . . . . A 32 THR HG23 . 34773 1 49 . 1 . 1 5 5 THR C C 13 174.315 0.000 . . . . . . A 32 THR C . 34773 1 50 . 1 . 1 5 5 THR CA C 13 61.914 0.000 . . . . . . A 32 THR CA . 34773 1 51 . 1 . 1 5 5 THR CB C 13 69.681 0.000 . . . . . . A 32 THR CB . 34773 1 52 . 1 . 1 5 5 THR CG2 C 13 21.614 0.000 . . . . . . A 32 THR CG2 . 34773 1 53 . 1 . 1 5 5 THR N N 15 113.071 0.000 . . . . . . A 32 THR N . 34773 1 54 . 1 . 1 6 6 ASP H H 1 8.283 0.000 . . . . . . A 33 ASP H . 34773 1 55 . 1 . 1 6 6 ASP HA H 1 4.590 0.000 . . . . . . A 33 ASP HA . 34773 1 56 . 1 . 1 6 6 ASP HB2 H 1 2.583 0.000 . . . . . . A 33 ASP HB2 . 34773 1 57 . 1 . 1 6 6 ASP HB3 H 1 2.587 0.000 . . . . . . A 33 ASP HB3 . 34773 1 58 . 1 . 1 6 6 ASP C C 13 175.588 0.000 . . . . . . A 33 ASP C . 34773 1 59 . 1 . 1 6 6 ASP CA C 13 54.340 0.000 . . . . . . A 33 ASP CA . 34773 1 60 . 1 . 1 6 6 ASP CB C 13 41.303 0.000 . . . . . . A 33 ASP CB . 34773 1 61 . 1 . 1 6 6 ASP N N 15 122.415 0.000 . . . . . . A 33 ASP N . 34773 1 62 . 1 . 1 7 7 GLN H H 1 8.122 0.000 . . . . . . A 34 GLN H . 34773 1 63 . 1 . 1 7 7 GLN HA H 1 4.503 0.000 . . . . . . A 34 GLN HA . 34773 1 64 . 1 . 1 7 7 GLN HB2 H 1 1.904 0.000 . . . . . . A 34 GLN HB2 . 34773 1 65 . 1 . 1 7 7 GLN HB3 H 1 1.937 0.000 . . . . . . A 34 GLN HB3 . 34773 1 66 . 1 . 1 7 7 GLN HG2 H 1 2.332 0.000 . . . . . . A 34 GLN HG2 . 34773 1 67 . 1 . 1 7 7 GLN HG3 H 1 2.338 0.000 . . . . . . A 34 GLN HG3 . 34773 1 68 . 1 . 1 7 7 GLN HE21 H 1 6.883 0.010 . . . . . . A 34 GLN HE21 . 34773 1 69 . 1 . 1 7 7 GLN HE22 H 1 7.605 0.000 . . . . . . A 34 GLN HE22 . 34773 1 70 . 1 . 1 7 7 GLN C C 13 175.196 0.010 . . . . . . A 34 GLN C . 34773 1 71 . 1 . 1 7 7 GLN CA C 13 53.410 0.000 . . . . . . A 34 GLN CA . 34773 1 72 . 1 . 1 7 7 GLN CB C 13 29.202 0.000 . . . . . . A 34 GLN CB . 34773 1 73 . 1 . 1 7 7 GLN CG C 13 33.811 0.000 . . . . . . A 34 GLN CG . 34773 1 74 . 1 . 1 7 7 GLN N N 15 121.575 0.000 . . . . . . A 34 GLN N . 34773 1 75 . 1 . 1 7 7 GLN NE2 N 15 112.435 0.000 . . . . . . A 34 GLN NE2 . 34773 1 76 . 1 . 1 8 8 PRO HA H 1 4.424 0.000 . . . . . . A 35 PRO HA . 34773 1 77 . 1 . 1 8 8 PRO HB2 H 1 1.569 0.000 . . . . . . A 35 PRO HB2 . 34773 1 78 . 1 . 1 8 8 PRO HB3 H 1 1.881 0.000 . . . . . . A 35 PRO HB3 . 34773 1 79 . 1 . 1 8 8 PRO HG2 H 1 1.885 0.000 . . . . . . A 35 PRO HG2 . 34773 1 80 . 1 . 1 8 8 PRO HG3 H 1 1.895 0.000 . . . . . . A 35 PRO HG3 . 34773 1 81 . 1 . 1 8 8 PRO HD2 H 1 3.640 0.000 . . . . . . A 35 PRO HD2 . 34773 1 82 . 1 . 1 8 8 PRO HD3 H 1 3.651 0.010 . . . . . . A 35 PRO HD3 . 34773 1 83 . 1 . 1 8 8 PRO C C 13 175.947 0.000 . . . . . . A 35 PRO C . 34773 1 84 . 1 . 1 8 8 PRO CA C 13 62.283 0.000 . . . . . . A 35 PRO CA . 34773 1 85 . 1 . 1 8 8 PRO CB C 13 32.688 0.000 . . . . . . A 35 PRO CB . 34773 1 86 . 1 . 1 8 8 PRO CG C 13 27.084 0.000 . . . . . . A 35 PRO CG . 34773 1 87 . 1 . 1 8 8 PRO CD C 13 50.466 0.000 . . . . . . A 35 PRO CD . 34773 1 88 . 1 . 1 9 9 ILE H H 1 8.215 0.000 . . . . . . A 36 ILE H . 34773 1 89 . 1 . 1 9 9 ILE HA H 1 4.082 0.000 . . . . . . A 36 ILE HA . 34773 1 90 . 1 . 1 9 9 ILE HB H 1 1.748 0.000 . . . . . . A 36 ILE HB . 34773 1 91 . 1 . 1 9 9 ILE HG12 H 1 1.011 0.010 . . . . . . A 36 ILE HG12 . 34773 1 92 . 1 . 1 9 9 ILE HG13 H 1 1.338 0.010 . . . . . . A 36 ILE HG13 . 34773 1 93 . 1 . 1 9 9 ILE HG21 H 1 0.724 0.000 . . . . . . A 36 ILE HG21 . 34773 1 94 . 1 . 1 9 9 ILE HG22 H 1 0.724 0.000 . . . . . . A 36 ILE HG22 . 34773 1 95 . 1 . 1 9 9 ILE HG23 H 1 0.724 0.000 . . . . . . A 36 ILE HG23 . 34773 1 96 . 1 . 1 9 9 ILE HD11 H 1 0.685 0.000 . . . . . . A 36 ILE HD11 . 34773 1 97 . 1 . 1 9 9 ILE HD12 H 1 0.685 0.000 . . . . . . A 36 ILE HD12 . 34773 1 98 . 1 . 1 9 9 ILE HD13 H 1 0.685 0.000 . . . . . . A 36 ILE HD13 . 34773 1 99 . 1 . 1 9 9 ILE C C 13 174.091 0.000 . . . . . . A 36 ILE C . 34773 1 100 . 1 . 1 9 9 ILE CA C 13 61.559 0.000 . . . . . . A 36 ILE CA . 34773 1 101 . 1 . 1 9 9 ILE CB C 13 39.173 0.000 . . . . . . A 36 ILE CB . 34773 1 102 . 1 . 1 9 9 ILE CG1 C 13 26.882 0.010 . . . . . . A 36 ILE CG1 . 34773 1 103 . 1 . 1 9 9 ILE CG2 C 13 17.872 0.000 . . . . . . A 36 ILE CG2 . 34773 1 104 . 1 . 1 9 9 ILE CD1 C 13 14.019 0.000 . . . . . . A 36 ILE CD1 . 34773 1 105 . 1 . 1 9 9 ILE N N 15 119.467 0.000 . . . . . . A 36 ILE N . 34773 1 106 . 1 . 1 10 10 HIS H H 1 8.685 0.000 . . . . . . A 37 HIS H . 34773 1 107 . 1 . 1 10 10 HIS HA H 1 5.352 0.000 . . . . . . A 37 HIS HA . 34773 1 108 . 1 . 1 10 10 HIS HB2 H 1 2.962 0.000 . . . . . . A 37 HIS HB2 . 34773 1 109 . 1 . 1 10 10 HIS HB3 H 1 3.164 0.000 . . . . . . A 37 HIS HB3 . 34773 1 110 . 1 . 1 10 10 HIS HD1 H 1 9.918 0.010 . . . . . . A 37 HIS HD1 . 34773 1 111 . 1 . 1 10 10 HIS HD2 H 1 6.797 0.000 . . . . . . A 37 HIS HD2 . 34773 1 112 . 1 . 1 10 10 HIS HE1 H 1 7.637 0.000 . . . . . . A 37 HIS HE1 . 34773 1 113 . 1 . 1 10 10 HIS C C 13 174.760 0.000 . . . . . . A 37 HIS C . 34773 1 114 . 1 . 1 10 10 HIS CA C 13 56.026 0.000 . . . . . . A 37 HIS CA . 34773 1 115 . 1 . 1 10 10 HIS CB C 13 32.280 0.000 . . . . . . A 37 HIS CB . 34773 1 116 . 1 . 1 10 10 HIS CD2 C 13 118.264 0.000 . . . . . . A 37 HIS CD2 . 34773 1 117 . 1 . 1 10 10 HIS CE1 C 13 137.779 0.000 . . . . . . A 37 HIS CE1 . 34773 1 118 . 1 . 1 10 10 HIS N N 15 128.938 0.000 . . . . . . A 37 HIS N . 34773 1 119 . 1 . 1 10 10 HIS ND1 N 15 122.096 0.010 . . . . . . A 37 HIS ND1 . 34773 1 120 . 1 . 1 11 11 ILE H H 1 8.944 0.000 . . . . . . A 38 ILE H . 34773 1 121 . 1 . 1 11 11 ILE HA H 1 4.950 0.000 . . . . . . A 38 ILE HA . 34773 1 122 . 1 . 1 11 11 ILE HB H 1 1.100 0.000 . . . . . . A 38 ILE HB . 34773 1 123 . 1 . 1 11 11 ILE HG12 H 1 0.776 0.000 . . . . . . A 38 ILE HG12 . 34773 1 124 . 1 . 1 11 11 ILE HG13 H 1 1.374 0.000 . . . . . . A 38 ILE HG13 . 34773 1 125 . 1 . 1 11 11 ILE HG21 H 1 -0.017 0.000 . . . . . . A 38 ILE HG21 . 34773 1 126 . 1 . 1 11 11 ILE HG22 H 1 -0.017 0.000 . . . . . . A 38 ILE HG22 . 34773 1 127 . 1 . 1 11 11 ILE HG23 H 1 -0.017 0.000 . . . . . . A 38 ILE HG23 . 34773 1 128 . 1 . 1 11 11 ILE HD11 H 1 0.290 0.000 . . . . . . A 38 ILE HD11 . 34773 1 129 . 1 . 1 11 11 ILE HD12 H 1 0.290 0.000 . . . . . . A 38 ILE HD12 . 34773 1 130 . 1 . 1 11 11 ILE HD13 H 1 0.290 0.000 . . . . . . A 38 ILE HD13 . 34773 1 131 . 1 . 1 11 11 ILE C C 13 174.770 0.010 . . . . . . A 38 ILE C . 34773 1 132 . 1 . 1 11 11 ILE CA C 13 60.206 0.000 . . . . . . A 38 ILE CA . 34773 1 133 . 1 . 1 11 11 ILE CB C 13 41.644 0.000 . . . . . . A 38 ILE CB . 34773 1 134 . 1 . 1 11 11 ILE CG1 C 13 28.613 0.000 . . . . . . A 38 ILE CG1 . 34773 1 135 . 1 . 1 11 11 ILE CG2 C 13 17.287 0.000 . . . . . . A 38 ILE CG2 . 34773 1 136 . 1 . 1 11 11 ILE CD1 C 13 14.991 0.000 . . . . . . A 38 ILE CD1 . 34773 1 137 . 1 . 1 11 11 ILE N N 15 124.576 0.000 . . . . . . A 38 ILE N . 34773 1 138 . 1 . 1 12 12 GLU H H 1 8.485 0.000 . . . . . . A 39 GLU H . 34773 1 139 . 1 . 1 12 12 GLU HA H 1 5.390 0.000 . . . . . . A 39 GLU HA . 34773 1 140 . 1 . 1 12 12 GLU HB2 H 1 1.733 0.000 . . . . . . A 39 GLU HB2 . 34773 1 141 . 1 . 1 12 12 GLU HB3 H 1 1.958 0.000 . . . . . . A 39 GLU HB3 . 34773 1 142 . 1 . 1 12 12 GLU HG2 H 1 1.726 0.010 . . . . . . A 39 GLU HG2 . 34773 1 143 . 1 . 1 12 12 GLU HG3 H 1 2.172 0.000 . . . . . . A 39 GLU HG3 . 34773 1 144 . 1 . 1 12 12 GLU C C 13 175.084 0.000 . . . . . . A 39 GLU C . 34773 1 145 . 1 . 1 12 12 GLU CA C 13 53.954 0.000 . . . . . . A 39 GLU CA . 34773 1 146 . 1 . 1 12 12 GLU CB C 13 33.981 0.000 . . . . . . A 39 GLU CB . 34773 1 147 . 1 . 1 12 12 GLU CG C 13 36.639 0.010 . . . . . . A 39 GLU CG . 34773 1 148 . 1 . 1 12 12 GLU N N 15 127.699 0.000 . . . . . . A 39 GLU N . 34773 1 149 . 1 . 1 13 13 SER H H 1 7.866 0.000 . . . . . . A 40 SER H . 34773 1 150 . 1 . 1 13 13 SER HA H 1 4.899 0.000 . . . . . . A 40 SER HA . 34773 1 151 . 1 . 1 13 13 SER HB2 H 1 3.951 0.000 . . . . . . A 40 SER HB2 . 34773 1 152 . 1 . 1 13 13 SER HB3 H 1 4.363 0.000 . . . . . . A 40 SER HB3 . 34773 1 153 . 1 . 1 13 13 SER HG H 1 4.817 0.000 . . . . . . A 40 SER HG . 34773 1 154 . 1 . 1 13 13 SER C C 13 172.965 0.000 . . . . . . A 40 SER C . 34773 1 155 . 1 . 1 13 13 SER CA C 13 58.072 0.000 . . . . . . A 40 SER CA . 34773 1 156 . 1 . 1 13 13 SER CB C 13 67.793 0.000 . . . . . . A 40 SER CB . 34773 1 157 . 1 . 1 13 13 SER N N 15 116.164 0.000 . . . . . . A 40 SER N . 34773 1 158 . 1 . 1 14 14 ASP H H 1 8.918 0.000 . . . . . . A 41 ASP H . 34773 1 159 . 1 . 1 14 14 ASP HA H 1 5.000 0.010 . . . . . . A 41 ASP HA . 34773 1 160 . 1 . 1 14 14 ASP HB2 H 1 2.935 0.000 . . . . . . A 41 ASP HB2 . 34773 1 161 . 1 . 1 14 14 ASP HB3 H 1 3.024 0.000 . . . . . . A 41 ASP HB3 . 34773 1 162 . 1 . 1 14 14 ASP C C 13 176.479 0.000 . . . . . . A 41 ASP C . 34773 1 163 . 1 . 1 14 14 ASP CA C 13 57.972 0.000 . . . . . . A 41 ASP CA . 34773 1 164 . 1 . 1 14 14 ASP CB C 13 41.476 0.000 . . . . . . A 41 ASP CB . 34773 1 165 . 1 . 1 14 14 ASP N N 15 121.163 0.000 . . . . . . A 41 ASP N . 34773 1 166 . 1 . 1 15 15 GLN H H 1 8.568 0.000 . . . . . . A 42 GLN H . 34773 1 167 . 1 . 1 15 15 GLN HA H 1 4.842 0.000 . . . . . . A 42 GLN HA . 34773 1 168 . 1 . 1 15 15 GLN HB2 H 1 2.014 0.010 . . . . . . A 42 GLN HB2 . 34773 1 169 . 1 . 1 15 15 GLN HB3 H 1 2.046 0.000 . . . . . . A 42 GLN HB3 . 34773 1 170 . 1 . 1 15 15 GLN HG2 H 1 2.331 0.010 . . . . . . A 42 GLN HG2 . 34773 1 171 . 1 . 1 15 15 GLN HG3 H 1 2.334 0.000 . . . . . . A 42 GLN HG3 . 34773 1 172 . 1 . 1 15 15 GLN HE21 H 1 6.958 0.000 . . . . . . A 42 GLN HE21 . 34773 1 173 . 1 . 1 15 15 GLN HE22 H 1 7.611 0.000 . . . . . . A 42 GLN HE22 . 34773 1 174 . 1 . 1 15 15 GLN C C 13 175.382 0.000 . . . . . . A 42 GLN C . 34773 1 175 . 1 . 1 15 15 GLN CA C 13 55.083 0.000 . . . . . . A 42 GLN CA . 34773 1 176 . 1 . 1 15 15 GLN CB C 13 32.610 0.000 . . . . . . A 42 GLN CB . 34773 1 177 . 1 . 1 15 15 GLN CG C 13 33.802 0.000 . . . . . . A 42 GLN CG . 34773 1 178 . 1 . 1 15 15 GLN N N 15 114.927 0.000 . . . . . . A 42 GLN N . 34773 1 179 . 1 . 1 15 15 GLN NE2 N 15 113.427 0.000 . . . . . . A 42 GLN NE2 . 34773 1 180 . 1 . 1 16 16 GLN H H 1 8.653 0.000 . . . . . . A 43 GLN H . 34773 1 181 . 1 . 1 16 16 GLN HA H 1 5.002 0.000 . . . . . . A 43 GLN HA . 34773 1 182 . 1 . 1 16 16 GLN HB2 H 1 1.540 0.010 . . . . . . A 43 GLN HB2 . 34773 1 183 . 1 . 1 16 16 GLN HB3 H 1 1.792 0.010 . . . . . . A 43 GLN HB3 . 34773 1 184 . 1 . 1 16 16 GLN HG2 H 1 1.795 0.010 . . . . . . A 43 GLN HG2 . 34773 1 185 . 1 . 1 16 16 GLN HG3 H 1 2.471 0.010 . . . . . . A 43 GLN HG3 . 34773 1 186 . 1 . 1 16 16 GLN HE21 H 1 6.568 0.010 . . . . . . A 43 GLN HE21 . 34773 1 187 . 1 . 1 16 16 GLN HE22 H 1 7.113 0.000 . . . . . . A 43 GLN HE22 . 34773 1 188 . 1 . 1 16 16 GLN C C 13 173.861 0.000 . . . . . . A 43 GLN C . 34773 1 189 . 1 . 1 16 16 GLN CA C 13 54.728 0.000 . . . . . . A 43 GLN CA . 34773 1 190 . 1 . 1 16 16 GLN CB C 13 31.384 0.000 . . . . . . A 43 GLN CB . 34773 1 191 . 1 . 1 16 16 GLN CG C 13 33.038 0.000 . . . . . . A 43 GLN CG . 34773 1 192 . 1 . 1 16 16 GLN N N 15 124.126 0.000 . . . . . . A 43 GLN N . 34773 1 193 . 1 . 1 16 16 GLN NE2 N 15 111.350 0.010 . . . . . . A 43 GLN NE2 . 34773 1 194 . 1 . 1 17 17 SER H H 1 8.443 0.000 . . . . . . A 44 SER H . 34773 1 195 . 1 . 1 17 17 SER HA H 1 4.368 0.000 . . . . . . A 44 SER HA . 34773 1 196 . 1 . 1 17 17 SER HB2 H 1 3.589 0.000 . . . . . . A 44 SER HB2 . 34773 1 197 . 1 . 1 17 17 SER HB3 H 1 3.591 0.000 . . . . . . A 44 SER HB3 . 34773 1 198 . 1 . 1 17 17 SER HG H 1 4.751 0.000 . . . . . . A 44 SER HG . 34773 1 199 . 1 . 1 17 17 SER C C 13 172.739 0.000 . . . . . . A 44 SER C . 34773 1 200 . 1 . 1 17 17 SER CA C 13 57.891 0.000 . . . . . . A 44 SER CA . 34773 1 201 . 1 . 1 17 17 SER CB C 13 64.517 0.000 . . . . . . A 44 SER CB . 34773 1 202 . 1 . 1 17 17 SER N N 15 117.413 0.000 . . . . . . A 44 SER N . 34773 1 203 . 1 . 1 18 18 LEU H H 1 8.502 0.000 . . . . . . A 45 LEU H . 34773 1 204 . 1 . 1 18 18 LEU HA H 1 4.473 0.000 . . . . . . A 45 LEU HA . 34773 1 205 . 1 . 1 18 18 LEU HB2 H 1 1.399 0.010 . . . . . . A 45 LEU HB2 . 34773 1 206 . 1 . 1 18 18 LEU HB3 H 1 1.621 0.000 . . . . . . A 45 LEU HB3 . 34773 1 207 . 1 . 1 18 18 LEU HG H 1 1.526 0.000 . . . . . . A 45 LEU HG . 34773 1 208 . 1 . 1 18 18 LEU HD11 H 1 0.788 0.010 . . . . . . A 45 LEU HD11 . 34773 1 209 . 1 . 1 18 18 LEU HD12 H 1 0.788 0.010 . . . . . . A 45 LEU HD12 . 34773 1 210 . 1 . 1 18 18 LEU HD13 H 1 0.788 0.010 . . . . . . A 45 LEU HD13 . 34773 1 211 . 1 . 1 18 18 LEU HD21 H 1 0.815 0.000 . . . . . . A 45 LEU HD21 . 34773 1 212 . 1 . 1 18 18 LEU HD22 H 1 0.815 0.000 . . . . . . A 45 LEU HD22 . 34773 1 213 . 1 . 1 18 18 LEU HD23 H 1 0.815 0.000 . . . . . . A 45 LEU HD23 . 34773 1 214 . 1 . 1 18 18 LEU C C 13 175.866 0.010 . . . . . . A 45 LEU C . 34773 1 215 . 1 . 1 18 18 LEU CA C 13 54.952 0.000 . . . . . . A 45 LEU CA . 34773 1 216 . 1 . 1 18 18 LEU CB C 13 44.449 0.000 . . . . . . A 45 LEU CB . 34773 1 217 . 1 . 1 18 18 LEU CG C 13 27.468 0.000 . . . . . . A 45 LEU CG . 34773 1 218 . 1 . 1 18 18 LEU CD1 C 13 24.722 0.010 . . . . . . A 45 LEU CD1 . 34773 1 219 . 1 . 1 18 18 LEU CD2 C 13 24.935 0.000 . . . . . . A 45 LEU CD2 . 34773 1 220 . 1 . 1 18 18 LEU N N 15 125.406 0.000 . . . . . . A 45 LEU N . 34773 1 221 . 1 . 1 19 19 ASP H H 1 8.257 0.000 . . . . . . A 46 ASP H . 34773 1 222 . 1 . 1 19 19 ASP HA H 1 4.738 0.010 . . . . . . A 46 ASP HA . 34773 1 223 . 1 . 1 19 19 ASP HB2 H 1 2.499 0.010 . . . . . . A 46 ASP HB2 . 34773 1 224 . 1 . 1 19 19 ASP HB3 H 1 2.720 0.000 . . . . . . A 46 ASP HB3 . 34773 1 225 . 1 . 1 19 19 ASP C C 13 174.095 0.010 . . . . . . A 46 ASP C . 34773 1 226 . 1 . 1 19 19 ASP CA C 13 53.143 0.000 . . . . . . A 46 ASP CA . 34773 1 227 . 1 . 1 19 19 ASP CB C 13 41.818 0.000 . . . . . . A 46 ASP CB . 34773 1 228 . 1 . 1 19 19 ASP N N 15 122.474 0.000 . . . . . . A 46 ASP N . 34773 1 229 . 1 . 1 20 20 MET H H 1 8.531 0.010 . . . . . . A 47 MET H . 34773 1 230 . 1 . 1 20 20 MET HA H 1 4.217 0.000 . . . . . . A 47 MET HA . 34773 1 231 . 1 . 1 20 20 MET HB2 H 1 2.068 0.010 . . . . . . A 47 MET HB2 . 34773 1 232 . 1 . 1 20 20 MET HB3 H 1 2.078 0.010 . . . . . . A 47 MET HB3 . 34773 1 233 . 1 . 1 20 20 MET HG2 H 1 2.069 0.010 . . . . . . A 47 MET HG2 . 34773 1 234 . 1 . 1 20 20 MET HG3 H 1 2.074 0.010 . . . . . . A 47 MET HG3 . 34773 1 235 . 1 . 1 20 20 MET HE1 H 1 0.650 0.010 . . . . . . A 47 MET HE1 . 34773 1 236 . 1 . 1 20 20 MET HE2 H 1 0.650 0.010 . . . . . . A 47 MET HE2 . 34773 1 237 . 1 . 1 20 20 MET HE3 H 1 0.650 0.010 . . . . . . A 47 MET HE3 . 34773 1 238 . 1 . 1 20 20 MET C C 13 177.185 0.010 . . . . . . A 47 MET C . 34773 1 239 . 1 . 1 20 20 MET CA C 13 56.664 0.000 . . . . . . A 47 MET CA . 34773 1 240 . 1 . 1 20 20 MET CB C 13 30.469 0.010 . . . . . . A 47 MET CB . 34773 1 241 . 1 . 1 20 20 MET CG C 13 30.378 0.010 . . . . . . A 47 MET CG . 34773 1 242 . 1 . 1 20 20 MET CE C 13 13.992 0.010 . . . . . . A 47 MET CE . 34773 1 243 . 1 . 1 20 20 MET N N 15 122.596 0.010 . . . . . . A 47 MET N . 34773 1 244 . 1 . 1 21 21 GLN H H 1 8.392 0.000 . . . . . . A 48 GLN H . 34773 1 245 . 1 . 1 21 21 GLN HA H 1 3.920 0.010 . . . . . . A 48 GLN HA . 34773 1 246 . 1 . 1 21 21 GLN HB2 H 1 2.084 0.010 . . . . . . A 48 GLN HB2 . 34773 1 247 . 1 . 1 21 21 GLN HB3 H 1 2.112 0.000 . . . . . . A 48 GLN HB3 . 34773 1 248 . 1 . 1 21 21 GLN HG2 H 1 2.339 0.010 . . . . . . A 48 GLN HG2 . 34773 1 249 . 1 . 1 21 21 GLN HG3 H 1 2.347 0.010 . . . . . . A 48 GLN HG3 . 34773 1 250 . 1 . 1 21 21 GLN HE21 H 1 6.892 0.010 . . . . . . A 48 GLN HE21 . 34773 1 251 . 1 . 1 21 21 GLN HE22 H 1 7.607 0.010 . . . . . . A 48 GLN HE22 . 34773 1 252 . 1 . 1 21 21 GLN C C 13 176.271 0.010 . . . . . . A 48 GLN C . 34773 1 253 . 1 . 1 21 21 GLN CA C 13 56.855 0.000 . . . . . . A 48 GLN CA . 34773 1 254 . 1 . 1 21 21 GLN CB C 13 28.961 0.010 . . . . . . A 48 GLN CB . 34773 1 255 . 1 . 1 21 21 GLN CG C 13 33.912 0.000 . . . . . . A 48 GLN CG . 34773 1 256 . 1 . 1 21 21 GLN N N 15 118.174 0.000 . . . . . . A 48 GLN N . 34773 1 257 . 1 . 1 21 21 GLN NE2 N 15 112.407 0.010 . . . . . . A 48 GLN NE2 . 34773 1 258 . 1 . 1 22 22 GLY H H 1 8.083 0.010 . . . . . . A 49 GLY H . 34773 1 259 . 1 . 1 22 22 GLY HA2 H 1 3.830 0.000 . . . . . . A 49 GLY HA2 . 34773 1 260 . 1 . 1 22 22 GLY HA3 H 1 4.302 0.010 . . . . . . A 49 GLY HA3 . 34773 1 261 . 1 . 1 22 22 GLY C C 13 173.722 0.010 . . . . . . A 49 GLY C . 34773 1 262 . 1 . 1 22 22 GLY CA C 13 45.581 0.000 . . . . . . A 49 GLY CA . 34773 1 263 . 1 . 1 22 22 GLY N N 15 107.119 0.000 . . . . . . A 49 GLY N . 34773 1 264 . 1 . 1 23 23 ASN H H 1 8.163 0.000 . . . . . . A 50 ASN H . 34773 1 265 . 1 . 1 23 23 ASN HA H 1 4.588 0.000 . . . . . . A 50 ASN HA . 34773 1 266 . 1 . 1 23 23 ASN HB2 H 1 2.873 0.000 . . . . . . A 50 ASN HB2 . 34773 1 267 . 1 . 1 23 23 ASN HB3 H 1 3.168 0.000 . . . . . . A 50 ASN HB3 . 34773 1 268 . 1 . 1 23 23 ASN HD21 H 1 6.948 0.000 . . . . . . A 50 ASN HD21 . 34773 1 269 . 1 . 1 23 23 ASN HD22 H 1 7.445 0.000 . . . . . . A 50 ASN HD22 . 34773 1 270 . 1 . 1 23 23 ASN C C 13 173.457 0.000 . . . . . . A 50 ASN C . 34773 1 271 . 1 . 1 23 23 ASN CA C 13 54.412 0.000 . . . . . . A 50 ASN CA . 34773 1 272 . 1 . 1 23 23 ASN CB C 13 38.848 0.000 . . . . . . A 50 ASN CB . 34773 1 273 . 1 . 1 23 23 ASN N N 15 115.552 0.000 . . . . . . A 50 ASN N . 34773 1 274 . 1 . 1 23 23 ASN ND2 N 15 113.247 0.000 . . . . . . A 50 ASN ND2 . 34773 1 275 . 1 . 1 24 24 VAL H H 1 7.550 0.000 . . . . . . A 51 VAL H . 34773 1 276 . 1 . 1 24 24 VAL HA H 1 4.802 0.000 . . . . . . A 51 VAL HA . 34773 1 277 . 1 . 1 24 24 VAL HB H 1 1.693 0.000 . . . . . . A 51 VAL HB . 34773 1 278 . 1 . 1 24 24 VAL HG11 H 1 0.703 0.010 . . . . . . A 51 VAL HG11 . 34773 1 279 . 1 . 1 24 24 VAL HG12 H 1 0.703 0.010 . . . . . . A 51 VAL HG12 . 34773 1 280 . 1 . 1 24 24 VAL HG13 H 1 0.703 0.010 . . . . . . A 51 VAL HG13 . 34773 1 281 . 1 . 1 24 24 VAL HG21 H 1 0.757 0.010 . . . . . . A 51 VAL HG21 . 34773 1 282 . 1 . 1 24 24 VAL HG22 H 1 0.757 0.010 . . . . . . A 51 VAL HG22 . 34773 1 283 . 1 . 1 24 24 VAL HG23 H 1 0.757 0.010 . . . . . . A 51 VAL HG23 . 34773 1 284 . 1 . 1 24 24 VAL C C 13 174.681 0.000 . . . . . . A 51 VAL C . 34773 1 285 . 1 . 1 24 24 VAL CA C 13 61.388 0.000 . . . . . . A 51 VAL CA . 34773 1 286 . 1 . 1 24 24 VAL CB C 13 34.928 0.000 . . . . . . A 51 VAL CB . 34773 1 287 . 1 . 1 24 24 VAL CG1 C 13 21.525 0.000 . . . . . . A 51 VAL CG1 . 34773 1 288 . 1 . 1 24 24 VAL CG2 C 13 21.763 0.010 . . . . . . A 51 VAL CG2 . 34773 1 289 . 1 . 1 24 24 VAL N N 15 118.182 0.000 . . . . . . A 51 VAL N . 34773 1 290 . 1 . 1 25 25 VAL H H 1 8.774 0.000 . . . . . . A 52 VAL H . 34773 1 291 . 1 . 1 25 25 VAL HA H 1 4.347 0.000 . . . . . . A 52 VAL HA . 34773 1 292 . 1 . 1 25 25 VAL HB H 1 1.498 0.000 . . . . . . A 52 VAL HB . 34773 1 293 . 1 . 1 25 25 VAL HG11 H 1 0.349 0.000 . . . . . . A 52 VAL HG11 . 34773 1 294 . 1 . 1 25 25 VAL HG12 H 1 0.349 0.000 . . . . . . A 52 VAL HG12 . 34773 1 295 . 1 . 1 25 25 VAL HG13 H 1 0.349 0.000 . . . . . . A 52 VAL HG13 . 34773 1 296 . 1 . 1 25 25 VAL HG21 H 1 0.214 0.000 . . . . . . A 52 VAL HG21 . 34773 1 297 . 1 . 1 25 25 VAL HG22 H 1 0.214 0.000 . . . . . . A 52 VAL HG22 . 34773 1 298 . 1 . 1 25 25 VAL HG23 H 1 0.214 0.000 . . . . . . A 52 VAL HG23 . 34773 1 299 . 1 . 1 25 25 VAL CA C 13 60.177 0.000 . . . . . . A 52 VAL CA . 34773 1 300 . 1 . 1 25 25 VAL CB C 13 33.683 0.000 . . . . . . A 52 VAL CB . 34773 1 301 . 1 . 1 25 25 VAL CG1 C 13 20.154 0.000 . . . . . . A 52 VAL CG1 . 34773 1 302 . 1 . 1 25 25 VAL CG2 C 13 22.307 0.000 . . . . . . A 52 VAL CG2 . 34773 1 303 . 1 . 1 25 25 VAL N N 15 126.403 0.000 . . . . . . A 52 VAL N . 34773 1 304 . 1 . 1 26 26 THR H H 1 7.992 0.000 . . . . . . A 53 THR H . 34773 1 305 . 1 . 1 26 26 THR HA H 1 4.886 0.000 . . . . . . A 53 THR HA . 34773 1 306 . 1 . 1 26 26 THR HB H 1 3.649 0.000 . . . . . . A 53 THR HB . 34773 1 307 . 1 . 1 26 26 THR HG1 H 1 8.417 0.000 . . . . . . A 53 THR HG1 . 34773 1 308 . 1 . 1 26 26 THR HG21 H 1 0.987 0.000 . . . . . . A 53 THR HG21 . 34773 1 309 . 1 . 1 26 26 THR HG22 H 1 0.987 0.000 . . . . . . A 53 THR HG22 . 34773 1 310 . 1 . 1 26 26 THR HG23 H 1 0.987 0.000 . . . . . . A 53 THR HG23 . 34773 1 311 . 1 . 1 26 26 THR C C 13 172.413 0.000 . . . . . . A 53 THR C . 34773 1 312 . 1 . 1 26 26 THR CA C 13 61.708 0.000 . . . . . . A 53 THR CA . 34773 1 313 . 1 . 1 26 26 THR CB C 13 70.287 0.000 . . . . . . A 53 THR CB . 34773 1 314 . 1 . 1 26 26 THR CG2 C 13 21.499 0.000 . . . . . . A 53 THR CG2 . 34773 1 315 . 1 . 1 26 26 THR N N 15 120.733 0.000 . . . . . . A 53 THR N . 34773 1 316 . 1 . 1 27 27 PHE H H 1 9.665 0.000 . . . . . . A 54 PHE H . 34773 1 317 . 1 . 1 27 27 PHE HA H 1 5.078 0.000 . . . . . . A 54 PHE HA . 34773 1 318 . 1 . 1 27 27 PHE HB2 H 1 2.699 0.000 . . . . . . A 54 PHE HB2 . 34773 1 319 . 1 . 1 27 27 PHE HB3 H 1 3.161 0.000 . . . . . . A 54 PHE HB3 . 34773 1 320 . 1 . 1 27 27 PHE HD1 H 1 6.848 0.000 . . . . . . A 54 PHE HD1 . 34773 1 321 . 1 . 1 27 27 PHE HD2 H 1 6.848 0.000 . . . . . . A 54 PHE HD2 . 34773 1 322 . 1 . 1 27 27 PHE HE1 H 1 6.480 0.010 . . . . . . A 54 PHE HE1 . 34773 1 323 . 1 . 1 27 27 PHE HE2 H 1 6.480 0.010 . . . . . . A 54 PHE HE2 . 34773 1 324 . 1 . 1 27 27 PHE HZ H 1 6.869 0.010 . . . . . . A 54 PHE HZ . 34773 1 325 . 1 . 1 27 27 PHE C C 13 174.904 0.000 . . . . . . A 54 PHE C . 34773 1 326 . 1 . 1 27 27 PHE CA C 13 56.107 0.000 . . . . . . A 54 PHE CA . 34773 1 327 . 1 . 1 27 27 PHE CB C 13 41.832 0.000 . . . . . . A 54 PHE CB . 34773 1 328 . 1 . 1 27 27 PHE CD1 C 13 130.730 0.010 . . . . . . A 54 PHE CD1 . 34773 1 329 . 1 . 1 27 27 PHE CD2 C 13 133.305 0.000 . . . . . . A 54 PHE CD2 . 34773 1 330 . 1 . 1 27 27 PHE CE1 C 13 129.034 0.010 . . . . . . A 54 PHE CE1 . 34773 1 331 . 1 . 1 27 27 PHE CE2 C 13 130.632 0.010 . . . . . . A 54 PHE CE2 . 34773 1 332 . 1 . 1 27 27 PHE CZ C 13 129.099 0.000 . . . . . . A 54 PHE CZ . 34773 1 333 . 1 . 1 27 27 PHE N N 15 125.950 0.000 . . . . . . A 54 PHE N . 34773 1 334 . 1 . 1 28 28 THR H H 1 8.369 0.000 . . . . . . A 55 THR H . 34773 1 335 . 1 . 1 28 28 THR HA H 1 5.202 0.000 . . . . . . A 55 THR HA . 34773 1 336 . 1 . 1 28 28 THR HB H 1 4.252 0.000 . . . . . . A 55 THR HB . 34773 1 337 . 1 . 1 28 28 THR HG1 H 1 0.795 0.000 . . . . . . A 55 THR HG1 . 34773 1 338 . 1 . 1 28 28 THR HG21 H 1 1.104 0.000 . . . . . . A 55 THR HG21 . 34773 1 339 . 1 . 1 28 28 THR HG22 H 1 1.104 0.000 . . . . . . A 55 THR HG22 . 34773 1 340 . 1 . 1 28 28 THR HG23 H 1 1.104 0.000 . . . . . . A 55 THR HG23 . 34773 1 341 . 1 . 1 28 28 THR C C 13 174.114 0.000 . . . . . . A 55 THR C . 34773 1 342 . 1 . 1 28 28 THR CA C 13 60.386 0.000 . . . . . . A 55 THR CA . 34773 1 343 . 1 . 1 28 28 THR CB C 13 72.748 0.000 . . . . . . A 55 THR CB . 34773 1 344 . 1 . 1 28 28 THR CG2 C 13 22.177 0.000 . . . . . . A 55 THR CG2 . 34773 1 345 . 1 . 1 28 28 THR N N 15 112.328 0.000 . . . . . . A 55 THR N . 34773 1 346 . 1 . 1 29 29 GLY H H 1 8.328 0.000 . . . . . . A 56 GLY H . 34773 1 347 . 1 . 1 29 29 GLY HA2 H 1 3.694 0.000 . . . . . . A 56 GLY HA2 . 34773 1 348 . 1 . 1 29 29 GLY HA3 H 1 4.328 0.000 . . . . . . A 56 GLY HA3 . 34773 1 349 . 1 . 1 29 29 GLY C C 13 173.214 0.000 . . . . . . A 56 GLY C . 34773 1 350 . 1 . 1 29 29 GLY CA C 13 46.931 0.000 . . . . . . A 56 GLY CA . 34773 1 351 . 1 . 1 29 29 GLY N N 15 110.254 0.000 . . . . . . A 56 GLY N . 34773 1 352 . 1 . 1 30 30 ASN H H 1 9.684 0.000 . . . . . . A 57 ASN H . 34773 1 353 . 1 . 1 30 30 ASN HA H 1 4.322 0.000 . . . . . . A 57 ASN HA . 34773 1 354 . 1 . 1 30 30 ASN HB2 H 1 2.582 0.000 . . . . . . A 57 ASN HB2 . 34773 1 355 . 1 . 1 30 30 ASN HB3 H 1 2.882 0.000 . . . . . . A 57 ASN HB3 . 34773 1 356 . 1 . 1 30 30 ASN HD21 H 1 6.747 0.000 . . . . . . A 57 ASN HD21 . 34773 1 357 . 1 . 1 30 30 ASN HD22 H 1 7.735 0.000 . . . . . . A 57 ASN HD22 . 34773 1 358 . 1 . 1 30 30 ASN C C 13 173.870 0.000 . . . . . . A 57 ASN C . 34773 1 359 . 1 . 1 30 30 ASN CA C 13 54.012 0.000 . . . . . . A 57 ASN CA . 34773 1 360 . 1 . 1 30 30 ASN CB C 13 37.555 0.000 . . . . . . A 57 ASN CB . 34773 1 361 . 1 . 1 30 30 ASN N N 15 124.878 0.000 . . . . . . A 57 ASN N . 34773 1 362 . 1 . 1 30 30 ASN ND2 N 15 111.934 0.000 . . . . . . A 57 ASN ND2 . 34773 1 363 . 1 . 1 31 31 VAL H H 1 8.603 0.000 . . . . . . A 58 VAL H . 34773 1 364 . 1 . 1 31 31 VAL HA H 1 4.379 0.000 . . . . . . A 58 VAL HA . 34773 1 365 . 1 . 1 31 31 VAL HB H 1 1.948 0.000 . . . . . . A 58 VAL HB . 34773 1 366 . 1 . 1 31 31 VAL HG11 H 1 0.792 0.010 . . . . . . A 58 VAL HG11 . 34773 1 367 . 1 . 1 31 31 VAL HG12 H 1 0.792 0.010 . . . . . . A 58 VAL HG12 . 34773 1 368 . 1 . 1 31 31 VAL HG13 H 1 0.792 0.010 . . . . . . A 58 VAL HG13 . 34773 1 369 . 1 . 1 31 31 VAL HG21 H 1 0.786 0.000 . . . . . . A 58 VAL HG21 . 34773 1 370 . 1 . 1 31 31 VAL HG22 H 1 0.786 0.000 . . . . . . A 58 VAL HG22 . 34773 1 371 . 1 . 1 31 31 VAL HG23 H 1 0.786 0.000 . . . . . . A 58 VAL HG23 . 34773 1 372 . 1 . 1 31 31 VAL C C 13 177.185 0.000 . . . . . . A 58 VAL C . 34773 1 373 . 1 . 1 31 31 VAL CA C 13 62.872 0.000 . . . . . . A 58 VAL CA . 34773 1 374 . 1 . 1 31 31 VAL CB C 13 31.779 0.000 . . . . . . A 58 VAL CB . 34773 1 375 . 1 . 1 31 31 VAL CG1 C 13 20.888 0.010 . . . . . . A 58 VAL CG1 . 34773 1 376 . 1 . 1 31 31 VAL CG2 C 13 23.653 0.000 . . . . . . A 58 VAL CG2 . 34773 1 377 . 1 . 1 31 31 VAL N N 15 120.331 0.000 . . . . . . A 58 VAL N . 34773 1 378 . 1 . 1 32 32 ILE H H 1 9.044 0.000 . . . . . . A 59 ILE H . 34773 1 379 . 1 . 1 32 32 ILE HA H 1 4.873 0.000 . . . . . . A 59 ILE HA . 34773 1 380 . 1 . 1 32 32 ILE HB H 1 1.699 0.000 . . . . . . A 59 ILE HB . 34773 1 381 . 1 . 1 32 32 ILE HG12 H 1 0.936 0.010 . . . . . . A 59 ILE HG12 . 34773 1 382 . 1 . 1 32 32 ILE HG13 H 1 1.402 0.000 . . . . . . A 59 ILE HG13 . 34773 1 383 . 1 . 1 32 32 ILE HG21 H 1 0.751 0.010 . . . . . . A 59 ILE HG21 . 34773 1 384 . 1 . 1 32 32 ILE HG22 H 1 0.751 0.010 . . . . . . A 59 ILE HG22 . 34773 1 385 . 1 . 1 32 32 ILE HG23 H 1 0.751 0.010 . . . . . . A 59 ILE HG23 . 34773 1 386 . 1 . 1 32 32 ILE HD11 H 1 0.780 0.010 . . . . . . A 59 ILE HD11 . 34773 1 387 . 1 . 1 32 32 ILE HD12 H 1 0.780 0.010 . . . . . . A 59 ILE HD12 . 34773 1 388 . 1 . 1 32 32 ILE HD13 H 1 0.780 0.010 . . . . . . A 59 ILE HD13 . 34773 1 389 . 1 . 1 32 32 ILE C C 13 176.052 0.000 . . . . . . A 59 ILE C . 34773 1 390 . 1 . 1 32 32 ILE CA C 13 60.945 0.000 . . . . . . A 59 ILE CA . 34773 1 391 . 1 . 1 32 32 ILE CB C 13 40.657 0.000 . . . . . . A 59 ILE CB . 34773 1 392 . 1 . 1 32 32 ILE CG1 C 13 26.953 0.000 . . . . . . A 59 ILE CG1 . 34773 1 393 . 1 . 1 32 32 ILE CG2 C 13 17.379 0.000 . . . . . . A 59 ILE CG2 . 34773 1 394 . 1 . 1 32 32 ILE CD1 C 13 13.776 0.010 . . . . . . A 59 ILE CD1 . 34773 1 395 . 1 . 1 32 32 ILE N N 15 127.918 0.000 . . . . . . A 59 ILE N . 34773 1 396 . 1 . 1 33 33 VAL H H 1 9.639 0.000 . . . . . . A 60 VAL H . 34773 1 397 . 1 . 1 33 33 VAL HA H 1 4.943 0.000 . . . . . . A 60 VAL HA . 34773 1 398 . 1 . 1 33 33 VAL HB H 1 2.132 0.010 . . . . . . A 60 VAL HB . 34773 1 399 . 1 . 1 33 33 VAL HG11 H 1 0.754 0.010 . . . . . . A 60 VAL HG11 . 34773 1 400 . 1 . 1 33 33 VAL HG12 H 1 0.754 0.010 . . . . . . A 60 VAL HG12 . 34773 1 401 . 1 . 1 33 33 VAL HG13 H 1 0.754 0.010 . . . . . . A 60 VAL HG13 . 34773 1 402 . 1 . 1 33 33 VAL HG21 H 1 0.765 0.000 . . . . . . A 60 VAL HG21 . 34773 1 403 . 1 . 1 33 33 VAL HG22 H 1 0.765 0.000 . . . . . . A 60 VAL HG22 . 34773 1 404 . 1 . 1 33 33 VAL HG23 H 1 0.765 0.000 . . . . . . A 60 VAL HG23 . 34773 1 405 . 1 . 1 33 33 VAL C C 13 174.907 0.000 . . . . . . A 60 VAL C . 34773 1 406 . 1 . 1 33 33 VAL CA C 13 60.170 0.000 . . . . . . A 60 VAL CA . 34773 1 407 . 1 . 1 33 33 VAL CB C 13 33.737 0.010 . . . . . . A 60 VAL CB . 34773 1 408 . 1 . 1 33 33 VAL CG1 C 13 20.727 0.000 . . . . . . A 60 VAL CG1 . 34773 1 409 . 1 . 1 33 33 VAL CG2 C 13 20.906 0.010 . . . . . . A 60 VAL CG2 . 34773 1 410 . 1 . 1 33 33 VAL N N 15 130.629 0.000 . . . . . . A 60 VAL N . 34773 1 411 . 1 . 1 34 34 THR H H 1 9.916 0.000 . . . . . . A 61 THR H . 34773 1 412 . 1 . 1 34 34 THR HA H 1 5.087 0.000 . . . . . . A 61 THR HA . 34773 1 413 . 1 . 1 34 34 THR HB H 1 4.110 0.000 . . . . . . A 61 THR HB . 34773 1 414 . 1 . 1 34 34 THR HG1 H 1 5.435 0.010 . . . . . . A 61 THR HG1 . 34773 1 415 . 1 . 1 34 34 THR HG21 H 1 1.117 0.000 . . . . . . A 61 THR HG21 . 34773 1 416 . 1 . 1 34 34 THR HG22 H 1 1.117 0.000 . . . . . . A 61 THR HG22 . 34773 1 417 . 1 . 1 34 34 THR HG23 H 1 1.117 0.000 . . . . . . A 61 THR HG23 . 34773 1 418 . 1 . 1 34 34 THR C C 13 173.343 0.000 . . . . . . A 61 THR C . 34773 1 419 . 1 . 1 34 34 THR CA C 13 61.312 0.000 . . . . . . A 61 THR CA . 34773 1 420 . 1 . 1 34 34 THR CB C 13 70.476 0.000 . . . . . . A 61 THR CB . 34773 1 421 . 1 . 1 34 34 THR CG2 C 13 21.710 0.000 . . . . . . A 61 THR CG2 . 34773 1 422 . 1 . 1 34 34 THR N N 15 122.099 0.000 . . . . . . A 61 THR N . 34773 1 423 . 1 . 1 35 35 LEU H H 1 8.701 0.000 . . . . . . A 62 LEU H . 34773 1 424 . 1 . 1 35 35 LEU HA H 1 4.788 0.000 . . . . . . A 62 LEU HA . 34773 1 425 . 1 . 1 35 35 LEU HB2 H 1 1.307 0.000 . . . . . . A 62 LEU HB2 . 34773 1 426 . 1 . 1 35 35 LEU HB3 H 1 1.601 0.000 . . . . . . A 62 LEU HB3 . 34773 1 427 . 1 . 1 35 35 LEU HG H 1 1.560 0.010 . . . . . . A 62 LEU HG . 34773 1 428 . 1 . 1 35 35 LEU HD11 H 1 0.696 0.000 . . . . . . A 62 LEU HD11 . 34773 1 429 . 1 . 1 35 35 LEU HD12 H 1 0.696 0.000 . . . . . . A 62 LEU HD12 . 34773 1 430 . 1 . 1 35 35 LEU HD13 H 1 0.696 0.000 . . . . . . A 62 LEU HD13 . 34773 1 431 . 1 . 1 35 35 LEU HD21 H 1 0.741 0.010 . . . . . . A 62 LEU HD21 . 34773 1 432 . 1 . 1 35 35 LEU HD22 H 1 0.741 0.010 . . . . . . A 62 LEU HD22 . 34773 1 433 . 1 . 1 35 35 LEU HD23 H 1 0.741 0.010 . . . . . . A 62 LEU HD23 . 34773 1 434 . 1 . 1 35 35 LEU C C 13 176.468 0.000 . . . . . . A 62 LEU C . 34773 1 435 . 1 . 1 35 35 LEU CA C 13 53.522 0.000 . . . . . . A 62 LEU CA . 34773 1 436 . 1 . 1 35 35 LEU CB C 13 43.223 0.000 . . . . . . A 62 LEU CB . 34773 1 437 . 1 . 1 35 35 LEU CG C 13 27.133 0.000 . . . . . . A 62 LEU CG . 34773 1 438 . 1 . 1 35 35 LEU CD1 C 13 25.728 0.000 . . . . . . A 62 LEU CD1 . 34773 1 439 . 1 . 1 35 35 LEU CD2 C 13 26.589 0.000 . . . . . . A 62 LEU CD2 . 34773 1 440 . 1 . 1 35 35 LEU N N 15 127.754 0.000 . . . . . . A 62 LEU N . 34773 1 441 . 1 . 1 36 36 GLY H H 1 9.201 0.000 . . . . . . A 63 GLY H . 34773 1 442 . 1 . 1 36 36 GLY HA2 H 1 3.610 0.000 . . . . . . A 63 GLY HA2 . 34773 1 443 . 1 . 1 36 36 GLY HA3 H 1 4.102 0.000 . . . . . . A 63 GLY HA3 . 34773 1 444 . 1 . 1 36 36 GLY C C 13 175.581 0.000 . . . . . . A 63 GLY C . 34773 1 445 . 1 . 1 36 36 GLY CA C 13 47.558 0.000 . . . . . . A 63 GLY CA . 34773 1 446 . 1 . 1 36 36 GLY N N 15 115.435 0.000 . . . . . . A 63 GLY N . 34773 1 447 . 1 . 1 37 37 THR H H 1 8.579 0.000 . . . . . . A 64 THR H . 34773 1 448 . 1 . 1 37 37 THR HA H 1 4.259 0.000 . . . . . . A 64 THR HA . 34773 1 449 . 1 . 1 37 37 THR HB H 1 4.705 0.000 . . . . . . A 64 THR HB . 34773 1 450 . 1 . 1 37 37 THR HG1 H 1 2.011 0.000 . . . . . . A 64 THR HG1 . 34773 1 451 . 1 . 1 37 37 THR HG21 H 1 1.238 0.000 . . . . . . A 64 THR HG21 . 34773 1 452 . 1 . 1 37 37 THR HG22 H 1 1.238 0.000 . . . . . . A 64 THR HG22 . 34773 1 453 . 1 . 1 37 37 THR HG23 H 1 1.238 0.000 . . . . . . A 64 THR HG23 . 34773 1 454 . 1 . 1 37 37 THR C C 13 174.483 0.000 . . . . . . A 64 THR C . 34773 1 455 . 1 . 1 37 37 THR CA C 13 62.105 0.000 . . . . . . A 64 THR CA . 34773 1 456 . 1 . 1 37 37 THR CB C 13 69.186 0.000 . . . . . . A 64 THR CB . 34773 1 457 . 1 . 1 37 37 THR CG2 C 13 22.165 0.000 . . . . . . A 64 THR CG2 . 34773 1 458 . 1 . 1 37 37 THR N N 15 118.395 0.000 . . . . . . A 64 THR N . 34773 1 459 . 1 . 1 38 38 ILE H H 1 8.133 0.000 . . . . . . A 65 ILE H . 34773 1 460 . 1 . 1 38 38 ILE HA H 1 4.701 0.000 . . . . . . A 65 ILE HA . 34773 1 461 . 1 . 1 38 38 ILE HB H 1 2.030 0.000 . . . . . . A 65 ILE HB . 34773 1 462 . 1 . 1 38 38 ILE HG12 H 1 0.802 0.000 . . . . . . A 65 ILE HG12 . 34773 1 463 . 1 . 1 38 38 ILE HG13 H 1 1.754 0.000 . . . . . . A 65 ILE HG13 . 34773 1 464 . 1 . 1 38 38 ILE HG21 H 1 0.613 0.000 . . . . . . A 65 ILE HG21 . 34773 1 465 . 1 . 1 38 38 ILE HG22 H 1 0.613 0.000 . . . . . . A 65 ILE HG22 . 34773 1 466 . 1 . 1 38 38 ILE HG23 H 1 0.613 0.000 . . . . . . A 65 ILE HG23 . 34773 1 467 . 1 . 1 38 38 ILE HD11 H 1 0.836 0.000 . . . . . . A 65 ILE HD11 . 34773 1 468 . 1 . 1 38 38 ILE HD12 H 1 0.836 0.000 . . . . . . A 65 ILE HD12 . 34773 1 469 . 1 . 1 38 38 ILE HD13 H 1 0.836 0.000 . . . . . . A 65 ILE HD13 . 34773 1 470 . 1 . 1 38 38 ILE C C 13 174.997 0.000 . . . . . . A 65 ILE C . 34773 1 471 . 1 . 1 38 38 ILE CA C 13 61.064 0.000 . . . . . . A 65 ILE CA . 34773 1 472 . 1 . 1 38 38 ILE CB C 13 39.679 0.000 . . . . . . A 65 ILE CB . 34773 1 473 . 1 . 1 38 38 ILE CG1 C 13 28.777 0.000 . . . . . . A 65 ILE CG1 . 34773 1 474 . 1 . 1 38 38 ILE CG2 C 13 17.418 0.000 . . . . . . A 65 ILE CG2 . 34773 1 475 . 1 . 1 38 38 ILE CD1 C 13 14.157 0.000 . . . . . . A 65 ILE CD1 . 34773 1 476 . 1 . 1 38 38 ILE N N 15 123.665 0.000 . . . . . . A 65 ILE N . 34773 1 477 . 1 . 1 39 39 LYS H H 1 9.054 0.000 . . . . . . A 66 LYS H . 34773 1 478 . 1 . 1 39 39 LYS HA H 1 5.460 0.000 . . . . . . A 66 LYS HA . 34773 1 479 . 1 . 1 39 39 LYS HB2 H 1 1.555 0.000 . . . . . . A 66 LYS HB2 . 34773 1 480 . 1 . 1 39 39 LYS HB3 H 1 1.587 0.010 . . . . . . A 66 LYS HB3 . 34773 1 481 . 1 . 1 39 39 LYS HG2 H 1 1.260 0.000 . . . . . . A 66 LYS HG2 . 34773 1 482 . 1 . 1 39 39 LYS HG3 H 1 1.267 0.000 . . . . . . A 66 LYS HG3 . 34773 1 483 . 1 . 1 39 39 LYS HD2 H 1 1.474 0.010 . . . . . . A 66 LYS HD2 . 34773 1 484 . 1 . 1 39 39 LYS HD3 H 1 1.526 0.000 . . . . . . A 66 LYS HD3 . 34773 1 485 . 1 . 1 39 39 LYS HE2 H 1 2.715 0.000 . . . . . . A 66 LYS HE2 . 34773 1 486 . 1 . 1 39 39 LYS HE3 H 1 2.752 0.000 . . . . . . A 66 LYS HE3 . 34773 1 487 . 1 . 1 39 39 LYS C C 13 176.259 0.000 . . . . . . A 66 LYS C . 34773 1 488 . 1 . 1 39 39 LYS CA C 13 54.571 0.000 . . . . . . A 66 LYS CA . 34773 1 489 . 1 . 1 39 39 LYS CB C 13 36.116 0.000 . . . . . . A 66 LYS CB . 34773 1 490 . 1 . 1 39 39 LYS CG C 13 24.707 0.000 . . . . . . A 66 LYS CG . 34773 1 491 . 1 . 1 39 39 LYS CD C 13 29.237 0.000 . . . . . . A 66 LYS CD . 34773 1 492 . 1 . 1 39 39 LYS CE C 13 41.797 0.000 . . . . . . A 66 LYS CE . 34773 1 493 . 1 . 1 39 39 LYS N N 15 126.990 0.000 . . . . . . A 66 LYS N . 34773 1 494 . 1 . 1 40 40 ILE H H 1 9.365 0.000 . . . . . . A 67 ILE H . 34773 1 495 . 1 . 1 40 40 ILE HA H 1 5.111 0.000 . . . . . . A 67 ILE HA . 34773 1 496 . 1 . 1 40 40 ILE HB H 1 1.456 0.010 . . . . . . A 67 ILE HB . 34773 1 497 . 1 . 1 40 40 ILE HG12 H 1 1.212 0.000 . . . . . . A 67 ILE HG12 . 34773 1 498 . 1 . 1 40 40 ILE HG13 H 1 1.526 0.010 . . . . . . A 67 ILE HG13 . 34773 1 499 . 1 . 1 40 40 ILE HG21 H 1 0.831 0.010 . . . . . . A 67 ILE HG21 . 34773 1 500 . 1 . 1 40 40 ILE HG22 H 1 0.831 0.010 . . . . . . A 67 ILE HG22 . 34773 1 501 . 1 . 1 40 40 ILE HG23 H 1 0.831 0.010 . . . . . . A 67 ILE HG23 . 34773 1 502 . 1 . 1 40 40 ILE HD11 H 1 0.769 0.000 . . . . . . A 67 ILE HD11 . 34773 1 503 . 1 . 1 40 40 ILE HD12 H 1 0.769 0.000 . . . . . . A 67 ILE HD12 . 34773 1 504 . 1 . 1 40 40 ILE HD13 H 1 0.769 0.000 . . . . . . A 67 ILE HD13 . 34773 1 505 . 1 . 1 40 40 ILE C C 13 174.014 0.000 . . . . . . A 67 ILE C . 34773 1 506 . 1 . 1 40 40 ILE CA C 13 59.393 0.000 . . . . . . A 67 ILE CA . 34773 1 507 . 1 . 1 40 40 ILE CB C 13 43.377 0.000 . . . . . . A 67 ILE CB . 34773 1 508 . 1 . 1 40 40 ILE CG1 C 13 28.177 0.000 . . . . . . A 67 ILE CG1 . 34773 1 509 . 1 . 1 40 40 ILE CG2 C 13 15.729 0.000 . . . . . . A 67 ILE CG2 . 34773 1 510 . 1 . 1 40 40 ILE CD1 C 13 13.516 0.000 . . . . . . A 67 ILE CD1 . 34773 1 511 . 1 . 1 40 40 ILE N N 15 126.625 0.000 . . . . . . A 67 ILE N . 34773 1 512 . 1 . 1 41 41 ASN H H 1 8.466 0.000 . . . . . . A 68 ASN H . 34773 1 513 . 1 . 1 41 41 ASN HA H 1 5.776 0.000 . . . . . . A 68 ASN HA . 34773 1 514 . 1 . 1 41 41 ASN HB2 H 1 2.680 0.000 . . . . . . A 68 ASN HB2 . 34773 1 515 . 1 . 1 41 41 ASN HB3 H 1 2.927 0.000 . . . . . . A 68 ASN HB3 . 34773 1 516 . 1 . 1 41 41 ASN HD21 H 1 6.636 0.000 . . . . . . A 68 ASN HD21 . 34773 1 517 . 1 . 1 41 41 ASN HD22 H 1 7.173 0.000 . . . . . . A 68 ASN HD22 . 34773 1 518 . 1 . 1 41 41 ASN C C 13 173.497 0.000 . . . . . . A 68 ASN C . 34773 1 519 . 1 . 1 41 41 ASN CA C 13 51.637 0.000 . . . . . . A 68 ASN CA . 34773 1 520 . 1 . 1 41 41 ASN CB C 13 40.582 0.000 . . . . . . A 68 ASN CB . 34773 1 521 . 1 . 1 41 41 ASN N N 15 125.366 0.000 . . . . . . A 68 ASN N . 34773 1 522 . 1 . 1 41 41 ASN ND2 N 15 110.682 0.000 . . . . . . A 68 ASN ND2 . 34773 1 523 . 1 . 1 42 42 ALA H H 1 8.645 0.000 . . . . . . A 69 ALA H . 34773 1 524 . 1 . 1 42 42 ALA HA H 1 4.848 0.000 . . . . . . A 69 ALA HA . 34773 1 525 . 1 . 1 42 42 ALA HB1 H 1 1.292 0.000 . . . . . . A 69 ALA HB1 . 34773 1 526 . 1 . 1 42 42 ALA HB2 H 1 1.292 0.000 . . . . . . A 69 ALA HB2 . 34773 1 527 . 1 . 1 42 42 ALA HB3 H 1 1.292 0.000 . . . . . . A 69 ALA HB3 . 34773 1 528 . 1 . 1 42 42 ALA C C 13 174.630 0.000 . . . . . . A 69 ALA C . 34773 1 529 . 1 . 1 42 42 ALA CA C 13 51.379 0.000 . . . . . . A 69 ALA CA . 34773 1 530 . 1 . 1 42 42 ALA CB C 13 22.110 0.000 . . . . . . A 69 ALA CB . 34773 1 531 . 1 . 1 42 42 ALA N N 15 122.724 0.000 . . . . . . A 69 ALA N . 34773 1 532 . 1 . 1 43 43 ASP H H 1 8.434 0.000 . . . . . . A 70 ASP H . 34773 1 533 . 1 . 1 43 43 ASP HA H 1 4.931 0.000 . . . . . . A 70 ASP HA . 34773 1 534 . 1 . 1 43 43 ASP HB2 H 1 2.812 0.000 . . . . . . A 70 ASP HB2 . 34773 1 535 . 1 . 1 43 43 ASP HB3 H 1 2.868 0.010 . . . . . . A 70 ASP HB3 . 34773 1 536 . 1 . 1 43 43 ASP C C 13 176.217 0.000 . . . . . . A 70 ASP C . 34773 1 537 . 1 . 1 43 43 ASP CA C 13 56.940 0.000 . . . . . . A 70 ASP CA . 34773 1 538 . 1 . 1 43 43 ASP CB C 13 42.178 0.000 . . . . . . A 70 ASP CB . 34773 1 539 . 1 . 1 43 43 ASP N N 15 118.533 0.000 . . . . . . A 70 ASP N . 34773 1 540 . 1 . 1 44 44 LYS H H 1 8.006 0.000 . . . . . . A 71 LYS H . 34773 1 541 . 1 . 1 44 44 LYS HA H 1 5.318 0.000 . . . . . . A 71 LYS HA . 34773 1 542 . 1 . 1 44 44 LYS HB2 H 1 1.591 0.010 . . . . . . A 71 LYS HB2 . 34773 1 543 . 1 . 1 44 44 LYS HB3 H 1 1.772 0.010 . . . . . . A 71 LYS HB3 . 34773 1 544 . 1 . 1 44 44 LYS HG2 H 1 0.802 0.000 . . . . . . A 71 LYS HG2 . 34773 1 545 . 1 . 1 44 44 LYS HG3 H 1 1.062 0.000 . . . . . . A 71 LYS HG3 . 34773 1 546 . 1 . 1 44 44 LYS HD2 H 1 1.339 0.010 . . . . . . A 71 LYS HD2 . 34773 1 547 . 1 . 1 44 44 LYS HD3 H 1 1.405 0.010 . . . . . . A 71 LYS HD3 . 34773 1 548 . 1 . 1 44 44 LYS HE2 H 1 2.522 0.010 . . . . . . A 71 LYS HE2 . 34773 1 549 . 1 . 1 44 44 LYS HE3 H 1 2.626 0.010 . . . . . . A 71 LYS HE3 . 34773 1 550 . 1 . 1 44 44 LYS C C 13 174.433 0.000 . . . . . . A 71 LYS C . 34773 1 551 . 1 . 1 44 44 LYS CA C 13 55.034 0.000 . . . . . . A 71 LYS CA . 34773 1 552 . 1 . 1 44 44 LYS CB C 13 35.826 0.000 . . . . . . A 71 LYS CB . 34773 1 553 . 1 . 1 44 44 LYS CG C 13 24.862 0.000 . . . . . . A 71 LYS CG . 34773 1 554 . 1 . 1 44 44 LYS CD C 13 29.345 0.000 . . . . . . A 71 LYS CD . 34773 1 555 . 1 . 1 44 44 LYS CE C 13 41.757 0.000 . . . . . . A 71 LYS CE . 34773 1 556 . 1 . 1 44 44 LYS N N 15 119.041 0.000 . . . . . . A 71 LYS N . 34773 1 557 . 1 . 1 45 45 VAL H H 1 9.725 0.000 . . . . . . A 72 VAL H . 34773 1 558 . 1 . 1 45 45 VAL HA H 1 5.478 0.000 . . . . . . A 72 VAL HA . 34773 1 559 . 1 . 1 45 45 VAL HB H 1 1.922 0.000 . . . . . . A 72 VAL HB . 34773 1 560 . 1 . 1 45 45 VAL HG11 H 1 1.293 0.000 . . . . . . A 72 VAL HG11 . 34773 1 561 . 1 . 1 45 45 VAL HG12 H 1 1.293 0.000 . . . . . . A 72 VAL HG12 . 34773 1 562 . 1 . 1 45 45 VAL HG13 H 1 1.293 0.000 . . . . . . A 72 VAL HG13 . 34773 1 563 . 1 . 1 45 45 VAL HG21 H 1 0.853 0.000 . . . . . . A 72 VAL HG21 . 34773 1 564 . 1 . 1 45 45 VAL HG22 H 1 0.853 0.000 . . . . . . A 72 VAL HG22 . 34773 1 565 . 1 . 1 45 45 VAL HG23 H 1 0.853 0.000 . . . . . . A 72 VAL HG23 . 34773 1 566 . 1 . 1 45 45 VAL C C 13 173.101 0.000 . . . . . . A 72 VAL C . 34773 1 567 . 1 . 1 45 45 VAL CA C 13 60.248 0.000 . . . . . . A 72 VAL CA . 34773 1 568 . 1 . 1 45 45 VAL CB C 13 36.846 0.000 . . . . . . A 72 VAL CB . 34773 1 569 . 1 . 1 45 45 VAL CG1 C 13 22.063 0.000 . . . . . . A 72 VAL CG1 . 34773 1 570 . 1 . 1 45 45 VAL CG2 C 13 23.307 0.000 . . . . . . A 72 VAL CG2 . 34773 1 571 . 1 . 1 45 45 VAL N N 15 126.886 0.000 . . . . . . A 72 VAL N . 34773 1 572 . 1 . 1 46 46 VAL H H 1 9.718 0.000 . . . . . . A 73 VAL H . 34773 1 573 . 1 . 1 46 46 VAL HA H 1 4.873 0.000 . . . . . . A 73 VAL HA . 34773 1 574 . 1 . 1 46 46 VAL HB H 1 2.195 0.000 . . . . . . A 73 VAL HB . 34773 1 575 . 1 . 1 46 46 VAL HG11 H 1 1.104 0.000 . . . . . . A 73 VAL HG11 . 34773 1 576 . 1 . 1 46 46 VAL HG12 H 1 1.104 0.000 . . . . . . A 73 VAL HG12 . 34773 1 577 . 1 . 1 46 46 VAL HG13 H 1 1.104 0.000 . . . . . . A 73 VAL HG13 . 34773 1 578 . 1 . 1 46 46 VAL HG21 H 1 0.862 0.000 . . . . . . A 73 VAL HG21 . 34773 1 579 . 1 . 1 46 46 VAL HG22 H 1 0.862 0.000 . . . . . . A 73 VAL HG22 . 34773 1 580 . 1 . 1 46 46 VAL HG23 H 1 0.862 0.000 . . . . . . A 73 VAL HG23 . 34773 1 581 . 1 . 1 46 46 VAL C C 13 176.471 0.000 . . . . . . A 73 VAL C . 34773 1 582 . 1 . 1 46 46 VAL CA C 13 61.037 0.000 . . . . . . A 73 VAL CA . 34773 1 583 . 1 . 1 46 46 VAL CB C 13 34.695 0.000 . . . . . . A 73 VAL CB . 34773 1 584 . 1 . 1 46 46 VAL CG1 C 13 21.361 0.000 . . . . . . A 73 VAL CG1 . 34773 1 585 . 1 . 1 46 46 VAL CG2 C 13 21.507 0.000 . . . . . . A 73 VAL CG2 . 34773 1 586 . 1 . 1 46 46 VAL N N 15 128.675 0.000 . . . . . . A 73 VAL N . 34773 1 587 . 1 . 1 47 47 VAL H H 1 9.526 0.000 . . . . . . A 74 VAL H . 34773 1 588 . 1 . 1 47 47 VAL HA H 1 5.231 0.000 . . . . . . A 74 VAL HA . 34773 1 589 . 1 . 1 47 47 VAL HB H 1 2.080 0.000 . . . . . . A 74 VAL HB . 34773 1 590 . 1 . 1 47 47 VAL HG11 H 1 0.869 0.000 . . . . . . A 74 VAL HG11 . 34773 1 591 . 1 . 1 47 47 VAL HG12 H 1 0.869 0.000 . . . . . . A 74 VAL HG12 . 34773 1 592 . 1 . 1 47 47 VAL HG13 H 1 0.869 0.000 . . . . . . A 74 VAL HG13 . 34773 1 593 . 1 . 1 47 47 VAL HG21 H 1 0.997 0.010 . . . . . . A 74 VAL HG21 . 34773 1 594 . 1 . 1 47 47 VAL HG22 H 1 0.997 0.010 . . . . . . A 74 VAL HG22 . 34773 1 595 . 1 . 1 47 47 VAL HG23 H 1 0.997 0.010 . . . . . . A 74 VAL HG23 . 34773 1 596 . 1 . 1 47 47 VAL C C 13 174.476 0.000 . . . . . . A 74 VAL C . 34773 1 597 . 1 . 1 47 47 VAL CA C 13 60.908 0.000 . . . . . . A 74 VAL CA . 34773 1 598 . 1 . 1 47 47 VAL CB C 13 32.963 0.000 . . . . . . A 74 VAL CB . 34773 1 599 . 1 . 1 47 47 VAL CG1 C 13 21.147 0.010 . . . . . . A 74 VAL CG1 . 34773 1 600 . 1 . 1 47 47 VAL CG2 C 13 22.024 0.000 . . . . . . A 74 VAL CG2 . 34773 1 601 . 1 . 1 47 47 VAL N N 15 129.260 0.000 . . . . . . A 74 VAL N . 34773 1 602 . 1 . 1 48 48 THR H H 1 8.858 0.000 . . . . . . A 75 THR H . 34773 1 603 . 1 . 1 48 48 THR HA H 1 5.026 0.000 . . . . . . A 75 THR HA . 34773 1 604 . 1 . 1 48 48 THR HB H 1 3.908 0.000 . . . . . . A 75 THR HB . 34773 1 605 . 1 . 1 48 48 THR HG1 H 1 2.036 0.010 . . . . . . A 75 THR HG1 . 34773 1 606 . 1 . 1 48 48 THR HG21 H 1 0.837 0.010 . . . . . . A 75 THR HG21 . 34773 1 607 . 1 . 1 48 48 THR HG22 H 1 0.837 0.010 . . . . . . A 75 THR HG22 . 34773 1 608 . 1 . 1 48 48 THR HG23 H 1 0.837 0.010 . . . . . . A 75 THR HG23 . 34773 1 609 . 1 . 1 48 48 THR C C 13 173.713 0.000 . . . . . . A 75 THR C . 34773 1 610 . 1 . 1 48 48 THR CA C 13 61.013 0.010 . . . . . . A 75 THR CA . 34773 1 611 . 1 . 1 48 48 THR CB C 13 71.106 0.010 . . . . . . A 75 THR CB . 34773 1 612 . 1 . 1 48 48 THR CG2 C 13 21.568 0.000 . . . . . . A 75 THR CG2 . 34773 1 613 . 1 . 1 48 48 THR N N 15 121.612 0.000 . . . . . . A 75 THR N . 34773 1 614 . 1 . 1 49 49 ARG H H 1 8.583 0.000 . . . . . . A 76 ARG H . 34773 1 615 . 1 . 1 49 49 ARG HA H 1 4.770 0.010 . . . . . . A 76 ARG HA . 34773 1 616 . 1 . 1 49 49 ARG HB2 H 1 1.671 0.010 . . . . . . A 76 ARG HB2 . 34773 1 617 . 1 . 1 49 49 ARG HB3 H 1 1.832 0.000 . . . . . . A 76 ARG HB3 . 34773 1 618 . 1 . 1 49 49 ARG HG2 H 1 0.796 0.010 . . . . . . A 76 ARG HG2 . 34773 1 619 . 1 . 1 49 49 ARG HG3 H 1 1.100 0.010 . . . . . . A 76 ARG HG3 . 34773 1 620 . 1 . 1 49 49 ARG HD2 H 1 3.157 0.010 . . . . . . A 76 ARG HD2 . 34773 1 621 . 1 . 1 49 49 ARG HD3 H 1 3.840 0.010 . . . . . . A 76 ARG HD3 . 34773 1 622 . 1 . 1 49 49 ARG HE H 1 4.468 0.010 . . . . . . A 76 ARG HE . 34773 1 623 . 1 . 1 49 49 ARG C C 13 172.471 0.000 . . . . . . A 76 ARG C . 34773 1 624 . 1 . 1 49 49 ARG CA C 13 53.448 0.010 . . . . . . A 76 ARG CA . 34773 1 625 . 1 . 1 49 49 ARG CB C 13 31.529 0.010 . . . . . . A 76 ARG CB . 34773 1 626 . 1 . 1 49 49 ARG CG C 13 24.881 0.010 . . . . . . A 76 ARG CG . 34773 1 627 . 1 . 1 49 49 ARG CD C 13 43.466 0.000 . . . . . . A 76 ARG CD . 34773 1 628 . 1 . 1 49 49 ARG N N 15 125.121 0.000 . . . . . . A 76 ARG N . 34773 1 629 . 1 . 1 50 50 PRO HA H 1 4.258 0.000 . . . . . . A 77 PRO HA . 34773 1 630 . 1 . 1 50 50 PRO HB2 H 1 1.901 0.000 . . . . . . A 77 PRO HB2 . 34773 1 631 . 1 . 1 50 50 PRO HB3 H 1 2.260 0.000 . . . . . . A 77 PRO HB3 . 34773 1 632 . 1 . 1 50 50 PRO HG2 H 1 2.102 0.000 . . . . . . A 77 PRO HG2 . 34773 1 633 . 1 . 1 50 50 PRO HG3 H 1 2.135 0.000 . . . . . . A 77 PRO HG3 . 34773 1 634 . 1 . 1 50 50 PRO HD2 H 1 3.600 0.000 . . . . . . A 77 PRO HD2 . 34773 1 635 . 1 . 1 50 50 PRO HD3 H 1 3.625 0.000 . . . . . . A 77 PRO HD3 . 34773 1 636 . 1 . 1 50 50 PRO C C 13 176.262 0.010 . . . . . . A 77 PRO C . 34773 1 637 . 1 . 1 50 50 PRO CA C 13 63.937 0.000 . . . . . . A 77 PRO CA . 34773 1 638 . 1 . 1 50 50 PRO CB C 13 31.563 0.000 . . . . . . A 77 PRO CB . 34773 1 639 . 1 . 1 50 50 PRO CG C 13 27.600 0.000 . . . . . . A 77 PRO CG . 34773 1 640 . 1 . 1 50 50 PRO CD C 13 51.099 0.000 . . . . . . A 77 PRO CD . 34773 1 641 . 1 . 1 51 51 GLY H H 1 8.121 0.010 . . . . . . A 78 GLY H . 34773 1 642 . 1 . 1 51 51 GLY HA2 H 1 3.694 0.000 . . . . . . A 78 GLY HA2 . 34773 1 643 . 1 . 1 51 51 GLY HA3 H 1 4.275 0.010 . . . . . . A 78 GLY HA3 . 34773 1 644 . 1 . 1 51 51 GLY C C 13 174.672 0.000 . . . . . . A 78 GLY C . 34773 1 645 . 1 . 1 51 51 GLY CA C 13 45.901 0.000 . . . . . . A 78 GLY CA . 34773 1 646 . 1 . 1 51 51 GLY N N 15 121.530 0.010 . . . . . . A 78 GLY N . 34773 1 647 . 1 . 1 52 52 GLY H H 1 8.560 0.000 . . . . . . A 79 GLY H . 34773 1 648 . 1 . 1 52 52 GLY HA2 H 1 3.553 0.000 . . . . . . A 79 GLY HA2 . 34773 1 649 . 1 . 1 52 52 GLY HA3 H 1 4.000 0.000 . . . . . . A 79 GLY HA3 . 34773 1 650 . 1 . 1 52 52 GLY C C 13 174.145 0.000 . . . . . . A 79 GLY C . 34773 1 651 . 1 . 1 52 52 GLY CA C 13 45.846 0.000 . . . . . . A 79 GLY CA . 34773 1 652 . 1 . 1 52 52 GLY N N 15 108.801 0.000 . . . . . . A 79 GLY N . 34773 1 653 . 1 . 1 53 53 GLU H H 1 7.337 0.000 . . . . . . A 80 GLU H . 34773 1 654 . 1 . 1 53 53 GLU HA H 1 4.049 0.000 . . . . . . A 80 GLU HA . 34773 1 655 . 1 . 1 53 53 GLU HB2 H 1 1.805 0.000 . . . . . . A 80 GLU HB2 . 34773 1 656 . 1 . 1 53 53 GLU HB3 H 1 1.827 0.000 . . . . . . A 80 GLU HB3 . 34773 1 657 . 1 . 1 53 53 GLU HG2 H 1 2.009 0.010 . . . . . . A 80 GLU HG2 . 34773 1 658 . 1 . 1 53 53 GLU HG3 H 1 2.043 0.010 . . . . . . A 80 GLU HG3 . 34773 1 659 . 1 . 1 53 53 GLU C C 13 174.930 0.000 . . . . . . A 80 GLU C . 34773 1 660 . 1 . 1 53 53 GLU CA C 13 56.659 0.000 . . . . . . A 80 GLU CA . 34773 1 661 . 1 . 1 53 53 GLU CB C 13 29.867 0.000 . . . . . . A 80 GLU CB . 34773 1 662 . 1 . 1 53 53 GLU CG C 13 36.151 0.000 . . . . . . A 80 GLU CG . 34773 1 663 . 1 . 1 53 53 GLU N N 15 120.667 0.000 . . . . . . A 80 GLU N . 34773 1 664 . 1 . 1 54 54 GLN H H 1 8.487 0.000 . . . . . . A 81 GLN H . 34773 1 665 . 1 . 1 54 54 GLN HA H 1 4.239 0.000 . . . . . . A 81 GLN HA . 34773 1 666 . 1 . 1 54 54 GLN HB2 H 1 1.713 0.000 . . . . . . A 81 GLN HB2 . 34773 1 667 . 1 . 1 54 54 GLN HB3 H 1 1.839 0.000 . . . . . . A 81 GLN HB3 . 34773 1 668 . 1 . 1 54 54 GLN HG2 H 1 2.168 0.010 . . . . . . A 81 GLN HG2 . 34773 1 669 . 1 . 1 54 54 GLN HG3 H 1 2.175 0.010 . . . . . . A 81 GLN HG3 . 34773 1 670 . 1 . 1 54 54 GLN HE21 H 1 6.699 0.010 . . . . . . A 81 GLN HE21 . 34773 1 671 . 1 . 1 54 54 GLN HE22 H 1 7.284 0.010 . . . . . . A 81 GLN HE22 . 34773 1 672 . 1 . 1 54 54 GLN C C 13 177.241 0.000 . . . . . . A 81 GLN C . 34773 1 673 . 1 . 1 54 54 GLN CA C 13 56.675 0.000 . . . . . . A 81 GLN CA . 34773 1 674 . 1 . 1 54 54 GLN CB C 13 32.740 0.000 . . . . . . A 81 GLN CB . 34773 1 675 . 1 . 1 54 54 GLN CG C 13 36.579 0.000 . . . . . . A 81 GLN CG . 34773 1 676 . 1 . 1 54 54 GLN N N 15 125.196 0.000 . . . . . . A 81 GLN N . 34773 1 677 . 1 . 1 54 54 GLN NE2 N 15 109.301 0.010 . . . . . . A 81 GLN NE2 . 34773 1 678 . 1 . 1 55 55 GLY H H 1 9.347 0.000 . . . . . . A 82 GLY H . 34773 1 679 . 1 . 1 55 55 GLY HA2 H 1 3.909 0.010 . . . . . . A 82 GLY HA2 . 34773 1 680 . 1 . 1 55 55 GLY HA3 H 1 4.260 0.000 . . . . . . A 82 GLY HA3 . 34773 1 681 . 1 . 1 55 55 GLY C C 13 174.512 0.010 . . . . . . A 82 GLY C . 34773 1 682 . 1 . 1 55 55 GLY CA C 13 45.383 0.000 . . . . . . A 82 GLY CA . 34773 1 683 . 1 . 1 55 55 GLY N N 15 113.816 0.000 . . . . . . A 82 GLY N . 34773 1 684 . 1 . 1 56 56 LYS H H 1 8.774 0.000 . . . . . . A 83 LYS H . 34773 1 685 . 1 . 1 56 56 LYS HA H 1 4.597 0.000 . . . . . . A 83 LYS HA . 34773 1 686 . 1 . 1 56 56 LYS HB2 H 1 1.690 0.000 . . . . . . A 83 LYS HB2 . 34773 1 687 . 1 . 1 56 56 LYS HB3 H 1 2.005 0.000 . . . . . . A 83 LYS HB3 . 34773 1 688 . 1 . 1 56 56 LYS HG2 H 1 1.077 0.000 . . . . . . A 83 LYS HG2 . 34773 1 689 . 1 . 1 56 56 LYS HG3 H 1 1.089 0.010 . . . . . . A 83 LYS HG3 . 34773 1 690 . 1 . 1 56 56 LYS HD2 H 1 1.859 0.010 . . . . . . A 83 LYS HD2 . 34773 1 691 . 1 . 1 56 56 LYS HD3 H 1 2.408 0.010 . . . . . . A 83 LYS HD3 . 34773 1 692 . 1 . 1 56 56 LYS HE2 H 1 2.887 0.010 . . . . . . A 83 LYS HE2 . 34773 1 693 . 1 . 1 56 56 LYS HE3 H 1 3.157 0.010 . . . . . . A 83 LYS HE3 . 34773 1 694 . 1 . 1 56 56 LYS C C 13 175.586 0.000 . . . . . . A 83 LYS C . 34773 1 695 . 1 . 1 56 56 LYS CA C 13 54.322 0.010 . . . . . . A 83 LYS CA . 34773 1 696 . 1 . 1 56 56 LYS CB C 13 33.881 0.010 . . . . . . A 83 LYS CB . 34773 1 697 . 1 . 1 56 56 LYS CG C 13 24.895 0.000 . . . . . . A 83 LYS CG . 34773 1 698 . 1 . 1 56 56 LYS CD C 13 29.129 0.010 . . . . . . A 83 LYS CD . 34773 1 699 . 1 . 1 56 56 LYS CE C 13 38.880 0.010 . . . . . . A 83 LYS CE . 34773 1 700 . 1 . 1 56 56 LYS N N 15 118.168 0.010 . . . . . . A 83 LYS N . 34773 1 701 . 1 . 1 57 57 GLU H H 1 8.775 0.000 . . . . . . A 84 GLU H . 34773 1 702 . 1 . 1 57 57 GLU HA H 1 4.500 0.010 . . . . . . A 84 GLU HA . 34773 1 703 . 1 . 1 57 57 GLU HB2 H 1 1.385 0.000 . . . . . . A 84 GLU HB2 . 34773 1 704 . 1 . 1 57 57 GLU HB3 H 1 2.075 0.010 . . . . . . A 84 GLU HB3 . 34773 1 705 . 1 . 1 57 57 GLU HG2 H 1 2.177 0.000 . . . . . . A 84 GLU HG2 . 34773 1 706 . 1 . 1 57 57 GLU HG3 H 1 2.210 0.010 . . . . . . A 84 GLU HG3 . 34773 1 707 . 1 . 1 57 57 GLU C C 13 176.269 0.000 . . . . . . A 84 GLU C . 34773 1 708 . 1 . 1 57 57 GLU CA C 13 60.100 0.000 . . . . . . A 84 GLU CA . 34773 1 709 . 1 . 1 57 57 GLU CB C 13 29.393 0.000 . . . . . . A 84 GLU CB . 34773 1 710 . 1 . 1 57 57 GLU N N 15 118.232 0.000 . . . . . . A 84 GLU N . 34773 1 711 . 1 . 1 58 58 VAL H H 1 8.774 0.000 . . . . . . A 85 VAL H . 34773 1 712 . 1 . 1 58 58 VAL HA H 1 4.554 0.000 . . . . . . A 85 VAL HA . 34773 1 713 . 1 . 1 58 58 VAL HB H 1 1.930 0.000 . . . . . . A 85 VAL HB . 34773 1 714 . 1 . 1 58 58 VAL HG11 H 1 0.928 0.010 . . . . . . A 85 VAL HG11 . 34773 1 715 . 1 . 1 58 58 VAL HG12 H 1 0.928 0.010 . . . . . . A 85 VAL HG12 . 34773 1 716 . 1 . 1 58 58 VAL HG13 H 1 0.928 0.010 . . . . . . A 85 VAL HG13 . 34773 1 717 . 1 . 1 58 58 VAL HG21 H 1 0.929 0.010 . . . . . . A 85 VAL HG21 . 34773 1 718 . 1 . 1 58 58 VAL HG22 H 1 0.929 0.010 . . . . . . A 85 VAL HG22 . 34773 1 719 . 1 . 1 58 58 VAL HG23 H 1 0.929 0.010 . . . . . . A 85 VAL HG23 . 34773 1 720 . 1 . 1 58 58 VAL C C 13 174.403 0.000 . . . . . . A 85 VAL C . 34773 1 721 . 1 . 1 58 58 VAL CA C 13 60.923 0.000 . . . . . . A 85 VAL CA . 34773 1 722 . 1 . 1 58 58 VAL CB C 13 35.271 0.000 . . . . . . A 85 VAL CB . 34773 1 723 . 1 . 1 58 58 VAL CG1 C 13 21.337 0.010 . . . . . . A 85 VAL CG1 . 34773 1 724 . 1 . 1 58 58 VAL CG2 C 13 21.412 0.010 . . . . . . A 85 VAL CG2 . 34773 1 725 . 1 . 1 58 58 VAL N N 15 121.280 0.000 . . . . . . A 85 VAL N . 34773 1 726 . 1 . 1 59 59 ILE H H 1 8.715 0.000 . . . . . . A 86 ILE H . 34773 1 727 . 1 . 1 59 59 ILE HA H 1 4.681 0.000 . . . . . . A 86 ILE HA . 34773 1 728 . 1 . 1 59 59 ILE HB H 1 1.798 0.000 . . . . . . A 86 ILE HB . 34773 1 729 . 1 . 1 59 59 ILE HG12 H 1 0.965 0.010 . . . . . . A 86 ILE HG12 . 34773 1 730 . 1 . 1 59 59 ILE HG13 H 1 1.545 0.000 . . . . . . A 86 ILE HG13 . 34773 1 731 . 1 . 1 59 59 ILE HG21 H 1 0.750 0.000 . . . . . . A 86 ILE HG21 . 34773 1 732 . 1 . 1 59 59 ILE HG22 H 1 0.750 0.000 . . . . . . A 86 ILE HG22 . 34773 1 733 . 1 . 1 59 59 ILE HG23 H 1 0.750 0.000 . . . . . . A 86 ILE HG23 . 34773 1 734 . 1 . 1 59 59 ILE HD11 H 1 0.767 0.000 . . . . . . A 86 ILE HD11 . 34773 1 735 . 1 . 1 59 59 ILE HD12 H 1 0.767 0.000 . . . . . . A 86 ILE HD12 . 34773 1 736 . 1 . 1 59 59 ILE HD13 H 1 0.767 0.000 . . . . . . A 86 ILE HD13 . 34773 1 737 . 1 . 1 59 59 ILE C C 13 174.019 0.000 . . . . . . A 86 ILE C . 34773 1 738 . 1 . 1 59 59 ILE CA C 13 60.422 0.000 . . . . . . A 86 ILE CA . 34773 1 739 . 1 . 1 59 59 ILE CB C 13 41.297 0.000 . . . . . . A 86 ILE CB . 34773 1 740 . 1 . 1 59 59 ILE CG1 C 13 27.572 0.000 . . . . . . A 86 ILE CG1 . 34773 1 741 . 1 . 1 59 59 ILE CG2 C 13 17.312 0.000 . . . . . . A 86 ILE CG2 . 34773 1 742 . 1 . 1 59 59 ILE CD1 C 13 14.323 0.000 . . . . . . A 86 ILE CD1 . 34773 1 743 . 1 . 1 59 59 ILE N N 15 124.383 0.000 . . . . . . A 86 ILE N . 34773 1 744 . 1 . 1 60 60 ASP H H 1 9.134 0.000 . . . . . . A 87 ASP H . 34773 1 745 . 1 . 1 60 60 ASP HA H 1 5.971 0.000 . . . . . . A 87 ASP HA . 34773 1 746 . 1 . 1 60 60 ASP HB2 H 1 2.414 0.010 . . . . . . A 87 ASP HB2 . 34773 1 747 . 1 . 1 60 60 ASP HB3 H 1 2.622 0.000 . . . . . . A 87 ASP HB3 . 34773 1 748 . 1 . 1 60 60 ASP C C 13 174.668 0.000 . . . . . . A 87 ASP C . 34773 1 749 . 1 . 1 60 60 ASP CA C 13 53.653 0.000 . . . . . . A 87 ASP CA . 34773 1 750 . 1 . 1 60 60 ASP CB C 13 45.163 0.000 . . . . . . A 87 ASP CB . 34773 1 751 . 1 . 1 60 60 ASP N N 15 126.723 0.000 . . . . . . A 87 ASP N . 34773 1 752 . 1 . 1 61 61 GLY H H 1 9.463 0.000 . . . . . . A 88 GLY H . 34773 1 753 . 1 . 1 61 61 GLY HA2 H 1 2.924 0.000 . . . . . . A 88 GLY HA2 . 34773 1 754 . 1 . 1 61 61 GLY HA3 H 1 5.461 0.000 . . . . . . A 88 GLY HA3 . 34773 1 755 . 1 . 1 61 61 GLY C C 13 170.715 0.000 . . . . . . A 88 GLY C . 34773 1 756 . 1 . 1 61 61 GLY CA C 13 43.879 0.000 . . . . . . A 88 GLY CA . 34773 1 757 . 1 . 1 61 61 GLY N N 15 107.655 0.000 . . . . . . A 88 GLY N . 34773 1 758 . 1 . 1 62 62 TYR H H 1 9.115 0.000 . . . . . . A 89 TYR H . 34773 1 759 . 1 . 1 62 62 TYR HA H 1 5.532 0.000 . . . . . . A 89 TYR HA . 34773 1 760 . 1 . 1 62 62 TYR HB2 H 1 2.893 0.000 . . . . . . A 89 TYR HB2 . 34773 1 761 . 1 . 1 62 62 TYR HB3 H 1 3.322 0.000 . . . . . . A 89 TYR HB3 . 34773 1 762 . 1 . 1 62 62 TYR HD1 H 1 7.115 0.000 . . . . . . A 89 TYR HD1 . 34773 1 763 . 1 . 1 62 62 TYR HD2 H 1 7.115 0.000 . . . . . . A 89 TYR HD2 . 34773 1 764 . 1 . 1 62 62 TYR HE1 H 1 6.630 0.000 . . . . . . A 89 TYR HE1 . 34773 1 765 . 1 . 1 62 62 TYR HE2 H 1 6.630 0.000 . . . . . . A 89 TYR HE2 . 34773 1 766 . 1 . 1 62 62 TYR HH H 1 6.631 0.010 . . . . . . A 89 TYR HH . 34773 1 767 . 1 . 1 62 62 TYR C C 13 175.652 0.000 . . . . . . A 89 TYR C . 34773 1 768 . 1 . 1 62 62 TYR CA C 13 56.455 0.000 . . . . . . A 89 TYR CA . 34773 1 769 . 1 . 1 62 62 TYR CB C 13 41.213 0.000 . . . . . . A 89 TYR CB . 34773 1 770 . 1 . 1 62 62 TYR CD1 C 13 133.860 0.000 . . . . . . A 89 TYR CD1 . 34773 1 771 . 1 . 1 62 62 TYR CE1 C 13 120.212 0.010 . . . . . . A 89 TYR CE1 . 34773 1 772 . 1 . 1 62 62 TYR CE2 C 13 117.648 0.000 . . . . . . A 89 TYR CE2 . 34773 1 773 . 1 . 1 62 62 TYR N N 15 120.321 0.000 . . . . . . A 89 TYR N . 34773 1 774 . 1 . 1 63 63 GLY H H 1 8.914 0.000 . . . . . . A 90 GLY H . 34773 1 775 . 1 . 1 63 63 GLY HA2 H 1 3.856 0.000 . . . . . . A 90 GLY HA2 . 34773 1 776 . 1 . 1 63 63 GLY HA3 H 1 4.564 0.000 . . . . . . A 90 GLY HA3 . 34773 1 777 . 1 . 1 63 63 GLY C C 13 170.516 0.000 . . . . . . A 90 GLY C . 34773 1 778 . 1 . 1 63 63 GLY CA C 13 45.609 0.000 . . . . . . A 90 GLY CA . 34773 1 779 . 1 . 1 63 63 GLY N N 15 111.255 0.000 . . . . . . A 90 GLY N . 34773 1 780 . 1 . 1 64 64 LYS H H 1 8.693 0.000 . . . . . . A 91 LYS H . 34773 1 781 . 1 . 1 64 64 LYS HA H 1 4.940 0.000 . . . . . . A 91 LYS HA . 34773 1 782 . 1 . 1 64 64 LYS HB2 H 1 1.694 0.000 . . . . . . A 91 LYS HB2 . 34773 1 783 . 1 . 1 64 64 LYS HB3 H 1 1.862 0.000 . . . . . . A 91 LYS HB3 . 34773 1 784 . 1 . 1 64 64 LYS HG2 H 1 1.386 0.000 . . . . . . A 91 LYS HG2 . 34773 1 785 . 1 . 1 64 64 LYS HG3 H 1 1.411 0.000 . . . . . . A 91 LYS HG3 . 34773 1 786 . 1 . 1 64 64 LYS HD2 H 1 1.643 0.010 . . . . . . A 91 LYS HD2 . 34773 1 787 . 1 . 1 64 64 LYS HD3 H 1 1.656 0.010 . . . . . . A 91 LYS HD3 . 34773 1 788 . 1 . 1 64 64 LYS HE2 H 1 2.942 0.010 . . . . . . A 91 LYS HE2 . 34773 1 789 . 1 . 1 64 64 LYS HE3 H 1 2.990 0.010 . . . . . . A 91 LYS HE3 . 34773 1 790 . 1 . 1 64 64 LYS C C 13 173.817 0.000 . . . . . . A 91 LYS C . 34773 1 791 . 1 . 1 64 64 LYS CA C 13 53.319 0.000 . . . . . . A 91 LYS CA . 34773 1 792 . 1 . 1 64 64 LYS CB C 13 32.960 0.000 . . . . . . A 91 LYS CB . 34773 1 793 . 1 . 1 64 64 LYS CG C 13 24.647 0.000 . . . . . . A 91 LYS CG . 34773 1 794 . 1 . 1 64 64 LYS CD C 13 29.139 0.000 . . . . . . A 91 LYS CD . 34773 1 795 . 1 . 1 64 64 LYS CE C 13 42.097 0.010 . . . . . . A 91 LYS CE . 34773 1 796 . 1 . 1 64 64 LYS N N 15 118.764 0.000 . . . . . . A 91 LYS N . 34773 1 797 . 1 . 1 65 65 PRO HA H 1 4.415 0.000 . . . . . . A 92 PRO HA . 34773 1 798 . 1 . 1 65 65 PRO HB2 H 1 2.296 0.010 . . . . . . A 92 PRO HB2 . 34773 1 799 . 1 . 1 65 65 PRO HB3 H 1 2.430 0.000 . . . . . . A 92 PRO HB3 . 34773 1 800 . 1 . 1 65 65 PRO HG2 H 1 1.465 0.010 . . . . . . A 92 PRO HG2 . 34773 1 801 . 1 . 1 65 65 PRO HG3 H 1 1.480 0.000 . . . . . . A 92 PRO HG3 . 34773 1 802 . 1 . 1 65 65 PRO HD2 H 1 3.349 0.000 . . . . . . A 92 PRO HD2 . 34773 1 803 . 1 . 1 65 65 PRO HD3 H 1 3.400 0.000 . . . . . . A 92 PRO HD3 . 34773 1 804 . 1 . 1 65 65 PRO C C 13 178.377 0.000 . . . . . . A 92 PRO C . 34773 1 805 . 1 . 1 65 65 PRO CA C 13 62.977 0.000 . . . . . . A 92 PRO CA . 34773 1 806 . 1 . 1 65 65 PRO CB C 13 33.367 0.000 . . . . . . A 92 PRO CB . 34773 1 807 . 1 . 1 65 65 PRO CG C 13 23.130 0.000 . . . . . . A 92 PRO CG . 34773 1 808 . 1 . 1 65 65 PRO CD C 13 50.258 0.000 . . . . . . A 92 PRO CD . 34773 1 809 . 1 . 1 66 66 ALA H H 1 8.509 0.000 . . . . . . A 93 ALA H . 34773 1 810 . 1 . 1 66 66 ALA HA H 1 4.836 0.000 . . . . . . A 93 ALA HA . 34773 1 811 . 1 . 1 66 66 ALA HB1 H 1 1.260 0.000 . . . . . . A 93 ALA HB1 . 34773 1 812 . 1 . 1 66 66 ALA HB2 H 1 1.260 0.000 . . . . . . A 93 ALA HB2 . 34773 1 813 . 1 . 1 66 66 ALA HB3 H 1 1.260 0.000 . . . . . . A 93 ALA HB3 . 34773 1 814 . 1 . 1 66 66 ALA C C 13 177.353 0.000 . . . . . . A 93 ALA C . 34773 1 815 . 1 . 1 66 66 ALA CA C 13 52.139 0.000 . . . . . . A 93 ALA CA . 34773 1 816 . 1 . 1 66 66 ALA CB C 13 18.699 0.000 . . . . . . A 93 ALA CB . 34773 1 817 . 1 . 1 66 66 ALA N N 15 119.900 0.000 . . . . . . A 93 ALA N . 34773 1 818 . 1 . 1 67 67 THR H H 1 9.104 0.000 . . . . . . A 94 THR H . 34773 1 819 . 1 . 1 67 67 THR HA H 1 5.301 0.000 . . . . . . A 94 THR HA . 34773 1 820 . 1 . 1 67 67 THR HB H 1 4.483 0.000 . . . . . . A 94 THR HB . 34773 1 821 . 1 . 1 67 67 THR HG1 H 1 2.935 0.000 . . . . . . A 94 THR HG1 . 34773 1 822 . 1 . 1 67 67 THR HG21 H 1 1.110 0.000 . . . . . . A 94 THR HG21 . 34773 1 823 . 1 . 1 67 67 THR HG22 H 1 1.110 0.000 . . . . . . A 94 THR HG22 . 34773 1 824 . 1 . 1 67 67 THR HG23 H 1 1.110 0.000 . . . . . . A 94 THR HG23 . 34773 1 825 . 1 . 1 67 67 THR C C 13 172.385 0.000 . . . . . . A 94 THR C . 34773 1 826 . 1 . 1 67 67 THR CA C 13 60.631 0.000 . . . . . . A 94 THR CA . 34773 1 827 . 1 . 1 67 67 THR CB C 13 71.969 0.000 . . . . . . A 94 THR CB . 34773 1 828 . 1 . 1 67 67 THR CG2 C 13 21.583 0.000 . . . . . . A 94 THR CG2 . 34773 1 829 . 1 . 1 67 67 THR N N 15 109.343 0.000 . . . . . . A 94 THR N . 34773 1 830 . 1 . 1 68 68 PHE H H 1 8.775 0.000 . . . . . . A 95 PHE H . 34773 1 831 . 1 . 1 68 68 PHE HA H 1 5.068 0.000 . . . . . . A 95 PHE HA . 34773 1 832 . 1 . 1 68 68 PHE HB2 H 1 2.368 0.000 . . . . . . A 95 PHE HB2 . 34773 1 833 . 1 . 1 68 68 PHE HB3 H 1 3.025 0.000 . . . . . . A 95 PHE HB3 . 34773 1 834 . 1 . 1 68 68 PHE HD1 H 1 6.779 0.000 . . . . . . A 95 PHE HD1 . 34773 1 835 . 1 . 1 68 68 PHE HD2 H 1 6.779 0.000 . . . . . . A 95 PHE HD2 . 34773 1 836 . 1 . 1 68 68 PHE HE1 H 1 6.718 0.010 . . . . . . A 95 PHE HE1 . 34773 1 837 . 1 . 1 68 68 PHE HE2 H 1 6.718 0.010 . . . . . . A 95 PHE HE2 . 34773 1 838 . 1 . 1 68 68 PHE HZ H 1 5.394 0.010 . . . . . . A 95 PHE HZ . 34773 1 839 . 1 . 1 68 68 PHE C C 13 172.624 0.000 . . . . . . A 95 PHE C . 34773 1 840 . 1 . 1 68 68 PHE CA C 13 56.575 0.000 . . . . . . A 95 PHE CA . 34773 1 841 . 1 . 1 68 68 PHE CB C 13 43.679 0.000 . . . . . . A 95 PHE CB . 34773 1 842 . 1 . 1 68 68 PHE CD1 C 13 131.122 0.010 . . . . . . A 95 PHE CD1 . 34773 1 843 . 1 . 1 68 68 PHE CD2 C 13 131.061 0.000 . . . . . . A 95 PHE CD2 . 34773 1 844 . 1 . 1 68 68 PHE CE1 C 13 131.677 0.010 . . . . . . A 95 PHE CE1 . 34773 1 845 . 1 . 1 68 68 PHE CE2 C 13 131.052 0.010 . . . . . . A 95 PHE CE2 . 34773 1 846 . 1 . 1 68 68 PHE CZ C 13 131.084 0.000 . . . . . . A 95 PHE CZ . 34773 1 847 . 1 . 1 68 68 PHE N N 15 121.706 0.000 . . . . . . A 95 PHE N . 34773 1 848 . 1 . 1 69 69 TYR H H 1 8.243 0.000 . . . . . . A 96 TYR H . 34773 1 849 . 1 . 1 69 69 TYR HA H 1 5.029 0.000 . . . . . . A 96 TYR HA . 34773 1 850 . 1 . 1 69 69 TYR HB2 H 1 2.892 0.000 . . . . . . A 96 TYR HB2 . 34773 1 851 . 1 . 1 69 69 TYR HB3 H 1 3.119 0.010 . . . . . . A 96 TYR HB3 . 34773 1 852 . 1 . 1 69 69 TYR HD1 H 1 6.960 0.000 . . . . . . A 96 TYR HD1 . 34773 1 853 . 1 . 1 69 69 TYR HD2 H 1 6.960 0.000 . . . . . . A 96 TYR HD2 . 34773 1 854 . 1 . 1 69 69 TYR HE1 H 1 6.659 0.010 . . . . . . A 96 TYR HE1 . 34773 1 855 . 1 . 1 69 69 TYR HE2 H 1 6.659 0.010 . . . . . . A 96 TYR HE2 . 34773 1 856 . 1 . 1 69 69 TYR HH H 1 6.546 0.010 . . . . . . A 96 TYR HH . 34773 1 857 . 1 . 1 69 69 TYR C C 13 172.600 0.000 . . . . . . A 96 TYR C . 34773 1 858 . 1 . 1 69 69 TYR CA C 13 56.702 0.000 . . . . . . A 96 TYR CA . 34773 1 859 . 1 . 1 69 69 TYR CB C 13 43.153 0.010 . . . . . . A 96 TYR CB . 34773 1 860 . 1 . 1 69 69 TYR CD1 C 13 133.162 0.010 . . . . . . A 96 TYR CD1 . 34773 1 861 . 1 . 1 69 69 TYR CE1 C 13 117.914 0.000 . . . . . . A 96 TYR CE1 . 34773 1 862 . 1 . 1 69 69 TYR CE2 C 13 118.003 0.010 . . . . . . A 96 TYR CE2 . 34773 1 863 . 1 . 1 69 69 TYR N N 15 129.606 0.000 . . . . . . A 96 TYR N . 34773 1 864 . 1 . 1 70 70 GLN H H 1 8.403 0.010 . . . . . . A 97 GLN H . 34773 1 865 . 1 . 1 70 70 GLN HA H 1 4.766 0.000 . . . . . . A 97 GLN HA . 34773 1 866 . 1 . 1 70 70 GLN HB2 H 1 1.560 0.010 . . . . . . A 97 GLN HB2 . 34773 1 867 . 1 . 1 70 70 GLN HB3 H 1 2.110 0.010 . . . . . . A 97 GLN HB3 . 34773 1 868 . 1 . 1 70 70 GLN HG2 H 1 2.119 0.010 . . . . . . A 97 GLN HG2 . 34773 1 869 . 1 . 1 70 70 GLN HG3 H 1 2.434 0.010 . . . . . . A 97 GLN HG3 . 34773 1 870 . 1 . 1 70 70 GLN HE21 H 1 7.265 0.010 . . . . . . A 97 GLN HE21 . 34773 1 871 . 1 . 1 70 70 GLN HE22 H 1 8.430 0.010 . . . . . . A 97 GLN HE22 . 34773 1 872 . 1 . 1 70 70 GLN C C 13 175.477 0.000 . . . . . . A 97 GLN C . 34773 1 873 . 1 . 1 70 70 GLN CA C 13 54.470 0.010 . . . . . . A 97 GLN CA . 34773 1 874 . 1 . 1 70 70 GLN CB C 13 32.714 0.010 . . . . . . A 97 GLN CB . 34773 1 875 . 1 . 1 70 70 GLN CG C 13 35.078 0.010 . . . . . . A 97 GLN CG . 34773 1 876 . 1 . 1 70 70 GLN N N 15 125.781 0.000 . . . . . . A 97 GLN N . 34773 1 877 . 1 . 1 70 70 GLN NE2 N 15 109.398 0.010 . . . . . . A 97 GLN NE2 . 34773 1 878 . 1 . 1 71 71 MET H H 1 7.811 0.000 . . . . . . A 98 MET H . 34773 1 879 . 1 . 1 71 71 MET HA H 1 4.582 0.000 . . . . . . A 98 MET HA . 34773 1 880 . 1 . 1 71 71 MET HB2 H 1 2.622 0.010 . . . . . . A 98 MET HB2 . 34773 1 881 . 1 . 1 71 71 MET HB3 H 1 2.624 0.000 . . . . . . A 98 MET HB3 . 34773 1 882 . 1 . 1 71 71 MET HG2 H 1 2.013 0.010 . . . . . . A 98 MET HG2 . 34773 1 883 . 1 . 1 71 71 MET HG3 H 1 2.063 0.010 . . . . . . A 98 MET HG3 . 34773 1 884 . 1 . 1 71 71 MET HE1 H 1 2.010 0.000 . . . . . . A 98 MET HE1 . 34773 1 885 . 1 . 1 71 71 MET HE2 H 1 2.010 0.000 . . . . . . A 98 MET HE2 . 34773 1 886 . 1 . 1 71 71 MET HE3 H 1 2.010 0.000 . . . . . . A 98 MET HE3 . 34773 1 887 . 1 . 1 71 71 MET C C 13 173.897 0.010 . . . . . . A 98 MET C . 34773 1 888 . 1 . 1 71 71 MET CA C 13 54.378 0.000 . . . . . . A 98 MET CA . 34773 1 889 . 1 . 1 71 71 MET CB C 13 31.901 0.000 . . . . . . A 98 MET CB . 34773 1 890 . 1 . 1 71 71 MET CG C 13 33.884 0.000 . . . . . . A 98 MET CG . 34773 1 891 . 1 . 1 71 71 MET CE C 13 16.750 0.000 . . . . . . A 98 MET CE . 34773 1 892 . 1 . 1 71 71 MET N N 15 125.435 0.000 . . . . . . A 98 MET N . 34773 1 893 . 1 . 1 72 72 GLN H H 1 7.816 0.000 . . . . . . A 99 GLN H . 34773 1 894 . 1 . 1 72 72 GLN HA H 1 4.406 0.000 . . . . . . A 99 GLN HA . 34773 1 895 . 1 . 1 72 72 GLN HB2 H 1 2.176 0.010 . . . . . . A 99 GLN HB2 . 34773 1 896 . 1 . 1 72 72 GLN HB3 H 1 2.179 0.010 . . . . . . A 99 GLN HB3 . 34773 1 897 . 1 . 1 72 72 GLN HG2 H 1 2.095 0.010 . . . . . . A 99 GLN HG2 . 34773 1 898 . 1 . 1 72 72 GLN HG3 H 1 2.457 0.000 . . . . . . A 99 GLN HG3 . 34773 1 899 . 1 . 1 72 72 GLN HE21 H 1 6.913 0.010 . . . . . . A 99 GLN HE21 . 34773 1 900 . 1 . 1 72 72 GLN HE22 H 1 7.114 0.010 . . . . . . A 99 GLN HE22 . 34773 1 901 . 1 . 1 72 72 GLN C C 13 176.982 0.000 . . . . . . A 99 GLN C . 34773 1 902 . 1 . 1 72 72 GLN CA C 13 55.635 0.000 . . . . . . A 99 GLN CA . 34773 1 903 . 1 . 1 72 72 GLN CB C 13 31.005 0.000 . . . . . . A 99 GLN CB . 34773 1 904 . 1 . 1 72 72 GLN CG C 13 35.156 0.000 . . . . . . A 99 GLN CG . 34773 1 905 . 1 . 1 72 72 GLN N N 15 124.605 0.000 . . . . . . A 99 GLN N . 34773 1 906 . 1 . 1 72 72 GLN NE2 N 15 110.954 0.010 . . . . . . A 99 GLN NE2 . 34773 1 907 . 1 . 1 73 73 ASP H H 1 8.894 0.000 . . . . . . A 100 ASP H . 34773 1 908 . 1 . 1 73 73 ASP HA H 1 4.296 0.000 . . . . . . A 100 ASP HA . 34773 1 909 . 1 . 1 73 73 ASP HB2 H 1 2.635 0.000 . . . . . . A 100 ASP HB2 . 34773 1 910 . 1 . 1 73 73 ASP HB3 H 1 2.667 0.010 . . . . . . A 100 ASP HB3 . 34773 1 911 . 1 . 1 73 73 ASP C C 13 176.326 0.000 . . . . . . A 100 ASP C . 34773 1 912 . 1 . 1 73 73 ASP CA C 13 56.394 0.000 . . . . . . A 100 ASP CA . 34773 1 913 . 1 . 1 73 73 ASP CB C 13 40.295 0.000 . . . . . . A 100 ASP CB . 34773 1 914 . 1 . 1 73 73 ASP N N 15 121.710 0.000 . . . . . . A 100 ASP N . 34773 1 915 . 1 . 1 74 74 ASN H H 1 7.854 0.000 . . . . . . A 101 ASN H . 34773 1 916 . 1 . 1 74 74 ASN HA H 1 4.504 0.000 . . . . . . A 101 ASN HA . 34773 1 917 . 1 . 1 74 74 ASN HB2 H 1 2.781 0.010 . . . . . . A 101 ASN HB2 . 34773 1 918 . 1 . 1 74 74 ASN HB3 H 1 3.076 0.000 . . . . . . A 101 ASN HB3 . 34773 1 919 . 1 . 1 74 74 ASN HD21 H 1 6.582 0.000 . . . . . . A 101 ASN HD21 . 34773 1 920 . 1 . 1 74 74 ASN HD22 H 1 7.449 0.000 . . . . . . A 101 ASN HD22 . 34773 1 921 . 1 . 1 74 74 ASN C C 13 176.272 0.000 . . . . . . A 101 ASN C . 34773 1 922 . 1 . 1 74 74 ASN CA C 13 52.781 0.000 . . . . . . A 101 ASN CA . 34773 1 923 . 1 . 1 74 74 ASN CB C 13 37.461 0.000 . . . . . . A 101 ASN CB . 34773 1 924 . 1 . 1 74 74 ASN N N 15 115.099 0.000 . . . . . . A 101 ASN N . 34773 1 925 . 1 . 1 74 74 ASN ND2 N 15 108.997 0.000 . . . . . . A 101 ASN ND2 . 34773 1 926 . 1 . 1 75 75 GLY H H 1 8.083 0.000 . . . . . . A 102 GLY H . 34773 1 927 . 1 . 1 75 75 GLY HA2 H 1 3.909 0.000 . . . . . . A 102 GLY HA2 . 34773 1 928 . 1 . 1 75 75 GLY HA3 H 1 4.028 0.010 . . . . . . A 102 GLY HA3 . 34773 1 929 . 1 . 1 75 75 GLY C C 13 173.777 0.000 . . . . . . A 102 GLY C . 34773 1 930 . 1 . 1 75 75 GLY CA C 13 45.664 0.000 . . . . . . A 102 GLY CA . 34773 1 931 . 1 . 1 75 75 GLY N N 15 107.058 0.000 . . . . . . A 102 GLY N . 34773 1 932 . 1 . 1 76 76 LYS H H 1 7.658 0.000 . . . . . . A 103 LYS H . 34773 1 933 . 1 . 1 76 76 LYS HA H 1 4.758 0.000 . . . . . . A 103 LYS HA . 34773 1 934 . 1 . 1 76 76 LYS HB2 H 1 1.737 0.000 . . . . . . A 103 LYS HB2 . 34773 1 935 . 1 . 1 76 76 LYS HB3 H 1 1.736 0.010 . . . . . . A 103 LYS HB3 . 34773 1 936 . 1 . 1 76 76 LYS HG2 H 1 1.279 0.010 . . . . . . A 103 LYS HG2 . 34773 1 937 . 1 . 1 76 76 LYS HG3 H 1 1.280 0.000 . . . . . . A 103 LYS HG3 . 34773 1 938 . 1 . 1 76 76 LYS HD2 H 1 1.410 0.010 . . . . . . A 103 LYS HD2 . 34773 1 939 . 1 . 1 76 76 LYS HD3 H 1 1.614 0.010 . . . . . . A 103 LYS HD3 . 34773 1 940 . 1 . 1 76 76 LYS HE2 H 1 2.942 0.010 . . . . . . A 103 LYS HE2 . 34773 1 941 . 1 . 1 76 76 LYS HE3 H 1 2.947 0.010 . . . . . . A 103 LYS HE3 . 34773 1 942 . 1 . 1 76 76 LYS C C 13 177.715 0.000 . . . . . . A 103 LYS C . 34773 1 943 . 1 . 1 76 76 LYS CA C 13 52.842 0.000 . . . . . . A 103 LYS CA . 34773 1 944 . 1 . 1 76 76 LYS CB C 13 32.725 0.000 . . . . . . A 103 LYS CB . 34773 1 945 . 1 . 1 76 76 LYS CG C 13 24.792 0.000 . . . . . . A 103 LYS CG . 34773 1 946 . 1 . 1 76 76 LYS CD C 13 29.124 0.000 . . . . . . A 103 LYS CD . 34773 1 947 . 1 . 1 76 76 LYS CE C 13 42.054 0.000 . . . . . . A 103 LYS CE . 34773 1 948 . 1 . 1 76 76 LYS N N 15 120.536 0.000 . . . . . . A 103 LYS N . 34773 1 949 . 1 . 1 77 77 PRO HA H 1 4.930 0.000 . . . . . . A 104 PRO HA . 34773 1 950 . 1 . 1 77 77 PRO HB2 H 1 1.560 0.000 . . . . . . A 104 PRO HB2 . 34773 1 951 . 1 . 1 77 77 PRO HB3 H 1 1.576 0.010 . . . . . . A 104 PRO HB3 . 34773 1 952 . 1 . 1 77 77 PRO HG2 H 1 2.023 0.000 . . . . . . A 104 PRO HG2 . 34773 1 953 . 1 . 1 77 77 PRO HG3 H 1 2.066 0.000 . . . . . . A 104 PRO HG3 . 34773 1 954 . 1 . 1 77 77 PRO HD2 H 1 3.710 0.000 . . . . . . A 104 PRO HD2 . 34773 1 955 . 1 . 1 77 77 PRO HD3 H 1 3.745 0.000 . . . . . . A 104 PRO HD3 . 34773 1 956 . 1 . 1 77 77 PRO C C 13 177.171 0.010 . . . . . . A 104 PRO C . 34773 1 957 . 1 . 1 77 77 PRO CA C 13 62.515 0.000 . . . . . . A 104 PRO CA . 34773 1 958 . 1 . 1 77 77 PRO CB C 13 32.652 0.000 . . . . . . A 104 PRO CB . 34773 1 959 . 1 . 1 77 77 PRO CG C 13 26.912 0.000 . . . . . . A 104 PRO CG . 34773 1 960 . 1 . 1 77 77 PRO CD C 13 50.566 0.000 . . . . . . A 104 PRO CD . 34773 1 961 . 1 . 1 78 78 VAL H H 1 8.544 0.000 . . . . . . A 105 VAL H . 34773 1 962 . 1 . 1 78 78 VAL HA H 1 4.554 0.000 . . . . . . A 105 VAL HA . 34773 1 963 . 1 . 1 78 78 VAL HB H 1 1.871 0.010 . . . . . . A 105 VAL HB . 34773 1 964 . 1 . 1 78 78 VAL HG11 H 1 0.571 0.000 . . . . . . A 105 VAL HG11 . 34773 1 965 . 1 . 1 78 78 VAL HG12 H 1 0.571 0.000 . . . . . . A 105 VAL HG12 . 34773 1 966 . 1 . 1 78 78 VAL HG13 H 1 0.571 0.000 . . . . . . A 105 VAL HG13 . 34773 1 967 . 1 . 1 78 78 VAL HG21 H 1 0.848 0.010 . . . . . . A 105 VAL HG21 . 34773 1 968 . 1 . 1 78 78 VAL HG22 H 1 0.848 0.010 . . . . . . A 105 VAL HG22 . 34773 1 969 . 1 . 1 78 78 VAL HG23 H 1 0.848 0.010 . . . . . . A 105 VAL HG23 . 34773 1 970 . 1 . 1 78 78 VAL C C 13 175.806 0.000 . . . . . . A 105 VAL C . 34773 1 971 . 1 . 1 78 78 VAL CA C 13 61.264 0.000 . . . . . . A 105 VAL CA . 34773 1 972 . 1 . 1 78 78 VAL CB C 13 34.355 0.000 . . . . . . A 105 VAL CB . 34773 1 973 . 1 . 1 78 78 VAL CG1 C 13 20.881 0.010 . . . . . . A 105 VAL CG1 . 34773 1 974 . 1 . 1 78 78 VAL CG2 C 13 21.511 0.000 . . . . . . A 105 VAL CG2 . 34773 1 975 . 1 . 1 78 78 VAL N N 15 122.489 0.000 . . . . . . A 105 VAL N . 34773 1 976 . 1 . 1 79 79 GLU H H 1 8.249 0.000 . . . . . . A 106 GLU H . 34773 1 977 . 1 . 1 79 79 GLU HA H 1 5.409 0.000 . . . . . . A 106 GLU HA . 34773 1 978 . 1 . 1 79 79 GLU HB2 H 1 2.032 0.000 . . . . . . A 106 GLU HB2 . 34773 1 979 . 1 . 1 79 79 GLU HB3 H 1 2.156 0.000 . . . . . . A 106 GLU HB3 . 34773 1 980 . 1 . 1 79 79 GLU HG2 H 1 2.139 0.000 . . . . . . A 106 GLU HG2 . 34773 1 981 . 1 . 1 79 79 GLU HG3 H 1 2.265 0.010 . . . . . . A 106 GLU HG3 . 34773 1 982 . 1 . 1 79 79 GLU C C 13 174.927 0.000 . . . . . . A 106 GLU C . 34773 1 983 . 1 . 1 79 79 GLU CA C 13 54.168 0.000 . . . . . . A 106 GLU CA . 34773 1 984 . 1 . 1 79 79 GLU CB C 13 34.489 0.000 . . . . . . A 106 GLU CB . 34773 1 985 . 1 . 1 79 79 GLU CG C 13 37.046 0.000 . . . . . . A 106 GLU CG . 34773 1 986 . 1 . 1 79 79 GLU N N 15 122.604 0.000 . . . . . . A 106 GLU N . 34773 1 987 . 1 . 1 80 80 GLY H H 1 9.184 0.000 . . . . . . A 107 GLY H . 34773 1 988 . 1 . 1 80 80 GLY HA2 H 1 4.149 0.000 . . . . . . A 107 GLY HA2 . 34773 1 989 . 1 . 1 80 80 GLY HA3 H 1 4.770 0.000 . . . . . . A 107 GLY HA3 . 34773 1 990 . 1 . 1 80 80 GLY C C 13 172.147 0.000 . . . . . . A 107 GLY C . 34773 1 991 . 1 . 1 80 80 GLY CA C 13 46.125 0.000 . . . . . . A 107 GLY CA . 34773 1 992 . 1 . 1 80 80 GLY N N 15 108.906 0.000 . . . . . . A 107 GLY N . 34773 1 993 . 1 . 1 81 81 HIS H H 1 9.040 0.000 . . . . . . A 108 HIS H . 34773 1 994 . 1 . 1 81 81 HIS HA H 1 5.490 0.000 . . . . . . A 108 HIS HA . 34773 1 995 . 1 . 1 81 81 HIS HB2 H 1 3.113 0.010 . . . . . . A 108 HIS HB2 . 34773 1 996 . 1 . 1 81 81 HIS HB3 H 1 3.338 0.000 . . . . . . A 108 HIS HB3 . 34773 1 997 . 1 . 1 81 81 HIS HD1 H 1 1.790 0.010 . . . . . . A 108 HIS HD1 . 34773 1 998 . 1 . 1 81 81 HIS HD2 H 1 7.116 0.010 . . . . . . A 108 HIS HD2 . 34773 1 999 . 1 . 1 81 81 HIS HE1 H 1 7.636 0.010 . . . . . . A 108 HIS HE1 . 34773 1 1000 . 1 . 1 81 81 HIS C C 13 172.091 0.000 . . . . . . A 108 HIS C . 34773 1 1001 . 1 . 1 81 81 HIS CA C 13 55.105 0.000 . . . . . . A 108 HIS CA . 34773 1 1002 . 1 . 1 81 81 HIS CB C 13 32.420 0.000 . . . . . . A 108 HIS CB . 34773 1 1003 . 1 . 1 81 81 HIS CD2 C 13 120.312 0.010 . . . . . . A 108 HIS CD2 . 34773 1 1004 . 1 . 1 81 81 HIS CE1 C 13 137.779 0.010 . . . . . . A 108 HIS CE1 . 34773 1 1005 . 1 . 1 81 81 HIS N N 15 115.847 0.000 . . . . . . A 108 HIS N . 34773 1 1006 . 1 . 1 81 81 HIS ND1 N 15 122.681 0.010 . . . . . . A 108 HIS ND1 . 34773 1 1007 . 1 . 1 82 82 ALA H H 1 8.719 0.000 . . . . . . A 109 ALA H . 34773 1 1008 . 1 . 1 82 82 ALA HA H 1 4.703 0.000 . . . . . . A 109 ALA HA . 34773 1 1009 . 1 . 1 82 82 ALA HB1 H 1 1.475 0.000 . . . . . . A 109 ALA HB1 . 34773 1 1010 . 1 . 1 82 82 ALA HB2 H 1 1.475 0.000 . . . . . . A 109 ALA HB2 . 34773 1 1011 . 1 . 1 82 82 ALA HB3 H 1 1.475 0.000 . . . . . . A 109 ALA HB3 . 34773 1 1012 . 1 . 1 82 82 ALA C C 13 175.892 0.000 . . . . . . A 109 ALA C . 34773 1 1013 . 1 . 1 82 82 ALA CA C 13 52.295 0.000 . . . . . . A 109 ALA CA . 34773 1 1014 . 1 . 1 82 82 ALA CB C 13 23.153 0.000 . . . . . . A 109 ALA CB . 34773 1 1015 . 1 . 1 82 82 ALA N N 15 118.239 0.000 . . . . . . A 109 ALA N . 34773 1 1016 . 1 . 1 83 83 SER H H 1 9.193 0.000 . . . . . . A 110 SER H . 34773 1 1017 . 1 . 1 83 83 SER HA H 1 4.936 0.000 . . . . . . A 110 SER HA . 34773 1 1018 . 1 . 1 83 83 SER HB2 H 1 4.272 0.010 . . . . . . A 110 SER HB2 . 34773 1 1019 . 1 . 1 83 83 SER HB3 H 1 4.323 0.000 . . . . . . A 110 SER HB3 . 34773 1 1020 . 1 . 1 83 83 SER HG H 1 3.660 0.000 . . . . . . A 110 SER HG . 34773 1 1021 . 1 . 1 83 83 SER C C 13 174.191 0.000 . . . . . . A 110 SER C . 34773 1 1022 . 1 . 1 83 83 SER CA C 13 61.890 0.000 . . . . . . A 110 SER CA . 34773 1 1023 . 1 . 1 83 83 SER CB C 13 63.480 0.000 . . . . . . A 110 SER CB . 34773 1 1024 . 1 . 1 83 83 SER N N 15 117.146 0.000 . . . . . . A 110 SER N . 34773 1 1025 . 1 . 1 84 84 GLN H H 1 8.651 0.000 . . . . . . A 111 GLN H . 34773 1 1026 . 1 . 1 84 84 GLN HA H 1 5.326 0.000 . . . . . . A 111 GLN HA . 34773 1 1027 . 1 . 1 84 84 GLN HB2 H 1 1.856 0.000 . . . . . . A 111 GLN HB2 . 34773 1 1028 . 1 . 1 84 84 GLN HB3 H 1 2.011 0.000 . . . . . . A 111 GLN HB3 . 34773 1 1029 . 1 . 1 84 84 GLN HG2 H 1 2.018 0.000 . . . . . . A 111 GLN HG2 . 34773 1 1030 . 1 . 1 84 84 GLN HG3 H 1 2.259 0.010 . . . . . . A 111 GLN HG3 . 34773 1 1031 . 1 . 1 84 84 GLN HE21 H 1 6.733 0.000 . . . . . . A 111 GLN HE21 . 34773 1 1032 . 1 . 1 84 84 GLN HE22 H 1 7.379 0.000 . . . . . . A 111 GLN HE22 . 34773 1 1033 . 1 . 1 84 84 GLN C C 13 174.176 0.000 . . . . . . A 111 GLN C . 34773 1 1034 . 1 . 1 84 84 GLN CA C 13 54.174 0.000 . . . . . . A 111 GLN CA . 34773 1 1035 . 1 . 1 84 84 GLN CB C 13 31.822 0.000 . . . . . . A 111 GLN CB . 34773 1 1036 . 1 . 1 84 84 GLN CG C 13 33.978 0.000 . . . . . . A 111 GLN CG . 34773 1 1037 . 1 . 1 84 84 GLN N N 15 118.410 0.000 . . . . . . A 111 GLN N . 34773 1 1038 . 1 . 1 84 84 GLN NE2 N 15 111.668 0.000 . . . . . . A 111 GLN NE2 . 34773 1 1039 . 1 . 1 85 85 MET H H 1 8.993 0.000 . . . . . . A 112 MET H . 34773 1 1040 . 1 . 1 85 85 MET HA H 1 5.231 0.000 . . . . . . A 112 MET HA . 34773 1 1041 . 1 . 1 85 85 MET HB2 H 1 1.595 0.000 . . . . . . A 112 MET HB2 . 34773 1 1042 . 1 . 1 85 85 MET HB3 H 1 1.595 0.000 . . . . . . A 112 MET HB3 . 34773 1 1043 . 1 . 1 85 85 MET HG2 H 1 2.300 0.000 . . . . . . A 112 MET HG2 . 34773 1 1044 . 1 . 1 85 85 MET HG3 H 1 2.316 0.000 . . . . . . A 112 MET HG3 . 34773 1 1045 . 1 . 1 85 85 MET HE1 H 1 0.793 0.010 . . . . . . A 112 MET HE1 . 34773 1 1046 . 1 . 1 85 85 MET HE2 H 1 0.793 0.010 . . . . . . A 112 MET HE2 . 34773 1 1047 . 1 . 1 85 85 MET HE3 H 1 0.793 0.010 . . . . . . A 112 MET HE3 . 34773 1 1048 . 1 . 1 85 85 MET C C 13 174.072 0.000 . . . . . . A 112 MET C . 34773 1 1049 . 1 . 1 85 85 MET CA C 13 53.271 0.000 . . . . . . A 112 MET CA . 34773 1 1050 . 1 . 1 85 85 MET CB C 13 35.717 0.000 . . . . . . A 112 MET CB . 34773 1 1051 . 1 . 1 85 85 MET CG C 13 32.499 0.000 . . . . . . A 112 MET CG . 34773 1 1052 . 1 . 1 85 85 MET CE C 13 22.074 0.010 . . . . . . A 112 MET CE . 34773 1 1053 . 1 . 1 85 85 MET N N 15 120.870 0.000 . . . . . . A 112 MET N . 34773 1 1054 . 1 . 1 86 86 HIS H H 1 8.860 0.000 . . . . . . A 113 HIS H . 34773 1 1055 . 1 . 1 86 86 HIS HA H 1 5.696 0.000 . . . . . . A 113 HIS HA . 34773 1 1056 . 1 . 1 86 86 HIS HB2 H 1 3.124 0.000 . . . . . . A 113 HIS HB2 . 34773 1 1057 . 1 . 1 86 86 HIS HB3 H 1 3.158 0.000 . . . . . . A 113 HIS HB3 . 34773 1 1058 . 1 . 1 86 86 HIS HD1 H 1 7.549 0.010 . . . . . . A 113 HIS HD1 . 34773 1 1059 . 1 . 1 86 86 HIS HD2 H 1 6.801 0.000 . . . . . . A 113 HIS HD2 . 34773 1 1060 . 1 . 1 86 86 HIS HE1 H 1 6.525 0.010 . . . . . . A 113 HIS HE1 . 34773 1 1061 . 1 . 1 86 86 HIS C C 13 172.480 0.000 . . . . . . A 113 HIS C . 34773 1 1062 . 1 . 1 86 86 HIS CA C 13 54.680 0.000 . . . . . . A 113 HIS CA . 34773 1 1063 . 1 . 1 86 86 HIS CB C 13 31.404 0.000 . . . . . . A 113 HIS CB . 34773 1 1064 . 1 . 1 86 86 HIS CD2 C 13 136.773 0.010 . . . . . . A 113 HIS CD2 . 34773 1 1065 . 1 . 1 86 86 HIS CE1 C 13 128.471 0.010 . . . . . . A 113 HIS CE1 . 34773 1 1066 . 1 . 1 86 86 HIS N N 15 123.895 0.000 . . . . . . A 113 HIS N . 34773 1 1067 . 1 . 1 86 86 HIS ND1 N 15 122.906 0.010 . . . . . . A 113 HIS ND1 . 34773 1 1068 . 1 . 1 87 87 TYR H H 1 9.596 0.000 . . . . . . A 114 TYR H . 34773 1 1069 . 1 . 1 87 87 TYR HA H 1 5.398 0.000 . . . . . . A 114 TYR HA . 34773 1 1070 . 1 . 1 87 87 TYR HB2 H 1 2.517 0.000 . . . . . . A 114 TYR HB2 . 34773 1 1071 . 1 . 1 87 87 TYR HB3 H 1 3.057 0.000 . . . . . . A 114 TYR HB3 . 34773 1 1072 . 1 . 1 87 87 TYR HD1 H 1 6.714 0.000 . . . . . . A 114 TYR HD1 . 34773 1 1073 . 1 . 1 87 87 TYR HD2 H 1 6.714 0.000 . . . . . . A 114 TYR HD2 . 34773 1 1074 . 1 . 1 87 87 TYR HE1 H 1 6.542 0.000 . . . . . . A 114 TYR HE1 . 34773 1 1075 . 1 . 1 87 87 TYR HE2 H 1 6.542 0.000 . . . . . . A 114 TYR HE2 . 34773 1 1076 . 1 . 1 87 87 TYR HH H 1 6.955 0.010 . . . . . . A 114 TYR HH . 34773 1 1077 . 1 . 1 87 87 TYR C C 13 173.835 0.000 . . . . . . A 114 TYR C . 34773 1 1078 . 1 . 1 87 87 TYR CA C 13 54.210 0.000 . . . . . . A 114 TYR CA . 34773 1 1079 . 1 . 1 87 87 TYR CB C 13 40.705 0.000 . . . . . . A 114 TYR CB . 34773 1 1080 . 1 . 1 87 87 TYR CD1 C 13 133.137 0.010 . . . . . . A 114 TYR CD1 . 34773 1 1081 . 1 . 1 87 87 TYR CD2 C 13 131.486 0.000 . . . . . . A 114 TYR CD2 . 34773 1 1082 . 1 . 1 87 87 TYR CE1 C 13 117.784 0.000 . . . . . . A 114 TYR CE1 . 34773 1 1083 . 1 . 1 87 87 TYR CE2 C 13 119.897 0.010 . . . . . . A 114 TYR CE2 . 34773 1 1084 . 1 . 1 87 87 TYR N N 15 129.370 0.000 . . . . . . A 114 TYR N . 34773 1 1085 . 1 . 1 88 88 GLU H H 1 8.416 0.000 . . . . . . A 115 GLU H . 34773 1 1086 . 1 . 1 88 88 GLU HA H 1 4.406 0.000 . . . . . . A 115 GLU HA . 34773 1 1087 . 1 . 1 88 88 GLU HB2 H 1 1.545 0.010 . . . . . . A 115 GLU HB2 . 34773 1 1088 . 1 . 1 88 88 GLU HB3 H 1 2.098 0.000 . . . . . . A 115 GLU HB3 . 34773 1 1089 . 1 . 1 88 88 GLU HG2 H 1 2.036 0.010 . . . . . . A 115 GLU HG2 . 34773 1 1090 . 1 . 1 88 88 GLU HG3 H 1 2.365 0.010 . . . . . . A 115 GLU HG3 . 34773 1 1091 . 1 . 1 88 88 GLU C C 13 175.374 0.000 . . . . . . A 115 GLU C . 34773 1 1092 . 1 . 1 88 88 GLU CA C 13 55.067 0.000 . . . . . . A 115 GLU CA . 34773 1 1093 . 1 . 1 88 88 GLU CB C 13 28.876 0.000 . . . . . . A 115 GLU CB . 34773 1 1094 . 1 . 1 88 88 GLU CG C 13 33.979 0.000 . . . . . . A 115 GLU CG . 34773 1 1095 . 1 . 1 88 88 GLU N N 15 127.144 0.000 . . . . . . A 115 GLU N . 34773 1 1096 . 1 . 1 89 89 LEU H H 1 7.451 0.000 . . . . . . A 116 LEU H . 34773 1 1097 . 1 . 1 89 89 LEU HA H 1 3.652 0.000 . . . . . . A 116 LEU HA . 34773 1 1098 . 1 . 1 89 89 LEU HB2 H 1 1.595 0.000 . . . . . . A 116 LEU HB2 . 34773 1 1099 . 1 . 1 89 89 LEU HB3 H 1 1.624 0.000 . . . . . . A 116 LEU HB3 . 34773 1 1100 . 1 . 1 89 89 LEU HG H 1 1.526 0.000 . . . . . . A 116 LEU HG . 34773 1 1101 . 1 . 1 89 89 LEU HD11 H 1 0.640 0.000 . . . . . . A 116 LEU HD11 . 34773 1 1102 . 1 . 1 89 89 LEU HD12 H 1 0.640 0.000 . . . . . . A 116 LEU HD12 . 34773 1 1103 . 1 . 1 89 89 LEU HD13 H 1 0.640 0.000 . . . . . . A 116 LEU HD13 . 34773 1 1104 . 1 . 1 89 89 LEU HD21 H 1 0.601 0.000 . . . . . . A 116 LEU HD21 . 34773 1 1105 . 1 . 1 89 89 LEU HD22 H 1 0.601 0.000 . . . . . . A 116 LEU HD22 . 34773 1 1106 . 1 . 1 89 89 LEU HD23 H 1 0.601 0.000 . . . . . . A 116 LEU HD23 . 34773 1 1107 . 1 . 1 89 89 LEU C C 13 179.503 0.000 . . . . . . A 116 LEU C . 34773 1 1108 . 1 . 1 89 89 LEU CA C 13 59.206 0.000 . . . . . . A 116 LEU CA . 34773 1 1109 . 1 . 1 89 89 LEU CB C 13 41.614 0.000 . . . . . . A 116 LEU CB . 34773 1 1110 . 1 . 1 89 89 LEU CG C 13 29.180 0.000 . . . . . . A 116 LEU CG . 34773 1 1111 . 1 . 1 89 89 LEU CD1 C 13 24.609 0.000 . . . . . . A 116 LEU CD1 . 34773 1 1112 . 1 . 1 89 89 LEU CD2 C 13 24.971 0.000 . . . . . . A 116 LEU CD2 . 34773 1 1113 . 1 . 1 89 89 LEU N N 15 127.484 0.000 . . . . . . A 116 LEU N . 34773 1 1114 . 1 . 1 90 90 ALA H H 1 9.597 0.000 . . . . . . A 117 ALA H . 34773 1 1115 . 1 . 1 90 90 ALA HA H 1 4.096 0.000 . . . . . . A 117 ALA HA . 34773 1 1116 . 1 . 1 90 90 ALA HB1 H 1 1.458 0.000 . . . . . . A 117 ALA HB1 . 34773 1 1117 . 1 . 1 90 90 ALA HB2 H 1 1.458 0.000 . . . . . . A 117 ALA HB2 . 34773 1 1118 . 1 . 1 90 90 ALA HB3 H 1 1.458 0.000 . . . . . . A 117 ALA HB3 . 34773 1 1119 . 1 . 1 90 90 ALA C C 13 178.837 0.000 . . . . . . A 117 ALA C . 34773 1 1120 . 1 . 1 90 90 ALA CA C 13 54.582 0.000 . . . . . . A 117 ALA CA . 34773 1 1121 . 1 . 1 90 90 ALA CB C 13 18.499 0.000 . . . . . . A 117 ALA CB . 34773 1 1122 . 1 . 1 90 90 ALA N N 15 119.235 0.000 . . . . . . A 117 ALA N . 34773 1 1123 . 1 . 1 91 91 LYS H H 1 6.967 0.000 . . . . . . A 118 LYS H . 34773 1 1124 . 1 . 1 91 91 LYS HA H 1 4.368 0.000 . . . . . . A 118 LYS HA . 34773 1 1125 . 1 . 1 91 91 LYS HB2 H 1 1.475 0.010 . . . . . . A 118 LYS HB2 . 34773 1 1126 . 1 . 1 91 91 LYS HB3 H 1 1.818 0.000 . . . . . . A 118 LYS HB3 . 34773 1 1127 . 1 . 1 91 91 LYS HG2 H 1 1.261 0.010 . . . . . . A 118 LYS HG2 . 34773 1 1128 . 1 . 1 91 91 LYS HG3 H 1 1.268 0.000 . . . . . . A 118 LYS HG3 . 34773 1 1129 . 1 . 1 91 91 LYS HD2 H 1 1.525 0.000 . . . . . . A 118 LYS HD2 . 34773 1 1130 . 1 . 1 91 91 LYS HD3 H 1 1.590 0.000 . . . . . . A 118 LYS HD3 . 34773 1 1131 . 1 . 1 91 91 LYS HE2 H 1 2.857 0.000 . . . . . . A 118 LYS HE2 . 34773 1 1132 . 1 . 1 91 91 LYS HE3 H 1 2.858 0.000 . . . . . . A 118 LYS HE3 . 34773 1 1133 . 1 . 1 91 91 LYS CA C 13 54.978 0.000 . . . . . . A 118 LYS CA . 34773 1 1134 . 1 . 1 91 91 LYS CB C 13 34.593 0.000 . . . . . . A 118 LYS CB . 34773 1 1135 . 1 . 1 91 91 LYS CG C 13 24.878 0.000 . . . . . . A 118 LYS CG . 34773 1 1136 . 1 . 1 91 91 LYS CD C 13 28.928 0.000 . . . . . . A 118 LYS CD . 34773 1 1137 . 1 . 1 91 91 LYS CE C 13 40.283 0.000 . . . . . . A 118 LYS CE . 34773 1 1138 . 1 . 1 91 91 LYS N N 15 112.821 0.000 . . . . . . A 118 LYS N . 34773 1 1139 . 1 . 1 92 92 ASP H H 1 7.822 0.000 . . . . . . A 119 ASP H . 34773 1 1140 . 1 . 1 92 92 ASP HA H 1 4.406 0.000 . . . . . . A 119 ASP HA . 34773 1 1141 . 1 . 1 92 92 ASP HB2 H 1 2.601 0.000 . . . . . . A 119 ASP HB2 . 34773 1 1142 . 1 . 1 92 92 ASP HB3 H 1 3.064 0.000 . . . . . . A 119 ASP HB3 . 34773 1 1143 . 1 . 1 92 92 ASP C C 13 174.075 0.000 . . . . . . A 119 ASP C . 34773 1 1144 . 1 . 1 92 92 ASP CA C 13 55.551 0.000 . . . . . . A 119 ASP CA . 34773 1 1145 . 1 . 1 92 92 ASP CB C 13 40.540 0.000 . . . . . . A 119 ASP CB . 34773 1 1146 . 1 . 1 92 92 ASP N N 15 117.492 0.000 . . . . . . A 119 ASP N . 34773 1 1147 . 1 . 1 93 93 PHE H H 1 7.035 0.000 . . . . . . A 120 PHE H . 34773 1 1148 . 1 . 1 93 93 PHE HA H 1 5.472 0.000 . . . . . . A 120 PHE HA . 34773 1 1149 . 1 . 1 93 93 PHE HB2 H 1 2.860 0.000 . . . . . . A 120 PHE HB2 . 34773 1 1150 . 1 . 1 93 93 PHE HB3 H 1 2.926 0.000 . . . . . . A 120 PHE HB3 . 34773 1 1151 . 1 . 1 93 93 PHE HD1 H 1 7.010 0.010 . . . . . . A 120 PHE HD1 . 34773 1 1152 . 1 . 1 93 93 PHE HD2 H 1 7.010 0.010 . . . . . . A 120 PHE HD2 . 34773 1 1153 . 1 . 1 93 93 PHE HE1 H 1 6.740 0.010 . . . . . . A 120 PHE HE1 . 34773 1 1154 . 1 . 1 93 93 PHE HE2 H 1 6.740 0.010 . . . . . . A 120 PHE HE2 . 34773 1 1155 . 1 . 1 93 93 PHE HZ H 1 7.270 0.010 . . . . . . A 120 PHE HZ . 34773 1 1156 . 1 . 1 93 93 PHE CA C 13 55.699 0.000 . . . . . . A 120 PHE CA . 34773 1 1157 . 1 . 1 93 93 PHE CB C 13 43.783 0.000 . . . . . . A 120 PHE CB . 34773 1 1158 . 1 . 1 93 93 PHE CD1 C 13 133.171 0.010 . . . . . . A 120 PHE CD1 . 34773 1 1159 . 1 . 1 93 93 PHE CD2 C 13 131.334 0.010 . . . . . . A 120 PHE CD2 . 34773 1 1160 . 1 . 1 93 93 PHE CE1 C 13 131.667 0.010 . . . . . . A 120 PHE CE1 . 34773 1 1161 . 1 . 1 93 93 PHE CE2 C 13 131.686 0.010 . . . . . . A 120 PHE CE2 . 34773 1 1162 . 1 . 1 93 93 PHE CZ C 13 131.660 0.010 . . . . . . A 120 PHE CZ . 34773 1 1163 . 1 . 1 93 93 PHE N N 15 115.181 0.000 . . . . . . A 120 PHE N . 34773 1 1164 . 1 . 1 94 94 VAL H H 1 8.932 0.000 . . . . . . A 121 VAL H . 34773 1 1165 . 1 . 1 94 94 VAL HA H 1 4.934 0.000 . . . . . . A 121 VAL HA . 34773 1 1166 . 1 . 1 94 94 VAL HB H 1 1.569 0.000 . . . . . . A 121 VAL HB . 34773 1 1167 . 1 . 1 94 94 VAL HG11 H 1 0.374 0.000 . . . . . . A 121 VAL HG11 . 34773 1 1168 . 1 . 1 94 94 VAL HG12 H 1 0.374 0.000 . . . . . . A 121 VAL HG12 . 34773 1 1169 . 1 . 1 94 94 VAL HG13 H 1 0.374 0.000 . . . . . . A 121 VAL HG13 . 34773 1 1170 . 1 . 1 94 94 VAL HG21 H 1 0.382 0.010 . . . . . . A 121 VAL HG21 . 34773 1 1171 . 1 . 1 94 94 VAL HG22 H 1 0.382 0.010 . . . . . . A 121 VAL HG22 . 34773 1 1172 . 1 . 1 94 94 VAL HG23 H 1 0.382 0.010 . . . . . . A 121 VAL HG23 . 34773 1 1173 . 1 . 1 94 94 VAL C C 13 173.275 0.000 . . . . . . A 121 VAL C . 34773 1 1174 . 1 . 1 94 94 VAL CA C 13 59.238 0.000 . . . . . . A 121 VAL CA . 34773 1 1175 . 1 . 1 94 94 VAL CB C 13 34.873 0.000 . . . . . . A 121 VAL CB . 34773 1 1176 . 1 . 1 94 94 VAL CG1 C 13 20.221 0.010 . . . . . . A 121 VAL CG1 . 34773 1 1177 . 1 . 1 94 94 VAL CG2 C 13 21.385 0.010 . . . . . . A 121 VAL CG2 . 34773 1 1178 . 1 . 1 94 94 VAL N N 15 124.084 0.000 . . . . . . A 121 VAL N . 34773 1 1179 . 1 . 1 95 95 VAL H H 1 9.156 0.000 . . . . . . A 122 VAL H . 34773 1 1180 . 1 . 1 95 95 VAL HA H 1 4.671 0.000 . . . . . . A 122 VAL HA . 34773 1 1181 . 1 . 1 95 95 VAL HB H 1 1.904 0.000 . . . . . . A 122 VAL HB . 34773 1 1182 . 1 . 1 95 95 VAL HG11 H 1 0.769 0.000 . . . . . . A 122 VAL HG11 . 34773 1 1183 . 1 . 1 95 95 VAL HG12 H 1 0.769 0.000 . . . . . . A 122 VAL HG12 . 34773 1 1184 . 1 . 1 95 95 VAL HG13 H 1 0.769 0.000 . . . . . . A 122 VAL HG13 . 34773 1 1185 . 1 . 1 95 95 VAL HG21 H 1 0.814 0.000 . . . . . . A 122 VAL HG21 . 34773 1 1186 . 1 . 1 95 95 VAL HG22 H 1 0.814 0.000 . . . . . . A 122 VAL HG22 . 34773 1 1187 . 1 . 1 95 95 VAL HG23 H 1 0.814 0.000 . . . . . . A 122 VAL HG23 . 34773 1 1188 . 1 . 1 95 95 VAL C C 13 175.904 0.000 . . . . . . A 122 VAL C . 34773 1 1189 . 1 . 1 95 95 VAL CA C 13 61.118 0.000 . . . . . . A 122 VAL CA . 34773 1 1190 . 1 . 1 95 95 VAL CB C 13 34.278 0.000 . . . . . . A 122 VAL CB . 34773 1 1191 . 1 . 1 95 95 VAL CG1 C 13 20.918 0.010 . . . . . . A 122 VAL CG1 . 34773 1 1192 . 1 . 1 95 95 VAL CG2 C 13 21.505 0.010 . . . . . . A 122 VAL CG2 . 34773 1 1193 . 1 . 1 95 95 VAL N N 15 124.838 0.000 . . . . . . A 122 VAL N . 34773 1 1194 . 1 . 1 96 96 LEU H H 1 9.682 0.000 . . . . . . A 123 LEU H . 34773 1 1195 . 1 . 1 96 96 LEU HA H 1 4.971 0.000 . . . . . . A 123 LEU HA . 34773 1 1196 . 1 . 1 96 96 LEU HB2 H 1 1.498 0.000 . . . . . . A 123 LEU HB2 . 34773 1 1197 . 1 . 1 96 96 LEU HB3 H 1 1.590 0.010 . . . . . . A 123 LEU HB3 . 34773 1 1198 . 1 . 1 96 96 LEU HG H 1 1.484 0.000 . . . . . . A 123 LEU HG . 34773 1 1199 . 1 . 1 96 96 LEU HD11 H 1 0.478 0.000 . . . . . . A 123 LEU HD11 . 34773 1 1200 . 1 . 1 96 96 LEU HD12 H 1 0.478 0.000 . . . . . . A 123 LEU HD12 . 34773 1 1201 . 1 . 1 96 96 LEU HD13 H 1 0.478 0.000 . . . . . . A 123 LEU HD13 . 34773 1 1202 . 1 . 1 96 96 LEU HD21 H 1 0.581 0.010 . . . . . . A 123 LEU HD21 . 34773 1 1203 . 1 . 1 96 96 LEU HD22 H 1 0.581 0.010 . . . . . . A 123 LEU HD22 . 34773 1 1204 . 1 . 1 96 96 LEU HD23 H 1 0.581 0.010 . . . . . . A 123 LEU HD23 . 34773 1 1205 . 1 . 1 96 96 LEU C C 13 175.099 0.000 . . . . . . A 123 LEU C . 34773 1 1206 . 1 . 1 96 96 LEU CA C 13 54.803 0.000 . . . . . . A 123 LEU CA . 34773 1 1207 . 1 . 1 96 96 LEU CB C 13 43.302 0.000 . . . . . . A 123 LEU CB . 34773 1 1208 . 1 . 1 96 96 LEU CG C 13 29.199 0.000 . . . . . . A 123 LEU CG . 34773 1 1209 . 1 . 1 96 96 LEU CD1 C 13 25.550 0.000 . . . . . . A 123 LEU CD1 . 34773 1 1210 . 1 . 1 96 96 LEU CD2 C 13 26.696 0.000 . . . . . . A 123 LEU CD2 . 34773 1 1211 . 1 . 1 96 96 LEU N N 15 133.449 0.000 . . . . . . A 123 LEU N . 34773 1 1212 . 1 . 1 97 97 THR H H 1 8.948 0.000 . . . . . . A 124 THR H . 34773 1 1213 . 1 . 1 97 97 THR HA H 1 5.070 0.000 . . . . . . A 124 THR HA . 34773 1 1214 . 1 . 1 97 97 THR HB H 1 3.932 0.000 . . . . . . A 124 THR HB . 34773 1 1215 . 1 . 1 97 97 THR HG1 H 1 4.752 0.010 . . . . . . A 124 THR HG1 . 34773 1 1216 . 1 . 1 97 97 THR HG21 H 1 1.119 0.000 . . . . . . A 124 THR HG21 . 34773 1 1217 . 1 . 1 97 97 THR HG22 H 1 1.119 0.000 . . . . . . A 124 THR HG22 . 34773 1 1218 . 1 . 1 97 97 THR HG23 H 1 1.119 0.000 . . . . . . A 124 THR HG23 . 34773 1 1219 . 1 . 1 97 97 THR C C 13 173.857 0.000 . . . . . . A 124 THR C . 34773 1 1220 . 1 . 1 97 97 THR CA C 13 61.276 0.000 . . . . . . A 124 THR CA . 34773 1 1221 . 1 . 1 97 97 THR CB C 13 71.314 0.000 . . . . . . A 124 THR CB . 34773 1 1222 . 1 . 1 97 97 THR CG2 C 13 21.763 0.000 . . . . . . A 124 THR CG2 . 34773 1 1223 . 1 . 1 97 97 THR N N 15 115.937 0.000 . . . . . . A 124 THR N . 34773 1 1224 . 1 . 1 98 98 GLY H H 1 8.902 0.000 . . . . . . A 125 GLY H . 34773 1 1225 . 1 . 1 98 98 GLY HA2 H 1 3.671 0.000 . . . . . . A 125 GLY HA2 . 34773 1 1226 . 1 . 1 98 98 GLY HA3 H 1 4.352 0.000 . . . . . . A 125 GLY HA3 . 34773 1 1227 . 1 . 1 98 98 GLY C C 13 172.912 0.000 . . . . . . A 125 GLY C . 34773 1 1228 . 1 . 1 98 98 GLY CA C 13 46.032 0.000 . . . . . . A 125 GLY CA . 34773 1 1229 . 1 . 1 98 98 GLY N N 15 114.085 0.000 . . . . . . A 125 GLY N . 34773 1 1230 . 1 . 1 99 99 ASN H H 1 9.547 0.000 . . . . . . A 126 ASN H . 34773 1 1231 . 1 . 1 99 99 ASN HA H 1 4.255 0.000 . . . . . . A 126 ASN HA . 34773 1 1232 . 1 . 1 99 99 ASN HB2 H 1 2.759 0.000 . . . . . . A 126 ASN HB2 . 34773 1 1233 . 1 . 1 99 99 ASN HB3 H 1 2.997 0.000 . . . . . . A 126 ASN HB3 . 34773 1 1234 . 1 . 1 99 99 ASN HD21 H 1 6.910 0.000 . . . . . . A 126 ASN HD21 . 34773 1 1235 . 1 . 1 99 99 ASN HD22 H 1 7.544 0.000 . . . . . . A 126 ASN HD22 . 34773 1 1236 . 1 . 1 99 99 ASN C C 13 174.525 0.000 . . . . . . A 126 ASN C . 34773 1 1237 . 1 . 1 99 99 ASN CA C 13 54.006 0.000 . . . . . . A 126 ASN CA . 34773 1 1238 . 1 . 1 99 99 ASN CB C 13 37.402 0.000 . . . . . . A 126 ASN CB . 34773 1 1239 . 1 . 1 99 99 ASN N N 15 123.958 0.000 . . . . . . A 126 ASN N . 34773 1 1240 . 1 . 1 99 99 ASN ND2 N 15 112.853 0.000 . . . . . . A 126 ASN ND2 . 34773 1 1241 . 1 . 1 100 100 ALA H H 1 7.538 0.000 . . . . . . A 127 ALA H . 34773 1 1242 . 1 . 1 100 100 ALA HA H 1 4.866 0.000 . . . . . . A 127 ALA HA . 34773 1 1243 . 1 . 1 100 100 ALA HB1 H 1 1.129 0.010 . . . . . . A 127 ALA HB1 . 34773 1 1244 . 1 . 1 100 100 ALA HB2 H 1 1.129 0.010 . . . . . . A 127 ALA HB2 . 34773 1 1245 . 1 . 1 100 100 ALA HB3 H 1 1.129 0.010 . . . . . . A 127 ALA HB3 . 34773 1 1246 . 1 . 1 100 100 ALA C C 13 177.185 0.000 . . . . . . A 127 ALA C . 34773 1 1247 . 1 . 1 100 100 ALA CA C 13 52.330 0.000 . . . . . . A 127 ALA CA . 34773 1 1248 . 1 . 1 100 100 ALA CB C 13 21.690 0.000 . . . . . . A 127 ALA CB . 34773 1 1249 . 1 . 1 100 100 ALA N N 15 119.429 0.000 . . . . . . A 127 ALA N . 34773 1 1250 . 1 . 1 101 101 TYR H H 1 8.559 0.000 . . . . . . A 128 TYR H . 34773 1 1251 . 1 . 1 101 101 TYR HA H 1 4.966 0.000 . . . . . . A 128 TYR HA . 34773 1 1252 . 1 . 1 101 101 TYR HB2 H 1 1.650 0.000 . . . . . . A 128 TYR HB2 . 34773 1 1253 . 1 . 1 101 101 TYR HB3 H 1 2.669 0.000 . . . . . . A 128 TYR HB3 . 34773 1 1254 . 1 . 1 101 101 TYR HD1 H 1 6.787 0.010 . . . . . . A 128 TYR HD1 . 34773 1 1255 . 1 . 1 101 101 TYR HD2 H 1 6.787 0.010 . . . . . . A 128 TYR HD2 . 34773 1 1256 . 1 . 1 101 101 TYR HE1 H 1 6.615 0.010 . . . . . . A 128 TYR HE1 . 34773 1 1257 . 1 . 1 101 101 TYR HE2 H 1 6.615 0.010 . . . . . . A 128 TYR HE2 . 34773 1 1258 . 1 . 1 101 101 TYR HH H 1 6.465 0.010 . . . . . . A 128 TYR HH . 34773 1 1259 . 1 . 1 101 101 TYR C C 13 172.821 0.000 . . . . . . A 128 TYR C . 34773 1 1260 . 1 . 1 101 101 TYR CA C 13 56.721 0.000 . . . . . . A 128 TYR CA . 34773 1 1261 . 1 . 1 101 101 TYR CB C 13 42.414 0.000 . . . . . . A 128 TYR CB . 34773 1 1262 . 1 . 1 101 101 TYR CD1 C 13 133.209 0.010 . . . . . . A 128 TYR CD1 . 34773 1 1263 . 1 . 1 101 101 TYR CD2 C 13 133.159 0.010 . . . . . . A 128 TYR CD2 . 34773 1 1264 . 1 . 1 101 101 TYR CE1 C 13 117.756 0.000 . . . . . . A 128 TYR CE1 . 34773 1 1265 . 1 . 1 101 101 TYR CE2 C 13 120.135 0.010 . . . . . . A 128 TYR CE2 . 34773 1 1266 . 1 . 1 101 101 TYR N N 15 122.699 0.000 . . . . . . A 128 TYR N . 34773 1 1267 . 1 . 1 102 102 LEU H H 1 8.095 0.000 . . . . . . A 129 LEU H . 34773 1 1268 . 1 . 1 102 102 LEU HA H 1 4.590 0.000 . . . . . . A 129 LEU HA . 34773 1 1269 . 1 . 1 102 102 LEU HB2 H 1 0.917 0.000 . . . . . . A 129 LEU HB2 . 34773 1 1270 . 1 . 1 102 102 LEU HB3 H 1 1.409 0.000 . . . . . . A 129 LEU HB3 . 34773 1 1271 . 1 . 1 102 102 LEU HG H 1 1.012 0.000 . . . . . . A 129 LEU HG . 34773 1 1272 . 1 . 1 102 102 LEU HD11 H 1 0.335 0.010 . . . . . . A 129 LEU HD11 . 34773 1 1273 . 1 . 1 102 102 LEU HD12 H 1 0.335 0.010 . . . . . . A 129 LEU HD12 . 34773 1 1274 . 1 . 1 102 102 LEU HD13 H 1 0.335 0.010 . . . . . . A 129 LEU HD13 . 34773 1 1275 . 1 . 1 102 102 LEU HD21 H 1 0.271 0.010 . . . . . . A 129 LEU HD21 . 34773 1 1276 . 1 . 1 102 102 LEU HD22 H 1 0.271 0.010 . . . . . . A 129 LEU HD22 . 34773 1 1277 . 1 . 1 102 102 LEU HD23 H 1 0.271 0.010 . . . . . . A 129 LEU HD23 . 34773 1 1278 . 1 . 1 102 102 LEU C C 13 173.130 0.000 . . . . . . A 129 LEU C . 34773 1 1279 . 1 . 1 102 102 LEU CA C 13 54.334 0.000 . . . . . . A 129 LEU CA . 34773 1 1280 . 1 . 1 102 102 LEU CB C 13 47.062 0.000 . . . . . . A 129 LEU CB . 34773 1 1281 . 1 . 1 102 102 LEU CG C 13 26.872 0.000 . . . . . . A 129 LEU CG . 34773 1 1282 . 1 . 1 102 102 LEU CD1 C 13 23.705 0.000 . . . . . . A 129 LEU CD1 . 34773 1 1283 . 1 . 1 102 102 LEU CD2 C 13 26.113 0.000 . . . . . . A 129 LEU CD2 . 34773 1 1284 . 1 . 1 102 102 LEU N N 15 125.887 0.000 . . . . . . A 129 LEU N . 34773 1 1285 . 1 . 1 103 103 GLN H H 1 9.111 0.000 . . . . . . A 130 GLN H . 34773 1 1286 . 1 . 1 103 103 GLN HA H 1 5.000 0.000 . . . . . . A 130 GLN HA . 34773 1 1287 . 1 . 1 103 103 GLN HB2 H 1 1.549 0.000 . . . . . . A 130 GLN HB2 . 34773 1 1288 . 1 . 1 103 103 GLN HB3 H 1 1.879 0.010 . . . . . . A 130 GLN HB3 . 34773 1 1289 . 1 . 1 103 103 GLN HG2 H 1 1.879 0.010 . . . . . . A 130 GLN HG2 . 34773 1 1290 . 1 . 1 103 103 GLN HG3 H 1 2.359 0.000 . . . . . . A 130 GLN HG3 . 34773 1 1291 . 1 . 1 103 103 GLN HE21 H 1 6.601 0.000 . . . . . . A 130 GLN HE21 . 34773 1 1292 . 1 . 1 103 103 GLN HE22 H 1 7.648 0.000 . . . . . . A 130 GLN HE22 . 34773 1 1293 . 1 . 1 103 103 GLN C C 13 174.039 0.000 . . . . . . A 130 GLN C . 34773 1 1294 . 1 . 1 103 103 GLN CA C 13 54.704 0.000 . . . . . . A 130 GLN CA . 34773 1 1295 . 1 . 1 103 103 GLN CB C 13 32.654 0.000 . . . . . . A 130 GLN CB . 34773 1 1296 . 1 . 1 103 103 GLN CG C 13 32.987 0.010 . . . . . . A 130 GLN CG . 34773 1 1297 . 1 . 1 103 103 GLN N N 15 124.336 0.000 . . . . . . A 130 GLN N . 34773 1 1298 . 1 . 1 103 103 GLN NE2 N 15 112.199 0.000 . . . . . . A 130 GLN NE2 . 34773 1 1299 . 1 . 1 104 104 GLN H H 1 8.540 0.010 . . . . . . A 131 GLN H . 34773 1 1300 . 1 . 1 104 104 GLN HA H 1 4.745 0.000 . . . . . . A 131 GLN HA . 34773 1 1301 . 1 . 1 104 104 GLN HB2 H 1 1.897 0.000 . . . . . . A 131 GLN HB2 . 34773 1 1302 . 1 . 1 104 104 GLN HB3 H 1 2.294 0.010 . . . . . . A 131 GLN HB3 . 34773 1 1303 . 1 . 1 104 104 GLN HG2 H 1 2.203 0.010 . . . . . . A 131 GLN HG2 . 34773 1 1304 . 1 . 1 104 104 GLN HG3 H 1 2.219 0.000 . . . . . . A 131 GLN HG3 . 34773 1 1305 . 1 . 1 104 104 GLN HE21 H 1 6.835 0.000 . . . . . . A 131 GLN HE21 . 34773 1 1306 . 1 . 1 104 104 GLN HE22 H 1 7.453 0.010 . . . . . . A 131 GLN HE22 . 34773 1 1307 . 1 . 1 104 104 GLN C C 13 175.792 0.000 . . . . . . A 131 GLN C . 34773 1 1308 . 1 . 1 104 104 GLN CA C 13 54.628 0.000 . . . . . . A 131 GLN CA . 34773 1 1309 . 1 . 1 104 104 GLN CB C 13 31.534 0.000 . . . . . . A 131 GLN CB . 34773 1 1310 . 1 . 1 104 104 GLN CG C 13 34.517 0.000 . . . . . . A 131 GLN CG . 34773 1 1311 . 1 . 1 104 104 GLN N N 15 122.743 0.010 . . . . . . A 131 GLN N . 34773 1 1312 . 1 . 1 104 104 GLN NE2 N 15 111.546 0.010 . . . . . . A 131 GLN NE2 . 34773 1 1313 . 1 . 1 105 105 VAL H H 1 9.167 0.000 . . . . . . A 132 VAL H . 34773 1 1314 . 1 . 1 105 105 VAL HA H 1 3.655 0.000 . . . . . . A 132 VAL HA . 34773 1 1315 . 1 . 1 105 105 VAL HB H 1 2.221 0.000 . . . . . . A 132 VAL HB . 34773 1 1316 . 1 . 1 105 105 VAL HG11 H 1 1.020 0.000 . . . . . . A 132 VAL HG11 . 34773 1 1317 . 1 . 1 105 105 VAL HG12 H 1 1.020 0.000 . . . . . . A 132 VAL HG12 . 34773 1 1318 . 1 . 1 105 105 VAL HG13 H 1 1.020 0.000 . . . . . . A 132 VAL HG13 . 34773 1 1319 . 1 . 1 105 105 VAL HG21 H 1 0.990 0.000 . . . . . . A 132 VAL HG21 . 34773 1 1320 . 1 . 1 105 105 VAL HG22 H 1 0.990 0.000 . . . . . . A 132 VAL HG22 . 34773 1 1321 . 1 . 1 105 105 VAL HG23 H 1 0.990 0.000 . . . . . . A 132 VAL HG23 . 34773 1 1322 . 1 . 1 105 105 VAL C C 13 176.091 0.000 . . . . . . A 132 VAL C . 34773 1 1323 . 1 . 1 105 105 VAL CA C 13 65.989 0.000 . . . . . . A 132 VAL CA . 34773 1 1324 . 1 . 1 105 105 VAL CB C 13 30.695 0.000 . . . . . . A 132 VAL CB . 34773 1 1325 . 1 . 1 105 105 VAL CG1 C 13 21.453 0.000 . . . . . . A 132 VAL CG1 . 34773 1 1326 . 1 . 1 105 105 VAL CG2 C 13 21.498 0.000 . . . . . . A 132 VAL CG2 . 34773 1 1327 . 1 . 1 105 105 VAL N N 15 120.520 0.000 . . . . . . A 132 VAL N . 34773 1 1328 . 1 . 1 106 106 ASP H H 1 8.331 0.000 . . . . . . A 133 ASP H . 34773 1 1329 . 1 . 1 106 106 ASP HA H 1 4.668 0.000 . . . . . . A 133 ASP HA . 34773 1 1330 . 1 . 1 106 106 ASP HB2 H 1 2.668 0.000 . . . . . . A 133 ASP HB2 . 34773 1 1331 . 1 . 1 106 106 ASP HB3 H 1 2.695 0.000 . . . . . . A 133 ASP HB3 . 34773 1 1332 . 1 . 1 106 106 ASP C C 13 175.658 0.000 . . . . . . A 133 ASP C . 34773 1 1333 . 1 . 1 106 106 ASP CA C 13 53.931 0.000 . . . . . . A 133 ASP CA . 34773 1 1334 . 1 . 1 106 106 ASP CB C 13 41.360 0.000 . . . . . . A 133 ASP CB . 34773 1 1335 . 1 . 1 106 106 ASP N N 15 117.475 0.000 . . . . . . A 133 ASP N . 34773 1 1336 . 1 . 1 107 107 SER H H 1 7.419 0.000 . . . . . . A 134 SER H . 34773 1 1337 . 1 . 1 107 107 SER HA H 1 4.614 0.000 . . . . . . A 134 SER HA . 34773 1 1338 . 1 . 1 107 107 SER HB2 H 1 3.754 0.000 . . . . . . A 134 SER HB2 . 34773 1 1339 . 1 . 1 107 107 SER HB3 H 1 3.774 0.000 . . . . . . A 134 SER HB3 . 34773 1 1340 . 1 . 1 107 107 SER HG H 1 2.211 0.000 . . . . . . A 134 SER HG . 34773 1 1341 . 1 . 1 107 107 SER C C 13 171.994 0.000 . . . . . . A 134 SER C . 34773 1 1342 . 1 . 1 107 107 SER CA C 13 58.036 0.000 . . . . . . A 134 SER CA . 34773 1 1343 . 1 . 1 107 107 SER CB C 13 64.700 0.000 . . . . . . A 134 SER CB . 34773 1 1344 . 1 . 1 107 107 SER N N 15 113.019 0.000 . . . . . . A 134 SER N . 34773 1 1345 . 1 . 1 108 108 ASN H H 1 8.466 0.000 . . . . . . A 135 ASN H . 34773 1 1346 . 1 . 1 108 108 ASN HA H 1 5.220 0.000 . . . . . . A 135 ASN HA . 34773 1 1347 . 1 . 1 108 108 ASN HB2 H 1 2.477 0.000 . . . . . . A 135 ASN HB2 . 34773 1 1348 . 1 . 1 108 108 ASN HB3 H 1 2.719 0.000 . . . . . . A 135 ASN HB3 . 34773 1 1349 . 1 . 1 108 108 ASN HD21 H 1 6.733 0.000 . . . . . . A 135 ASN HD21 . 34773 1 1350 . 1 . 1 108 108 ASN HD22 H 1 7.446 0.000 . . . . . . A 135 ASN HD22 . 34773 1 1351 . 1 . 1 108 108 ASN C C 13 173.028 0.000 . . . . . . A 135 ASN C . 34773 1 1352 . 1 . 1 108 108 ASN CA C 13 52.765 0.000 . . . . . . A 135 ASN CA . 34773 1 1353 . 1 . 1 108 108 ASN CB C 13 41.951 0.000 . . . . . . A 135 ASN CB . 34773 1 1354 . 1 . 1 108 108 ASN N N 15 118.476 0.000 . . . . . . A 135 ASN N . 34773 1 1355 . 1 . 1 108 108 ASN ND2 N 15 114.201 0.000 . . . . . . A 135 ASN ND2 . 34773 1 1356 . 1 . 1 109 109 ILE H H 1 8.556 0.000 . . . . . . A 136 ILE H . 34773 1 1357 . 1 . 1 109 109 ILE HA H 1 4.487 0.000 . . . . . . A 136 ILE HA . 34773 1 1358 . 1 . 1 109 109 ILE HB H 1 1.616 0.000 . . . . . . A 136 ILE HB . 34773 1 1359 . 1 . 1 109 109 ILE HG12 H 1 1.031 0.010 . . . . . . A 136 ILE HG12 . 34773 1 1360 . 1 . 1 109 109 ILE HG13 H 1 1.343 0.010 . . . . . . A 136 ILE HG13 . 34773 1 1361 . 1 . 1 109 109 ILE HG21 H 1 0.729 0.000 . . . . . . A 136 ILE HG21 . 34773 1 1362 . 1 . 1 109 109 ILE HG22 H 1 0.729 0.000 . . . . . . A 136 ILE HG22 . 34773 1 1363 . 1 . 1 109 109 ILE HG23 H 1 0.729 0.000 . . . . . . A 136 ILE HG23 . 34773 1 1364 . 1 . 1 109 109 ILE HD11 H 1 0.692 0.010 . . . . . . A 136 ILE HD11 . 34773 1 1365 . 1 . 1 109 109 ILE HD12 H 1 0.692 0.010 . . . . . . A 136 ILE HD12 . 34773 1 1366 . 1 . 1 109 109 ILE HD13 H 1 0.692 0.010 . . . . . . A 136 ILE HD13 . 34773 1 1367 . 1 . 1 109 109 ILE C C 13 172.214 0.000 . . . . . . A 136 ILE C . 34773 1 1368 . 1 . 1 109 109 ILE CA C 13 60.241 0.000 . . . . . . A 136 ILE CA . 34773 1 1369 . 1 . 1 109 109 ILE CB C 13 42.239 0.000 . . . . . . A 136 ILE CB . 34773 1 1370 . 1 . 1 109 109 ILE CG1 C 13 26.923 0.000 . . . . . . A 136 ILE CG1 . 34773 1 1371 . 1 . 1 109 109 ILE CG2 C 13 17.985 0.000 . . . . . . A 136 ILE CG2 . 34773 1 1372 . 1 . 1 109 109 ILE CD1 C 13 14.204 0.000 . . . . . . A 136 ILE CD1 . 34773 1 1373 . 1 . 1 109 109 ILE N N 15 118.161 0.000 . . . . . . A 136 ILE N . 34773 1 1374 . 1 . 1 110 110 LYS H H 1 7.933 0.000 . . . . . . A 137 LYS H . 34773 1 1375 . 1 . 1 110 110 LYS HA H 1 5.204 0.000 . . . . . . A 137 LYS HA . 34773 1 1376 . 1 . 1 110 110 LYS HB2 H 1 1.795 0.000 . . . . . . A 137 LYS HB2 . 34773 1 1377 . 1 . 1 110 110 LYS HB3 H 1 1.864 0.000 . . . . . . A 137 LYS HB3 . 34773 1 1378 . 1 . 1 110 110 LYS HG2 H 1 0.685 0.010 . . . . . . A 137 LYS HG2 . 34773 1 1379 . 1 . 1 110 110 LYS HG3 H 1 1.364 0.010 . . . . . . A 137 LYS HG3 . 34773 1 1380 . 1 . 1 110 110 LYS HD2 H 1 1.478 0.000 . . . . . . A 137 LYS HD2 . 34773 1 1381 . 1 . 1 110 110 LYS HD3 H 1 1.487 0.000 . . . . . . A 137 LYS HD3 . 34773 1 1382 . 1 . 1 110 110 LYS HE2 H 1 2.496 0.000 . . . . . . A 137 LYS HE2 . 34773 1 1383 . 1 . 1 110 110 LYS HE3 H 1 2.724 0.010 . . . . . . A 137 LYS HE3 . 34773 1 1384 . 1 . 1 110 110 LYS C C 13 175.475 0.000 . . . . . . A 137 LYS C . 34773 1 1385 . 1 . 1 110 110 LYS CA C 13 54.418 0.000 . . . . . . A 137 LYS CA . 34773 1 1386 . 1 . 1 110 110 LYS CB C 13 36.306 0.000 . . . . . . A 137 LYS CB . 34773 1 1387 . 1 . 1 110 110 LYS CG C 13 24.666 0.000 . . . . . . A 137 LYS CG . 34773 1 1388 . 1 . 1 110 110 LYS CD C 13 29.300 0.000 . . . . . . A 137 LYS CD . 34773 1 1389 . 1 . 1 110 110 LYS CE C 13 41.775 0.000 . . . . . . A 137 LYS CE . 34773 1 1390 . 1 . 1 110 110 LYS N N 15 119.794 0.000 . . . . . . A 137 LYS N . 34773 1 1391 . 1 . 1 111 111 GLY H H 1 8.125 0.000 . . . . . . A 138 GLY H . 34773 1 1392 . 1 . 1 111 111 GLY HA2 H 1 3.889 0.000 . . . . . . A 138 GLY HA2 . 34773 1 1393 . 1 . 1 111 111 GLY HA3 H 1 4.310 0.010 . . . . . . A 138 GLY HA3 . 34773 1 1394 . 1 . 1 111 111 GLY C C 13 171.309 0.000 . . . . . . A 138 GLY C . 34773 1 1395 . 1 . 1 111 111 GLY CA C 13 45.629 0.000 . . . . . . A 138 GLY CA . 34773 1 1396 . 1 . 1 111 111 GLY N N 15 106.372 0.000 . . . . . . A 138 GLY N . 34773 1 1397 . 1 . 1 112 112 ASP H H 1 8.387 0.000 . . . . . . A 139 ASP H . 34773 1 1398 . 1 . 1 112 112 ASP HA H 1 4.717 0.000 . . . . . . A 139 ASP HA . 34773 1 1399 . 1 . 1 112 112 ASP HB2 H 1 2.712 0.000 . . . . . . A 139 ASP HB2 . 34773 1 1400 . 1 . 1 112 112 ASP HB3 H 1 2.823 0.010 . . . . . . A 139 ASP HB3 . 34773 1 1401 . 1 . 1 112 112 ASP C C 13 176.266 0.000 . . . . . . A 139 ASP C . 34773 1 1402 . 1 . 1 112 112 ASP CA C 13 57.243 0.000 . . . . . . A 139 ASP CA . 34773 1 1403 . 1 . 1 112 112 ASP CB C 13 41.739 0.000 . . . . . . A 139 ASP CB . 34773 1 1404 . 1 . 1 112 112 ASP N N 15 118.760 0.000 . . . . . . A 139 ASP N . 34773 1 1405 . 1 . 1 113 113 LYS H H 1 7.870 0.000 . . . . . . A 140 LYS H . 34773 1 1406 . 1 . 1 113 113 LYS HA H 1 5.273 0.000 . . . . . . A 140 LYS HA . 34773 1 1407 . 1 . 1 113 113 LYS HB2 H 1 1.602 0.010 . . . . . . A 140 LYS HB2 . 34773 1 1408 . 1 . 1 113 113 LYS HB3 H 1 1.710 0.010 . . . . . . A 140 LYS HB3 . 34773 1 1409 . 1 . 1 113 113 LYS HG2 H 1 1.060 0.000 . . . . . . A 140 LYS HG2 . 34773 1 1410 . 1 . 1 113 113 LYS HG3 H 1 1.063 0.010 . . . . . . A 140 LYS HG3 . 34773 1 1411 . 1 . 1 113 113 LYS HD2 H 1 1.352 0.000 . . . . . . A 140 LYS HD2 . 34773 1 1412 . 1 . 1 113 113 LYS HD3 H 1 1.706 0.010 . . . . . . A 140 LYS HD3 . 34773 1 1413 . 1 . 1 113 113 LYS HE2 H 1 2.484 0.000 . . . . . . A 140 LYS HE2 . 34773 1 1414 . 1 . 1 113 113 LYS HE3 H 1 2.522 0.010 . . . . . . A 140 LYS HE3 . 34773 1 1415 . 1 . 1 113 113 LYS C C 13 174.777 0.000 . . . . . . A 140 LYS C . 34773 1 1416 . 1 . 1 113 113 LYS CA C 13 55.157 0.000 . . . . . . A 140 LYS CA . 34773 1 1417 . 1 . 1 113 113 LYS CB C 13 35.826 0.000 . . . . . . A 140 LYS CB . 34773 1 1418 . 1 . 1 113 113 LYS CG C 13 24.871 0.000 . . . . . . A 140 LYS CG . 34773 1 1419 . 1 . 1 113 113 LYS CD C 13 29.350 0.000 . . . . . . A 140 LYS CD . 34773 1 1420 . 1 . 1 113 113 LYS CE C 13 41.807 0.000 . . . . . . A 140 LYS CE . 34773 1 1421 . 1 . 1 113 113 LYS N N 15 118.354 0.000 . . . . . . A 140 LYS N . 34773 1 1422 . 1 . 1 114 114 ILE H H 1 9.332 0.000 . . . . . . A 141 ILE H . 34773 1 1423 . 1 . 1 114 114 ILE HA H 1 4.953 0.000 . . . . . . A 141 ILE HA . 34773 1 1424 . 1 . 1 114 114 ILE HB H 1 1.425 0.000 . . . . . . A 141 ILE HB . 34773 1 1425 . 1 . 1 114 114 ILE HG12 H 1 1.003 0.010 . . . . . . A 141 ILE HG12 . 34773 1 1426 . 1 . 1 114 114 ILE HG13 H 1 1.339 0.000 . . . . . . A 141 ILE HG13 . 34773 1 1427 . 1 . 1 114 114 ILE HG21 H 1 0.702 0.010 . . . . . . A 141 ILE HG21 . 34773 1 1428 . 1 . 1 114 114 ILE HG22 H 1 0.702 0.010 . . . . . . A 141 ILE HG22 . 34773 1 1429 . 1 . 1 114 114 ILE HG23 H 1 0.702 0.010 . . . . . . A 141 ILE HG23 . 34773 1 1430 . 1 . 1 114 114 ILE HD11 H 1 0.493 0.000 . . . . . . A 141 ILE HD11 . 34773 1 1431 . 1 . 1 114 114 ILE HD12 H 1 0.493 0.000 . . . . . . A 141 ILE HD12 . 34773 1 1432 . 1 . 1 114 114 ILE HD13 H 1 0.493 0.000 . . . . . . A 141 ILE HD13 . 34773 1 1433 . 1 . 1 114 114 ILE C C 13 174.780 0.010 . . . . . . A 141 ILE C . 34773 1 1434 . 1 . 1 114 114 ILE CA C 13 59.994 0.010 . . . . . . A 141 ILE CA . 34773 1 1435 . 1 . 1 114 114 ILE CB C 13 43.484 0.000 . . . . . . A 141 ILE CB . 34773 1 1436 . 1 . 1 114 114 ILE CG1 C 13 26.954 0.000 . . . . . . A 141 ILE CG1 . 34773 1 1437 . 1 . 1 114 114 ILE CG2 C 13 17.445 0.000 . . . . . . A 141 ILE CG2 . 34773 1 1438 . 1 . 1 114 114 ILE CD1 C 13 15.140 0.000 . . . . . . A 141 ILE CD1 . 34773 1 1439 . 1 . 1 114 114 ILE N N 15 125.748 0.000 . . . . . . A 141 ILE N . 34773 1 1440 . 1 . 1 115 115 THR H H 1 8.773 0.000 . . . . . . A 142 THR H . 34773 1 1441 . 1 . 1 115 115 THR HA H 1 5.039 0.000 . . . . . . A 142 THR HA . 34773 1 1442 . 1 . 1 115 115 THR HB H 1 4.112 0.000 . . . . . . A 142 THR HB . 34773 1 1443 . 1 . 1 115 115 THR HG1 H 1 9.703 0.010 . . . . . . A 142 THR HG1 . 34773 1 1444 . 1 . 1 115 115 THR HG21 H 1 1.095 0.010 . . . . . . A 142 THR HG21 . 34773 1 1445 . 1 . 1 115 115 THR HG22 H 1 1.095 0.010 . . . . . . A 142 THR HG22 . 34773 1 1446 . 1 . 1 115 115 THR HG23 H 1 1.095 0.010 . . . . . . A 142 THR HG23 . 34773 1 1447 . 1 . 1 115 115 THR C C 13 174.022 0.000 . . . . . . A 142 THR C . 34773 1 1448 . 1 . 1 115 115 THR CA C 13 60.158 0.000 . . . . . . A 142 THR CA . 34773 1 1449 . 1 . 1 115 115 THR CB C 13 70.439 0.000 . . . . . . A 142 THR CB . 34773 1 1450 . 1 . 1 115 115 THR CG2 C 13 22.003 0.000 . . . . . . A 142 THR CG2 . 34773 1 1451 . 1 . 1 115 115 THR N N 15 118.228 0.010 . . . . . . A 142 THR N . 34773 1 1452 . 1 . 1 116 116 TYR H H 1 9.126 0.000 . . . . . . A 143 TYR H . 34773 1 1453 . 1 . 1 116 116 TYR HA H 1 5.205 0.000 . . . . . . A 143 TYR HA . 34773 1 1454 . 1 . 1 116 116 TYR HB2 H 1 2.367 0.000 . . . . . . A 143 TYR HB2 . 34773 1 1455 . 1 . 1 116 116 TYR HB3 H 1 2.369 0.000 . . . . . . A 143 TYR HB3 . 34773 1 1456 . 1 . 1 116 116 TYR HD1 H 1 5.479 0.010 . . . . . . A 143 TYR HD1 . 34773 1 1457 . 1 . 1 116 116 TYR HD2 H 1 7.208 0.010 . . . . . . A 143 TYR HD2 . 34773 1 1458 . 1 . 1 116 116 TYR HE1 H 1 6.835 0.010 . . . . . . A 143 TYR HE1 . 34773 1 1459 . 1 . 1 116 116 TYR HE2 H 1 7.115 0.010 . . . . . . A 143 TYR HE2 . 34773 1 1460 . 1 . 1 116 116 TYR HH H 1 6.546 0.010 . . . . . . A 143 TYR HH . 34773 1 1461 . 1 . 1 116 116 TYR C C 13 174.014 0.010 . . . . . . A 143 TYR C . 34773 1 1462 . 1 . 1 116 116 TYR CA C 13 55.578 0.000 . . . . . . A 143 TYR CA . 34773 1 1463 . 1 . 1 116 116 TYR CB C 13 40.475 0.000 . . . . . . A 143 TYR CB . 34773 1 1464 . 1 . 1 116 116 TYR CD1 C 13 133.865 0.010 . . . . . . A 143 TYR CD1 . 34773 1 1465 . 1 . 1 116 116 TYR CD2 C 13 129.883 0.010 . . . . . . A 143 TYR CD2 . 34773 1 1466 . 1 . 1 116 116 TYR CE1 C 13 120.275 0.010 . . . . . . A 143 TYR CE1 . 34773 1 1467 . 1 . 1 116 116 TYR CE2 C 13 121.004 0.010 . . . . . . A 143 TYR CE2 . 34773 1 1468 . 1 . 1 116 116 TYR N N 15 126.745 0.000 . . . . . . A 143 TYR N . 34773 1 1469 . 1 . 1 117 117 LEU H H 1 8.260 0.000 . . . . . . A 144 LEU H . 34773 1 1470 . 1 . 1 117 117 LEU HA H 1 4.605 0.000 . . . . . . A 144 LEU HA . 34773 1 1471 . 1 . 1 117 117 LEU HB2 H 1 1.609 0.000 . . . . . . A 144 LEU HB2 . 34773 1 1472 . 1 . 1 117 117 LEU HB3 H 1 1.818 0.010 . . . . . . A 144 LEU HB3 . 34773 1 1473 . 1 . 1 117 117 LEU HG H 1 0.830 0.000 . . . . . . A 144 LEU HG . 34773 1 1474 . 1 . 1 117 117 LEU HD11 H 1 0.790 0.010 . . . . . . A 144 LEU HD11 . 34773 1 1475 . 1 . 1 117 117 LEU HD12 H 1 0.790 0.010 . . . . . . A 144 LEU HD12 . 34773 1 1476 . 1 . 1 117 117 LEU HD13 H 1 0.790 0.010 . . . . . . A 144 LEU HD13 . 34773 1 1477 . 1 . 1 117 117 LEU HD21 H 1 0.797 0.000 . . . . . . A 144 LEU HD21 . 34773 1 1478 . 1 . 1 117 117 LEU HD22 H 1 0.797 0.000 . . . . . . A 144 LEU HD22 . 34773 1 1479 . 1 . 1 117 117 LEU HD23 H 1 0.797 0.000 . . . . . . A 144 LEU HD23 . 34773 1 1480 . 1 . 1 117 117 LEU C C 13 176.160 0.000 . . . . . . A 144 LEU C . 34773 1 1481 . 1 . 1 117 117 LEU CA C 13 54.216 0.000 . . . . . . A 144 LEU CA . 34773 1 1482 . 1 . 1 117 117 LEU CB C 13 41.539 0.000 . . . . . . A 144 LEU CB . 34773 1 1483 . 1 . 1 117 117 LEU CG C 13 27.709 0.000 . . . . . . A 144 LEU CG . 34773 1 1484 . 1 . 1 117 117 LEU CD1 C 13 24.717 0.000 . . . . . . A 144 LEU CD1 . 34773 1 1485 . 1 . 1 117 117 LEU CD2 C 13 24.844 0.000 . . . . . . A 144 LEU CD2 . 34773 1 1486 . 1 . 1 117 117 LEU N N 15 129.708 0.000 . . . . . . A 144 LEU N . 34773 1 1487 . 1 . 1 118 118 VAL H H 1 7.589 0.000 . . . . . . A 145 VAL H . 34773 1 1488 . 1 . 1 118 118 VAL HA H 1 3.077 0.000 . . . . . . A 145 VAL HA . 34773 1 1489 . 1 . 1 118 118 VAL HB H 1 1.905 0.000 . . . . . . A 145 VAL HB . 34773 1 1490 . 1 . 1 118 118 VAL HG11 H 1 0.863 0.010 . . . . . . A 145 VAL HG11 . 34773 1 1491 . 1 . 1 118 118 VAL HG12 H 1 0.863 0.010 . . . . . . A 145 VAL HG12 . 34773 1 1492 . 1 . 1 118 118 VAL HG13 H 1 0.863 0.010 . . . . . . A 145 VAL HG13 . 34773 1 1493 . 1 . 1 118 118 VAL HG21 H 1 0.708 0.000 . . . . . . A 145 VAL HG21 . 34773 1 1494 . 1 . 1 118 118 VAL HG22 H 1 0.708 0.000 . . . . . . A 145 VAL HG22 . 34773 1 1495 . 1 . 1 118 118 VAL HG23 H 1 0.708 0.000 . . . . . . A 145 VAL HG23 . 34773 1 1496 . 1 . 1 118 118 VAL C C 13 176.328 0.010 . . . . . . A 145 VAL C . 34773 1 1497 . 1 . 1 118 118 VAL CA C 13 65.770 0.000 . . . . . . A 145 VAL CA . 34773 1 1498 . 1 . 1 118 118 VAL CB C 13 32.518 0.000 . . . . . . A 145 VAL CB . 34773 1 1499 . 1 . 1 118 118 VAL CG1 C 13 21.541 0.000 . . . . . . A 145 VAL CG1 . 34773 1 1500 . 1 . 1 118 118 VAL CG2 C 13 21.555 0.000 . . . . . . A 145 VAL CG2 . 34773 1 1501 . 1 . 1 118 118 VAL N N 15 122.926 0.000 . . . . . . A 145 VAL N . 34773 1 1502 . 1 . 1 119 119 LYS H H 1 8.159 0.010 . . . . . . A 146 LYS H . 34773 1 1503 . 1 . 1 119 119 LYS HA H 1 4.458 0.010 . . . . . . A 146 LYS HA . 34773 1 1504 . 1 . 1 119 119 LYS HB2 H 1 1.530 0.010 . . . . . . A 146 LYS HB2 . 34773 1 1505 . 1 . 1 119 119 LYS HB3 H 1 2.264 0.010 . . . . . . A 146 LYS HB3 . 34773 1 1506 . 1 . 1 119 119 LYS HG2 H 1 0.983 0.010 . . . . . . A 146 LYS HG2 . 34773 1 1507 . 1 . 1 119 119 LYS HG3 H 1 1.130 0.010 . . . . . . A 146 LYS HG3 . 34773 1 1508 . 1 . 1 119 119 LYS HD2 H 1 1.645 0.010 . . . . . . A 146 LYS HD2 . 34773 1 1509 . 1 . 1 119 119 LYS HD3 H 1 1.640 0.010 . . . . . . A 146 LYS HD3 . 34773 1 1510 . 1 . 1 119 119 LYS HE2 H 1 2.498 0.010 . . . . . . A 146 LYS HE2 . 34773 1 1511 . 1 . 1 119 119 LYS HE3 H 1 3.130 0.010 . . . . . . A 146 LYS HE3 . 34773 1 1512 . 1 . 1 119 119 LYS C C 13 174.598 0.010 . . . . . . A 146 LYS C . 34773 1 1513 . 1 . 1 119 119 LYS CA C 13 62.437 0.010 . . . . . . A 146 LYS CA . 34773 1 1514 . 1 . 1 119 119 LYS CB C 13 32.673 0.010 . . . . . . A 146 LYS CB . 34773 1 1515 . 1 . 1 119 119 LYS CG C 13 21.632 0.000 . . . . . . A 146 LYS CG . 34773 1 1516 . 1 . 1 119 119 LYS CD C 13 29.128 0.000 . . . . . . A 146 LYS CD . 34773 1 1517 . 1 . 1 119 119 LYS CE C 13 41.729 0.010 . . . . . . A 146 LYS CE . 34773 1 1518 . 1 . 1 119 119 LYS N N 15 121.796 0.010 . . . . . . A 146 LYS N . 34773 1 1519 . 1 . 1 120 120 GLU H H 1 7.268 0.010 . . . . . . A 147 GLU H . 34773 1 1520 . 1 . 1 120 120 GLU HA H 1 3.812 0.010 . . . . . . A 147 GLU HA . 34773 1 1521 . 1 . 1 120 120 GLU HB2 H 1 1.687 0.010 . . . . . . A 147 GLU HB2 . 34773 1 1522 . 1 . 1 120 120 GLU HB3 H 1 2.019 0.010 . . . . . . A 147 GLU HB3 . 34773 1 1523 . 1 . 1 120 120 GLU HG2 H 1 2.022 0.010 . . . . . . A 147 GLU HG2 . 34773 1 1524 . 1 . 1 120 120 GLU HG3 H 1 2.549 0.010 . . . . . . A 147 GLU HG3 . 34773 1 1525 . 1 . 1 120 120 GLU C C 13 175.590 0.010 . . . . . . A 147 GLU C . 34773 1 1526 . 1 . 1 120 120 GLU CA C 13 53.920 0.010 . . . . . . A 147 GLU CA . 34773 1 1527 . 1 . 1 120 120 GLU CB C 13 31.532 0.010 . . . . . . A 147 GLU CB . 34773 1 1528 . 1 . 1 120 120 GLU CG C 13 32.230 0.010 . . . . . . A 147 GLU CG . 34773 1 1529 . 1 . 1 120 120 GLU N N 15 117.771 0.010 . . . . . . A 147 GLU N . 34773 1 1530 . 1 . 1 121 121 GLN HA H 1 3.876 0.000 . . . . . . A 148 GLN HA . 34773 1 1531 . 1 . 1 121 121 GLN HB2 H 1 2.187 0.010 . . . . . . A 148 GLN HB2 . 34773 1 1532 . 1 . 1 121 121 GLN HB3 H 1 2.190 0.010 . . . . . . A 148 GLN HB3 . 34773 1 1533 . 1 . 1 121 121 GLN HG2 H 1 2.034 0.010 . . . . . . A 148 GLN HG2 . 34773 1 1534 . 1 . 1 121 121 GLN HG3 H 1 2.184 0.010 . . . . . . A 148 GLN HG3 . 34773 1 1535 . 1 . 1 121 121 GLN HE21 H 1 6.819 0.010 . . . . . . A 148 GLN HE21 . 34773 1 1536 . 1 . 1 121 121 GLN HE22 H 1 7.253 0.010 . . . . . . A 148 GLN HE22 . 34773 1 1537 . 1 . 1 121 121 GLN C C 13 177.293 0.000 . . . . . . A 148 GLN C . 34773 1 1538 . 1 . 1 121 121 GLN CA C 13 56.742 0.000 . . . . . . A 148 GLN CA . 34773 1 1539 . 1 . 1 121 121 GLN CB C 13 26.298 0.000 . . . . . . A 148 GLN CB . 34773 1 1540 . 1 . 1 121 121 GLN CG C 13 34.513 0.010 . . . . . . A 148 GLN CG . 34773 1 1541 . 1 . 1 121 121 GLN NE2 N 15 110.288 0.010 . . . . . . A 148 GLN NE2 . 34773 1 1542 . 1 . 1 122 122 LYS HA H 1 3.660 0.010 . . . . . . A 149 LYS HA . 34773 1 1543 . 1 . 1 122 122 LYS HB2 H 1 2.215 0.010 . . . . . . A 149 LYS HB2 . 34773 1 1544 . 1 . 1 122 122 LYS HB3 H 1 2.262 0.010 . . . . . . A 149 LYS HB3 . 34773 1 1545 . 1 . 1 122 122 LYS HG2 H 1 0.981 0.010 . . . . . . A 149 LYS HG2 . 34773 1 1546 . 1 . 1 122 122 LYS HG3 H 1 1.013 0.010 . . . . . . A 149 LYS HG3 . 34773 1 1547 . 1 . 1 122 122 LYS HD2 H 1 1.423 0.010 . . . . . . A 149 LYS HD2 . 34773 1 1548 . 1 . 1 122 122 LYS HD3 H 1 1.431 0.010 . . . . . . A 149 LYS HD3 . 34773 1 1549 . 1 . 1 122 122 LYS HE2 H 1 2.502 0.010 . . . . . . A 149 LYS HE2 . 34773 1 1550 . 1 . 1 122 122 LYS HE3 H 1 2.743 0.010 . . . . . . A 149 LYS HE3 . 34773 1 1551 . 1 . 1 122 122 LYS C C 13 177.352 0.010 . . . . . . A 149 LYS C . 34773 1 1552 . 1 . 1 122 122 LYS CA C 13 54.921 0.010 . . . . . . A 149 LYS CA . 34773 1 1553 . 1 . 1 122 122 LYS CB C 13 30.722 0.010 . . . . . . A 149 LYS CB . 34773 1 1554 . 1 . 1 122 122 LYS CG C 13 21.540 0.010 . . . . . . A 149 LYS CG . 34773 1 1555 . 1 . 1 122 122 LYS CD C 13 29.265 0.000 . . . . . . A 149 LYS CD . 34773 1 1556 . 1 . 1 122 122 LYS CE C 13 41.779 0.000 . . . . . . A 149 LYS CE . 34773 1 1557 . 1 . 1 123 123 MET H H 1 7.987 0.000 . . . . . . A 150 MET H . 34773 1 1558 . 1 . 1 123 123 MET HA H 1 4.273 0.000 . . . . . . A 150 MET HA . 34773 1 1559 . 1 . 1 123 123 MET HB2 H 1 1.815 0.010 . . . . . . A 150 MET HB2 . 34773 1 1560 . 1 . 1 123 123 MET HB3 H 1 1.843 0.010 . . . . . . A 150 MET HB3 . 34773 1 1561 . 1 . 1 123 123 MET HG2 H 1 2.327 0.010 . . . . . . A 150 MET HG2 . 34773 1 1562 . 1 . 1 123 123 MET HG3 H 1 2.373 0.010 . . . . . . A 150 MET HG3 . 34773 1 1563 . 1 . 1 123 123 MET HE1 H 1 2.012 0.010 . . . . . . A 150 MET HE1 . 34773 1 1564 . 1 . 1 123 123 MET HE2 H 1 2.012 0.010 . . . . . . A 150 MET HE2 . 34773 1 1565 . 1 . 1 123 123 MET HE3 H 1 2.012 0.010 . . . . . . A 150 MET HE3 . 34773 1 1566 . 1 . 1 123 123 MET C C 13 174.896 0.000 . . . . . . A 150 MET C . 34773 1 1567 . 1 . 1 123 123 MET CA C 13 56.299 0.000 . . . . . . A 150 MET CA . 34773 1 1568 . 1 . 1 123 123 MET CB C 13 29.973 0.000 . . . . . . A 150 MET CB . 34773 1 1569 . 1 . 1 123 123 MET CG C 13 31.459 0.000 . . . . . . A 150 MET CG . 34773 1 1570 . 1 . 1 123 123 MET CE C 13 17.039 0.010 . . . . . . A 150 MET CE . 34773 1 1571 . 1 . 1 123 123 MET N N 15 127.691 0.000 . . . . . . A 150 MET N . 34773 1 1572 . 1 . 1 124 124 GLN H H 1 8.497 0.000 . . . . . . A 151 GLN H . 34773 1 1573 . 1 . 1 124 124 GLN HA H 1 4.363 0.010 . . . . . . A 151 GLN HA . 34773 1 1574 . 1 . 1 124 124 GLN HB2 H 1 1.819 0.000 . . . . . . A 151 GLN HB2 . 34773 1 1575 . 1 . 1 124 124 GLN HB3 H 1 1.820 0.010 . . . . . . A 151 GLN HB3 . 34773 1 1576 . 1 . 1 124 124 GLN HG2 H 1 2.094 0.010 . . . . . . A 151 GLN HG2 . 34773 1 1577 . 1 . 1 124 124 GLN HG3 H 1 2.338 0.010 . . . . . . A 151 GLN HG3 . 34773 1 1578 . 1 . 1 124 124 GLN HE21 H 1 6.697 0.010 . . . . . . A 151 GLN HE21 . 34773 1 1579 . 1 . 1 124 124 GLN HE22 H 1 7.288 0.010 . . . . . . A 151 GLN HE22 . 34773 1 1580 . 1 . 1 124 124 GLN C C 13 173.122 0.000 . . . . . . A 151 GLN C . 34773 1 1581 . 1 . 1 124 124 GLN CA C 13 55.088 0.010 . . . . . . A 151 GLN CA . 34773 1 1582 . 1 . 1 124 124 GLN CB C 13 31.982 0.000 . . . . . . A 151 GLN CB . 34773 1 1583 . 1 . 1 124 124 GLN CG C 13 33.847 0.010 . . . . . . A 151 GLN CG . 34773 1 1584 . 1 . 1 124 124 GLN N N 15 121.281 0.000 . . . . . . A 151 GLN N . 34773 1 1585 . 1 . 1 124 124 GLN NE2 N 15 109.267 0.010 . . . . . . A 151 GLN NE2 . 34773 1 1586 . 1 . 1 125 125 ALA H H 1 8.480 0.000 . . . . . . A 152 ALA H . 34773 1 1587 . 1 . 1 125 125 ALA HA H 1 4.879 0.010 . . . . . . A 152 ALA HA . 34773 1 1588 . 1 . 1 125 125 ALA HB1 H 1 1.220 0.000 . . . . . . A 152 ALA HB1 . 34773 1 1589 . 1 . 1 125 125 ALA HB2 H 1 1.220 0.000 . . . . . . A 152 ALA HB2 . 34773 1 1590 . 1 . 1 125 125 ALA HB3 H 1 1.220 0.000 . . . . . . A 152 ALA HB3 . 34773 1 1591 . 1 . 1 125 125 ALA C C 13 177.515 0.010 . . . . . . A 152 ALA C . 34773 1 1592 . 1 . 1 125 125 ALA CA C 13 51.533 0.000 . . . . . . A 152 ALA CA . 34773 1 1593 . 1 . 1 125 125 ALA CB C 13 21.499 0.000 . . . . . . A 152 ALA CB . 34773 1 1594 . 1 . 1 125 125 ALA N N 15 125.312 0.000 . . . . . . A 152 ALA N . 34773 1 1595 . 1 . 1 126 126 PHE H H 1 7.985 0.000 . . . . . . A 153 PHE H . 34773 1 1596 . 1 . 1 126 126 PHE HA H 1 4.286 0.000 . . . . . . A 153 PHE HA . 34773 1 1597 . 1 . 1 126 126 PHE HB2 H 1 2.879 0.010 . . . . . . A 153 PHE HB2 . 34773 1 1598 . 1 . 1 126 126 PHE HB3 H 1 2.918 0.010 . . . . . . A 153 PHE HB3 . 34773 1 1599 . 1 . 1 126 126 PHE HD1 H 1 6.790 0.010 . . . . . . A 153 PHE HD1 . 34773 1 1600 . 1 . 1 126 126 PHE HD2 H 1 7.676 0.010 . . . . . . A 153 PHE HD2 . 34773 1 1601 . 1 . 1 126 126 PHE HE1 H 1 6.791 0.000 . . . . . . A 153 PHE HE1 . 34773 1 1602 . 1 . 1 126 126 PHE HE2 H 1 7.070 0.010 . . . . . . A 153 PHE HE2 . 34773 1 1603 . 1 . 1 126 126 PHE HZ H 1 7.070 0.010 . . . . . . A 153 PHE HZ . 34773 1 1604 . 1 . 1 126 126 PHE C C 13 174.303 0.000 . . . . . . A 153 PHE C . 34773 1 1605 . 1 . 1 126 126 PHE CA C 13 54.034 0.000 . . . . . . A 153 PHE CA . 34773 1 1606 . 1 . 1 126 126 PHE CB C 13 37.474 0.000 . . . . . . A 153 PHE CB . 34773 1 1607 . 1 . 1 126 126 PHE CD1 C 13 132.616 0.010 . . . . . . A 153 PHE CD1 . 34773 1 1608 . 1 . 1 126 126 PHE CD2 C 13 132.634 0.010 . . . . . . A 153 PHE CD2 . 34773 1 1609 . 1 . 1 126 126 PHE CE1 C 13 137.519 0.010 . . . . . . A 153 PHE CE1 . 34773 1 1610 . 1 . 1 126 126 PHE CE2 C 13 133.228 0.010 . . . . . . A 153 PHE CE2 . 34773 1 1611 . 1 . 1 126 126 PHE CZ C 13 133.224 0.010 . . . . . . A 153 PHE CZ . 34773 1 1612 . 1 . 1 126 126 PHE N N 15 127.688 0.000 . . . . . . A 153 PHE N . 34773 1 1613 . 1 . 1 127 127 SER H H 1 8.282 0.000 . . . . . . A 154 SER H . 34773 1 1614 . 1 . 1 127 127 SER HA H 1 5.072 0.010 . . . . . . A 154 SER HA . 34773 1 1615 . 1 . 1 127 127 SER HB2 H 1 4.283 0.000 . . . . . . A 154 SER HB2 . 34773 1 1616 . 1 . 1 127 127 SER HB3 H 1 4.937 0.010 . . . . . . A 154 SER HB3 . 34773 1 1617 . 1 . 1 127 127 SER HG H 1 4.749 0.010 . . . . . . A 154 SER HG . 34773 1 1618 . 1 . 1 127 127 SER C C 13 174.341 0.010 . . . . . . A 154 SER C . 34773 1 1619 . 1 . 1 127 127 SER CA C 13 56.431 0.000 . . . . . . A 154 SER CA . 34773 1 1620 . 1 . 1 127 127 SER CB C 13 62.018 0.000 . . . . . . A 154 SER CB . 34773 1 1621 . 1 . 1 127 127 SER N N 15 122.440 0.000 . . . . . . A 154 SER N . 34773 1 1622 . 1 . 1 128 128 ASP H H 1 8.116 0.010 . . . . . . A 155 ASP H . 34773 1 1623 . 1 . 1 128 128 ASP HA H 1 4.602 0.000 . . . . . . A 155 ASP HA . 34773 1 1624 . 1 . 1 128 128 ASP HB2 H 1 2.594 0.000 . . . . . . A 155 ASP HB2 . 34773 1 1625 . 1 . 1 128 128 ASP HB3 H 1 2.653 0.000 . . . . . . A 155 ASP HB3 . 34773 1 1626 . 1 . 1 128 128 ASP C C 13 176.462 0.000 . . . . . . A 155 ASP C . 34773 1 1627 . 1 . 1 128 128 ASP CA C 13 54.401 0.000 . . . . . . A 155 ASP CA . 34773 1 1628 . 1 . 1 128 128 ASP CB C 13 41.307 0.000 . . . . . . A 155 ASP CB . 34773 1 1629 . 1 . 1 128 128 ASP N N 15 113.052 0.010 . . . . . . A 155 ASP N . 34773 1 1630 . 1 . 1 129 129 LYS H H 1 8.383 0.000 . . . . . . A 156 LYS H . 34773 1 1631 . 1 . 1 129 129 LYS HA H 1 4.259 0.000 . . . . . . A 156 LYS HA . 34773 1 1632 . 1 . 1 129 129 LYS HB2 H 1 1.746 0.000 . . . . . . A 156 LYS HB2 . 34773 1 1633 . 1 . 1 129 129 LYS HB3 H 1 1.858 0.010 . . . . . . A 156 LYS HB3 . 34773 1 1634 . 1 . 1 129 129 LYS HG2 H 1 1.396 0.010 . . . . . . A 156 LYS HG2 . 34773 1 1635 . 1 . 1 129 129 LYS HG3 H 1 1.404 0.000 . . . . . . A 156 LYS HG3 . 34773 1 1636 . 1 . 1 129 129 LYS HD2 H 1 1.632 0.010 . . . . . . A 156 LYS HD2 . 34773 1 1637 . 1 . 1 129 129 LYS HD3 H 1 1.651 0.010 . . . . . . A 156 LYS HD3 . 34773 1 1638 . 1 . 1 129 129 LYS HE2 H 1 2.968 0.010 . . . . . . A 156 LYS HE2 . 34773 1 1639 . 1 . 1 129 129 LYS HE3 H 1 3.199 0.010 . . . . . . A 156 LYS HE3 . 34773 1 1640 . 1 . 1 129 129 LYS C C 13 177.221 0.000 . . . . . . A 156 LYS C . 34773 1 1641 . 1 . 1 129 129 LYS CA C 13 56.533 0.000 . . . . . . A 156 LYS CA . 34773 1 1642 . 1 . 1 129 129 LYS CB C 13 32.865 0.000 . . . . . . A 156 LYS CB . 34773 1 1643 . 1 . 1 129 129 LYS CG C 13 24.675 0.000 . . . . . . A 156 LYS CG . 34773 1 1644 . 1 . 1 129 129 LYS CD C 13 29.075 0.000 . . . . . . A 156 LYS CD . 34773 1 1645 . 1 . 1 129 129 LYS CE C 13 42.186 0.010 . . . . . . A 156 LYS CE . 34773 1 1646 . 1 . 1 129 129 LYS N N 15 121.666 0.000 . . . . . . A 156 LYS N . 34773 1 1647 . 1 . 1 130 130 GLY H H 1 8.435 0.000 . . . . . . A 157 GLY H . 34773 1 1648 . 1 . 1 130 130 GLY HA2 H 1 3.887 0.000 . . . . . . A 157 GLY HA2 . 34773 1 1649 . 1 . 1 130 130 GLY HA3 H 1 3.977 0.010 . . . . . . A 157 GLY HA3 . 34773 1 1650 . 1 . 1 130 130 GLY C C 13 173.894 0.000 . . . . . . A 157 GLY C . 34773 1 1651 . 1 . 1 130 130 GLY CA C 13 45.310 0.000 . . . . . . A 157 GLY CA . 34773 1 1652 . 1 . 1 130 130 GLY N N 15 109.388 0.000 . . . . . . A 157 GLY N . 34773 1 1653 . 1 . 1 131 131 LYS H H 1 8.028 0.000 . . . . . . A 158 LYS H . 34773 1 1654 . 1 . 1 131 131 LYS HA H 1 4.277 0.010 . . . . . . A 158 LYS HA . 34773 1 1655 . 1 . 1 131 131 LYS HB2 H 1 1.690 0.010 . . . . . . A 158 LYS HB2 . 34773 1 1656 . 1 . 1 131 131 LYS HB3 H 1 1.749 0.010 . . . . . . A 158 LYS HB3 . 34773 1 1657 . 1 . 1 131 131 LYS HG2 H 1 0.756 0.010 . . . . . . A 158 LYS HG2 . 34773 1 1658 . 1 . 1 131 131 LYS HG3 H 1 1.393 0.000 . . . . . . A 158 LYS HG3 . 34773 1 1659 . 1 . 1 131 131 LYS HD2 H 1 1.417 0.010 . . . . . . A 158 LYS HD2 . 34773 1 1660 . 1 . 1 131 131 LYS HD3 H 1 1.663 0.010 . . . . . . A 158 LYS HD3 . 34773 1 1661 . 1 . 1 131 131 LYS HE2 H 1 2.669 0.010 . . . . . . A 158 LYS HE2 . 34773 1 1662 . 1 . 1 131 131 LYS HE3 H 1 2.757 0.010 . . . . . . A 158 LYS HE3 . 34773 1 1663 . 1 . 1 131 131 LYS C C 13 175.698 0.000 . . . . . . A 158 LYS C . 34773 1 1664 . 1 . 1 131 131 LYS CA C 13 56.357 0.000 . . . . . . A 158 LYS CA . 34773 1 1665 . 1 . 1 131 131 LYS CB C 13 32.998 0.000 . . . . . . A 158 LYS CB . 34773 1 1666 . 1 . 1 131 131 LYS CG C 13 24.674 0.000 . . . . . . A 158 LYS CG . 34773 1 1667 . 1 . 1 131 131 LYS CD C 13 29.151 0.000 . . . . . . A 158 LYS CD . 34773 1 1668 . 1 . 1 131 131 LYS CE C 13 43.579 0.010 . . . . . . A 158 LYS CE . 34773 1 1669 . 1 . 1 131 131 LYS N N 15 121.053 0.000 . . . . . . A 158 LYS N . 34773 1 1670 . 1 . 1 132 132 ARG H H 1 7.988 0.000 . . . . . . A 159 ARG H . 34773 1 1671 . 1 . 1 132 132 ARG HA H 1 4.116 0.000 . . . . . . A 159 ARG HA . 34773 1 1672 . 1 . 1 132 132 ARG HB2 H 1 1.702 0.000 . . . . . . A 159 ARG HB2 . 34773 1 1673 . 1 . 1 132 132 ARG HB3 H 1 1.836 0.000 . . . . . . A 159 ARG HB3 . 34773 1 1674 . 1 . 1 132 132 ARG HG2 H 1 1.571 0.000 . . . . . . A 159 ARG HG2 . 34773 1 1675 . 1 . 1 132 132 ARG HG3 H 1 1.584 0.010 . . . . . . A 159 ARG HG3 . 34773 1 1676 . 1 . 1 132 132 ARG HD2 H 1 3.119 0.000 . . . . . . A 159 ARG HD2 . 34773 1 1677 . 1 . 1 132 132 ARG HD3 H 1 3.167 0.010 . . . . . . A 159 ARG HD3 . 34773 1 1678 . 1 . 1 132 132 ARG HE H 1 4.474 0.010 . . . . . . A 159 ARG HE . 34773 1 1679 . 1 . 1 132 132 ARG C C 13 178.204 0.010 . . . . . . A 159 ARG C . 34773 1 1680 . 1 . 1 132 132 ARG CA C 13 57.455 0.000 . . . . . . A 159 ARG CA . 34773 1 1681 . 1 . 1 132 132 ARG CB C 13 31.536 0.000 . . . . . . A 159 ARG CB . 34773 1 1682 . 1 . 1 132 132 ARG CG C 13 27.151 0.000 . . . . . . A 159 ARG CG . 34773 1 1683 . 1 . 1 132 132 ARG CD C 13 43.461 0.000 . . . . . . A 159 ARG CD . 34773 1 1684 . 1 . 1 132 132 ARG N N 15 127.691 0.000 . . . . . . A 159 ARG N . 34773 1 1685 . 2 . 2 1 1 VAL HA H 1 4.073 0.000 . . . . . . B 206 VAL HA . 34773 1 1686 . 2 . 2 1 1 VAL HB H 1 2.013 0.000 . . . . . . B 206 VAL HB . 34773 1 1687 . 2 . 2 1 1 VAL HG11 H 1 1.017 0.002 . . . . . . B 206 VAL HG11 . 34773 1 1688 . 2 . 2 1 1 VAL HG12 H 1 1.017 0.002 . . . . . . B 206 VAL HG12 . 34773 1 1689 . 2 . 2 1 1 VAL HG13 H 1 1.017 0.002 . . . . . . B 206 VAL HG13 . 34773 1 1690 . 2 . 2 1 1 VAL HG21 H 1 0.935 0.001 . . . . . . B 206 VAL HG21 . 34773 1 1691 . 2 . 2 1 1 VAL HG22 H 1 0.935 0.001 . . . . . . B 206 VAL HG22 . 34773 1 1692 . 2 . 2 1 1 VAL HG23 H 1 0.935 0.001 . . . . . . B 206 VAL HG23 . 34773 1 1693 . 2 . 2 2 2 HYP HA H 1 4.546 0.000 . . . . . . B 207 HYP HA . 34773 1 1694 . 2 . 2 2 2 HYP HB2 H 1 1.783 0.000 . . . . . . B 207 HYP HB2 . 34773 1 1695 . 2 . 2 2 2 HYP HB3 H 1 2.267 0.002 . . . . . . B 207 HYP HB3 . 34773 1 1696 . 2 . 2 2 2 HYP HD22 H 1 3.494 0.000 . . . . . . B 207 HYP HD22 . 34773 1 1697 . 2 . 2 2 2 HYP HD23 H 1 3.778 0.001 . . . . . . B 207 HYP HD23 . 34773 1 1698 . 2 . 2 2 2 HYP HG H 1 4.511 0.000 . . . . . . B 207 HYP HG . 34773 1 1699 . 2 . 2 3 3 ILE H H 1 8.315 0.000 . . . . . . B 208 ILE H . 34773 1 1700 . 2 . 2 3 3 ILE HA H 1 4.767 0.000 . . . . . . B 208 ILE HA . 34773 1 1701 . 2 . 2 3 3 ILE HB H 1 2.009 0.001 . . . . . . B 208 ILE HB . 34773 1 1702 . 2 . 2 3 3 ILE HG13 H 1 1.777 0.000 . . . . . . B 208 ILE HG13 . 34773 1 1703 . 2 . 2 3 3 ILE HG21 H 1 0.867 0.002 . . . . . . B 208 ILE HG21 . 34773 1 1704 . 2 . 2 3 3 ILE HG22 H 1 0.867 0.002 . . . . . . B 208 ILE HG22 . 34773 1 1705 . 2 . 2 3 3 ILE HG23 H 1 0.867 0.002 . . . . . . B 208 ILE HG23 . 34773 1 1706 . 2 . 2 3 3 ILE HD11 H 1 0.834 0.006 . . . . . . B 208 ILE HD11 . 34773 1 1707 . 2 . 2 3 3 ILE HD12 H 1 0.834 0.006 . . . . . . B 208 ILE HD12 . 34773 1 1708 . 2 . 2 3 3 ILE HD13 H 1 0.834 0.006 . . . . . . B 208 ILE HD13 . 34773 1 1709 . 2 . 2 4 4 ILE H H 1 9.247 0.000 . . . . . . B 209 ILE H . 34773 1 1710 . 2 . 2 4 4 ILE HA H 1 4.475 0.000 . . . . . . B 209 ILE HA . 34773 1 1711 . 2 . 2 4 4 ILE HB H 1 1.704 0.000 . . . . . . B 209 ILE HB . 34773 1 1712 . 2 . 2 4 4 ILE HG12 H 1 1.015 0.003 . . . . . . B 209 ILE HG12 . 34773 1 1713 . 2 . 2 4 4 ILE HG13 H 1 1.329 0.003 . . . . . . B 209 ILE HG13 . 34773 1 1714 . 2 . 2 4 4 ILE HG21 H 1 0.809 0.000 . . . . . . B 209 ILE HG21 . 34773 1 1715 . 2 . 2 4 4 ILE HG22 H 1 0.809 0.000 . . . . . . B 209 ILE HG22 . 34773 1 1716 . 2 . 2 4 4 ILE HG23 H 1 0.809 0.000 . . . . . . B 209 ILE HG23 . 34773 1 1717 . 2 . 2 4 4 ILE HD11 H 1 0.736 0.002 . . . . . . B 209 ILE HD11 . 34773 1 1718 . 2 . 2 4 4 ILE HD12 H 1 0.736 0.002 . . . . . . B 209 ILE HD12 . 34773 1 1719 . 2 . 2 4 4 ILE HD13 H 1 0.736 0.002 . . . . . . B 209 ILE HD13 . 34773 1 1720 . 2 . 2 5 5 TYR H H 1 8.858 0.001 . . . . . . B 210 TYR H . 34773 1 1721 . 2 . 2 5 5 TYR HA H 1 5.727 0.003 . . . . . . B 210 TYR HA . 34773 1 1722 . 2 . 2 5 5 TYR HB2 H 1 2.760 0.002 . . . . . . B 210 TYR HB2 . 34773 1 1723 . 2 . 2 5 5 TYR HB3 H 1 2.849 0.002 . . . . . . B 210 TYR HB3 . 34773 1 1724 . 2 . 2 5 5 TYR HD1 H 1 6.770 0.000 . . . . . . B 210 TYR HD1 . 34773 1 1725 . 2 . 2 5 5 TYR HD2 H 1 6.770 0.000 . . . . . . B 210 TYR HD2 . 34773 1 1726 . 2 . 2 5 5 TYR HE1 H 1 6.861 0.002 . . . . . . B 210 TYR HE1 . 34773 1 1727 . 2 . 2 5 5 TYR HE2 H 1 6.861 0.002 . . . . . . B 210 TYR HE2 . 34773 1 1728 . 2 . 2 6 6 LE1 H8 H 1 0.938 0.000 . . . . . . B 211 LE1 H8 . 34773 1 1729 . 2 . 2 6 6 LE1 H8A H 1 0.938 0.000 . . . . . . B 211 LE1 H8A . 34773 1 1730 . 2 . 2 6 6 LE1 H8B H 1 0.938 0.000 . . . . . . B 211 LE1 H8B . 34773 1 1731 . 2 . 2 6 6 LE1 H9 H 1 1.159 0.000 . . . . . . B 211 LE1 H9 . 34773 1 1732 . 2 . 2 6 6 LE1 H9A H 1 1.159 0.000 . . . . . . B 211 LE1 H9A . 34773 1 1733 . 2 . 2 6 6 LE1 H9B H 1 1.159 0.000 . . . . . . B 211 LE1 H9B . 34773 1 1734 . 2 . 2 6 6 LE1 HA H 1 4.419 0.001 . . . . . . B 211 LE1 HA . 34773 1 1735 . 2 . 2 6 6 LE1 HN H 1 8.738 0.001 . . . . . . B 211 LE1 HN . 34773 1 1736 . 2 . 2 7 7 ASN H H 1 7.833 0.000 . . . . . . B 212 ASN H . 34773 1 1737 . 2 . 2 7 7 ASN HA H 1 4.808 0.000 . . . . . . B 212 ASN HA . 34773 1 1738 . 2 . 2 7 7 ASN HB2 H 1 2.648 0.000 . . . . . . B 212 ASN HB2 . 34773 1 1739 . 2 . 2 7 7 ASN HB3 H 1 3.225 0.007 . . . . . . B 212 ASN HB3 . 34773 1 1740 . 2 . 2 7 7 ASN HD21 H 1 7.811 0.000 . . . . . . B 212 ASN HD21 . 34773 1 1741 . 2 . 2 7 7 ASN HD22 H 1 6.969 0.000 . . . . . . B 212 ASN HD22 . 34773 1 1742 . 2 . 2 8 8 ARG H H 1 8.504 0.000 . . . . . . B 213 ARG H . 34773 1 1743 . 2 . 2 8 8 ARG HA H 1 4.027 0.001 . . . . . . B 213 ARG HA . 34773 1 1744 . 2 . 2 8 8 ARG HB2 H 1 1.709 0.000 . . . . . . B 213 ARG HB2 . 34773 1 1745 . 2 . 2 8 8 ARG HB3 H 1 1.783 0.000 . . . . . . B 213 ARG HB3 . 34773 1 1746 . 2 . 2 8 8 ARG HG2 H 1 1.447 0.000 . . . . . . B 213 ARG HG2 . 34773 1 1747 . 2 . 2 8 8 ARG HG3 H 1 1.579 0.000 . . . . . . B 213 ARG HG3 . 34773 1 1748 . 2 . 2 8 8 ARG HD2 H 1 3.201 0.000 . . . . . . B 213 ARG HD2 . 34773 1 1749 . 2 . 2 8 8 ARG HD3 H 1 3.201 0.000 . . . . . . B 213 ARG HD3 . 34773 1 1750 . 2 . 2 9 9 DAB HA H 1 4.337 0.005 . . . . . . B 214 DAB HA . 34773 1 1751 . 2 . 2 9 9 DAB HB2 H 1 2.320 0.000 . . . . . . B 214 DAB HB2 . 34773 1 1752 . 2 . 2 9 9 DAB HB3 H 1 2.619 0.001 . . . . . . B 214 DAB HB3 . 34773 1 1753 . 2 . 2 9 9 DAB HG2 H 1 3.140 0.001 . . . . . . B 214 DAB HG2 . 34773 1 1754 . 2 . 2 9 9 DAB HG3 H 1 3.231 0.000 . . . . . . B 214 DAB HG3 . 34773 1 1755 . 2 . 2 10 10 THR H H 1 8.323 0.000 . . . . . . B 215 THR H . 34773 1 1756 . 2 . 2 10 10 THR HA H 1 4.395 0.000 . . . . . . B 215 THR HA . 34773 1 1757 . 2 . 2 10 10 THR HB H 1 4.339 0.000 . . . . . . B 215 THR HB . 34773 1 1758 . 2 . 2 10 10 THR HG21 H 1 1.235 0.002 . . . . . . B 215 THR HG21 . 34773 1 1759 . 2 . 2 10 10 THR HG22 H 1 1.235 0.002 . . . . . . B 215 THR HG22 . 34773 1 1760 . 2 . 2 10 10 THR HG23 H 1 1.235 0.002 . . . . . . B 215 THR HG23 . 34773 1 1761 . 2 . 2 11 11 4FO H H 1 8.393 0.000 . . . . . . B 216 4FO H . 34773 1 1762 . 2 . 2 11 11 4FO HA H 1 4.395 0.001 . . . . . . B 216 4FO HA . 34773 1 1763 . 2 . 2 11 11 4FO HB2 H 1 2.082 0.000 . . . . . . B 216 4FO HB2 . 34773 1 1764 . 2 . 2 11 11 4FO HB3 H 1 2.144 0.001 . . . . . . B 216 4FO HB3 . 34773 1 1765 . 2 . 2 11 11 4FO HG2 H 1 2.937 0.005 . . . . . . B 216 4FO HG2 . 34773 1 1766 . 2 . 2 11 11 4FO HG3 H 1 3.085 0.005 . . . . . . B 216 4FO HG3 . 34773 1 1767 . 2 . 2 12 12 LYS H H 1 7.870 0.001 . . . . . . B 217 LYS H . 34773 1 1768 . 2 . 2 12 12 LYS HA H 1 4.511 0.000 . . . . . . B 217 LYS HA . 34773 1 1769 . 2 . 2 12 12 LYS HB2 H 1 1.732 0.000 . . . . . . B 217 LYS HB2 . 34773 1 1770 . 2 . 2 12 12 LYS HB3 H 1 1.850 0.000 . . . . . . B 217 LYS HB3 . 34773 1 1771 . 2 . 2 12 12 LYS HG2 H 1 1.324 0.000 . . . . . . B 217 LYS HG2 . 34773 1 1772 . 2 . 2 12 12 LYS HG3 H 1 1.404 0.000 . . . . . . B 217 LYS HG3 . 34773 1 1773 . 2 . 2 12 12 LYS HD2 H 1 1.643 0.000 . . . . . . B 217 LYS HD2 . 34773 1 1774 . 2 . 2 12 12 LYS HD3 H 1 1.643 0.000 . . . . . . B 217 LYS HD3 . 34773 1 1775 . 2 . 2 12 12 LYS HE2 H 1 2.979 0.000 . . . . . . B 217 LYS HE2 . 34773 1 1776 . 2 . 2 12 12 LYS HE3 H 1 2.979 0.000 . . . . . . B 217 LYS HE3 . 34773 1 1777 . 2 . 2 13 13 CYS H H 1 8.937 0.000 . . . . . . B 218 CYS H . 34773 1 1778 . 2 . 2 13 13 CYS HA H 1 5.924 0.003 . . . . . . B 218 CYS HA . 34773 1 1779 . 2 . 2 13 13 CYS HB2 H 1 2.699 0.002 . . . . . . B 218 CYS HB2 . 34773 1 1780 . 2 . 2 13 13 CYS HB3 H 1 2.900 0.000 . . . . . . B 218 CYS HB3 . 34773 1 1781 . 2 . 2 14 14 DAB H H 1 9.479 0.001 . . . . . . B 219 DAB H . 34773 1 1782 . 2 . 2 14 14 DAB HA H 1 4.551 0.002 . . . . . . B 219 DAB HA . 34773 1 1783 . 2 . 2 14 14 DAB HB2 H 1 1.704 0.000 . . . . . . B 219 DAB HB2 . 34773 1 1784 . 2 . 2 14 14 DAB HB3 H 1 1.943 0.004 . . . . . . B 219 DAB HB3 . 34773 1 1785 . 2 . 2 14 14 DAB HG2 H 1 2.963 0.002 . . . . . . B 219 DAB QG . 34773 1 1786 . 2 . 2 14 14 DAB HG3 H 1 2.963 0.002 . . . . . . B 219 DAB QG . 34773 1 1787 . 2 . 2 15 15 DAB H H 1 8.320 0.000 . . . . . . B 220 DAB H . 34773 1 1788 . 2 . 2 15 15 DAB HA H 1 5.500 0.000 . . . . . . B 220 DAB HA . 34773 1 1789 . 2 . 2 15 15 DAB HB2 H 1 1.950 0.002 . . . . . . B 220 DAB HB2 . 34773 1 1790 . 2 . 2 15 15 DAB HB3 H 1 2.057 0.004 . . . . . . B 220 DAB HB3 . 34773 1 1791 . 2 . 2 15 15 DAB HG2 H 1 2.911 0.003 . . . . . . B 220 DAB QG . 34773 1 1792 . 2 . 2 15 15 DAB HG3 H 1 2.911 0.003 . . . . . . B 220 DAB QG . 34773 1 1793 . 2 . 2 15 15 DAB HD1 H 1 3.129 0.000 . . . . . . B 220 DAB QD . 34773 1 1794 . 2 . 2 15 15 DAB HD2 H 1 3.129 0.000 . . . . . . B 220 DAB QD . 34773 1 1795 . 2 . 2 16 16 TYR H H 1 9.371 0.001 . . . . . . B 221 TYR H . 34773 1 1796 . 2 . 2 16 16 TYR HA H 1 4.650 0.005 . . . . . . B 221 TYR HA . 34773 1 1797 . 2 . 2 16 16 TYR HB2 H 1 2.664 0.004 . . . . . . B 221 TYR HB2 . 34773 1 1798 . 2 . 2 16 16 TYR HB3 H 1 3.224 0.005 . . . . . . B 221 TYR HB3 . 34773 1 1799 . 2 . 2 16 16 TYR HD1 H 1 7.046 0.002 . . . . . . B 221 TYR HD1 . 34773 1 1800 . 2 . 2 16 16 TYR HD2 H 1 7.046 0.002 . . . . . . B 221 TYR HD2 . 34773 1 1801 . 2 . 2 16 16 TYR HE1 H 1 6.681 0.002 . . . . . . B 221 TYR HE1 . 34773 1 1802 . 2 . 2 16 16 TYR HE2 H 1 6.681 0.002 . . . . . . B 221 TYR HE2 . 34773 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 34773 _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 6 3.159 6.949 113.272 1 T 3.368e+05 0.00e+00 a 0 - - - 7 2.863 6.949 113.341 1 T 6.218e+05 0.00e+00 a 0 - - - 8 2.343 6.958 113.453 1 T 9.155e+05 0.00e+00 a 0 - - - 10 2.052 6.960 113.233 1 T 4.051e+05 0.00e+00 a 0 - - - 11 1.831 6.960 112.937 1 T 3.443e+05 0.00e+00 a 0 - - - 18 7.603 6.956 113.458 1 T 8.458e+06 0.00e+00 a 0 - - - 19 4.753 7.386 111.621 1 T 1.503e+06 0.00e+00 a 0 - - - 22 2.247 7.363 111.506 1 T 9.370e+05 0.00e+00 a 0 - - - 23 2.005 7.386 111.597 1 T 1.013e+06 0.00e+00 a 0 - - - 25 0.842 7.369 111.459 1 T 3.510e+05 0.00e+00 a 0 - - - 27 6.810 7.368 111.572 1 T 1.078e+07 0.00e+00 a 0 - - - 31 2.382 7.117 110.898 1 T 6.897e+05 0.00e+00 a 0 - - - 32 2.116 7.116 110.894 1 T 7.072e+05 0.00e+00 a 0 - - - 34 1.782 7.117 110.901 1 T 4.959e+05 0.00e+00 a 0 - - - 35 1.134 7.124 110.709 1 T 1.849e+05 0.00e+00 a 0 - - - 37 1.000 7.146 110.740 1 T 2.120e+05 0.00e+00 a 0 - - - 38 0.833 7.117 110.955 1 T 4.314e+05 0.00e+00 a 0 - - - 39 6.579 7.111 111.423 1 T 9.152e+05 0.00e+00 a 0 - - - 40 4.748 8.114 113.085 1 T 1.077e+07 0.00e+00 a 0 - - - 41 4.283 8.113 113.109 1 T 1.358e+06 0.00e+00 a 0 - - - 42 2.626 8.116 113.088 1 T 5.610e+05 0.00e+00 a 0 - - - 43 1.149 8.113 113.098 1 T 8.610e+05 0.00e+00 a 0 - - - 47 4.757 8.418 111.258 1 T 6.319e+06 0.00e+00 a 0 - - - 48 4.292 8.416 111.236 1 T 6.492e+05 0.00e+00 a 0 - - - 49 3.951 8.422 111.262 1 T 6.674e+05 0.00e+00 a 0 - - - 53 4.753 6.913 112.842 1 T 2.635e+06 0.00e+00 a 0 - - - 54 4.368 6.960 112.873 1 T 4.007e+05 0.00e+00 a 0 - - - 55 4.286 6.915 112.822 1 T 2.793e+05 0.00e+00 a 0 - - - 57 2.751 6.912 112.896 1 T 3.529e+05 0.00e+00 a 0 - - - 58 7.834 6.960 112.801 1 T 4.446e+05 0.00e+00 a 0 - - - 59 4.909 8.697 118.755 1 T 1.574e+06 0.00e+00 a 0 - - - 61 4.740 8.651 118.422 1 T 1.224e+06 0.00e+00 a 0 - - - 63 4.710 8.712 118.348 1 T 1.402e+06 0.00e+00 a 0 - - - 64 4.559 8.697 118.753 1 T 2.090e+06 0.00e+00 a 0 - - - 65 4.326 8.651 118.385 1 T 1.568e+06 0.00e+00 a 0 - - - 67 3.843 8.696 118.754 1 T 1.963e+06 0.00e+00 a 0 - - - 71 2.749 8.690 118.841 1 T 3.060e+05 0.00e+00 a 0 - - - 74 1.991 8.650 118.376 1 T 1.571e+06 0.00e+00 a 0 - - - 76 1.770 8.685 118.606 1 T 1.473e+06 0.00e+00 a 0 - - - 77 1.670 8.695 118.763 1 T 1.736e+06 0.00e+00 a 0 - - - 78 1.474 8.651 118.380 1 T 2.470e+06 0.00e+00 a 0 - - - 79 1.384 8.696 118.720 1 T 1.548e+06 0.00e+00 a 0 - - - 82 0.745 8.648 118.365 1 T 1.918e+05 0.00e+00 a 0 - - - 85 5.292 8.654 118.384 1 T 1.261e+06 0.00e+00 a 0 - - - 87 9.182 8.650 118.392 1 T 1.652e+06 0.00e+00 a 0 - - - 88 4.754 8.085 107.143 1 T 2.531e+06 0.00e+00 a 0 - - - 89 4.495 8.080 107.005 1 T 1.200e+06 0.00e+00 a 0 - - - 90 3.926 8.081 107.027 1 T 3.022e+06 0.00e+00 a 0 - - - 92 3.073 8.080 107.124 1 T 3.045e+05 0.00e+00 a 0 - - - 93 2.714 8.086 106.992 1 T 3.928e+05 0.00e+00 a 0 - - - 94 2.354 8.082 107.061 1 T 5.011e+05 0.00e+00 a 0 - - - 95 2.131 8.081 107.159 1 T 4.943e+05 0.00e+00 a 0 - - - 96 1.794 8.080 107.115 1 T 3.007e+05 0.00e+00 a 0 - - - 97 1.761 8.136 107.261 1 T 2.063e+05 0.00e+00 a 0 - - - 98 1.257 8.085 107.071 1 T 3.339e+05 0.00e+00 a 0 - - - 99 0.754 8.086 107.106 1 T 1.545e+05 0.00e+00 a 0 - - - 100 7.670 8.082 107.016 1 T 2.207e+06 0.00e+00 a 0 - - - 101 8.367 8.082 107.109 1 T 3.365e+05 0.00e+00 a 0 - - - 102 4.928 9.160 124.828 1 T 2.416e+06 0.00e+00 a 0 - - - 103 4.679 9.144 124.675 1 T 5.908e+05 0.00e+00 a 0 - - - 105 3.119 9.155 124.837 1 T 4.773e+05 0.00e+00 a 0 - - - 106 2.349 9.179 124.702 1 T 3.187e+05 0.00e+00 a 0 - - - 107 2.341 9.167 124.551 1 T 3.527e+05 0.00e+00 a 0 - - - 108 1.968 9.210 125.230 1 T 2.055e+05 0.00e+00 a 0 - - - 109 1.891 9.159 124.835 1 T 7.137e+05 0.00e+00 a 0 - - - 110 1.557 9.159 124.806 1 T 4.913e+05 0.00e+00 a 0 - - - 111 1.543 9.107 124.473 1 T 4.891e+05 0.00e+00 a 0 - - - 112 0.784 9.159 124.818 1 T 1.245e+06 0.00e+00 a 0 - - - 113 0.381 9.162 124.852 1 T 1.541e+06 0.00e+00 a 0 - - - 116 5.404 9.161 124.850 1 T 5.468e+05 0.00e+00 a 0 - - - 117 9.669 9.153 124.825 1 T 3.235e+05 0.00e+00 a 0 - - - 118 4.788 8.420 112.206 1 T 3.804e+05 0.00e+00 a 0 - - - 122 3.154 8.372 112.358 1 T 3.851e+05 0.00e+00 a 0 - - - 123 2.694 8.369 112.308 1 T 3.309e+05 0.00e+00 a 0 - - - 124 1.992 8.373 112.293 1 T 4.820e+05 0.00e+00 a 0 - - - 125 1.920 8.318 112.140 1 T 1.601e+05 0.00e+00 a 0 - - - 126 1.605 8.374 112.189 1 T 2.504e+05 0.00e+00 a 0 - - - 127 1.088 8.372 112.360 1 T 7.681e+05 0.00e+00 a 0 - - - 128 0.798 8.370 112.421 1 T 7.146e+05 0.00e+00 a 0 - - - 129 -0.038 8.405 112.461 1 T 2.621e+05 0.00e+00 a 0 - - - 130 6.867 8.369 112.392 1 T 4.324e+05 0.00e+00 a 0 - - - 131 5.063 8.371 112.338 1 T 3.304e+06 0.00e+00 a 0 - - - 132 9.686 8.372 112.269 1 T 3.063e+05 0.00e+00 a 0 - - - 133 8.945 8.372 112.278 1 T 1.708e+05 0.00e+00 a 0 - - - 136 2.097 6.690 109.343 1 T 2.884e+05 0.00e+00 a 0 - - - 137 1.836 6.704 109.268 1 T 3.785e+05 0.00e+00 a 0 - - - 138 0.836 6.698 109.364 1 T 5.767e+05 0.00e+00 a 0 - - - 139 7.286 6.701 109.324 1 T 2.076e+06 0.00e+00 a 0 - - - 140 4.756 8.435 109.323 1 T 5.666e+06 0.00e+00 a 0 - - - 141 4.249 8.428 109.212 1 T 2.783e+05 0.00e+00 a 0 - - - 142 3.885 8.435 109.326 1 T 7.082e+05 0.00e+00 a 0 - - - 143 -0.702 8.428 109.429 1 T 1.048e+05 0.00e+00 a 0 - - - 144 4.561 8.718 124.369 1 T 2.241e+06 0.00e+00 a 0 - - - 147 1.790 8.716 124.377 1 T 1.047e+06 0.00e+00 a 0 - - - 148 1.540 8.718 124.329 1 T 7.656e+05 0.00e+00 a 0 - - - 149 0.930 8.722 124.313 1 T 8.384e+05 0.00e+00 a 0 - - - 150 0.702 8.717 124.315 1 T 1.927e+06 0.00e+00 a 0 - - - 155 9.596 8.718 124.401 1 T 5.448e+05 0.00e+00 a 0 - - - 158 4.961 8.090 125.839 1 T 1.590e+06 0.00e+00 a 0 - - - 159 4.514 8.087 126.000 1 T 4.368e+05 0.00e+00 a 0 - - - 160 2.577 8.093 125.886 1 T 2.766e+05 0.00e+00 a 0 - - - 161 1.418 8.090 125.794 1 T 7.557e+05 0.00e+00 a 0 - - - 162 0.958 8.093 125.800 1 T 5.236e+05 0.00e+00 a 0 - - - 163 0.846 8.105 125.466 1 T 2.485e+05 0.00e+00 a 0 - - - 164 0.444 8.091 125.870 1 T 8.147e+05 0.00e+00 a 0 - - - 166 5.203 8.093 125.851 1 T 5.199e+05 0.00e+00 a 0 - - - 169 8.562 8.091 125.868 1 T 6.012e+05 0.00e+00 a 0 - - - 170 4.760 8.500 121.307 1 T 1.527e+06 0.00e+00 a 0 - - - 171 4.287 8.506 121.337 1 T 7.176e+05 0.00e+00 a 0 - - - 172 2.329 8.508 121.252 1 T 4.259e+05 0.00e+00 a 0 - - - 173 1.808 8.505 121.240 1 T 1.886e+06 0.00e+00 a 0 - - - 177 0.634 8.504 121.208 1 T 7.886e+05 0.00e+00 a 0 - - - 179 5.371 8.507 121.279 1 T 1.459e+06 0.00e+00 a 0 - - - 180 9.033 8.507 121.259 1 T 6.412e+05 0.00e+00 a 0 - - - 183 8.803 8.504 121.401 1 T 3.837e+05 0.00e+00 a 0 - - - 184 4.749 8.285 122.453 1 T 8.414e+06 0.00e+00 a 0 - - - 185 4.543 8.251 122.572 1 T 4.594e+06 0.00e+00 a 0 - - - 186 4.286 8.284 122.409 1 T 3.761e+06 0.00e+00 a 0 - - - 192 2.563 8.284 122.430 1 T 2.951e+06 0.00e+00 a 0 - - - 193 2.116 8.247 122.626 1 T 1.400e+06 0.00e+00 a 0 - - - 194 1.583 8.248 122.464 1 T 8.708e+05 0.00e+00 a 0 - - - 195 1.130 8.283 122.384 1 T 4.996e+05 0.00e+00 a 0 - - - 197 0.765 8.249 122.517 1 T 1.394e+06 0.00e+00 a 0 - - - 198 0.557 8.246 122.660 1 T 1.062e+06 0.00e+00 a 0 - - - 199 0.292 8.247 122.528 1 T 4.720e+05 0.00e+00 a 0 - - - 204 7.533 8.254 122.499 1 T 2.244e+05 0.00e+00 a 0 - - - 205 5.408 8.248 122.684 1 T 4.463e+05 0.00e+00 a 0 - - - 206 5.050 8.268 122.581 1 T 2.001e+05 0.00e+00 a 0 - - - 208 9.087 8.245 122.609 1 T 6.291e+05 0.00e+00 a 0 - - - 212 2.135 7.261 109.459 1 T 3.703e+05 0.00e+00 a 0 - - - 213 2.112 7.289 109.200 1 T 5.027e+05 0.00e+00 a 0 - - - 214 1.809 7.289 109.138 1 T 5.682e+05 0.00e+00 a 0 - - - 215 0.876 7.253 109.569 1 T 2.051e+05 0.00e+00 a 0 - - - 216 0.841 7.286 109.256 1 T 6.162e+05 0.00e+00 a 0 - - - 217 6.687 7.287 109.314 1 T 2.347e+06 0.00e+00 a 0 - - - 218 4.468 8.713 118.134 1 T 5.589e+05 0.00e+00 a 0 - - - 219 3.334 8.717 118.206 1 T 8.606e+05 0.00e+00 a 0 - - - 220 3.095 8.712 118.198 1 T 1.011e+06 0.00e+00 a 0 - - - 222 2.372 8.716 118.203 1 T 1.009e+06 0.00e+00 a 0 - - - 223 2.123 8.719 118.242 1 T 1.018e+06 0.00e+00 a 0 - - - 224 1.793 8.714 118.232 1 T 1.338e+06 0.00e+00 a 0 - - - 225 1.459 8.717 118.203 1 T 1.744e+06 0.00e+00 a 0 - - - 226 1.418 8.774 118.239 1 T 1.697e+06 0.00e+00 a 0 - - - 227 0.953 8.774 118.202 1 T 6.279e+05 0.00e+00 a 0 - - - 228 0.634 8.775 118.168 1 T 8.883e+05 0.00e+00 a 0 - 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- - 1524 2.389 7.813 124.588 1 T 2.091e+06 0.00e+00 a 0 - - - 1525 2.083 7.814 124.593 1 T 1.878e+06 0.00e+00 a 0 - - - 1530 4.919 9.687 124.849 1 T 7.953e+05 0.00e+00 a 0 - - - 1531 4.312 9.686 124.877 1 T 3.716e+06 0.00e+00 a 0 - - - 1532 3.692 9.686 124.884 1 T 1.737e+06 0.00e+00 a 0 - - - 1534 2.894 9.685 124.857 1 T 8.158e+05 0.00e+00 a 0 - - - 1535 2.578 9.684 124.864 1 T 7.115e+05 0.00e+00 a 0 - - - 1537 0.782 9.685 124.811 1 T 3.959e+05 0.00e+00 a 0 - - - 1539 9.093 9.689 124.731 1 T 1.873e+05 0.00e+00 a 0 - - - 1540 8.955 9.679 124.806 1 T 1.744e+05 0.00e+00 a 0 - - - 1541 8.599 9.686 124.898 1 T 8.715e+05 0.00e+00 a 0 - - - 1542 8.335 9.687 124.891 1 T 6.568e+05 0.00e+00 a 0 - - - 1543 5.839 9.669 124.616 1 T 1.683e+05 0.00e+00 a 0 - - - 1544 5.211 9.687 124.751 1 T 2.294e+05 0.00e+00 a 0 - - - 1545 4.751 6.607 112.228 1 T 7.989e+05 0.00e+00 a 0 - - - 1546 4.005 6.595 111.844 1 T 1.947e+05 0.00e+00 a 0 - - - 1548 2.369 6.602 112.204 1 T 7.462e+05 0.00e+00 a 0 - - - 1551 7.655 6.604 112.227 1 T 5.623e+06 0.00e+00 a 0 - - - 1553 1.289 8.510 118.845 1 T 1.948e+05 0.00e+00 a 0 - - - 1554 4.789 8.653 124.102 1 T 3.556e+06 0.00e+00 a 0 - - - 1555 2.065 8.651 124.135 1 T 1.102e+06 0.00e+00 a 0 - - - 1556 1.788 8.656 124.129 1 T 9.706e+05 0.00e+00 a 0 - - - 1557 1.544 8.659 124.142 1 T 5.220e+05 0.00e+00 a 0 - - - 1561 2.246 8.996 120.883 1 T 8.652e+05 0.00e+00 a 0 - - - 1562 2.030 8.996 120.893 1 T 8.745e+05 0.00e+00 a 0 - - - 1563 1.592 8.996 120.913 1 T 1.137e+06 0.00e+00 a 0 - - - 1564 1.277 8.984 120.777 1 T 3.524e+05 0.00e+00 a 0 - - - 1567 5.297 8.994 120.892 1 T 2.806e+06 0.00e+00 a 0 - - - 1568 9.472 8.991 120.902 1 T 7.613e+05 0.00e+00 a 0 - - - 1569 4.754 7.853 115.093 1 T 3.561e+06 0.00e+00 a 0 - - - 1570 4.496 7.852 115.068 1 T 1.122e+06 0.00e+00 a 0 - - - 1571 4.307 7.853 115.108 1 T 8.004e+05 0.00e+00 a 0 - - - 1573 3.070 7.852 115.058 1 T 5.331e+05 0.00e+00 a 0 - - - 1574 2.698 7.852 115.077 1 T 1.056e+06 0.00e+00 a 0 - - - 1575 2.339 7.815 115.341 1 T 2.260e+05 0.00e+00 a 0 - - - 1576 2.334 7.856 115.110 1 T 5.232e+05 0.00e+00 a 0 - - - 1578 2.146 7.851 115.112 1 T 6.411e+05 0.00e+00 a 0 - - - 1580 4.597 8.776 118.236 1 T 1.961e+06 0.00e+00 a 0 - - - 1581 3.854 8.778 118.273 1 T 4.071e+05 0.00e+00 a 0 - - - 1582 2.180 8.777 118.225 1 T 2.039e+06 0.00e+00 a 0 - - - 1583 7.545 8.782 118.308 1 T 2.511e+05 0.00e+00 a 0 - - - 1584 7.265 8.776 118.248 1 T 1.332e+06 0.00e+00 a 0 - - - 1585 9.049 8.777 118.235 1 T 3.993e+05 0.00e+00 a 0 - - - 1586 7.176 6.892 112.315 1 T -3.634e+04 0.00e+00 a 0 - - - 1588 4.767 7.657 120.585 1 T 1.737e+06 0.00e+00 a 0 - - - 1589 4.493 7.660 120.457 1 T 3.909e+05 0.00e+00 a 0 - - - 1590 4.009 7.656 120.541 1 T 1.105e+06 0.00e+00 a 0 - - - 1591 3.907 7.655 120.549 1 T 1.079e+06 0.00e+00 a 0 - - - 1594 2.334 7.659 120.573 1 T 9.181e+05 0.00e+00 a 0 - - - 1595 2.094 7.657 120.529 1 T 7.198e+05 0.00e+00 a 0 - - - 1596 1.741 7.658 120.550 1 T 3.474e+06 0.00e+00 a 0 - - - 1597 1.263 7.658 120.562 1 T 2.365e+06 0.00e+00 a 0 - - - 1598 0.984 7.654 120.575 1 T 2.666e+05 0.00e+00 a 0 - - - 1601 7.340 7.613 120.488 1 T 2.314e+05 0.00e+00 a 0 - - - 1604 8.090 7.658 120.550 1 T 1.713e+06 0.00e+00 a 0 - - - 1605 4.752 8.270 120.414 1 T 1.081e+07 0.00e+00 a 0 - - - 1607 3.943 8.270 120.384 1 T 1.379e+06 0.00e+00 a 0 - - - 1609 2.617 8.269 120.396 1 T 1.140e+06 0.00e+00 a 0 - - - 1611 7.966 8.220 120.841 1 T 2.469e+05 0.00e+00 a 0 - - - 1612 0.234 8.529 122.932 1 T 1.603e+05 0.00e+00 a 0 - - - 1613 8.296 8.548 122.570 1 T 4.915e+05 0.00e+00 a 0 - - - 1614 4.741 9.091 124.161 1 T 7.903e+05 0.00e+00 a 0 - - - 1615 4.720 9.113 124.311 1 T 7.855e+05 0.00e+00 a 0 - - - 1616 4.529 9.091 124.043 1 T 1.462e+06 0.00e+00 a 0 - - - 1617 4.116 9.106 124.315 1 T 4.765e+05 0.00e+00 a 0 - - - 1618 2.361 9.115 124.301 1 T 1.147e+06 0.00e+00 a 0 - - - 1619 2.023 9.087 124.046 1 T 6.887e+05 0.00e+00 a 0 - - - 1621 1.014 9.114 124.260 1 T 7.822e+05 0.00e+00 a 0 - - - 1623 0.769 9.115 124.366 1 T 6.276e+05 0.00e+00 a 0 - - - 1624 0.528 9.096 124.098 1 T 5.182e+05 0.00e+00 a 0 - - - 1626 0.318 9.090 124.113 1 T 8.846e+05 0.00e+00 a 0 - - - 1628 8.224 9.101 124.053 1 T 4.269e+05 0.00e+00 a 0 - - - 1634 5.044 9.115 124.362 1 T 2.070e+06 0.00e+00 a 0 - - - 1635 4.654 9.681 133.408 1 T 1.498e+06 0.00e+00 a 0 - - - 1639 1.488 9.683 133.435 1 T 1.338e+06 0.00e+00 a 0 - - - 1640 1.044 9.684 133.465 1 T 5.064e+05 0.00e+00 a 0 - - - 1641 0.736 9.679 133.453 1 T 1.118e+06 0.00e+00 a 0 - - - 1642 0.482 9.682 133.434 1 T 9.827e+05 0.00e+00 a 0 - - - 1643 9.320 9.684 133.370 1 T 4.264e+05 0.00e+00 a 0 - - - 1644 9.164 9.686 133.568 1 T 3.138e+05 0.00e+00 a 0 - - - 1647 9.022 9.676 133.464 1 T 2.530e+05 0.00e+00 a 0 - - - 1648 8.930 9.730 133.631 1 T 2.328e+05 0.00e+00 a 0 - - - 1649 8.939 9.677 133.355 1 T 2.362e+05 0.00e+00 a 0 - - - 1653 5.004 9.680 133.477 1 T 7.209e+05 0.00e+00 a 0 - - - 1654 4.964 9.329 125.773 1 T 4.932e+05 0.00e+00 a 0 - - - 1655 4.111 9.336 125.511 1 T 1.627e+05 0.00e+00 a 0 - - - 1656 1.336 9.327 125.715 1 T 1.233e+06 0.00e+00 a 0 - - - 1657 1.068 9.330 125.713 1 T 7.752e+05 0.00e+00 a 0 - - - 1658 0.666 9.329 125.665 1 T 5.630e+05 0.00e+00 a 0 - - - 1659 0.492 9.328 125.778 1 T 5.621e+05 0.00e+00 a 0 - - - 1660 0.454 9.385 125.568 1 T 1.789e+05 0.00e+00 a 0 - - - 1662 7.877 9.335 125.635 1 T 1.963e+05 0.00e+00 a 0 - - - 1664 5.275 9.331 125.754 1 T 1.523e+06 0.00e+00 a 0 - - - 1665 9.635 9.333 125.591 1 T 4.112e+05 0.00e+00 a 0 - - - 1666 1.766 9.110 120.384 1 T 3.093e+05 0.00e+00 a 0 - - - 1672 2.172 7.255 110.267 1 T 1.367e+06 0.00e+00 a 0 - - - 1673 1.755 7.255 110.194 1 T 3.957e+05 0.00e+00 a 0 - - - 1676 0.817 7.251 110.329 1 T 3.170e+05 0.00e+00 a 0 - - - 1678 6.816 7.252 110.314 1 T 6.953e+06 0.00e+00 a 0 - - - 1684 3.662 8.325 117.437 1 T 1.002e+06 0.00e+00 a 0 - - - 1685 0.985 8.324 117.443 1 T 1.935e+06 0.00e+00 a 0 - - - 1688 4.468 7.929 119.788 1 T 2.221e+06 0.00e+00 a 0 - - - 1689 1.655 7.932 119.796 1 T 1.123e+06 0.00e+00 a 0 - - - 1690 1.374 7.930 119.855 1 T 7.377e+05 0.00e+00 a 0 - - - 1691 0.970 7.934 119.769 1 T 3.816e+05 0.00e+00 a 0 - - - 1692 0.716 7.932 119.774 1 T 7.716e+05 0.00e+00 a 0 - - - 1695 5.203 7.928 119.764 1 T 5.234e+05 0.00e+00 a 0 - - - 1697 4.817 8.569 114.909 1 T 1.590e+06 0.00e+00 a 0 - - - 1698 4.350 8.570 114.875 1 T 1.003e+06 0.00e+00 a 0 - - - 1699 3.950 8.567 114.891 1 T 4.396e+05 0.00e+00 a 0 - - - 1701 2.952 8.569 114.925 1 T 9.502e+05 0.00e+00 a 0 - - - 1702 2.032 8.568 114.911 1 T 1.354e+06 0.00e+00 a 0 - - - 1704 0.809 8.573 114.868 1 T 3.807e+05 0.00e+00 a 0 - - - 1706 6.837 8.575 114.947 1 T 3.101e+05 0.00e+00 a 0 - - - 1707 5.009 8.569 114.897 1 T 1.802e+06 0.00e+00 a 0 - - - 1710 8.910 8.569 114.954 1 T 1.168e+06 0.00e+00 a 0 - - - 1711 7.702 7.435 113.362 1 T 2.008e+05 0.00e+00 a 0 - - - 1712 7.707 7.424 112.876 1 T 1.805e+05 0.00e+00 a 0 - - - 1716 2.121 9.366 126.580 1 T 7.308e+05 0.00e+00 a 0 - - - 1717 1.500 9.366 126.591 1 T 1.504e+06 0.00e+00 a 0 - - - 1718 1.246 9.368 126.621 1 T 9.219e+05 0.00e+00 a 0 - - - 1719 0.763 9.365 126.630 1 T 1.759e+06 0.00e+00 a 0 - - - 1720 9.066 9.365 126.725 1 T 5.363e+05 0.00e+00 a 0 - - - 1725 5.465 9.365 126.604 1 T 2.299e+06 0.00e+00 a 0 - - - 1727 5.105 9.368 126.609 1 T 8.455e+05 0.00e+00 a 0 - - - 1728 9.639 9.366 126.606 1 T 6.284e+05 0.00e+00 a 0 - - - 1729 0.536 8.665 118.229 1 T 2.709e+05 0.00e+00 a 0 - - - ; 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 . . 34773 1 2 . . H 1 HN . 'not observed' 11 ppm . . . 4.7 . . 34773 1 3 . . N 15 N . 'not observed' 35 ppm . . . 119 . . 34773 1 stop_ save_