data_34699 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34699 _Entry.Title ; Solution structure of thanatin-like derivative 4 in complex with E.coli LptA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-12 _Entry.Accession_date 2022-01-12 _Entry.Last_release_date 2022-03-03 _Entry.Original_release_date 2022-03-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Moehle K. . . . 34699 2 O. Zerbe O. . . . 34699 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 34699 'STRUCTURE FROM CYANA 3.98.11' . 34699 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34699 spectral_peak_list 1 34699 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 468 34699 '15N chemical shifts' 120 34699 '1H chemical shifts' 866 34699 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 2 . . 2023-05-30 2022-01-12 update BMRB 'update entry citation' 34699 1 . . 2023-05-02 2022-01-12 original author 'original release' 34699 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QS6 'BMRB Entry Tracking System' 34699 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34699 _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. . . . 34699 1 2 E. Brabet E. . . . 34699 1 3 K. Oi K. K. . . 34699 1 4 N. Desjonqueres N. . . . 34699 1 5 K. Moehle K. . . . 34699 1 6 K. 'Le Poupon' K. . . . 34699 1 7 S. Hell S. . . . 34699 1 8 S. Gable S. . . . 34699 1 9 V. Rithie V. . . . 34699 1 10 S. Dillinger S. . . . 34699 1 11 P. Zbinden P. . . . 34699 1 12 A. Luther A. . . . 34699 1 13 C. Li C. . . . 34699 1 14 S. Stiegeler S. . . . 34699 1 15 C. D'Arco C. . . . 34699 1 16 H. Locher H. . . . 34699 1 17 T. Remus T. . . . 34699 1 18 S. DiMaio S. . . . 34699 1 19 P. Motta P. . . . 34699 1 20 A. Wach A. . . . 34699 1 21 F. Jung F. . . . 34699 1 22 G. Upert G. . . . 34699 1 23 D. Obrecht D. . . . 34699 1 24 M. Benghezal M. . . . 34699 1 25 O. Zerbe O. . . . 34699 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34699 _Assembly.ID 1 _Assembly.Name 'Lipopolysaccharide export system protein LptA, Thanatin-like derivative' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34699 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34699 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34699 _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 QGNVVTFTGNVIVTQGTIKI NADKVVVTRPGGEQGKEVID GYGKPATFYQMQDNGKPVEG HASQMHYELAKDFVVLTGNA YLQQVDSNIKGDKITYLV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12868.300 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The sequence doesnt contain the signaling sequence (Residues 1-27 from UNIPROT entry P0ADV1). The first residue is numbered 28. The expressed construct is 28-159. Deposited are coordinates for the structured part containing residues 28-145. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 28 VAL . 34699 1 2 29 THR . 34699 1 3 30 GLY . 34699 1 4 31 ASP . 34699 1 5 32 THR . 34699 1 6 33 ASP . 34699 1 7 34 GLN . 34699 1 8 35 PRO . 34699 1 9 36 ILE . 34699 1 10 37 HIS . 34699 1 11 38 ILE . 34699 1 12 39 GLU . 34699 1 13 40 SER . 34699 1 14 41 ASP . 34699 1 15 42 GLN . 34699 1 16 43 GLN . 34699 1 17 44 SER . 34699 1 18 45 LEU . 34699 1 19 46 ASP . 34699 1 20 47 MET . 34699 1 21 48 GLN . 34699 1 22 49 GLY . 34699 1 23 50 ASN . 34699 1 24 51 VAL . 34699 1 25 52 VAL . 34699 1 26 53 THR . 34699 1 27 54 PHE . 34699 1 28 55 THR . 34699 1 29 56 GLY . 34699 1 30 57 ASN . 34699 1 31 58 VAL . 34699 1 32 59 ILE . 34699 1 33 60 VAL . 34699 1 34 61 THR . 34699 1 35 62 GLN . 34699 1 36 63 GLY . 34699 1 37 64 THR . 34699 1 38 65 ILE . 34699 1 39 66 LYS . 34699 1 40 67 ILE . 34699 1 41 68 ASN . 34699 1 42 69 ALA . 34699 1 43 70 ASP . 34699 1 44 71 LYS . 34699 1 45 72 VAL . 34699 1 46 73 VAL . 34699 1 47 74 VAL . 34699 1 48 75 THR . 34699 1 49 76 ARG . 34699 1 50 77 PRO . 34699 1 51 78 GLY . 34699 1 52 79 GLY . 34699 1 53 80 GLU . 34699 1 54 81 GLN . 34699 1 55 82 GLY . 34699 1 56 83 LYS . 34699 1 57 84 GLU . 34699 1 58 85 VAL . 34699 1 59 86 ILE . 34699 1 60 87 ASP . 34699 1 61 88 GLY . 34699 1 62 89 TYR . 34699 1 63 90 GLY . 34699 1 64 91 LYS . 34699 1 65 92 PRO . 34699 1 66 93 ALA . 34699 1 67 94 THR . 34699 1 68 95 PHE . 34699 1 69 96 TYR . 34699 1 70 97 GLN . 34699 1 71 98 MET . 34699 1 72 99 GLN . 34699 1 73 100 ASP . 34699 1 74 101 ASN . 34699 1 75 102 GLY . 34699 1 76 103 LYS . 34699 1 77 104 PRO . 34699 1 78 105 VAL . 34699 1 79 106 GLU . 34699 1 80 107 GLY . 34699 1 81 108 HIS . 34699 1 82 109 ALA . 34699 1 83 110 SER . 34699 1 84 111 GLN . 34699 1 85 112 MET . 34699 1 86 113 HIS . 34699 1 87 114 TYR . 34699 1 88 115 GLU . 34699 1 89 116 LEU . 34699 1 90 117 ALA . 34699 1 91 118 LYS . 34699 1 92 119 ASP . 34699 1 93 120 PHE . 34699 1 94 121 VAL . 34699 1 95 122 VAL . 34699 1 96 123 LEU . 34699 1 97 124 THR . 34699 1 98 125 GLY . 34699 1 99 126 ASN . 34699 1 100 127 ALA . 34699 1 101 128 TYR . 34699 1 102 129 LEU . 34699 1 103 130 GLN . 34699 1 104 131 GLN . 34699 1 105 132 VAL . 34699 1 106 133 ASP . 34699 1 107 134 SER . 34699 1 108 135 ASN . 34699 1 109 136 ILE . 34699 1 110 137 LYS . 34699 1 111 138 GLY . 34699 1 112 139 ASP . 34699 1 113 140 LYS . 34699 1 114 141 ILE . 34699 1 115 142 THR . 34699 1 116 143 TYR . 34699 1 117 144 LEU . 34699 1 118 145 VAL . 34699 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 34699 1 . THR 2 2 34699 1 . GLY 3 3 34699 1 . ASP 4 4 34699 1 . THR 5 5 34699 1 . ASP 6 6 34699 1 . GLN 7 7 34699 1 . PRO 8 8 34699 1 . ILE 9 9 34699 1 . HIS 10 10 34699 1 . ILE 11 11 34699 1 . GLU 12 12 34699 1 . SER 13 13 34699 1 . ASP 14 14 34699 1 . GLN 15 15 34699 1 . GLN 16 16 34699 1 . SER 17 17 34699 1 . LEU 18 18 34699 1 . ASP 19 19 34699 1 . MET 20 20 34699 1 . GLN 21 21 34699 1 . GLY 22 22 34699 1 . ASN 23 23 34699 1 . VAL 24 24 34699 1 . VAL 25 25 34699 1 . THR 26 26 34699 1 . PHE 27 27 34699 1 . THR 28 28 34699 1 . GLY 29 29 34699 1 . ASN 30 30 34699 1 . VAL 31 31 34699 1 . ILE 32 32 34699 1 . VAL 33 33 34699 1 . THR 34 34 34699 1 . GLN 35 35 34699 1 . GLY 36 36 34699 1 . THR 37 37 34699 1 . ILE 38 38 34699 1 . LYS 39 39 34699 1 . ILE 40 40 34699 1 . ASN 41 41 34699 1 . ALA 42 42 34699 1 . ASP 43 43 34699 1 . LYS 44 44 34699 1 . VAL 45 45 34699 1 . VAL 46 46 34699 1 . VAL 47 47 34699 1 . THR 48 48 34699 1 . ARG 49 49 34699 1 . PRO 50 50 34699 1 . GLY 51 51 34699 1 . GLY 52 52 34699 1 . GLU 53 53 34699 1 . GLN 54 54 34699 1 . GLY 55 55 34699 1 . LYS 56 56 34699 1 . GLU 57 57 34699 1 . VAL 58 58 34699 1 . ILE 59 59 34699 1 . ASP 60 60 34699 1 . GLY 61 61 34699 1 . TYR 62 62 34699 1 . GLY 63 63 34699 1 . LYS 64 64 34699 1 . PRO 65 65 34699 1 . ALA 66 66 34699 1 . THR 67 67 34699 1 . PHE 68 68 34699 1 . TYR 69 69 34699 1 . GLN 70 70 34699 1 . MET 71 71 34699 1 . GLN 72 72 34699 1 . ASP 73 73 34699 1 . ASN 74 74 34699 1 . GLY 75 75 34699 1 . LYS 76 76 34699 1 . PRO 77 77 34699 1 . VAL 78 78 34699 1 . GLU 79 79 34699 1 . GLY 80 80 34699 1 . HIS 81 81 34699 1 . ALA 82 82 34699 1 . SER 83 83 34699 1 . GLN 84 84 34699 1 . MET 85 85 34699 1 . HIS 86 86 34699 1 . TYR 87 87 34699 1 . GLU 88 88 34699 1 . LEU 89 89 34699 1 . ALA 90 90 34699 1 . LYS 91 91 34699 1 . ASP 92 92 34699 1 . PHE 93 93 34699 1 . VAL 94 94 34699 1 . VAL 95 95 34699 1 . LEU 96 96 34699 1 . THR 97 97 34699 1 . GLY 98 98 34699 1 . ASN 99 99 34699 1 . ALA 100 100 34699 1 . TYR 101 101 34699 1 . LEU 102 102 34699 1 . GLN 103 103 34699 1 . GLN 104 104 34699 1 . VAL 105 105 34699 1 . ASP 106 106 34699 1 . SER 107 107 34699 1 . ASN 108 108 34699 1 . ILE 109 109 34699 1 . LYS 110 110 34699 1 . GLY 111 111 34699 1 . ASP 112 112 34699 1 . LYS 113 113 34699 1 . ILE 114 114 34699 1 . THR 115 115 34699 1 . TYR 116 116 34699 1 . LEU 117 117 34699 1 . VAL 118 118 34699 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34699 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXITYXNRXTXKCXRY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2007.387 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'VAN = HYP = Hydroxyproline PEN =penicillamine DAB = diaminobutyric acid DDA = 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 EU0 . 34699 2 2 207 HYP . 34699 2 3 208 ILE . 34699 2 4 209 THR . 34699 2 5 210 TYR . 34699 2 6 211 LE1 . 34699 2 7 212 ASN . 34699 2 8 213 ARG . 34699 2 9 214 DAB . 34699 2 10 215 THR . 34699 2 11 216 4FO . 34699 2 12 217 LYS . 34699 2 13 218 CYS . 34699 2 14 219 DAB . 34699 2 15 220 ARG . 34699 2 16 221 TYR . 34699 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . EU0 1 1 34699 2 . HYP 2 2 34699 2 . ILE 3 3 34699 2 . THR 4 4 34699 2 . TYR 5 5 34699 2 . LE1 6 6 34699 2 . ASN 7 7 34699 2 . ARG 8 8 34699 2 . DAB 9 9 34699 2 . THR 10 10 34699 2 . 4FO 11 11 34699 2 . LYS 12 12 34699 2 . CYS 13 13 34699 2 . DAB 14 14 34699 2 . ARG 15 15 34699 2 . TYR 16 16 34699 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 34699 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 83333 organism . 'Escherichia coli K-12' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . 'lptA, yhbN, b3200, JW3167' . 34699 1 2 2 $entity_2 . 29025 organism . 'Podisus maculiventris' 'Podisus maculiventris' . . Eukaryota Metazoa Podisus maculiventris . . . . . . . . . . . . . 34699 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 34699 _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 . . . . . . . . . 34699 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34699 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 34699 _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 34699 4FO C(CN)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34699 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 34699 4FO NC(CCN)C(=O)O SMILES ACDLabs 12.01 34699 4FO NCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34699 4FO NCC[CH](N)C(O)=O SMILES CACTVS 3.385 34699 4FO OGNSCSPNOLGXSM-GSVOUGTGSA-N InChIKey InChI 1.03 34699 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 34699 4FO '(2R)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34699 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 . 34699 4FO CA CA CA CA . C . . R 0 . . . 1 N N . . . . . . . . . . -0.274 0.310 0.502 2 . 34699 4FO C C C C . C . . N 0 . . . 1 N N . . . . . . . . . . -1.597 -0.196 -0.012 3 . 34699 4FO O O O O . O . . N 0 . . . 1 N N . . . . . . . . . . -2.230 0.462 -0.803 4 . 34699 4FO CB CB CB CB . C . . N 0 . . . 1 N N . . . . . . . . . . 0.864 -0.375 -0.257 5 . 34699 4FO CG CG CG CG . C . . N 0 . . . 1 N N . . . . . . . . . . 2.205 0.045 0.348 6 . 34699 4FO NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . . . . . . . 3.298 -0.613 -0.381 7 . 34699 4FO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.072 -1.379 0.410 8 . 34699 4FO H H H H . H . . N 0 . . . 1 N N . . . . . . . . . . 0.657 2.136 0.694 9 . 34699 4FO H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . . . . . . . -0.271 1.996 -0.679 10 . 34699 4FO HA HA HA HA . H . . N 0 . . . 1 N N . . . . . . . . . . -0.188 0.087 1.566 11 . 34699 4FO HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.753 -1.456 -0.180 12 . 34699 4FO HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.830 -0.080 -1.306 13 . 34699 4FO HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.316 1.126 0.271 14 . 34699 4FO HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.239 -0.250 1.396 15 . 34699 4FO HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 N N . . . . . . . . . . 3.250 -0.407 -1.368 16 . 34699 4FO HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . . . . . . . 4.195 -0.352 -0.001 17 . 34699 4FO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -2.925 -1.662 0.052 18 . 34699 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 . 34699 4FO 2 . SING CG CB N N 2 . 34699 4FO 3 . SING N CA N N 3 . 34699 4FO 4 . SING CA CB N N 4 . 34699 4FO 5 . SING CA C N N 5 . 34699 4FO 6 . DOUB C O N N 6 . 34699 4FO 7 . SING C OXT N N 7 . 34699 4FO 8 . SING N H N N 8 . 34699 4FO 9 . SING N H1 N N 9 . 34699 4FO 10 . SING CA HA N N 10 . 34699 4FO 11 . SING CB HB2 N N 11 . 34699 4FO 12 . SING CB HB3 N N 12 . 34699 4FO 13 . SING CG HG3 N N 13 . 34699 4FO 14 . SING CG HG2 N N 14 . 34699 4FO 15 . SING NZ HZ3 N N 15 . 34699 4FO 16 . SING NZ HZ2 N N 16 . 34699 4FO 17 . SING OXT HXT N N 17 . 34699 4FO stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 34699 _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 34699 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34699 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 34699 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34699 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 34699 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 34699 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 34699 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 34699 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34699 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 . 34699 DAB CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 34699 DAB C C C C . C . . N 0 . . . 1 N N . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 34699 DAB O O O O . O . . N 0 . . . 1 N N . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 34699 DAB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 34699 DAB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 34699 DAB ND ND ND ND . N . . N 0 . . . 1 N N . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 34699 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 34699 DAB H H H 1HN . H . . N 0 . . . 1 N N . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 34699 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 34699 DAB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 34699 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 34699 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 34699 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 34699 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 34699 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 N N . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 34699 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 N N . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 34699 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 34699 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 . 34699 DAB 2 . SING N H N N 2 . 34699 DAB 3 . SING N H2 N N 3 . 34699 DAB 4 . SING CA C N N 4 . 34699 DAB 5 . SING CA CB N N 5 . 34699 DAB 6 . SING CA HA N N 6 . 34699 DAB 7 . DOUB C O N N 7 . 34699 DAB 8 . SING C OXT N N 8 . 34699 DAB 9 . SING CB CG N N 9 . 34699 DAB 10 . SING CB HB2 N N 10 . 34699 DAB 11 . SING CB HB3 N N 11 . 34699 DAB 12 . SING CG ND N N 12 . 34699 DAB 13 . SING CG HG2 N N 13 . 34699 DAB 14 . SING CG HG3 N N 14 . 34699 DAB 15 . SING ND HD1 N N 15 . 34699 DAB 16 . SING ND HD2 N N 16 . 34699 DAB 17 . SING OXT HXT N N 17 . 34699 DAB stop_ save_ save_chem_comp_EU0 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EU0 _Chem_comp.Entry_ID 34699 _Chem_comp.ID EU0 _Chem_comp.Provenance . _Chem_comp.Name 1-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]guanidine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code EU0 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C6 H14 N3 O2 1' _Chem_comp.Formula_weight 160.194 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 34699 _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 34699 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34699 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 34699 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 34699 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 34699 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 34699 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 34699 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 34699 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 34699 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 . 34699 HYP CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 34699 HYP C C C C . C . . N 0 . . . 1 N N . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 34699 HYP O O O O . O . . N 0 . . . 1 N N . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 34699 HYP CB CB CB CB . C . . N 0 . . . 1 N N . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 34699 HYP CG CG CG CG . C . . R 0 . . . 1 N N . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 34699 HYP CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 34699 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 N N . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 34699 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 34699 HYP H H H H . H . . N 0 . . . 1 N Y . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 34699 HYP HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 34699 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 34699 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 34699 HYP HG HG HG HG . H . . N 0 . . . 1 N N . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 34699 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 N N . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 34699 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 N N . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 34699 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 N N . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 34699 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 34699 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 . 34699 HYP 2 . SING N CD N N 2 . 34699 HYP 3 . SING N H N N 3 . 34699 HYP 4 . SING CA C N N 4 . 34699 HYP 5 . SING CA CB N N 5 . 34699 HYP 6 . SING CA HA N N 6 . 34699 HYP 7 . DOUB C O N N 7 . 34699 HYP 8 . SING C OXT N N 8 . 34699 HYP 9 . SING CB CG N N 9 . 34699 HYP 10 . SING CB HB2 N N 10 . 34699 HYP 11 . SING CB HB3 N N 11 . 34699 HYP 12 . SING CG CD N N 12 . 34699 HYP 13 . SING CG OD1 N N 13 . 34699 HYP 14 . SING CG HG N N 14 . 34699 HYP 15 . SING CD HD22 N N 15 . 34699 HYP 16 . SING CD HD23 N N 16 . 34699 HYP 17 . SING OD1 HD1 N N 17 . 34699 HYP 18 . SING OXT HXT N N 18 . 34699 HYP stop_ save_ save_chem_comp_LE1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LE1 _Chem_comp.Entry_ID 34699 _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 34699 LE1 CC(C)(S)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34699 LE1 CC(C)(S)[CH](N)C(O)=O SMILES CACTVS 3.341 34699 LE1 CC(C)([C@@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34699 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 34699 LE1 O=C(O)C(N)C(S)(C)C SMILES ACDLabs 10.04 34699 LE1 VVNCNSJFMMFHPL-GSVOUGTGSA-N InChIKey InChI 1.03 34699 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 34699 LE1 3-sulfanyl-L-valine 'SYSTEMATIC NAME' ACDLabs 10.04 34699 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 . 34699 LE1 C C C C . C . . N 0 . . . 1 N N . . . . 11.736 . -6.156 . 9.121 . 1.707 -0.024 -0.170 2 . 34699 LE1 CA CA CA CA . C . . R 0 . . . 1 N N . . . . 10.865 . -4.964 . 8.835 . 0.326 -0.422 -0.620 3 . 34699 LE1 N N N N . N . . N 0 . . . 1 N N . . . . 9.630 . -5.346 . 8.129 . 0.145 -1.867 -0.424 4 . 34699 LE1 CB CB CB CB . C . . N 0 . . . 1 N N . . . . 10.581 . -4.166 . 10.121 . -0.717 0.338 0.201 5 . 34699 LE1 C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 11.873 . -3.591 . 10.657 . -0.546 -0.001 1.683 6 . 34699 LE1 C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 9.913 . -5.026 . 11.171 . -0.529 1.843 -0.003 7 . 34699 LE1 SG SG SG SG . S . . N 0 . . . 1 N N . . . . 9.476 . -2.825 . 9.724 . -2.381 -0.142 -0.340 8 . 34699 LE1 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 11.148 . -7.425 . 9.420 . 2.248 1.127 -0.602 9 . 34699 LE1 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 11.418 . -4.299 . 8.155 . 0.204 -0.181 -1.676 10 . 34699 LE1 HN HN HN HN . H . . N 0 . . . 1 N N . . . . 8.882 . -5.433 . 8.787 . 0.780 -2.393 -1.005 11 . 34699 LE1 HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 9.401 . -4.644 . 7.455 . 0.253 -2.116 0.548 12 . 34699 LE1 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 12.584 . -3.451 . 9.829 . 0.454 0.288 2.009 13 . 34699 LE1 H9A H9A H9A H9A . H . . N 0 . . . 1 N N . . . . 11.672 . -2.621 . 11.135 . -1.289 0.541 2.268 14 . 34699 LE1 H9B H9B H9B H9B . H . . N 0 . . . 1 N N . . . . 12.303 . -4.283 . 11.397 . -0.680 -1.072 1.829 15 . 34699 LE1 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 9.751 . -6.037 . 10.769 . -0.651 2.084 -1.059 16 . 34699 LE1 H8A H8A H8A H8A . H . . N 0 . . . 1 N N . . . . 10.557 . -5.084 . 12.061 . -1.272 2.385 0.582 17 . 34699 LE1 H8B H8B H8B H8B . H . . N 0 . . . 1 N N . . . . 8.945 . -4.582 . 11.447 . 0.470 2.131 0.322 18 . 34699 LE1 HSG HSG HSG HSG . H . . N 0 . . . 1 N N . . . . 9.207 . -2.151 . 10.802 . -3.181 0.592 0.454 19 . 34699 LE1 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 11.834 . -8.064 . 9.575 . 3.135 1.342 -0.282 20 . 34699 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 . 34699 LE1 2 . SING C OXT N N 2 . 34699 LE1 3 . SING CA C N N 3 . 34699 LE1 4 . SING CA CB N N 4 . 34699 LE1 5 . SING CA HA N N 5 . 34699 LE1 6 . SING N CA N N 6 . 34699 LE1 7 . SING N HN N N 7 . 34699 LE1 8 . SING N HNA N N 8 . 34699 LE1 9 . SING CB C9 N N 9 . 34699 LE1 10 . SING CB C8 N N 10 . 34699 LE1 11 . SING C9 H9 N N 11 . 34699 LE1 12 . SING C9 H9A N N 12 . 34699 LE1 13 . SING C9 H9B N N 13 . 34699 LE1 14 . SING C8 H8 N N 14 . 34699 LE1 15 . SING C8 H8A N N 15 . 34699 LE1 16 . SING C8 H8B N N 16 . 34699 LE1 17 . SING SG CB N N 17 . 34699 LE1 18 . SING SG HSG N N 18 . 34699 LE1 19 . SING OXT HXT N N 19 . 34699 LE1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34699 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-13C; U-15N] Lipopolysaccharide export system protein LptA, 20 mM Sodiumphosphate, 150 mM NaCl, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Lipopolysaccharide export system protein LptA' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 300 . . uM 10 . . . 34699 1 2 Sodiumphosphate none . . . . . . 20 . . mM . . . . 34699 1 3 NaCl none . . . . . . 150 . . mM . . . . 34699 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 34699 _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 34699 1 pH 7.0 0.1 pH 34699 1 pressure 1 0.01 atm 34699 1 temperature 298 0.2 K 34699 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34699 _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' . . 34699 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34699 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34699 _Software.ID 2 _Software.Type . _Software.Name MOE _Software.Version 2019.01 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Chemical Computing Group ULC, 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2022.' . . 34699 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34699 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34699 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34699 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34699 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34699 _Software.ID 4 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34699 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34699 4 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 34699 _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 34699 _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 34699 _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 . . . 34699 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 34699 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 34699 _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 . . . . . . . . . . . . . . . . . 34699 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 1 3 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34699 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34699 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 34699 _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 . . . . . 34699 1 H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . 34699 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.10132900 . . . . . 34699 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 34699 _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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.004 _Assigned_chem_shift_list.Chem_shift_15N_err 0.004 _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' . . . 34699 1 2 '3D HNCO' . . . 34699 1 3 '3D HN(COCA)CB' . . . 34699 1 4 '3D HNCACB' . . . 34699 1 5 '3D 1H-13C NOESY aliphatic' . . . 34699 1 6 '3D 1H-13C NOESY aromatic' . . . 34699 1 7 '3D HBHA(CO)NH' . . . 34699 1 8 '3D 1H-15N NOESY' . . . 34699 1 9 '3D HCCH-TOCSY' . . . 34699 1 10 '2D 1H-13C HSQC aliphatic' . . . 34699 1 11 '2D 1H-13C HSQC aromatic' . . . 34699 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 4.216 0.020 . . . . . . A 28 VAL HA . 34699 1 2 . 1 . 1 1 1 VAL HB H 1 2.098 0.020 . . . . . . A 28 VAL HB . 34699 1 3 . 1 . 1 1 1 VAL HG11 H 1 0.778 0.020 . . . . . . A 28 VAL HG11 . 34699 1 4 . 1 . 1 1 1 VAL HG12 H 1 0.778 0.020 . . . . . . A 28 VAL HG12 . 34699 1 5 . 1 . 1 1 1 VAL HG13 H 1 0.778 0.020 . . . . . . A 28 VAL HG13 . 34699 1 6 . 1 . 1 1 1 VAL HG21 H 1 0.861 0.020 . . . . . . A 28 VAL HG21 . 34699 1 7 . 1 . 1 1 1 VAL HG22 H 1 0.861 0.020 . . . . . . A 28 VAL HG22 . 34699 1 8 . 1 . 1 1 1 VAL HG23 H 1 0.861 0.020 . . . . . . A 28 VAL HG23 . 34699 1 9 . 1 . 1 1 1 VAL C C 13 176.519 0.300 . . . . . . A 28 VAL C . 34699 1 10 . 1 . 1 1 1 VAL CA C 13 62.430 0.300 . . . . . . A 28 VAL CA . 34699 1 11 . 1 . 1 1 1 VAL CB C 13 32.740 0.300 . . . . . . A 28 VAL CB . 34699 1 12 . 1 . 1 1 1 VAL CG1 C 13 20.944 0.300 . . . . . . A 28 VAL CG1 . 34699 1 13 . 1 . 1 1 1 VAL CG2 C 13 20.813 0.300 . . . . . . A 28 VAL CG2 . 34699 1 14 . 1 . 1 2 2 THR H H 1 8.297 0.020 . . . . . . A 29 THR H . 34699 1 15 . 1 . 1 2 2 THR HA H 1 4.387 0.020 . . . . . . A 29 THR HA . 34699 1 16 . 1 . 1 2 2 THR HB H 1 4.166 0.020 . . . . . . A 29 THR HB . 34699 1 17 . 1 . 1 2 2 THR HG21 H 1 1.183 0.020 . . . . . . A 29 THR HG21 . 34699 1 18 . 1 . 1 2 2 THR HG22 H 1 1.183 0.020 . . . . . . A 29 THR HG22 . 34699 1 19 . 1 . 1 2 2 THR HG23 H 1 1.183 0.020 . . . . . . A 29 THR HG23 . 34699 1 20 . 1 . 1 2 2 THR C C 13 174.773 0.300 . . . . . . A 29 THR C . 34699 1 21 . 1 . 1 2 2 THR CA C 13 61.613 0.300 . . . . . . A 29 THR CA . 34699 1 22 . 1 . 1 2 2 THR CB C 13 69.980 0.300 . . . . . . A 29 THR CB . 34699 1 23 . 1 . 1 2 2 THR CG2 C 13 21.767 0.300 . . . . . . A 29 THR CG2 . 34699 1 24 . 1 . 1 2 2 THR N N 15 117.565 0.300 . . . . . . A 29 THR N . 34699 1 25 . 1 . 1 3 3 GLY H H 1 8.840 0.020 . . . . . . A 30 GLY H . 34699 1 26 . 1 . 1 3 3 GLY HA2 H 1 3.989 0.020 . . . . . . A 30 GLY HA2 . 34699 1 27 . 1 . 1 3 3 GLY HA3 H 1 4.229 0.020 . . . . . . A 30 GLY HA3 . 34699 1 28 . 1 . 1 3 3 GLY C C 13 175.847 0.300 . . . . . . A 30 GLY C . 34699 1 29 . 1 . 1 3 3 GLY CA C 13 45.075 0.300 . . . . . . A 30 GLY CA . 34699 1 30 . 1 . 1 3 3 GLY N N 15 112.629 0.300 . . . . . . A 30 GLY N . 34699 1 31 . 1 . 1 4 4 ASP H H 1 8.953 0.020 . . . . . . A 31 ASP H . 34699 1 32 . 1 . 1 4 4 ASP HA H 1 4.456 0.020 . . . . . . A 31 ASP HA . 34699 1 33 . 1 . 1 4 4 ASP HB2 H 1 2.468 0.020 . . . . . . A 31 ASP HB2 . 34699 1 34 . 1 . 1 4 4 ASP HB3 H 1 2.867 0.020 . . . . . . A 31 ASP HB3 . 34699 1 35 . 1 . 1 4 4 ASP C C 13 178.030 0.300 . . . . . . A 31 ASP C . 34699 1 36 . 1 . 1 4 4 ASP CA C 13 58.629 0.300 . . . . . . A 31 ASP CA . 34699 1 37 . 1 . 1 4 4 ASP CB C 13 41.342 0.300 . . . . . . A 31 ASP CB . 34699 1 38 . 1 . 1 4 4 ASP N N 15 122.262 0.300 . . . . . . A 31 ASP N . 34699 1 39 . 1 . 1 5 5 THR H H 1 7.746 0.020 . . . . . . A 32 THR H . 34699 1 40 . 1 . 1 5 5 THR HA H 1 3.982 0.020 . . . . . . A 32 THR HA . 34699 1 41 . 1 . 1 5 5 THR HB H 1 4.537 0.020 . . . . . . A 32 THR HB . 34699 1 42 . 1 . 1 5 5 THR HG21 H 1 1.159 0.020 . . . . . . A 32 THR HG21 . 34699 1 43 . 1 . 1 5 5 THR HG22 H 1 1.159 0.020 . . . . . . A 32 THR HG22 . 34699 1 44 . 1 . 1 5 5 THR HG23 H 1 1.159 0.020 . . . . . . A 32 THR HG23 . 34699 1 45 . 1 . 1 5 5 THR C C 13 174.748 0.300 . . . . . . A 32 THR C . 34699 1 46 . 1 . 1 5 5 THR CA C 13 64.127 0.300 . . . . . . A 32 THR CA . 34699 1 47 . 1 . 1 5 5 THR CB C 13 67.890 0.300 . . . . . . A 32 THR CB . 34699 1 48 . 1 . 1 5 5 THR CG2 C 13 22.811 0.300 . . . . . . A 32 THR CG2 . 34699 1 49 . 1 . 1 5 5 THR N N 15 104.112 0.300 . . . . . . A 32 THR N . 34699 1 50 . 1 . 1 6 6 ASP H H 1 7.589 0.020 . . . . . . A 33 ASP H . 34699 1 51 . 1 . 1 6 6 ASP HA H 1 4.819 0.020 . . . . . . A 33 ASP HA . 34699 1 52 . 1 . 1 6 6 ASP HB2 H 1 2.545 0.020 . . . . . . A 33 ASP HB2 . 34699 1 53 . 1 . 1 6 6 ASP HB3 H 1 2.844 0.020 . . . . . . A 33 ASP HB3 . 34699 1 54 . 1 . 1 6 6 ASP C C 13 176.194 0.300 . . . . . . A 33 ASP C . 34699 1 55 . 1 . 1 6 6 ASP CA C 13 54.186 0.300 . . . . . . A 33 ASP CA . 34699 1 56 . 1 . 1 6 6 ASP CB C 13 42.195 0.300 . . . . . . A 33 ASP CB . 34699 1 57 . 1 . 1 6 6 ASP N N 15 118.755 0.300 . . . . . . A 33 ASP N . 34699 1 58 . 1 . 1 7 7 GLN H H 1 7.745 0.020 . . . . . . A 34 GLN H . 34699 1 59 . 1 . 1 7 7 GLN HA H 1 4.597 0.020 . . . . . . A 34 GLN HA . 34699 1 60 . 1 . 1 7 7 GLN HB2 H 1 2.143 0.020 . . . . . . A 34 GLN HB2 . 34699 1 61 . 1 . 1 7 7 GLN HB3 H 1 2.278 0.020 . . . . . . A 34 GLN HB3 . 34699 1 62 . 1 . 1 7 7 GLN HG2 H 1 2.356 0.020 . . . . . . A 34 GLN HG2 . 34699 1 63 . 1 . 1 7 7 GLN HG3 H 1 2.712 0.020 . . . . . . A 34 GLN HG3 . 34699 1 64 . 1 . 1 7 7 GLN HE21 H 1 7.179 0.020 . . . . . . A 34 GLN HE21 . 34699 1 65 . 1 . 1 7 7 GLN HE22 H 1 6.920 0.020 . . . . . . A 34 GLN HE22 . 34699 1 66 . 1 . 1 7 7 GLN CA C 13 53.515 0.300 . . . . . . A 34 GLN CA . 34699 1 67 . 1 . 1 7 7 GLN CB C 13 27.590 0.300 . . . . . . A 34 GLN CB . 34699 1 68 . 1 . 1 7 7 GLN CG C 13 33.351 0.300 . . . . . . A 34 GLN CG . 34699 1 69 . 1 . 1 7 7 GLN N N 15 120.225 0.300 . . . . . . A 34 GLN N . 34699 1 70 . 1 . 1 7 7 GLN NE2 N 15 113.640 0.300 . . . . . . A 34 GLN NE2 . 34699 1 71 . 1 . 1 8 8 PRO HA H 1 4.398 0.020 . . . . . . A 35 PRO HA . 34699 1 72 . 1 . 1 8 8 PRO HB2 H 1 1.843 0.020 . . . . . . A 35 PRO HB2 . 34699 1 73 . 1 . 1 8 8 PRO HB3 H 1 2.184 0.020 . . . . . . A 35 PRO HB3 . 34699 1 74 . 1 . 1 8 8 PRO HG2 H 1 1.897 0.020 . . . . . . A 35 PRO HG2 . 34699 1 75 . 1 . 1 8 8 PRO HG3 H 1 2.041 0.020 . . . . . . A 35 PRO HG3 . 34699 1 76 . 1 . 1 8 8 PRO HD2 H 1 3.748 0.020 . . . . . . A 35 PRO HD2 . 34699 1 77 . 1 . 1 8 8 PRO HD3 H 1 3.748 0.020 . . . . . . A 35 PRO HD3 . 34699 1 78 . 1 . 1 8 8 PRO C C 13 175.416 0.300 . . . . . . A 35 PRO C . 34699 1 79 . 1 . 1 8 8 PRO CA C 13 62.300 0.300 . . . . . . A 35 PRO CA . 34699 1 80 . 1 . 1 8 8 PRO CB C 13 32.998 0.300 . . . . . . A 35 PRO CB . 34699 1 81 . 1 . 1 8 8 PRO CG C 13 27.526 0.300 . . . . . . A 35 PRO CG . 34699 1 82 . 1 . 1 8 8 PRO CD C 13 50.381 0.300 . . . . . . A 35 PRO CD . 34699 1 83 . 1 . 1 9 9 ILE H H 1 8.554 0.020 . . . . . . A 36 ILE H . 34699 1 84 . 1 . 1 9 9 ILE HA H 1 4.792 0.020 . . . . . . A 36 ILE HA . 34699 1 85 . 1 . 1 9 9 ILE HB H 1 1.679 0.020 . . . . . . A 36 ILE HB . 34699 1 86 . 1 . 1 9 9 ILE HG12 H 1 0.710 0.020 . . . . . . A 36 ILE HG12 . 34699 1 87 . 1 . 1 9 9 ILE HG13 H 1 1.774 0.020 . . . . . . A 36 ILE HG13 . 34699 1 88 . 1 . 1 9 9 ILE HG21 H 1 0.694 0.020 . . . . . . A 36 ILE HG21 . 34699 1 89 . 1 . 1 9 9 ILE HG22 H 1 0.694 0.020 . . . . . . A 36 ILE HG22 . 34699 1 90 . 1 . 1 9 9 ILE HG23 H 1 0.694 0.020 . . . . . . A 36 ILE HG23 . 34699 1 91 . 1 . 1 9 9 ILE HD11 H 1 0.632 0.020 . . . . . . A 36 ILE HD11 . 34699 1 92 . 1 . 1 9 9 ILE HD12 H 1 0.632 0.020 . . . . . . A 36 ILE HD12 . 34699 1 93 . 1 . 1 9 9 ILE HD13 H 1 0.632 0.020 . . . . . . A 36 ILE HD13 . 34699 1 94 . 1 . 1 9 9 ILE C C 13 174.789 0.300 . . . . . . A 36 ILE C . 34699 1 95 . 1 . 1 9 9 ILE CA C 13 60.454 0.300 . . . . . . A 36 ILE CA . 34699 1 96 . 1 . 1 9 9 ILE CB C 13 39.402 0.300 . . . . . . A 36 ILE CB . 34699 1 97 . 1 . 1 9 9 ILE CG1 C 13 28.528 0.300 . . . . . . A 36 ILE CG1 . 34699 1 98 . 1 . 1 9 9 ILE CG2 C 13 17.490 0.300 . . . . . . A 36 ILE CG2 . 34699 1 99 . 1 . 1 9 9 ILE CD1 C 13 14.464 0.300 . . . . . . A 36 ILE CD1 . 34699 1 100 . 1 . 1 9 9 ILE N N 15 120.730 0.300 . . . . . . A 36 ILE N . 34699 1 101 . 1 . 1 10 10 HIS H H 1 9.269 0.020 . . . . . . A 37 HIS H . 34699 1 102 . 1 . 1 10 10 HIS HA H 1 5.483 0.020 . . . . . . A 37 HIS HA . 34699 1 103 . 1 . 1 10 10 HIS HB2 H 1 2.802 0.020 . . . . . . A 37 HIS HB2 . 34699 1 104 . 1 . 1 10 10 HIS HB3 H 1 3.008 0.020 . . . . . . A 37 HIS HB3 . 34699 1 105 . 1 . 1 10 10 HIS HE1 H 1 7.602 0.020 . . . . . . A 37 HIS HE1 . 34699 1 106 . 1 . 1 10 10 HIS C C 13 174.326 0.300 . . . . . . A 37 HIS C . 34699 1 107 . 1 . 1 10 10 HIS CA C 13 55.015 0.300 . . . . . . A 37 HIS CA . 34699 1 108 . 1 . 1 10 10 HIS CB C 13 33.884 0.300 . . . . . . A 37 HIS CB . 34699 1 109 . 1 . 1 10 10 HIS CE1 C 13 137.719 0.300 . . . . . . A 37 HIS CE1 . 34699 1 110 . 1 . 1 10 10 HIS N N 15 130.110 0.300 . . . . . . A 37 HIS N . 34699 1 111 . 1 . 1 11 11 ILE H H 1 8.595 0.020 . . . . . . A 38 ILE H . 34699 1 112 . 1 . 1 11 11 ILE HA H 1 4.856 0.020 . . . . . . A 38 ILE HA . 34699 1 113 . 1 . 1 11 11 ILE HB H 1 1.068 0.020 . . . . . . A 38 ILE HB . 34699 1 114 . 1 . 1 11 11 ILE HG12 H 1 1.455 0.020 . . . . . . A 38 ILE HG12 . 34699 1 115 . 1 . 1 11 11 ILE HG13 H 1 0.666 0.020 . . . . . . A 38 ILE HG13 . 34699 1 116 . 1 . 1 11 11 ILE HG21 H 1 -0.350 0.020 . . . . . . A 38 ILE HG21 . 34699 1 117 . 1 . 1 11 11 ILE HG22 H 1 -0.350 0.020 . . . . . . A 38 ILE HG22 . 34699 1 118 . 1 . 1 11 11 ILE HG23 H 1 -0.350 0.020 . . . . . . A 38 ILE HG23 . 34699 1 119 . 1 . 1 11 11 ILE HD11 H 1 0.365 0.020 . . . . . . A 38 ILE HD11 . 34699 1 120 . 1 . 1 11 11 ILE HD12 H 1 0.365 0.020 . . . . . . A 38 ILE HD12 . 34699 1 121 . 1 . 1 11 11 ILE HD13 H 1 0.365 0.020 . . . . . . A 38 ILE HD13 . 34699 1 122 . 1 . 1 11 11 ILE C C 13 173.141 0.300 . . . . . . A 38 ILE C . 34699 1 123 . 1 . 1 11 11 ILE CA C 13 60.250 0.300 . . . . . . A 38 ILE CA . 34699 1 124 . 1 . 1 11 11 ILE CB C 13 40.726 0.300 . . . . . . A 38 ILE CB . 34699 1 125 . 1 . 1 11 11 ILE CG1 C 13 28.588 0.300 . . . . . . A 38 ILE CG1 . 34699 1 126 . 1 . 1 11 11 ILE CG2 C 13 15.751 0.300 . . . . . . A 38 ILE CG2 . 34699 1 127 . 1 . 1 11 11 ILE CD1 C 13 14.214 0.300 . . . . . . A 38 ILE CD1 . 34699 1 128 . 1 . 1 11 11 ILE N N 15 125.911 0.300 . . . . . . A 38 ILE N . 34699 1 129 . 1 . 1 12 12 GLU H H 1 8.653 0.020 . . . . . . A 39 GLU H . 34699 1 130 . 1 . 1 12 12 GLU HA H 1 5.200 0.020 . . . . . . A 39 GLU HA . 34699 1 131 . 1 . 1 12 12 GLU HB2 H 1 1.729 0.020 . . . . . . A 39 GLU HB2 . 34699 1 132 . 1 . 1 12 12 GLU HB3 H 1 1.960 0.020 . . . . . . A 39 GLU HB3 . 34699 1 133 . 1 . 1 12 12 GLU HG2 H 1 2.118 0.020 . . . . . . A 39 GLU HG2 . 34699 1 134 . 1 . 1 12 12 GLU HG3 H 1 2.118 0.020 . . . . . . A 39 GLU HG3 . 34699 1 135 . 1 . 1 12 12 GLU C C 13 174.569 0.300 . . . . . . A 39 GLU C . 34699 1 136 . 1 . 1 12 12 GLU CA C 13 53.988 0.300 . . . . . . A 39 GLU CA . 34699 1 137 . 1 . 1 12 12 GLU CB C 13 33.694 0.300 . . . . . . A 39 GLU CB . 34699 1 138 . 1 . 1 12 12 GLU CG C 13 36.795 0.300 . . . . . . A 39 GLU CG . 34699 1 139 . 1 . 1 12 12 GLU N N 15 127.623 0.300 . . . . . . A 39 GLU N . 34699 1 140 . 1 . 1 13 13 SER H H 1 7.831 0.020 . . . . . . A 40 SER H . 34699 1 141 . 1 . 1 13 13 SER HA H 1 4.785 0.020 . . . . . . A 40 SER HA . 34699 1 142 . 1 . 1 13 13 SER HB2 H 1 3.826 0.020 . . . . . . A 40 SER HB2 . 34699 1 143 . 1 . 1 13 13 SER HB3 H 1 4.141 0.020 . . . . . . A 40 SER HB3 . 34699 1 144 . 1 . 1 13 13 SER HG H 1 4.920 0.020 . . . . . . A 40 SER HG . 34699 1 145 . 1 . 1 13 13 SER C C 13 172.757 0.300 . . . . . . A 40 SER C . 34699 1 146 . 1 . 1 13 13 SER CA C 13 57.797 0.300 . . . . . . A 40 SER CA . 34699 1 147 . 1 . 1 13 13 SER CB C 13 67.600 0.300 . . . . . . A 40 SER CB . 34699 1 148 . 1 . 1 13 13 SER N N 15 114.829 0.300 . . . . . . A 40 SER N . 34699 1 149 . 1 . 1 14 14 ASP H H 1 8.663 0.020 . . . . . . A 41 ASP H . 34699 1 150 . 1 . 1 14 14 ASP HA H 1 4.713 0.020 . . . . . . A 41 ASP HA . 34699 1 151 . 1 . 1 14 14 ASP HB2 H 1 2.847 0.020 . . . . . . A 41 ASP HB2 . 34699 1 152 . 1 . 1 14 14 ASP HB3 H 1 3.092 0.020 . . . . . . A 41 ASP HB3 . 34699 1 153 . 1 . 1 14 14 ASP C C 13 176.205 0.300 . . . . . . A 41 ASP C . 34699 1 154 . 1 . 1 14 14 ASP CA C 13 57.820 0.300 . . . . . . A 41 ASP CA . 34699 1 155 . 1 . 1 14 14 ASP CB C 13 40.511 0.300 . . . . . . A 41 ASP CB . 34699 1 156 . 1 . 1 14 14 ASP N N 15 121.934 0.300 . . . . . . A 41 ASP N . 34699 1 157 . 1 . 1 15 15 GLN H H 1 8.467 0.020 . . . . . . A 42 GLN H . 34699 1 158 . 1 . 1 15 15 GLN HA H 1 4.778 0.020 . . . . . . A 42 GLN HA . 34699 1 159 . 1 . 1 15 15 GLN HB2 H 1 2.031 0.020 . . . . . . A 42 GLN HB2 . 34699 1 160 . 1 . 1 15 15 GLN HB3 H 1 2.031 0.020 . . . . . . A 42 GLN HB3 . 34699 1 161 . 1 . 1 15 15 GLN C C 13 175.886 0.300 . . . . . . A 42 GLN C . 34699 1 162 . 1 . 1 15 15 GLN CA C 13 54.731 0.300 . . . . . . A 42 GLN CA . 34699 1 163 . 1 . 1 15 15 GLN CB C 13 32.385 0.300 . . . . . . A 42 GLN CB . 34699 1 164 . 1 . 1 15 15 GLN N N 15 114.836 0.300 . . . . . . A 42 GLN N . 34699 1 165 . 1 . 1 16 16 GLN H H 1 8.645 0.020 . . . . . . A 43 GLN H . 34699 1 166 . 1 . 1 16 16 GLN HA H 1 5.231 0.020 . . . . . . A 43 GLN HA . 34699 1 167 . 1 . 1 16 16 GLN HB2 H 1 1.423 0.020 . . . . . . A 43 GLN HB2 . 34699 1 168 . 1 . 1 16 16 GLN HB3 H 1 2.014 0.020 . . . . . . A 43 GLN HB3 . 34699 1 169 . 1 . 1 16 16 GLN HG2 H 1 1.999 0.020 . . . . . . A 43 GLN HG2 . 34699 1 170 . 1 . 1 16 16 GLN HG3 H 1 1.999 0.020 . . . . . . A 43 GLN HG3 . 34699 1 171 . 1 . 1 16 16 GLN HE21 H 1 7.144 0.020 . . . . . . A 43 GLN HE21 . 34699 1 172 . 1 . 1 16 16 GLN HE22 H 1 6.604 0.020 . . . . . . A 43 GLN HE22 . 34699 1 173 . 1 . 1 16 16 GLN C C 13 173.631 0.300 . . . . . . A 43 GLN C . 34699 1 174 . 1 . 1 16 16 GLN CA C 13 54.936 0.300 . . . . . . A 43 GLN CA . 34699 1 175 . 1 . 1 16 16 GLN CB C 13 31.295 0.300 . . . . . . A 43 GLN CB . 34699 1 176 . 1 . 1 16 16 GLN CG C 13 32.725 0.300 . . . . . . A 43 GLN CG . 34699 1 177 . 1 . 1 16 16 GLN N N 15 122.659 0.300 . . . . . . A 43 GLN N . 34699 1 178 . 1 . 1 16 16 GLN NE2 N 15 111.082 0.300 . . . . . . A 43 GLN NE2 . 34699 1 179 . 1 . 1 17 17 SER H H 1 8.392 0.020 . . . . . . A 44 SER H . 34699 1 180 . 1 . 1 17 17 SER HA H 1 4.543 0.020 . . . . . . A 44 SER HA . 34699 1 181 . 1 . 1 17 17 SER HB2 H 1 3.605 0.020 . . . . . . A 44 SER HB2 . 34699 1 182 . 1 . 1 17 17 SER HB3 H 1 3.605 0.020 . . . . . . A 44 SER HB3 . 34699 1 183 . 1 . 1 17 17 SER C C 13 172.545 0.300 . . . . . . A 44 SER C . 34699 1 184 . 1 . 1 17 17 SER CA C 13 57.238 0.300 . . . . . . A 44 SER CA . 34699 1 185 . 1 . 1 17 17 SER CB C 13 64.678 0.300 . . . . . . A 44 SER CB . 34699 1 186 . 1 . 1 17 17 SER N N 15 115.519 0.300 . . . . . . A 44 SER N . 34699 1 187 . 1 . 1 18 18 LEU H H 1 8.763 0.020 . . . . . . A 45 LEU H . 34699 1 188 . 1 . 1 18 18 LEU HA H 1 4.662 0.020 . . . . . . A 45 LEU HA . 34699 1 189 . 1 . 1 18 18 LEU HB2 H 1 1.494 0.020 . . . . . . A 45 LEU HB2 . 34699 1 190 . 1 . 1 18 18 LEU HB3 H 1 1.672 0.020 . . . . . . A 45 LEU HB3 . 34699 1 191 . 1 . 1 18 18 LEU HG H 1 1.648 0.020 . . . . . . A 45 LEU HG . 34699 1 192 . 1 . 1 18 18 LEU HD11 H 1 0.896 0.020 . . . . . . A 45 LEU HD11 . 34699 1 193 . 1 . 1 18 18 LEU HD12 H 1 0.896 0.020 . . . . . . A 45 LEU HD12 . 34699 1 194 . 1 . 1 18 18 LEU HD13 H 1 0.896 0.020 . . . . . . A 45 LEU HD13 . 34699 1 195 . 1 . 1 18 18 LEU HD21 H 1 0.925 0.020 . . . . . . A 45 LEU HD21 . 34699 1 196 . 1 . 1 18 18 LEU HD22 H 1 0.925 0.020 . . . . . . A 45 LEU HD22 . 34699 1 197 . 1 . 1 18 18 LEU HD23 H 1 0.925 0.020 . . . . . . A 45 LEU HD23 . 34699 1 198 . 1 . 1 18 18 LEU C C 13 175.791 0.300 . . . . . . A 45 LEU C . 34699 1 199 . 1 . 1 18 18 LEU CA C 13 55.064 0.300 . . . . . . A 45 LEU CA . 34699 1 200 . 1 . 1 18 18 LEU CB C 13 44.171 0.300 . . . . . . A 45 LEU CB . 34699 1 201 . 1 . 1 18 18 LEU CG C 13 28.220 0.300 . . . . . . A 45 LEU CG . 34699 1 202 . 1 . 1 18 18 LEU CD1 C 13 24.386 0.300 . . . . . . A 45 LEU CD1 . 34699 1 203 . 1 . 1 18 18 LEU CD2 C 13 25.428 0.300 . . . . . . A 45 LEU CD2 . 34699 1 204 . 1 . 1 18 18 LEU N N 15 128.209 0.300 . . . . . . A 45 LEU N . 34699 1 205 . 1 . 1 19 19 ASP H H 1 8.509 0.020 . . . . . . A 46 ASP H . 34699 1 206 . 1 . 1 19 19 ASP HA H 1 4.793 0.020 . . . . . . A 46 ASP HA . 34699 1 207 . 1 . 1 19 19 ASP HB2 H 1 2.634 0.020 . . . . . . A 46 ASP HB2 . 34699 1 208 . 1 . 1 19 19 ASP HB3 H 1 2.772 0.020 . . . . . . A 46 ASP HB3 . 34699 1 209 . 1 . 1 19 19 ASP CA C 13 52.824 0.300 . . . . . . A 46 ASP CA . 34699 1 210 . 1 . 1 19 19 ASP CB C 13 41.855 0.300 . . . . . . A 46 ASP CB . 34699 1 211 . 1 . 1 19 19 ASP N N 15 123.638 0.300 . . . . . . A 46 ASP N . 34699 1 212 . 1 . 1 20 20 MET HA H 1 4.230 0.020 . . . . . . A 47 MET HA . 34699 1 213 . 1 . 1 20 20 MET HB2 H 1 2.039 0.020 . . . . . . A 47 MET HB2 . 34699 1 214 . 1 . 1 20 20 MET HB3 H 1 2.148 0.020 . . . . . . A 47 MET HB3 . 34699 1 215 . 1 . 1 20 20 MET HG2 H 1 2.527 0.020 . . . . . . A 47 MET HG2 . 34699 1 216 . 1 . 1 20 20 MET HG3 H 1 2.654 0.020 . . . . . . A 47 MET HG3 . 34699 1 217 . 1 . 1 20 20 MET C C 13 177.812 0.300 . . . . . . A 47 MET C . 34699 1 218 . 1 . 1 20 20 MET CA C 13 57.264 0.300 . . . . . . A 47 MET CA . 34699 1 219 . 1 . 1 20 20 MET CB C 13 31.567 0.300 . . . . . . A 47 MET CB . 34699 1 220 . 1 . 1 21 21 GLN H H 1 8.474 0.020 . . . . . . A 48 GLN H . 34699 1 221 . 1 . 1 21 21 GLN HA H 1 4.148 0.020 . . . . . . A 48 GLN HA . 34699 1 222 . 1 . 1 21 21 GLN HB2 H 1 2.155 0.020 . . . . . . A 48 GLN HB2 . 34699 1 223 . 1 . 1 21 21 GLN HB3 H 1 2.155 0.020 . . . . . . A 48 GLN HB3 . 34699 1 224 . 1 . 1 21 21 GLN HG2 H 1 2.353 0.020 . . . . . . A 48 GLN HG2 . 34699 1 225 . 1 . 1 21 21 GLN HG3 H 1 2.353 0.020 . . . . . . A 48 GLN HG3 . 34699 1 226 . 1 . 1 21 21 GLN C C 13 176.754 0.300 . . . . . . A 48 GLN C . 34699 1 227 . 1 . 1 21 21 GLN CA C 13 57.328 0.300 . . . . . . A 48 GLN CA . 34699 1 228 . 1 . 1 21 21 GLN CB C 13 28.045 0.300 . . . . . . A 48 GLN CB . 34699 1 229 . 1 . 1 21 21 GLN CG C 13 34.380 0.300 . . . . . . A 48 GLN CG . 34699 1 230 . 1 . 1 21 21 GLN N N 15 117.221 0.300 . . . . . . A 48 GLN N . 34699 1 231 . 1 . 1 22 22 GLY H H 1 7.971 0.020 . . . . . . A 49 GLY H . 34699 1 232 . 1 . 1 22 22 GLY HA2 H 1 3.847 0.020 . . . . . . A 49 GLY HA2 . 34699 1 233 . 1 . 1 22 22 GLY HA3 H 1 3.925 0.020 . . . . . . A 49 GLY HA3 . 34699 1 234 . 1 . 1 22 22 GLY C C 13 174.121 0.300 . . . . . . A 49 GLY C . 34699 1 235 . 1 . 1 22 22 GLY CA C 13 45.193 0.300 . . . . . . A 49 GLY CA . 34699 1 236 . 1 . 1 22 22 GLY N N 15 106.321 0.300 . . . . . . A 49 GLY N . 34699 1 237 . 1 . 1 23 23 ASN H H 1 8.153 0.020 . . . . . . A 50 ASN H . 34699 1 238 . 1 . 1 23 23 ASN HA H 1 4.665 0.020 . . . . . . A 50 ASN HA . 34699 1 239 . 1 . 1 23 23 ASN HB2 H 1 2.814 0.020 . . . . . . A 50 ASN HB2 . 34699 1 240 . 1 . 1 23 23 ASN HB3 H 1 3.201 0.020 . . . . . . A 50 ASN HB3 . 34699 1 241 . 1 . 1 23 23 ASN HD21 H 1 7.498 0.020 . . . . . . A 50 ASN HD21 . 34699 1 242 . 1 . 1 23 23 ASN HD22 H 1 6.829 0.020 . . . . . . A 50 ASN HD22 . 34699 1 243 . 1 . 1 23 23 ASN C C 13 174.040 0.300 . . . . . . A 50 ASN C . 34699 1 244 . 1 . 1 23 23 ASN CA C 13 54.376 0.300 . . . . . . A 50 ASN CA . 34699 1 245 . 1 . 1 23 23 ASN CB C 13 38.603 0.300 . . . . . . A 50 ASN CB . 34699 1 246 . 1 . 1 23 23 ASN N N 15 117.490 0.300 . . . . . . A 50 ASN N . 34699 1 247 . 1 . 1 23 23 ASN ND2 N 15 112.403 0.300 . . . . . . A 50 ASN ND2 . 34699 1 248 . 1 . 1 24 24 VAL H H 1 7.812 0.020 . . . . . . A 51 VAL H . 34699 1 249 . 1 . 1 24 24 VAL HA H 1 4.896 0.020 . . . . . . A 51 VAL HA . 34699 1 250 . 1 . 1 24 24 VAL HB H 1 1.764 0.020 . . . . . . A 51 VAL HB . 34699 1 251 . 1 . 1 24 24 VAL HG11 H 1 0.750 0.020 . . . . . . A 51 VAL HG11 . 34699 1 252 . 1 . 1 24 24 VAL HG12 H 1 0.750 0.020 . . . . . . A 51 VAL HG12 . 34699 1 253 . 1 . 1 24 24 VAL HG13 H 1 0.750 0.020 . . . . . . A 51 VAL HG13 . 34699 1 254 . 1 . 1 24 24 VAL HG21 H 1 0.875 0.020 . . . . . . A 51 VAL HG21 . 34699 1 255 . 1 . 1 24 24 VAL HG22 H 1 0.875 0.020 . . . . . . A 51 VAL HG22 . 34699 1 256 . 1 . 1 24 24 VAL HG23 H 1 0.875 0.020 . . . . . . A 51 VAL HG23 . 34699 1 257 . 1 . 1 24 24 VAL C C 13 174.871 0.300 . . . . . . A 51 VAL C . 34699 1 258 . 1 . 1 24 24 VAL CA C 13 61.581 0.300 . . . . . . A 51 VAL CA . 34699 1 259 . 1 . 1 24 24 VAL CB C 13 34.974 0.300 . . . . . . A 51 VAL CB . 34699 1 260 . 1 . 1 24 24 VAL CG1 C 13 21.120 0.300 . . . . . . A 51 VAL CG1 . 34699 1 261 . 1 . 1 24 24 VAL CG2 C 13 21.436 0.300 . . . . . . A 51 VAL CG2 . 34699 1 262 . 1 . 1 24 24 VAL N N 15 120.185 0.300 . . . . . . A 51 VAL N . 34699 1 263 . 1 . 1 25 25 VAL H H 1 8.528 0.020 . . . . . . A 52 VAL H . 34699 1 264 . 1 . 1 25 25 VAL HA H 1 4.617 0.020 . . . . . . A 52 VAL HA . 34699 1 265 . 1 . 1 25 25 VAL HB H 1 1.380 0.020 . . . . . . A 52 VAL HB . 34699 1 266 . 1 . 1 25 25 VAL HG11 H 1 -0.031 0.020 . . . . . . A 52 VAL HG11 . 34699 1 267 . 1 . 1 25 25 VAL HG12 H 1 -0.031 0.020 . . . . . . A 52 VAL HG12 . 34699 1 268 . 1 . 1 25 25 VAL HG13 H 1 -0.031 0.020 . . . . . . A 52 VAL HG13 . 34699 1 269 . 1 . 1 25 25 VAL HG21 H 1 0.062 0.020 . . . . . . A 52 VAL HG21 . 34699 1 270 . 1 . 1 25 25 VAL HG22 H 1 0.062 0.020 . . . . . . A 52 VAL HG22 . 34699 1 271 . 1 . 1 25 25 VAL HG23 H 1 0.062 0.020 . . . . . . A 52 VAL HG23 . 34699 1 272 . 1 . 1 25 25 VAL C C 13 172.392 0.300 . . . . . . A 52 VAL C . 34699 1 273 . 1 . 1 25 25 VAL CA C 13 59.658 0.300 . . . . . . A 52 VAL CA . 34699 1 274 . 1 . 1 25 25 VAL CB C 13 34.034 0.300 . . . . . . A 52 VAL CB . 34699 1 275 . 1 . 1 25 25 VAL CG1 C 13 20.841 0.300 . . . . . . A 52 VAL CG1 . 34699 1 276 . 1 . 1 25 25 VAL CG2 C 13 20.771 0.300 . . . . . . A 52 VAL CG2 . 34699 1 277 . 1 . 1 25 25 VAL N N 15 126.554 0.300 . . . . . . A 52 VAL N . 34699 1 278 . 1 . 1 26 26 THR H H 1 8.159 0.020 . . . . . . A 53 THR H . 34699 1 279 . 1 . 1 26 26 THR HA H 1 4.834 0.020 . . . . . . A 53 THR HA . 34699 1 280 . 1 . 1 26 26 THR HB H 1 3.711 0.020 . . . . . . A 53 THR HB . 34699 1 281 . 1 . 1 26 26 THR HG21 H 1 0.992 0.020 . . . . . . A 53 THR HG21 . 34699 1 282 . 1 . 1 26 26 THR HG22 H 1 0.992 0.020 . . . . . . A 53 THR HG22 . 34699 1 283 . 1 . 1 26 26 THR HG23 H 1 0.992 0.020 . . . . . . A 53 THR HG23 . 34699 1 284 . 1 . 1 26 26 THR C C 13 173.133 0.300 . . . . . . A 53 THR C . 34699 1 285 . 1 . 1 26 26 THR CA C 13 61.749 0.300 . . . . . . A 53 THR CA . 34699 1 286 . 1 . 1 26 26 THR CB C 13 70.026 0.300 . . . . . . A 53 THR CB . 34699 1 287 . 1 . 1 26 26 THR CG2 C 13 21.363 0.300 . . . . . . A 53 THR CG2 . 34699 1 288 . 1 . 1 26 26 THR N N 15 121.304 0.300 . . . . . . A 53 THR N . 34699 1 289 . 1 . 1 27 27 PHE H H 1 10.045 0.020 . . . . . . A 54 PHE H . 34699 1 290 . 1 . 1 27 27 PHE HA H 1 5.097 0.020 . . . . . . A 54 PHE HA . 34699 1 291 . 1 . 1 27 27 PHE HB2 H 1 2.837 0.020 . . . . . . A 54 PHE HB2 . 34699 1 292 . 1 . 1 27 27 PHE HB3 H 1 3.154 0.020 . . . . . . A 54 PHE HB3 . 34699 1 293 . 1 . 1 27 27 PHE HD1 H 1 7.078 0.020 . . . . . . A 54 PHE HD1 . 34699 1 294 . 1 . 1 27 27 PHE HD2 H 1 7.078 0.020 . . . . . . A 54 PHE HD2 . 34699 1 295 . 1 . 1 27 27 PHE HE1 H 1 6.582 0.020 . . . . . . A 54 PHE HE1 . 34699 1 296 . 1 . 1 27 27 PHE HE2 H 1 6.582 0.020 . . . . . . A 54 PHE HE2 . 34699 1 297 . 1 . 1 27 27 PHE HZ H 1 6.344 0.020 . . . . . . A 54 PHE HZ . 34699 1 298 . 1 . 1 27 27 PHE C C 13 175.210 0.300 . . . . . . A 54 PHE C . 34699 1 299 . 1 . 1 27 27 PHE CA C 13 56.423 0.300 . . . . . . A 54 PHE CA . 34699 1 300 . 1 . 1 27 27 PHE CB C 13 41.325 0.300 . . . . . . A 54 PHE CB . 34699 1 301 . 1 . 1 27 27 PHE CD1 C 13 133.689 0.300 . . . . . . A 54 PHE CD1 . 34699 1 302 . 1 . 1 27 27 PHE CE1 C 13 130.453 0.300 . . . . . . A 54 PHE CE1 . 34699 1 303 . 1 . 1 27 27 PHE CZ C 13 129.225 0.300 . . . . . . A 54 PHE CZ . 34699 1 304 . 1 . 1 27 27 PHE N N 15 128.184 0.300 . . . . . . A 54 PHE N . 34699 1 305 . 1 . 1 28 28 THR H H 1 8.338 0.020 . . . . . . A 55 THR H . 34699 1 306 . 1 . 1 28 28 THR HA H 1 5.171 0.020 . . . . . . A 55 THR HA . 34699 1 307 . 1 . 1 28 28 THR HB H 1 4.166 0.020 . . . . . . A 55 THR HB . 34699 1 308 . 1 . 1 28 28 THR HG21 H 1 1.127 0.020 . . . . . . A 55 THR HG21 . 34699 1 309 . 1 . 1 28 28 THR HG22 H 1 1.127 0.020 . . . . . . A 55 THR HG22 . 34699 1 310 . 1 . 1 28 28 THR HG23 H 1 1.127 0.020 . . . . . . A 55 THR HG23 . 34699 1 311 . 1 . 1 28 28 THR C C 13 173.850 0.300 . . . . . . A 55 THR C . 34699 1 312 . 1 . 1 28 28 THR CA C 13 60.337 0.300 . . . . . . A 55 THR CA . 34699 1 313 . 1 . 1 28 28 THR CB C 13 72.517 0.300 . . . . . . A 55 THR CB . 34699 1 314 . 1 . 1 28 28 THR CG2 C 13 22.501 0.300 . . . . . . A 55 THR CG2 . 34699 1 315 . 1 . 1 28 28 THR N N 15 113.015 0.300 . . . . . . A 55 THR N . 34699 1 316 . 1 . 1 29 29 GLY H H 1 8.233 0.020 . . . . . . A 56 GLY H . 34699 1 317 . 1 . 1 29 29 GLY HA2 H 1 3.651 0.020 . . . . . . A 56 GLY HA2 . 34699 1 318 . 1 . 1 29 29 GLY HA3 H 1 4.375 0.020 . . . . . . A 56 GLY HA3 . 34699 1 319 . 1 . 1 29 29 GLY C C 13 172.913 0.300 . . . . . . A 56 GLY C . 34699 1 320 . 1 . 1 29 29 GLY CA C 13 46.692 0.300 . . . . . . A 56 GLY CA . 34699 1 321 . 1 . 1 29 29 GLY N N 15 110.395 0.300 . . . . . . A 56 GLY N . 34699 1 322 . 1 . 1 30 30 ASN H H 1 9.597 0.020 . . . . . . A 57 ASN H . 34699 1 323 . 1 . 1 30 30 ASN HA H 1 4.303 0.020 . . . . . . A 57 ASN HA . 34699 1 324 . 1 . 1 30 30 ASN HB2 H 1 2.573 0.020 . . . . . . A 57 ASN HB2 . 34699 1 325 . 1 . 1 30 30 ASN HB3 H 1 2.865 0.020 . . . . . . A 57 ASN HB3 . 34699 1 326 . 1 . 1 30 30 ASN HD21 H 1 7.768 0.020 . . . . . . A 57 ASN HD21 . 34699 1 327 . 1 . 1 30 30 ASN HD22 H 1 6.769 0.020 . . . . . . A 57 ASN HD22 . 34699 1 328 . 1 . 1 30 30 ASN C C 13 173.959 0.300 . . . . . . A 57 ASN C . 34699 1 329 . 1 . 1 30 30 ASN CA C 13 53.808 0.300 . . . . . . A 57 ASN CA . 34699 1 330 . 1 . 1 30 30 ASN CB C 13 37.610 0.300 . . . . . . A 57 ASN CB . 34699 1 331 . 1 . 1 30 30 ASN N N 15 124.806 0.300 . . . . . . A 57 ASN N . 34699 1 332 . 1 . 1 30 30 ASN ND2 N 15 112.375 0.300 . . . . . . A 57 ASN ND2 . 34699 1 333 . 1 . 1 31 31 VAL H H 1 8.512 0.020 . . . . . . A 58 VAL H . 34699 1 334 . 1 . 1 31 31 VAL HA H 1 4.477 0.020 . . . . . . A 58 VAL HA . 34699 1 335 . 1 . 1 31 31 VAL HB H 1 1.919 0.020 . . . . . . A 58 VAL HB . 34699 1 336 . 1 . 1 31 31 VAL HG11 H 1 0.687 0.020 . . . . . . A 58 VAL HG11 . 34699 1 337 . 1 . 1 31 31 VAL HG12 H 1 0.687 0.020 . . . . . . A 58 VAL HG12 . 34699 1 338 . 1 . 1 31 31 VAL HG13 H 1 0.687 0.020 . . . . . . A 58 VAL HG13 . 34699 1 339 . 1 . 1 31 31 VAL HG21 H 1 0.770 0.020 . . . . . . A 58 VAL HG21 . 34699 1 340 . 1 . 1 31 31 VAL HG22 H 1 0.770 0.020 . . . . . . A 58 VAL HG22 . 34699 1 341 . 1 . 1 31 31 VAL HG23 H 1 0.770 0.020 . . . . . . A 58 VAL HG23 . 34699 1 342 . 1 . 1 31 31 VAL C C 13 177.050 0.300 . . . . . . A 58 VAL C . 34699 1 343 . 1 . 1 31 31 VAL CA C 13 62.971 0.300 . . . . . . A 58 VAL CA . 34699 1 344 . 1 . 1 31 31 VAL CB C 13 31.468 0.300 . . . . . . A 58 VAL CB . 34699 1 345 . 1 . 1 31 31 VAL CG1 C 13 22.961 0.300 . . . . . . A 58 VAL CG1 . 34699 1 346 . 1 . 1 31 31 VAL CG2 C 13 20.939 0.300 . . . . . . A 58 VAL CG2 . 34699 1 347 . 1 . 1 31 31 VAL N N 15 120.526 0.300 . . . . . . A 58 VAL N . 34699 1 348 . 1 . 1 32 32 ILE H H 1 8.913 0.020 . . . . . . A 59 ILE H . 34699 1 349 . 1 . 1 32 32 ILE HA H 1 4.921 0.020 . . . . . . A 59 ILE HA . 34699 1 350 . 1 . 1 32 32 ILE HB H 1 1.615 0.020 . . . . . . A 59 ILE HB . 34699 1 351 . 1 . 1 32 32 ILE HG13 H 1 1.442 0.020 . . . . . . A 59 ILE HG13 . 34699 1 352 . 1 . 1 32 32 ILE HG21 H 1 0.759 0.020 . . . . . . A 59 ILE HG21 . 34699 1 353 . 1 . 1 32 32 ILE HG22 H 1 0.759 0.020 . . . . . . A 59 ILE HG22 . 34699 1 354 . 1 . 1 32 32 ILE HG23 H 1 0.759 0.020 . . . . . . A 59 ILE HG23 . 34699 1 355 . 1 . 1 32 32 ILE HD11 H 1 0.756 0.020 . . . . . . A 59 ILE HD11 . 34699 1 356 . 1 . 1 32 32 ILE HD12 H 1 0.756 0.020 . . . . . . A 59 ILE HD12 . 34699 1 357 . 1 . 1 32 32 ILE HD13 H 1 0.756 0.020 . . . . . . A 59 ILE HD13 . 34699 1 358 . 1 . 1 32 32 ILE C C 13 175.750 0.300 . . . . . . A 59 ILE C . 34699 1 359 . 1 . 1 32 32 ILE CA C 13 60.655 0.300 . . . . . . A 59 ILE CA . 34699 1 360 . 1 . 1 32 32 ILE CB C 13 40.776 0.300 . . . . . . A 59 ILE CB . 34699 1 361 . 1 . 1 32 32 ILE CG1 C 13 27.235 0.300 . . . . . . A 59 ILE CG1 . 34699 1 362 . 1 . 1 32 32 ILE CG2 C 13 17.662 0.300 . . . . . . A 59 ILE CG2 . 34699 1 363 . 1 . 1 32 32 ILE CD1 C 13 13.657 0.300 . . . . . . A 59 ILE CD1 . 34699 1 364 . 1 . 1 32 32 ILE N N 15 127.899 0.300 . . . . . . A 59 ILE N . 34699 1 365 . 1 . 1 33 33 VAL H H 1 9.506 0.020 . . . . . . A 60 VAL H . 34699 1 366 . 1 . 1 33 33 VAL HA H 1 4.792 0.020 . . . . . . A 60 VAL HA . 34699 1 367 . 1 . 1 33 33 VAL HB H 1 2.154 0.020 . . . . . . A 60 VAL HB . 34699 1 368 . 1 . 1 33 33 VAL HG11 H 1 0.743 0.020 . . . . . . A 60 VAL HG11 . 34699 1 369 . 1 . 1 33 33 VAL HG12 H 1 0.743 0.020 . . . . . . A 60 VAL HG12 . 34699 1 370 . 1 . 1 33 33 VAL HG13 H 1 0.743 0.020 . . . . . . A 60 VAL HG13 . 34699 1 371 . 1 . 1 33 33 VAL HG21 H 1 0.743 0.020 . . . . . . A 60 VAL HG21 . 34699 1 372 . 1 . 1 33 33 VAL HG22 H 1 0.743 0.020 . . . . . . A 60 VAL HG22 . 34699 1 373 . 1 . 1 33 33 VAL HG23 H 1 0.743 0.020 . . . . . . A 60 VAL HG23 . 34699 1 374 . 1 . 1 33 33 VAL C C 13 174.861 0.300 . . . . . . A 60 VAL C . 34699 1 375 . 1 . 1 33 33 VAL CA C 13 60.552 0.300 . . . . . . A 60 VAL CA . 34699 1 376 . 1 . 1 33 33 VAL CB C 13 33.248 0.300 . . . . . . A 60 VAL CB . 34699 1 377 . 1 . 1 33 33 VAL N N 15 130.753 0.300 . . . . . . A 60 VAL N . 34699 1 378 . 1 . 1 34 34 THR H H 1 9.587 0.020 . . . . . . A 61 THR H . 34699 1 379 . 1 . 1 34 34 THR HA H 1 5.431 0.020 . . . . . . A 61 THR HA . 34699 1 380 . 1 . 1 34 34 THR HB H 1 4.132 0.020 . . . . . . A 61 THR HB . 34699 1 381 . 1 . 1 34 34 THR HG21 H 1 1.184 0.020 . . . . . . A 61 THR HG21 . 34699 1 382 . 1 . 1 34 34 THR HG22 H 1 1.184 0.020 . . . . . . A 61 THR HG22 . 34699 1 383 . 1 . 1 34 34 THR HG23 H 1 1.184 0.020 . . . . . . A 61 THR HG23 . 34699 1 384 . 1 . 1 34 34 THR C C 13 173.818 0.300 . . . . . . A 61 THR C . 34699 1 385 . 1 . 1 34 34 THR CA C 13 59.802 0.300 . . . . . . A 61 THR CA . 34699 1 386 . 1 . 1 34 34 THR CB C 13 71.844 0.300 . . . . . . A 61 THR CB . 34699 1 387 . 1 . 1 34 34 THR CG2 C 13 22.198 0.300 . . . . . . A 61 THR CG2 . 34699 1 388 . 1 . 1 34 34 THR N N 15 119.633 0.300 . . . . . . A 61 THR N . 34699 1 389 . 1 . 1 35 35 GLN H H 1 8.468 0.020 . . . . . . A 62 GLN H . 34699 1 390 . 1 . 1 35 35 GLN HA H 1 4.670 0.020 . . . . . . A 62 GLN HA . 34699 1 391 . 1 . 1 35 35 GLN HB2 H 1 2.330 0.020 . . . . . . A 62 GLN HB2 . 34699 1 392 . 1 . 1 35 35 GLN HB3 H 1 2.330 0.020 . . . . . . A 62 GLN HB3 . 34699 1 393 . 1 . 1 35 35 GLN HG2 H 1 2.094 0.020 . . . . . . A 62 GLN HG2 . 34699 1 394 . 1 . 1 35 35 GLN HG3 H 1 2.094 0.020 . . . . . . A 62 GLN HG3 . 34699 1 395 . 1 . 1 35 35 GLN HE21 H 1 7.562 0.020 . . . . . . A 62 GLN HE21 . 34699 1 396 . 1 . 1 35 35 GLN HE22 H 1 6.589 0.020 . . . . . . A 62 GLN HE22 . 34699 1 397 . 1 . 1 35 35 GLN C C 13 175.416 0.300 . . . . . . A 62 GLN C . 34699 1 398 . 1 . 1 35 35 GLN CA C 13 55.155 0.300 . . . . . . A 62 GLN CA . 34699 1 399 . 1 . 1 35 35 GLN CB C 13 29.347 0.300 . . . . . . A 62 GLN CB . 34699 1 400 . 1 . 1 35 35 GLN CG C 13 32.724 0.300 . . . . . . A 62 GLN CG . 34699 1 401 . 1 . 1 35 35 GLN N N 15 124.897 0.300 . . . . . . A 62 GLN N . 34699 1 402 . 1 . 1 35 35 GLN NE2 N 15 108.484 0.300 . . . . . . A 62 GLN NE2 . 34699 1 403 . 1 . 1 36 36 GLY H H 1 9.291 0.020 . . . . . . A 63 GLY H . 34699 1 404 . 1 . 1 36 36 GLY HA2 H 1 3.602 0.020 . . . . . . A 63 GLY HA2 . 34699 1 405 . 1 . 1 36 36 GLY HA3 H 1 4.324 0.020 . . . . . . A 63 GLY HA3 . 34699 1 406 . 1 . 1 36 36 GLY C C 13 175.977 0.300 . . . . . . A 63 GLY C . 34699 1 407 . 1 . 1 36 36 GLY CA C 13 46.863 0.300 . . . . . . A 63 GLY CA . 34699 1 408 . 1 . 1 36 36 GLY N N 15 117.002 0.300 . . . . . . A 63 GLY N . 34699 1 409 . 1 . 1 37 37 THR H H 1 9.698 0.020 . . . . . . A 64 THR H . 34699 1 410 . 1 . 1 37 37 THR HA H 1 4.344 0.020 . . . . . . A 64 THR HA . 34699 1 411 . 1 . 1 37 37 THR HB H 1 4.447 0.020 . . . . . . A 64 THR HB . 34699 1 412 . 1 . 1 37 37 THR HG21 H 1 1.415 0.020 . . . . . . A 64 THR HG21 . 34699 1 413 . 1 . 1 37 37 THR HG22 H 1 1.415 0.020 . . . . . . A 64 THR HG22 . 34699 1 414 . 1 . 1 37 37 THR HG23 H 1 1.415 0.020 . . . . . . A 64 THR HG23 . 34699 1 415 . 1 . 1 37 37 THR C C 13 174.988 0.300 . . . . . . A 64 THR C . 34699 1 416 . 1 . 1 37 37 THR CA C 13 63.072 0.300 . . . . . . A 64 THR CA . 34699 1 417 . 1 . 1 37 37 THR CB C 13 69.681 0.300 . . . . . . A 64 THR CB . 34699 1 418 . 1 . 1 37 37 THR CG2 C 13 21.938 0.300 . . . . . . A 64 THR CG2 . 34699 1 419 . 1 . 1 37 37 THR N N 15 121.710 0.300 . . . . . . A 64 THR N . 34699 1 420 . 1 . 1 38 38 ILE H H 1 8.152 0.020 . . . . . . A 65 ILE H . 34699 1 421 . 1 . 1 38 38 ILE HA H 1 4.532 0.020 . . . . . . A 65 ILE HA . 34699 1 422 . 1 . 1 38 38 ILE HB H 1 2.318 0.020 . . . . . . A 65 ILE HB . 34699 1 423 . 1 . 1 38 38 ILE HG21 H 1 0.657 0.020 . . . . . . A 65 ILE HG21 . 34699 1 424 . 1 . 1 38 38 ILE HG22 H 1 0.657 0.020 . . . . . . A 65 ILE HG22 . 34699 1 425 . 1 . 1 38 38 ILE HG23 H 1 0.657 0.020 . . . . . . A 65 ILE HG23 . 34699 1 426 . 1 . 1 38 38 ILE HD11 H 1 0.883 0.020 . . . . . . A 65 ILE HD11 . 34699 1 427 . 1 . 1 38 38 ILE HD12 H 1 0.883 0.020 . . . . . . A 65 ILE HD12 . 34699 1 428 . 1 . 1 38 38 ILE HD13 H 1 0.883 0.020 . . . . . . A 65 ILE HD13 . 34699 1 429 . 1 . 1 38 38 ILE C C 13 177.022 0.300 . . . . . . A 65 ILE C . 34699 1 430 . 1 . 1 38 38 ILE CA C 13 62.087 0.300 . . . . . . A 65 ILE CA . 34699 1 431 . 1 . 1 38 38 ILE CB C 13 37.436 0.300 . . . . . . A 65 ILE CB . 34699 1 432 . 1 . 1 38 38 ILE CG1 C 13 29.029 0.300 . . . . . . A 65 ILE CG1 . 34699 1 433 . 1 . 1 38 38 ILE CG2 C 13 15.974 0.300 . . . . . . A 65 ILE CG2 . 34699 1 434 . 1 . 1 38 38 ILE CD1 C 13 13.876 0.300 . . . . . . A 65 ILE CD1 . 34699 1 435 . 1 . 1 38 38 ILE N N 15 123.151 0.300 . . . . . . A 65 ILE N . 34699 1 436 . 1 . 1 39 39 LYS H H 1 8.925 0.020 . . . . . . A 66 LYS H . 34699 1 437 . 1 . 1 39 39 LYS HA H 1 5.338 0.020 . . . . . . A 66 LYS HA . 34699 1 438 . 1 . 1 39 39 LYS HB2 H 1 1.503 0.020 . . . . . . A 66 LYS HB2 . 34699 1 439 . 1 . 1 39 39 LYS HB3 H 1 1.503 0.020 . . . . . . A 66 LYS HB3 . 34699 1 440 . 1 . 1 39 39 LYS HG2 H 1 1.147 0.020 . . . . . . A 66 LYS HG2 . 34699 1 441 . 1 . 1 39 39 LYS HG3 H 1 1.147 0.020 . . . . . . A 66 LYS HG3 . 34699 1 442 . 1 . 1 39 39 LYS C C 13 176.396 0.300 . . . . . . A 66 LYS C . 34699 1 443 . 1 . 1 39 39 LYS CA C 13 54.778 0.300 . . . . . . A 66 LYS CA . 34699 1 444 . 1 . 1 39 39 LYS CB C 13 35.887 0.300 . . . . . . A 66 LYS CB . 34699 1 445 . 1 . 1 39 39 LYS CG C 13 24.455 0.300 . . . . . . A 66 LYS CG . 34699 1 446 . 1 . 1 39 39 LYS CD C 13 28.847 0.300 . . . . . . A 66 LYS CD . 34699 1 447 . 1 . 1 39 39 LYS CE C 13 41.775 0.300 . . . . . . A 66 LYS CE . 34699 1 448 . 1 . 1 39 39 LYS N N 15 128.103 0.300 . . . . . . A 66 LYS N . 34699 1 449 . 1 . 1 40 40 ILE H H 1 9.487 0.020 . . . . . . A 67 ILE H . 34699 1 450 . 1 . 1 40 40 ILE HA H 1 5.169 0.020 . . . . . . A 67 ILE HA . 34699 1 451 . 1 . 1 40 40 ILE HB H 1 1.537 0.020 . . . . . . A 67 ILE HB . 34699 1 452 . 1 . 1 40 40 ILE HG12 H 1 1.231 0.020 . . . . . . A 67 ILE HG12 . 34699 1 453 . 1 . 1 40 40 ILE HG21 H 1 0.838 0.020 . . . . . . A 67 ILE HG21 . 34699 1 454 . 1 . 1 40 40 ILE HG22 H 1 0.838 0.020 . . . . . . A 67 ILE HG22 . 34699 1 455 . 1 . 1 40 40 ILE HG23 H 1 0.838 0.020 . . . . . . A 67 ILE HG23 . 34699 1 456 . 1 . 1 40 40 ILE HD11 H 1 0.761 0.020 . . . . . . A 67 ILE HD11 . 34699 1 457 . 1 . 1 40 40 ILE HD12 H 1 0.761 0.020 . . . . . . A 67 ILE HD12 . 34699 1 458 . 1 . 1 40 40 ILE HD13 H 1 0.761 0.020 . . . . . . A 67 ILE HD13 . 34699 1 459 . 1 . 1 40 40 ILE C C 13 174.264 0.300 . . . . . . A 67 ILE C . 34699 1 460 . 1 . 1 40 40 ILE CA C 13 59.432 0.300 . . . . . . A 67 ILE CA . 34699 1 461 . 1 . 1 40 40 ILE CB C 13 42.474 0.300 . . . . . . A 67 ILE CB . 34699 1 462 . 1 . 1 40 40 ILE CG1 C 13 28.493 0.300 . . . . . . A 67 ILE CG1 . 34699 1 463 . 1 . 1 40 40 ILE CG2 C 13 15.522 0.300 . . . . . . A 67 ILE CG2 . 34699 1 464 . 1 . 1 40 40 ILE CD1 C 13 12.790 0.300 . . . . . . A 67 ILE CD1 . 34699 1 465 . 1 . 1 40 40 ILE N N 15 128.225 0.300 . . . . . . A 67 ILE N . 34699 1 466 . 1 . 1 41 41 ASN H H 1 8.304 0.020 . . . . . . A 68 ASN H . 34699 1 467 . 1 . 1 41 41 ASN HA H 1 5.686 0.020 . . . . . . A 68 ASN HA . 34699 1 468 . 1 . 1 41 41 ASN HB2 H 1 2.664 0.020 . . . . . . A 68 ASN HB2 . 34699 1 469 . 1 . 1 41 41 ASN HB3 H 1 2.916 0.020 . . . . . . A 68 ASN HB3 . 34699 1 470 . 1 . 1 41 41 ASN HD21 H 1 7.240 0.020 . . . . . . A 68 ASN HD21 . 34699 1 471 . 1 . 1 41 41 ASN HD22 H 1 6.597 0.020 . . . . . . A 68 ASN HD22 . 34699 1 472 . 1 . 1 41 41 ASN C C 13 173.453 0.300 . . . . . . A 68 ASN C . 34699 1 473 . 1 . 1 41 41 ASN CA C 13 51.802 0.300 . . . . . . A 68 ASN CA . 34699 1 474 . 1 . 1 41 41 ASN CB C 13 40.628 0.300 . . . . . . A 68 ASN CB . 34699 1 475 . 1 . 1 41 41 ASN N N 15 125.246 0.300 . . . . . . A 68 ASN N . 34699 1 476 . 1 . 1 41 41 ASN ND2 N 15 111.076 0.300 . . . . . . A 68 ASN ND2 . 34699 1 477 . 1 . 1 42 42 ALA H H 1 8.649 0.020 . . . . . . A 69 ALA H . 34699 1 478 . 1 . 1 42 42 ALA HA H 1 4.789 0.020 . . . . . . A 69 ALA HA . 34699 1 479 . 1 . 1 42 42 ALA HB1 H 1 1.280 0.020 . . . . . . A 69 ALA HB1 . 34699 1 480 . 1 . 1 42 42 ALA HB2 H 1 1.280 0.020 . . . . . . A 69 ALA HB2 . 34699 1 481 . 1 . 1 42 42 ALA HB3 H 1 1.280 0.020 . . . . . . A 69 ALA HB3 . 34699 1 482 . 1 . 1 42 42 ALA C C 13 174.594 0.300 . . . . . . A 69 ALA C . 34699 1 483 . 1 . 1 42 42 ALA CA C 13 51.189 0.300 . . . . . . A 69 ALA CA . 34699 1 484 . 1 . 1 42 42 ALA CB C 13 22.109 0.300 . . . . . . A 69 ALA CB . 34699 1 485 . 1 . 1 42 42 ALA N N 15 122.757 0.300 . . . . . . A 69 ALA N . 34699 1 486 . 1 . 1 43 43 ASP H H 1 8.420 0.020 . . . . . . A 70 ASP H . 34699 1 487 . 1 . 1 43 43 ASP HA H 1 4.918 0.020 . . . . . . A 70 ASP HA . 34699 1 488 . 1 . 1 43 43 ASP HB2 H 1 2.746 0.020 . . . . . . A 70 ASP HB2 . 34699 1 489 . 1 . 1 43 43 ASP HB3 H 1 2.902 0.020 . . . . . . A 70 ASP HB3 . 34699 1 490 . 1 . 1 43 43 ASP C C 13 176.182 0.300 . . . . . . A 70 ASP C . 34699 1 491 . 1 . 1 43 43 ASP CA C 13 56.771 0.300 . . . . . . A 70 ASP CA . 34699 1 492 . 1 . 1 43 43 ASP CB C 13 42.338 0.300 . . . . . . A 70 ASP CB . 34699 1 493 . 1 . 1 43 43 ASP N N 15 118.725 0.300 . . . . . . A 70 ASP N . 34699 1 494 . 1 . 1 44 44 LYS H H 1 7.994 0.020 . . . . . . A 71 LYS H . 34699 1 495 . 1 . 1 44 44 LYS HA H 1 5.468 0.020 . . . . . . A 71 LYS HA . 34699 1 496 . 1 . 1 44 44 LYS HB2 H 1 1.756 0.020 . . . . . . A 71 LYS HB2 . 34699 1 497 . 1 . 1 44 44 LYS HB3 H 1 1.912 0.020 . . . . . . A 71 LYS HB3 . 34699 1 498 . 1 . 1 44 44 LYS HG2 H 1 1.447 0.020 . . . . . . A 71 LYS HG2 . 34699 1 499 . 1 . 1 44 44 LYS HG3 H 1 1.447 0.020 . . . . . . A 71 LYS HG3 . 34699 1 500 . 1 . 1 44 44 LYS C C 13 174.595 0.300 . . . . . . A 71 LYS C . 34699 1 501 . 1 . 1 44 44 LYS CA C 13 54.663 0.300 . . . . . . A 71 LYS CA . 34699 1 502 . 1 . 1 44 44 LYS CB C 13 35.914 0.300 . . . . . . A 71 LYS CB . 34699 1 503 . 1 . 1 44 44 LYS CG C 13 24.707 0.300 . . . . . . A 71 LYS CG . 34699 1 504 . 1 . 1 44 44 LYS CD C 13 29.603 0.300 . . . . . . A 71 LYS CD . 34699 1 505 . 1 . 1 44 44 LYS CE C 13 42.263 0.300 . . . . . . A 71 LYS CE . 34699 1 506 . 1 . 1 44 44 LYS N N 15 119.410 0.300 . . . . . . A 71 LYS N . 34699 1 507 . 1 . 1 45 45 VAL H H 1 9.714 0.020 . . . . . . A 72 VAL H . 34699 1 508 . 1 . 1 45 45 VAL HA H 1 5.617 0.020 . . . . . . A 72 VAL HA . 34699 1 509 . 1 . 1 45 45 VAL HB H 1 1.948 0.020 . . . . . . A 72 VAL HB . 34699 1 510 . 1 . 1 45 45 VAL HG11 H 1 0.826 0.020 . . . . . . A 72 VAL HG11 . 34699 1 511 . 1 . 1 45 45 VAL HG12 H 1 0.826 0.020 . . . . . . A 72 VAL HG12 . 34699 1 512 . 1 . 1 45 45 VAL HG13 H 1 0.826 0.020 . . . . . . A 72 VAL HG13 . 34699 1 513 . 1 . 1 45 45 VAL HG21 H 1 0.848 0.020 . . . . . . A 72 VAL HG21 . 34699 1 514 . 1 . 1 45 45 VAL HG22 H 1 0.848 0.020 . . . . . . A 72 VAL HG22 . 34699 1 515 . 1 . 1 45 45 VAL HG23 H 1 0.848 0.020 . . . . . . A 72 VAL HG23 . 34699 1 516 . 1 . 1 45 45 VAL C C 13 173.222 0.300 . . . . . . A 72 VAL C . 34699 1 517 . 1 . 1 45 45 VAL CA C 13 59.928 0.300 . . . . . . A 72 VAL CA . 34699 1 518 . 1 . 1 45 45 VAL CB C 13 36.677 0.300 . . . . . . A 72 VAL CB . 34699 1 519 . 1 . 1 45 45 VAL CG1 C 13 23.482 0.300 . . . . . . A 72 VAL CG1 . 34699 1 520 . 1 . 1 45 45 VAL CG2 C 13 22.073 0.300 . . . . . . A 72 VAL CG2 . 34699 1 521 . 1 . 1 45 45 VAL N N 15 127.287 0.300 . . . . . . A 72 VAL N . 34699 1 522 . 1 . 1 46 46 VAL H H 1 9.788 0.020 . . . . . . A 73 VAL H . 34699 1 523 . 1 . 1 46 46 VAL HA H 1 4.978 0.020 . . . . . . A 73 VAL HA . 34699 1 524 . 1 . 1 46 46 VAL HB H 1 2.192 0.020 . . . . . . A 73 VAL HB . 34699 1 525 . 1 . 1 46 46 VAL HG11 H 1 0.869 0.020 . . . . . . A 73 VAL HG11 . 34699 1 526 . 1 . 1 46 46 VAL HG12 H 1 0.869 0.020 . . . . . . A 73 VAL HG12 . 34699 1 527 . 1 . 1 46 46 VAL HG13 H 1 0.869 0.020 . . . . . . A 73 VAL HG13 . 34699 1 528 . 1 . 1 46 46 VAL HG21 H 1 0.869 0.020 . . . . . . A 73 VAL HG21 . 34699 1 529 . 1 . 1 46 46 VAL HG22 H 1 0.869 0.020 . . . . . . A 73 VAL HG22 . 34699 1 530 . 1 . 1 46 46 VAL HG23 H 1 0.869 0.020 . . . . . . A 73 VAL HG23 . 34699 1 531 . 1 . 1 46 46 VAL C C 13 176.083 0.300 . . . . . . A 73 VAL C . 34699 1 532 . 1 . 1 46 46 VAL CA C 13 60.968 0.300 . . . . . . A 73 VAL CA . 34699 1 533 . 1 . 1 46 46 VAL CB C 13 34.667 0.300 . . . . . . A 73 VAL CB . 34699 1 534 . 1 . 1 46 46 VAL CG2 C 13 21.390 0.300 . . . . . . A 73 VAL CG2 . 34699 1 535 . 1 . 1 46 46 VAL N N 15 129.125 0.300 . . . . . . A 73 VAL N . 34699 1 536 . 1 . 1 47 47 VAL H H 1 9.253 0.020 . . . . . . A 74 VAL H . 34699 1 537 . 1 . 1 47 47 VAL HA H 1 5.138 0.020 . . . . . . A 74 VAL HA . 34699 1 538 . 1 . 1 47 47 VAL HB H 1 1.778 0.020 . . . . . . A 74 VAL HB . 34699 1 539 . 1 . 1 47 47 VAL HG11 H 1 0.680 0.020 . . . . . . A 74 VAL HG11 . 34699 1 540 . 1 . 1 47 47 VAL HG12 H 1 0.680 0.020 . . . . . . A 74 VAL HG12 . 34699 1 541 . 1 . 1 47 47 VAL HG13 H 1 0.680 0.020 . . . . . . A 74 VAL HG13 . 34699 1 542 . 1 . 1 47 47 VAL HG21 H 1 0.859 0.020 . . . . . . A 74 VAL HG21 . 34699 1 543 . 1 . 1 47 47 VAL HG22 H 1 0.859 0.020 . . . . . . A 74 VAL HG22 . 34699 1 544 . 1 . 1 47 47 VAL HG23 H 1 0.859 0.020 . . . . . . A 74 VAL HG23 . 34699 1 545 . 1 . 1 47 47 VAL C C 13 173.944 0.300 . . . . . . A 74 VAL C . 34699 1 546 . 1 . 1 47 47 VAL CA C 13 60.883 0.300 . . . . . . A 74 VAL CA . 34699 1 547 . 1 . 1 47 47 VAL CB C 13 32.657 0.300 . . . . . . A 74 VAL CB . 34699 1 548 . 1 . 1 47 47 VAL CG1 C 13 20.989 0.300 . . . . . . A 74 VAL CG1 . 34699 1 549 . 1 . 1 47 47 VAL CG2 C 13 21.960 0.300 . . . . . . A 74 VAL CG2 . 34699 1 550 . 1 . 1 47 47 VAL N N 15 129.813 0.300 . . . . . . A 74 VAL N . 34699 1 551 . 1 . 1 48 48 THR H H 1 8.667 0.020 . . . . . . A 75 THR H . 34699 1 552 . 1 . 1 48 48 THR HA H 1 4.987 0.020 . . . . . . A 75 THR HA . 34699 1 553 . 1 . 1 48 48 THR HB H 1 3.998 0.020 . . . . . . A 75 THR HB . 34699 1 554 . 1 . 1 48 48 THR HG21 H 1 1.108 0.020 . . . . . . A 75 THR HG21 . 34699 1 555 . 1 . 1 48 48 THR HG22 H 1 1.108 0.020 . . . . . . A 75 THR HG22 . 34699 1 556 . 1 . 1 48 48 THR HG23 H 1 1.108 0.020 . . . . . . A 75 THR HG23 . 34699 1 557 . 1 . 1 48 48 THR C C 13 173.629 0.300 . . . . . . A 75 THR C . 34699 1 558 . 1 . 1 48 48 THR CA C 13 60.413 0.300 . . . . . . A 75 THR CA . 34699 1 559 . 1 . 1 48 48 THR CB C 13 71.735 0.300 . . . . . . A 75 THR CB . 34699 1 560 . 1 . 1 48 48 THR CG2 C 13 21.297 0.300 . . . . . . A 75 THR CG2 . 34699 1 561 . 1 . 1 48 48 THR N N 15 118.700 0.300 . . . . . . A 75 THR N . 34699 1 562 . 1 . 1 49 49 ARG H H 1 8.645 0.020 . . . . . . A 76 ARG H . 34699 1 563 . 1 . 1 49 49 ARG HA H 1 4.672 0.020 . . . . . . A 76 ARG HA . 34699 1 564 . 1 . 1 49 49 ARG HB2 H 1 1.757 0.020 . . . . . . A 76 ARG HB2 . 34699 1 565 . 1 . 1 49 49 ARG HB3 H 1 1.872 0.020 . . . . . . A 76 ARG HB3 . 34699 1 566 . 1 . 1 49 49 ARG HG2 H 1 1.274 0.020 . . . . . . A 76 ARG HG2 . 34699 1 567 . 1 . 1 49 49 ARG HG3 H 1 1.274 0.020 . . . . . . A 76 ARG HG3 . 34699 1 568 . 1 . 1 49 49 ARG CA C 13 53.233 0.300 . . . . . . A 76 ARG CA . 34699 1 569 . 1 . 1 49 49 ARG CB C 13 31.090 0.300 . . . . . . A 76 ARG CB . 34699 1 570 . 1 . 1 49 49 ARG CD C 13 42.554 0.300 . . . . . . A 76 ARG CD . 34699 1 571 . 1 . 1 49 49 ARG N N 15 123.783 0.300 . . . . . . A 76 ARG N . 34699 1 572 . 1 . 1 50 50 PRO HA H 1 4.314 0.020 . . . . . . A 77 PRO HA . 34699 1 573 . 1 . 1 50 50 PRO HB2 H 1 1.878 0.020 . . . . . . A 77 PRO HB2 . 34699 1 574 . 1 . 1 50 50 PRO HB3 H 1 2.256 0.020 . . . . . . A 77 PRO HB3 . 34699 1 575 . 1 . 1 50 50 PRO HG2 H 1 1.903 0.020 . . . . . . A 77 PRO HG2 . 34699 1 576 . 1 . 1 50 50 PRO HG3 H 1 2.129 0.020 . . . . . . A 77 PRO HG3 . 34699 1 577 . 1 . 1 50 50 PRO HD2 H 1 3.721 0.020 . . . . . . A 77 PRO HD2 . 34699 1 578 . 1 . 1 50 50 PRO HD3 H 1 3.613 0.020 . . . . . . A 77 PRO HD3 . 34699 1 579 . 1 . 1 50 50 PRO CA C 13 64.055 0.300 . . . . . . A 77 PRO CA . 34699 1 580 . 1 . 1 50 50 PRO CB C 13 31.407 0.300 . . . . . . A 77 PRO CB . 34699 1 581 . 1 . 1 50 50 PRO CG C 13 27.672 0.300 . . . . . . A 77 PRO CG . 34699 1 582 . 1 . 1 50 50 PRO CD C 13 50.811 0.300 . . . . . . A 77 PRO CD . 34699 1 583 . 1 . 1 51 51 GLY HA2 H 1 3.870 0.020 . . . . . . A 78 GLY HA2 . 34699 1 584 . 1 . 1 51 51 GLY HA3 H 1 3.974 0.020 . . . . . . A 78 GLY HA3 . 34699 1 585 . 1 . 1 51 51 GLY C C 13 174.856 0.300 . . . . . . A 78 GLY C . 34699 1 586 . 1 . 1 51 51 GLY CA C 13 45.806 0.300 . . . . . . A 78 GLY CA . 34699 1 587 . 1 . 1 52 52 GLY H H 1 8.411 0.020 . . . . . . A 79 GLY H . 34699 1 588 . 1 . 1 52 52 GLY HA2 H 1 3.502 0.020 . . . . . . A 79 GLY HA2 . 34699 1 589 . 1 . 1 52 52 GLY HA3 H 1 4.035 0.020 . . . . . . A 79 GLY HA3 . 34699 1 590 . 1 . 1 52 52 GLY C C 13 173.946 0.300 . . . . . . A 79 GLY C . 34699 1 591 . 1 . 1 52 52 GLY CA C 13 45.877 0.300 . . . . . . A 79 GLY CA . 34699 1 592 . 1 . 1 52 52 GLY N N 15 107.956 0.300 . . . . . . A 79 GLY N . 34699 1 593 . 1 . 1 53 53 GLU H H 1 7.280 0.020 . . . . . . A 80 GLU H . 34699 1 594 . 1 . 1 53 53 GLU HA H 1 4.127 0.020 . . . . . . A 80 GLU HA . 34699 1 595 . 1 . 1 53 53 GLU HB2 H 1 1.820 0.020 . . . . . . A 80 GLU HB2 . 34699 1 596 . 1 . 1 53 53 GLU HB3 H 1 1.820 0.020 . . . . . . A 80 GLU HB3 . 34699 1 597 . 1 . 1 53 53 GLU HG2 H 1 2.010 0.020 . . . . . . A 80 GLU HG2 . 34699 1 598 . 1 . 1 53 53 GLU HG3 H 1 2.177 0.020 . . . . . . A 80 GLU HG3 . 34699 1 599 . 1 . 1 53 53 GLU C C 13 174.630 0.300 . . . . . . A 80 GLU C . 34699 1 600 . 1 . 1 53 53 GLU CA C 13 56.287 0.300 . . . . . . A 80 GLU CA . 34699 1 601 . 1 . 1 53 53 GLU CB C 13 29.945 0.300 . . . . . . A 80 GLU CB . 34699 1 602 . 1 . 1 53 53 GLU CG C 13 36.140 0.300 . . . . . . A 80 GLU CG . 34699 1 603 . 1 . 1 53 53 GLU N N 15 120.885 0.300 . . . . . . A 80 GLU N . 34699 1 604 . 1 . 1 54 54 GLN H H 1 8.507 0.020 . . . . . . A 81 GLN H . 34699 1 605 . 1 . 1 54 54 GLN HA H 1 4.005 0.020 . . . . . . A 81 GLN HA . 34699 1 606 . 1 . 1 54 54 GLN HB2 H 1 1.942 0.020 . . . . . . A 81 GLN HB2 . 34699 1 607 . 1 . 1 54 54 GLN HB3 H 1 1.942 0.020 . . . . . . A 81 GLN HB3 . 34699 1 608 . 1 . 1 54 54 GLN HG2 H 1 2.244 0.020 . . . . . . A 81 GLN HG2 . 34699 1 609 . 1 . 1 54 54 GLN HG3 H 1 2.244 0.020 . . . . . . A 81 GLN HG3 . 34699 1 610 . 1 . 1 54 54 GLN C C 13 177.118 0.300 . . . . . . A 81 GLN C . 34699 1 611 . 1 . 1 54 54 GLN CA C 13 57.171 0.300 . . . . . . A 81 GLN CA . 34699 1 612 . 1 . 1 54 54 GLN CB C 13 28.161 0.300 . . . . . . A 81 GLN CB . 34699 1 613 . 1 . 1 54 54 GLN CG C 13 33.874 0.300 . . . . . . A 81 GLN CG . 34699 1 614 . 1 . 1 54 54 GLN N N 15 126.104 0.300 . . . . . . A 81 GLN N . 34699 1 615 . 1 . 1 55 55 GLY H H 1 9.387 0.020 . . . . . . A 82 GLY H . 34699 1 616 . 1 . 1 55 55 GLY HA2 H 1 3.935 0.020 . . . . . . A 82 GLY HA2 . 34699 1 617 . 1 . 1 55 55 GLY HA3 H 1 4.295 0.020 . . . . . . A 82 GLY HA3 . 34699 1 618 . 1 . 1 55 55 GLY C C 13 174.298 0.300 . . . . . . A 82 GLY C . 34699 1 619 . 1 . 1 55 55 GLY CA C 13 45.005 0.300 . . . . . . A 82 GLY CA . 34699 1 620 . 1 . 1 55 55 GLY N N 15 114.252 0.300 . . . . . . A 82 GLY N . 34699 1 621 . 1 . 1 56 56 LYS H H 1 7.211 0.020 . . . . . . A 83 LYS H . 34699 1 622 . 1 . 1 56 56 LYS HA H 1 4.654 0.020 . . . . . . A 83 LYS HA . 34699 1 623 . 1 . 1 56 56 LYS HB2 H 1 1.686 0.020 . . . . . . A 83 LYS HB2 . 34699 1 624 . 1 . 1 56 56 LYS HB3 H 1 2.024 0.020 . . . . . . A 83 LYS HB3 . 34699 1 625 . 1 . 1 56 56 LYS HG2 H 1 1.064 0.020 . . . . . . A 83 LYS HG2 . 34699 1 626 . 1 . 1 56 56 LYS HG3 H 1 1.274 0.020 . . . . . . A 83 LYS HG3 . 34699 1 627 . 1 . 1 56 56 LYS C C 13 175.847 0.300 . . . . . . A 83 LYS C . 34699 1 628 . 1 . 1 56 56 LYS CA C 13 53.903 0.300 . . . . . . A 83 LYS CA . 34699 1 629 . 1 . 1 56 56 LYS CB C 13 31.363 0.300 . . . . . . A 83 LYS CB . 34699 1 630 . 1 . 1 56 56 LYS CG C 13 24.863 0.300 . . . . . . A 83 LYS CG . 34699 1 631 . 1 . 1 56 56 LYS N N 15 117.631 0.300 . . . . . . A 83 LYS N . 34699 1 632 . 1 . 1 57 57 GLU H H 1 8.534 0.020 . . . . . . A 84 GLU H . 34699 1 633 . 1 . 1 57 57 GLU HA H 1 4.718 0.020 . . . . . . A 84 GLU HA . 34699 1 634 . 1 . 1 57 57 GLU HB2 H 1 1.643 0.020 . . . . . . A 84 GLU HB2 . 34699 1 635 . 1 . 1 57 57 GLU HB3 H 1 2.219 0.020 . . . . . . A 84 GLU HB3 . 34699 1 636 . 1 . 1 57 57 GLU HG2 H 1 2.464 0.020 . . . . . . A 84 GLU HG2 . 34699 1 637 . 1 . 1 57 57 GLU HG3 H 1 2.464 0.020 . . . . . . A 84 GLU HG3 . 34699 1 638 . 1 . 1 57 57 GLU C C 13 175.906 0.300 . . . . . . A 84 GLU C . 34699 1 639 . 1 . 1 57 57 GLU CA C 13 59.228 0.300 . . . . . . A 84 GLU CA . 34699 1 640 . 1 . 1 57 57 GLU CB C 13 28.365 0.300 . . . . . . A 84 GLU CB . 34699 1 641 . 1 . 1 57 57 GLU CG C 13 37.239 0.300 . . . . . . A 84 GLU CG . 34699 1 642 . 1 . 1 57 57 GLU N N 15 117.231 0.300 . . . . . . A 84 GLU N . 34699 1 643 . 1 . 1 58 58 VAL H H 1 8.675 0.020 . . . . . . A 85 VAL H . 34699 1 644 . 1 . 1 58 58 VAL HA H 1 4.487 0.020 . . . . . . A 85 VAL HA . 34699 1 645 . 1 . 1 58 58 VAL HB H 1 1.885 0.020 . . . . . . A 85 VAL HB . 34699 1 646 . 1 . 1 58 58 VAL HG11 H 1 0.641 0.020 . . . . . . A 85 VAL HG11 . 34699 1 647 . 1 . 1 58 58 VAL HG12 H 1 0.641 0.020 . . . . . . A 85 VAL HG12 . 34699 1 648 . 1 . 1 58 58 VAL HG13 H 1 0.641 0.020 . . . . . . A 85 VAL HG13 . 34699 1 649 . 1 . 1 58 58 VAL HG21 H 1 0.886 0.020 . . . . . . A 85 VAL HG21 . 34699 1 650 . 1 . 1 58 58 VAL HG22 H 1 0.886 0.020 . . . . . . A 85 VAL HG22 . 34699 1 651 . 1 . 1 58 58 VAL HG23 H 1 0.886 0.020 . . . . . . A 85 VAL HG23 . 34699 1 652 . 1 . 1 58 58 VAL C C 13 174.380 0.300 . . . . . . A 85 VAL C . 34699 1 653 . 1 . 1 58 58 VAL CA C 13 60.999 0.300 . . . . . . A 85 VAL CA . 34699 1 654 . 1 . 1 58 58 VAL CB C 13 34.879 0.300 . . . . . . A 85 VAL CB . 34699 1 655 . 1 . 1 58 58 VAL CG1 C 13 22.419 0.300 . . . . . . A 85 VAL CG1 . 34699 1 656 . 1 . 1 58 58 VAL CG2 C 13 21.051 0.300 . . . . . . A 85 VAL CG2 . 34699 1 657 . 1 . 1 58 58 VAL N N 15 120.547 0.300 . . . . . . A 85 VAL N . 34699 1 658 . 1 . 1 59 59 ILE H H 1 8.617 0.020 . . . . . . A 86 ILE H . 34699 1 659 . 1 . 1 59 59 ILE HA H 1 4.735 0.020 . . . . . . A 86 ILE HA . 34699 1 660 . 1 . 1 59 59 ILE HB H 1 1.872 0.020 . . . . . . A 86 ILE HB . 34699 1 661 . 1 . 1 59 59 ILE HG12 H 1 0.972 0.020 . . . . . . A 86 ILE HG12 . 34699 1 662 . 1 . 1 59 59 ILE HG13 H 1 1.496 0.020 . . . . . . A 86 ILE HG13 . 34699 1 663 . 1 . 1 59 59 ILE HG21 H 1 0.743 0.020 . . . . . . A 86 ILE HG21 . 34699 1 664 . 1 . 1 59 59 ILE HG22 H 1 0.743 0.020 . . . . . . A 86 ILE HG22 . 34699 1 665 . 1 . 1 59 59 ILE HG23 H 1 0.743 0.020 . . . . . . A 86 ILE HG23 . 34699 1 666 . 1 . 1 59 59 ILE HD11 H 1 0.747 0.020 . . . . . . A 86 ILE HD11 . 34699 1 667 . 1 . 1 59 59 ILE HD12 H 1 0.747 0.020 . . . . . . A 86 ILE HD12 . 34699 1 668 . 1 . 1 59 59 ILE HD13 H 1 0.747 0.020 . . . . . . A 86 ILE HD13 . 34699 1 669 . 1 . 1 59 59 ILE C C 13 174.002 0.300 . . . . . . A 86 ILE C . 34699 1 670 . 1 . 1 59 59 ILE CA C 13 60.438 0.300 . . . . . . A 86 ILE CA . 34699 1 671 . 1 . 1 59 59 ILE CB C 13 40.589 0.300 . . . . . . A 86 ILE CB . 34699 1 672 . 1 . 1 59 59 ILE CG1 C 13 27.846 0.300 . . . . . . A 86 ILE CG1 . 34699 1 673 . 1 . 1 59 59 ILE CG2 C 13 16.769 0.300 . . . . . . A 86 ILE CG2 . 34699 1 674 . 1 . 1 59 59 ILE CD1 C 13 13.758 0.300 . . . . . . A 86 ILE CD1 . 34699 1 675 . 1 . 1 59 59 ILE N N 15 125.044 0.300 . . . . . . A 86 ILE N . 34699 1 676 . 1 . 1 60 60 ASP H H 1 9.178 0.020 . . . . . . A 87 ASP H . 34699 1 677 . 1 . 1 60 60 ASP HA H 1 6.009 0.020 . . . . . . A 87 ASP HA . 34699 1 678 . 1 . 1 60 60 ASP HB2 H 1 2.376 0.020 . . . . . . A 87 ASP HB2 . 34699 1 679 . 1 . 1 60 60 ASP HB3 H 1 2.620 0.020 . . . . . . A 87 ASP HB3 . 34699 1 680 . 1 . 1 60 60 ASP C C 13 174.859 0.300 . . . . . . A 87 ASP C . 34699 1 681 . 1 . 1 60 60 ASP CA C 13 53.369 0.300 . . . . . . A 87 ASP CA . 34699 1 682 . 1 . 1 60 60 ASP CB C 13 45.189 0.300 . . . . . . A 87 ASP CB . 34699 1 683 . 1 . 1 60 60 ASP N N 15 127.428 0.300 . . . . . . A 87 ASP N . 34699 1 684 . 1 . 1 61 61 GLY H H 1 9.575 0.020 . . . . . . A 88 GLY H . 34699 1 685 . 1 . 1 61 61 GLY HA2 H 1 2.940 0.020 . . . . . . A 88 GLY HA2 . 34699 1 686 . 1 . 1 61 61 GLY HA3 H 1 5.471 0.020 . . . . . . A 88 GLY HA3 . 34699 1 687 . 1 . 1 61 61 GLY C C 13 170.780 0.300 . . . . . . A 88 GLY C . 34699 1 688 . 1 . 1 61 61 GLY CA C 13 43.900 0.300 . . . . . . A 88 GLY CA . 34699 1 689 . 1 . 1 61 61 GLY N N 15 107.820 0.300 . . . . . . A 88 GLY N . 34699 1 690 . 1 . 1 62 62 TYR H H 1 9.241 0.020 . . . . . . A 89 TYR H . 34699 1 691 . 1 . 1 62 62 TYR HA H 1 5.557 0.020 . . . . . . A 89 TYR HA . 34699 1 692 . 1 . 1 62 62 TYR HB2 H 1 2.882 0.020 . . . . . . A 89 TYR HB2 . 34699 1 693 . 1 . 1 62 62 TYR HB3 H 1 3.336 0.020 . . . . . . A 89 TYR HB3 . 34699 1 694 . 1 . 1 62 62 TYR HD1 H 1 7.121 0.020 . . . . . . A 89 TYR HD1 . 34699 1 695 . 1 . 1 62 62 TYR HD2 H 1 7.121 0.020 . . . . . . A 89 TYR HD2 . 34699 1 696 . 1 . 1 62 62 TYR C C 13 175.683 0.300 . . . . . . A 89 TYR C . 34699 1 697 . 1 . 1 62 62 TYR CA C 13 56.415 0.300 . . . . . . A 89 TYR CA . 34699 1 698 . 1 . 1 62 62 TYR CB C 13 41.203 0.300 . . . . . . A 89 TYR CB . 34699 1 699 . 1 . 1 62 62 TYR CD1 C 13 133.653 0.300 . . . . . . A 89 TYR CD1 . 34699 1 700 . 1 . 1 62 62 TYR N N 15 120.859 0.300 . . . . . . A 89 TYR N . 34699 1 701 . 1 . 1 63 63 GLY H H 1 8.840 0.020 . . . . . . A 90 GLY H . 34699 1 702 . 1 . 1 63 63 GLY HA2 H 1 3.857 0.020 . . . . . . A 90 GLY HA2 . 34699 1 703 . 1 . 1 63 63 GLY HA3 H 1 4.553 0.020 . . . . . . A 90 GLY HA3 . 34699 1 704 . 1 . 1 63 63 GLY C C 13 170.496 0.300 . . . . . . A 90 GLY C . 34699 1 705 . 1 . 1 63 63 GLY CA C 13 45.493 0.300 . . . . . . A 90 GLY CA . 34699 1 706 . 1 . 1 63 63 GLY N N 15 111.087 0.300 . . . . . . A 90 GLY N . 34699 1 707 . 1 . 1 64 64 LYS H H 1 8.758 0.020 . . . . . . A 91 LYS H . 34699 1 708 . 1 . 1 64 64 LYS HA H 1 4.952 0.020 . . . . . . A 91 LYS HA . 34699 1 709 . 1 . 1 64 64 LYS HB2 H 1 1.651 0.020 . . . . . . A 91 LYS HB2 . 34699 1 710 . 1 . 1 64 64 LYS HB3 H 1 1.651 0.020 . . . . . . A 91 LYS HB3 . 34699 1 711 . 1 . 1 64 64 LYS HG2 H 1 1.377 0.020 . . . . . . A 91 LYS HG2 . 34699 1 712 . 1 . 1 64 64 LYS HG3 H 1 1.424 0.020 . . . . . . A 91 LYS HG3 . 34699 1 713 . 1 . 1 64 64 LYS HD2 H 1 1.840 0.020 . . . . . . A 91 LYS HD2 . 34699 1 714 . 1 . 1 64 64 LYS HD3 H 1 1.840 0.020 . . . . . . A 91 LYS HD3 . 34699 1 715 . 1 . 1 64 64 LYS HE2 H 1 3.012 0.020 . . . . . . A 91 LYS HE2 . 34699 1 716 . 1 . 1 64 64 LYS HE3 H 1 3.012 0.020 . . . . . . A 91 LYS HE3 . 34699 1 717 . 1 . 1 64 64 LYS CA C 13 53.278 0.300 . . . . . . A 91 LYS CA . 34699 1 718 . 1 . 1 64 64 LYS CB C 13 32.862 0.300 . . . . . . A 91 LYS CB . 34699 1 719 . 1 . 1 64 64 LYS CG C 13 24.275 0.300 . . . . . . A 91 LYS CG . 34699 1 720 . 1 . 1 64 64 LYS CD C 13 29.480 0.300 . . . . . . A 91 LYS CD . 34699 1 721 . 1 . 1 64 64 LYS CE C 13 42.191 0.300 . . . . . . A 91 LYS CE . 34699 1 722 . 1 . 1 64 64 LYS N N 15 119.033 0.300 . . . . . . A 91 LYS N . 34699 1 723 . 1 . 1 65 65 PRO HA H 1 4.423 0.020 . . . . . . A 92 PRO HA . 34699 1 724 . 1 . 1 65 65 PRO HB2 H 1 2.101 0.020 . . . . . . A 92 PRO HB2 . 34699 1 725 . 1 . 1 65 65 PRO HB3 H 1 2.404 0.020 . . . . . . A 92 PRO HB3 . 34699 1 726 . 1 . 1 65 65 PRO HG2 H 1 1.424 0.020 . . . . . . A 92 PRO HG2 . 34699 1 727 . 1 . 1 65 65 PRO HG3 H 1 1.496 0.020 . . . . . . A 92 PRO HG3 . 34699 1 728 . 1 . 1 65 65 PRO HD2 H 1 3.412 0.020 . . . . . . A 92 PRO HD2 . 34699 1 729 . 1 . 1 65 65 PRO HD3 H 1 3.354 0.020 . . . . . . A 92 PRO HD3 . 34699 1 730 . 1 . 1 65 65 PRO C C 13 178.316 0.300 . . . . . . A 92 PRO C . 34699 1 731 . 1 . 1 65 65 PRO CA C 13 62.971 0.300 . . . . . . A 92 PRO CA . 34699 1 732 . 1 . 1 65 65 PRO CB C 13 33.219 0.300 . . . . . . A 92 PRO CB . 34699 1 733 . 1 . 1 65 65 PRO CG C 13 23.039 0.300 . . . . . . A 92 PRO CG . 34699 1 734 . 1 . 1 65 65 PRO CD C 13 50.168 0.300 . . . . . . A 92 PRO CD . 34699 1 735 . 1 . 1 66 66 ALA H H 1 8.501 0.020 . . . . . . A 93 ALA H . 34699 1 736 . 1 . 1 66 66 ALA HA H 1 4.841 0.020 . . . . . . A 93 ALA HA . 34699 1 737 . 1 . 1 66 66 ALA HB1 H 1 1.282 0.020 . . . . . . A 93 ALA HB1 . 34699 1 738 . 1 . 1 66 66 ALA HB2 H 1 1.282 0.020 . . . . . . A 93 ALA HB2 . 34699 1 739 . 1 . 1 66 66 ALA HB3 H 1 1.282 0.020 . . . . . . A 93 ALA HB3 . 34699 1 740 . 1 . 1 66 66 ALA C C 13 177.350 0.300 . . . . . . A 93 ALA C . 34699 1 741 . 1 . 1 66 66 ALA CA C 13 52.142 0.300 . . . . . . A 93 ALA CA . 34699 1 742 . 1 . 1 66 66 ALA CB C 13 18.689 0.300 . . . . . . A 93 ALA CB . 34699 1 743 . 1 . 1 66 66 ALA N N 15 120.073 0.300 . . . . . . A 93 ALA N . 34699 1 744 . 1 . 1 67 67 THR H H 1 8.974 0.020 . . . . . . A 94 THR H . 34699 1 745 . 1 . 1 67 67 THR HA H 1 5.350 0.020 . . . . . . A 94 THR HA . 34699 1 746 . 1 . 1 67 67 THR HB H 1 4.540 0.020 . . . . . . A 94 THR HB . 34699 1 747 . 1 . 1 67 67 THR HG21 H 1 1.104 0.020 . . . . . . A 94 THR HG21 . 34699 1 748 . 1 . 1 67 67 THR HG22 H 1 1.104 0.020 . . . . . . A 94 THR HG22 . 34699 1 749 . 1 . 1 67 67 THR HG23 H 1 1.104 0.020 . . . . . . A 94 THR HG23 . 34699 1 750 . 1 . 1 67 67 THR C C 13 172.454 0.300 . . . . . . A 94 THR C . 34699 1 751 . 1 . 1 67 67 THR CA C 13 60.598 0.300 . . . . . . A 94 THR CA . 34699 1 752 . 1 . 1 67 67 THR CB C 13 72.001 0.300 . . . . . . A 94 THR CB . 34699 1 753 . 1 . 1 67 67 THR CG2 C 13 20.988 0.300 . . . . . . A 94 THR CG2 . 34699 1 754 . 1 . 1 67 67 THR N N 15 108.905 0.300 . . . . . . A 94 THR N . 34699 1 755 . 1 . 1 68 68 PHE H H 1 8.769 0.020 . . . . . . A 95 PHE H . 34699 1 756 . 1 . 1 68 68 PHE HA H 1 5.102 0.020 . . . . . . A 95 PHE HA . 34699 1 757 . 1 . 1 68 68 PHE HB2 H 1 2.207 0.020 . . . . . . A 95 PHE HB2 . 34699 1 758 . 1 . 1 68 68 PHE HB3 H 1 3.087 0.020 . . . . . . A 95 PHE HB3 . 34699 1 759 . 1 . 1 68 68 PHE HD1 H 1 6.603 0.020 . . . . . . A 95 PHE HD1 . 34699 1 760 . 1 . 1 68 68 PHE HD2 H 1 6.603 0.020 . . . . . . A 95 PHE HD2 . 34699 1 761 . 1 . 1 68 68 PHE C C 13 172.347 0.300 . . . . . . A 95 PHE C . 34699 1 762 . 1 . 1 68 68 PHE CA C 13 56.884 0.300 . . . . . . A 95 PHE CA . 34699 1 763 . 1 . 1 68 68 PHE CB C 13 44.080 0.300 . . . . . . A 95 PHE CB . 34699 1 764 . 1 . 1 68 68 PHE CD1 C 13 130.065 0.300 . . . . . . A 95 PHE CD1 . 34699 1 765 . 1 . 1 68 68 PHE N N 15 121.295 0.300 . . . . . . A 95 PHE N . 34699 1 766 . 1 . 1 69 69 TYR H H 1 7.638 0.020 . . . . . . A 96 TYR H . 34699 1 767 . 1 . 1 69 69 TYR HA H 1 5.064 0.020 . . . . . . A 96 TYR HA . 34699 1 768 . 1 . 1 69 69 TYR HB2 H 1 2.666 0.020 . . . . . . A 96 TYR HB2 . 34699 1 769 . 1 . 1 69 69 TYR HB3 H 1 2.959 0.020 . . . . . . A 96 TYR HB3 . 34699 1 770 . 1 . 1 69 69 TYR HD1 H 1 7.077 0.020 . . . . . . A 96 TYR HD1 . 34699 1 771 . 1 . 1 69 69 TYR HD2 H 1 7.077 0.020 . . . . . . A 96 TYR HD2 . 34699 1 772 . 1 . 1 69 69 TYR HE1 H 1 6.591 0.020 . . . . . . A 96 TYR HE1 . 34699 1 773 . 1 . 1 69 69 TYR HE2 H 1 6.591 0.020 . . . . . . A 96 TYR HE2 . 34699 1 774 . 1 . 1 69 69 TYR C C 13 172.275 0.300 . . . . . . A 96 TYR C . 34699 1 775 . 1 . 1 69 69 TYR CA C 13 56.253 0.300 . . . . . . A 96 TYR CA . 34699 1 776 . 1 . 1 69 69 TYR CB C 13 43.092 0.300 . . . . . . A 96 TYR CB . 34699 1 777 . 1 . 1 69 69 TYR CD1 C 13 133.578 0.300 . . . . . . A 96 TYR CD1 . 34699 1 778 . 1 . 1 69 69 TYR CE1 C 13 117.603 0.300 . . . . . . A 96 TYR CE1 . 34699 1 779 . 1 . 1 69 69 TYR N N 15 131.562 0.300 . . . . . . A 96 TYR N . 34699 1 780 . 1 . 1 70 70 GLN H H 1 7.639 0.020 . . . . . . A 97 GLN H . 34699 1 781 . 1 . 1 70 70 GLN HA H 1 4.000 0.020 . . . . . . A 97 GLN HA . 34699 1 782 . 1 . 1 70 70 GLN HB2 H 1 1.631 0.020 . . . . . . A 97 GLN HB2 . 34699 1 783 . 1 . 1 70 70 GLN HB3 H 1 1.631 0.020 . . . . . . A 97 GLN HB3 . 34699 1 784 . 1 . 1 70 70 GLN HE21 H 1 8.445 0.020 . . . . . . A 97 GLN HE21 . 34699 1 785 . 1 . 1 70 70 GLN C C 13 173.277 0.300 . . . . . . A 97 GLN C . 34699 1 786 . 1 . 1 70 70 GLN CA C 13 55.719 0.300 . . . . . . A 97 GLN CA . 34699 1 787 . 1 . 1 70 70 GLN CB C 13 31.567 0.300 . . . . . . A 97 GLN CB . 34699 1 788 . 1 . 1 70 70 GLN CG C 13 33.509 0.300 . . . . . . A 97 GLN CG . 34699 1 789 . 1 . 1 70 70 GLN N N 15 123.728 0.300 . . . . . . A 97 GLN N . 34699 1 790 . 1 . 1 71 71 MET H H 1 8.377 0.020 . . . . . . A 98 MET H . 34699 1 791 . 1 . 1 71 71 MET HA H 1 4.548 0.020 . . . . . . A 98 MET HA . 34699 1 792 . 1 . 1 71 71 MET HB2 H 1 2.099 0.020 . . . . . . A 98 MET HB2 . 34699 1 793 . 1 . 1 71 71 MET HB3 H 1 2.333 0.020 . . . . . . A 98 MET HB3 . 34699 1 794 . 1 . 1 71 71 MET C C 13 175.415 0.300 . . . . . . A 98 MET C . 34699 1 795 . 1 . 1 71 71 MET CA C 13 53.991 0.300 . . . . . . A 98 MET CA . 34699 1 796 . 1 . 1 71 71 MET CB C 13 31.431 0.300 . . . . . . A 98 MET CB . 34699 1 797 . 1 . 1 71 71 MET N N 15 124.118 0.300 . . . . . . A 98 MET N . 34699 1 798 . 1 . 1 72 72 GLN H H 1 7.920 0.020 . . . . . . A 99 GLN H . 34699 1 799 . 1 . 1 72 72 GLN HA H 1 4.316 0.020 . . . . . . A 99 GLN HA . 34699 1 800 . 1 . 1 72 72 GLN HB2 H 1 1.957 0.020 . . . . . . A 99 GLN HB2 . 34699 1 801 . 1 . 1 72 72 GLN HB3 H 1 2.050 0.020 . . . . . . A 99 GLN HB3 . 34699 1 802 . 1 . 1 72 72 GLN C C 13 177.904 0.300 . . . . . . A 99 GLN C . 34699 1 803 . 1 . 1 72 72 GLN CA C 13 56.139 0.300 . . . . . . A 99 GLN CA . 34699 1 804 . 1 . 1 72 72 GLN CB C 13 29.732 0.300 . . . . . . A 99 GLN CB . 34699 1 805 . 1 . 1 72 72 GLN CG C 13 36.570 0.300 . . . . . . A 99 GLN CG . 34699 1 806 . 1 . 1 72 72 GLN N N 15 124.231 0.300 . . . . . . A 99 GLN N . 34699 1 807 . 1 . 1 73 73 ASP H H 1 9.104 0.020 . . . . . . A 100 ASP H . 34699 1 808 . 1 . 1 73 73 ASP HA H 1 4.358 0.020 . . . . . . A 100 ASP HA . 34699 1 809 . 1 . 1 73 73 ASP HB2 H 1 2.645 0.020 . . . . . . A 100 ASP HB2 . 34699 1 810 . 1 . 1 73 73 ASP HB3 H 1 2.693 0.020 . . . . . . A 100 ASP HB3 . 34699 1 811 . 1 . 1 73 73 ASP C C 13 176.310 0.300 . . . . . . A 100 ASP C . 34699 1 812 . 1 . 1 73 73 ASP CA C 13 56.402 0.300 . . . . . . A 100 ASP CA . 34699 1 813 . 1 . 1 73 73 ASP CB C 13 40.238 0.300 . . . . . . A 100 ASP CB . 34699 1 814 . 1 . 1 73 73 ASP N N 15 121.586 0.300 . . . . . . A 100 ASP N . 34699 1 815 . 1 . 1 74 74 ASN H H 1 7.754 0.020 . . . . . . A 101 ASN H . 34699 1 816 . 1 . 1 74 74 ASN HA H 1 4.494 0.020 . . . . . . A 101 ASN HA . 34699 1 817 . 1 . 1 74 74 ASN HB2 H 1 2.786 0.020 . . . . . . A 101 ASN HB2 . 34699 1 818 . 1 . 1 74 74 ASN HB3 H 1 3.119 0.020 . . . . . . A 101 ASN HB3 . 34699 1 819 . 1 . 1 74 74 ASN HD21 H 1 7.446 0.020 . . . . . . A 101 ASN HD21 . 34699 1 820 . 1 . 1 74 74 ASN HD22 H 1 6.536 0.020 . . . . . . A 101 ASN HD22 . 34699 1 821 . 1 . 1 74 74 ASN C C 13 176.353 0.300 . . . . . . A 101 ASN C . 34699 1 822 . 1 . 1 74 74 ASN CA C 13 52.969 0.300 . . . . . . A 101 ASN CA . 34699 1 823 . 1 . 1 74 74 ASN CB C 13 37.248 0.300 . . . . . . A 101 ASN CB . 34699 1 824 . 1 . 1 74 74 ASN N N 15 115.041 0.300 . . . . . . A 101 ASN N . 34699 1 825 . 1 . 1 74 74 ASN ND2 N 15 109.026 0.300 . . . . . . A 101 ASN ND2 . 34699 1 826 . 1 . 1 75 75 GLY H H 1 8.263 0.020 . . . . . . A 102 GLY H . 34699 1 827 . 1 . 1 75 75 GLY HA2 H 1 3.797 0.020 . . . . . . A 102 GLY HA2 . 34699 1 828 . 1 . 1 75 75 GLY HA3 H 1 4.124 0.020 . . . . . . A 102 GLY HA3 . 34699 1 829 . 1 . 1 75 75 GLY C C 13 173.750 0.300 . . . . . . A 102 GLY C . 34699 1 830 . 1 . 1 75 75 GLY CA C 13 45.738 0.300 . . . . . . A 102 GLY CA . 34699 1 831 . 1 . 1 75 75 GLY N N 15 107.678 0.300 . . . . . . A 102 GLY N . 34699 1 832 . 1 . 1 76 76 LYS H H 1 7.681 0.020 . . . . . . A 103 LYS H . 34699 1 833 . 1 . 1 76 76 LYS HA H 1 4.810 0.020 . . . . . . A 103 LYS HA . 34699 1 834 . 1 . 1 76 76 LYS HB2 H 1 1.776 0.020 . . . . . . A 103 LYS HB2 . 34699 1 835 . 1 . 1 76 76 LYS HB3 H 1 1.776 0.020 . . . . . . A 103 LYS HB3 . 34699 1 836 . 1 . 1 76 76 LYS HG2 H 1 1.552 0.020 . . . . . . A 103 LYS HG2 . 34699 1 837 . 1 . 1 76 76 LYS HG3 H 1 1.552 0.020 . . . . . . A 103 LYS HG3 . 34699 1 838 . 1 . 1 76 76 LYS HD2 H 1 1.634 0.020 . . . . . . A 103 LYS HD2 . 34699 1 839 . 1 . 1 76 76 LYS HD3 H 1 1.634 0.020 . . . . . . A 103 LYS HD3 . 34699 1 840 . 1 . 1 76 76 LYS CA C 13 52.212 0.300 . . . . . . A 103 LYS CA . 34699 1 841 . 1 . 1 76 76 LYS CB C 13 32.998 0.300 . . . . . . A 103 LYS CB . 34699 1 842 . 1 . 1 76 76 LYS CG C 13 24.865 0.300 . . . . . . A 103 LYS CG . 34699 1 843 . 1 . 1 76 76 LYS CD C 13 29.079 0.300 . . . . . . A 103 LYS CD . 34699 1 844 . 1 . 1 76 76 LYS CE C 13 42.626 0.300 . . . . . . A 103 LYS CE . 34699 1 845 . 1 . 1 76 76 LYS N N 15 120.863 0.300 . . . . . . A 103 LYS N . 34699 1 846 . 1 . 1 77 77 PRO HA H 1 4.949 0.020 . . . . . . A 104 PRO HA . 34699 1 847 . 1 . 1 77 77 PRO HB2 H 1 1.510 0.020 . . . . . . A 104 PRO HB2 . 34699 1 848 . 1 . 1 77 77 PRO HB3 H 1 1.959 0.020 . . . . . . A 104 PRO HB3 . 34699 1 849 . 1 . 1 77 77 PRO HG2 H 1 2.042 0.020 . . . . . . A 104 PRO HG2 . 34699 1 850 . 1 . 1 77 77 PRO HG3 H 1 2.042 0.020 . . . . . . A 104 PRO HG3 . 34699 1 851 . 1 . 1 77 77 PRO HD2 H 1 3.699 0.020 . . . . . . A 104 PRO HD2 . 34699 1 852 . 1 . 1 77 77 PRO HD3 H 1 3.699 0.020 . . . . . . A 104 PRO HD3 . 34699 1 853 . 1 . 1 77 77 PRO C C 13 177.323 0.300 . . . . . . A 104 PRO C . 34699 1 854 . 1 . 1 77 77 PRO CA C 13 62.485 0.300 . . . . . . A 104 PRO CA . 34699 1 855 . 1 . 1 77 77 PRO CB C 13 32.910 0.300 . . . . . . A 104 PRO CB . 34699 1 856 . 1 . 1 77 77 PRO CG C 13 26.782 0.300 . . . . . . A 104 PRO CG . 34699 1 857 . 1 . 1 77 77 PRO CD C 13 50.382 0.300 . . . . . . A 104 PRO CD . 34699 1 858 . 1 . 1 78 78 VAL H H 1 8.816 0.020 . . . . . . A 105 VAL H . 34699 1 859 . 1 . 1 78 78 VAL HA H 1 4.785 0.020 . . . . . . A 105 VAL HA . 34699 1 860 . 1 . 1 78 78 VAL HB H 1 1.629 0.020 . . . . . . A 105 VAL HB . 34699 1 861 . 1 . 1 78 78 VAL HG11 H 1 0.599 0.020 . . . . . . A 105 VAL HG11 . 34699 1 862 . 1 . 1 78 78 VAL HG12 H 1 0.599 0.020 . . . . . . A 105 VAL HG12 . 34699 1 863 . 1 . 1 78 78 VAL HG13 H 1 0.599 0.020 . . . . . . A 105 VAL HG13 . 34699 1 864 . 1 . 1 78 78 VAL HG21 H 1 0.599 0.020 . . . . . . A 105 VAL HG21 . 34699 1 865 . 1 . 1 78 78 VAL HG22 H 1 0.599 0.020 . . . . . . A 105 VAL HG22 . 34699 1 866 . 1 . 1 78 78 VAL HG23 H 1 0.599 0.020 . . . . . . A 105 VAL HG23 . 34699 1 867 . 1 . 1 78 78 VAL C C 13 172.868 0.300 . . . . . . A 105 VAL C . 34699 1 868 . 1 . 1 78 78 VAL CA C 13 59.841 0.300 . . . . . . A 105 VAL CA . 34699 1 869 . 1 . 1 78 78 VAL CB C 13 33.913 0.300 . . . . . . A 105 VAL CB . 34699 1 870 . 1 . 1 78 78 VAL CG1 C 13 20.525 0.300 . . . . . . A 105 VAL CG1 . 34699 1 871 . 1 . 1 78 78 VAL CG2 C 13 21.605 0.300 . . . . . . A 105 VAL CG2 . 34699 1 872 . 1 . 1 78 78 VAL N N 15 121.883 0.300 . . . . . . A 105 VAL N . 34699 1 873 . 1 . 1 79 79 GLU H H 1 8.192 0.020 . . . . . . A 106 GLU H . 34699 1 874 . 1 . 1 79 79 GLU HA H 1 5.396 0.020 . . . . . . A 106 GLU HA . 34699 1 875 . 1 . 1 79 79 GLU HB2 H 1 1.994 0.020 . . . . . . A 106 GLU HB2 . 34699 1 876 . 1 . 1 79 79 GLU HB3 H 1 2.176 0.020 . . . . . . A 106 GLU HB3 . 34699 1 877 . 1 . 1 79 79 GLU HG2 H 1 2.187 0.020 . . . . . . A 106 GLU HG2 . 34699 1 878 . 1 . 1 79 79 GLU HG3 H 1 2.333 0.020 . . . . . . A 106 GLU HG3 . 34699 1 879 . 1 . 1 79 79 GLU C C 13 175.438 0.300 . . . . . . A 106 GLU C . 34699 1 880 . 1 . 1 79 79 GLU CA C 13 54.044 0.300 . . . . . . A 106 GLU CA . 34699 1 881 . 1 . 1 79 79 GLU CB C 13 34.360 0.300 . . . . . . A 106 GLU CB . 34699 1 882 . 1 . 1 79 79 GLU CG C 13 37.367 0.300 . . . . . . A 106 GLU CG . 34699 1 883 . 1 . 1 79 79 GLU N N 15 121.936 0.300 . . . . . . A 106 GLU N . 34699 1 884 . 1 . 1 80 80 GLY H H 1 9.286 0.020 . . . . . . A 107 GLY H . 34699 1 885 . 1 . 1 80 80 GLY HA2 H 1 4.129 0.020 . . . . . . A 107 GLY HA2 . 34699 1 886 . 1 . 1 80 80 GLY HA3 H 1 4.891 0.020 . . . . . . A 107 GLY HA3 . 34699 1 887 . 1 . 1 80 80 GLY C C 13 172.229 0.300 . . . . . . A 107 GLY C . 34699 1 888 . 1 . 1 80 80 GLY CA C 13 45.948 0.300 . . . . . . A 107 GLY CA . 34699 1 889 . 1 . 1 80 80 GLY N N 15 109.068 0.300 . . . . . . A 107 GLY N . 34699 1 890 . 1 . 1 81 81 HIS H H 1 9.004 0.020 . . . . . . A 108 HIS H . 34699 1 891 . 1 . 1 81 81 HIS HA H 1 5.499 0.020 . . . . . . A 108 HIS HA . 34699 1 892 . 1 . 1 81 81 HIS HB2 H 1 3.124 0.020 . . . . . . A 108 HIS HB2 . 34699 1 893 . 1 . 1 81 81 HIS HB3 H 1 3.304 0.020 . . . . . . A 108 HIS HB3 . 34699 1 894 . 1 . 1 81 81 HIS HE1 H 1 7.448 0.020 . . . . . . A 108 HIS HE1 . 34699 1 895 . 1 . 1 81 81 HIS C C 13 172.106 0.300 . . . . . . A 108 HIS C . 34699 1 896 . 1 . 1 81 81 HIS CA C 13 54.936 0.300 . . . . . . A 108 HIS CA . 34699 1 897 . 1 . 1 81 81 HIS CB C 13 32.683 0.300 . . . . . . A 108 HIS CB . 34699 1 898 . 1 . 1 81 81 HIS CE1 C 13 138.075 0.300 . . . . . . A 108 HIS CE1 . 34699 1 899 . 1 . 1 81 81 HIS N N 15 116.406 0.300 . . . . . . A 108 HIS N . 34699 1 900 . 1 . 1 82 82 ALA H H 1 8.700 0.020 . . . . . . A 109 ALA H . 34699 1 901 . 1 . 1 82 82 ALA HA H 1 4.686 0.020 . . . . . . A 109 ALA HA . 34699 1 902 . 1 . 1 82 82 ALA HB1 H 1 1.467 0.020 . . . . . . A 109 ALA HB1 . 34699 1 903 . 1 . 1 82 82 ALA HB2 H 1 1.467 0.020 . . . . . . A 109 ALA HB2 . 34699 1 904 . 1 . 1 82 82 ALA HB3 H 1 1.467 0.020 . . . . . . A 109 ALA HB3 . 34699 1 905 . 1 . 1 82 82 ALA C C 13 175.890 0.300 . . . . . . A 109 ALA C . 34699 1 906 . 1 . 1 82 82 ALA CA C 13 52.146 0.300 . . . . . . A 109 ALA CA . 34699 1 907 . 1 . 1 82 82 ALA CB C 13 22.917 0.300 . . . . . . A 109 ALA CB . 34699 1 908 . 1 . 1 82 82 ALA N N 15 118.510 0.300 . . . . . . A 109 ALA N . 34699 1 909 . 1 . 1 83 83 SER H H 1 9.204 0.020 . . . . . . A 110 SER H . 34699 1 910 . 1 . 1 83 83 SER HA H 1 4.952 0.020 . . . . . . A 110 SER HA . 34699 1 911 . 1 . 1 83 83 SER HB2 H 1 4.274 0.020 . . . . . . A 110 SER HB2 . 34699 1 912 . 1 . 1 83 83 SER HB3 H 1 4.351 0.020 . . . . . . A 110 SER HB3 . 34699 1 913 . 1 . 1 83 83 SER C C 13 174.155 0.300 . . . . . . A 110 SER C . 34699 1 914 . 1 . 1 83 83 SER CA C 13 61.851 0.300 . . . . . . A 110 SER CA . 34699 1 915 . 1 . 1 83 83 SER CB C 13 63.487 0.300 . . . . . . A 110 SER CB . 34699 1 916 . 1 . 1 83 83 SER N N 15 117.379 0.300 . . . . . . A 110 SER N . 34699 1 917 . 1 . 1 84 84 GLN H H 1 8.657 0.020 . . . . . . A 111 GLN H . 34699 1 918 . 1 . 1 84 84 GLN HA H 1 5.357 0.020 . . . . . . A 111 GLN HA . 34699 1 919 . 1 . 1 84 84 GLN HB2 H 1 1.859 0.020 . . . . . . A 111 GLN HB2 . 34699 1 920 . 1 . 1 84 84 GLN HB3 H 1 2.004 0.020 . . . . . . A 111 GLN HB3 . 34699 1 921 . 1 . 1 84 84 GLN HG2 H 1 2.176 0.020 . . . . . . A 111 GLN HG2 . 34699 1 922 . 1 . 1 84 84 GLN HG3 H 1 2.176 0.020 . . . . . . A 111 GLN HG3 . 34699 1 923 . 1 . 1 84 84 GLN C C 13 174.267 0.300 . . . . . . A 111 GLN C . 34699 1 924 . 1 . 1 84 84 GLN CA C 13 54.005 0.300 . . . . . . A 111 GLN CA . 34699 1 925 . 1 . 1 84 84 GLN CB C 13 31.563 0.300 . . . . . . A 111 GLN CB . 34699 1 926 . 1 . 1 84 84 GLN N N 15 118.877 0.300 . . . . . . A 111 GLN N . 34699 1 927 . 1 . 1 85 85 MET H H 1 9.006 0.020 . . . . . . A 112 MET H . 34699 1 928 . 1 . 1 85 85 MET HA H 1 5.205 0.020 . . . . . . A 112 MET HA . 34699 1 929 . 1 . 1 85 85 MET HB2 H 1 1.555 0.020 . . . . . . A 112 MET HB2 . 34699 1 930 . 1 . 1 85 85 MET HB3 H 1 1.608 0.020 . . . . . . A 112 MET HB3 . 34699 1 931 . 1 . 1 85 85 MET HG2 H 1 2.262 0.020 . . . . . . A 112 MET HG2 . 34699 1 932 . 1 . 1 85 85 MET HG3 H 1 2.385 0.020 . . . . . . A 112 MET HG3 . 34699 1 933 . 1 . 1 85 85 MET C C 13 174.421 0.300 . . . . . . A 112 MET C . 34699 1 934 . 1 . 1 85 85 MET CA C 13 53.096 0.300 . . . . . . A 112 MET CA . 34699 1 935 . 1 . 1 85 85 MET CB C 13 35.110 0.300 . . . . . . A 112 MET CB . 34699 1 936 . 1 . 1 85 85 MET CG C 13 32.860 0.300 . . . . . . A 112 MET CG . 34699 1 937 . 1 . 1 85 85 MET N N 15 121.039 0.300 . . . . . . A 112 MET N . 34699 1 938 . 1 . 1 86 86 HIS H H 1 8.905 0.020 . . . . . . A 113 HIS H . 34699 1 939 . 1 . 1 86 86 HIS HA H 1 5.616 0.020 . . . . . . A 113 HIS HA . 34699 1 940 . 1 . 1 86 86 HIS HB2 H 1 3.066 0.020 . . . . . . A 113 HIS HB2 . 34699 1 941 . 1 . 1 86 86 HIS HB3 H 1 3.323 0.020 . . . . . . A 113 HIS HB3 . 34699 1 942 . 1 . 1 86 86 HIS C C 13 172.216 0.300 . . . . . . A 113 HIS C . 34699 1 943 . 1 . 1 86 86 HIS CA C 13 54.800 0.300 . . . . . . A 113 HIS CA . 34699 1 944 . 1 . 1 86 86 HIS CB C 13 30.874 0.300 . . . . . . A 113 HIS CB . 34699 1 945 . 1 . 1 86 86 HIS N N 15 124.020 0.300 . . . . . . A 113 HIS N . 34699 1 946 . 1 . 1 87 87 TYR H H 1 9.778 0.020 . . . . . . A 114 TYR H . 34699 1 947 . 1 . 1 87 87 TYR HA H 1 5.604 0.020 . . . . . . A 114 TYR HA . 34699 1 948 . 1 . 1 87 87 TYR HB2 H 1 2.585 0.020 . . . . . . A 114 TYR HB2 . 34699 1 949 . 1 . 1 87 87 TYR HB3 H 1 3.314 0.020 . . . . . . A 114 TYR HB3 . 34699 1 950 . 1 . 1 87 87 TYR HD1 H 1 6.760 0.020 . . . . . . A 114 TYR HD1 . 34699 1 951 . 1 . 1 87 87 TYR HD2 H 1 6.760 0.020 . . . . . . A 114 TYR HD2 . 34699 1 952 . 1 . 1 87 87 TYR HE1 H 1 6.406 0.020 . . . . . . A 114 TYR HE1 . 34699 1 953 . 1 . 1 87 87 TYR HE2 H 1 6.406 0.020 . . . . . . A 114 TYR HE2 . 34699 1 954 . 1 . 1 87 87 TYR C C 13 173.684 0.300 . . . . . . A 114 TYR C . 34699 1 955 . 1 . 1 87 87 TYR CA C 13 52.907 0.300 . . . . . . A 114 TYR CA . 34699 1 956 . 1 . 1 87 87 TYR CB C 13 38.890 0.300 . . . . . . A 114 TYR CB . 34699 1 957 . 1 . 1 87 87 TYR CD1 C 13 130.369 0.300 . . . . . . A 114 TYR CD1 . 34699 1 958 . 1 . 1 87 87 TYR CE1 C 13 117.173 0.300 . . . . . . A 114 TYR CE1 . 34699 1 959 . 1 . 1 87 87 TYR N N 15 131.025 0.300 . . . . . . A 114 TYR N . 34699 1 960 . 1 . 1 88 88 GLU H H 1 8.270 0.020 . . . . . . A 115 GLU H . 34699 1 961 . 1 . 1 88 88 GLU HA H 1 4.319 0.020 . . . . . . A 115 GLU HA . 34699 1 962 . 1 . 1 88 88 GLU HB2 H 1 1.430 0.020 . . . . . . A 115 GLU HB2 . 34699 1 963 . 1 . 1 88 88 GLU HB3 H 1 1.902 0.020 . . . . . . A 115 GLU HB3 . 34699 1 964 . 1 . 1 88 88 GLU HG2 H 1 2.023 0.020 . . . . . . A 115 GLU HG2 . 34699 1 965 . 1 . 1 88 88 GLU HG3 H 1 2.023 0.020 . . . . . . A 115 GLU HG3 . 34699 1 966 . 1 . 1 88 88 GLU C C 13 175.524 0.300 . . . . . . A 115 GLU C . 34699 1 967 . 1 . 1 88 88 GLU CA C 13 55.425 0.300 . . . . . . A 115 GLU CA . 34699 1 968 . 1 . 1 88 88 GLU CB C 13 28.498 0.300 . . . . . . A 115 GLU CB . 34699 1 969 . 1 . 1 88 88 GLU CG C 13 36.036 0.300 . . . . . . A 115 GLU CG . 34699 1 970 . 1 . 1 88 88 GLU N N 15 127.093 0.300 . . . . . . A 115 GLU N . 34699 1 971 . 1 . 1 89 89 LEU H H 1 7.304 0.020 . . . . . . A 116 LEU H . 34699 1 972 . 1 . 1 89 89 LEU HA H 1 3.811 0.020 . . . . . . A 116 LEU HA . 34699 1 973 . 1 . 1 89 89 LEU HB2 H 1 1.444 0.020 . . . . . . A 116 LEU HB2 . 34699 1 974 . 1 . 1 89 89 LEU HB3 H 1 1.608 0.020 . . . . . . A 116 LEU HB3 . 34699 1 975 . 1 . 1 89 89 LEU HG H 1 1.190 0.020 . . . . . . A 116 LEU HG . 34699 1 976 . 1 . 1 89 89 LEU HD11 H 1 0.102 0.020 . . . . . . A 116 LEU HD11 . 34699 1 977 . 1 . 1 89 89 LEU HD12 H 1 0.102 0.020 . . . . . . A 116 LEU HD12 . 34699 1 978 . 1 . 1 89 89 LEU HD13 H 1 0.102 0.020 . . . . . . A 116 LEU HD13 . 34699 1 979 . 1 . 1 89 89 LEU HD21 H 1 0.511 0.020 . . . . . . A 116 LEU HD21 . 34699 1 980 . 1 . 1 89 89 LEU HD22 H 1 0.511 0.020 . . . . . . A 116 LEU HD22 . 34699 1 981 . 1 . 1 89 89 LEU HD23 H 1 0.511 0.020 . . . . . . A 116 LEU HD23 . 34699 1 982 . 1 . 1 89 89 LEU C C 13 179.725 0.300 . . . . . . A 116 LEU C . 34699 1 983 . 1 . 1 89 89 LEU CA C 13 58.123 0.300 . . . . . . A 116 LEU CA . 34699 1 984 . 1 . 1 89 89 LEU CB C 13 40.031 0.300 . . . . . . A 116 LEU CB . 34699 1 985 . 1 . 1 89 89 LEU CG C 13 27.565 0.300 . . . . . . A 116 LEU CG . 34699 1 986 . 1 . 1 89 89 LEU CD1 C 13 22.379 0.300 . . . . . . A 116 LEU CD1 . 34699 1 987 . 1 . 1 89 89 LEU CD2 C 13 25.231 0.300 . . . . . . A 116 LEU CD2 . 34699 1 988 . 1 . 1 89 89 LEU N N 15 126.144 0.300 . . . . . . A 116 LEU N . 34699 1 989 . 1 . 1 90 90 ALA H H 1 9.627 0.020 . . . . . . A 117 ALA H . 34699 1 990 . 1 . 1 90 90 ALA HA H 1 4.145 0.020 . . . . . . A 117 ALA HA . 34699 1 991 . 1 . 1 90 90 ALA HB1 H 1 1.432 0.020 . . . . . . A 117 ALA HB1 . 34699 1 992 . 1 . 1 90 90 ALA HB2 H 1 1.432 0.020 . . . . . . A 117 ALA HB2 . 34699 1 993 . 1 . 1 90 90 ALA HB3 H 1 1.432 0.020 . . . . . . A 117 ALA HB3 . 34699 1 994 . 1 . 1 90 90 ALA C C 13 179.003 0.300 . . . . . . A 117 ALA C . 34699 1 995 . 1 . 1 90 90 ALA CA C 13 54.082 0.300 . . . . . . A 117 ALA CA . 34699 1 996 . 1 . 1 90 90 ALA CB C 13 18.881 0.300 . . . . . . A 117 ALA CB . 34699 1 997 . 1 . 1 90 90 ALA N N 15 118.205 0.300 . . . . . . A 117 ALA N . 34699 1 998 . 1 . 1 91 91 LYS H H 1 6.926 0.020 . . . . . . A 118 LYS H . 34699 1 999 . 1 . 1 91 91 LYS HA H 1 4.419 0.020 . . . . . . A 118 LYS HA . 34699 1 1000 . 1 . 1 91 91 LYS HB2 H 1 1.228 0.020 . . . . . . A 118 LYS HB2 . 34699 1 1001 . 1 . 1 91 91 LYS HB3 H 1 1.716 0.020 . . . . . . A 118 LYS HB3 . 34699 1 1002 . 1 . 1 91 91 LYS HG2 H 1 1.017 0.020 . . . . . . A 118 LYS HG2 . 34699 1 1003 . 1 . 1 91 91 LYS HG3 H 1 1.130 0.020 . . . . . . A 118 LYS HG3 . 34699 1 1004 . 1 . 1 91 91 LYS HE2 H 1 2.885 0.020 . . . . . . A 118 LYS HE2 . 34699 1 1005 . 1 . 1 91 91 LYS HE3 H 1 2.885 0.020 . . . . . . A 118 LYS HE3 . 34699 1 1006 . 1 . 1 91 91 LYS C C 13 174.852 0.300 . . . . . . A 118 LYS C . 34699 1 1007 . 1 . 1 91 91 LYS CA C 13 54.193 0.300 . . . . . . A 118 LYS CA . 34699 1 1008 . 1 . 1 91 91 LYS CB C 13 34.224 0.300 . . . . . . A 118 LYS CB . 34699 1 1009 . 1 . 1 91 91 LYS CG C 13 24.863 0.300 . . . . . . A 118 LYS CG . 34699 1 1010 . 1 . 1 91 91 LYS CD C 13 28.806 0.300 . . . . . . A 118 LYS CD . 34699 1 1011 . 1 . 1 91 91 LYS CE C 13 40.635 0.300 . . . . . . A 118 LYS CE . 34699 1 1012 . 1 . 1 91 91 LYS N N 15 112.736 0.300 . . . . . . A 118 LYS N . 34699 1 1013 . 1 . 1 92 92 ASP H H 1 7.740 0.020 . . . . . . A 119 ASP H . 34699 1 1014 . 1 . 1 92 92 ASP HA H 1 4.341 0.020 . . . . . . A 119 ASP HA . 34699 1 1015 . 1 . 1 92 92 ASP HB2 H 1 2.788 0.020 . . . . . . A 119 ASP HB2 . 34699 1 1016 . 1 . 1 92 92 ASP HB3 H 1 2.980 0.020 . . . . . . A 119 ASP HB3 . 34699 1 1017 . 1 . 1 92 92 ASP C C 13 175.395 0.300 . . . . . . A 119 ASP C . 34699 1 1018 . 1 . 1 92 92 ASP CA C 13 55.608 0.300 . . . . . . A 119 ASP CA . 34699 1 1019 . 1 . 1 92 92 ASP CB C 13 40.830 0.300 . . . . . . A 119 ASP CB . 34699 1 1020 . 1 . 1 92 92 ASP N N 15 114.509 0.300 . . . . . . A 119 ASP N . 34699 1 1021 . 1 . 1 93 93 PHE H H 1 7.503 0.020 . . . . . . A 120 PHE H . 34699 1 1022 . 1 . 1 93 93 PHE HA H 1 5.620 0.020 . . . . . . A 120 PHE HA . 34699 1 1023 . 1 . 1 93 93 PHE HB2 H 1 3.015 0.020 . . . . . . A 120 PHE HB2 . 34699 1 1024 . 1 . 1 93 93 PHE HB3 H 1 3.015 0.020 . . . . . . A 120 PHE HB3 . 34699 1 1025 . 1 . 1 93 93 PHE HD1 H 1 6.807 0.020 . . . . . . A 120 PHE HD1 . 34699 1 1026 . 1 . 1 93 93 PHE HD2 H 1 6.807 0.020 . . . . . . A 120 PHE HD2 . 34699 1 1027 . 1 . 1 93 93 PHE C C 13 172.336 0.300 . . . . . . A 120 PHE C . 34699 1 1028 . 1 . 1 93 93 PHE CA C 13 55.741 0.300 . . . . . . A 120 PHE CA . 34699 1 1029 . 1 . 1 93 93 PHE CB C 13 42.634 0.300 . . . . . . A 120 PHE CB . 34699 1 1030 . 1 . 1 93 93 PHE N N 15 112.507 0.300 . . . . . . A 120 PHE N . 34699 1 1031 . 1 . 1 94 94 VAL H H 1 9.251 0.020 . . . . . . A 121 VAL H . 34699 1 1032 . 1 . 1 94 94 VAL HA H 1 5.162 0.020 . . . . . . A 121 VAL HA . 34699 1 1033 . 1 . 1 94 94 VAL HB H 1 1.455 0.020 . . . . . . A 121 VAL HB . 34699 1 1034 . 1 . 1 94 94 VAL HG11 H 1 0.360 0.020 . . . . . . A 121 VAL HG11 . 34699 1 1035 . 1 . 1 94 94 VAL HG12 H 1 0.360 0.020 . . . . . . A 121 VAL HG12 . 34699 1 1036 . 1 . 1 94 94 VAL HG13 H 1 0.360 0.020 . . . . . . A 121 VAL HG13 . 34699 1 1037 . 1 . 1 94 94 VAL HG21 H 1 0.368 0.020 . . . . . . A 121 VAL HG21 . 34699 1 1038 . 1 . 1 94 94 VAL HG22 H 1 0.368 0.020 . . . . . . A 121 VAL HG22 . 34699 1 1039 . 1 . 1 94 94 VAL HG23 H 1 0.368 0.020 . . . . . . A 121 VAL HG23 . 34699 1 1040 . 1 . 1 94 94 VAL C C 13 173.430 0.300 . . . . . . A 121 VAL C . 34699 1 1041 . 1 . 1 94 94 VAL CA C 13 59.364 0.300 . . . . . . A 121 VAL CA . 34699 1 1042 . 1 . 1 94 94 VAL CB C 13 34.974 0.300 . . . . . . A 121 VAL CB . 34699 1 1043 . 1 . 1 94 94 VAL CG1 C 13 20.357 0.300 . . . . . . A 121 VAL CG1 . 34699 1 1044 . 1 . 1 94 94 VAL CG2 C 13 21.207 0.300 . . . . . . A 121 VAL CG2 . 34699 1 1045 . 1 . 1 94 94 VAL N N 15 121.623 0.300 . . . . . . A 121 VAL N . 34699 1 1046 . 1 . 1 95 95 VAL H H 1 9.404 0.020 . . . . . . A 122 VAL H . 34699 1 1047 . 1 . 1 95 95 VAL HA H 1 4.716 0.020 . . . . . . A 122 VAL HA . 34699 1 1048 . 1 . 1 95 95 VAL HB H 1 2.023 0.020 . . . . . . A 122 VAL HB . 34699 1 1049 . 1 . 1 95 95 VAL HG11 H 1 0.773 0.020 . . . . . . A 122 VAL HG11 . 34699 1 1050 . 1 . 1 95 95 VAL HG12 H 1 0.773 0.020 . . . . . . A 122 VAL HG12 . 34699 1 1051 . 1 . 1 95 95 VAL HG13 H 1 0.773 0.020 . . . . . . A 122 VAL HG13 . 34699 1 1052 . 1 . 1 95 95 VAL HG21 H 1 1.050 0.020 . . . . . . A 122 VAL HG21 . 34699 1 1053 . 1 . 1 95 95 VAL HG22 H 1 1.050 0.020 . . . . . . A 122 VAL HG22 . 34699 1 1054 . 1 . 1 95 95 VAL HG23 H 1 1.050 0.020 . . . . . . A 122 VAL HG23 . 34699 1 1055 . 1 . 1 95 95 VAL C C 13 176.137 0.300 . . . . . . A 122 VAL C . 34699 1 1056 . 1 . 1 95 95 VAL CA C 13 60.931 0.300 . . . . . . A 122 VAL CA . 34699 1 1057 . 1 . 1 95 95 VAL CB C 13 33.611 0.300 . . . . . . A 122 VAL CB . 34699 1 1058 . 1 . 1 95 95 VAL CG1 C 13 21.451 0.300 . . . . . . A 122 VAL CG1 . 34699 1 1059 . 1 . 1 95 95 VAL CG2 C 13 21.419 0.300 . . . . . . A 122 VAL CG2 . 34699 1 1060 . 1 . 1 95 95 VAL N N 15 126.454 0.300 . . . . . . A 122 VAL N . 34699 1 1061 . 1 . 1 96 96 LEU H H 1 9.747 0.020 . . . . . . A 123 LEU H . 34699 1 1062 . 1 . 1 96 96 LEU HA H 1 4.934 0.020 . . . . . . A 123 LEU HA . 34699 1 1063 . 1 . 1 96 96 LEU HB2 H 1 1.431 0.020 . . . . . . A 123 LEU HB2 . 34699 1 1064 . 1 . 1 96 96 LEU HB3 H 1 1.431 0.020 . . . . . . A 123 LEU HB3 . 34699 1 1065 . 1 . 1 96 96 LEU HG H 1 1.462 0.020 . . . . . . A 123 LEU HG . 34699 1 1066 . 1 . 1 96 96 LEU HD11 H 1 0.471 0.020 . . . . . . A 123 LEU HD11 . 34699 1 1067 . 1 . 1 96 96 LEU HD12 H 1 0.471 0.020 . . . . . . A 123 LEU HD12 . 34699 1 1068 . 1 . 1 96 96 LEU HD13 H 1 0.471 0.020 . . . . . . A 123 LEU HD13 . 34699 1 1069 . 1 . 1 96 96 LEU HD21 H 1 0.543 0.020 . . . . . . A 123 LEU HD21 . 34699 1 1070 . 1 . 1 96 96 LEU HD22 H 1 0.543 0.020 . . . . . . A 123 LEU HD22 . 34699 1 1071 . 1 . 1 96 96 LEU HD23 H 1 0.543 0.020 . . . . . . A 123 LEU HD23 . 34699 1 1072 . 1 . 1 96 96 LEU C C 13 175.169 0.300 . . . . . . A 123 LEU C . 34699 1 1073 . 1 . 1 96 96 LEU CA C 13 55.394 0.300 . . . . . . A 123 LEU CA . 34699 1 1074 . 1 . 1 96 96 LEU CB C 13 42.607 0.300 . . . . . . A 123 LEU CB . 34699 1 1075 . 1 . 1 96 96 LEU CG C 13 29.437 0.300 . . . . . . A 123 LEU CG . 34699 1 1076 . 1 . 1 96 96 LEU CD1 C 13 25.109 0.300 . . . . . . A 123 LEU CD1 . 34699 1 1077 . 1 . 1 96 96 LEU CD2 C 13 27.439 0.300 . . . . . . A 123 LEU CD2 . 34699 1 1078 . 1 . 1 96 96 LEU N N 15 134.353 0.300 . . . . . . A 123 LEU N . 34699 1 1079 . 1 . 1 97 97 THR H H 1 8.938 0.020 . . . . . . A 124 THR H . 34699 1 1080 . 1 . 1 97 97 THR HA H 1 5.171 0.020 . . . . . . A 124 THR HA . 34699 1 1081 . 1 . 1 97 97 THR HB H 1 3.973 0.020 . . . . . . A 124 THR HB . 34699 1 1082 . 1 . 1 97 97 THR HG21 H 1 1.125 0.020 . . . . . . A 124 THR HG21 . 34699 1 1083 . 1 . 1 97 97 THR HG22 H 1 1.125 0.020 . . . . . . A 124 THR HG22 . 34699 1 1084 . 1 . 1 97 97 THR HG23 H 1 1.125 0.020 . . . . . . A 124 THR HG23 . 34699 1 1085 . 1 . 1 97 97 THR C C 13 173.917 0.300 . . . . . . A 124 THR C . 34699 1 1086 . 1 . 1 97 97 THR CA C 13 60.812 0.300 . . . . . . A 124 THR CA . 34699 1 1087 . 1 . 1 97 97 THR CB C 13 71.491 0.300 . . . . . . A 124 THR CB . 34699 1 1088 . 1 . 1 97 97 THR CG2 C 13 21.934 0.300 . . . . . . A 124 THR CG2 . 34699 1 1089 . 1 . 1 97 97 THR N N 15 115.683 0.300 . . . . . . A 124 THR N . 34699 1 1090 . 1 . 1 98 98 GLY H H 1 8.785 0.020 . . . . . . A 125 GLY H . 34699 1 1091 . 1 . 1 98 98 GLY HA2 H 1 3.683 0.020 . . . . . . A 125 GLY HA2 . 34699 1 1092 . 1 . 1 98 98 GLY HA3 H 1 4.357 0.020 . . . . . . A 125 GLY HA3 . 34699 1 1093 . 1 . 1 98 98 GLY C C 13 172.902 0.300 . . . . . . A 125 GLY C . 34699 1 1094 . 1 . 1 98 98 GLY CA C 13 46.018 0.300 . . . . . . A 125 GLY CA . 34699 1 1095 . 1 . 1 98 98 GLY N N 15 113.568 0.300 . . . . . . A 125 GLY N . 34699 1 1096 . 1 . 1 99 99 ASN H H 1 9.528 0.020 . . . . . . A 126 ASN H . 34699 1 1097 . 1 . 1 99 99 ASN HA H 1 4.240 0.020 . . . . . . A 126 ASN HA . 34699 1 1098 . 1 . 1 99 99 ASN HB2 H 1 2.758 0.020 . . . . . . A 126 ASN HB2 . 34699 1 1099 . 1 . 1 99 99 ASN HB3 H 1 2.992 0.020 . . . . . . A 126 ASN HB3 . 34699 1 1100 . 1 . 1 99 99 ASN HD21 H 1 7.562 0.020 . . . . . . A 126 ASN HD21 . 34699 1 1101 . 1 . 1 99 99 ASN HD22 H 1 6.917 0.020 . . . . . . A 126 ASN HD22 . 34699 1 1102 . 1 . 1 99 99 ASN C C 13 174.435 0.300 . . . . . . A 126 ASN C . 34699 1 1103 . 1 . 1 99 99 ASN CA C 13 53.986 0.300 . . . . . . A 126 ASN CA . 34699 1 1104 . 1 . 1 99 99 ASN CB C 13 37.290 0.300 . . . . . . A 126 ASN CB . 34699 1 1105 . 1 . 1 99 99 ASN N N 15 123.950 0.300 . . . . . . A 126 ASN N . 34699 1 1106 . 1 . 1 99 99 ASN ND2 N 15 113.226 0.300 . . . . . . A 126 ASN ND2 . 34699 1 1107 . 1 . 1 100 100 ALA H H 1 7.546 0.020 . . . . . . A 127 ALA H . 34699 1 1108 . 1 . 1 100 100 ALA HA H 1 4.861 0.020 . . . . . . A 127 ALA HA . 34699 1 1109 . 1 . 1 100 100 ALA HB1 H 1 1.078 0.020 . . . . . . A 127 ALA HB1 . 34699 1 1110 . 1 . 1 100 100 ALA HB2 H 1 1.078 0.020 . . . . . . A 127 ALA HB2 . 34699 1 1111 . 1 . 1 100 100 ALA HB3 H 1 1.078 0.020 . . . . . . A 127 ALA HB3 . 34699 1 1112 . 1 . 1 100 100 ALA C C 13 177.304 0.300 . . . . . . A 127 ALA C . 34699 1 1113 . 1 . 1 100 100 ALA CA C 13 52.211 0.300 . . . . . . A 127 ALA CA . 34699 1 1114 . 1 . 1 100 100 ALA CB C 13 21.588 0.300 . . . . . . A 127 ALA CB . 34699 1 1115 . 1 . 1 100 100 ALA N N 15 119.585 0.300 . . . . . . A 127 ALA N . 34699 1 1116 . 1 . 1 101 101 TYR H H 1 8.558 0.020 . . . . . . A 128 TYR H . 34699 1 1117 . 1 . 1 101 101 TYR HA H 1 5.062 0.020 . . . . . . A 128 TYR HA . 34699 1 1118 . 1 . 1 101 101 TYR HB2 H 1 1.672 0.020 . . . . . . A 128 TYR HB2 . 34699 1 1119 . 1 . 1 101 101 TYR HB3 H 1 2.602 0.020 . . . . . . A 128 TYR HB3 . 34699 1 1120 . 1 . 1 101 101 TYR HD1 H 1 6.844 0.020 . . . . . . A 128 TYR HD1 . 34699 1 1121 . 1 . 1 101 101 TYR HD2 H 1 6.844 0.020 . . . . . . A 128 TYR HD2 . 34699 1 1122 . 1 . 1 101 101 TYR HE1 H 1 6.650 0.020 . . . . . . A 128 TYR HE1 . 34699 1 1123 . 1 . 1 101 101 TYR HE2 H 1 6.650 0.020 . . . . . . A 128 TYR HE2 . 34699 1 1124 . 1 . 1 101 101 TYR C C 13 173.051 0.300 . . . . . . A 128 TYR C . 34699 1 1125 . 1 . 1 101 101 TYR CA C 13 56.507 0.300 . . . . . . A 128 TYR CA . 34699 1 1126 . 1 . 1 101 101 TYR CB C 13 42.069 0.300 . . . . . . A 128 TYR CB . 34699 1 1127 . 1 . 1 101 101 TYR CD1 C 13 133.211 0.300 . . . . . . A 128 TYR CD1 . 34699 1 1128 . 1 . 1 101 101 TYR CE1 C 13 117.603 0.300 . . . . . . A 128 TYR CE1 . 34699 1 1129 . 1 . 1 101 101 TYR N N 15 122.617 0.300 . . . . . . A 128 TYR N . 34699 1 1130 . 1 . 1 102 102 LEU H H 1 8.221 0.020 . . . . . . A 129 LEU H . 34699 1 1131 . 1 . 1 102 102 LEU HA H 1 4.592 0.020 . . . . . . A 129 LEU HA . 34699 1 1132 . 1 . 1 102 102 LEU HB2 H 1 0.973 0.020 . . . . . . A 129 LEU HB2 . 34699 1 1133 . 1 . 1 102 102 LEU HB3 H 1 1.432 0.020 . . . . . . A 129 LEU HB3 . 34699 1 1134 . 1 . 1 102 102 LEU HG H 1 1.143 0.020 . . . . . . A 129 LEU HG . 34699 1 1135 . 1 . 1 102 102 LEU HD11 H 1 0.389 0.020 . . . . . . A 129 LEU HD11 . 34699 1 1136 . 1 . 1 102 102 LEU HD12 H 1 0.389 0.020 . . . . . . A 129 LEU HD12 . 34699 1 1137 . 1 . 1 102 102 LEU HD13 H 1 0.389 0.020 . . . . . . A 129 LEU HD13 . 34699 1 1138 . 1 . 1 102 102 LEU HD21 H 1 0.446 0.020 . . . . . . A 129 LEU HD21 . 34699 1 1139 . 1 . 1 102 102 LEU HD22 H 1 0.446 0.020 . . . . . . A 129 LEU HD22 . 34699 1 1140 . 1 . 1 102 102 LEU HD23 H 1 0.446 0.020 . . . . . . A 129 LEU HD23 . 34699 1 1141 . 1 . 1 102 102 LEU C C 13 173.474 0.300 . . . . . . A 129 LEU C . 34699 1 1142 . 1 . 1 102 102 LEU CA C 13 54.151 0.300 . . . . . . A 129 LEU CA . 34699 1 1143 . 1 . 1 102 102 LEU CB C 13 47.305 0.300 . . . . . . A 129 LEU CB . 34699 1 1144 . 1 . 1 102 102 LEU CG C 13 26.771 0.300 . . . . . . A 129 LEU CG . 34699 1 1145 . 1 . 1 102 102 LEU CD1 C 13 23.995 0.300 . . . . . . A 129 LEU CD1 . 34699 1 1146 . 1 . 1 102 102 LEU CD2 C 13 25.764 0.300 . . . . . . A 129 LEU CD2 . 34699 1 1147 . 1 . 1 102 102 LEU N N 15 125.583 0.300 . . . . . . A 129 LEU N . 34699 1 1148 . 1 . 1 103 103 GLN H H 1 9.129 0.020 . . . . . . A 130 GLN H . 34699 1 1149 . 1 . 1 103 103 GLN HA H 1 4.874 0.020 . . . . . . A 130 GLN HA . 34699 1 1150 . 1 . 1 103 103 GLN HB2 H 1 1.999 0.020 . . . . . . A 130 GLN HB2 . 34699 1 1151 . 1 . 1 103 103 GLN HB3 H 1 1.999 0.020 . . . . . . A 130 GLN HB3 . 34699 1 1152 . 1 . 1 103 103 GLN HG2 H 1 2.381 0.020 . . . . . . A 130 GLN HG2 . 34699 1 1153 . 1 . 1 103 103 GLN HG3 H 1 2.381 0.020 . . . . . . A 130 GLN HG3 . 34699 1 1154 . 1 . 1 103 103 GLN HE21 H 1 7.648 0.020 . . . . . . A 130 GLN HE21 . 34699 1 1155 . 1 . 1 103 103 GLN HE22 H 1 6.939 0.020 . . . . . . A 130 GLN HE22 . 34699 1 1156 . 1 . 1 103 103 GLN C C 13 173.941 0.300 . . . . . . A 130 GLN C . 34699 1 1157 . 1 . 1 103 103 GLN CA C 13 54.530 0.300 . . . . . . A 130 GLN CA . 34699 1 1158 . 1 . 1 103 103 GLN CB C 13 32.453 0.300 . . . . . . A 130 GLN CB . 34699 1 1159 . 1 . 1 103 103 GLN CG C 13 33.891 0.300 . . . . . . A 130 GLN CG . 34699 1 1160 . 1 . 1 103 103 GLN N N 15 123.671 0.300 . . . . . . A 130 GLN N . 34699 1 1161 . 1 . 1 103 103 GLN NE2 N 15 113.539 0.300 . . . . . . A 130 GLN NE2 . 34699 1 1162 . 1 . 1 104 104 GLN H H 1 8.561 0.020 . . . . . . A 131 GLN H . 34699 1 1163 . 1 . 1 104 104 GLN HA H 1 4.764 0.020 . . . . . . A 131 GLN HA . 34699 1 1164 . 1 . 1 104 104 GLN HB2 H 1 1.904 0.020 . . . . . . A 131 GLN HB2 . 34699 1 1165 . 1 . 1 104 104 GLN HB3 H 1 2.212 0.020 . . . . . . A 131 GLN HB3 . 34699 1 1166 . 1 . 1 104 104 GLN C C 13 175.738 0.300 . . . . . . A 131 GLN C . 34699 1 1167 . 1 . 1 104 104 GLN CA C 13 54.789 0.300 . . . . . . A 131 GLN CA . 34699 1 1168 . 1 . 1 104 104 GLN CB C 13 32.372 0.300 . . . . . . A 131 GLN CB . 34699 1 1169 . 1 . 1 104 104 GLN CG C 13 34.597 0.300 . . . . . . A 131 GLN CG . 34699 1 1170 . 1 . 1 104 104 GLN N N 15 122.718 0.300 . . . . . . A 131 GLN N . 34699 1 1171 . 1 . 1 105 105 VAL H H 1 9.251 0.020 . . . . . . A 132 VAL H . 34699 1 1172 . 1 . 1 105 105 VAL HA H 1 3.671 0.020 . . . . . . A 132 VAL HA . 34699 1 1173 . 1 . 1 105 105 VAL HB H 1 2.252 0.020 . . . . . . A 132 VAL HB . 34699 1 1174 . 1 . 1 105 105 VAL HG11 H 1 0.993 0.020 . . . . . . A 132 VAL HG11 . 34699 1 1175 . 1 . 1 105 105 VAL HG12 H 1 0.993 0.020 . . . . . . A 132 VAL HG12 . 34699 1 1176 . 1 . 1 105 105 VAL HG13 H 1 0.993 0.020 . . . . . . A 132 VAL HG13 . 34699 1 1177 . 1 . 1 105 105 VAL HG21 H 1 0.993 0.020 . . . . . . A 132 VAL HG21 . 34699 1 1178 . 1 . 1 105 105 VAL HG22 H 1 0.993 0.020 . . . . . . A 132 VAL HG22 . 34699 1 1179 . 1 . 1 105 105 VAL HG23 H 1 0.993 0.020 . . . . . . A 132 VAL HG23 . 34699 1 1180 . 1 . 1 105 105 VAL C C 13 175.742 0.300 . . . . . . A 132 VAL C . 34699 1 1181 . 1 . 1 105 105 VAL CA C 13 65.769 0.300 . . . . . . A 132 VAL CA . 34699 1 1182 . 1 . 1 105 105 VAL CB C 13 30.341 0.300 . . . . . . A 132 VAL CB . 34699 1 1183 . 1 . 1 105 105 VAL CG1 C 13 21.225 0.300 . . . . . . A 132 VAL CG1 . 34699 1 1184 . 1 . 1 105 105 VAL CG2 C 13 21.620 0.300 . . . . . . A 132 VAL CG2 . 34699 1 1185 . 1 . 1 105 105 VAL N N 15 121.733 0.300 . . . . . . A 132 VAL N . 34699 1 1186 . 1 . 1 106 106 ASP H H 1 8.383 0.020 . . . . . . A 133 ASP H . 34699 1 1187 . 1 . 1 106 106 ASP HA H 1 4.700 0.020 . . . . . . A 133 ASP HA . 34699 1 1188 . 1 . 1 106 106 ASP HB2 H 1 2.687 0.020 . . . . . . A 133 ASP HB2 . 34699 1 1189 . 1 . 1 106 106 ASP HB3 H 1 2.807 0.020 . . . . . . A 133 ASP HB3 . 34699 1 1190 . 1 . 1 106 106 ASP C C 13 175.750 0.300 . . . . . . A 133 ASP C . 34699 1 1191 . 1 . 1 106 106 ASP CA C 13 54.017 0.300 . . . . . . A 133 ASP CA . 34699 1 1192 . 1 . 1 106 106 ASP CB C 13 41.105 0.300 . . . . . . A 133 ASP CB . 34699 1 1193 . 1 . 1 106 106 ASP N N 15 118.199 0.300 . . . . . . A 133 ASP N . 34699 1 1194 . 1 . 1 107 107 SER H H 1 7.537 0.020 . . . . . . A 134 SER H . 34699 1 1195 . 1 . 1 107 107 SER HA H 1 4.653 0.020 . . . . . . A 134 SER HA . 34699 1 1196 . 1 . 1 107 107 SER HB2 H 1 3.722 0.020 . . . . . . A 134 SER HB2 . 34699 1 1197 . 1 . 1 107 107 SER HB3 H 1 3.722 0.020 . . . . . . A 134 SER HB3 . 34699 1 1198 . 1 . 1 107 107 SER C C 13 172.010 0.300 . . . . . . A 134 SER C . 34699 1 1199 . 1 . 1 107 107 SER CA C 13 58.119 0.300 . . . . . . A 134 SER CA . 34699 1 1200 . 1 . 1 107 107 SER CB C 13 64.747 0.300 . . . . . . A 134 SER CB . 34699 1 1201 . 1 . 1 107 107 SER N N 15 113.547 0.300 . . . . . . A 134 SER N . 34699 1 1202 . 1 . 1 108 108 ASN H H 1 8.483 0.020 . . . . . . A 135 ASN H . 34699 1 1203 . 1 . 1 108 108 ASN HA H 1 5.224 0.020 . . . . . . A 135 ASN HA . 34699 1 1204 . 1 . 1 108 108 ASN HB2 H 1 2.535 0.020 . . . . . . A 135 ASN HB2 . 34699 1 1205 . 1 . 1 108 108 ASN HB3 H 1 2.718 0.020 . . . . . . A 135 ASN HB3 . 34699 1 1206 . 1 . 1 108 108 ASN HD21 H 1 7.454 0.020 . . . . . . A 135 ASN HD21 . 34699 1 1207 . 1 . 1 108 108 ASN HD22 H 1 6.736 0.020 . . . . . . A 135 ASN HD22 . 34699 1 1208 . 1 . 1 108 108 ASN C C 13 172.875 0.300 . . . . . . A 135 ASN C . 34699 1 1209 . 1 . 1 108 108 ASN CA C 13 52.744 0.300 . . . . . . A 135 ASN CA . 34699 1 1210 . 1 . 1 108 108 ASN CB C 13 41.676 0.300 . . . . . . A 135 ASN CB . 34699 1 1211 . 1 . 1 108 108 ASN N N 15 119.117 0.300 . . . . . . A 135 ASN N . 34699 1 1212 . 1 . 1 108 108 ASN ND2 N 15 114.192 0.300 . . . . . . A 135 ASN ND2 . 34699 1 1213 . 1 . 1 109 109 ILE H H 1 8.564 0.020 . . . . . . A 136 ILE H . 34699 1 1214 . 1 . 1 109 109 ILE HA H 1 4.438 0.020 . . . . . . A 136 ILE HA . 34699 1 1215 . 1 . 1 109 109 ILE HB H 1 1.637 0.020 . . . . . . A 136 ILE HB . 34699 1 1216 . 1 . 1 109 109 ILE HG12 H 1 1.111 0.020 . . . . . . A 136 ILE HG12 . 34699 1 1217 . 1 . 1 109 109 ILE HG13 H 1 1.411 0.020 . . . . . . A 136 ILE HG13 . 34699 1 1218 . 1 . 1 109 109 ILE HG21 H 1 0.806 0.020 . . . . . . A 136 ILE HG21 . 34699 1 1219 . 1 . 1 109 109 ILE HG22 H 1 0.806 0.020 . . . . . . A 136 ILE HG22 . 34699 1 1220 . 1 . 1 109 109 ILE HG23 H 1 0.806 0.020 . . . . . . A 136 ILE HG23 . 34699 1 1221 . 1 . 1 109 109 ILE HD11 H 1 0.757 0.020 . . . . . . A 136 ILE HD11 . 34699 1 1222 . 1 . 1 109 109 ILE HD12 H 1 0.757 0.020 . . . . . . A 136 ILE HD12 . 34699 1 1223 . 1 . 1 109 109 ILE HD13 H 1 0.757 0.020 . . . . . . A 136 ILE HD13 . 34699 1 1224 . 1 . 1 109 109 ILE C C 13 172.106 0.300 . . . . . . A 136 ILE C . 34699 1 1225 . 1 . 1 109 109 ILE CA C 13 59.905 0.300 . . . . . . A 136 ILE CA . 34699 1 1226 . 1 . 1 109 109 ILE CB C 13 41.514 0.300 . . . . . . A 136 ILE CB . 34699 1 1227 . 1 . 1 109 109 ILE CG1 C 13 27.217 0.300 . . . . . . A 136 ILE CG1 . 34699 1 1228 . 1 . 1 109 109 ILE CG2 C 13 17.915 0.300 . . . . . . A 136 ILE CG2 . 34699 1 1229 . 1 . 1 109 109 ILE CD1 C 13 13.424 0.300 . . . . . . A 136 ILE CD1 . 34699 1 1230 . 1 . 1 109 109 ILE N N 15 119.630 0.300 . . . . . . A 136 ILE N . 34699 1 1231 . 1 . 1 110 110 LYS H H 1 7.962 0.020 . . . . . . A 137 LYS H . 34699 1 1232 . 1 . 1 110 110 LYS HA H 1 5.263 0.020 . . . . . . A 137 LYS HA . 34699 1 1233 . 1 . 1 110 110 LYS HB2 H 1 1.809 0.020 . . . . . . A 137 LYS HB2 . 34699 1 1234 . 1 . 1 110 110 LYS HB3 H 1 1.875 0.020 . . . . . . A 137 LYS HB3 . 34699 1 1235 . 1 . 1 110 110 LYS HG2 H 1 1.442 0.020 . . . . . . A 137 LYS HG2 . 34699 1 1236 . 1 . 1 110 110 LYS HG3 H 1 1.442 0.020 . . . . . . A 137 LYS HG3 . 34699 1 1237 . 1 . 1 110 110 LYS HD2 H 1 1.657 0.020 . . . . . . A 137 LYS HD2 . 34699 1 1238 . 1 . 1 110 110 LYS HD3 H 1 1.657 0.020 . . . . . . A 137 LYS HD3 . 34699 1 1239 . 1 . 1 110 110 LYS HE2 H 1 2.945 0.020 . . . . . . A 137 LYS HE2 . 34699 1 1240 . 1 . 1 110 110 LYS HE3 H 1 2.945 0.020 . . . . . . A 137 LYS HE3 . 34699 1 1241 . 1 . 1 110 110 LYS C C 13 175.854 0.300 . . . . . . A 137 LYS C . 34699 1 1242 . 1 . 1 110 110 LYS CA C 13 54.137 0.300 . . . . . . A 137 LYS CA . 34699 1 1243 . 1 . 1 110 110 LYS CB C 13 36.132 0.300 . . . . . . A 137 LYS CB . 34699 1 1244 . 1 . 1 110 110 LYS CG C 13 24.610 0.300 . . . . . . A 137 LYS CG . 34699 1 1245 . 1 . 1 110 110 LYS CD C 13 29.705 0.300 . . . . . . A 137 LYS CD . 34699 1 1246 . 1 . 1 110 110 LYS CE C 13 42.138 0.300 . . . . . . A 137 LYS CE . 34699 1 1247 . 1 . 1 110 110 LYS N N 15 121.916 0.300 . . . . . . A 137 LYS N . 34699 1 1248 . 1 . 1 111 111 GLY H H 1 8.260 0.020 . . . . . . A 138 GLY H . 34699 1 1249 . 1 . 1 111 111 GLY HA2 H 1 4.033 0.020 . . . . . . A 138 GLY HA2 . 34699 1 1250 . 1 . 1 111 111 GLY HA3 H 1 4.134 0.020 . . . . . . A 138 GLY HA3 . 34699 1 1251 . 1 . 1 111 111 GLY CA C 13 45.602 0.300 . . . . . . A 138 GLY CA . 34699 1 1252 . 1 . 1 111 111 GLY N N 15 107.648 0.300 . . . . . . A 138 GLY N . 34699 1 1253 . 1 . 1 112 112 ASP HA H 1 4.685 0.020 . . . . . . A 139 ASP HA . 34699 1 1254 . 1 . 1 112 112 ASP HB2 H 1 2.622 0.020 . . . . . . A 139 ASP HB2 . 34699 1 1255 . 1 . 1 112 112 ASP HB3 H 1 2.752 0.020 . . . . . . A 139 ASP HB3 . 34699 1 1256 . 1 . 1 112 112 ASP C C 13 176.304 0.300 . . . . . . A 139 ASP C . 34699 1 1257 . 1 . 1 112 112 ASP CA C 13 56.913 0.300 . . . . . . A 139 ASP CA . 34699 1 1258 . 1 . 1 112 112 ASP CB C 13 41.745 0.300 . . . . . . A 139 ASP CB . 34699 1 1259 . 1 . 1 113 113 LYS H H 1 7.621 0.020 . . . . . . A 140 LYS H . 34699 1 1260 . 1 . 1 113 113 LYS HA H 1 5.263 0.020 . . . . . . A 140 LYS HA . 34699 1 1261 . 1 . 1 113 113 LYS HB2 H 1 1.513 0.020 . . . . . . A 140 LYS HB2 . 34699 1 1262 . 1 . 1 113 113 LYS HB3 H 1 1.513 0.020 . . . . . . A 140 LYS HB3 . 34699 1 1263 . 1 . 1 113 113 LYS HG2 H 1 1.121 0.020 . . . . . . A 140 LYS HG2 . 34699 1 1264 . 1 . 1 113 113 LYS HG3 H 1 1.121 0.020 . . . . . . A 140 LYS HG3 . 34699 1 1265 . 1 . 1 113 113 LYS HD2 H 1 1.579 0.020 . . . . . . A 140 LYS HD2 . 34699 1 1266 . 1 . 1 113 113 LYS HD3 H 1 1.579 0.020 . . . . . . A 140 LYS HD3 . 34699 1 1267 . 1 . 1 113 113 LYS C C 13 175.050 0.300 . . . . . . A 140 LYS C . 34699 1 1268 . 1 . 1 113 113 LYS CA C 13 55.512 0.300 . . . . . . A 140 LYS CA . 34699 1 1269 . 1 . 1 113 113 LYS CB C 13 35.246 0.300 . . . . . . A 140 LYS CB . 34699 1 1270 . 1 . 1 113 113 LYS CG C 13 24.712 0.300 . . . . . . A 140 LYS CG . 34699 1 1271 . 1 . 1 113 113 LYS CD C 13 29.501 0.300 . . . . . . A 140 LYS CD . 34699 1 1272 . 1 . 1 113 113 LYS CE C 13 41.832 0.300 . . . . . . A 140 LYS CE . 34699 1 1273 . 1 . 1 113 113 LYS N N 15 117.651 0.300 . . . . . . A 140 LYS N . 34699 1 1274 . 1 . 1 114 114 ILE H H 1 9.123 0.020 . . . . . . A 141 ILE H . 34699 1 1275 . 1 . 1 114 114 ILE HA H 1 4.405 0.020 . . . . . . A 141 ILE HA . 34699 1 1276 . 1 . 1 114 114 ILE HB H 1 1.456 0.020 . . . . . . A 141 ILE HB . 34699 1 1277 . 1 . 1 114 114 ILE HG12 H 1 0.768 0.020 . . . . . . A 141 ILE HG12 . 34699 1 1278 . 1 . 1 114 114 ILE HG13 H 1 1.184 0.020 . . . . . . A 141 ILE HG13 . 34699 1 1279 . 1 . 1 114 114 ILE HG21 H 1 0.645 0.020 . . . . . . A 141 ILE HG21 . 34699 1 1280 . 1 . 1 114 114 ILE HG22 H 1 0.645 0.020 . . . . . . A 141 ILE HG22 . 34699 1 1281 . 1 . 1 114 114 ILE HG23 H 1 0.645 0.020 . . . . . . A 141 ILE HG23 . 34699 1 1282 . 1 . 1 114 114 ILE HD11 H 1 0.466 0.020 . . . . . . A 141 ILE HD11 . 34699 1 1283 . 1 . 1 114 114 ILE HD12 H 1 0.466 0.020 . . . . . . A 141 ILE HD12 . 34699 1 1284 . 1 . 1 114 114 ILE HD13 H 1 0.466 0.020 . . . . . . A 141 ILE HD13 . 34699 1 1285 . 1 . 1 114 114 ILE C C 13 173.930 0.300 . . . . . . A 141 ILE C . 34699 1 1286 . 1 . 1 114 114 ILE CA C 13 60.399 0.300 . . . . . . A 141 ILE CA . 34699 1 1287 . 1 . 1 114 114 ILE CB C 13 43.254 0.300 . . . . . . A 141 ILE CB . 34699 1 1288 . 1 . 1 114 114 ILE CG1 C 13 26.750 0.300 . . . . . . A 141 ILE CG1 . 34699 1 1289 . 1 . 1 114 114 ILE CG2 C 13 17.473 0.300 . . . . . . A 141 ILE CG2 . 34699 1 1290 . 1 . 1 114 114 ILE CD1 C 13 14.847 0.300 . . . . . . A 141 ILE CD1 . 34699 1 1291 . 1 . 1 114 114 ILE N N 15 125.590 0.300 . . . . . . A 141 ILE N . 34699 1 1292 . 1 . 1 115 115 THR H H 1 8.866 0.020 . . . . . . A 142 THR H . 34699 1 1293 . 1 . 1 115 115 THR HA H 1 4.904 0.020 . . . . . . A 142 THR HA . 34699 1 1294 . 1 . 1 115 115 THR HB H 1 3.858 0.020 . . . . . . A 142 THR HB . 34699 1 1295 . 1 . 1 115 115 THR HG21 H 1 0.713 0.020 . . . . . . A 142 THR HG21 . 34699 1 1296 . 1 . 1 115 115 THR HG22 H 1 0.713 0.020 . . . . . . A 142 THR HG22 . 34699 1 1297 . 1 . 1 115 115 THR HG23 H 1 0.713 0.020 . . . . . . A 142 THR HG23 . 34699 1 1298 . 1 . 1 115 115 THR C C 13 172.473 0.300 . . . . . . A 142 THR C . 34699 1 1299 . 1 . 1 115 115 THR CA C 13 61.885 0.300 . . . . . . A 142 THR CA . 34699 1 1300 . 1 . 1 115 115 THR CB C 13 69.625 0.300 . . . . . . A 142 THR CB . 34699 1 1301 . 1 . 1 115 115 THR CG2 C 13 21.401 0.300 . . . . . . A 142 THR CG2 . 34699 1 1302 . 1 . 1 115 115 THR N N 15 121.849 0.300 . . . . . . A 142 THR N . 34699 1 1303 . 1 . 1 116 116 TYR H H 1 9.365 0.020 . . . . . . A 143 TYR H . 34699 1 1304 . 1 . 1 116 116 TYR HA H 1 4.778 0.020 . . . . . . A 143 TYR HA . 34699 1 1305 . 1 . 1 116 116 TYR HB2 H 1 2.287 0.020 . . . . . . A 143 TYR HB2 . 34699 1 1306 . 1 . 1 116 116 TYR HB3 H 1 2.287 0.020 . . . . . . A 143 TYR HB3 . 34699 1 1307 . 1 . 1 116 116 TYR HD1 H 1 6.391 0.020 . . . . . . A 143 TYR HD1 . 34699 1 1308 . 1 . 1 116 116 TYR HD2 H 1 6.391 0.020 . . . . . . A 143 TYR HD2 . 34699 1 1309 . 1 . 1 116 116 TYR HE1 H 1 6.672 0.020 . . . . . . A 143 TYR HE1 . 34699 1 1310 . 1 . 1 116 116 TYR HE2 H 1 6.672 0.020 . . . . . . A 143 TYR HE2 . 34699 1 1311 . 1 . 1 116 116 TYR C C 13 172.918 0.300 . . . . . . A 143 TYR C . 34699 1 1312 . 1 . 1 116 116 TYR CA C 13 56.571 0.300 . . . . . . A 143 TYR CA . 34699 1 1313 . 1 . 1 116 116 TYR CB C 13 40.742 0.300 . . . . . . A 143 TYR CB . 34699 1 1314 . 1 . 1 116 116 TYR CD1 C 13 132.266 0.300 . . . . . . A 143 TYR CD1 . 34699 1 1315 . 1 . 1 116 116 TYR N N 15 127.390 0.300 . . . . . . A 143 TYR N . 34699 1 1316 . 1 . 1 117 117 LEU H H 1 8.197 0.020 . . . . . . A 144 LEU H . 34699 1 1317 . 1 . 1 117 117 LEU HA H 1 4.532 0.020 . . . . . . A 144 LEU HA . 34699 1 1318 . 1 . 1 117 117 LEU HB2 H 1 2.013 0.020 . . . . . . A 144 LEU HB2 . 34699 1 1319 . 1 . 1 117 117 LEU HB3 H 1 2.013 0.020 . . . . . . A 144 LEU HB3 . 34699 1 1320 . 1 . 1 117 117 LEU HD11 H 1 0.727 0.020 . . . . . . A 144 LEU HD11 . 34699 1 1321 . 1 . 1 117 117 LEU HD12 H 1 0.727 0.020 . . . . . . A 144 LEU HD12 . 34699 1 1322 . 1 . 1 117 117 LEU HD13 H 1 0.727 0.020 . . . . . . A 144 LEU HD13 . 34699 1 1323 . 1 . 1 117 117 LEU HD21 H 1 0.769 0.020 . . . . . . A 144 LEU HD21 . 34699 1 1324 . 1 . 1 117 117 LEU HD22 H 1 0.769 0.020 . . . . . . A 144 LEU HD22 . 34699 1 1325 . 1 . 1 117 117 LEU HD23 H 1 0.769 0.020 . . . . . . A 144 LEU HD23 . 34699 1 1326 . 1 . 1 117 117 LEU C C 13 176.423 0.300 . . . . . . A 144 LEU C . 34699 1 1327 . 1 . 1 117 117 LEU CA C 13 54.323 0.300 . . . . . . A 144 LEU CA . 34699 1 1328 . 1 . 1 117 117 LEU CB C 13 40.275 0.300 . . . . . . A 144 LEU CB . 34699 1 1329 . 1 . 1 117 117 LEU CG C 13 27.241 0.300 . . . . . . A 144 LEU CG . 34699 1 1330 . 1 . 1 117 117 LEU CD1 C 13 25.267 0.300 . . . . . . A 144 LEU CD1 . 34699 1 1331 . 1 . 1 117 117 LEU CD2 C 13 25.377 0.300 . . . . . . A 144 LEU CD2 . 34699 1 1332 . 1 . 1 117 117 LEU N N 15 129.035 0.300 . . . . . . A 144 LEU N . 34699 1 1333 . 1 . 1 118 118 VAL H H 1 7.485 0.020 . . . . . . A 145 VAL H . 34699 1 1334 . 1 . 1 118 118 VAL HA H 1 3.813 0.020 . . . . . . A 145 VAL HA . 34699 1 1335 . 1 . 1 118 118 VAL HB H 1 1.988 0.020 . . . . . . A 145 VAL HB . 34699 1 1336 . 1 . 1 118 118 VAL HG11 H 1 0.785 0.020 . . . . . . A 145 VAL HG11 . 34699 1 1337 . 1 . 1 118 118 VAL HG12 H 1 0.785 0.020 . . . . . . A 145 VAL HG12 . 34699 1 1338 . 1 . 1 118 118 VAL HG13 H 1 0.785 0.020 . . . . . . A 145 VAL HG13 . 34699 1 1339 . 1 . 1 118 118 VAL HG21 H 1 0.948 0.020 . . . . . . A 145 VAL HG21 . 34699 1 1340 . 1 . 1 118 118 VAL HG22 H 1 0.948 0.020 . . . . . . A 145 VAL HG22 . 34699 1 1341 . 1 . 1 118 118 VAL HG23 H 1 0.948 0.020 . . . . . . A 145 VAL HG23 . 34699 1 1342 . 1 . 1 118 118 VAL C C 13 176.696 0.300 . . . . . . A 145 VAL C . 34699 1 1343 . 1 . 1 118 118 VAL CA C 13 64.065 0.300 . . . . . . A 145 VAL CA . 34699 1 1344 . 1 . 1 118 118 VAL CB C 13 32.248 0.300 . . . . . . A 145 VAL CB . 34699 1 1345 . 1 . 1 118 118 VAL CG1 C 13 20.760 0.300 . . . . . . A 145 VAL CG1 . 34699 1 1346 . 1 . 1 118 118 VAL CG2 C 13 22.652 0.300 . . . . . . A 145 VAL CG2 . 34699 1 1347 . 1 . 1 118 118 VAL N N 15 118.916 0.300 . . . . . . A 145 VAL N . 34699 1 1348 . 2 . 2 1 1 EU0 H2 H 1 7.426 0.000 2 . . . . . B 206 EU0 H2 . 34699 1 1349 . 2 . 2 1 1 EU0 HA H 1 4.414 0.000 . . . . . . B 206 EU0 HA . 34699 1 1350 . 2 . 2 1 1 EU0 HB H 1 1.972 0.000 . . . . . . B 206 EU0 HB . 34699 1 1351 . 2 . 2 1 1 EU0 HG11 H 1 0.796 0.002 2 . . . . . B 206 EU0 HG11 . 34699 1 1352 . 2 . 2 1 1 EU0 HG21 H 1 0.820 0.001 2 . . . . . B 206 EU0 HG21 . 34699 1 1353 . 2 . 2 2 2 HYP HA H 1 4.518 0.000 . . . . . . B 207 HYP HA . 34699 1 1354 . 2 . 2 2 2 HYP HB2 H 1 1.960 0.000 . . . . . . B 207 HYP HB2 . 34699 1 1355 . 2 . 2 2 2 HYP HB3 H 1 2.131 0.000 . . . . . . B 207 HYP HB3 . 34699 1 1356 . 2 . 2 2 2 HYP HD2 H 1 3.515 0.000 . . . . . . B 207 HYP HD22 . 34699 1 1357 . 2 . 2 2 2 HYP HD3 H 1 3.861 0.002 . . . . . . B 207 HYP HD23 . 34699 1 1358 . 2 . 2 2 2 HYP HG2 H 1 4.602 0.000 . . . . . . B 207 HYP HG2 . 34699 1 1359 . 2 . 2 3 3 ILE H H 1 8.962 0.000 . . . . . . B 208 ILE H . 34699 1 1360 . 2 . 2 3 3 ILE HA H 1 4.844 0.000 . . . . . . B 208 ILE HA . 34699 1 1361 . 2 . 2 3 3 ILE HB H 1 2.203 0.000 . . . . . . B 208 ILE HB . 34699 1 1362 . 2 . 2 3 3 ILE HG12 H 1 0.862 0.000 . . . . . . B 208 ILE HG12 . 34699 1 1363 . 2 . 2 3 3 ILE HG13 H 1 1.950 0.002 . . . . . . B 208 ILE HG13 . 34699 1 1364 . 2 . 2 3 3 ILE HG21 H 1 0.788 0.000 . . . . . . B 208 ILE HG21 . 34699 1 1365 . 2 . 2 3 3 ILE HG22 H 1 0.788 0.000 . . . . . . B 208 ILE HG22 . 34699 1 1366 . 2 . 2 3 3 ILE HG23 H 1 0.788 0.000 . . . . . . B 208 ILE HG23 . 34699 1 1367 . 2 . 2 3 3 ILE HD11 H 1 0.817 0.000 . . . . . . B 208 ILE HD11 . 34699 1 1368 . 2 . 2 3 3 ILE HD12 H 1 0.817 0.000 . . . . . . B 208 ILE HD12 . 34699 1 1369 . 2 . 2 3 3 ILE HD13 H 1 0.817 0.000 . . . . . . B 208 ILE HD13 . 34699 1 1370 . 2 . 2 4 4 THR H H 1 8.715 0.000 . . . . . . B 209 THR H . 34699 1 1371 . 2 . 2 4 4 THR HA H 1 4.994 0.000 . . . . . . B 209 THR HA . 34699 1 1372 . 2 . 2 4 4 THR HB H 1 3.969 0.000 . . . . . . B 209 THR HB . 34699 1 1373 . 2 . 2 4 4 THR HG21 H 1 1.073 0.002 . . . . . . B 209 THR HG21 . 34699 1 1374 . 2 . 2 4 4 THR HG22 H 1 1.073 0.002 . . . . . . B 209 THR HG22 . 34699 1 1375 . 2 . 2 4 4 THR HG23 H 1 1.073 0.002 . . . . . . B 209 THR HG23 . 34699 1 1376 . 2 . 2 5 5 TYR H H 1 8.882 0.000 . . . . . . B 210 TYR H . 34699 1 1377 . 2 . 2 5 5 TYR HA H 1 5.880 0.001 . . . . . . B 210 TYR HA . 34699 1 1378 . 2 . 2 5 5 TYR HB2 H 1 2.420 0.003 . . . . . . B 210 TYR HB2 . 34699 1 1379 . 2 . 2 5 5 TYR HB3 H 1 2.839 0.003 . . . . . . B 210 TYR HB3 . 34699 1 1380 . 2 . 2 5 5 TYR HD1 H 1 6.891 0.000 . . . . . . B 210 TYR HD1 . 34699 1 1381 . 2 . 2 5 5 TYR HD2 H 1 6.891 0.000 . . . . . . B 210 TYR HD2 . 34699 1 1382 . 2 . 2 5 5 TYR HE1 H 1 6.661 0.000 . . . . . . B 210 TYR HE1 . 34699 1 1383 . 2 . 2 5 5 TYR HE2 H 1 6.661 0.000 . . . . . . B 210 TYR HE2 . 34699 1 1384 . 2 . 2 6 6 LE1 H8 H 1 1.285 0.000 2 . . . . . B 211 LE1 H8 . 34699 1 1385 . 2 . 2 6 6 LE1 H9 H 1 1.086 0.000 2 . . . . . B 211 LE1 H9 . 34699 1 1386 . 2 . 2 6 6 LE1 HA H 1 4.935 0.001 . . . . . . B 211 LE1 HA . 34699 1 1387 . 2 . 2 6 6 LE1 HN H 1 9.075 0.000 . . . . . . B 211 LE1 HN . 34699 1 1388 . 2 . 2 7 7 ASN H H 1 8.292 0.000 . . . . . . B 212 ASN H . 34699 1 1389 . 2 . 2 7 7 ASN HA H 1 5.062 0.000 . . . . . . B 212 ASN HA . 34699 1 1390 . 2 . 2 7 7 ASN HB2 H 1 2.846 0.000 . . . . . . B 212 ASN HB2 . 34699 1 1391 . 2 . 2 7 7 ASN HB3 H 1 3.338 0.000 . . . . . . B 212 ASN HB3 . 34699 1 1392 . 2 . 2 7 7 ASN HD21 H 1 8.182 0.000 . . . . . . B 212 ASN HD21 . 34699 1 1393 . 2 . 2 7 7 ASN HD22 H 1 6.964 0.000 . . . . . . B 212 ASN HD22 . 34699 1 1394 . 2 . 2 8 8 ARG H H 1 8.882 0.000 . . . . . . B 213 ARG H . 34699 1 1395 . 2 . 2 8 8 ARG HA H 1 4.148 0.001 . . . . . . B 213 ARG HA . 34699 1 1396 . 2 . 2 8 8 ARG HB2 H 1 1.800 0.000 . . . . . . B 213 ARG HB2 . 34699 1 1397 . 2 . 2 8 8 ARG HB3 H 1 1.822 0.005 . . . . . . B 213 ARG HB3 . 34699 1 1398 . 2 . 2 8 8 ARG HG2 H 1 1.501 0.000 . . . . . . B 213 ARG HG2 . 34699 1 1399 . 2 . 2 8 8 ARG HG3 H 1 1.634 0.000 . . . . . . B 213 ARG HG3 . 34699 1 1400 . 2 . 2 8 8 ARG HD2 H 1 3.176 0.001 . . . . . . B 213 ARG HD2 . 34699 1 1401 . 2 . 2 8 8 ARG HD3 H 1 3.176 0.001 . . . . . . B 213 ARG HD3 . 34699 1 1402 . 2 . 2 9 9 DAB H H 1 8.218 0.000 . . . . . . B 214 DAB H . 34699 1 1403 . 2 . 2 9 9 DAB HA H 1 4.382 0.000 . . . . . . B 214 DAB HA . 34699 1 1404 . 2 . 2 9 9 DAB HB2 H 1 2.343 0.000 . . . . . . B 214 DAB HB2 . 34699 1 1405 . 2 . 2 9 9 DAB HB3 H 1 2.683 0.000 . . . . . . B 214 DAB HB3 . 34699 1 1406 . 2 . 2 9 9 DAB HG2 H 1 3.181 0.000 . . . . . . B 214 DAB HG2 . 34699 1 1407 . 2 . 2 9 9 DAB HG3 H 1 3.271 0.000 . . . . . . B 214 DAB HG3 . 34699 1 1408 . 2 . 2 10 10 THR H H 1 8.261 0.000 . . . . . . B 215 THR H . 34699 1 1409 . 2 . 2 10 10 THR HA H 1 4.444 0.000 . . . . . . B 215 THR HA . 34699 1 1410 . 2 . 2 10 10 THR HB H 1 4.386 0.000 . . . . . . B 215 THR HB . 34699 1 1411 . 2 . 2 10 10 THR HG21 H 1 1.258 0.000 . . . . . . B 215 THR HG21 . 34699 1 1412 . 2 . 2 10 10 THR HG22 H 1 1.258 0.000 . . . . . . B 215 THR HG22 . 34699 1 1413 . 2 . 2 10 10 THR HG23 H 1 1.258 0.000 . . . . . . B 215 THR HG23 . 34699 1 1414 . 2 . 2 11 11 4FO H H 1 8.467 0.000 . . . . . . B 216 4FO H . 34699 1 1415 . 2 . 2 11 11 4FO HA H 1 4.466 0.001 . . . . . . B 216 4FO HA . 34699 1 1416 . 2 . 2 11 11 4FO HB2 H 1 2.122 0.000 . . . . . . B 216 4FO HB2 . 34699 1 1417 . 2 . 2 11 11 4FO HB3 H 1 2.257 0.000 . . . . . . B 216 4FO HB3 . 34699 1 1418 . 2 . 2 11 11 4FO HG2 H 1 3.005 0.005 . . . . . . B 216 4FO HG2 . 34699 1 1419 . 2 . 2 11 11 4FO HG3 H 1 3.132 0.005 . . . . . . B 216 4FO HG3 . 34699 1 1420 . 2 . 2 12 12 LYS H H 1 7.869 0.000 . . . . . . B 217 LYS H . 34699 1 1421 . 2 . 2 12 12 LYS HA H 1 4.514 0.000 . . . . . . B 217 LYS HA . 34699 1 1422 . 2 . 2 12 12 LYS HB2 H 1 1.799 0.000 . . . . . . B 217 LYS HB2 . 34699 1 1423 . 2 . 2 12 12 LYS HB3 H 1 1.846 0.000 . . . . . . B 217 LYS HB3 . 34699 1 1424 . 2 . 2 12 12 LYS HG2 H 1 1.360 0.000 . . . . . . B 217 LYS HG2 . 34699 1 1425 . 2 . 2 12 12 LYS HG3 H 1 1.436 0.000 . . . . . . B 217 LYS HG3 . 34699 1 1426 . 2 . 2 12 12 LYS HD2 H 1 1.675 0.000 . . . . . . B 217 LYS HD2 . 34699 1 1427 . 2 . 2 12 12 LYS HD3 H 1 1.675 0.000 . . . . . . B 217 LYS HD3 . 34699 1 1428 . 2 . 2 12 12 LYS HE2 H 1 3.005 0.000 . . . . . . B 217 LYS HE2 . 34699 1 1429 . 2 . 2 12 12 LYS HE3 H 1 3.005 0.000 . . . . . . B 217 LYS HE3 . 34699 1 1430 . 2 . 2 13 13 CYS H H 1 8.871 0.000 . . . . . . B 218 CYS H . 34699 1 1431 . 2 . 2 13 13 CYS HA H 1 5.811 0.000 . . . . . . B 218 CYS HA . 34699 1 1432 . 2 . 2 13 13 CYS HB2 H 1 2.717 0.000 . . . . . . B 218 CYS HB2 . 34699 1 1433 . 2 . 2 13 13 CYS HB3 H 1 2.858 0.000 . . . . . . B 218 CYS HB3 . 34699 1 1434 . 2 . 2 14 14 DAB H H 1 8.759 0.000 . . . . . . B 219 DAB H . 34699 1 1435 . 2 . 2 14 14 DAB HA H 1 4.488 0.005 . . . . . . B 219 DAB HA . 34699 1 1436 . 2 . 2 14 14 DAB HB2 H 1 1.282 0.000 . . . . . . B 219 DAB HB2 . 34699 1 1437 . 2 . 2 14 14 DAB HB3 H 1 1.932 0.000 . . . . . . B 219 DAB HB3 . 34699 1 1438 . 2 . 2 14 14 DAB HG2 H 1 2.845 0.003 . . . . . . B 219 DAB HG2 . 34699 1 1439 . 2 . 2 14 14 DAB HG3 H 1 3.018 0.002 . . . . . . B 219 DAB HG3 . 34699 1 1440 . 2 . 2 15 15 ARG H H 1 8.372 0.000 . . . . . . B 220 ARG H . 34699 1 1441 . 2 . 2 15 15 ARG HA H 1 4.941 0.000 . . . . . . B 220 ARG HA . 34699 1 1442 . 2 . 2 15 15 ARG HB2 H 1 1.692 0.004 . . . . . . B 220 ARG HB2 . 34699 1 1443 . 2 . 2 15 15 ARG HB3 H 1 1.758 0.001 . . . . . . B 220 ARG HB3 . 34699 1 1444 . 2 . 2 15 15 ARG HG2 H 1 1.582 0.000 . . . . . . B 220 ARG HG2 . 34699 1 1445 . 2 . 2 15 15 ARG HG3 H 1 1.582 0.000 . . . . . . B 220 ARG HG3 . 34699 1 1446 . 2 . 2 15 15 ARG HD2 H 1 3.191 0.000 . . . . . . B 220 ARG HD2 . 34699 1 1447 . 2 . 2 15 15 ARG HD3 H 1 3.191 0.000 . . . . . . B 220 ARG HD3 . 34699 1 1448 . 2 . 2 16 16 TYR H H 1 8.888 0.000 . . . . . . B 221 TYR H . 34699 1 1449 . 2 . 2 16 16 TYR HB2 H 1 2.771 0.003 . . . . . . B 221 TYR HB2 . 34699 1 1450 . 2 . 2 16 16 TYR HB3 H 1 2.993 0.004 . . . . . . B 221 TYR HB3 . 34699 1 1451 . 2 . 2 16 16 TYR HD1 H 1 6.987 0.002 . . . . . . B 221 TYR HD1 . 34699 1 1452 . 2 . 2 16 16 TYR HD2 H 1 6.987 0.002 . . . . . . B 221 TYR HD2 . 34699 1 1453 . 2 . 2 16 16 TYR HE1 H 1 6.420 0.002 . . . . . . B 221 TYR HE1 . 34699 1 1454 . 2 . 2 16 16 TYR HE2 H 1 6.420 0.002 . . . . . . B 221 TYR HE2 . 34699 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 34699 _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 8 _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 2 4.572 8.394 115.555 3 U 1.097000E+06 0.000000E+00 a 0 3257 2144 2143 #QU 0.784 #SUP 0.78 3 3.626 8.395 115.629 3 U 1.741000E+06 0.000000E+00 a 0 3258 2144 2143 #QU 0.836 #SUP 0.84 6 2.021 8.395 115.605 3 U 1.011000E+06 0.000000E+00 a 0 4112 2144 2143 #VC 0.55599 #QU 0.985 #SUP 1.00 4136 2144 2143 #VC 0.44401 #QU 0.784 #SUP 1.00 7 1.439 8.392 115.618 3 U 8.736000E+05 0.000000E+00 a 0 4096 2144 2143 #QU 0.806 #SUP 0.81 10 0.878 8.395 115.546 3 U 2.541000E+05 0.000000E+00 a 0 4026 2144 2143 #QU 0.257 #SUP 0.26 12 0.021 8.394 115.740 1 U 4.294000E+05 0.000000E+00 a 0 3266 2144 2143 14 5.245 8.393 115.627 3 U 3.032000E+06 0.000000E+00 a 0 3872 2144 2143 #QU 0.747 #SUP 0.75 15 4.880 8.561 122.738 3 U 4.490000E+06 0.000000E+00 a 0 3153 1564 1563 #VC 0.47239 #QU 0.702 #SUP 0.91 3165 1627 1626 #VC 0.52761 #QU 0.687 #SUP 0.91 16 3.750 8.562 122.863 3 U 3.060000E+05 0.000000E+00 a 0 3501 1627 1626 #QU 0.516 #SUP 0.52 18 2.610 8.562 122.710 3 U 8.346000E+05 0.000000E+00 a 0 3393 1564 1563 #QU 0.967 #SUP 0.97 19 2.342 8.532 122.833 3 U 3.583000E+05 0.000000E+00 a 0 3488 1627 1626 #QU 0.272 #SUP 0.27 22 2.005 8.567 122.785 3 U 1.754000E+06 0.000000E+00 a 0 3670 1627 1626 #QU 0.790 #SUP 0.79 23 1.687 8.557 122.836 3 U 1.010000E+06 0.000000E+00 a 0 3394 1564 1563 #QU 0.837 #SUP 0.84 25 1.485 8.557 122.620 3 U 9.489000E+05 0.000000E+00 a 0 2970 1564 1563 #QU 0.882 #SUP 0.88 28 1.099 8.558 122.611 3 U 1.249000E+06 0.000000E+00 a 0 3195 1564 1563 #QU 0.897 #SUP 0.90 32 0.529 8.561 122.673 3 U 8.257000E+05 0.000000E+00 a 0 3219 1564 1563 #QU 0.862 #SUP 0.86 33 0.474 8.535 122.879 3 U 2.842000E+05 0.000000E+00 a 0 3535 1564 1563 #QU 0.467 #SUP 0.47 35 7.552 8.563 122.766 3 U 8.353000E+05 0.000000E+00 a 0 1673 1627 1626 #QU 0.823 #SUP 0.82 36 6.860 8.579 122.801 3 U 2.360000E+05 0.000000E+00 a 0 3573 1564 1563 #QU 0.652 #SUP 0.65 37 6.822 8.562 122.765 3 U 3.526000E+05 0.000000E+00 a 0 3573 1564 1563 #QU 0.834 #SUP 0.83 39 5.224 8.566 122.691 3 U 8.323000E+05 0.000000E+00 a 0 3154 1627 1626 #QU 0.480 #SUP 0.48 41 9.222 8.562 122.764 3 U 3.921000E+05 0.000000E+00 a 0 1645 1627 1626 #QU 0.783 #SUP 0.78 43 9.010 8.561 122.642 1 U 1.055000E+06 0.000000E+00 a 0 1244 1564 1563 50 2.355 7.565 108.379 3 U 3.052000E+05 0.000000E+00 a 0 3293 3757 3758 #QU 0.823 #SUP 0.82 51 2.132 7.571 108.494 3 U 4.670000E+05 0.000000E+00 a 0 4183 3757 3758 #QU 0.575 #SUP 0.58 52 0.832 7.569 108.264 3 U 6.145000E+05 0.000000E+00 a 0 5007 3757 3758 #VC 0.44729 #QU 0.209 #SUP 0.41 5008 3757 3758 #VC 0.55271 #QU 0.261 #SUP 0.41 55 6.595 7.561 108.575 3 U 1.389000E+06 0.000000E+00 a 0 3767 3757 3758 #QU 0.988 #SUP 0.99 57 4.820 7.753 120.328 3 U 4.977000E+05 0.000000E+00 a 0 3125 73 72 #QU 0.969 #SUP 0.97 59 4.602 7.748 120.349 3 U 7.647000E+05 0.000000E+00 a 0 3199 73 72 #QU 0.977 #SUP 0.98 60 4.471 7.750 120.471 1 U 4.881000E+05 0.000000E+00 a 0 3111 73 72 61 3.997 7.753 120.284 3 U 4.006000E+05 0.000000E+00 a 0 2755 73 72 #QU 0.717 #SUP 0.72 63 3.722 7.745 120.474 3 U 3.695000E+05 0.000000E+00 a 0 3229 73 72 #QU 0.692 #SUP 0.69 64 3.736 7.755 120.032 3 U 3.320000E+05 0.000000E+00 a 0 3229 73 72 #QU 0.857 #SUP 0.86 66 2.737 7.751 120.312 3 U 1.262000E+06 0.000000E+00 a 0 3707 73 72 #QU 0.803 #SUP 0.80 67 2.557 7.748 120.398 3 U 5.185000E+05 0.000000E+00 a 0 3194 73 72 #QU 0.804 #SUP 0.80 69 2.347 7.750 120.311 3 U 1.487000E+06 0.000000E+00 a 0 3706 73 72 #QU 0.867 #SUP 0.87 71 2.146 7.752 120.291 3 U 1.430000E+06 0.000000E+00 a 0 3196 73 72 #QU 0.931 #SUP 0.93 74 6.579 7.747 120.174 1 U 2.976000E+05 0.000000E+00 a 0 3767 73 72 75 4.810 8.515 123.770 3 U 2.658000E+06 0.000000E+00 a 0 3259 2385 2386 #QU 0.893 #SUP 0.89 77 4.663 8.513 123.727 3 U 2.612000E+06 0.000000E+00 a 0 3110 2385 2386 #QU 0.772 #SUP 0.77 80 2.808 8.514 123.792 3 U 1.026000E+06 0.000000E+00 a 0 3260 2385 2386 #QU 0.548 #SUP 0.55 81 2.648 8.513 123.797 3 U 9.384000E+05 0.000000E+00 a 0 3261 2385 2386 #QU 0.875 #SUP 0.87 87 1.705 8.515 123.786 3 U 1.560000E+06 0.000000E+00 a 0 4110 2385 2386 #QU 0.614 #SUP 0.61 90 0.909 8.518 123.760 3 U 8.605000E+05 0.000000E+00 a 0 4026 2385 2386 #QU 0.770 #SUP 0.77 92 0.750 8.511 123.786 3 U 5.841000E+05 0.000000E+00 a 0 4029 2385 2386 #QU 0.627 #SUP 0.63 95 7.835 8.504 123.711 3 U 4.331000E+05 0.000000E+00 a 0 441 2385 2386 #QU 0.719 #SUP 0.72 99 4.365 7.510 112.566 3 U 1.651000E+06 0.000000E+00 a 0 3464 2742 2743 #QU 0.834 #SUP 0.83 101 3.215 7.503 112.225 3 U 7.034000E+05 0.000000E+00 a 0 3613 3731 3732 #QU 0.893 #SUP 0.89 102 3.030 7.511 112.707 3 U 1.262000E+06 0.000000E+00 a 0 3465 2742 2743 #QU 0.845 #SUP 0.85 104 2.824 7.506 112.370 3 U 1.202000E+06 0.000000E+00 a 0 3612 3731 3732 #VC 0.56243 #QU 0.626 #SUP 0.71 3463 2742 2743 #VC 0.43757 #QU 0.236 #SUP 0.71 107 1.939 7.503 112.346 3 U 3.128000E+05 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117.446 3 U 9.739000E+05 0.000000E+00 a 0 3114 841 840 #QU 0.987 #SUP 0.99 1648 3.895 8.152 117.527 3 U 5.800000E+05 0.000000E+00 a 0 3263 841 840 #QU 0.767 #SUP 0.77 1649 3.227 8.152 117.552 3 U 3.963000E+05 0.000000E+00 a 0 3613 841 840 #QU 0.829 #SUP 0.83 1651 2.822 8.150 117.443 3 U 6.418000E+05 0.000000E+00 a 0 3612 841 840 #QU 0.976 #SUP 0.98 1653 7.818 8.156 117.527 3 U 1.005000E+06 0.000000E+00 a 0 441 841 840 #QU 0.895 #SUP 0.89 1654 4.356 9.628 118.219 3 U 4.805000E+05 0.000000E+00 a 0 3451 2195 2196 #QU 0.626 #SUP 0.63 1655 4.160 9.626 118.247 3 U 1.410000E+06 0.000000E+00 a 0 3455 2195 2196 #QU 0.960 #SUP 0.96 1656 3.832 9.626 118.234 3 U 4.774000E+05 0.000000E+00 a 0 3140 2195 2196 #QU 0.905 #SUP 0.91 1657 1.914 9.632 118.364 3 U 5.161000E+05 0.000000E+00 a 0 4111 2195 2196 #QU 0.716 #SUP 0.72 1658 1.647 9.628 118.284 3 U 1.005000E+06 0.000000E+00 a 0 3452 2195 2196 #QU 0.533 #SUP 0.53 1659 1.449 9.625 118.270 3 U 4.079000E+06 0.000000E+00 a 0 3453 2195 2196 #VC 0.50171 #QU 0.756 #SUP 0.98 3454 2195 2196 #VC 0.49829 #QU 0.905 #SUP 0.98 1661 1.156 9.623 118.145 3 U 3.992000E+05 0.000000E+00 a 0 3456 2195 2196 #QU 0.674 #SUP 0.67 1662 0.115 9.621 118.235 3 U 2.437000E+05 0.000000E+00 a 0 3458 2195 2196 #QU 0.959 #SUP 0.96 1664 7.728 9.627 118.284 3 U 2.814000E+05 0.000000E+00 a 0 2353 2195 2196 #QU 0.920 #SUP 0.92 1665 7.316 9.627 118.225 3 U 9.367000E+05 0.000000E+00 a 0 2179 2195 2196 #QU 0.973 #SUP 0.97 1666 6.933 9.628 118.322 3 U 1.227000E+06 0.000000E+00 a 0 3863 2195 2196 #QU 0.950 #SUP 0.95 1668 4.962 8.762 119.061 3 U 9.635000E+05 0.000000E+00 a 0 3380 967 966 #QU 0.983 #SUP 0.98 1669 4.583 8.763 119.133 3 U 1.467000E+06 0.000000E+00 a 0 3378 967 966 #QU 0.715 #SUP 0.71 1670 3.865 8.758 119.142 3 U 1.606000E+06 0.000000E+00 a 0 3377 967 966 #QU 0.946 #SUP 0.95 1671 1.877 8.759 119.146 3 U 6.643000E+05 0.000000E+00 a 0 3388 967 966 #QU 0.565 #SUP 0.56 1672 1.687 8.761 119.129 3 U 1.185000E+06 0.000000E+00 a 0 3379 967 966 #QU 0.630 #SUP 0.63 1673 1.421 8.761 119.117 3 U 9.574000E+05 0.000000E+00 a 0 3389 967 966 #QU 0.746 #SUP 0.75 1680 8.178 8.397 115.636 1 U 1.039000E+06 0.000000E+00 a 0 2379 2144 2143 1681 8.667 8.398 115.653 3 U 4.680000E+05 0.000000E+00 a 0 3834 2144 2143 #QU 0.835 #SUP 0.83 1682 8.156 7.973 106.386 3 U 1.316000E+06 0.000000E+00 a 0 841 2154 2153 #QU 0.420 #SUP 0.42 1683 3.222 6.823 112.254 3 U 3.263000E+05 0.000000E+00 a 0 3613 3733 3732 #QU 0.837 #SUP 0.84 1684 8.900 8.656 127.687 1 U 9.589000E+05 0.000000E+00 a 0 459 166 165 1687 2.674 6.608 111.145 3 U 4.056000E+05 0.000000E+00 a 0 3182 4186 4185 #QU 0.932 #SUP 0.93 1692 0.779 6.596 111.110 3 U 5.575000E+05 0.000000E+00 a 0 3237 4186 4185 #VC 0.47688 #QU 0.568 #SUP 0.85 3238 4186 4185 #VC 0.52312 #QU 0.654 #SUP 0.85 1696 7.238 6.602 111.039 3 U 7.201000E+06 0.000000E+00 a 0 4184 4186 4185 #QU 0.995 #SUP 0.99 1703 2.034 7.148 111.083 3 U 1.115000E+06 0.000000E+00 a 0 4136 4179 4180 #QU 0.667 #SUP 0.67 1708 6.635 7.148 111.135 3 U 7.304000E+06 0.000000E+00 a 0 4181 4179 4180 #QU 0.738 #SUP 0.74 1710 2.917 7.243 111.096 3 U 3.166000E+05 0.000000E+00 a 0 3183 4184 4185 #QU 0.999 #SUP 1.00 1711 2.911 7.238 110.887 3 U 3.116000E+05 0.000000E+00 a 0 3183 4184 4185 #QU 0.942 #SUP 0.94 1712 2.676 7.241 110.988 3 U 5.945000E+05 0.000000E+00 a 0 3182 4184 4185 #QU 0.968 #SUP 0.97 1714 1.480 7.238 111.005 3 U 3.386000E+05 0.000000E+00 a 0 3239 4184 4185 #QU 0.489 #SUP 0.49 1715 0.775 7.243 110.989 3 U 6.219000E+05 0.000000E+00 a 0 3237 4184 4185 #VC 0.52053 #QU 0.868 #SUP 0.98 3238 4184 4185 #VC 0.47947 #QU 0.847 #SUP 0.98 1717 6.600 7.239 111.033 3 U 9.501000E+06 0.000000E+00 a 0 4186 4184 4185 #QU 0.999 #SUP 1.00 1718 5.724 7.240 111.023 3 U 3.016000E+05 0.000000E+00 a 0 2969 4184 4185 #QU 0.590 #SUP 0.59 1720 8.656 7.249 111.021 3 U 3.041000E+05 0.000000E+00 a 0 631 4184 4185 #QU 0.901 #SUP 0.90 1721 0.867 7.239 111.029 3 U 4.744000E+05 0.000000E+00 a 0 3318 4184 4185 #QU 0.756 #SUP 0.76 1723 2.391 7.654 113.435 3 U 1.604000E+06 0.000000E+00 a 0 3488 4176 4177 #QU 0.958 #SUP 0.96 1724 2.023 7.654 113.342 3 U 3.807000E+05 0.000000E+00 a 0 3670 4176 4177 #QU 0.757 #SUP 0.76 1725 6.947 7.652 113.492 3 U 1.036000E+07 0.000000E+00 a 0 4178 4176 4177 #QU 0.987 #SUP 0.99 1726 4.595 6.929 113.505 3 U 3.055000E+05 0.000000E+00 a 0 3199 3705 3704 #QU 0.744 #SUP 0.74 1728 2.740 6.940 113.439 3 U 3.095000E+05 0.000000E+00 a 0 3707 3705 3704 #VC 0.47798 #QU 0.519 #SUP 0.79 3475 4189 4188 #VC 0.52202 #QU 0.566 #SUP 0.79 ; 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 . . 34699 1 2 . . H 1 HN . 'not observed' 11 ppm . . . 4.7 . . 34699 1 3 . . N 15 N . 'not observed' 35 ppm . . . 4.7 . . 34699 1 stop_ save_