data_34716 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34716 _Entry.Title ; Solution structure of thanatin-like derivative 7 in complex with K. pneumoniae LptA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-22 _Entry.Accession_date 2022-03-22 _Entry.Last_release_date 2023-05-30 _Entry.Original_release_date 2023-05-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Oi K. K. . . 34716 2 K. Moehle K. . . . 34716 3 O. Zerbe O. . . . 34716 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 34716 'STRUCTURE FROM CYANA 3.98.13' . 34716 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34716 spectral_peak_list 1 34716 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 552 34716 '15N chemical shifts' 143 34716 '1H chemical shifts' 1018 34716 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-05-30 . original BMRB . 34716 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7ZAX 'BMRB Entry Tracking System' 34716 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34716 _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. . . . 34716 1 2 E. Brabet E. . . . 34716 1 3 K. Oi K. K. . . 34716 1 4 N. Desjonqueres N. . . . 34716 1 5 K. Moehle K. . . . 34716 1 6 K. 'Le Poupon' K. . . . 34716 1 7 S. Hell S. . . . 34716 1 8 S. Gable S. . . . 34716 1 9 V. Rithie V. . . . 34716 1 10 S. Dillinger S. . . . 34716 1 11 P. Zbinden P. . . . 34716 1 12 A. Luther A. . . . 34716 1 13 C. Li C. . . . 34716 1 14 S. Stiegeler S. . . . 34716 1 15 C. D'Arco C. . . . 34716 1 16 H. Locher H. . . . 34716 1 17 T. Remus T. . . . 34716 1 18 S. DiMaio S. . . . 34716 1 19 P. Motta P. . . . 34716 1 20 A. Wach A. . . . 34716 1 21 F. Jung F. . . . 34716 1 22 G. Upert G. . . . 34716 1 23 D. Obrecht D. . . . 34716 1 24 M. Benghezal M. . . . 34716 1 25 O. Zerbe O. . . . 34716 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34716 _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 . . . . . . 34716 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34716 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 2 . 2 LE1 6 6 SG . 2 . 2 CYS 13 13 SG . . . . . . . . . . . . 34716 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34716 _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 ; GKTGDTDQPIHIESDQQSLD MQGNVVTFTGNVVVTQGTIK INADKVVVTRPGNEKGKEVI EGFGNPATFYQMQDNGKPVK GRASKMRYELQNDYVVLTGN AYLEQLDSNIKGDKITYLVK EQKMQAFSDKGRR ; _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 133 _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 14790.585 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 27 GLY . 34716 1 2 28 LYS . 34716 1 3 29 THR . 34716 1 4 30 GLY . 34716 1 5 31 ASP . 34716 1 6 32 THR . 34716 1 7 33 ASP . 34716 1 8 34 GLN . 34716 1 9 35 PRO . 34716 1 10 36 ILE . 34716 1 11 37 HIS . 34716 1 12 38 ILE . 34716 1 13 39 GLU . 34716 1 14 40 SER . 34716 1 15 41 ASP . 34716 1 16 42 GLN . 34716 1 17 43 GLN . 34716 1 18 44 SER . 34716 1 19 45 LEU . 34716 1 20 46 ASP . 34716 1 21 47 MET . 34716 1 22 48 GLN . 34716 1 23 49 GLY . 34716 1 24 50 ASN . 34716 1 25 51 VAL . 34716 1 26 52 VAL . 34716 1 27 53 THR . 34716 1 28 54 PHE . 34716 1 29 55 THR . 34716 1 30 56 GLY . 34716 1 31 57 ASN . 34716 1 32 58 VAL . 34716 1 33 59 VAL . 34716 1 34 60 VAL . 34716 1 35 61 THR . 34716 1 36 62 GLN . 34716 1 37 63 GLY . 34716 1 38 64 THR . 34716 1 39 65 ILE . 34716 1 40 66 LYS . 34716 1 41 67 ILE . 34716 1 42 68 ASN . 34716 1 43 69 ALA . 34716 1 44 70 ASP . 34716 1 45 71 LYS . 34716 1 46 72 VAL . 34716 1 47 73 VAL . 34716 1 48 74 VAL . 34716 1 49 75 THR . 34716 1 50 76 ARG . 34716 1 51 77 PRO . 34716 1 52 78 GLY . 34716 1 53 79 ASN . 34716 1 54 80 GLU . 34716 1 55 81 LYS . 34716 1 56 82 GLY . 34716 1 57 83 LYS . 34716 1 58 84 GLU . 34716 1 59 85 VAL . 34716 1 60 86 ILE . 34716 1 61 87 GLU . 34716 1 62 88 GLY . 34716 1 63 89 PHE . 34716 1 64 90 GLY . 34716 1 65 91 ASN . 34716 1 66 92 PRO . 34716 1 67 93 ALA . 34716 1 68 94 THR . 34716 1 69 95 PHE . 34716 1 70 96 TYR . 34716 1 71 97 GLN . 34716 1 72 98 MET . 34716 1 73 99 GLN . 34716 1 74 100 ASP . 34716 1 75 101 ASN . 34716 1 76 102 GLY . 34716 1 77 103 LYS . 34716 1 78 104 PRO . 34716 1 79 105 VAL . 34716 1 80 106 LYS . 34716 1 81 107 GLY . 34716 1 82 108 ARG . 34716 1 83 109 ALA . 34716 1 84 110 SER . 34716 1 85 111 LYS . 34716 1 86 112 MET . 34716 1 87 113 ARG . 34716 1 88 114 TYR . 34716 1 89 115 GLU . 34716 1 90 116 LEU . 34716 1 91 117 GLN . 34716 1 92 118 ASN . 34716 1 93 119 ASP . 34716 1 94 120 TYR . 34716 1 95 121 VAL . 34716 1 96 122 VAL . 34716 1 97 123 LEU . 34716 1 98 124 THR . 34716 1 99 125 GLY . 34716 1 100 126 ASN . 34716 1 101 127 ALA . 34716 1 102 128 TYR . 34716 1 103 129 LEU . 34716 1 104 130 GLU . 34716 1 105 131 GLN . 34716 1 106 132 LEU . 34716 1 107 133 ASP . 34716 1 108 134 SER . 34716 1 109 135 ASN . 34716 1 110 136 ILE . 34716 1 111 137 LYS . 34716 1 112 138 GLY . 34716 1 113 139 ASP . 34716 1 114 140 LYS . 34716 1 115 141 ILE . 34716 1 116 142 THR . 34716 1 117 143 TYR . 34716 1 118 144 LEU . 34716 1 119 145 VAL . 34716 1 120 146 LYS . 34716 1 121 147 GLU . 34716 1 122 148 GLN . 34716 1 123 149 LYS . 34716 1 124 150 MET . 34716 1 125 151 GLN . 34716 1 126 152 ALA . 34716 1 127 153 PHE . 34716 1 128 154 SER . 34716 1 129 155 ASP . 34716 1 130 156 LYS . 34716 1 131 157 GLY . 34716 1 132 158 ARG . 34716 1 133 159 ARG . 34716 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 . GLY 1 1 34716 1 . LYS 2 2 34716 1 . THR 3 3 34716 1 . GLY 4 4 34716 1 . ASP 5 5 34716 1 . THR 6 6 34716 1 . ASP 7 7 34716 1 . GLN 8 8 34716 1 . PRO 9 9 34716 1 . ILE 10 10 34716 1 . HIS 11 11 34716 1 . ILE 12 12 34716 1 . GLU 13 13 34716 1 . SER 14 14 34716 1 . ASP 15 15 34716 1 . GLN 16 16 34716 1 . GLN 17 17 34716 1 . SER 18 18 34716 1 . LEU 19 19 34716 1 . ASP 20 20 34716 1 . MET 21 21 34716 1 . GLN 22 22 34716 1 . GLY 23 23 34716 1 . ASN 24 24 34716 1 . VAL 25 25 34716 1 . VAL 26 26 34716 1 . THR 27 27 34716 1 . PHE 28 28 34716 1 . THR 29 29 34716 1 . GLY 30 30 34716 1 . ASN 31 31 34716 1 . VAL 32 32 34716 1 . VAL 33 33 34716 1 . VAL 34 34 34716 1 . THR 35 35 34716 1 . GLN 36 36 34716 1 . GLY 37 37 34716 1 . THR 38 38 34716 1 . ILE 39 39 34716 1 . LYS 40 40 34716 1 . ILE 41 41 34716 1 . ASN 42 42 34716 1 . ALA 43 43 34716 1 . ASP 44 44 34716 1 . LYS 45 45 34716 1 . VAL 46 46 34716 1 . VAL 47 47 34716 1 . VAL 48 48 34716 1 . THR 49 49 34716 1 . ARG 50 50 34716 1 . PRO 51 51 34716 1 . GLY 52 52 34716 1 . ASN 53 53 34716 1 . GLU 54 54 34716 1 . LYS 55 55 34716 1 . GLY 56 56 34716 1 . LYS 57 57 34716 1 . GLU 58 58 34716 1 . VAL 59 59 34716 1 . ILE 60 60 34716 1 . GLU 61 61 34716 1 . GLY 62 62 34716 1 . PHE 63 63 34716 1 . GLY 64 64 34716 1 . ASN 65 65 34716 1 . PRO 66 66 34716 1 . ALA 67 67 34716 1 . THR 68 68 34716 1 . PHE 69 69 34716 1 . TYR 70 70 34716 1 . GLN 71 71 34716 1 . MET 72 72 34716 1 . GLN 73 73 34716 1 . ASP 74 74 34716 1 . ASN 75 75 34716 1 . GLY 76 76 34716 1 . LYS 77 77 34716 1 . PRO 78 78 34716 1 . VAL 79 79 34716 1 . LYS 80 80 34716 1 . GLY 81 81 34716 1 . ARG 82 82 34716 1 . ALA 83 83 34716 1 . SER 84 84 34716 1 . LYS 85 85 34716 1 . MET 86 86 34716 1 . ARG 87 87 34716 1 . TYR 88 88 34716 1 . GLU 89 89 34716 1 . LEU 90 90 34716 1 . GLN 91 91 34716 1 . ASN 92 92 34716 1 . ASP 93 93 34716 1 . TYR 94 94 34716 1 . VAL 95 95 34716 1 . VAL 96 96 34716 1 . LEU 97 97 34716 1 . THR 98 98 34716 1 . GLY 99 99 34716 1 . ASN 100 100 34716 1 . ALA 101 101 34716 1 . TYR 102 102 34716 1 . LEU 103 103 34716 1 . GLU 104 104 34716 1 . GLN 105 105 34716 1 . LEU 106 106 34716 1 . ASP 107 107 34716 1 . SER 108 108 34716 1 . ASN 109 109 34716 1 . ILE 110 110 34716 1 . LYS 111 111 34716 1 . GLY 112 112 34716 1 . ASP 113 113 34716 1 . LYS 114 114 34716 1 . ILE 115 115 34716 1 . THR 116 116 34716 1 . TYR 117 117 34716 1 . LEU 118 118 34716 1 . VAL 119 119 34716 1 . LYS 120 120 34716 1 . GLU 121 121 34716 1 . GLN 122 122 34716 1 . LYS 123 123 34716 1 . MET 124 124 34716 1 . GLN 125 125 34716 1 . ALA 126 126 34716 1 . PHE 127 127 34716 1 . SER 128 128 34716 1 . ASP 129 129 34716 1 . LYS 130 130 34716 1 . GLY 131 131 34716 1 . ARG 132 132 34716 1 . ARG 133 133 34716 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34716 _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 'all disulfide bound' _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 . 34716 2 2 207 HYP . 34716 2 3 208 ILE . 34716 2 4 209 THR . 34716 2 5 210 TYR . 34716 2 6 211 LE1 . 34716 2 7 212 ASN . 34716 2 8 213 ARG . 34716 2 9 214 DAB . 34716 2 10 215 THR . 34716 2 11 216 4FO . 34716 2 12 217 LYS . 34716 2 13 218 CYS . 34716 2 14 219 DAB . 34716 2 15 220 ARG . 34716 2 16 221 TYR . 34716 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 34716 2 . HYP 2 2 34716 2 . ILE 3 3 34716 2 . THR 4 4 34716 2 . TYR 5 5 34716 2 . LE1 6 6 34716 2 . ASN 7 7 34716 2 . ARG 8 8 34716 2 . DAB 9 9 34716 2 . THR 10 10 34716 2 . 4FO 11 11 34716 2 . LYS 12 12 34716 2 . CYS 13 13 34716 2 . DAB 14 14 34716 2 . ARG 15 15 34716 2 . TYR 16 16 34716 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 34716 _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 . 573 organism . 'Klebsiella pneumoniae' 'Klebsiella pneumoniae' . . Bacteria . Klebsiella pneumoniae . . . . . . . . . . . . . 34716 1 2 2 $entity_2 . 29025 organism . 'Podisus maculiventris' 'Podisus maculiventris' . . Eukaryota Metazoa Podisus maculiventris . . . . . . . . . . . . . 34716 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 34716 _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 K-12' . . 83333 . . . . . . . . . . . . 34716 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34716 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 34716 _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 34716 4FO C(CN)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34716 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 34716 4FO NC(CCN)C(=O)O SMILES ACDLabs 12.01 34716 4FO NCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34716 4FO NCC[CH](N)C(O)=O SMILES CACTVS 3.385 34716 4FO OGNSCSPNOLGXSM-GSVOUGTGSA-N InChIKey InChI 1.03 34716 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 34716 4FO '(2R)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34716 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 . 34716 4FO CA CA CA CA . C . . R 0 . . . 1 N N . . . . . . . . . . -0.274 0.310 0.502 2 . 34716 4FO C C C C . C . . N 0 . . . 1 N N . . . . . . . . . . -1.597 -0.196 -0.012 3 . 34716 4FO O O O O . O . . N 0 . . . 1 N N . . . . . . . . . . -2.230 0.462 -0.803 4 . 34716 4FO CB CB CB CB . C . . N 0 . . . 1 N N . . . . . . . . . . 0.864 -0.375 -0.257 5 . 34716 4FO CG CG CG CG . C . . N 0 . . . 1 N N . . . . . . . . . . 2.205 0.045 0.348 6 . 34716 4FO NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . . . . . . . 3.298 -0.613 -0.381 7 . 34716 4FO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.072 -1.379 0.410 8 . 34716 4FO H H H H . H . . N 0 . . . 1 N N . . . . . . . . . . 0.657 2.136 0.694 9 . 34716 4FO H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . . . . . . . -0.271 1.996 -0.679 10 . 34716 4FO HA HA HA HA . H . . N 0 . . . 1 N N . . . . . . . . . . -0.188 0.087 1.566 11 . 34716 4FO HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.753 -1.456 -0.180 12 . 34716 4FO HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.830 -0.080 -1.306 13 . 34716 4FO HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.316 1.126 0.271 14 . 34716 4FO HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.239 -0.250 1.396 15 . 34716 4FO HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 N N . . . . . . . . . . 3.250 -0.407 -1.368 16 . 34716 4FO HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . . . . . . . 4.195 -0.352 -0.001 17 . 34716 4FO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -2.925 -1.662 0.052 18 . 34716 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 . 34716 4FO 2 . SING CG CB N N 2 . 34716 4FO 3 . SING N CA N N 3 . 34716 4FO 4 . SING CA CB N N 4 . 34716 4FO 5 . SING CA C N N 5 . 34716 4FO 6 . DOUB C O N N 6 . 34716 4FO 7 . SING C OXT N N 7 . 34716 4FO 8 . SING N H N N 8 . 34716 4FO 9 . SING N H1 N N 9 . 34716 4FO 10 . SING CA HA N N 10 . 34716 4FO 11 . SING CB HB2 N N 11 . 34716 4FO 12 . SING CB HB3 N N 12 . 34716 4FO 13 . SING CG HG3 N N 13 . 34716 4FO 14 . SING CG HG2 N N 14 . 34716 4FO 15 . SING NZ HZ3 N N 15 . 34716 4FO 16 . SING NZ HZ2 N N 16 . 34716 4FO 17 . SING OXT HXT N N 17 . 34716 4FO stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 34716 _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 34716 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34716 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 34716 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34716 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 34716 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 34716 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 34716 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 34716 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34716 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 . 34716 DAB CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 34716 DAB C C C C . C . . N 0 . . . 1 N N . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 34716 DAB O O O O . O . . N 0 . . . 1 N N . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 34716 DAB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 34716 DAB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 34716 DAB ND ND ND ND . N . . N 0 . . . 1 N N . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 34716 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 34716 DAB H H H 1HN . H . . N 0 . . . 1 N N . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 34716 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 34716 DAB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 34716 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 34716 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 34716 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 34716 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 34716 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 N N . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 34716 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 N N . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 34716 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 34716 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 . 34716 DAB 2 . SING N H N N 2 . 34716 DAB 3 . SING N H2 N N 3 . 34716 DAB 4 . SING CA C N N 4 . 34716 DAB 5 . SING CA CB N N 5 . 34716 DAB 6 . SING CA HA N N 6 . 34716 DAB 7 . DOUB C O N N 7 . 34716 DAB 8 . SING C OXT N N 8 . 34716 DAB 9 . SING CB CG N N 9 . 34716 DAB 10 . SING CB HB2 N N 10 . 34716 DAB 11 . SING CB HB3 N N 11 . 34716 DAB 12 . SING CG ND N N 12 . 34716 DAB 13 . SING CG HG2 N N 13 . 34716 DAB 14 . SING CG HG3 N N 14 . 34716 DAB 15 . SING ND HD1 N N 15 . 34716 DAB 16 . SING ND HD2 N N 16 . 34716 DAB 17 . SING OXT HXT N N 17 . 34716 DAB stop_ save_ save_chem_comp_EU0 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EU0 _Chem_comp.Entry_ID 34716 _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 34716 _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 34716 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34716 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 34716 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 34716 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 34716 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 34716 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 34716 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 34716 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 34716 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 . 34716 HYP CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 34716 HYP C C C C . C . . N 0 . . . 1 N N . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 34716 HYP O O O O . O . . N 0 . . . 1 N N . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 34716 HYP CB CB CB CB . C . . N 0 . . . 1 N N . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 34716 HYP CG CG CG CG . C . . R 0 . . . 1 N N . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 34716 HYP CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 34716 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 N N . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 34716 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 34716 HYP H H H H . H . . N 0 . . . 1 N Y . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 34716 HYP HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 34716 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 34716 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 34716 HYP HG HG HG HG . H . . N 0 . . . 1 N N . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 34716 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 N N . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 34716 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 N N . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 34716 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 N N . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 34716 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 34716 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 . 34716 HYP 2 . SING N CD N N 2 . 34716 HYP 3 . SING N H N N 3 . 34716 HYP 4 . SING CA C N N 4 . 34716 HYP 5 . SING CA CB N N 5 . 34716 HYP 6 . SING CA HA N N 6 . 34716 HYP 7 . DOUB C O N N 7 . 34716 HYP 8 . SING C OXT N N 8 . 34716 HYP 9 . SING CB CG N N 9 . 34716 HYP 10 . SING CB HB2 N N 10 . 34716 HYP 11 . SING CB HB3 N N 11 . 34716 HYP 12 . SING CG CD N N 12 . 34716 HYP 13 . SING CG OD1 N N 13 . 34716 HYP 14 . SING CG HG N N 14 . 34716 HYP 15 . SING CD HD22 N N 15 . 34716 HYP 16 . SING CD HD23 N N 16 . 34716 HYP 17 . SING OD1 HD1 N N 17 . 34716 HYP 18 . SING OXT HXT N N 18 . 34716 HYP stop_ save_ save_chem_comp_LE1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LE1 _Chem_comp.Entry_ID 34716 _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 34716 LE1 CC(C)(S)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34716 LE1 CC(C)(S)[CH](N)C(O)=O SMILES CACTVS 3.341 34716 LE1 CC(C)([C@@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34716 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 34716 LE1 O=C(O)C(N)C(S)(C)C SMILES ACDLabs 10.04 34716 LE1 VVNCNSJFMMFHPL-GSVOUGTGSA-N InChIKey InChI 1.03 34716 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 34716 LE1 3-sulfanyl-L-valine 'SYSTEMATIC NAME' ACDLabs 10.04 34716 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 . 34716 LE1 C C C C . C . . N 0 . . . 1 N N . . . . 11.736 . -6.156 . 9.121 . 1.707 -0.024 -0.170 2 . 34716 LE1 CA CA CA CA . C . . R 0 . . . 1 N N . . . . 10.865 . -4.964 . 8.835 . 0.326 -0.422 -0.620 3 . 34716 LE1 N N N N . N . . N 0 . . . 1 N N . . . . 9.630 . -5.346 . 8.129 . 0.145 -1.867 -0.424 4 . 34716 LE1 CB CB CB CB . C . . N 0 . . . 1 N N . . . . 10.581 . -4.166 . 10.121 . -0.717 0.338 0.201 5 . 34716 LE1 C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 11.873 . -3.591 . 10.657 . -0.546 -0.001 1.683 6 . 34716 LE1 C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 9.913 . -5.026 . 11.171 . -0.529 1.843 -0.003 7 . 34716 LE1 SG SG SG SG . S . . N 0 . . . 1 N N . . . . 9.476 . -2.825 . 9.724 . -2.381 -0.142 -0.340 8 . 34716 LE1 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 11.148 . -7.425 . 9.420 . 2.248 1.127 -0.602 9 . 34716 LE1 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 11.418 . -4.299 . 8.155 . 0.204 -0.181 -1.676 10 . 34716 LE1 HN HN HN HN . H . . N 0 . . . 1 N N . . . . 8.882 . -5.433 . 8.787 . 0.780 -2.393 -1.005 11 . 34716 LE1 HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 9.401 . -4.644 . 7.455 . 0.253 -2.116 0.548 12 . 34716 LE1 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 12.584 . -3.451 . 9.829 . 0.454 0.288 2.009 13 . 34716 LE1 H9A H9A H9A H9A . H . . N 0 . . . 1 N N . . . . 11.672 . -2.621 . 11.135 . -1.289 0.541 2.268 14 . 34716 LE1 H9B H9B H9B H9B . H . . N 0 . . . 1 N N . . . . 12.303 . -4.283 . 11.397 . -0.680 -1.072 1.829 15 . 34716 LE1 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 9.751 . -6.037 . 10.769 . -0.651 2.084 -1.059 16 . 34716 LE1 H8A H8A H8A H8A . H . . N 0 . . . 1 N N . . . . 10.557 . -5.084 . 12.061 . -1.272 2.385 0.582 17 . 34716 LE1 H8B H8B H8B H8B . H . . N 0 . . . 1 N N . . . . 8.945 . -4.582 . 11.447 . 0.470 2.131 0.322 18 . 34716 LE1 HSG HSG HSG HSG . H . . N 0 . . . 1 N N . . . . 9.207 . -2.151 . 10.802 . -3.181 0.592 0.454 19 . 34716 LE1 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 11.834 . -8.064 . 9.575 . 3.135 1.342 -0.282 20 . 34716 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 . 34716 LE1 2 . SING C OXT N N 2 . 34716 LE1 3 . SING CA C N N 3 . 34716 LE1 4 . SING CA CB N N 4 . 34716 LE1 5 . SING CA HA N N 5 . 34716 LE1 6 . SING N CA N N 6 . 34716 LE1 7 . SING N HN N N 7 . 34716 LE1 8 . SING N HNA N N 8 . 34716 LE1 9 . SING CB C9 N N 9 . 34716 LE1 10 . SING CB C8 N N 10 . 34716 LE1 11 . SING C9 H9 N N 11 . 34716 LE1 12 . SING C9 H9A N N 12 . 34716 LE1 13 . SING C9 H9B N N 13 . 34716 LE1 14 . SING C8 H8 N N 14 . 34716 LE1 15 . SING C8 H8A N N 15 . 34716 LE1 16 . SING C8 H8B N N 16 . 34716 LE1 17 . SING SG CB N N 17 . 34716 LE1 18 . SING SG HSG N N 18 . 34716 LE1 19 . SING OXT HXT N N 19 . 34716 LE1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34716 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 300 uM [U-13C; U-15N] Lipopolysaccharide export system protein LptA, 50 mM sodium phosphate, 150 mM NaCl, 500 uM Thanatin-like derivative 4, 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 . . . 34716 1 2 'sodium phosphate' none . . . . . . 50 . . mM . . . . 34716 1 3 NaCl none . . . . . . 150 . . mM . . . . 34716 1 4 'Thanatin-like derivative 4' none . . . . . . 500 . . uM . . . . 34716 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 34716 _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 34716 1 pH 7.0 0.1 pH 34716 1 pressure 1 0.01 atm 34716 1 temperature 298 0.2 K 34716 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34716 _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 'Gunthert, Mumenthaler and Wuthrich' . . 34716 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34716 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34716 _Software.ID 2 _Software.Type . _Software.Name MOE _Software.Version 2020.09 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Chemical Computing Group ULC, 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2022' . . 34716 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34716 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34716 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34716 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34716 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34716 _Software.ID 4 _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 . . 34716 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34716 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 34716 _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 34716 _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 34716 _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 . . . 34716 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 34716 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 34716 _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 . . . . . . . . . . . . . . . . . 34716 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 8 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34716 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34716 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 34716 _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 . . . . . 34716 1 H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . 34716 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.10132900 . . . . . 34716 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 34716 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34716 1 2 '2D 1H-13C HSQC aliphatic' . . . 34716 1 3 '2D 1H-13C HSQC aromatic' . . . 34716 1 4 '3D HNCO' . . . 34716 1 5 '3D HN(COCA)CB' . . . 34716 1 6 '3D HNCACB' . . . 34716 1 7 '3D 1H-13C NOESY aliphatic' . . . 34716 1 8 '3D 1H-13C NOESY aromatic' . . . 34716 1 9 '3D 1H-15N NOESY' . . . 34716 1 10 '3D HBHA(CO)NH' . . . 34716 1 11 '3D HCCH-TOCSY' . . . 34716 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 2 2 LYS HA H 1 4.404 0.020 . . . . . . A 28 LYS HA . 34716 1 2 . 1 . 1 2 2 LYS HB2 H 1 1.809 0.020 . . . . . . A 28 LYS HB2 . 34716 1 3 . 1 . 1 2 2 LYS HB3 H 1 1.748 0.020 . . . . . . A 28 LYS HB3 . 34716 1 4 . 1 . 1 2 2 LYS HG2 H 1 1.394 0.020 . . . . . . A 28 LYS HG2 . 34716 1 5 . 1 . 1 2 2 LYS HG3 H 1 1.643 0.020 . . . . . . A 28 LYS HG3 . 34716 1 6 . 1 . 1 2 2 LYS HE2 H 1 2.964 0.020 . . . . . . A 28 LYS HE2 . 34716 1 7 . 1 . 1 2 2 LYS HE3 H 1 2.964 0.020 . . . . . . A 28 LYS HE3 . 34716 1 8 . 1 . 1 2 2 LYS CA C 13 56.408 0.300 . . . . . . A 28 LYS CA . 34716 1 9 . 1 . 1 2 2 LYS CB C 13 32.898 0.300 . . . . . . A 28 LYS CB . 34716 1 10 . 1 . 1 2 2 LYS CG C 13 24.563 0.300 . . . . . . A 28 LYS CG . 34716 1 11 . 1 . 1 2 2 LYS CD C 13 28.785 0.300 . . . . . . A 28 LYS CD . 34716 1 12 . 1 . 1 2 2 LYS CE C 13 42.038 0.300 . . . . . . A 28 LYS CE . 34716 1 13 . 1 . 1 3 3 THR H H 1 8.381 0.020 . . . . . . A 29 THR H . 34716 1 14 . 1 . 1 3 3 THR HA H 1 4.375 0.020 . . . . . . A 29 THR HA . 34716 1 15 . 1 . 1 3 3 THR HB H 1 4.165 0.020 . . . . . . A 29 THR HB . 34716 1 16 . 1 . 1 3 3 THR HG21 H 1 1.191 0.020 . . . . . . A 29 THR HG21 . 34716 1 17 . 1 . 1 3 3 THR HG22 H 1 1.191 0.020 . . . . . . A 29 THR HG22 . 34716 1 18 . 1 . 1 3 3 THR HG23 H 1 1.191 0.020 . . . . . . A 29 THR HG23 . 34716 1 19 . 1 . 1 3 3 THR C C 13 174.884 0.300 . . . . . . A 29 THR C . 34716 1 20 . 1 . 1 3 3 THR CA C 13 61.738 0.300 . . . . . . A 29 THR CA . 34716 1 21 . 1 . 1 3 3 THR CB C 13 69.963 0.300 . . . . . . A 29 THR CB . 34716 1 22 . 1 . 1 3 3 THR CG2 C 13 21.692 0.300 . . . . . . A 29 THR CG2 . 34716 1 23 . 1 . 1 3 3 THR N N 15 116.879 0.300 . . . . . . A 29 THR N . 34716 1 24 . 1 . 1 4 4 GLY H H 1 8.989 0.020 . . . . . . A 30 GLY H . 34716 1 25 . 1 . 1 4 4 GLY HA2 H 1 4.249 0.020 . . . . . . A 30 GLY HA2 . 34716 1 26 . 1 . 1 4 4 GLY HA3 H 1 3.999 0.020 . . . . . . A 30 GLY HA3 . 34716 1 27 . 1 . 1 4 4 GLY C C 13 176.024 0.300 . . . . . . A 30 GLY C . 34716 1 28 . 1 . 1 4 4 GLY CA C 13 45.159 0.300 . . . . . . A 30 GLY CA . 34716 1 29 . 1 . 1 4 4 GLY N N 15 113.264 0.300 . . . . . . A 30 GLY N . 34716 1 30 . 1 . 1 5 5 ASP H H 1 8.998 0.020 . . . . . . A 31 ASP H . 34716 1 31 . 1 . 1 5 5 ASP HA H 1 4.454 0.020 . . . . . . A 31 ASP HA . 34716 1 32 . 1 . 1 5 5 ASP HB2 H 1 2.888 0.020 . . . . . . A 31 ASP HB2 . 34716 1 33 . 1 . 1 5 5 ASP HB3 H 1 2.452 0.020 . . . . . . A 31 ASP HB3 . 34716 1 34 . 1 . 1 5 5 ASP C C 13 178.041 0.300 . . . . . . A 31 ASP C . 34716 1 35 . 1 . 1 5 5 ASP CA C 13 58.776 0.300 . . . . . . A 31 ASP CA . 34716 1 36 . 1 . 1 5 5 ASP CB C 13 41.665 0.300 . . . . . . A 31 ASP CB . 34716 1 37 . 1 . 1 5 5 ASP N N 15 122.747 0.300 . . . . . . A 31 ASP N . 34716 1 38 . 1 . 1 6 6 THR H H 1 7.709 0.020 . . . . . . A 32 THR H . 34716 1 39 . 1 . 1 6 6 THR HA H 1 3.978 0.020 . . . . . . A 32 THR HA . 34716 1 40 . 1 . 1 6 6 THR HB H 1 4.548 0.020 . . . . . . A 32 THR HB . 34716 1 41 . 1 . 1 6 6 THR HG21 H 1 1.176 0.020 . . . . . . A 32 THR HG21 . 34716 1 42 . 1 . 1 6 6 THR HG22 H 1 1.176 0.020 . . . . . . A 32 THR HG22 . 34716 1 43 . 1 . 1 6 6 THR HG23 H 1 1.176 0.020 . . . . . . A 32 THR HG23 . 34716 1 44 . 1 . 1 6 6 THR C C 13 174.748 0.300 . . . . . . A 32 THR C . 34716 1 45 . 1 . 1 6 6 THR CA C 13 64.243 0.300 . . . . . . A 32 THR CA . 34716 1 46 . 1 . 1 6 6 THR CB C 13 67.905 0.300 . . . . . . A 32 THR CB . 34716 1 47 . 1 . 1 6 6 THR CG2 C 13 22.932 0.300 . . . . . . A 32 THR CG2 . 34716 1 48 . 1 . 1 6 6 THR N N 15 103.545 0.300 . . . . . . A 32 THR N . 34716 1 49 . 1 . 1 7 7 ASP H H 1 7.550 0.020 . . . . . . A 33 ASP H . 34716 1 50 . 1 . 1 7 7 ASP HA H 1 4.836 0.020 . . . . . . A 33 ASP HA . 34716 1 51 . 1 . 1 7 7 ASP HB2 H 1 2.844 0.020 . . . . . . A 33 ASP HB2 . 34716 1 52 . 1 . 1 7 7 ASP HB3 H 1 2.527 0.020 . . . . . . A 33 ASP HB3 . 34716 1 53 . 1 . 1 7 7 ASP C C 13 176.253 0.300 . . . . . . A 33 ASP C . 34716 1 54 . 1 . 1 7 7 ASP CA C 13 54.178 0.300 . . . . . . A 33 ASP CA . 34716 1 55 . 1 . 1 7 7 ASP CB C 13 42.465 0.300 . . . . . . A 33 ASP CB . 34716 1 56 . 1 . 1 7 7 ASP N N 15 118.710 0.300 . . . . . . A 33 ASP N . 34716 1 57 . 1 . 1 8 8 GLN H H 1 7.701 0.020 . . . . . . A 34 GLN H . 34716 1 58 . 1 . 1 8 8 GLN HA H 1 4.628 0.020 . . . . . . A 34 GLN HA . 34716 1 59 . 1 . 1 8 8 GLN HB2 H 1 2.282 0.020 . . . . . . A 34 GLN HB2 . 34716 1 60 . 1 . 1 8 8 GLN HB3 H 1 2.134 0.020 . . . . . . A 34 GLN HB3 . 34716 1 61 . 1 . 1 8 8 GLN HG2 H 1 2.748 0.020 . . . . . . A 34 GLN HG2 . 34716 1 62 . 1 . 1 8 8 GLN HG3 H 1 2.748 0.020 . . . . . . A 34 GLN HG3 . 34716 1 63 . 1 . 1 8 8 GLN HE21 H 1 7.135 0.020 . . . . . . A 34 GLN HE21 . 34716 1 64 . 1 . 1 8 8 GLN HE22 H 1 6.930 0.020 . . . . . . A 34 GLN HE22 . 34716 1 65 . 1 . 1 8 8 GLN C C 13 172.303 0.300 . . . . . . A 34 GLN C . 34716 1 66 . 1 . 1 8 8 GLN CA C 13 53.532 0.300 . . . . . . A 34 GLN CA . 34716 1 67 . 1 . 1 8 8 GLN CB C 13 27.680 0.300 . . . . . . A 34 GLN CB . 34716 1 68 . 1 . 1 8 8 GLN CG C 13 33.302 0.300 . . . . . . A 34 GLN CG . 34716 1 69 . 1 . 1 8 8 GLN N N 15 120.097 0.300 . . . . . . A 34 GLN N . 34716 1 70 . 1 . 1 8 8 GLN NE2 N 15 113.742 0.300 . . . . . . A 34 GLN NE2 . 34716 1 71 . 1 . 1 9 9 PRO HA H 1 4.408 0.020 . . . . . . A 35 PRO HA . 34716 1 72 . 1 . 1 9 9 PRO HB2 H 1 2.217 0.020 . . . . . . A 35 PRO HB2 . 34716 1 73 . 1 . 1 9 9 PRO HB3 H 1 1.849 0.020 . . . . . . A 35 PRO HB3 . 34716 1 74 . 1 . 1 9 9 PRO HG2 H 1 1.912 0.020 . . . . . . A 35 PRO HG2 . 34716 1 75 . 1 . 1 9 9 PRO HG3 H 1 2.065 0.020 . . . . . . A 35 PRO HG3 . 34716 1 76 . 1 . 1 9 9 PRO HD2 H 1 3.748 0.020 . . . . . . A 35 PRO HD2 . 34716 1 77 . 1 . 1 9 9 PRO HD3 H 1 3.748 0.020 . . . . . . A 35 PRO HD3 . 34716 1 78 . 1 . 1 9 9 PRO C C 13 175.416 0.300 . . . . . . A 35 PRO C . 34716 1 79 . 1 . 1 9 9 PRO CA C 13 62.330 0.300 . . . . . . A 35 PRO CA . 34716 1 80 . 1 . 1 9 9 PRO CB C 13 32.910 0.300 . . . . . . A 35 PRO CB . 34716 1 81 . 1 . 1 9 9 PRO CG C 13 27.708 0.300 . . . . . . A 35 PRO CG . 34716 1 82 . 1 . 1 9 9 PRO CD C 13 50.381 0.300 . . . . . . A 35 PRO CD . 34716 1 83 . 1 . 1 10 10 ILE H H 1 8.607 0.020 . . . . . . A 36 ILE H . 34716 1 84 . 1 . 1 10 10 ILE HA H 1 4.825 0.020 . . . . . . A 36 ILE HA . 34716 1 85 . 1 . 1 10 10 ILE HB H 1 1.697 0.020 . . . . . . A 36 ILE HB . 34716 1 86 . 1 . 1 10 10 ILE HG12 H 1 0.719 0.020 . . . . . . A 36 ILE HG12 . 34716 1 87 . 1 . 1 10 10 ILE HG13 H 1 1.843 0.020 . . . . . . A 36 ILE HG13 . 34716 1 88 . 1 . 1 10 10 ILE HG21 H 1 0.732 0.020 . . . . . . A 36 ILE HG21 . 34716 1 89 . 1 . 1 10 10 ILE HG22 H 1 0.732 0.020 . . . . . . A 36 ILE HG22 . 34716 1 90 . 1 . 1 10 10 ILE HG23 H 1 0.732 0.020 . . . . . . A 36 ILE HG23 . 34716 1 91 . 1 . 1 10 10 ILE HD11 H 1 0.655 0.020 . . . . . . A 36 ILE HD11 . 34716 1 92 . 1 . 1 10 10 ILE HD12 H 1 0.655 0.020 . . . . . . A 36 ILE HD12 . 34716 1 93 . 1 . 1 10 10 ILE HD13 H 1 0.655 0.020 . . . . . . A 36 ILE HD13 . 34716 1 94 . 1 . 1 10 10 ILE C C 13 174.773 0.300 . . . . . . A 36 ILE C . 34716 1 95 . 1 . 1 10 10 ILE CA C 13 60.296 0.300 . . . . . . A 36 ILE CA . 34716 1 96 . 1 . 1 10 10 ILE CB C 13 39.588 0.300 . . . . . . A 36 ILE CB . 34716 1 97 . 1 . 1 10 10 ILE CG1 C 13 28.616 0.300 . . . . . . A 36 ILE CG1 . 34716 1 98 . 1 . 1 10 10 ILE CG2 C 13 17.275 0.300 . . . . . . A 36 ILE CG2 . 34716 1 99 . 1 . 1 10 10 ILE CD1 C 13 14.470 0.300 . . . . . . A 36 ILE CD1 . 34716 1 100 . 1 . 1 10 10 ILE N N 15 120.838 0.300 . . . . . . A 36 ILE N . 34716 1 101 . 1 . 1 11 11 HIS H H 1 9.289 0.020 . . . . . . A 37 HIS H . 34716 1 102 . 1 . 1 11 11 HIS HA H 1 5.467 0.020 . . . . . . A 37 HIS HA . 34716 1 103 . 1 . 1 11 11 HIS HB2 H 1 3.051 0.020 . . . . . . A 37 HIS HB2 . 34716 1 104 . 1 . 1 11 11 HIS HB3 H 1 2.823 0.020 . . . . . . A 37 HIS HB3 . 34716 1 105 . 1 . 1 11 11 HIS HD2 H 1 6.892 0.020 . . . . . . A 37 HIS HD2 . 34716 1 106 . 1 . 1 11 11 HIS HE1 H 1 7.697 0.020 . . . . . . A 37 HIS HE1 . 34716 1 107 . 1 . 1 11 11 HIS C C 13 174.288 0.300 . . . . . . A 37 HIS C . 34716 1 108 . 1 . 1 11 11 HIS CA C 13 55.060 0.300 . . . . . . A 37 HIS CA . 34716 1 109 . 1 . 1 11 11 HIS CB C 13 33.989 0.300 . . . . . . A 37 HIS CB . 34716 1 110 . 1 . 1 11 11 HIS CD2 C 13 129.628 0.300 . . . . . . A 37 HIS CD2 . 34716 1 111 . 1 . 1 11 11 HIS CE1 C 13 138.084 0.300 . . . . . . A 37 HIS CE1 . 34716 1 112 . 1 . 1 11 11 HIS N N 15 130.419 0.300 . . . . . . A 37 HIS N . 34716 1 113 . 1 . 1 12 12 ILE H H 1 8.655 0.020 . . . . . . A 38 ILE H . 34716 1 114 . 1 . 1 12 12 ILE HA H 1 4.842 0.020 . . . . . . A 38 ILE HA . 34716 1 115 . 1 . 1 12 12 ILE HB H 1 1.117 0.020 . . . . . . A 38 ILE HB . 34716 1 116 . 1 . 1 12 12 ILE HG12 H 1 0.694 0.020 . . . . . . A 38 ILE HG12 . 34716 1 117 . 1 . 1 12 12 ILE HG13 H 1 1.475 0.020 . . . . . . A 38 ILE HG13 . 34716 1 118 . 1 . 1 12 12 ILE HG21 H 1 -0.359 0.020 . . . . . . A 38 ILE HG21 . 34716 1 119 . 1 . 1 12 12 ILE HG22 H 1 -0.359 0.020 . . . . . . A 38 ILE HG22 . 34716 1 120 . 1 . 1 12 12 ILE HG23 H 1 -0.359 0.020 . . . . . . A 38 ILE HG23 . 34716 1 121 . 1 . 1 12 12 ILE HD11 H 1 0.408 0.020 . . . . . . A 38 ILE HD11 . 34716 1 122 . 1 . 1 12 12 ILE HD12 H 1 0.408 0.020 . . . . . . A 38 ILE HD12 . 34716 1 123 . 1 . 1 12 12 ILE HD13 H 1 0.408 0.020 . . . . . . A 38 ILE HD13 . 34716 1 124 . 1 . 1 12 12 ILE C C 13 173.141 0.300 . . . . . . A 38 ILE C . 34716 1 125 . 1 . 1 12 12 ILE CA C 13 60.398 0.300 . . . . . . A 38 ILE CA . 34716 1 126 . 1 . 1 12 12 ILE CB C 13 40.704 0.300 . . . . . . A 38 ILE CB . 34716 1 127 . 1 . 1 12 12 ILE CG1 C 13 28.536 0.300 . . . . . . A 38 ILE CG1 . 34716 1 128 . 1 . 1 12 12 ILE CG2 C 13 15.525 0.300 . . . . . . A 38 ILE CG2 . 34716 1 129 . 1 . 1 12 12 ILE CD1 C 13 14.161 0.300 . . . . . . A 38 ILE CD1 . 34716 1 130 . 1 . 1 12 12 ILE N N 15 125.998 0.300 . . . . . . A 38 ILE N . 34716 1 131 . 1 . 1 13 13 GLU H H 1 8.710 0.020 . . . . . . A 39 GLU H . 34716 1 132 . 1 . 1 13 13 GLU HA H 1 5.212 0.020 . . . . . . A 39 GLU HA . 34716 1 133 . 1 . 1 13 13 GLU HB2 H 1 1.930 0.020 . . . . . . A 39 GLU HB2 . 34716 1 134 . 1 . 1 13 13 GLU HB3 H 1 1.755 0.020 . . . . . . A 39 GLU HB3 . 34716 1 135 . 1 . 1 13 13 GLU HG2 H 1 2.013 0.020 . . . . . . A 39 GLU HG2 . 34716 1 136 . 1 . 1 13 13 GLU HG3 H 1 2.136 0.020 . . . . . . A 39 GLU HG3 . 34716 1 137 . 1 . 1 13 13 GLU C C 13 174.549 0.300 . . . . . . A 39 GLU C . 34716 1 138 . 1 . 1 13 13 GLU CA C 13 54.097 0.300 . . . . . . A 39 GLU CA . 34716 1 139 . 1 . 1 13 13 GLU CB C 13 33.747 0.300 . . . . . . A 39 GLU CB . 34716 1 140 . 1 . 1 13 13 GLU CG C 13 36.734 0.300 . . . . . . A 39 GLU CG . 34716 1 141 . 1 . 1 13 13 GLU N N 15 127.709 0.300 . . . . . . A 39 GLU N . 34716 1 142 . 1 . 1 14 14 SER H H 1 7.807 0.020 . . . . . . A 40 SER H . 34716 1 143 . 1 . 1 14 14 SER HA H 1 4.779 0.020 . . . . . . A 40 SER HA . 34716 1 144 . 1 . 1 14 14 SER HB2 H 1 4.160 0.020 . . . . . . A 40 SER HB2 . 34716 1 145 . 1 . 1 14 14 SER HB3 H 1 3.823 0.020 . . . . . . A 40 SER HB3 . 34716 1 146 . 1 . 1 14 14 SER HG H 1 4.987 0.020 . . . . . . A 40 SER HG . 34716 1 147 . 1 . 1 14 14 SER C C 13 172.738 0.300 . . . . . . A 40 SER C . 34716 1 148 . 1 . 1 14 14 SER CA C 13 57.827 0.300 . . . . . . A 40 SER CA . 34716 1 149 . 1 . 1 14 14 SER CB C 13 67.557 0.300 . . . . . . A 40 SER CB . 34716 1 150 . 1 . 1 14 14 SER N N 15 114.572 0.300 . . . . . . A 40 SER N . 34716 1 151 . 1 . 1 15 15 ASP H H 1 8.728 0.020 . . . . . . A 41 ASP H . 34716 1 152 . 1 . 1 15 15 ASP HA H 1 4.721 0.020 . . . . . . A 41 ASP HA . 34716 1 153 . 1 . 1 15 15 ASP HB2 H 1 3.074 0.020 . . . . . . A 41 ASP HB2 . 34716 1 154 . 1 . 1 15 15 ASP HB3 H 1 2.861 0.020 . . . . . . A 41 ASP HB3 . 34716 1 155 . 1 . 1 15 15 ASP C C 13 176.200 0.300 . . . . . . A 41 ASP C . 34716 1 156 . 1 . 1 15 15 ASP CA C 13 57.734 0.300 . . . . . . A 41 ASP CA . 34716 1 157 . 1 . 1 15 15 ASP CB C 13 41.186 0.300 . . . . . . A 41 ASP CB . 34716 1 158 . 1 . 1 15 15 ASP N N 15 121.983 0.300 . . . . . . A 41 ASP N . 34716 1 159 . 1 . 1 16 16 GLN H H 1 8.490 0.020 . . . . . . A 42 GLN H . 34716 1 160 . 1 . 1 16 16 GLN HA H 1 4.794 0.020 . . . . . . A 42 GLN HA . 34716 1 161 . 1 . 1 16 16 GLN HB2 H 1 2.030 0.020 . . . . . . A 42 GLN HB2 . 34716 1 162 . 1 . 1 16 16 GLN HB3 H 1 2.030 0.020 . . . . . . A 42 GLN HB3 . 34716 1 163 . 1 . 1 16 16 GLN HG2 H 1 2.279 0.020 . . . . . . A 42 GLN HG2 . 34716 1 164 . 1 . 1 16 16 GLN HG3 H 1 2.279 0.020 . . . . . . A 42 GLN HG3 . 34716 1 165 . 1 . 1 16 16 GLN HE21 H 1 7.442 0.020 . . . . . . A 42 GLN HE21 . 34716 1 166 . 1 . 1 16 16 GLN HE22 H 1 6.845 0.020 . . . . . . A 42 GLN HE22 . 34716 1 167 . 1 . 1 16 16 GLN C C 13 175.983 0.300 . . . . . . A 42 GLN C . 34716 1 168 . 1 . 1 16 16 GLN CA C 13 54.645 0.300 . . . . . . A 42 GLN CA . 34716 1 169 . 1 . 1 16 16 GLN CB C 13 32.284 0.300 . . . . . . A 42 GLN CB . 34716 1 170 . 1 . 1 16 16 GLN CG C 13 33.388 0.300 . . . . . . A 42 GLN CG . 34716 1 171 . 1 . 1 16 16 GLN N N 15 114.999 0.300 . . . . . . A 42 GLN N . 34716 1 172 . 1 . 1 16 16 GLN NE2 N 15 111.574 0.300 . . . . . . A 42 GLN NE2 . 34716 1 173 . 1 . 1 17 17 GLN H H 1 8.710 0.020 . . . . . . A 43 GLN H . 34716 1 174 . 1 . 1 17 17 GLN HA H 1 5.237 0.020 . . . . . . A 43 GLN HA . 34716 1 175 . 1 . 1 17 17 GLN HB2 H 1 2.067 0.020 . . . . . . A 43 GLN HB2 . 34716 1 176 . 1 . 1 17 17 GLN HB3 H 1 1.464 0.020 . . . . . . A 43 GLN HB3 . 34716 1 177 . 1 . 1 17 17 GLN HG2 H 1 2.059 0.020 . . . . . . A 43 GLN HG2 . 34716 1 178 . 1 . 1 17 17 GLN HG3 H 1 2.059 0.020 . . . . . . A 43 GLN HG3 . 34716 1 179 . 1 . 1 17 17 GLN HE21 H 1 7.211 0.020 . . . . . . A 43 GLN HE21 . 34716 1 180 . 1 . 1 17 17 GLN HE22 H 1 6.679 0.020 . . . . . . A 43 GLN HE22 . 34716 1 181 . 1 . 1 17 17 GLN C C 13 173.576 0.300 . . . . . . A 43 GLN C . 34716 1 182 . 1 . 1 17 17 GLN CA C 13 54.945 0.300 . . . . . . A 43 GLN CA . 34716 1 183 . 1 . 1 17 17 GLN CB C 13 31.387 0.300 . . . . . . A 43 GLN CB . 34716 1 184 . 1 . 1 17 17 GLN CG C 13 32.803 0.300 . . . . . . A 43 GLN CG . 34716 1 185 . 1 . 1 17 17 GLN N N 15 122.676 0.300 . . . . . . A 43 GLN N . 34716 1 186 . 1 . 1 17 17 GLN NE2 N 15 111.325 0.300 . . . . . . A 43 GLN NE2 . 34716 1 187 . 1 . 1 18 18 SER H H 1 8.458 0.020 . . . . . . A 44 SER H . 34716 1 188 . 1 . 1 18 18 SER HA H 1 4.559 0.020 . . . . . . A 44 SER HA . 34716 1 189 . 1 . 1 18 18 SER HB2 H 1 3.598 0.020 . . . . . . A 44 SER HB2 . 34716 1 190 . 1 . 1 18 18 SER HB3 H 1 3.598 0.020 . . . . . . A 44 SER HB3 . 34716 1 191 . 1 . 1 18 18 SER C C 13 172.422 0.300 . . . . . . A 44 SER C . 34716 1 192 . 1 . 1 18 18 SER CA C 13 57.174 0.300 . . . . . . A 44 SER CA . 34716 1 193 . 1 . 1 18 18 SER CB C 13 64.555 0.300 . . . . . . A 44 SER CB . 34716 1 194 . 1 . 1 18 18 SER N N 15 115.561 0.300 . . . . . . A 44 SER N . 34716 1 195 . 1 . 1 19 19 LEU H H 1 8.763 0.020 . . . . . . A 45 LEU H . 34716 1 196 . 1 . 1 19 19 LEU HA H 1 4.660 0.020 . . . . . . A 45 LEU HA . 34716 1 197 . 1 . 1 19 19 LEU HB2 H 1 1.708 0.020 . . . . . . A 45 LEU HB2 . 34716 1 198 . 1 . 1 19 19 LEU HB3 H 1 1.447 0.020 . . . . . . A 45 LEU HB3 . 34716 1 199 . 1 . 1 19 19 LEU HG H 1 1.500 0.020 . . . . . . A 45 LEU HG . 34716 1 200 . 1 . 1 19 19 LEU HD11 H 1 0.895 0.020 . . . . . . A 45 LEU HD11 . 34716 1 201 . 1 . 1 19 19 LEU HD12 H 1 0.895 0.020 . . . . . . A 45 LEU HD12 . 34716 1 202 . 1 . 1 19 19 LEU HD13 H 1 0.895 0.020 . . . . . . A 45 LEU HD13 . 34716 1 203 . 1 . 1 19 19 LEU HD21 H 1 0.927 0.020 . . . . . . A 45 LEU HD21 . 34716 1 204 . 1 . 1 19 19 LEU HD22 H 1 0.927 0.020 . . . . . . A 45 LEU HD22 . 34716 1 205 . 1 . 1 19 19 LEU HD23 H 1 0.927 0.020 . . . . . . A 45 LEU HD23 . 34716 1 206 . 1 . 1 19 19 LEU C C 13 175.697 0.300 . . . . . . A 45 LEU C . 34716 1 207 . 1 . 1 19 19 LEU CA C 13 54.657 0.300 . . . . . . A 45 LEU CA . 34716 1 208 . 1 . 1 19 19 LEU CB C 13 44.155 0.300 . . . . . . A 45 LEU CB . 34716 1 209 . 1 . 1 19 19 LEU CG C 13 28.268 0.300 . . . . . . A 45 LEU CG . 34716 1 210 . 1 . 1 19 19 LEU CD1 C 13 24.160 0.300 . . . . . . A 45 LEU CD1 . 34716 1 211 . 1 . 1 19 19 LEU CD2 C 13 25.542 0.300 . . . . . . A 45 LEU CD2 . 34716 1 212 . 1 . 1 19 19 LEU N N 15 128.388 0.300 . . . . . . A 45 LEU N . 34716 1 213 . 1 . 1 20 20 ASP H H 1 8.503 0.020 . . . . . . A 46 ASP H . 34716 1 214 . 1 . 1 20 20 ASP HA H 1 4.784 0.020 . . . . . . A 46 ASP HA . 34716 1 215 . 1 . 1 20 20 ASP HB2 H 1 2.829 0.020 . . . . . . A 46 ASP HB2 . 34716 1 216 . 1 . 1 20 20 ASP HB3 H 1 2.632 0.020 . . . . . . A 46 ASP HB3 . 34716 1 217 . 1 . 1 20 20 ASP C C 13 176.788 0.300 . . . . . . A 46 ASP C . 34716 1 218 . 1 . 1 20 20 ASP CA C 13 52.747 0.300 . . . . . . A 46 ASP CA . 34716 1 219 . 1 . 1 20 20 ASP CB C 13 41.613 0.300 . . . . . . A 46 ASP CB . 34716 1 220 . 1 . 1 20 20 ASP N N 15 124.496 0.300 . . . . . . A 46 ASP N . 34716 1 221 . 1 . 1 21 21 MET H H 1 8.848 0.020 . . . . . . A 47 MET H . 34716 1 222 . 1 . 1 21 21 MET HA H 1 4.251 0.020 . . . . . . A 47 MET HA . 34716 1 223 . 1 . 1 21 21 MET HB2 H 1 2.153 0.020 . . . . . . A 47 MET HB2 . 34716 1 224 . 1 . 1 21 21 MET HB3 H 1 2.068 0.020 . . . . . . A 47 MET HB3 . 34716 1 225 . 1 . 1 21 21 MET HG2 H 1 2.677 0.020 . . . . . . A 47 MET HG2 . 34716 1 226 . 1 . 1 21 21 MET HG3 H 1 2.550 0.020 . . . . . . A 47 MET HG3 . 34716 1 227 . 1 . 1 21 21 MET HE1 H 1 2.095 0.020 . . . . . . A 47 MET HE1 . 34716 1 228 . 1 . 1 21 21 MET HE2 H 1 2.095 0.020 . . . . . . A 47 MET HE2 . 34716 1 229 . 1 . 1 21 21 MET HE3 H 1 2.095 0.020 . . . . . . A 47 MET HE3 . 34716 1 230 . 1 . 1 21 21 MET C C 13 177.839 0.300 . . . . . . A 47 MET C . 34716 1 231 . 1 . 1 21 21 MET CA C 13 57.363 0.300 . . . . . . A 47 MET CA . 34716 1 232 . 1 . 1 21 21 MET CB C 13 31.689 0.300 . . . . . . A 47 MET CB . 34716 1 233 . 1 . 1 21 21 MET CG C 13 32.208 0.300 . . . . . . A 47 MET CG . 34716 1 234 . 1 . 1 21 21 MET CE C 13 16.773 0.300 . . . . . . A 47 MET CE . 34716 1 235 . 1 . 1 21 21 MET N N 15 122.383 0.300 . . . . . . A 47 MET N . 34716 1 236 . 1 . 1 22 22 GLN H H 1 8.435 0.020 . . . . . . A 48 GLN H . 34716 1 237 . 1 . 1 22 22 GLN HA H 1 4.185 0.020 . . . . . . A 48 GLN HA . 34716 1 238 . 1 . 1 22 22 GLN HB2 H 1 2.146 0.020 . . . . . . A 48 GLN HB2 . 34716 1 239 . 1 . 1 22 22 GLN HB3 H 1 2.146 0.020 . . . . . . A 48 GLN HB3 . 34716 1 240 . 1 . 1 22 22 GLN HG2 H 1 2.377 0.020 . . . . . . A 48 GLN HG2 . 34716 1 241 . 1 . 1 22 22 GLN HG3 H 1 2.377 0.020 . . . . . . A 48 GLN HG3 . 34716 1 242 . 1 . 1 22 22 GLN HE21 H 1 7.136 0.020 . . . . . . A 48 GLN HE21 . 34716 1 243 . 1 . 1 22 22 GLN HE22 H 1 6.930 0.020 . . . . . . A 48 GLN HE22 . 34716 1 244 . 1 . 1 22 22 GLN C C 13 176.967 0.300 . . . . . . A 48 GLN C . 34716 1 245 . 1 . 1 22 22 GLN CA C 13 57.389 0.300 . . . . . . A 48 GLN CA . 34716 1 246 . 1 . 1 22 22 GLN CB C 13 28.137 0.300 . . . . . . A 48 GLN CB . 34716 1 247 . 1 . 1 22 22 GLN CG C 13 34.258 0.300 . . . . . . A 48 GLN CG . 34716 1 248 . 1 . 1 22 22 GLN N N 15 118.095 0.300 . . . . . . A 48 GLN N . 34716 1 249 . 1 . 1 22 22 GLN NE2 N 15 113.764 0.300 . . . . . . A 48 GLN NE2 . 34716 1 250 . 1 . 1 23 23 GLY H H 1 8.057 0.020 . . . . . . A 49 GLY H . 34716 1 251 . 1 . 1 23 23 GLY HA2 H 1 3.901 0.020 . . . . . . A 49 GLY HA2 . 34716 1 252 . 1 . 1 23 23 GLY HA3 H 1 3.816 0.020 . . . . . . A 49 GLY HA3 . 34716 1 253 . 1 . 1 23 23 GLY C C 13 174.003 0.300 . . . . . . A 49 GLY C . 34716 1 254 . 1 . 1 23 23 GLY CA C 13 45.227 0.300 . . . . . . A 49 GLY CA . 34716 1 255 . 1 . 1 23 23 GLY N N 15 106.698 0.300 . . . . . . A 49 GLY N . 34716 1 256 . 1 . 1 24 24 ASN H H 1 8.115 0.020 . . . . . . A 50 ASN H . 34716 1 257 . 1 . 1 24 24 ASN HA H 1 4.607 0.020 . . . . . . A 50 ASN HA . 34716 1 258 . 1 . 1 24 24 ASN HB2 H 1 3.152 0.020 . . . . . . A 50 ASN HB2 . 34716 1 259 . 1 . 1 24 24 ASN HB3 H 1 2.776 0.020 . . . . . . A 50 ASN HB3 . 34716 1 260 . 1 . 1 24 24 ASN HD21 H 1 7.510 0.020 . . . . . . A 50 ASN HD21 . 34716 1 261 . 1 . 1 24 24 ASN HD22 H 1 6.656 0.020 . . . . . . A 50 ASN HD22 . 34716 1 262 . 1 . 1 24 24 ASN C C 13 174.333 0.300 . . . . . . A 50 ASN C . 34716 1 263 . 1 . 1 24 24 ASN CA C 13 54.376 0.300 . . . . . . A 50 ASN CA . 34716 1 264 . 1 . 1 24 24 ASN CB C 13 38.196 0.300 . . . . . . A 50 ASN CB . 34716 1 265 . 1 . 1 24 24 ASN N N 15 118.032 0.300 . . . . . . A 50 ASN N . 34716 1 266 . 1 . 1 24 24 ASN ND2 N 15 111.718 0.300 . . . . . . A 50 ASN ND2 . 34716 1 267 . 1 . 1 25 25 VAL H H 1 7.871 0.020 . . . . . . A 51 VAL H . 34716 1 268 . 1 . 1 25 25 VAL HA H 1 4.761 0.020 . . . . . . A 51 VAL HA . 34716 1 269 . 1 . 1 25 25 VAL HB H 1 1.812 0.020 . . . . . . A 51 VAL HB . 34716 1 270 . 1 . 1 25 25 VAL HG11 H 1 0.758 0.020 . . . . . . A 51 VAL HG11 . 34716 1 271 . 1 . 1 25 25 VAL HG12 H 1 0.758 0.020 . . . . . . A 51 VAL HG12 . 34716 1 272 . 1 . 1 25 25 VAL HG13 H 1 0.758 0.020 . . . . . . A 51 VAL HG13 . 34716 1 273 . 1 . 1 25 25 VAL HG21 H 1 0.875 0.020 . . . . . . A 51 VAL HG21 . 34716 1 274 . 1 . 1 25 25 VAL HG22 H 1 0.875 0.020 . . . . . . A 51 VAL HG22 . 34716 1 275 . 1 . 1 25 25 VAL HG23 H 1 0.875 0.020 . . . . . . A 51 VAL HG23 . 34716 1 276 . 1 . 1 25 25 VAL C C 13 175.197 0.300 . . . . . . A 51 VAL C . 34716 1 277 . 1 . 1 25 25 VAL CA C 13 61.581 0.300 . . . . . . A 51 VAL CA . 34716 1 278 . 1 . 1 25 25 VAL CB C 13 34.853 0.300 . . . . . . A 51 VAL CB . 34716 1 279 . 1 . 1 25 25 VAL CG1 C 13 21.134 0.300 . . . . . . A 51 VAL CG1 . 34716 1 280 . 1 . 1 25 25 VAL CG2 C 13 21.436 0.300 . . . . . . A 51 VAL CG2 . 34716 1 281 . 1 . 1 25 25 VAL N N 15 121.036 0.300 . . . . . . A 51 VAL N . 34716 1 282 . 1 . 1 26 26 VAL H H 1 8.380 0.020 . . . . . . A 52 VAL H . 34716 1 283 . 1 . 1 26 26 VAL HA H 1 4.645 0.020 . . . . . . A 52 VAL HA . 34716 1 284 . 1 . 1 26 26 VAL HB H 1 1.347 0.020 . . . . . . A 52 VAL HB . 34716 1 285 . 1 . 1 26 26 VAL HG11 H 1 -0.055 0.020 . . . . . . A 52 VAL HG11 . 34716 1 286 . 1 . 1 26 26 VAL HG12 H 1 -0.055 0.020 . . . . . . A 52 VAL HG12 . 34716 1 287 . 1 . 1 26 26 VAL HG13 H 1 -0.055 0.020 . . . . . . A 52 VAL HG13 . 34716 1 288 . 1 . 1 26 26 VAL HG21 H 1 0.154 0.020 . . . . . . A 52 VAL HG21 . 34716 1 289 . 1 . 1 26 26 VAL HG22 H 1 0.154 0.020 . . . . . . A 52 VAL HG22 . 34716 1 290 . 1 . 1 26 26 VAL HG23 H 1 0.154 0.020 . . . . . . A 52 VAL HG23 . 34716 1 291 . 1 . 1 26 26 VAL C C 13 172.467 0.300 . . . . . . A 52 VAL C . 34716 1 292 . 1 . 1 26 26 VAL CA C 13 59.817 0.300 . . . . . . A 52 VAL CA . 34716 1 293 . 1 . 1 26 26 VAL CB C 13 33.847 0.300 . . . . . . A 52 VAL CB . 34716 1 294 . 1 . 1 26 26 VAL CG1 C 13 21.130 0.300 . . . . . . A 52 VAL CG1 . 34716 1 295 . 1 . 1 26 26 VAL CG2 C 13 21.000 0.300 . . . . . . A 52 VAL CG2 . 34716 1 296 . 1 . 1 26 26 VAL N N 15 127.157 0.300 . . . . . . A 52 VAL N . 34716 1 297 . 1 . 1 27 27 THR H H 1 8.166 0.020 . . . . . . A 53 THR H . 34716 1 298 . 1 . 1 27 27 THR HA H 1 4.798 0.020 . . . . . . A 53 THR HA . 34716 1 299 . 1 . 1 27 27 THR HB H 1 3.719 0.020 . . . . . . A 53 THR HB . 34716 1 300 . 1 . 1 27 27 THR HG21 H 1 1.008 0.020 . . . . . . A 53 THR HG21 . 34716 1 301 . 1 . 1 27 27 THR HG22 H 1 1.008 0.020 . . . . . . A 53 THR HG22 . 34716 1 302 . 1 . 1 27 27 THR HG23 H 1 1.008 0.020 . . . . . . A 53 THR HG23 . 34716 1 303 . 1 . 1 27 27 THR C C 13 173.133 0.300 . . . . . . A 53 THR C . 34716 1 304 . 1 . 1 27 27 THR CA C 13 61.543 0.300 . . . . . . A 53 THR CA . 34716 1 305 . 1 . 1 27 27 THR CB C 13 69.957 0.300 . . . . . . A 53 THR CB . 34716 1 306 . 1 . 1 27 27 THR CG2 C 13 21.169 0.300 . . . . . . A 53 THR CG2 . 34716 1 307 . 1 . 1 27 27 THR N N 15 121.465 0.300 . . . . . . A 53 THR N . 34716 1 308 . 1 . 1 28 28 PHE H H 1 10.054 0.020 . . . . . . A 54 PHE H . 34716 1 309 . 1 . 1 28 28 PHE HA H 1 5.080 0.020 . . . . . . A 54 PHE HA . 34716 1 310 . 1 . 1 28 28 PHE HB2 H 1 3.156 0.020 . . . . . . A 54 PHE HB2 . 34716 1 311 . 1 . 1 28 28 PHE HB3 H 1 2.799 0.020 . . . . . . A 54 PHE HB3 . 34716 1 312 . 1 . 1 28 28 PHE HD1 H 1 7.083 0.020 . . . . . . A 54 PHE HD1 . 34716 1 313 . 1 . 1 28 28 PHE HD2 H 1 7.083 0.020 . . . . . . A 54 PHE HD2 . 34716 1 314 . 1 . 1 28 28 PHE HE1 H 1 6.608 0.020 . . . . . . A 54 PHE HE1 . 34716 1 315 . 1 . 1 28 28 PHE HE2 H 1 6.608 0.020 . . . . . . A 54 PHE HE2 . 34716 1 316 . 1 . 1 28 28 PHE HZ H 1 6.091 0.020 . . . . . . A 54 PHE HZ . 34716 1 317 . 1 . 1 28 28 PHE C C 13 175.210 0.300 . . . . . . A 54 PHE C . 34716 1 318 . 1 . 1 28 28 PHE CA C 13 56.420 0.300 . . . . . . A 54 PHE CA . 34716 1 319 . 1 . 1 28 28 PHE CB C 13 41.325 0.300 . . . . . . A 54 PHE CB . 34716 1 320 . 1 . 1 28 28 PHE CD1 C 13 131.747 0.300 . . . . . . A 54 PHE CD1 . 34716 1 321 . 1 . 1 28 28 PHE CD2 C 13 131.747 0.300 . . . . . . A 54 PHE CD2 . 34716 1 322 . 1 . 1 28 28 PHE CE1 C 13 131.173 0.300 . . . . . . A 54 PHE CE1 . 34716 1 323 . 1 . 1 28 28 PHE CE2 C 13 131.173 0.300 . . . . . . A 54 PHE CE2 . 34716 1 324 . 1 . 1 28 28 PHE CZ C 13 128.877 0.300 . . . . . . A 54 PHE CZ . 34716 1 325 . 1 . 1 28 28 PHE N N 15 128.284 0.300 . . . . . . A 54 PHE N . 34716 1 326 . 1 . 1 29 29 THR H H 1 8.326 0.020 . . . . . . A 55 THR H . 34716 1 327 . 1 . 1 29 29 THR HA H 1 5.180 0.020 . . . . . . A 55 THR HA . 34716 1 328 . 1 . 1 29 29 THR HB H 1 4.180 0.020 . . . . . . A 55 THR HB . 34716 1 329 . 1 . 1 29 29 THR HG21 H 1 1.132 0.020 . . . . . . A 55 THR HG21 . 34716 1 330 . 1 . 1 29 29 THR HG22 H 1 1.132 0.020 . . . . . . A 55 THR HG22 . 34716 1 331 . 1 . 1 29 29 THR HG23 H 1 1.132 0.020 . . . . . . A 55 THR HG23 . 34716 1 332 . 1 . 1 29 29 THR C C 13 173.783 0.300 . . . . . . A 55 THR C . 34716 1 333 . 1 . 1 29 29 THR CA C 13 60.380 0.300 . . . . . . A 55 THR CA . 34716 1 334 . 1 . 1 29 29 THR CB C 13 72.531 0.300 . . . . . . A 55 THR CB . 34716 1 335 . 1 . 1 29 29 THR CG2 C 13 22.504 0.300 . . . . . . A 55 THR CG2 . 34716 1 336 . 1 . 1 29 29 THR N N 15 112.936 0.300 . . . . . . A 55 THR N . 34716 1 337 . 1 . 1 30 30 GLY H H 1 8.210 0.020 . . . . . . A 56 GLY H . 34716 1 338 . 1 . 1 30 30 GLY HA2 H 1 4.371 0.020 . . . . . . A 56 GLY HA2 . 34716 1 339 . 1 . 1 30 30 GLY HA3 H 1 3.672 0.020 . . . . . . A 56 GLY HA3 . 34716 1 340 . 1 . 1 30 30 GLY C C 13 172.938 0.300 . . . . . . A 56 GLY C . 34716 1 341 . 1 . 1 30 30 GLY CA C 13 46.580 0.300 . . . . . . A 56 GLY CA . 34716 1 342 . 1 . 1 30 30 GLY N N 15 110.306 0.300 . . . . . . A 56 GLY N . 34716 1 343 . 1 . 1 31 31 ASN H H 1 9.645 0.020 . . . . . . A 57 ASN H . 34716 1 344 . 1 . 1 31 31 ASN HA H 1 4.280 0.020 . . . . . . A 57 ASN HA . 34716 1 345 . 1 . 1 31 31 ASN HB2 H 1 2.864 0.020 . . . . . . A 57 ASN HB2 . 34716 1 346 . 1 . 1 31 31 ASN HB3 H 1 2.603 0.020 . . . . . . A 57 ASN HB3 . 34716 1 347 . 1 . 1 31 31 ASN HD21 H 1 7.860 0.020 . . . . . . A 57 ASN HD21 . 34716 1 348 . 1 . 1 31 31 ASN HD22 H 1 6.737 0.020 . . . . . . A 57 ASN HD22 . 34716 1 349 . 1 . 1 31 31 ASN C C 13 174.114 0.300 . . . . . . A 57 ASN C . 34716 1 350 . 1 . 1 31 31 ASN CA C 13 53.820 0.300 . . . . . . A 57 ASN CA . 34716 1 351 . 1 . 1 31 31 ASN CB C 13 37.560 0.300 . . . . . . A 57 ASN CB . 34716 1 352 . 1 . 1 31 31 ASN N N 15 124.590 0.300 . . . . . . A 57 ASN N . 34716 1 353 . 1 . 1 31 31 ASN ND2 N 15 112.978 0.300 . . . . . . A 57 ASN ND2 . 34716 1 354 . 1 . 1 32 32 VAL H H 1 8.491 0.020 . . . . . . A 58 VAL H . 34716 1 355 . 1 . 1 32 32 VAL HA H 1 4.435 0.020 . . . . . . A 58 VAL HA . 34716 1 356 . 1 . 1 32 32 VAL HB H 1 1.926 0.020 . . . . . . A 58 VAL HB . 34716 1 357 . 1 . 1 32 32 VAL HG11 H 1 0.691 0.020 . . . . . . A 58 VAL HG11 . 34716 1 358 . 1 . 1 32 32 VAL HG12 H 1 0.691 0.020 . . . . . . A 58 VAL HG12 . 34716 1 359 . 1 . 1 32 32 VAL HG13 H 1 0.691 0.020 . . . . . . A 58 VAL HG13 . 34716 1 360 . 1 . 1 32 32 VAL HG21 H 1 0.768 0.020 . . . . . . A 58 VAL HG21 . 34716 1 361 . 1 . 1 32 32 VAL HG22 H 1 0.768 0.020 . . . . . . A 58 VAL HG22 . 34716 1 362 . 1 . 1 32 32 VAL HG23 H 1 0.768 0.020 . . . . . . A 58 VAL HG23 . 34716 1 363 . 1 . 1 32 32 VAL C C 13 177.009 0.300 . . . . . . A 58 VAL C . 34716 1 364 . 1 . 1 32 32 VAL CA C 13 63.116 0.300 . . . . . . A 58 VAL CA . 34716 1 365 . 1 . 1 32 32 VAL CB C 13 31.545 0.300 . . . . . . A 58 VAL CB . 34716 1 366 . 1 . 1 32 32 VAL CG1 C 13 22.770 0.300 . . . . . . A 58 VAL CG1 . 34716 1 367 . 1 . 1 32 32 VAL CG2 C 13 20.764 0.300 . . . . . . A 58 VAL CG2 . 34716 1 368 . 1 . 1 32 32 VAL N N 15 120.496 0.300 . . . . . . A 58 VAL N . 34716 1 369 . 1 . 1 33 33 VAL H H 1 8.982 0.020 . . . . . . A 59 VAL H . 34716 1 370 . 1 . 1 33 33 VAL HA H 1 4.904 0.020 . . . . . . A 59 VAL HA . 34716 1 371 . 1 . 1 33 33 VAL HB H 1 1.889 0.020 . . . . . . A 59 VAL HB . 34716 1 372 . 1 . 1 33 33 VAL HG11 H 1 0.803 0.020 . . . . . . A 59 VAL HG11 . 34716 1 373 . 1 . 1 33 33 VAL HG12 H 1 0.803 0.020 . . . . . . A 59 VAL HG12 . 34716 1 374 . 1 . 1 33 33 VAL HG13 H 1 0.803 0.020 . . . . . . A 59 VAL HG13 . 34716 1 375 . 1 . 1 33 33 VAL HG21 H 1 0.818 0.020 . . . . . . A 59 VAL HG21 . 34716 1 376 . 1 . 1 33 33 VAL HG22 H 1 0.818 0.020 . . . . . . A 59 VAL HG22 . 34716 1 377 . 1 . 1 33 33 VAL HG23 H 1 0.818 0.020 . . . . . . A 59 VAL HG23 . 34716 1 378 . 1 . 1 33 33 VAL C C 13 175.592 0.300 . . . . . . A 59 VAL C . 34716 1 379 . 1 . 1 33 33 VAL CA C 13 61.176 0.300 . . . . . . A 59 VAL CA . 34716 1 380 . 1 . 1 33 33 VAL CB C 13 34.587 0.300 . . . . . . A 59 VAL CB . 34716 1 381 . 1 . 1 33 33 VAL CG1 C 13 20.417 0.300 . . . . . . A 59 VAL CG1 . 34716 1 382 . 1 . 1 33 33 VAL CG2 C 13 21.174 0.300 . . . . . . A 59 VAL CG2 . 34716 1 383 . 1 . 1 33 33 VAL N N 15 128.658 0.300 . . . . . . A 59 VAL N . 34716 1 384 . 1 . 1 34 34 VAL H H 1 9.506 0.020 . . . . . . A 60 VAL H . 34716 1 385 . 1 . 1 34 34 VAL HA H 1 4.823 0.020 . . . . . . A 60 VAL HA . 34716 1 386 . 1 . 1 34 34 VAL HB H 1 2.159 0.020 . . . . . . A 60 VAL HB . 34716 1 387 . 1 . 1 34 34 VAL HG11 H 1 0.794 0.020 . . . . . . A 60 VAL HG11 . 34716 1 388 . 1 . 1 34 34 VAL HG12 H 1 0.794 0.020 . . . . . . A 60 VAL HG12 . 34716 1 389 . 1 . 1 34 34 VAL HG13 H 1 0.794 0.020 . . . . . . A 60 VAL HG13 . 34716 1 390 . 1 . 1 34 34 VAL HG21 H 1 0.902 0.020 . . . . . . A 60 VAL HG21 . 34716 1 391 . 1 . 1 34 34 VAL HG22 H 1 0.902 0.020 . . . . . . A 60 VAL HG22 . 34716 1 392 . 1 . 1 34 34 VAL HG23 H 1 0.902 0.020 . . . . . . A 60 VAL HG23 . 34716 1 393 . 1 . 1 34 34 VAL C C 13 174.935 0.300 . . . . . . A 60 VAL C . 34716 1 394 . 1 . 1 34 34 VAL CA C 13 60.552 0.300 . . . . . . A 60 VAL CA . 34716 1 395 . 1 . 1 34 34 VAL CB C 13 33.449 0.300 . . . . . . A 60 VAL CB . 34716 1 396 . 1 . 1 34 34 VAL CG1 C 13 20.359 0.300 . . . . . . A 60 VAL CG1 . 34716 1 397 . 1 . 1 34 34 VAL CG2 C 13 20.876 0.300 . . . . . . A 60 VAL CG2 . 34716 1 398 . 1 . 1 34 34 VAL N N 15 130.885 0.300 . . . . . . A 60 VAL N . 34716 1 399 . 1 . 1 35 35 THR H H 1 9.634 0.020 . . . . . . A 61 THR H . 34716 1 400 . 1 . 1 35 35 THR HA H 1 5.464 0.020 . . . . . . A 61 THR HA . 34716 1 401 . 1 . 1 35 35 THR HB H 1 4.138 0.020 . . . . . . A 61 THR HB . 34716 1 402 . 1 . 1 35 35 THR HG21 H 1 1.184 0.020 . . . . . . A 61 THR HG21 . 34716 1 403 . 1 . 1 35 35 THR HG22 H 1 1.184 0.020 . . . . . . A 61 THR HG22 . 34716 1 404 . 1 . 1 35 35 THR HG23 H 1 1.184 0.020 . . . . . . A 61 THR HG23 . 34716 1 405 . 1 . 1 35 35 THR C C 13 173.841 0.300 . . . . . . A 61 THR C . 34716 1 406 . 1 . 1 35 35 THR CA C 13 59.769 0.300 . . . . . . A 61 THR CA . 34716 1 407 . 1 . 1 35 35 THR CB C 13 71.884 0.300 . . . . . . A 61 THR CB . 34716 1 408 . 1 . 1 35 35 THR CG2 C 13 22.198 0.300 . . . . . . A 61 THR CG2 . 34716 1 409 . 1 . 1 35 35 THR N N 15 119.808 0.300 . . . . . . A 61 THR N . 34716 1 410 . 1 . 1 36 36 GLN H H 1 8.439 0.020 . . . . . . A 62 GLN H . 34716 1 411 . 1 . 1 36 36 GLN HA H 1 4.654 0.020 . . . . . . A 62 GLN HA . 34716 1 412 . 1 . 1 36 36 GLN HB2 H 1 2.273 0.020 . . . . . . A 62 GLN HB2 . 34716 1 413 . 1 . 1 36 36 GLN HB3 H 1 1.492 0.020 . . . . . . A 62 GLN HB3 . 34716 1 414 . 1 . 1 36 36 GLN HG2 H 1 2.098 0.020 . . . . . . A 62 GLN HG2 . 34716 1 415 . 1 . 1 36 36 GLN HG3 H 1 2.098 0.020 . . . . . . A 62 GLN HG3 . 34716 1 416 . 1 . 1 36 36 GLN HE21 H 1 7.706 0.020 . . . . . . A 62 GLN HE21 . 34716 1 417 . 1 . 1 36 36 GLN HE22 H 1 6.719 0.020 . . . . . . A 62 GLN HE22 . 34716 1 418 . 1 . 1 36 36 GLN C C 13 175.416 0.300 . . . . . . A 62 GLN C . 34716 1 419 . 1 . 1 36 36 GLN CA C 13 55.360 0.300 . . . . . . A 62 GLN CA . 34716 1 420 . 1 . 1 36 36 GLN CB C 13 29.362 0.300 . . . . . . A 62 GLN CB . 34716 1 421 . 1 . 1 36 36 GLN CG C 13 32.919 0.300 . . . . . . A 62 GLN CG . 34716 1 422 . 1 . 1 36 36 GLN N N 15 124.771 0.300 . . . . . . A 62 GLN N . 34716 1 423 . 1 . 1 36 36 GLN NE2 N 15 109.088 0.300 . . . . . . A 62 GLN NE2 . 34716 1 424 . 1 . 1 37 37 GLY H H 1 9.303 0.020 . . . . . . A 63 GLY H . 34716 1 425 . 1 . 1 37 37 GLY HA2 H 1 4.320 0.020 . . . . . . A 63 GLY HA2 . 34716 1 426 . 1 . 1 37 37 GLY HA3 H 1 3.633 0.020 . . . . . . A 63 GLY HA3 . 34716 1 427 . 1 . 1 37 37 GLY C C 13 176.023 0.300 . . . . . . A 63 GLY C . 34716 1 428 . 1 . 1 37 37 GLY CA C 13 46.850 0.300 . . . . . . A 63 GLY CA . 34716 1 429 . 1 . 1 37 37 GLY N N 15 117.108 0.300 . . . . . . A 63 GLY N . 34716 1 430 . 1 . 1 38 38 THR H H 1 9.717 0.020 . . . . . . A 64 THR H . 34716 1 431 . 1 . 1 38 38 THR HA H 1 4.359 0.020 . . . . . . A 64 THR HA . 34716 1 432 . 1 . 1 38 38 THR HB H 1 4.447 0.020 . . . . . . A 64 THR HB . 34716 1 433 . 1 . 1 38 38 THR HG21 H 1 1.433 0.020 . . . . . . A 64 THR HG21 . 34716 1 434 . 1 . 1 38 38 THR HG22 H 1 1.433 0.020 . . . . . . A 64 THR HG22 . 34716 1 435 . 1 . 1 38 38 THR HG23 H 1 1.433 0.020 . . . . . . A 64 THR HG23 . 34716 1 436 . 1 . 1 38 38 THR C C 13 174.988 0.300 . . . . . . A 64 THR C . 34716 1 437 . 1 . 1 38 38 THR CA C 13 63.122 0.300 . . . . . . A 64 THR CA . 34716 1 438 . 1 . 1 38 38 THR CB C 13 69.681 0.300 . . . . . . A 64 THR CB . 34716 1 439 . 1 . 1 38 38 THR CG2 C 13 21.954 0.300 . . . . . . A 64 THR CG2 . 34716 1 440 . 1 . 1 38 38 THR N N 15 121.695 0.300 . . . . . . A 64 THR N . 34716 1 441 . 1 . 1 39 39 ILE H H 1 8.146 0.020 . . . . . . A 65 ILE H . 34716 1 442 . 1 . 1 39 39 ILE HA H 1 4.515 0.020 . . . . . . A 65 ILE HA . 34716 1 443 . 1 . 1 39 39 ILE HB H 1 2.348 0.020 . . . . . . A 65 ILE HB . 34716 1 444 . 1 . 1 39 39 ILE HG12 H 1 0.687 0.020 . . . . . . A 65 ILE HG12 . 34716 1 445 . 1 . 1 39 39 ILE HG13 H 1 2.077 0.020 . . . . . . A 65 ILE HG13 . 34716 1 446 . 1 . 1 39 39 ILE HG21 H 1 0.657 0.020 . . . . . . A 65 ILE HG21 . 34716 1 447 . 1 . 1 39 39 ILE HG22 H 1 0.657 0.020 . . . . . . A 65 ILE HG22 . 34716 1 448 . 1 . 1 39 39 ILE HG23 H 1 0.657 0.020 . . . . . . A 65 ILE HG23 . 34716 1 449 . 1 . 1 39 39 ILE HD11 H 1 0.899 0.020 . . . . . . A 65 ILE HD11 . 34716 1 450 . 1 . 1 39 39 ILE HD12 H 1 0.899 0.020 . . . . . . A 65 ILE HD12 . 34716 1 451 . 1 . 1 39 39 ILE HD13 H 1 0.899 0.020 . . . . . . A 65 ILE HD13 . 34716 1 452 . 1 . 1 39 39 ILE C C 13 177.066 0.300 . . . . . . A 65 ILE C . 34716 1 453 . 1 . 1 39 39 ILE CA C 13 62.152 0.300 . . . . . . A 65 ILE CA . 34716 1 454 . 1 . 1 39 39 ILE CB C 13 37.453 0.300 . . . . . . A 65 ILE CB . 34716 1 455 . 1 . 1 39 39 ILE CG1 C 13 29.065 0.300 . . . . . . A 65 ILE CG1 . 34716 1 456 . 1 . 1 39 39 ILE CG2 C 13 15.939 0.300 . . . . . . A 65 ILE CG2 . 34716 1 457 . 1 . 1 39 39 ILE CD1 C 13 14.011 0.300 . . . . . . A 65 ILE CD1 . 34716 1 458 . 1 . 1 39 39 ILE N N 15 123.232 0.300 . . . . . . A 65 ILE N . 34716 1 459 . 1 . 1 40 40 LYS H H 1 8.897 0.020 . . . . . . A 66 LYS H . 34716 1 460 . 1 . 1 40 40 LYS HA H 1 5.358 0.020 . . . . . . A 66 LYS HA . 34716 1 461 . 1 . 1 40 40 LYS HB2 H 1 1.567 0.020 . . . . . . A 66 LYS HB2 . 34716 1 462 . 1 . 1 40 40 LYS HB3 H 1 1.502 0.020 . . . . . . A 66 LYS HB3 . 34716 1 463 . 1 . 1 40 40 LYS HG2 H 1 1.148 0.020 . . . . . . A 66 LYS HG2 . 34716 1 464 . 1 . 1 40 40 LYS HG3 H 1 1.040 0.020 . . . . . . A 66 LYS HG3 . 34716 1 465 . 1 . 1 40 40 LYS HD2 H 1 1.399 0.020 . . . . . . A 66 LYS HD2 . 34716 1 466 . 1 . 1 40 40 LYS HD3 H 1 1.399 0.020 . . . . . . A 66 LYS HD3 . 34716 1 467 . 1 . 1 40 40 LYS HE2 H 1 2.707 0.020 . . . . . . A 66 LYS HE2 . 34716 1 468 . 1 . 1 40 40 LYS HE3 H 1 2.707 0.020 . . . . . . A 66 LYS HE3 . 34716 1 469 . 1 . 1 40 40 LYS C C 13 176.470 0.300 . . . . . . A 66 LYS C . 34716 1 470 . 1 . 1 40 40 LYS CA C 13 54.783 0.300 . . . . . . A 66 LYS CA . 34716 1 471 . 1 . 1 40 40 LYS CB C 13 36.047 0.300 . . . . . . A 66 LYS CB . 34716 1 472 . 1 . 1 40 40 LYS CG C 13 24.430 0.300 . . . . . . A 66 LYS CG . 34716 1 473 . 1 . 1 40 40 LYS CD C 13 29.080 0.300 . . . . . . A 66 LYS CD . 34716 1 474 . 1 . 1 40 40 LYS CE C 13 41.775 0.300 . . . . . . A 66 LYS CE . 34716 1 475 . 1 . 1 40 40 LYS N N 15 128.017 0.300 . . . . . . A 66 LYS N . 34716 1 476 . 1 . 1 41 41 ILE H H 1 9.538 0.020 . . . . . . A 67 ILE H . 34716 1 477 . 1 . 1 41 41 ILE HA H 1 5.203 0.020 . . . . . . A 67 ILE HA . 34716 1 478 . 1 . 1 41 41 ILE HB H 1 1.537 0.020 . . . . . . A 67 ILE HB . 34716 1 479 . 1 . 1 41 41 ILE HG12 H 1 1.231 0.020 . . . . . . A 67 ILE HG12 . 34716 1 480 . 1 . 1 41 41 ILE HG21 H 1 0.824 0.020 . . . . . . A 67 ILE HG21 . 34716 1 481 . 1 . 1 41 41 ILE HG22 H 1 0.824 0.020 . . . . . . A 67 ILE HG22 . 34716 1 482 . 1 . 1 41 41 ILE HG23 H 1 0.824 0.020 . . . . . . A 67 ILE HG23 . 34716 1 483 . 1 . 1 41 41 ILE HD11 H 1 0.761 0.020 . . . . . . A 67 ILE HD11 . 34716 1 484 . 1 . 1 41 41 ILE HD12 H 1 0.761 0.020 . . . . . . A 67 ILE HD12 . 34716 1 485 . 1 . 1 41 41 ILE HD13 H 1 0.761 0.020 . . . . . . A 67 ILE HD13 . 34716 1 486 . 1 . 1 41 41 ILE C C 13 174.264 0.300 . . . . . . A 67 ILE C . 34716 1 487 . 1 . 1 41 41 ILE CA C 13 59.440 0.300 . . . . . . A 67 ILE CA . 34716 1 488 . 1 . 1 41 41 ILE CB C 13 42.341 0.300 . . . . . . A 67 ILE CB . 34716 1 489 . 1 . 1 41 41 ILE CG1 C 13 28.493 0.300 . . . . . . A 67 ILE CG1 . 34716 1 490 . 1 . 1 41 41 ILE CG2 C 13 15.377 0.300 . . . . . . A 67 ILE CG2 . 34716 1 491 . 1 . 1 41 41 ILE CD1 C 13 12.746 0.300 . . . . . . A 67 ILE CD1 . 34716 1 492 . 1 . 1 41 41 ILE N N 15 128.656 0.300 . . . . . . A 67 ILE N . 34716 1 493 . 1 . 1 42 42 ASN H H 1 8.530 0.020 . . . . . . A 68 ASN H . 34716 1 494 . 1 . 1 42 42 ASN HA H 1 5.673 0.020 . . . . . . A 68 ASN HA . 34716 1 495 . 1 . 1 42 42 ASN HB2 H 1 2.886 0.020 . . . . . . A 68 ASN HB2 . 34716 1 496 . 1 . 1 42 42 ASN HB3 H 1 2.633 0.020 . . . . . . A 68 ASN HB3 . 34716 1 497 . 1 . 1 42 42 ASN HD21 H 1 7.353 0.020 . . . . . . A 68 ASN HD21 . 34716 1 498 . 1 . 1 42 42 ASN HD22 H 1 6.659 0.020 . . . . . . A 68 ASN HD22 . 34716 1 499 . 1 . 1 42 42 ASN C C 13 173.296 0.300 . . . . . . A 68 ASN C . 34716 1 500 . 1 . 1 42 42 ASN CA C 13 52.169 0.300 . . . . . . A 68 ASN CA . 34716 1 501 . 1 . 1 42 42 ASN CB C 13 40.839 0.300 . . . . . . A 68 ASN CB . 34716 1 502 . 1 . 1 42 42 ASN N N 15 125.424 0.300 . . . . . . A 68 ASN N . 34716 1 503 . 1 . 1 42 42 ASN ND2 N 15 111.633 0.300 . . . . . . A 68 ASN ND2 . 34716 1 504 . 1 . 1 43 43 ALA H H 1 8.576 0.020 . . . . . . A 69 ALA H . 34716 1 505 . 1 . 1 43 43 ALA HA H 1 4.824 0.020 . . . . . . A 69 ALA HA . 34716 1 506 . 1 . 1 43 43 ALA HB1 H 1 1.301 0.020 . . . . . . A 69 ALA HB1 . 34716 1 507 . 1 . 1 43 43 ALA HB2 H 1 1.301 0.020 . . . . . . A 69 ALA HB2 . 34716 1 508 . 1 . 1 43 43 ALA HB3 H 1 1.301 0.020 . . . . . . A 69 ALA HB3 . 34716 1 509 . 1 . 1 43 43 ALA C C 13 174.594 0.300 . . . . . . A 69 ALA C . 34716 1 510 . 1 . 1 43 43 ALA CA C 13 51.220 0.300 . . . . . . A 69 ALA CA . 34716 1 511 . 1 . 1 43 43 ALA CB C 13 22.107 0.300 . . . . . . A 69 ALA CB . 34716 1 512 . 1 . 1 43 43 ALA N N 15 122.481 0.300 . . . . . . A 69 ALA N . 34716 1 513 . 1 . 1 44 44 ASP H H 1 8.389 0.020 . . . . . . A 70 ASP H . 34716 1 514 . 1 . 1 44 44 ASP HA H 1 4.932 0.020 . . . . . . A 70 ASP HA . 34716 1 515 . 1 . 1 44 44 ASP HB2 H 1 2.899 0.020 . . . . . . A 70 ASP HB2 . 34716 1 516 . 1 . 1 44 44 ASP HB3 H 1 2.689 0.020 . . . . . . A 70 ASP HB3 . 34716 1 517 . 1 . 1 44 44 ASP C C 13 176.182 0.300 . . . . . . A 70 ASP C . 34716 1 518 . 1 . 1 44 44 ASP CA C 13 56.709 0.300 . . . . . . A 70 ASP CA . 34716 1 519 . 1 . 1 44 44 ASP CB C 13 42.257 0.300 . . . . . . A 70 ASP CB . 34716 1 520 . 1 . 1 44 44 ASP N N 15 118.793 0.300 . . . . . . A 70 ASP N . 34716 1 521 . 1 . 1 45 45 LYS H H 1 7.975 0.020 . . . . . . A 71 LYS H . 34716 1 522 . 1 . 1 45 45 LYS HA H 1 5.468 0.020 . . . . . . A 71 LYS HA . 34716 1 523 . 1 . 1 45 45 LYS HB2 H 1 1.789 0.020 . . . . . . A 71 LYS HB2 . 34716 1 524 . 1 . 1 45 45 LYS HB3 H 1 1.709 0.020 . . . . . . A 71 LYS HB3 . 34716 1 525 . 1 . 1 45 45 LYS HG2 H 1 1.388 0.020 . . . . . . A 71 LYS HG2 . 34716 1 526 . 1 . 1 45 45 LYS HG3 H 1 1.388 0.020 . . . . . . A 71 LYS HG3 . 34716 1 527 . 1 . 1 45 45 LYS HD2 H 1 1.634 0.020 . . . . . . A 71 LYS HD2 . 34716 1 528 . 1 . 1 45 45 LYS HD3 H 1 1.634 0.020 . . . . . . A 71 LYS HD3 . 34716 1 529 . 1 . 1 45 45 LYS HE2 H 1 2.909 0.020 . . . . . . A 71 LYS HE2 . 34716 1 530 . 1 . 1 45 45 LYS HE3 H 1 2.909 0.020 . . . . . . A 71 LYS HE3 . 34716 1 531 . 1 . 1 45 45 LYS C C 13 174.595 0.300 . . . . . . A 71 LYS C . 34716 1 532 . 1 . 1 45 45 LYS CA C 13 54.663 0.300 . . . . . . A 71 LYS CA . 34716 1 533 . 1 . 1 45 45 LYS CB C 13 36.151 0.300 . . . . . . A 71 LYS CB . 34716 1 534 . 1 . 1 45 45 LYS CG C 13 24.270 0.300 . . . . . . A 71 LYS CG . 34716 1 535 . 1 . 1 45 45 LYS CD C 13 29.603 0.300 . . . . . . A 71 LYS CD . 34716 1 536 . 1 . 1 45 45 LYS CE C 13 42.263 0.300 . . . . . . A 71 LYS CE . 34716 1 537 . 1 . 1 45 45 LYS N N 15 119.604 0.300 . . . . . . A 71 LYS N . 34716 1 538 . 1 . 1 46 46 VAL H H 1 9.669 0.020 . . . . . . A 72 VAL H . 34716 1 539 . 1 . 1 46 46 VAL HA H 1 5.723 0.020 . . . . . . A 72 VAL HA . 34716 1 540 . 1 . 1 46 46 VAL HB H 1 1.943 0.020 . . . . . . A 72 VAL HB . 34716 1 541 . 1 . 1 46 46 VAL HG11 H 1 0.836 0.020 . . . . . . A 72 VAL HG11 . 34716 1 542 . 1 . 1 46 46 VAL HG12 H 1 0.836 0.020 . . . . . . A 72 VAL HG12 . 34716 1 543 . 1 . 1 46 46 VAL HG13 H 1 0.836 0.020 . . . . . . A 72 VAL HG13 . 34716 1 544 . 1 . 1 46 46 VAL HG21 H 1 0.864 0.020 . . . . . . A 72 VAL HG21 . 34716 1 545 . 1 . 1 46 46 VAL HG22 H 1 0.864 0.020 . . . . . . A 72 VAL HG22 . 34716 1 546 . 1 . 1 46 46 VAL HG23 H 1 0.864 0.020 . . . . . . A 72 VAL HG23 . 34716 1 547 . 1 . 1 46 46 VAL C C 13 173.347 0.300 . . . . . . A 72 VAL C . 34716 1 548 . 1 . 1 46 46 VAL CA C 13 59.853 0.300 . . . . . . A 72 VAL CA . 34716 1 549 . 1 . 1 46 46 VAL CB C 13 37.092 0.300 . . . . . . A 72 VAL CB . 34716 1 550 . 1 . 1 46 46 VAL CG1 C 13 23.392 0.300 . . . . . . A 72 VAL CG1 . 34716 1 551 . 1 . 1 46 46 VAL CG2 C 13 22.117 0.300 . . . . . . A 72 VAL CG2 . 34716 1 552 . 1 . 1 46 46 VAL N N 15 127.142 0.300 . . . . . . A 72 VAL N . 34716 1 553 . 1 . 1 47 47 VAL H H 1 9.719 0.020 . . . . . . A 73 VAL H . 34716 1 554 . 1 . 1 47 47 VAL HA H 1 4.939 0.020 . . . . . . A 73 VAL HA . 34716 1 555 . 1 . 1 47 47 VAL HB H 1 2.145 0.020 . . . . . . A 73 VAL HB . 34716 1 556 . 1 . 1 47 47 VAL HG11 H 1 1.058 0.020 . . . . . . A 73 VAL HG11 . 34716 1 557 . 1 . 1 47 47 VAL HG12 H 1 1.058 0.020 . . . . . . A 73 VAL HG12 . 34716 1 558 . 1 . 1 47 47 VAL HG13 H 1 1.058 0.020 . . . . . . A 73 VAL HG13 . 34716 1 559 . 1 . 1 47 47 VAL HG21 H 1 0.869 0.020 . . . . . . A 73 VAL HG21 . 34716 1 560 . 1 . 1 47 47 VAL HG22 H 1 0.869 0.020 . . . . . . A 73 VAL HG22 . 34716 1 561 . 1 . 1 47 47 VAL HG23 H 1 0.869 0.020 . . . . . . A 73 VAL HG23 . 34716 1 562 . 1 . 1 47 47 VAL C C 13 176.033 0.300 . . . . . . A 73 VAL C . 34716 1 563 . 1 . 1 47 47 VAL CA C 13 61.180 0.300 . . . . . . A 73 VAL CA . 34716 1 564 . 1 . 1 47 47 VAL CB C 13 34.842 0.300 . . . . . . A 73 VAL CB . 34716 1 565 . 1 . 1 47 47 VAL CG1 C 13 21.292 0.300 . . . . . . A 73 VAL CG1 . 34716 1 566 . 1 . 1 47 47 VAL CG2 C 13 21.390 0.300 . . . . . . A 73 VAL CG2 . 34716 1 567 . 1 . 1 47 47 VAL N N 15 128.689 0.300 . . . . . . A 73 VAL N . 34716 1 568 . 1 . 1 48 48 VAL H H 1 9.187 0.020 . . . . . . A 74 VAL H . 34716 1 569 . 1 . 1 48 48 VAL HA H 1 5.223 0.020 . . . . . . A 74 VAL HA . 34716 1 570 . 1 . 1 48 48 VAL HB H 1 1.680 0.020 . . . . . . A 74 VAL HB . 34716 1 571 . 1 . 1 48 48 VAL HG11 H 1 0.663 0.020 . . . . . . A 74 VAL HG11 . 34716 1 572 . 1 . 1 48 48 VAL HG12 H 1 0.663 0.020 . . . . . . A 74 VAL HG12 . 34716 1 573 . 1 . 1 48 48 VAL HG13 H 1 0.663 0.020 . . . . . . A 74 VAL HG13 . 34716 1 574 . 1 . 1 48 48 VAL HG21 H 1 0.873 0.020 . . . . . . A 74 VAL HG21 . 34716 1 575 . 1 . 1 48 48 VAL HG22 H 1 0.873 0.020 . . . . . . A 74 VAL HG22 . 34716 1 576 . 1 . 1 48 48 VAL HG23 H 1 0.873 0.020 . . . . . . A 74 VAL HG23 . 34716 1 577 . 1 . 1 48 48 VAL C C 13 173.347 0.300 . . . . . . A 74 VAL C . 34716 1 578 . 1 . 1 48 48 VAL CA C 13 60.963 0.300 . . . . . . A 74 VAL CA . 34716 1 579 . 1 . 1 48 48 VAL CB C 13 33.158 0.300 . . . . . . A 74 VAL CB . 34716 1 580 . 1 . 1 48 48 VAL CG1 C 13 21.040 0.300 . . . . . . A 74 VAL CG1 . 34716 1 581 . 1 . 1 48 48 VAL CG2 C 13 22.561 0.300 . . . . . . A 74 VAL CG2 . 34716 1 582 . 1 . 1 48 48 VAL N N 15 129.896 0.300 . . . . . . A 74 VAL N . 34716 1 583 . 1 . 1 49 49 THR H H 1 8.454 0.020 . . . . . . A 75 THR H . 34716 1 584 . 1 . 1 49 49 THR HA H 1 4.953 0.020 . . . . . . A 75 THR HA . 34716 1 585 . 1 . 1 49 49 THR HB H 1 4.031 0.020 . . . . . . A 75 THR HB . 34716 1 586 . 1 . 1 49 49 THR HG21 H 1 1.212 0.020 . . . . . . A 75 THR HG21 . 34716 1 587 . 1 . 1 49 49 THR HG22 H 1 1.212 0.020 . . . . . . A 75 THR HG22 . 34716 1 588 . 1 . 1 49 49 THR HG23 H 1 1.212 0.020 . . . . . . A 75 THR HG23 . 34716 1 589 . 1 . 1 49 49 THR C C 13 173.729 0.300 . . . . . . A 75 THR C . 34716 1 590 . 1 . 1 49 49 THR CA C 13 59.831 0.300 . . . . . . A 75 THR CA . 34716 1 591 . 1 . 1 49 49 THR CB C 13 72.502 0.300 . . . . . . A 75 THR CB . 34716 1 592 . 1 . 1 49 49 THR CG2 C 13 22.721 0.300 . . . . . . A 75 THR CG2 . 34716 1 593 . 1 . 1 49 49 THR N N 15 116.359 0.300 . . . . . . A 75 THR N . 34716 1 594 . 1 . 1 50 50 ARG H H 1 8.529 0.020 . . . . . . A 76 ARG H . 34716 1 595 . 1 . 1 50 50 ARG HA H 1 4.611 0.020 . . . . . . A 76 ARG HA . 34716 1 596 . 1 . 1 50 50 ARG HB2 H 1 1.893 0.020 . . . . . . A 76 ARG HB2 . 34716 1 597 . 1 . 1 50 50 ARG HB3 H 1 1.955 0.020 . . . . . . A 76 ARG HB3 . 34716 1 598 . 1 . 1 50 50 ARG HG2 H 1 1.207 0.020 . . . . . . A 76 ARG HG2 . 34716 1 599 . 1 . 1 50 50 ARG HG3 H 1 1.207 0.020 . . . . . . A 76 ARG HG3 . 34716 1 600 . 1 . 1 50 50 ARG HD2 H 1 3.052 0.020 . . . . . . A 76 ARG HD2 . 34716 1 601 . 1 . 1 50 50 ARG HD3 H 1 2.630 0.020 . . . . . . A 76 ARG HD3 . 34716 1 602 . 1 . 1 50 50 ARG C C 13 172.303 0.300 . . . . . . A 76 ARG C . 34716 1 603 . 1 . 1 50 50 ARG CA C 13 53.525 0.300 . . . . . . A 76 ARG CA . 34716 1 604 . 1 . 1 50 50 ARG CB C 13 31.275 0.300 . . . . . . A 76 ARG CB . 34716 1 605 . 1 . 1 50 50 ARG CG C 13 29.236 0.300 . . . . . . A 76 ARG CG . 34716 1 606 . 1 . 1 50 50 ARG CD C 13 43.308 0.300 . . . . . . A 76 ARG CD . 34716 1 607 . 1 . 1 50 50 ARG N N 15 121.412 0.300 . . . . . . A 76 ARG N . 34716 1 608 . 1 . 1 51 51 PRO HA H 1 4.760 0.020 . . . . . . A 77 PRO HA . 34716 1 609 . 1 . 1 51 51 PRO HB2 H 1 2.256 0.020 . . . . . . A 77 PRO HB2 . 34716 1 610 . 1 . 1 51 51 PRO HB3 H 1 2.256 0.020 . . . . . . A 77 PRO HB3 . 34716 1 611 . 1 . 1 51 51 PRO HG2 H 1 1.906 0.020 . . . . . . A 77 PRO HG2 . 34716 1 612 . 1 . 1 51 51 PRO HG3 H 1 2.141 0.020 . . . . . . A 77 PRO HG3 . 34716 1 613 . 1 . 1 51 51 PRO HD2 H 1 3.780 0.020 . . . . . . A 77 PRO HD2 . 34716 1 614 . 1 . 1 51 51 PRO HD3 H 1 3.561 0.020 . . . . . . A 77 PRO HD3 . 34716 1 615 . 1 . 1 51 51 PRO CA C 13 62.285 0.300 . . . . . . A 77 PRO CA . 34716 1 616 . 1 . 1 51 51 PRO CB C 13 31.465 0.300 . . . . . . A 77 PRO CB . 34716 1 617 . 1 . 1 51 51 PRO CG C 13 27.695 0.300 . . . . . . A 77 PRO CG . 34716 1 618 . 1 . 1 51 51 PRO CD C 13 50.377 0.300 . . . . . . A 77 PRO CD . 34716 1 619 . 1 . 1 52 52 GLY HA2 H 1 3.895 0.020 . . . . . . A 78 GLY HA2 . 34716 1 620 . 1 . 1 52 52 GLY HA3 H 1 3.820 0.020 . . . . . . A 78 GLY HA3 . 34716 1 621 . 1 . 1 52 52 GLY CA C 13 46.290 0.300 . . . . . . A 78 GLY CA . 34716 1 622 . 1 . 1 53 53 ASN H H 1 8.646 0.020 . . . . . . A 79 ASN H . 34716 1 623 . 1 . 1 53 53 ASN HA H 1 4.081 0.020 . . . . . . A 79 ASN HA . 34716 1 624 . 1 . 1 53 53 ASN HB2 H 1 3.131 0.020 . . . . . . A 79 ASN HB2 . 34716 1 625 . 1 . 1 53 53 ASN HB3 H 1 2.668 0.020 . . . . . . A 79 ASN HB3 . 34716 1 626 . 1 . 1 53 53 ASN HD21 H 1 7.528 0.020 . . . . . . A 79 ASN HD21 . 34716 1 627 . 1 . 1 53 53 ASN HD22 H 1 6.797 0.020 . . . . . . A 79 ASN HD22 . 34716 1 628 . 1 . 1 53 53 ASN C C 13 174.155 0.300 . . . . . . A 79 ASN C . 34716 1 629 . 1 . 1 53 53 ASN CA C 13 54.086 0.300 . . . . . . A 79 ASN CA . 34716 1 630 . 1 . 1 53 53 ASN CB C 13 38.044 0.300 . . . . . . A 79 ASN CB . 34716 1 631 . 1 . 1 53 53 ASN N N 15 115.195 0.300 . . . . . . A 79 ASN N . 34716 1 632 . 1 . 1 53 53 ASN ND2 N 15 111.885 0.300 . . . . . . A 79 ASN ND2 . 34716 1 633 . 1 . 1 54 54 GLU H H 1 7.085 0.020 . . . . . . A 80 GLU H . 34716 1 634 . 1 . 1 54 54 GLU HA H 1 4.245 0.020 . . . . . . A 80 GLU HA . 34716 1 635 . 1 . 1 54 54 GLU HB2 H 1 1.777 0.020 . . . . . . A 80 GLU HB2 . 34716 1 636 . 1 . 1 54 54 GLU HB3 H 1 1.777 0.020 . . . . . . A 80 GLU HB3 . 34716 1 637 . 1 . 1 54 54 GLU HG2 H 1 2.202 0.020 . . . . . . A 80 GLU HG2 . 34716 1 638 . 1 . 1 54 54 GLU HG3 H 1 1.986 0.020 . . . . . . A 80 GLU HG3 . 34716 1 639 . 1 . 1 54 54 GLU C C 13 174.496 0.300 . . . . . . A 80 GLU C . 34716 1 640 . 1 . 1 54 54 GLU CA C 13 55.864 0.300 . . . . . . A 80 GLU CA . 34716 1 641 . 1 . 1 54 54 GLU CB C 13 30.071 0.300 . . . . . . A 80 GLU CB . 34716 1 642 . 1 . 1 54 54 GLU CG C 13 36.307 0.300 . . . . . . A 80 GLU CG . 34716 1 643 . 1 . 1 54 54 GLU N N 15 118.985 0.300 . . . . . . A 80 GLU N . 34716 1 644 . 1 . 1 55 55 LYS H H 1 8.364 0.020 . . . . . . A 81 LYS H . 34716 1 645 . 1 . 1 55 55 LYS HA H 1 4.063 0.020 . . . . . . A 81 LYS HA . 34716 1 646 . 1 . 1 55 55 LYS HB2 H 1 1.699 0.020 . . . . . . A 81 LYS HB2 . 34716 1 647 . 1 . 1 55 55 LYS HB3 H 1 1.699 0.020 . . . . . . A 81 LYS HB3 . 34716 1 648 . 1 . 1 55 55 LYS HG2 H 1 1.498 0.020 . . . . . . A 81 LYS HG2 . 34716 1 649 . 1 . 1 55 55 LYS HG3 H 1 1.269 0.020 . . . . . . A 81 LYS HG3 . 34716 1 650 . 1 . 1 55 55 LYS HD2 H 1 1.618 0.020 . . . . . . A 81 LYS HD2 . 34716 1 651 . 1 . 1 55 55 LYS HD3 H 1 1.618 0.020 . . . . . . A 81 LYS HD3 . 34716 1 652 . 1 . 1 55 55 LYS HE2 H 1 3.026 0.020 . . . . . . A 81 LYS HE2 . 34716 1 653 . 1 . 1 55 55 LYS HE3 H 1 3.026 0.020 . . . . . . A 81 LYS HE3 . 34716 1 654 . 1 . 1 55 55 LYS C C 13 177.882 0.300 . . . . . . A 81 LYS C . 34716 1 655 . 1 . 1 55 55 LYS CA C 13 57.238 0.300 . . . . . . A 81 LYS CA . 34716 1 656 . 1 . 1 55 55 LYS CB C 13 31.813 0.300 . . . . . . A 81 LYS CB . 34716 1 657 . 1 . 1 55 55 LYS CG C 13 24.913 0.300 . . . . . . A 81 LYS CG . 34716 1 658 . 1 . 1 55 55 LYS CD C 13 28.943 0.300 . . . . . . A 81 LYS CD . 34716 1 659 . 1 . 1 55 55 LYS CE C 13 41.742 0.300 . . . . . . A 81 LYS CE . 34716 1 660 . 1 . 1 55 55 LYS N N 15 126.955 0.300 . . . . . . A 81 LYS N . 34716 1 661 . 1 . 1 56 56 GLY H H 1 9.317 0.020 . . . . . . A 82 GLY H . 34716 1 662 . 1 . 1 56 56 GLY HA2 H 1 4.366 0.020 . . . . . . A 82 GLY HA2 . 34716 1 663 . 1 . 1 56 56 GLY HA3 H 1 3.911 0.020 . . . . . . A 82 GLY HA3 . 34716 1 664 . 1 . 1 56 56 GLY C C 13 174.111 0.300 . . . . . . A 82 GLY C . 34716 1 665 . 1 . 1 56 56 GLY CA C 13 44.690 0.300 . . . . . . A 82 GLY CA . 34716 1 666 . 1 . 1 56 56 GLY N N 15 114.292 0.300 . . . . . . A 82 GLY N . 34716 1 667 . 1 . 1 57 57 LYS H H 1 7.258 0.020 . . . . . . A 83 LYS H . 34716 1 668 . 1 . 1 57 57 LYS HA H 1 4.578 0.020 . . . . . . A 83 LYS HA . 34716 1 669 . 1 . 1 57 57 LYS HB2 H 1 2.003 0.020 . . . . . . A 83 LYS HB2 . 34716 1 670 . 1 . 1 57 57 LYS HB3 H 1 1.681 0.020 . . . . . . A 83 LYS HB3 . 34716 1 671 . 1 . 1 57 57 LYS HG2 H 1 1.196 0.020 . . . . . . A 83 LYS HG2 . 34716 1 672 . 1 . 1 57 57 LYS HG3 H 1 0.929 0.020 . . . . . . A 83 LYS HG3 . 34716 1 673 . 1 . 1 57 57 LYS HD2 H 1 1.443 0.020 . . . . . . A 83 LYS HD2 . 34716 1 674 . 1 . 1 57 57 LYS HD3 H 1 1.443 0.020 . . . . . . A 83 LYS HD3 . 34716 1 675 . 1 . 1 57 57 LYS HE2 H 1 2.792 0.020 . . . . . . A 83 LYS HE2 . 34716 1 676 . 1 . 1 57 57 LYS HE3 H 1 2.792 0.020 . . . . . . A 83 LYS HE3 . 34716 1 677 . 1 . 1 57 57 LYS C C 13 175.703 0.300 . . . . . . A 83 LYS C . 34716 1 678 . 1 . 1 57 57 LYS CA C 13 54.020 0.300 . . . . . . A 83 LYS CA . 34716 1 679 . 1 . 1 57 57 LYS CB C 13 31.397 0.300 . . . . . . A 83 LYS CB . 34716 1 680 . 1 . 1 57 57 LYS CG C 13 25.523 0.300 . . . . . . A 83 LYS CG . 34716 1 681 . 1 . 1 57 57 LYS CD C 13 29.086 0.300 . . . . . . A 83 LYS CD . 34716 1 682 . 1 . 1 57 57 LYS CE C 13 42.360 0.300 . . . . . . A 83 LYS CE . 34716 1 683 . 1 . 1 57 57 LYS N N 15 117.004 0.300 . . . . . . A 83 LYS N . 34716 1 684 . 1 . 1 58 58 GLU H H 1 8.653 0.020 . . . . . . A 84 GLU H . 34716 1 685 . 1 . 1 58 58 GLU HA H 1 4.754 0.020 . . . . . . A 84 GLU HA . 34716 1 686 . 1 . 1 58 58 GLU HB2 H 1 2.263 0.020 . . . . . . A 84 GLU HB2 . 34716 1 687 . 1 . 1 58 58 GLU HB3 H 1 1.754 0.020 . . . . . . A 84 GLU HB3 . 34716 1 688 . 1 . 1 58 58 GLU HG2 H 1 2.534 0.020 . . . . . . A 84 GLU HG2 . 34716 1 689 . 1 . 1 58 58 GLU HG3 H 1 2.534 0.020 . . . . . . A 84 GLU HG3 . 34716 1 690 . 1 . 1 58 58 GLU C C 13 176.140 0.300 . . . . . . A 84 GLU C . 34716 1 691 . 1 . 1 58 58 GLU CA C 13 59.173 0.300 . . . . . . A 84 GLU CA . 34716 1 692 . 1 . 1 58 58 GLU CB C 13 28.137 0.300 . . . . . . A 84 GLU CB . 34716 1 693 . 1 . 1 58 58 GLU CG C 13 36.920 0.300 . . . . . . A 84 GLU CG . 34716 1 694 . 1 . 1 58 58 GLU N N 15 117.280 0.300 . . . . . . A 84 GLU N . 34716 1 695 . 1 . 1 59 59 VAL H H 1 8.547 0.020 . . . . . . A 85 VAL H . 34716 1 696 . 1 . 1 59 59 VAL HA H 1 4.613 0.020 . . . . . . A 85 VAL HA . 34716 1 697 . 1 . 1 59 59 VAL HB H 1 1.984 0.020 . . . . . . A 85 VAL HB . 34716 1 698 . 1 . 1 59 59 VAL HG11 H 1 0.807 0.020 . . . . . . A 85 VAL HG11 . 34716 1 699 . 1 . 1 59 59 VAL HG12 H 1 0.807 0.020 . . . . . . A 85 VAL HG12 . 34716 1 700 . 1 . 1 59 59 VAL HG13 H 1 0.807 0.020 . . . . . . A 85 VAL HG13 . 34716 1 701 . 1 . 1 59 59 VAL HG21 H 1 0.914 0.020 . . . . . . A 85 VAL HG21 . 34716 1 702 . 1 . 1 59 59 VAL HG22 H 1 0.914 0.020 . . . . . . A 85 VAL HG22 . 34716 1 703 . 1 . 1 59 59 VAL HG23 H 1 0.914 0.020 . . . . . . A 85 VAL HG23 . 34716 1 704 . 1 . 1 59 59 VAL C C 13 174.560 0.300 . . . . . . A 85 VAL C . 34716 1 705 . 1 . 1 59 59 VAL CA C 13 61.501 0.300 . . . . . . A 85 VAL CA . 34716 1 706 . 1 . 1 59 59 VAL CB C 13 34.464 0.300 . . . . . . A 85 VAL CB . 34716 1 707 . 1 . 1 59 59 VAL CG1 C 13 21.035 0.300 . . . . . . A 85 VAL CG1 . 34716 1 708 . 1 . 1 59 59 VAL CG2 C 13 21.486 0.300 . . . . . . A 85 VAL CG2 . 34716 1 709 . 1 . 1 59 59 VAL N N 15 121.474 0.300 . . . . . . A 85 VAL N . 34716 1 710 . 1 . 1 60 60 ILE H H 1 8.679 0.020 . . . . . . A 86 ILE H . 34716 1 711 . 1 . 1 60 60 ILE HA H 1 4.709 0.020 . . . . . . A 86 ILE HA . 34716 1 712 . 1 . 1 60 60 ILE HB H 1 1.989 0.020 . . . . . . A 86 ILE HB . 34716 1 713 . 1 . 1 60 60 ILE HG12 H 1 1.040 0.020 . . . . . . A 86 ILE HG12 . 34716 1 714 . 1 . 1 60 60 ILE HG13 H 1 1.595 0.020 . . . . . . A 86 ILE HG13 . 34716 1 715 . 1 . 1 60 60 ILE HG21 H 1 0.782 0.020 . . . . . . A 86 ILE HG21 . 34716 1 716 . 1 . 1 60 60 ILE HG22 H 1 0.782 0.020 . . . . . . A 86 ILE HG22 . 34716 1 717 . 1 . 1 60 60 ILE HG23 H 1 0.782 0.020 . . . . . . A 86 ILE HG23 . 34716 1 718 . 1 . 1 60 60 ILE HD11 H 1 0.816 0.020 . . . . . . A 86 ILE HD11 . 34716 1 719 . 1 . 1 60 60 ILE HD12 H 1 0.816 0.020 . . . . . . A 86 ILE HD12 . 34716 1 720 . 1 . 1 60 60 ILE HD13 H 1 0.816 0.020 . . . . . . A 86 ILE HD13 . 34716 1 721 . 1 . 1 60 60 ILE C C 13 174.602 0.300 . . . . . . A 86 ILE C . 34716 1 722 . 1 . 1 60 60 ILE CA C 13 59.889 0.300 . . . . . . A 86 ILE CA . 34716 1 723 . 1 . 1 60 60 ILE CB C 13 40.407 0.300 . . . . . . A 86 ILE CB . 34716 1 724 . 1 . 1 60 60 ILE CG1 C 13 27.814 0.300 . . . . . . A 86 ILE CG1 . 34716 1 725 . 1 . 1 60 60 ILE CG2 C 13 16.942 0.300 . . . . . . A 86 ILE CG2 . 34716 1 726 . 1 . 1 60 60 ILE CD1 C 13 14.026 0.300 . . . . . . A 86 ILE CD1 . 34716 1 727 . 1 . 1 60 60 ILE N N 15 126.497 0.300 . . . . . . A 86 ILE N . 34716 1 728 . 1 . 1 61 61 GLU H H 1 9.303 0.020 . . . . . . A 87 GLU H . 34716 1 729 . 1 . 1 61 61 GLU HA H 1 5.475 0.020 . . . . . . A 87 GLU HA . 34716 1 730 . 1 . 1 61 61 GLU HB2 H 1 1.953 0.020 . . . . . . A 87 GLU HB2 . 34716 1 731 . 1 . 1 61 61 GLU HB3 H 1 1.953 0.020 . . . . . . A 87 GLU HB3 . 34716 1 732 . 1 . 1 61 61 GLU HG2 H 1 2.193 0.020 . . . . . . A 87 GLU HG2 . 34716 1 733 . 1 . 1 61 61 GLU HG3 H 1 1.880 0.020 . . . . . . A 87 GLU HG3 . 34716 1 734 . 1 . 1 61 61 GLU C C 13 174.881 0.300 . . . . . . A 87 GLU C . 34716 1 735 . 1 . 1 61 61 GLU CA C 13 54.744 0.300 . . . . . . A 87 GLU CA . 34716 1 736 . 1 . 1 61 61 GLU CB C 13 33.298 0.300 . . . . . . A 87 GLU CB . 34716 1 737 . 1 . 1 61 61 GLU CG C 13 38.236 0.300 . . . . . . A 87 GLU CG . 34716 1 738 . 1 . 1 61 61 GLU N N 15 127.812 0.300 . . . . . . A 87 GLU N . 34716 1 739 . 1 . 1 62 62 GLY H H 1 9.335 0.020 . . . . . . A 88 GLY H . 34716 1 740 . 1 . 1 62 62 GLY HA2 H 1 5.520 0.020 . . . . . . A 88 GLY HA2 . 34716 1 741 . 1 . 1 62 62 GLY HA3 H 1 2.934 0.020 . . . . . . A 88 GLY HA3 . 34716 1 742 . 1 . 1 62 62 GLY C C 13 170.450 0.300 . . . . . . A 88 GLY C . 34716 1 743 . 1 . 1 62 62 GLY CA C 13 43.992 0.300 . . . . . . A 88 GLY CA . 34716 1 744 . 1 . 1 62 62 GLY N N 15 108.987 0.300 . . . . . . A 88 GLY N . 34716 1 745 . 1 . 1 63 63 PHE H H 1 9.116 0.020 . . . . . . A 89 PHE H . 34716 1 746 . 1 . 1 63 63 PHE HA H 1 5.518 0.020 . . . . . . A 89 PHE HA . 34716 1 747 . 1 . 1 63 63 PHE HB2 H 1 3.372 0.020 . . . . . . A 89 PHE HB2 . 34716 1 748 . 1 . 1 63 63 PHE HB3 H 1 2.960 0.020 . . . . . . A 89 PHE HB3 . 34716 1 749 . 1 . 1 63 63 PHE HD1 H 1 7.294 0.020 . . . . . . A 89 PHE HD1 . 34716 1 750 . 1 . 1 63 63 PHE HD2 H 1 7.294 0.020 . . . . . . A 89 PHE HD2 . 34716 1 751 . 1 . 1 63 63 PHE HE1 H 1 7.235 0.020 . . . . . . A 89 PHE HE1 . 34716 1 752 . 1 . 1 63 63 PHE HE2 H 1 7.235 0.020 . . . . . . A 89 PHE HE2 . 34716 1 753 . 1 . 1 63 63 PHE C C 13 175.638 0.300 . . . . . . A 89 PHE C . 34716 1 754 . 1 . 1 63 63 PHE CA C 13 56.025 0.300 . . . . . . A 89 PHE CA . 34716 1 755 . 1 . 1 63 63 PHE CB C 13 41.686 0.300 . . . . . . A 89 PHE CB . 34716 1 756 . 1 . 1 63 63 PHE CD1 C 13 132.461 0.300 . . . . . . A 89 PHE CD1 . 34716 1 757 . 1 . 1 63 63 PHE CD2 C 13 132.461 0.300 . . . . . . A 89 PHE CD2 . 34716 1 758 . 1 . 1 63 63 PHE N N 15 119.511 0.300 . . . . . . A 89 PHE N . 34716 1 759 . 1 . 1 64 64 GLY H H 1 8.810 0.020 . . . . . . A 90 GLY H . 34716 1 760 . 1 . 1 64 64 GLY HA2 H 1 4.513 0.020 . . . . . . A 90 GLY HA2 . 34716 1 761 . 1 . 1 64 64 GLY HA3 H 1 3.851 0.020 . . . . . . A 90 GLY HA3 . 34716 1 762 . 1 . 1 64 64 GLY C C 13 170.166 0.300 . . . . . . A 90 GLY C . 34716 1 763 . 1 . 1 64 64 GLY CA C 13 45.616 0.300 . . . . . . A 90 GLY CA . 34716 1 764 . 1 . 1 64 64 GLY N N 15 110.635 0.300 . . . . . . A 90 GLY N . 34716 1 765 . 1 . 1 65 65 ASN H H 1 8.841 0.020 . . . . . . A 91 ASN H . 34716 1 766 . 1 . 1 65 65 ASN HA H 1 5.380 0.020 . . . . . . A 91 ASN HA . 34716 1 767 . 1 . 1 65 65 ASN HB2 H 1 2.929 0.020 . . . . . . A 91 ASN HB2 . 34716 1 768 . 1 . 1 65 65 ASN HB3 H 1 2.523 0.020 . . . . . . A 91 ASN HB3 . 34716 1 769 . 1 . 1 65 65 ASN HD21 H 1 7.658 0.020 . . . . . . A 91 ASN HD21 . 34716 1 770 . 1 . 1 65 65 ASN HD22 H 1 6.801 0.020 . . . . . . A 91 ASN HD22 . 34716 1 771 . 1 . 1 65 65 ASN C C 13 172.420 0.300 . . . . . . A 91 ASN C . 34716 1 772 . 1 . 1 65 65 ASN CA C 13 50.672 0.300 . . . . . . A 91 ASN CA . 34716 1 773 . 1 . 1 65 65 ASN CB C 13 39.728 0.300 . . . . . . A 91 ASN CB . 34716 1 774 . 1 . 1 65 65 ASN N N 15 116.742 0.300 . . . . . . A 91 ASN N . 34716 1 775 . 1 . 1 65 65 ASN ND2 N 15 112.462 0.300 . . . . . . A 91 ASN ND2 . 34716 1 776 . 1 . 1 66 66 PRO HA H 1 4.423 0.020 . . . . . . A 92 PRO HA . 34716 1 777 . 1 . 1 66 66 PRO HB2 H 1 2.173 0.020 . . . . . . A 92 PRO HB2 . 34716 1 778 . 1 . 1 66 66 PRO HB3 H 1 2.370 0.020 . . . . . . A 92 PRO HB3 . 34716 1 779 . 1 . 1 66 66 PRO HG2 H 1 1.830 0.020 . . . . . . A 92 PRO HG2 . 34716 1 780 . 1 . 1 66 66 PRO HG3 H 1 1.594 0.020 . . . . . . A 92 PRO HG3 . 34716 1 781 . 1 . 1 66 66 PRO HD2 H 1 3.516 0.020 . . . . . . A 92 PRO HD2 . 34716 1 782 . 1 . 1 66 66 PRO HD3 H 1 3.477 0.020 . . . . . . A 92 PRO HD3 . 34716 1 783 . 1 . 1 66 66 PRO C C 13 178.316 0.300 . . . . . . A 92 PRO C . 34716 1 784 . 1 . 1 66 66 PRO CA C 13 63.195 0.300 . . . . . . A 92 PRO CA . 34716 1 785 . 1 . 1 66 66 PRO CB C 13 33.060 0.300 . . . . . . A 92 PRO CB . 34716 1 786 . 1 . 1 66 66 PRO CG C 13 23.019 0.300 . . . . . . A 92 PRO CG . 34716 1 787 . 1 . 1 66 66 PRO CD C 13 50.278 0.300 . . . . . . A 92 PRO CD . 34716 1 788 . 1 . 1 67 67 ALA H H 1 8.497 0.020 . . . . . . A 93 ALA H . 34716 1 789 . 1 . 1 67 67 ALA HA H 1 4.822 0.020 . . . . . . A 93 ALA HA . 34716 1 790 . 1 . 1 67 67 ALA HB1 H 1 1.245 0.020 . . . . . . A 93 ALA HB1 . 34716 1 791 . 1 . 1 67 67 ALA HB2 H 1 1.245 0.020 . . . . . . A 93 ALA HB2 . 34716 1 792 . 1 . 1 67 67 ALA HB3 H 1 1.245 0.020 . . . . . . A 93 ALA HB3 . 34716 1 793 . 1 . 1 67 67 ALA C C 13 177.232 0.300 . . . . . . A 93 ALA C . 34716 1 794 . 1 . 1 67 67 ALA CA C 13 52.142 0.300 . . . . . . A 93 ALA CA . 34716 1 795 . 1 . 1 67 67 ALA CB C 13 18.133 0.300 . . . . . . A 93 ALA CB . 34716 1 796 . 1 . 1 67 67 ALA N N 15 120.390 0.300 . . . . . . A 93 ALA N . 34716 1 797 . 1 . 1 68 68 THR H H 1 8.950 0.020 . . . . . . A 94 THR H . 34716 1 798 . 1 . 1 68 68 THR HA H 1 5.342 0.020 . . . . . . A 94 THR HA . 34716 1 799 . 1 . 1 68 68 THR HB H 1 4.490 0.020 . . . . . . A 94 THR HB . 34716 1 800 . 1 . 1 68 68 THR HG21 H 1 1.110 0.020 . . . . . . A 94 THR HG21 . 34716 1 801 . 1 . 1 68 68 THR HG22 H 1 1.110 0.020 . . . . . . A 94 THR HG22 . 34716 1 802 . 1 . 1 68 68 THR HG23 H 1 1.110 0.020 . . . . . . A 94 THR HG23 . 34716 1 803 . 1 . 1 68 68 THR C C 13 172.199 0.300 . . . . . . A 94 THR C . 34716 1 804 . 1 . 1 68 68 THR CA C 13 60.265 0.300 . . . . . . A 94 THR CA . 34716 1 805 . 1 . 1 68 68 THR CB C 13 72.147 0.300 . . . . . . A 94 THR CB . 34716 1 806 . 1 . 1 68 68 THR CG2 C 13 21.157 0.300 . . . . . . A 94 THR CG2 . 34716 1 807 . 1 . 1 68 68 THR N N 15 108.472 0.300 . . . . . . A 94 THR N . 34716 1 808 . 1 . 1 69 69 PHE H H 1 8.738 0.020 . . . . . . A 95 PHE H . 34716 1 809 . 1 . 1 69 69 PHE HA H 1 5.143 0.020 . . . . . . A 95 PHE HA . 34716 1 810 . 1 . 1 69 69 PHE HB2 H 1 3.105 0.020 . . . . . . A 95 PHE HB2 . 34716 1 811 . 1 . 1 69 69 PHE HB3 H 1 2.174 0.020 . . . . . . A 95 PHE HB3 . 34716 1 812 . 1 . 1 69 69 PHE HD1 H 1 6.580 0.020 . . . . . . A 95 PHE HD1 . 34716 1 813 . 1 . 1 69 69 PHE HD2 H 1 6.580 0.020 . . . . . . A 95 PHE HD2 . 34716 1 814 . 1 . 1 69 69 PHE HE1 H 1 6.593 0.020 . . . . . . A 95 PHE HE1 . 34716 1 815 . 1 . 1 69 69 PHE HE2 H 1 6.593 0.020 . . . . . . A 95 PHE HE2 . 34716 1 816 . 1 . 1 69 69 PHE C C 13 172.476 0.300 . . . . . . A 95 PHE C . 34716 1 817 . 1 . 1 69 69 PHE CA C 13 56.416 0.300 . . . . . . A 95 PHE CA . 34716 1 818 . 1 . 1 69 69 PHE CB C 13 43.999 0.300 . . . . . . A 95 PHE CB . 34716 1 819 . 1 . 1 69 69 PHE CD1 C 13 129.944 0.300 . . . . . . A 95 PHE CD1 . 34716 1 820 . 1 . 1 69 69 PHE CD2 C 13 129.944 0.300 . . . . . . A 95 PHE CD2 . 34716 1 821 . 1 . 1 69 69 PHE N N 15 121.347 0.300 . . . . . . A 95 PHE N . 34716 1 822 . 1 . 1 70 70 TYR H H 1 7.772 0.020 . . . . . . A 96 TYR H . 34716 1 823 . 1 . 1 70 70 TYR HA H 1 5.089 0.020 . . . . . . A 96 TYR HA . 34716 1 824 . 1 . 1 70 70 TYR HB2 H 1 2.882 0.020 . . . . . . A 96 TYR HB2 . 34716 1 825 . 1 . 1 70 70 TYR HB3 H 1 2.686 0.020 . . . . . . A 96 TYR HB3 . 34716 1 826 . 1 . 1 70 70 TYR HD1 H 1 7.027 0.020 . . . . . . A 96 TYR HD1 . 34716 1 827 . 1 . 1 70 70 TYR HD2 H 1 7.027 0.020 . . . . . . A 96 TYR HD2 . 34716 1 828 . 1 . 1 70 70 TYR HE1 H 1 6.624 0.020 . . . . . . A 96 TYR HE1 . 34716 1 829 . 1 . 1 70 70 TYR HE2 H 1 6.624 0.020 . . . . . . A 96 TYR HE2 . 34716 1 830 . 1 . 1 70 70 TYR C C 13 172.143 0.300 . . . . . . A 96 TYR C . 34716 1 831 . 1 . 1 70 70 TYR CA C 13 56.040 0.300 . . . . . . A 96 TYR CA . 34716 1 832 . 1 . 1 70 70 TYR CB C 13 42.965 0.300 . . . . . . A 96 TYR CB . 34716 1 833 . 1 . 1 70 70 TYR CD1 C 13 133.330 0.300 . . . . . . A 96 TYR CD1 . 34716 1 834 . 1 . 1 70 70 TYR CD2 C 13 133.330 0.300 . . . . . . A 96 TYR CD2 . 34716 1 835 . 1 . 1 70 70 TYR CE1 C 13 117.711 0.300 . . . . . . A 96 TYR CE1 . 34716 1 836 . 1 . 1 70 70 TYR CE2 C 13 117.711 0.300 . . . . . . A 96 TYR CE2 . 34716 1 837 . 1 . 1 70 70 TYR N N 15 132.436 0.300 . . . . . . A 96 TYR N . 34716 1 838 . 1 . 1 71 71 GLN H H 1 7.418 0.020 . . . . . . A 97 GLN H . 34716 1 839 . 1 . 1 71 71 GLN HA H 1 3.980 0.020 . . . . . . A 97 GLN HA . 34716 1 840 . 1 . 1 71 71 GLN HB2 H 1 2.085 0.020 . . . . . . A 97 GLN HB2 . 34716 1 841 . 1 . 1 71 71 GLN HB3 H 1 1.861 0.020 . . . . . . A 97 GLN HB3 . 34716 1 842 . 1 . 1 71 71 GLN HG2 H 1 2.149 0.020 . . . . . . A 97 GLN HG2 . 34716 1 843 . 1 . 1 71 71 GLN HG3 H 1 2.149 0.020 . . . . . . A 97 GLN HG3 . 34716 1 844 . 1 . 1 71 71 GLN HE21 H 1 7.066 0.020 . . . . . . A 97 GLN HE21 . 34716 1 845 . 1 . 1 71 71 GLN HE22 H 1 8.457 0.020 . . . . . . A 97 GLN HE22 . 34716 1 846 . 1 . 1 71 71 GLN C C 13 173.228 0.300 . . . . . . A 97 GLN C . 34716 1 847 . 1 . 1 71 71 GLN CA C 13 55.627 0.300 . . . . . . A 97 GLN CA . 34716 1 848 . 1 . 1 71 71 GLN CB C 13 31.680 0.300 . . . . . . A 97 GLN CB . 34716 1 849 . 1 . 1 71 71 GLN CG C 13 33.509 0.300 . . . . . . A 97 GLN CG . 34716 1 850 . 1 . 1 71 71 GLN N N 15 123.436 0.300 . . . . . . A 97 GLN N . 34716 1 851 . 1 . 1 71 71 GLN NE2 N 15 109.513 0.300 . . . . . . A 97 GLN NE2 . 34716 1 852 . 1 . 1 72 72 MET H H 1 8.342 0.020 . . . . . . A 98 MET H . 34716 1 853 . 1 . 1 72 72 MET HA H 1 4.592 0.020 . . . . . . A 98 MET HA . 34716 1 854 . 1 . 1 72 72 MET HB2 H 1 2.451 0.020 . . . . . . A 98 MET HB2 . 34716 1 855 . 1 . 1 72 72 MET HB3 H 1 2.071 0.020 . . . . . . A 98 MET HB3 . 34716 1 856 . 1 . 1 72 72 MET HG2 H 1 2.650 0.020 . . . . . . A 98 MET HG2 . 34716 1 857 . 1 . 1 72 72 MET HG3 H 1 2.593 0.020 . . . . . . A 98 MET HG3 . 34716 1 858 . 1 . 1 72 72 MET HE1 H 1 1.930 0.020 . . . . . . A 98 MET HE1 . 34716 1 859 . 1 . 1 72 72 MET HE2 H 1 1.930 0.020 . . . . . . A 98 MET HE2 . 34716 1 860 . 1 . 1 72 72 MET HE3 H 1 1.930 0.020 . . . . . . A 98 MET HE3 . 34716 1 861 . 1 . 1 72 72 MET C C 13 175.490 0.300 . . . . . . A 98 MET C . 34716 1 862 . 1 . 1 72 72 MET CA C 13 54.044 0.300 . . . . . . A 98 MET CA . 34716 1 863 . 1 . 1 72 72 MET CB C 13 31.431 0.300 . . . . . . A 98 MET CB . 34716 1 864 . 1 . 1 72 72 MET CG C 13 31.651 0.300 . . . . . . A 98 MET CG . 34716 1 865 . 1 . 1 72 72 MET CE C 13 17.028 0.300 . . . . . . A 98 MET CE . 34716 1 866 . 1 . 1 72 72 MET N N 15 124.052 0.300 . . . . . . A 98 MET N . 34716 1 867 . 1 . 1 73 73 GLN H H 1 7.915 0.020 . . . . . . A 99 GLN H . 34716 1 868 . 1 . 1 73 73 GLN HA H 1 4.329 0.020 . . . . . . A 99 GLN HA . 34716 1 869 . 1 . 1 73 73 GLN HB2 H 1 2.686 0.020 . . . . . . A 99 GLN HB2 . 34716 1 870 . 1 . 1 73 73 GLN HB3 H 1 2.082 0.020 . . . . . . A 99 GLN HB3 . 34716 1 871 . 1 . 1 73 73 GLN HG2 H 1 2.456 0.020 . . . . . . A 99 GLN HG2 . 34716 1 872 . 1 . 1 73 73 GLN HG3 H 1 1.936 0.020 . . . . . . A 99 GLN HG3 . 34716 1 873 . 1 . 1 73 73 GLN HE21 H 1 7.230 0.020 . . . . . . A 99 GLN HE21 . 34716 1 874 . 1 . 1 73 73 GLN HE22 H 1 7.070 0.020 . . . . . . A 99 GLN HE22 . 34716 1 875 . 1 . 1 73 73 GLN C C 13 178.053 0.300 . . . . . . A 99 GLN C . 34716 1 876 . 1 . 1 73 73 GLN CA C 13 56.025 0.300 . . . . . . A 99 GLN CA . 34716 1 877 . 1 . 1 73 73 GLN CB C 13 29.816 0.300 . . . . . . A 99 GLN CB . 34716 1 878 . 1 . 1 73 73 GLN CG C 13 35.913 0.300 . . . . . . A 99 GLN CG . 34716 1 879 . 1 . 1 73 73 GLN N N 15 124.097 0.300 . . . . . . A 99 GLN N . 34716 1 880 . 1 . 1 73 73 GLN NE2 N 15 112.224 0.300 . . . . . . A 99 GLN NE2 . 34716 1 881 . 1 . 1 74 74 ASP H H 1 9.172 0.020 . . . . . . A 100 ASP H . 34716 1 882 . 1 . 1 74 74 ASP HA H 1 4.352 0.020 . . . . . . A 100 ASP HA . 34716 1 883 . 1 . 1 74 74 ASP HB2 H 1 2.711 0.020 . . . . . . A 100 ASP HB2 . 34716 1 884 . 1 . 1 74 74 ASP HB3 H 1 2.646 0.020 . . . . . . A 100 ASP HB3 . 34716 1 885 . 1 . 1 74 74 ASP C C 13 176.370 0.300 . . . . . . A 100 ASP C . 34716 1 886 . 1 . 1 74 74 ASP CA C 13 56.697 0.300 . . . . . . A 100 ASP CA . 34716 1 887 . 1 . 1 74 74 ASP CB C 13 40.141 0.300 . . . . . . A 100 ASP CB . 34716 1 888 . 1 . 1 74 74 ASP N N 15 122.161 0.300 . . . . . . A 100 ASP N . 34716 1 889 . 1 . 1 75 75 ASN H H 1 7.664 0.020 . . . . . . A 101 ASN H . 34716 1 890 . 1 . 1 75 75 ASN HA H 1 4.510 0.020 . . . . . . A 101 ASN HA . 34716 1 891 . 1 . 1 75 75 ASN HB2 H 1 3.130 0.020 . . . . . . A 101 ASN HB2 . 34716 1 892 . 1 . 1 75 75 ASN HB3 H 1 2.749 0.020 . . . . . . A 101 ASN HB3 . 34716 1 893 . 1 . 1 75 75 ASN HD21 H 1 7.492 0.020 . . . . . . A 101 ASN HD21 . 34716 1 894 . 1 . 1 75 75 ASN HD22 H 1 6.514 0.020 . . . . . . A 101 ASN HD22 . 34716 1 895 . 1 . 1 75 75 ASN C C 13 176.353 0.300 . . . . . . A 101 ASN C . 34716 1 896 . 1 . 1 75 75 ASN CA C 13 52.975 0.300 . . . . . . A 101 ASN CA . 34716 1 897 . 1 . 1 75 75 ASN CB C 13 37.277 0.300 . . . . . . A 101 ASN CB . 34716 1 898 . 1 . 1 75 75 ASN N N 15 114.805 0.300 . . . . . . A 101 ASN N . 34716 1 899 . 1 . 1 75 75 ASN ND2 N 15 109.298 0.300 . . . . . . A 101 ASN ND2 . 34716 1 900 . 1 . 1 76 76 GLY H H 1 8.233 0.020 . . . . . . A 102 GLY H . 34716 1 901 . 1 . 1 76 76 GLY HA2 H 1 4.159 0.020 . . . . . . A 102 GLY HA2 . 34716 1 902 . 1 . 1 76 76 GLY HA3 H 1 3.782 0.020 . . . . . . A 102 GLY HA3 . 34716 1 903 . 1 . 1 76 76 GLY C C 13 173.750 0.300 . . . . . . A 102 GLY C . 34716 1 904 . 1 . 1 76 76 GLY CA C 13 45.621 0.300 . . . . . . A 102 GLY CA . 34716 1 905 . 1 . 1 76 76 GLY N N 15 107.538 0.300 . . . . . . A 102 GLY N . 34716 1 906 . 1 . 1 77 77 LYS H H 1 7.766 0.020 . . . . . . A 103 LYS H . 34716 1 907 . 1 . 1 77 77 LYS HA H 1 4.810 0.020 . . . . . . A 103 LYS HA . 34716 1 908 . 1 . 1 77 77 LYS HB2 H 1 1.814 0.020 . . . . . . A 103 LYS HB2 . 34716 1 909 . 1 . 1 77 77 LYS HB3 H 1 1.748 0.020 . . . . . . A 103 LYS HB3 . 34716 1 910 . 1 . 1 77 77 LYS HG2 H 1 1.299 0.020 . . . . . . A 103 LYS HG2 . 34716 1 911 . 1 . 1 77 77 LYS HG3 H 1 1.409 0.020 . . . . . . A 103 LYS HG3 . 34716 1 912 . 1 . 1 77 77 LYS HD2 H 1 1.634 0.020 . . . . . . A 103 LYS HD2 . 34716 1 913 . 1 . 1 77 77 LYS HD3 H 1 1.634 0.020 . . . . . . A 103 LYS HD3 . 34716 1 914 . 1 . 1 77 77 LYS HE2 H 1 2.919 0.020 . . . . . . A 103 LYS HE2 . 34716 1 915 . 1 . 1 77 77 LYS HE3 H 1 2.919 0.020 . . . . . . A 103 LYS HE3 . 34716 1 916 . 1 . 1 77 77 LYS C C 13 174.006 0.300 . . . . . . A 103 LYS C . 34716 1 917 . 1 . 1 77 77 LYS CA C 13 52.212 0.300 . . . . . . A 103 LYS CA . 34716 1 918 . 1 . 1 77 77 LYS CB C 13 33.193 0.300 . . . . . . A 103 LYS CB . 34716 1 919 . 1 . 1 77 77 LYS CG C 13 24.975 0.300 . . . . . . A 103 LYS CG . 34716 1 920 . 1 . 1 77 77 LYS CD C 13 29.079 0.300 . . . . . . A 103 LYS CD . 34716 1 921 . 1 . 1 77 77 LYS CE C 13 42.626 0.300 . . . . . . A 103 LYS CE . 34716 1 922 . 1 . 1 77 77 LYS N N 15 121.246 0.300 . . . . . . A 103 LYS N . 34716 1 923 . 1 . 1 78 78 PRO HA H 1 4.979 0.020 . . . . . . A 104 PRO HA . 34716 1 924 . 1 . 1 78 78 PRO HB2 H 1 1.447 0.020 . . . . . . A 104 PRO HB2 . 34716 1 925 . 1 . 1 78 78 PRO HB3 H 1 1.447 0.020 . . . . . . A 104 PRO HB3 . 34716 1 926 . 1 . 1 78 78 PRO HG2 H 1 2.134 0.020 . . . . . . A 104 PRO HG2 . 34716 1 927 . 1 . 1 78 78 PRO HG3 H 1 1.987 0.020 . . . . . . A 104 PRO HG3 . 34716 1 928 . 1 . 1 78 78 PRO HD2 H 1 3.699 0.020 . . . . . . A 104 PRO HD2 . 34716 1 929 . 1 . 1 78 78 PRO HD3 H 1 3.699 0.020 . . . . . . A 104 PRO HD3 . 34716 1 930 . 1 . 1 78 78 PRO C C 13 177.323 0.300 . . . . . . A 104 PRO C . 34716 1 931 . 1 . 1 78 78 PRO CA C 13 62.441 0.300 . . . . . . A 104 PRO CA . 34716 1 932 . 1 . 1 78 78 PRO CB C 13 32.912 0.300 . . . . . . A 104 PRO CB . 34716 1 933 . 1 . 1 78 78 PRO CG C 13 26.689 0.300 . . . . . . A 104 PRO CG . 34716 1 934 . 1 . 1 78 78 PRO CD C 13 50.382 0.300 . . . . . . A 104 PRO CD . 34716 1 935 . 1 . 1 79 79 VAL H H 1 8.746 0.020 . . . . . . A 105 VAL H . 34716 1 936 . 1 . 1 79 79 VAL HA H 1 4.628 0.020 . . . . . . A 105 VAL HA . 34716 1 937 . 1 . 1 79 79 VAL HB H 1 1.633 0.020 . . . . . . A 105 VAL HB . 34716 1 938 . 1 . 1 79 79 VAL HG11 H 1 0.564 0.020 . . . . . . A 105 VAL HG11 . 34716 1 939 . 1 . 1 79 79 VAL HG12 H 1 0.564 0.020 . . . . . . A 105 VAL HG12 . 34716 1 940 . 1 . 1 79 79 VAL HG13 H 1 0.564 0.020 . . . . . . A 105 VAL HG13 . 34716 1 941 . 1 . 1 79 79 VAL HG21 H 1 0.605 0.020 . . . . . . A 105 VAL HG21 . 34716 1 942 . 1 . 1 79 79 VAL HG22 H 1 0.605 0.020 . . . . . . A 105 VAL HG22 . 34716 1 943 . 1 . 1 79 79 VAL HG23 H 1 0.605 0.020 . . . . . . A 105 VAL HG23 . 34716 1 944 . 1 . 1 79 79 VAL C C 13 172.958 0.300 . . . . . . A 105 VAL C . 34716 1 945 . 1 . 1 79 79 VAL CA C 13 60.085 0.300 . . . . . . A 105 VAL CA . 34716 1 946 . 1 . 1 79 79 VAL CB C 13 33.813 0.300 . . . . . . A 105 VAL CB . 34716 1 947 . 1 . 1 79 79 VAL CG1 C 13 20.458 0.300 . . . . . . A 105 VAL CG1 . 34716 1 948 . 1 . 1 79 79 VAL CG2 C 13 21.506 0.300 . . . . . . A 105 VAL CG2 . 34716 1 949 . 1 . 1 79 79 VAL N N 15 121.852 0.300 . . . . . . A 105 VAL N . 34716 1 950 . 1 . 1 80 80 LYS H H 1 7.981 0.020 . . . . . . A 106 LYS H . 34716 1 951 . 1 . 1 80 80 LYS HA H 1 5.329 0.020 . . . . . . A 106 LYS HA . 34716 1 952 . 1 . 1 80 80 LYS HB2 H 1 1.956 0.020 . . . . . . A 106 LYS HB2 . 34716 1 953 . 1 . 1 80 80 LYS HB3 H 1 1.702 0.020 . . . . . . A 106 LYS HB3 . 34716 1 954 . 1 . 1 80 80 LYS HG2 H 1 1.189 0.020 . . . . . . A 106 LYS HG2 . 34716 1 955 . 1 . 1 80 80 LYS HG3 H 1 1.189 0.020 . . . . . . A 106 LYS HG3 . 34716 1 956 . 1 . 1 80 80 LYS HD2 H 1 1.425 0.020 . . . . . . A 106 LYS HD2 . 34716 1 957 . 1 . 1 80 80 LYS HD3 H 1 1.330 0.020 . . . . . . A 106 LYS HD3 . 34716 1 958 . 1 . 1 80 80 LYS HE2 H 1 2.838 0.020 . . . . . . A 106 LYS HE2 . 34716 1 959 . 1 . 1 80 80 LYS HE3 H 1 2.838 0.020 . . . . . . A 106 LYS HE3 . 34716 1 960 . 1 . 1 80 80 LYS C C 13 175.699 0.300 . . . . . . A 106 LYS C . 34716 1 961 . 1 . 1 80 80 LYS CA C 13 54.189 0.300 . . . . . . A 106 LYS CA . 34716 1 962 . 1 . 1 80 80 LYS CB C 13 36.137 0.300 . . . . . . A 106 LYS CB . 34716 1 963 . 1 . 1 80 80 LYS CG C 13 23.873 0.300 . . . . . . A 106 LYS CG . 34716 1 964 . 1 . 1 80 80 LYS CD C 13 29.230 0.300 . . . . . . A 106 LYS CD . 34716 1 965 . 1 . 1 80 80 LYS CE C 13 41.997 0.300 . . . . . . A 106 LYS CE . 34716 1 966 . 1 . 1 80 80 LYS N N 15 121.851 0.300 . . . . . . A 106 LYS N . 34716 1 967 . 1 . 1 81 81 GLY H H 1 9.443 0.020 . . . . . . A 107 GLY H . 34716 1 968 . 1 . 1 81 81 GLY HA2 H 1 5.525 0.020 . . . . . . A 107 GLY HA2 . 34716 1 969 . 1 . 1 81 81 GLY HA3 H 1 3.532 0.020 . . . . . . A 107 GLY HA3 . 34716 1 970 . 1 . 1 81 81 GLY C C 13 172.508 0.300 . . . . . . A 107 GLY C . 34716 1 971 . 1 . 1 81 81 GLY CA C 13 44.670 0.300 . . . . . . A 107 GLY CA . 34716 1 972 . 1 . 1 81 81 GLY N N 15 108.870 0.300 . . . . . . A 107 GLY N . 34716 1 973 . 1 . 1 82 82 ARG H H 1 9.124 0.020 . . . . . . A 108 ARG H . 34716 1 974 . 1 . 1 82 82 ARG HA H 1 5.459 0.020 . . . . . . A 108 ARG HA . 34716 1 975 . 1 . 1 82 82 ARG HB2 H 1 1.953 0.020 . . . . . . A 108 ARG HB2 . 34716 1 976 . 1 . 1 82 82 ARG HB3 H 1 1.615 0.020 . . . . . . A 108 ARG HB3 . 34716 1 977 . 1 . 1 82 82 ARG HG2 H 1 1.722 0.020 . . . . . . A 108 ARG HG2 . 34716 1 978 . 1 . 1 82 82 ARG HG3 H 1 1.565 0.020 . . . . . . A 108 ARG HG3 . 34716 1 979 . 1 . 1 82 82 ARG HD2 H 1 3.072 0.020 . . . . . . A 108 ARG HD2 . 34716 1 980 . 1 . 1 82 82 ARG HD3 H 1 3.072 0.020 . . . . . . A 108 ARG HD3 . 34716 1 981 . 1 . 1 82 82 ARG C C 13 173.284 0.300 . . . . . . A 108 ARG C . 34716 1 982 . 1 . 1 82 82 ARG CA C 13 54.672 0.300 . . . . . . A 108 ARG CA . 34716 1 983 . 1 . 1 82 82 ARG CB C 13 33.427 0.300 . . . . . . A 108 ARG CB . 34716 1 984 . 1 . 1 82 82 ARG CG C 13 26.964 0.300 . . . . . . A 108 ARG CG . 34716 1 985 . 1 . 1 82 82 ARG CD C 13 43.588 0.300 . . . . . . A 108 ARG CD . 34716 1 986 . 1 . 1 82 82 ARG N N 15 119.534 0.300 . . . . . . A 108 ARG N . 34716 1 987 . 1 . 1 83 83 ALA H H 1 8.468 0.020 . . . . . . A 109 ALA H . 34716 1 988 . 1 . 1 83 83 ALA HA H 1 4.585 0.020 . . . . . . A 109 ALA HA . 34716 1 989 . 1 . 1 83 83 ALA HB1 H 1 1.470 0.020 . . . . . . A 109 ALA HB1 . 34716 1 990 . 1 . 1 83 83 ALA HB2 H 1 1.470 0.020 . . . . . . A 109 ALA HB2 . 34716 1 991 . 1 . 1 83 83 ALA HB3 H 1 1.470 0.020 . . . . . . A 109 ALA HB3 . 34716 1 992 . 1 . 1 83 83 ALA C C 13 175.859 0.300 . . . . . . A 109 ALA C . 34716 1 993 . 1 . 1 83 83 ALA CA C 13 52.250 0.300 . . . . . . A 109 ALA CA . 34716 1 994 . 1 . 1 83 83 ALA CB C 13 23.033 0.300 . . . . . . A 109 ALA CB . 34716 1 995 . 1 . 1 83 83 ALA N N 15 119.500 0.300 . . . . . . A 109 ALA N . 34716 1 996 . 1 . 1 84 84 SER H H 1 9.169 0.020 . . . . . . A 110 SER H . 34716 1 997 . 1 . 1 84 84 SER HA H 1 5.007 0.020 . . . . . . A 110 SER HA . 34716 1 998 . 1 . 1 84 84 SER HB2 H 1 4.236 0.020 . . . . . . A 110 SER HB2 . 34716 1 999 . 1 . 1 84 84 SER HB3 H 1 4.236 0.020 . . . . . . A 110 SER HB3 . 34716 1 1000 . 1 . 1 84 84 SER C C 13 175.864 0.300 . . . . . . A 110 SER C . 34716 1 1001 . 1 . 1 84 84 SER CA C 13 61.152 0.300 . . . . . . A 110 SER CA . 34716 1 1002 . 1 . 1 84 84 SER CB C 13 63.480 0.300 . . . . . . A 110 SER CB . 34716 1 1003 . 1 . 1 84 84 SER N N 15 117.113 0.300 . . . . . . A 110 SER N . 34716 1 1004 . 1 . 1 85 85 LYS HA H 1 5.203 0.020 . . . . . . A 111 LYS HA . 34716 1 1005 . 1 . 1 85 85 LYS HB2 H 1 1.712 0.020 . . . . . . A 111 LYS HB2 . 34716 1 1006 . 1 . 1 85 85 LYS HB3 H 1 1.605 0.020 . . . . . . A 111 LYS HB3 . 34716 1 1007 . 1 . 1 85 85 LYS HG2 H 1 1.080 0.020 . . . . . . A 111 LYS HG2 . 34716 1 1008 . 1 . 1 85 85 LYS HG3 H 1 0.803 0.020 . . . . . . A 111 LYS HG3 . 34716 1 1009 . 1 . 1 85 85 LYS HD2 H 1 1.479 0.020 . . . . . . A 111 LYS HD2 . 34716 1 1010 . 1 . 1 85 85 LYS HD3 H 1 1.479 0.020 . . . . . . A 111 LYS HD3 . 34716 1 1011 . 1 . 1 85 85 LYS CA C 13 54.642 0.300 . . . . . . A 111 LYS CA . 34716 1 1012 . 1 . 1 85 85 LYS CB C 13 35.824 0.300 . . . . . . A 111 LYS CB . 34716 1 1013 . 1 . 1 85 85 LYS CG C 13 24.668 0.300 . . . . . . A 111 LYS CG . 34716 1 1014 . 1 . 1 85 85 LYS CD C 13 32.845 0.300 . . . . . . A 111 LYS CD . 34716 1 1015 . 1 . 1 86 86 MET H H 1 8.858 0.020 . . . . . . A 112 MET H . 34716 1 1016 . 1 . 1 86 86 MET HA H 1 5.323 0.020 . . . . . . A 112 MET HA . 34716 1 1017 . 1 . 1 86 86 MET HB2 H 1 1.571 0.020 . . . . . . A 112 MET HB2 . 34716 1 1018 . 1 . 1 86 86 MET HB3 H 1 1.520 0.020 . . . . . . A 112 MET HB3 . 34716 1 1019 . 1 . 1 86 86 MET HG2 H 1 2.227 0.020 . . . . . . A 112 MET HG2 . 34716 1 1020 . 1 . 1 86 86 MET HG3 H 1 2.407 0.020 . . . . . . A 112 MET HG3 . 34716 1 1021 . 1 . 1 86 86 MET HE1 H 1 1.732 0.020 . . . . . . A 112 MET HE1 . 34716 1 1022 . 1 . 1 86 86 MET HE2 H 1 1.732 0.020 . . . . . . A 112 MET HE2 . 34716 1 1023 . 1 . 1 86 86 MET HE3 H 1 1.732 0.020 . . . . . . A 112 MET HE3 . 34716 1 1024 . 1 . 1 86 86 MET C C 13 174.109 0.300 . . . . . . A 112 MET C . 34716 1 1025 . 1 . 1 86 86 MET CA C 13 53.365 0.300 . . . . . . A 112 MET CA . 34716 1 1026 . 1 . 1 86 86 MET CB C 13 35.881 0.300 . . . . . . A 112 MET CB . 34716 1 1027 . 1 . 1 86 86 MET CG C 13 32.790 0.300 . . . . . . A 112 MET CG . 34716 1 1028 . 1 . 1 86 86 MET CE C 13 18.558 0.300 . . . . . . A 112 MET CE . 34716 1 1029 . 1 . 1 86 86 MET N N 15 120.869 0.300 . . . . . . A 112 MET N . 34716 1 1030 . 1 . 1 87 87 ARG H H 1 8.950 0.020 . . . . . . A 113 ARG H . 34716 1 1031 . 1 . 1 87 87 ARG HA H 1 5.055 0.020 . . . . . . A 113 ARG HA . 34716 1 1032 . 1 . 1 87 87 ARG HB2 H 1 1.863 0.020 . . . . . . A 113 ARG HB2 . 34716 1 1033 . 1 . 1 87 87 ARG HB3 H 1 1.597 0.020 . . . . . . A 113 ARG HB3 . 34716 1 1034 . 1 . 1 87 87 ARG HG2 H 1 1.442 0.020 . . . . . . A 113 ARG HG2 . 34716 1 1035 . 1 . 1 87 87 ARG HG3 H 1 1.331 0.020 . . . . . . A 113 ARG HG3 . 34716 1 1036 . 1 . 1 87 87 ARG HD2 H 1 3.329 0.020 . . . . . . A 113 ARG HD2 . 34716 1 1037 . 1 . 1 87 87 ARG HD3 H 1 3.054 0.020 . . . . . . A 113 ARG HD3 . 34716 1 1038 . 1 . 1 87 87 ARG C C 13 173.229 0.300 . . . . . . A 113 ARG C . 34716 1 1039 . 1 . 1 87 87 ARG CA C 13 54.845 0.300 . . . . . . A 113 ARG CA . 34716 1 1040 . 1 . 1 87 87 ARG CB C 13 33.176 0.300 . . . . . . A 113 ARG CB . 34716 1 1041 . 1 . 1 87 87 ARG CG C 13 29.119 0.300 . . . . . . A 113 ARG CG . 34716 1 1042 . 1 . 1 87 87 ARG CD C 13 43.594 0.300 . . . . . . A 113 ARG CD . 34716 1 1043 . 1 . 1 87 87 ARG N N 15 124.599 0.300 . . . . . . A 113 ARG N . 34716 1 1044 . 1 . 1 88 88 TYR H H 1 10.040 0.020 . . . . . . A 114 TYR H . 34716 1 1045 . 1 . 1 88 88 TYR HA H 1 5.681 0.020 . . . . . . A 114 TYR HA . 34716 1 1046 . 1 . 1 88 88 TYR HB2 H 1 3.443 0.020 . . . . . . A 114 TYR HB2 . 34716 1 1047 . 1 . 1 88 88 TYR HB3 H 1 2.671 0.020 . . . . . . A 114 TYR HB3 . 34716 1 1048 . 1 . 1 88 88 TYR HD1 H 1 6.835 0.020 . . . . . . A 114 TYR HD1 . 34716 1 1049 . 1 . 1 88 88 TYR HD2 H 1 6.835 0.020 . . . . . . A 114 TYR HD2 . 34716 1 1050 . 1 . 1 88 88 TYR HE1 H 1 6.524 0.020 . . . . . . A 114 TYR HE1 . 34716 1 1051 . 1 . 1 88 88 TYR HE2 H 1 6.524 0.020 . . . . . . A 114 TYR HE2 . 34716 1 1052 . 1 . 1 88 88 TYR C C 13 174.002 0.300 . . . . . . A 114 TYR C . 34716 1 1053 . 1 . 1 88 88 TYR CA C 13 53.121 0.300 . . . . . . A 114 TYR CA . 34716 1 1054 . 1 . 1 88 88 TYR CB C 13 37.983 0.300 . . . . . . A 114 TYR CB . 34716 1 1055 . 1 . 1 88 88 TYR CD1 C 13 130.130 0.300 . . . . . . A 114 TYR CD1 . 34716 1 1056 . 1 . 1 88 88 TYR CD2 C 13 130.130 0.300 . . . . . . A 114 TYR CD2 . 34716 1 1057 . 1 . 1 88 88 TYR CE1 C 13 117.348 0.300 . . . . . . A 114 TYR CE1 . 34716 1 1058 . 1 . 1 88 88 TYR CE2 C 13 117.348 0.300 . . . . . . A 114 TYR CE2 . 34716 1 1059 . 1 . 1 88 88 TYR N N 15 131.201 0.300 . . . . . . A 114 TYR N . 34716 1 1060 . 1 . 1 89 89 GLU H H 1 8.642 0.020 . . . . . . A 115 GLU H . 34716 1 1061 . 1 . 1 89 89 GLU HA H 1 4.571 0.020 . . . . . . A 115 GLU HA . 34716 1 1062 . 1 . 1 89 89 GLU HB2 H 1 2.031 0.020 . . . . . . A 115 GLU HB2 . 34716 1 1063 . 1 . 1 89 89 GLU HB3 H 1 1.956 0.020 . . . . . . A 115 GLU HB3 . 34716 1 1064 . 1 . 1 89 89 GLU HG2 H 1 2.169 0.020 . . . . . . A 115 GLU HG2 . 34716 1 1065 . 1 . 1 89 89 GLU HG3 H 1 2.169 0.020 . . . . . . A 115 GLU HG3 . 34716 1 1066 . 1 . 1 89 89 GLU C C 13 176.125 0.300 . . . . . . A 115 GLU C . 34716 1 1067 . 1 . 1 89 89 GLU CA C 13 55.170 0.300 . . . . . . A 115 GLU CA . 34716 1 1068 . 1 . 1 89 89 GLU CB C 13 29.613 0.300 . . . . . . A 115 GLU CB . 34716 1 1069 . 1 . 1 89 89 GLU CG C 13 35.927 0.300 . . . . . . A 115 GLU CG . 34716 1 1070 . 1 . 1 89 89 GLU N N 15 127.125 0.300 . . . . . . A 115 GLU N . 34716 1 1071 . 1 . 1 90 90 LEU H H 1 7.559 0.020 . . . . . . A 116 LEU H . 34716 1 1072 . 1 . 1 90 90 LEU HA H 1 3.971 0.020 . . . . . . A 116 LEU HA . 34716 1 1073 . 1 . 1 90 90 LEU HB2 H 1 1.681 0.020 . . . . . . A 116 LEU HB2 . 34716 1 1074 . 1 . 1 90 90 LEU HB3 H 1 1.477 0.020 . . . . . . A 116 LEU HB3 . 34716 1 1075 . 1 . 1 90 90 LEU HG H 1 1.291 0.020 . . . . . . A 116 LEU HG . 34716 1 1076 . 1 . 1 90 90 LEU HD11 H 1 0.126 0.020 . . . . . . A 116 LEU HD11 . 34716 1 1077 . 1 . 1 90 90 LEU HD12 H 1 0.126 0.020 . . . . . . A 116 LEU HD12 . 34716 1 1078 . 1 . 1 90 90 LEU HD13 H 1 0.126 0.020 . . . . . . A 116 LEU HD13 . 34716 1 1079 . 1 . 1 90 90 LEU HD21 H 1 0.541 0.020 . . . . . . A 116 LEU HD21 . 34716 1 1080 . 1 . 1 90 90 LEU HD22 H 1 0.541 0.020 . . . . . . A 116 LEU HD22 . 34716 1 1081 . 1 . 1 90 90 LEU HD23 H 1 0.541 0.020 . . . . . . A 116 LEU HD23 . 34716 1 1082 . 1 . 1 90 90 LEU C C 13 179.725 0.300 . . . . . . A 116 LEU C . 34716 1 1083 . 1 . 1 90 90 LEU CA C 13 58.217 0.300 . . . . . . A 116 LEU CA . 34716 1 1084 . 1 . 1 90 90 LEU CB C 13 39.274 0.300 . . . . . . A 116 LEU CB . 34716 1 1085 . 1 . 1 90 90 LEU CG C 13 27.990 0.300 . . . . . . A 116 LEU CG . 34716 1 1086 . 1 . 1 90 90 LEU CD1 C 13 21.964 0.300 . . . . . . A 116 LEU CD1 . 34716 1 1087 . 1 . 1 90 90 LEU CD2 C 13 25.113 0.300 . . . . . . A 116 LEU CD2 . 34716 1 1088 . 1 . 1 90 90 LEU N N 15 126.406 0.300 . . . . . . A 116 LEU N . 34716 1 1089 . 1 . 1 91 91 GLN H H 1 9.556 0.020 . . . . . . A 117 GLN H . 34716 1 1090 . 1 . 1 91 91 GLN HA H 1 4.080 0.020 . . . . . . A 117 GLN HA . 34716 1 1091 . 1 . 1 91 91 GLN HB2 H 1 2.151 0.020 . . . . . . A 117 GLN HB2 . 34716 1 1092 . 1 . 1 91 91 GLN HB3 H 1 1.794 0.020 . . . . . . A 117 GLN HB3 . 34716 1 1093 . 1 . 1 91 91 GLN HG2 H 1 2.163 0.020 . . . . . . A 117 GLN HG2 . 34716 1 1094 . 1 . 1 91 91 GLN HG3 H 1 2.163 0.020 . . . . . . A 117 GLN HG3 . 34716 1 1095 . 1 . 1 91 91 GLN HE21 H 1 7.530 0.020 . . . . . . A 117 GLN HE21 . 34716 1 1096 . 1 . 1 91 91 GLN HE22 H 1 6.677 0.020 . . . . . . A 117 GLN HE22 . 34716 1 1097 . 1 . 1 91 91 GLN C C 13 176.264 0.300 . . . . . . A 117 GLN C . 34716 1 1098 . 1 . 1 91 91 GLN CA C 13 57.949 0.300 . . . . . . A 117 GLN CA . 34716 1 1099 . 1 . 1 91 91 GLN CB C 13 28.547 0.300 . . . . . . A 117 GLN CB . 34716 1 1100 . 1 . 1 91 91 GLN CG C 13 32.922 0.300 . . . . . . A 117 GLN CG . 34716 1 1101 . 1 . 1 91 91 GLN N N 15 116.595 0.300 . . . . . . A 117 GLN N . 34716 1 1102 . 1 . 1 91 91 GLN NE2 N 15 111.517 0.300 . . . . . . A 117 GLN NE2 . 34716 1 1103 . 1 . 1 92 92 ASN H H 1 6.831 0.020 . . . . . . A 118 ASN H . 34716 1 1104 . 1 . 1 92 92 ASN HA H 1 4.794 0.020 . . . . . . A 118 ASN HA . 34716 1 1105 . 1 . 1 92 92 ASN HB2 H 1 2.207 0.020 . . . . . . A 118 ASN HB2 . 34716 1 1106 . 1 . 1 92 92 ASN HB3 H 1 1.561 0.020 . . . . . . A 118 ASN HB3 . 34716 1 1107 . 1 . 1 92 92 ASN HD21 H 1 7.579 0.020 . . . . . . A 118 ASN HD21 . 34716 1 1108 . 1 . 1 92 92 ASN HD22 H 1 6.833 0.020 . . . . . . A 118 ASN HD22 . 34716 1 1109 . 1 . 1 92 92 ASN CA C 13 51.922 0.300 . . . . . . A 118 ASN CA . 34716 1 1110 . 1 . 1 92 92 ASN CB C 13 40.206 0.300 . . . . . . A 118 ASN CB . 34716 1 1111 . 1 . 1 92 92 ASN N N 15 112.367 0.300 . . . . . . A 118 ASN N . 34716 1 1112 . 1 . 1 92 92 ASN ND2 N 15 112.365 0.300 . . . . . . A 118 ASN ND2 . 34716 1 1113 . 1 . 1 93 93 ASP H H 1 7.832 0.020 . . . . . . A 119 ASP H . 34716 1 1114 . 1 . 1 93 93 ASP HA H 1 4.317 0.020 . . . . . . A 119 ASP HA . 34716 1 1115 . 1 . 1 93 93 ASP HB2 H 1 2.936 0.020 . . . . . . A 119 ASP HB2 . 34716 1 1116 . 1 . 1 93 93 ASP HB3 H 1 2.765 0.020 . . . . . . A 119 ASP HB3 . 34716 1 1117 . 1 . 1 93 93 ASP C C 13 175.266 0.300 . . . . . . A 119 ASP C . 34716 1 1118 . 1 . 1 93 93 ASP CA C 13 56.040 0.300 . . . . . . A 119 ASP CA . 34716 1 1119 . 1 . 1 93 93 ASP CB C 13 41.030 0.300 . . . . . . A 119 ASP CB . 34716 1 1120 . 1 . 1 93 93 ASP N N 15 115.653 0.300 . . . . . . A 119 ASP N . 34716 1 1121 . 1 . 1 94 94 TYR H H 1 7.615 0.020 . . . . . . A 120 TYR H . 34716 1 1122 . 1 . 1 94 94 TYR HA H 1 5.522 0.020 . . . . . . A 120 TYR HA . 34716 1 1123 . 1 . 1 94 94 TYR HB2 H 1 3.045 0.020 . . . . . . A 120 TYR HB2 . 34716 1 1124 . 1 . 1 94 94 TYR HB3 H 1 2.938 0.020 . . . . . . A 120 TYR HB3 . 34716 1 1125 . 1 . 1 94 94 TYR HD1 H 1 6.842 0.020 . . . . . . A 120 TYR HD1 . 34716 1 1126 . 1 . 1 94 94 TYR HD2 H 1 6.842 0.020 . . . . . . A 120 TYR HD2 . 34716 1 1127 . 1 . 1 94 94 TYR HE1 H 1 6.663 0.020 . . . . . . A 120 TYR HE1 . 34716 1 1128 . 1 . 1 94 94 TYR HE2 H 1 6.663 0.020 . . . . . . A 120 TYR HE2 . 34716 1 1129 . 1 . 1 94 94 TYR C C 13 173.274 0.300 . . . . . . A 120 TYR C . 34716 1 1130 . 1 . 1 94 94 TYR CA C 13 55.184 0.300 . . . . . . A 120 TYR CA . 34716 1 1131 . 1 . 1 94 94 TYR CB C 13 41.318 0.300 . . . . . . A 120 TYR CB . 34716 1 1132 . 1 . 1 94 94 TYR CE1 C 13 118.082 0.300 . . . . . . A 120 TYR CE1 . 34716 1 1133 . 1 . 1 94 94 TYR CE2 C 13 118.082 0.300 . . . . . . A 120 TYR CE2 . 34716 1 1134 . 1 . 1 94 94 TYR N N 15 112.037 0.300 . . . . . . A 120 TYR N . 34716 1 1135 . 1 . 1 95 95 VAL H H 1 9.234 0.020 . . . . . . A 121 VAL H . 34716 1 1136 . 1 . 1 95 95 VAL HA H 1 5.290 0.020 . . . . . . A 121 VAL HA . 34716 1 1137 . 1 . 1 95 95 VAL HB H 1 1.433 0.020 . . . . . . A 121 VAL HB . 34716 1 1138 . 1 . 1 95 95 VAL HG11 H 1 0.331 0.020 . . . . . . A 121 VAL HG11 . 34716 1 1139 . 1 . 1 95 95 VAL HG12 H 1 0.331 0.020 . . . . . . A 121 VAL HG12 . 34716 1 1140 . 1 . 1 95 95 VAL HG13 H 1 0.331 0.020 . . . . . . A 121 VAL HG13 . 34716 1 1141 . 1 . 1 95 95 VAL HG21 H 1 0.388 0.020 . . . . . . A 121 VAL HG21 . 34716 1 1142 . 1 . 1 95 95 VAL HG22 H 1 0.388 0.020 . . . . . . A 121 VAL HG22 . 34716 1 1143 . 1 . 1 95 95 VAL HG23 H 1 0.388 0.020 . . . . . . A 121 VAL HG23 . 34716 1 1144 . 1 . 1 95 95 VAL C C 13 173.430 0.300 . . . . . . A 121 VAL C . 34716 1 1145 . 1 . 1 95 95 VAL CA C 13 59.413 0.300 . . . . . . A 121 VAL CA . 34716 1 1146 . 1 . 1 95 95 VAL CB C 13 34.620 0.300 . . . . . . A 121 VAL CB . 34716 1 1147 . 1 . 1 95 95 VAL CG1 C 13 20.307 0.300 . . . . . . A 121 VAL CG1 . 34716 1 1148 . 1 . 1 95 95 VAL CG2 C 13 21.260 0.300 . . . . . . A 121 VAL CG2 . 34716 1 1149 . 1 . 1 95 95 VAL N N 15 121.513 0.300 . . . . . . A 121 VAL N . 34716 1 1150 . 1 . 1 96 96 VAL H H 1 9.246 0.020 . . . . . . A 122 VAL H . 34716 1 1151 . 1 . 1 96 96 VAL HA H 1 4.523 0.020 . . . . . . A 122 VAL HA . 34716 1 1152 . 1 . 1 96 96 VAL HB H 1 1.966 0.020 . . . . . . A 122 VAL HB . 34716 1 1153 . 1 . 1 96 96 VAL HG11 H 1 0.767 0.020 . . . . . . A 122 VAL HG11 . 34716 1 1154 . 1 . 1 96 96 VAL HG12 H 1 0.767 0.020 . . . . . . A 122 VAL HG12 . 34716 1 1155 . 1 . 1 96 96 VAL HG13 H 1 0.767 0.020 . . . . . . A 122 VAL HG13 . 34716 1 1156 . 1 . 1 96 96 VAL HG21 H 1 0.881 0.020 . . . . . . A 122 VAL HG21 . 34716 1 1157 . 1 . 1 96 96 VAL HG22 H 1 0.881 0.020 . . . . . . A 122 VAL HG22 . 34716 1 1158 . 1 . 1 96 96 VAL HG23 H 1 0.881 0.020 . . . . . . A 122 VAL HG23 . 34716 1 1159 . 1 . 1 96 96 VAL C C 13 176.137 0.300 . . . . . . A 122 VAL C . 34716 1 1160 . 1 . 1 96 96 VAL CA C 13 61.189 0.300 . . . . . . A 122 VAL CA . 34716 1 1161 . 1 . 1 96 96 VAL CB C 13 33.112 0.300 . . . . . . A 122 VAL CB . 34716 1 1162 . 1 . 1 96 96 VAL CG1 C 13 21.018 0.300 . . . . . . A 122 VAL CG1 . 34716 1 1163 . 1 . 1 96 96 VAL CG2 C 13 21.419 0.300 . . . . . . A 122 VAL CG2 . 34716 1 1164 . 1 . 1 96 96 VAL N N 15 127.009 0.300 . . . . . . A 122 VAL N . 34716 1 1165 . 1 . 1 97 97 LEU H H 1 9.806 0.020 . . . . . . A 123 LEU H . 34716 1 1166 . 1 . 1 97 97 LEU HA H 1 4.840 0.020 . . . . . . A 123 LEU HA . 34716 1 1167 . 1 . 1 97 97 LEU HB2 H 1 1.692 0.020 . . . . . . A 123 LEU HB2 . 34716 1 1168 . 1 . 1 97 97 LEU HB3 H 1 1.470 0.020 . . . . . . A 123 LEU HB3 . 34716 1 1169 . 1 . 1 97 97 LEU HG H 1 1.427 0.020 . . . . . . A 123 LEU HG . 34716 1 1170 . 1 . 1 97 97 LEU HD11 H 1 0.541 0.020 . . . . . . A 123 LEU HD11 . 34716 1 1171 . 1 . 1 97 97 LEU HD12 H 1 0.541 0.020 . . . . . . A 123 LEU HD12 . 34716 1 1172 . 1 . 1 97 97 LEU HD13 H 1 0.541 0.020 . . . . . . A 123 LEU HD13 . 34716 1 1173 . 1 . 1 97 97 LEU HD21 H 1 0.599 0.020 . . . . . . A 123 LEU HD21 . 34716 1 1174 . 1 . 1 97 97 LEU HD22 H 1 0.599 0.020 . . . . . . A 123 LEU HD22 . 34716 1 1175 . 1 . 1 97 97 LEU HD23 H 1 0.599 0.020 . . . . . . A 123 LEU HD23 . 34716 1 1176 . 1 . 1 97 97 LEU C C 13 175.209 0.300 . . . . . . A 123 LEU C . 34716 1 1177 . 1 . 1 97 97 LEU CA C 13 55.343 0.300 . . . . . . A 123 LEU CA . 34716 1 1178 . 1 . 1 97 97 LEU CB C 13 42.740 0.300 . . . . . . A 123 LEU CB . 34716 1 1179 . 1 . 1 97 97 LEU CG C 13 29.430 0.300 . . . . . . A 123 LEU CG . 34716 1 1180 . 1 . 1 97 97 LEU CD1 C 13 25.240 0.300 . . . . . . A 123 LEU CD1 . 34716 1 1181 . 1 . 1 97 97 LEU CD2 C 13 27.002 0.300 . . . . . . A 123 LEU CD2 . 34716 1 1182 . 1 . 1 97 97 LEU N N 15 134.303 0.300 . . . . . . A 123 LEU N . 34716 1 1183 . 1 . 1 98 98 THR H H 1 9.014 0.020 . . . . . . A 124 THR H . 34716 1 1184 . 1 . 1 98 98 THR HA H 1 5.171 0.020 . . . . . . A 124 THR HA . 34716 1 1185 . 1 . 1 98 98 THR HB H 1 4.005 0.020 . . . . . . A 124 THR HB . 34716 1 1186 . 1 . 1 98 98 THR HG21 H 1 1.150 0.020 . . . . . . A 124 THR HG21 . 34716 1 1187 . 1 . 1 98 98 THR HG22 H 1 1.150 0.020 . . . . . . A 124 THR HG22 . 34716 1 1188 . 1 . 1 98 98 THR HG23 H 1 1.150 0.020 . . . . . . A 124 THR HG23 . 34716 1 1189 . 1 . 1 98 98 THR C C 13 173.949 0.300 . . . . . . A 124 THR C . 34716 1 1190 . 1 . 1 98 98 THR CA C 13 60.395 0.300 . . . . . . A 124 THR CA . 34716 1 1191 . 1 . 1 98 98 THR CB C 13 71.732 0.300 . . . . . . A 124 THR CB . 34716 1 1192 . 1 . 1 98 98 THR CG2 C 13 22.103 0.300 . . . . . . A 124 THR CG2 . 34716 1 1193 . 1 . 1 98 98 THR N N 15 114.619 0.300 . . . . . . A 124 THR N . 34716 1 1194 . 1 . 1 99 99 GLY H H 1 8.610 0.020 . . . . . . A 125 GLY H . 34716 1 1195 . 1 . 1 99 99 GLY HA2 H 1 4.331 0.020 . . . . . . A 125 GLY HA2 . 34716 1 1196 . 1 . 1 99 99 GLY HA3 H 1 3.652 0.020 . . . . . . A 125 GLY HA3 . 34716 1 1197 . 1 . 1 99 99 GLY C C 13 172.864 0.300 . . . . . . A 125 GLY C . 34716 1 1198 . 1 . 1 99 99 GLY CA C 13 45.884 0.300 . . . . . . A 125 GLY CA . 34716 1 1199 . 1 . 1 99 99 GLY N N 15 112.747 0.300 . . . . . . A 125 GLY N . 34716 1 1200 . 1 . 1 100 100 ASN H H 1 9.451 0.020 . . . . . . A 126 ASN H . 34716 1 1201 . 1 . 1 100 100 ASN HA H 1 4.215 0.020 . . . . . . A 126 ASN HA . 34716 1 1202 . 1 . 1 100 100 ASN HB2 H 1 3.009 0.020 . . . . . . A 126 ASN HB2 . 34716 1 1203 . 1 . 1 100 100 ASN HB3 H 1 2.753 0.020 . . . . . . A 126 ASN HB3 . 34716 1 1204 . 1 . 1 100 100 ASN HD21 H 1 7.471 0.020 . . . . . . A 126 ASN HD21 . 34716 1 1205 . 1 . 1 100 100 ASN HD22 H 1 6.917 0.020 . . . . . . A 126 ASN HD22 . 34716 1 1206 . 1 . 1 100 100 ASN C C 13 174.005 0.300 . . . . . . A 126 ASN C . 34716 1 1207 . 1 . 1 100 100 ASN CA C 13 53.849 0.300 . . . . . . A 126 ASN CA . 34716 1 1208 . 1 . 1 100 100 ASN CB C 13 37.274 0.300 . . . . . . A 126 ASN CB . 34716 1 1209 . 1 . 1 100 100 ASN N N 15 123.850 0.300 . . . . . . A 126 ASN N . 34716 1 1210 . 1 . 1 100 100 ASN ND2 N 15 113.047 0.300 . . . . . . A 126 ASN ND2 . 34716 1 1211 . 1 . 1 101 101 ALA H H 1 7.473 0.020 . . . . . . A 127 ALA H . 34716 1 1212 . 1 . 1 101 101 ALA HA H 1 5.074 0.020 . . . . . . A 127 ALA HA . 34716 1 1213 . 1 . 1 101 101 ALA HB1 H 1 1.099 0.020 . . . . . . A 127 ALA HB1 . 34716 1 1214 . 1 . 1 101 101 ALA HB2 H 1 1.099 0.020 . . . . . . A 127 ALA HB2 . 34716 1 1215 . 1 . 1 101 101 ALA HB3 H 1 1.099 0.020 . . . . . . A 127 ALA HB3 . 34716 1 1216 . 1 . 1 101 101 ALA C C 13 177.559 0.300 . . . . . . A 127 ALA C . 34716 1 1217 . 1 . 1 101 101 ALA CA C 13 52.045 0.300 . . . . . . A 127 ALA CA . 34716 1 1218 . 1 . 1 101 101 ALA CB C 13 21.175 0.300 . . . . . . A 127 ALA CB . 34716 1 1219 . 1 . 1 101 101 ALA N N 15 119.125 0.300 . . . . . . A 127 ALA N . 34716 1 1220 . 1 . 1 102 102 TYR H H 1 8.899 0.020 . . . . . . A 128 TYR H . 34716 1 1221 . 1 . 1 102 102 TYR HA H 1 5.260 0.020 . . . . . . A 128 TYR HA . 34716 1 1222 . 1 . 1 102 102 TYR HB2 H 1 2.910 0.020 . . . . . . A 128 TYR HB2 . 34716 1 1223 . 1 . 1 102 102 TYR HB3 H 1 2.732 0.020 . . . . . . A 128 TYR HB3 . 34716 1 1224 . 1 . 1 102 102 TYR HD1 H 1 6.981 0.020 . . . . . . A 128 TYR HD1 . 34716 1 1225 . 1 . 1 102 102 TYR HD2 H 1 6.981 0.020 . . . . . . A 128 TYR HD2 . 34716 1 1226 . 1 . 1 102 102 TYR HE1 H 1 6.619 0.020 . . . . . . A 128 TYR HE1 . 34716 1 1227 . 1 . 1 102 102 TYR HE2 H 1 6.619 0.020 . . . . . . A 128 TYR HE2 . 34716 1 1228 . 1 . 1 102 102 TYR C C 13 173.570 0.300 . . . . . . A 128 TYR C . 34716 1 1229 . 1 . 1 102 102 TYR CA C 13 56.745 0.300 . . . . . . A 128 TYR CA . 34716 1 1230 . 1 . 1 102 102 TYR CB C 13 42.846 0.300 . . . . . . A 128 TYR CB . 34716 1 1231 . 1 . 1 102 102 TYR CD1 C 13 133.211 0.300 . . . . . . A 128 TYR CD1 . 34716 1 1232 . 1 . 1 102 102 TYR CD2 C 13 133.211 0.300 . . . . . . A 128 TYR CD2 . 34716 1 1233 . 1 . 1 102 102 TYR CE1 C 13 117.603 0.300 . . . . . . A 128 TYR CE1 . 34716 1 1234 . 1 . 1 102 102 TYR CE2 C 13 117.603 0.300 . . . . . . A 128 TYR CE2 . 34716 1 1235 . 1 . 1 102 102 TYR N N 15 121.935 0.300 . . . . . . A 128 TYR N . 34716 1 1236 . 1 . 1 103 103 LEU H H 1 8.569 0.020 . . . . . . A 129 LEU H . 34716 1 1237 . 1 . 1 103 103 LEU HA H 1 4.852 0.020 . . . . . . A 129 LEU HA . 34716 1 1238 . 1 . 1 103 103 LEU HB2 H 1 1.594 0.020 . . . . . . A 129 LEU HB2 . 34716 1 1239 . 1 . 1 103 103 LEU HB3 H 1 1.051 0.020 . . . . . . A 129 LEU HB3 . 34716 1 1240 . 1 . 1 103 103 LEU HG H 1 1.188 0.020 . . . . . . A 129 LEU HG . 34716 1 1241 . 1 . 1 103 103 LEU HD11 H 1 0.415 0.020 . . . . . . A 129 LEU HD11 . 34716 1 1242 . 1 . 1 103 103 LEU HD12 H 1 0.415 0.020 . . . . . . A 129 LEU HD12 . 34716 1 1243 . 1 . 1 103 103 LEU HD13 H 1 0.415 0.020 . . . . . . A 129 LEU HD13 . 34716 1 1244 . 1 . 1 103 103 LEU HD21 H 1 0.570 0.020 . . . . . . A 129 LEU HD21 . 34716 1 1245 . 1 . 1 103 103 LEU HD22 H 1 0.570 0.020 . . . . . . A 129 LEU HD22 . 34716 1 1246 . 1 . 1 103 103 LEU HD23 H 1 0.570 0.020 . . . . . . A 129 LEU HD23 . 34716 1 1247 . 1 . 1 103 103 LEU C C 13 173.902 0.300 . . . . . . A 129 LEU C . 34716 1 1248 . 1 . 1 103 103 LEU CA C 13 53.989 0.300 . . . . . . A 129 LEU CA . 34716 1 1249 . 1 . 1 103 103 LEU CB C 13 47.078 0.300 . . . . . . A 129 LEU CB . 34716 1 1250 . 1 . 1 103 103 LEU CG C 13 27.027 0.300 . . . . . . A 129 LEU CG . 34716 1 1251 . 1 . 1 103 103 LEU CD1 C 13 23.994 0.300 . . . . . . A 129 LEU CD1 . 34716 1 1252 . 1 . 1 103 103 LEU CD2 C 13 26.044 0.300 . . . . . . A 129 LEU CD2 . 34716 1 1253 . 1 . 1 103 103 LEU N N 15 125.957 0.300 . . . . . . A 129 LEU N . 34716 1 1254 . 1 . 1 104 104 GLU H H 1 9.237 0.020 . . . . . . A 130 GLU H . 34716 1 1255 . 1 . 1 104 104 GLU HA H 1 4.895 0.020 . . . . . . A 130 GLU HA . 34716 1 1256 . 1 . 1 104 104 GLU HB2 H 1 1.962 0.020 . . . . . . A 130 GLU HB2 . 34716 1 1257 . 1 . 1 104 104 GLU HB3 H 1 1.962 0.020 . . . . . . A 130 GLU HB3 . 34716 1 1258 . 1 . 1 104 104 GLU HG2 H 1 2.222 0.020 . . . . . . A 130 GLU HG2 . 34716 1 1259 . 1 . 1 104 104 GLU HG3 H 1 2.177 0.020 . . . . . . A 130 GLU HG3 . 34716 1 1260 . 1 . 1 104 104 GLU C C 13 174.549 0.300 . . . . . . A 130 GLU C . 34716 1 1261 . 1 . 1 104 104 GLU CA C 13 54.954 0.300 . . . . . . A 130 GLU CA . 34716 1 1262 . 1 . 1 104 104 GLU CB C 13 32.742 0.300 . . . . . . A 130 GLU CB . 34716 1 1263 . 1 . 1 104 104 GLU CG C 13 36.167 0.300 . . . . . . A 130 GLU CG . 34716 1 1264 . 1 . 1 104 104 GLU N N 15 126.280 0.300 . . . . . . A 130 GLU N . 34716 1 1265 . 1 . 1 105 105 GLN H H 1 8.387 0.020 . . . . . . A 131 GLN H . 34716 1 1266 . 1 . 1 105 105 GLN HA H 1 4.692 0.020 . . . . . . A 131 GLN HA . 34716 1 1267 . 1 . 1 105 105 GLN HB2 H 1 2.195 0.020 . . . . . . A 131 GLN HB2 . 34716 1 1268 . 1 . 1 105 105 GLN HB3 H 1 1.976 0.020 . . . . . . A 131 GLN HB3 . 34716 1 1269 . 1 . 1 105 105 GLN HG2 H 1 2.218 0.020 . . . . . . A 131 GLN HG2 . 34716 1 1270 . 1 . 1 105 105 GLN HG3 H 1 2.218 0.020 . . . . . . A 131 GLN HG3 . 34716 1 1271 . 1 . 1 105 105 GLN HE21 H 1 6.951 0.020 . . . . . . A 131 GLN HE21 . 34716 1 1272 . 1 . 1 105 105 GLN HE22 H 1 6.912 0.020 . . . . . . A 131 GLN HE22 . 34716 1 1273 . 1 . 1 105 105 GLN C C 13 175.145 0.300 . . . . . . A 131 GLN C . 34716 1 1274 . 1 . 1 105 105 GLN CA C 13 54.487 0.300 . . . . . . A 131 GLN CA . 34716 1 1275 . 1 . 1 105 105 GLN CB C 13 32.078 0.300 . . . . . . A 131 GLN CB . 34716 1 1276 . 1 . 1 105 105 GLN CG C 13 34.397 0.300 . . . . . . A 131 GLN CG . 34716 1 1277 . 1 . 1 105 105 GLN N N 15 122.582 0.300 . . . . . . A 131 GLN N . 34716 1 1278 . 1 . 1 105 105 GLN NE2 N 15 110.024 0.300 . . . . . . A 131 GLN NE2 . 34716 1 1279 . 1 . 1 106 106 LEU H H 1 9.374 0.020 . . . . . . A 132 LEU H . 34716 1 1280 . 1 . 1 106 106 LEU HA H 1 3.945 0.020 . . . . . . A 132 LEU HA . 34716 1 1281 . 1 . 1 106 106 LEU HB2 H 1 1.732 0.020 . . . . . . A 132 LEU HB2 . 34716 1 1282 . 1 . 1 106 106 LEU HB3 H 1 1.625 0.020 . . . . . . A 132 LEU HB3 . 34716 1 1283 . 1 . 1 106 106 LEU HD11 H 1 0.940 0.020 . . . . . . A 132 LEU HD11 . 34716 1 1284 . 1 . 1 106 106 LEU HD12 H 1 0.940 0.020 . . . . . . A 132 LEU HD12 . 34716 1 1285 . 1 . 1 106 106 LEU HD13 H 1 0.940 0.020 . . . . . . A 132 LEU HD13 . 34716 1 1286 . 1 . 1 106 106 LEU HD21 H 1 0.894 0.020 . . . . . . A 132 LEU HD21 . 34716 1 1287 . 1 . 1 106 106 LEU HD22 H 1 0.894 0.020 . . . . . . A 132 LEU HD22 . 34716 1 1288 . 1 . 1 106 106 LEU HD23 H 1 0.894 0.020 . . . . . . A 132 LEU HD23 . 34716 1 1289 . 1 . 1 106 106 LEU C C 13 177.179 0.300 . . . . . . A 132 LEU C . 34716 1 1290 . 1 . 1 106 106 LEU CA C 13 57.634 0.300 . . . . . . A 132 LEU CA . 34716 1 1291 . 1 . 1 106 106 LEU CB C 13 40.553 0.300 . . . . . . A 132 LEU CB . 34716 1 1292 . 1 . 1 106 106 LEU CG C 13 27.037 0.300 . . . . . . A 132 LEU CG . 34716 1 1293 . 1 . 1 106 106 LEU CD1 C 13 24.261 0.300 . . . . . . A 132 LEU CD1 . 34716 1 1294 . 1 . 1 106 106 LEU N N 15 123.616 0.300 . . . . . . A 132 LEU N . 34716 1 1295 . 1 . 1 107 107 ASP H H 1 8.439 0.020 . . . . . . A 133 ASP H . 34716 1 1296 . 1 . 1 107 107 ASP HA H 1 4.598 0.020 . . . . . . A 133 ASP HA . 34716 1 1297 . 1 . 1 107 107 ASP HB2 H 1 2.777 0.020 . . . . . . A 133 ASP HB2 . 34716 1 1298 . 1 . 1 107 107 ASP HB3 H 1 2.716 0.020 . . . . . . A 133 ASP HB3 . 34716 1 1299 . 1 . 1 107 107 ASP C C 13 175.593 0.300 . . . . . . A 133 ASP C . 34716 1 1300 . 1 . 1 107 107 ASP CA C 13 54.224 0.300 . . . . . . A 133 ASP CA . 34716 1 1301 . 1 . 1 107 107 ASP CB C 13 40.808 0.300 . . . . . . A 133 ASP CB . 34716 1 1302 . 1 . 1 107 107 ASP N N 15 116.111 0.300 . . . . . . A 133 ASP N . 34716 1 1303 . 1 . 1 108 108 SER H H 1 7.701 0.020 . . . . . . A 134 SER H . 34716 1 1304 . 1 . 1 108 108 SER HA H 1 4.662 0.020 . . . . . . A 134 SER HA . 34716 1 1305 . 1 . 1 108 108 SER HB2 H 1 3.801 0.020 . . . . . . A 134 SER HB2 . 34716 1 1306 . 1 . 1 108 108 SER HB3 H 1 3.744 0.020 . . . . . . A 134 SER HB3 . 34716 1 1307 . 1 . 1 108 108 SER C C 13 172.151 0.300 . . . . . . A 134 SER C . 34716 1 1308 . 1 . 1 108 108 SER CA C 13 57.925 0.300 . . . . . . A 134 SER CA . 34716 1 1309 . 1 . 1 108 108 SER CB C 13 64.762 0.300 . . . . . . A 134 SER CB . 34716 1 1310 . 1 . 1 108 108 SER N N 15 113.416 0.300 . . . . . . A 134 SER N . 34716 1 1311 . 1 . 1 109 109 ASN H H 1 8.512 0.020 . . . . . . A 135 ASN H . 34716 1 1312 . 1 . 1 109 109 ASN HA H 1 5.295 0.020 . . . . . . A 135 ASN HA . 34716 1 1313 . 1 . 1 109 109 ASN HB2 H 1 2.733 0.020 . . . . . . A 135 ASN HB2 . 34716 1 1314 . 1 . 1 109 109 ASN HB3 H 1 2.588 0.020 . . . . . . A 135 ASN HB3 . 34716 1 1315 . 1 . 1 109 109 ASN HD21 H 1 7.448 0.020 . . . . . . A 135 ASN HD21 . 34716 1 1316 . 1 . 1 109 109 ASN HD22 H 1 6.717 0.020 . . . . . . A 135 ASN HD22 . 34716 1 1317 . 1 . 1 109 109 ASN C C 13 173.453 0.300 . . . . . . A 135 ASN C . 34716 1 1318 . 1 . 1 109 109 ASN CA C 13 52.646 0.300 . . . . . . A 135 ASN CA . 34716 1 1319 . 1 . 1 109 109 ASN CB C 13 41.131 0.300 . . . . . . A 135 ASN CB . 34716 1 1320 . 1 . 1 109 109 ASN N N 15 120.393 0.300 . . . . . . A 135 ASN N . 34716 1 1321 . 1 . 1 109 109 ASN ND2 N 15 113.273 0.300 . . . . . . A 135 ASN ND2 . 34716 1 1322 . 1 . 1 110 110 ILE H H 1 8.655 0.020 . . . . . . A 136 ILE H . 34716 1 1323 . 1 . 1 110 110 ILE HA H 1 4.438 0.020 . . . . . . A 136 ILE HA . 34716 1 1324 . 1 . 1 110 110 ILE HB H 1 1.730 0.020 . . . . . . A 136 ILE HB . 34716 1 1325 . 1 . 1 110 110 ILE HG12 H 1 1.166 0.020 . . . . . . A 136 ILE HG12 . 34716 1 1326 . 1 . 1 110 110 ILE HG13 H 1 1.411 0.020 . . . . . . A 136 ILE HG13 . 34716 1 1327 . 1 . 1 110 110 ILE HG21 H 1 0.784 0.020 . . . . . . A 136 ILE HG21 . 34716 1 1328 . 1 . 1 110 110 ILE HG22 H 1 0.784 0.020 . . . . . . A 136 ILE HG22 . 34716 1 1329 . 1 . 1 110 110 ILE HG23 H 1 0.784 0.020 . . . . . . A 136 ILE HG23 . 34716 1 1330 . 1 . 1 110 110 ILE HD11 H 1 0.759 0.020 . . . . . . A 136 ILE HD11 . 34716 1 1331 . 1 . 1 110 110 ILE HD12 H 1 0.759 0.020 . . . . . . A 136 ILE HD12 . 34716 1 1332 . 1 . 1 110 110 ILE HD13 H 1 0.759 0.020 . . . . . . A 136 ILE HD13 . 34716 1 1333 . 1 . 1 110 110 ILE C C 13 172.852 0.300 . . . . . . A 136 ILE C . 34716 1 1334 . 1 . 1 110 110 ILE CA C 13 59.763 0.300 . . . . . . A 136 ILE CA . 34716 1 1335 . 1 . 1 110 110 ILE CB C 13 41.103 0.300 . . . . . . A 136 ILE CB . 34716 1 1336 . 1 . 1 110 110 ILE CG1 C 13 27.331 0.300 . . . . . . A 136 ILE CG1 . 34716 1 1337 . 1 . 1 110 110 ILE CG2 C 13 17.738 0.300 . . . . . . A 136 ILE CG2 . 34716 1 1338 . 1 . 1 110 110 ILE CD1 C 13 13.076 0.300 . . . . . . A 136 ILE CD1 . 34716 1 1339 . 1 . 1 110 110 ILE N N 15 121.622 0.300 . . . . . . A 136 ILE N . 34716 1 1340 . 1 . 1 111 111 LYS H H 1 8.115 0.020 . . . . . . A 137 LYS H . 34716 1 1341 . 1 . 1 111 111 LYS HA H 1 5.263 0.020 . . . . . . A 137 LYS HA . 34716 1 1342 . 1 . 1 111 111 LYS HB2 H 1 2.139 0.020 . . . . . . A 137 LYS HB2 . 34716 1 1343 . 1 . 1 111 111 LYS HB3 H 1 2.003 0.020 . . . . . . A 137 LYS HB3 . 34716 1 1344 . 1 . 1 111 111 LYS HG2 H 1 1.339 0.020 . . . . . . A 137 LYS HG2 . 34716 1 1345 . 1 . 1 111 111 LYS HG3 H 1 1.339 0.020 . . . . . . A 137 LYS HG3 . 34716 1 1346 . 1 . 1 111 111 LYS HD2 H 1 1.749 0.020 . . . . . . A 137 LYS HD2 . 34716 1 1347 . 1 . 1 111 111 LYS HD3 H 1 1.627 0.020 . . . . . . A 137 LYS HD3 . 34716 1 1348 . 1 . 1 111 111 LYS HE2 H 1 2.907 0.020 . . . . . . A 137 LYS HE2 . 34716 1 1349 . 1 . 1 111 111 LYS HE3 H 1 2.907 0.020 . . . . . . A 137 LYS HE3 . 34716 1 1350 . 1 . 1 111 111 LYS C C 13 175.854 0.300 . . . . . . A 137 LYS C . 34716 1 1351 . 1 . 1 111 111 LYS CA C 13 54.137 0.300 . . . . . . A 137 LYS CA . 34716 1 1352 . 1 . 1 111 111 LYS CB C 13 36.132 0.300 . . . . . . A 137 LYS CB . 34716 1 1353 . 1 . 1 111 111 LYS CG C 13 24.351 0.300 . . . . . . A 137 LYS CG . 34716 1 1354 . 1 . 1 111 111 LYS CD C 13 29.616 0.300 . . . . . . A 137 LYS CD . 34716 1 1355 . 1 . 1 111 111 LYS CE C 13 42.138 0.300 . . . . . . A 137 LYS CE . 34716 1 1356 . 1 . 1 111 111 LYS N N 15 122.880 0.300 . . . . . . A 137 LYS N . 34716 1 1357 . 1 . 1 112 112 GLY H H 1 8.272 0.020 . . . . . . A 138 GLY H . 34716 1 1358 . 1 . 1 112 112 GLY HA2 H 1 4.157 0.020 . . . . . . A 138 GLY HA2 . 34716 1 1359 . 1 . 1 112 112 GLY HA3 H 1 3.799 0.020 . . . . . . A 138 GLY HA3 . 34716 1 1360 . 1 . 1 112 112 GLY C C 13 171.111 0.300 . . . . . . A 138 GLY C . 34716 1 1361 . 1 . 1 112 112 GLY CA C 13 45.485 0.300 . . . . . . A 138 GLY CA . 34716 1 1362 . 1 . 1 112 112 GLY N N 15 107.941 0.300 . . . . . . A 138 GLY N . 34716 1 1363 . 1 . 1 113 113 ASP H H 1 8.548 0.020 . . . . . . A 139 ASP H . 34716 1 1364 . 1 . 1 113 113 ASP HA H 1 4.708 0.020 . . . . . . A 139 ASP HA . 34716 1 1365 . 1 . 1 113 113 ASP HB2 H 1 2.744 0.020 . . . . . . A 139 ASP HB2 . 34716 1 1366 . 1 . 1 113 113 ASP HB3 H 1 2.645 0.020 . . . . . . A 139 ASP HB3 . 34716 1 1367 . 1 . 1 113 113 ASP C C 13 176.450 0.300 . . . . . . A 139 ASP C . 34716 1 1368 . 1 . 1 113 113 ASP CA C 13 56.705 0.300 . . . . . . A 139 ASP CA . 34716 1 1369 . 1 . 1 113 113 ASP CB C 13 41.749 0.300 . . . . . . A 139 ASP CB . 34716 1 1370 . 1 . 1 113 113 ASP N N 15 118.614 0.300 . . . . . . A 139 ASP N . 34716 1 1371 . 1 . 1 114 114 LYS H H 1 7.576 0.020 . . . . . . A 140 LYS H . 34716 1 1372 . 1 . 1 114 114 LYS HA H 1 5.281 0.020 . . . . . . A 140 LYS HA . 34716 1 1373 . 1 . 1 114 114 LYS HB2 H 1 1.607 0.020 . . . . . . A 140 LYS HB2 . 34716 1 1374 . 1 . 1 114 114 LYS HB3 H 1 1.554 0.020 . . . . . . A 140 LYS HB3 . 34716 1 1375 . 1 . 1 114 114 LYS HG2 H 1 1.148 0.020 . . . . . . A 140 LYS HG2 . 34716 1 1376 . 1 . 1 114 114 LYS HG3 H 1 1.148 0.020 . . . . . . A 140 LYS HG3 . 34716 1 1377 . 1 . 1 114 114 LYS HD2 H 1 1.579 0.020 . . . . . . A 140 LYS HD2 . 34716 1 1378 . 1 . 1 114 114 LYS HD3 H 1 1.579 0.020 . . . . . . A 140 LYS HD3 . 34716 1 1379 . 1 . 1 114 114 LYS C C 13 175.050 0.300 . . . . . . A 140 LYS C . 34716 1 1380 . 1 . 1 114 114 LYS CA C 13 55.461 0.300 . . . . . . A 140 LYS CA . 34716 1 1381 . 1 . 1 114 114 LYS CB C 13 35.078 0.300 . . . . . . A 140 LYS CB . 34716 1 1382 . 1 . 1 114 114 LYS CG C 13 24.498 0.300 . . . . . . A 140 LYS CG . 34716 1 1383 . 1 . 1 114 114 LYS CD C 13 29.501 0.300 . . . . . . A 140 LYS CD . 34716 1 1384 . 1 . 1 114 114 LYS CE C 13 41.832 0.300 . . . . . . A 140 LYS CE . 34716 1 1385 . 1 . 1 114 114 LYS N N 15 118.445 0.300 . . . . . . A 140 LYS N . 34716 1 1386 . 1 . 1 115 115 ILE H H 1 9.094 0.020 . . . . . . A 141 ILE H . 34716 1 1387 . 1 . 1 115 115 ILE HA H 1 4.350 0.020 . . . . . . A 141 ILE HA . 34716 1 1388 . 1 . 1 115 115 ILE HB H 1 1.431 0.020 . . . . . . A 141 ILE HB . 34716 1 1389 . 1 . 1 115 115 ILE HG12 H 1 0.856 0.020 . . . . . . A 141 ILE HG12 . 34716 1 1390 . 1 . 1 115 115 ILE HG13 H 1 1.236 0.020 . . . . . . A 141 ILE HG13 . 34716 1 1391 . 1 . 1 115 115 ILE HG21 H 1 0.737 0.020 . . . . . . A 141 ILE HG21 . 34716 1 1392 . 1 . 1 115 115 ILE HG22 H 1 0.737 0.020 . . . . . . A 141 ILE HG22 . 34716 1 1393 . 1 . 1 115 115 ILE HG23 H 1 0.737 0.020 . . . . . . A 141 ILE HG23 . 34716 1 1394 . 1 . 1 115 115 ILE HD11 H 1 0.523 0.020 . . . . . . A 141 ILE HD11 . 34716 1 1395 . 1 . 1 115 115 ILE HD12 H 1 0.523 0.020 . . . . . . A 141 ILE HD12 . 34716 1 1396 . 1 . 1 115 115 ILE HD13 H 1 0.523 0.020 . . . . . . A 141 ILE HD13 . 34716 1 1397 . 1 . 1 115 115 ILE C C 13 173.687 0.300 . . . . . . A 141 ILE C . 34716 1 1398 . 1 . 1 115 115 ILE CA C 13 60.551 0.300 . . . . . . A 141 ILE CA . 34716 1 1399 . 1 . 1 115 115 ILE CB C 13 43.575 0.300 . . . . . . A 141 ILE CB . 34716 1 1400 . 1 . 1 115 115 ILE CG1 C 13 26.633 0.300 . . . . . . A 141 ILE CG1 . 34716 1 1401 . 1 . 1 115 115 ILE CG2 C 13 17.443 0.300 . . . . . . A 141 ILE CG2 . 34716 1 1402 . 1 . 1 115 115 ILE CD1 C 13 14.851 0.300 . . . . . . A 141 ILE CD1 . 34716 1 1403 . 1 . 1 115 115 ILE N N 15 126.236 0.300 . . . . . . A 141 ILE N . 34716 1 1404 . 1 . 1 116 116 THR H H 1 8.802 0.020 . . . . . . A 142 THR H . 34716 1 1405 . 1 . 1 116 116 THR HA H 1 4.953 0.020 . . . . . . A 142 THR HA . 34716 1 1406 . 1 . 1 116 116 THR HB H 1 3.752 0.020 . . . . . . A 142 THR HB . 34716 1 1407 . 1 . 1 116 116 THR HG21 H 1 0.489 0.020 . . . . . . A 142 THR HG21 . 34716 1 1408 . 1 . 1 116 116 THR HG22 H 1 0.489 0.020 . . . . . . A 142 THR HG22 . 34716 1 1409 . 1 . 1 116 116 THR HG23 H 1 0.489 0.020 . . . . . . A 142 THR HG23 . 34716 1 1410 . 1 . 1 116 116 THR C C 13 172.473 0.300 . . . . . . A 142 THR C . 34716 1 1411 . 1 . 1 116 116 THR CA C 13 61.718 0.300 . . . . . . A 142 THR CA . 34716 1 1412 . 1 . 1 116 116 THR CB C 13 69.657 0.300 . . . . . . A 142 THR CB . 34716 1 1413 . 1 . 1 116 116 THR CG2 C 13 21.139 0.300 . . . . . . A 142 THR CG2 . 34716 1 1414 . 1 . 1 116 116 THR N N 15 122.269 0.300 . . . . . . A 142 THR N . 34716 1 1415 . 1 . 1 117 117 TYR H H 1 9.249 0.020 . . . . . . A 143 TYR H . 34716 1 1416 . 1 . 1 117 117 TYR HA H 1 4.658 0.020 . . . . . . A 143 TYR HA . 34716 1 1417 . 1 . 1 117 117 TYR HB2 H 1 2.329 0.020 . . . . . . A 143 TYR HB2 . 34716 1 1418 . 1 . 1 117 117 TYR HB3 H 1 2.259 0.020 . . . . . . A 143 TYR HB3 . 34716 1 1419 . 1 . 1 117 117 TYR HD1 H 1 6.362 0.020 . . . . . . A 143 TYR HD1 . 34716 1 1420 . 1 . 1 117 117 TYR HD2 H 1 6.362 0.020 . . . . . . A 143 TYR HD2 . 34716 1 1421 . 1 . 1 117 117 TYR HE1 H 1 6.611 0.020 . . . . . . A 143 TYR HE1 . 34716 1 1422 . 1 . 1 117 117 TYR HE2 H 1 6.611 0.020 . . . . . . A 143 TYR HE2 . 34716 1 1423 . 1 . 1 117 117 TYR C C 13 172.800 0.300 . . . . . . A 143 TYR C . 34716 1 1424 . 1 . 1 117 117 TYR CA C 13 56.821 0.300 . . . . . . A 143 TYR CA . 34716 1 1425 . 1 . 1 117 117 TYR CB C 13 40.899 0.300 . . . . . . A 143 TYR CB . 34716 1 1426 . 1 . 1 117 117 TYR CD1 C 13 132.463 0.300 . . . . . . A 143 TYR CD1 . 34716 1 1427 . 1 . 1 117 117 TYR CD2 C 13 132.463 0.300 . . . . . . A 143 TYR CD2 . 34716 1 1428 . 1 . 1 117 117 TYR N N 15 127.462 0.300 . . . . . . A 143 TYR N . 34716 1 1429 . 1 . 1 118 118 LEU H H 1 8.168 0.020 . . . . . . A 144 LEU H . 34716 1 1430 . 1 . 1 118 118 LEU HA H 1 4.473 0.020 . . . . . . A 144 LEU HA . 34716 1 1431 . 1 . 1 118 118 LEU HB3 H 1 1.706 0.020 . . . . . . A 144 LEU HB3 . 34716 1 1432 . 1 . 1 118 118 LEU HD11 H 1 0.775 0.020 . . . . . . A 144 LEU HD11 . 34716 1 1433 . 1 . 1 118 118 LEU HD12 H 1 0.775 0.020 . . . . . . A 144 LEU HD12 . 34716 1 1434 . 1 . 1 118 118 LEU HD13 H 1 0.775 0.020 . . . . . . A 144 LEU HD13 . 34716 1 1435 . 1 . 1 118 118 LEU HD21 H 1 0.931 0.020 . . . . . . A 144 LEU HD21 . 34716 1 1436 . 1 . 1 118 118 LEU HD22 H 1 0.931 0.020 . . . . . . A 144 LEU HD22 . 34716 1 1437 . 1 . 1 118 118 LEU HD23 H 1 0.931 0.020 . . . . . . A 144 LEU HD23 . 34716 1 1438 . 1 . 1 118 118 LEU C C 13 176.423 0.300 . . . . . . A 144 LEU C . 34716 1 1439 . 1 . 1 118 118 LEU CA C 13 54.446 0.300 . . . . . . A 144 LEU CA . 34716 1 1440 . 1 . 1 118 118 LEU CB C 13 40.526 0.300 . . . . . . A 144 LEU CB . 34716 1 1441 . 1 . 1 118 118 LEU CG C 13 27.241 0.300 . . . . . . A 144 LEU CG . 34716 1 1442 . 1 . 1 118 118 LEU CD1 C 13 25.297 0.300 . . . . . . A 144 LEU CD1 . 34716 1 1443 . 1 . 1 118 118 LEU CD2 C 13 25.499 0.300 . . . . . . A 144 LEU CD2 . 34716 1 1444 . 1 . 1 118 118 LEU N N 15 129.098 0.300 . . . . . . A 144 LEU N . 34716 1 1445 . 1 . 1 119 119 VAL H H 1 7.621 0.020 . . . . . . A 145 VAL H . 34716 1 1446 . 1 . 1 119 119 VAL HA H 1 3.970 0.020 . . . . . . A 145 VAL HA . 34716 1 1447 . 1 . 1 119 119 VAL HB H 1 2.058 0.020 . . . . . . A 145 VAL HB . 34716 1 1448 . 1 . 1 119 119 VAL HG11 H 1 0.811 0.020 . . . . . . A 145 VAL HG11 . 34716 1 1449 . 1 . 1 119 119 VAL HG12 H 1 0.811 0.020 . . . . . . A 145 VAL HG12 . 34716 1 1450 . 1 . 1 119 119 VAL HG13 H 1 0.811 0.020 . . . . . . A 145 VAL HG13 . 34716 1 1451 . 1 . 1 119 119 VAL HG21 H 1 0.959 0.020 . . . . . . A 145 VAL HG21 . 34716 1 1452 . 1 . 1 119 119 VAL HG22 H 1 0.959 0.020 . . . . . . A 145 VAL HG22 . 34716 1 1453 . 1 . 1 119 119 VAL HG23 H 1 0.959 0.020 . . . . . . A 145 VAL HG23 . 34716 1 1454 . 1 . 1 119 119 VAL C C 13 176.740 0.300 . . . . . . A 145 VAL C . 34716 1 1455 . 1 . 1 119 119 VAL CA C 13 63.740 0.300 . . . . . . A 145 VAL CA . 34716 1 1456 . 1 . 1 119 119 VAL CB C 13 32.291 0.300 . . . . . . A 145 VAL CB . 34716 1 1457 . 1 . 1 119 119 VAL CG1 C 13 20.815 0.300 . . . . . . A 145 VAL CG1 . 34716 1 1458 . 1 . 1 119 119 VAL CG2 C 13 22.779 0.300 . . . . . . A 145 VAL CG2 . 34716 1 1459 . 1 . 1 119 119 VAL N N 15 118.405 0.300 . . . . . . A 145 VAL N . 34716 1 1460 . 1 . 1 120 120 LYS H H 1 8.197 0.020 . . . . . . A 146 LYS H . 34716 1 1461 . 1 . 1 120 120 LYS HA H 1 4.382 0.020 . . . . . . A 146 LYS HA . 34716 1 1462 . 1 . 1 120 120 LYS HB2 H 1 2.105 0.020 . . . . . . A 146 LYS HB2 . 34716 1 1463 . 1 . 1 120 120 LYS HB3 H 1 2.105 0.020 . . . . . . A 146 LYS HB3 . 34716 1 1464 . 1 . 1 120 120 LYS HG2 H 1 1.403 0.020 . . . . . . A 146 LYS HG2 . 34716 1 1465 . 1 . 1 120 120 LYS HG3 H 1 1.329 0.020 . . . . . . A 146 LYS HG3 . 34716 1 1466 . 1 . 1 120 120 LYS HD2 H 1 1.749 0.020 . . . . . . A 146 LYS HD2 . 34716 1 1467 . 1 . 1 120 120 LYS HD3 H 1 1.647 0.020 . . . . . . A 146 LYS HD3 . 34716 1 1468 . 1 . 1 120 120 LYS C C 13 177.509 0.300 . . . . . . A 146 LYS C . 34716 1 1469 . 1 . 1 120 120 LYS CA C 13 58.262 0.300 . . . . . . A 146 LYS CA . 34716 1 1470 . 1 . 1 120 120 LYS CB C 13 33.242 0.300 . . . . . . A 146 LYS CB . 34716 1 1471 . 1 . 1 120 120 LYS CG C 13 25.365 0.300 . . . . . . A 146 LYS CG . 34716 1 1472 . 1 . 1 120 120 LYS CD C 13 29.173 0.300 . . . . . . A 146 LYS CD . 34716 1 1473 . 1 . 1 120 120 LYS CE C 13 39.423 0.300 . . . . . . A 146 LYS CE . 34716 1 1474 . 1 . 1 120 120 LYS N N 15 120.826 0.300 . . . . . . A 146 LYS N . 34716 1 1475 . 1 . 1 122 122 GLN H H 1 7.602 0.020 . . . . . . A 148 GLN H . 34716 1 1476 . 1 . 1 122 122 GLN HA H 1 3.938 0.020 . . . . . . A 148 GLN HA . 34716 1 1477 . 1 . 1 122 122 GLN HB2 H 1 1.929 0.020 . . . . . . A 148 GLN HB2 . 34716 1 1478 . 1 . 1 122 122 GLN HB3 H 1 1.633 0.020 . . . . . . A 148 GLN HB3 . 34716 1 1479 . 1 . 1 122 122 GLN HG2 H 1 2.213 0.020 . . . . . . A 148 GLN HG2 . 34716 1 1480 . 1 . 1 122 122 GLN HG3 H 1 2.213 0.020 . . . . . . A 148 GLN HG3 . 34716 1 1481 . 1 . 1 122 122 GLN HE21 H 1 7.509 0.020 . . . . . . A 148 GLN HE21 . 34716 1 1482 . 1 . 1 122 122 GLN HE22 H 1 6.825 0.020 . . . . . . A 148 GLN HE22 . 34716 1 1483 . 1 . 1 122 122 GLN C C 13 174.441 0.300 . . . . . . A 148 GLN C . 34716 1 1484 . 1 . 1 122 122 GLN CA C 13 55.979 0.300 . . . . . . A 148 GLN CA . 34716 1 1485 . 1 . 1 122 122 GLN CB C 13 27.518 0.300 . . . . . . A 148 GLN CB . 34716 1 1486 . 1 . 1 122 122 GLN CG C 13 33.444 0.300 . . . . . . A 148 GLN CG . 34716 1 1487 . 1 . 1 122 122 GLN N N 15 115.291 0.300 . . . . . . A 148 GLN N . 34716 1 1488 . 1 . 1 122 122 GLN NE2 N 15 115.179 0.300 . . . . . . A 148 GLN NE2 . 34716 1 1489 . 1 . 1 123 123 LYS H H 1 7.130 0.020 . . . . . . A 149 LYS H . 34716 1 1490 . 1 . 1 123 123 LYS HA H 1 4.713 0.020 . . . . . . A 149 LYS HA . 34716 1 1491 . 1 . 1 123 123 LYS HB2 H 1 1.781 0.020 . . . . . . A 149 LYS HB2 . 34716 1 1492 . 1 . 1 123 123 LYS HB3 H 1 1.536 0.020 . . . . . . A 149 LYS HB3 . 34716 1 1493 . 1 . 1 123 123 LYS HG2 H 1 0.927 0.020 . . . . . . A 149 LYS HG2 . 34716 1 1494 . 1 . 1 123 123 LYS HG3 H 1 0.896 0.020 . . . . . . A 149 LYS HG3 . 34716 1 1495 . 1 . 1 123 123 LYS HD2 H 1 1.212 0.020 . . . . . . A 149 LYS HD2 . 34716 1 1496 . 1 . 1 123 123 LYS HD3 H 1 1.170 0.020 . . . . . . A 149 LYS HD3 . 34716 1 1497 . 1 . 1 123 123 LYS CA C 13 54.583 0.300 . . . . . . A 149 LYS CA . 34716 1 1498 . 1 . 1 123 123 LYS CB C 13 35.892 0.300 . . . . . . A 149 LYS CB . 34716 1 1499 . 1 . 1 123 123 LYS CG C 13 23.887 0.300 . . . . . . A 149 LYS CG . 34716 1 1500 . 1 . 1 123 123 LYS CD C 13 27.091 0.300 . . . . . . A 149 LYS CD . 34716 1 1501 . 1 . 1 123 123 LYS CE C 13 44.122 0.300 . . . . . . A 149 LYS CE . 34716 1 1502 . 1 . 1 123 123 LYS N N 15 115.062 0.300 . . . . . . A 149 LYS N . 34716 1 1503 . 1 . 1 124 124 MET H H 1 8.880 0.020 . . . . . . A 150 MET H . 34716 1 1504 . 1 . 1 124 124 MET HA H 1 4.673 0.020 . . . . . . A 150 MET HA . 34716 1 1505 . 1 . 1 124 124 MET HB2 H 1 1.897 0.020 . . . . . . A 150 MET HB2 . 34716 1 1506 . 1 . 1 124 124 MET HB3 H 1 1.897 0.020 . . . . . . A 150 MET HB3 . 34716 1 1507 . 1 . 1 124 124 MET HG2 H 1 2.507 0.020 . . . . . . A 150 MET HG2 . 34716 1 1508 . 1 . 1 124 124 MET HG3 H 1 2.441 0.020 . . . . . . A 150 MET HG3 . 34716 1 1509 . 1 . 1 124 124 MET HE1 H 1 2.011 0.020 . . . . . . A 150 MET HE1 . 34716 1 1510 . 1 . 1 124 124 MET HE2 H 1 2.011 0.020 . . . . . . A 150 MET HE2 . 34716 1 1511 . 1 . 1 124 124 MET HE3 H 1 2.011 0.020 . . . . . . A 150 MET HE3 . 34716 1 1512 . 1 . 1 124 124 MET C C 13 175.422 0.300 . . . . . . A 150 MET C . 34716 1 1513 . 1 . 1 124 124 MET CA C 13 55.421 0.300 . . . . . . A 150 MET CA . 34716 1 1514 . 1 . 1 124 124 MET CB C 13 33.928 0.300 . . . . . . A 150 MET CB . 34716 1 1515 . 1 . 1 124 124 MET CG C 13 31.490 0.300 . . . . . . A 150 MET CG . 34716 1 1516 . 1 . 1 124 124 MET CE C 13 16.094 0.300 . . . . . . A 150 MET CE . 34716 1 1517 . 1 . 1 124 124 MET N N 15 121.455 0.300 . . . . . . A 150 MET N . 34716 1 1518 . 1 . 1 125 125 GLN H H 1 8.491 0.020 . . . . . . A 151 GLN H . 34716 1 1519 . 1 . 1 125 125 GLN HA H 1 4.228 0.020 . . . . . . A 151 GLN HA . 34716 1 1520 . 1 . 1 125 125 GLN HB2 H 1 1.851 0.020 . . . . . . A 151 GLN HB2 . 34716 1 1521 . 1 . 1 125 125 GLN HB3 H 1 1.605 0.020 . . . . . . A 151 GLN HB3 . 34716 1 1522 . 1 . 1 125 125 GLN HG2 H 1 2.127 0.020 . . . . . . A 151 GLN HG2 . 34716 1 1523 . 1 . 1 125 125 GLN HG3 H 1 2.127 0.020 . . . . . . A 151 GLN HG3 . 34716 1 1524 . 1 . 1 125 125 GLN HE21 H 1 7.350 0.020 . . . . . . A 151 GLN HE21 . 34716 1 1525 . 1 . 1 125 125 GLN HE22 H 1 6.717 0.020 . . . . . . A 151 GLN HE22 . 34716 1 1526 . 1 . 1 125 125 GLN C C 13 174.410 0.300 . . . . . . A 151 GLN C . 34716 1 1527 . 1 . 1 125 125 GLN CA C 13 56.010 0.300 . . . . . . A 151 GLN CA . 34716 1 1528 . 1 . 1 125 125 GLN CB C 13 30.759 0.300 . . . . . . A 151 GLN CB . 34716 1 1529 . 1 . 1 125 125 GLN CG C 13 34.010 0.300 . . . . . . A 151 GLN CG . 34716 1 1530 . 1 . 1 125 125 GLN N N 15 124.424 0.300 . . . . . . A 151 GLN N . 34716 1 1531 . 1 . 1 125 125 GLN NE2 N 15 109.901 0.300 . . . . . . A 151 GLN NE2 . 34716 1 1532 . 1 . 1 126 126 ALA H H 1 8.399 0.020 . . . . . . A 152 ALA H . 34716 1 1533 . 1 . 1 126 126 ALA HA H 1 4.357 0.020 . . . . . . A 152 ALA HA . 34716 1 1534 . 1 . 1 126 126 ALA HB1 H 1 1.311 0.020 . . . . . . A 152 ALA HB1 . 34716 1 1535 . 1 . 1 126 126 ALA HB2 H 1 1.311 0.020 . . . . . . A 152 ALA HB2 . 34716 1 1536 . 1 . 1 126 126 ALA HB3 H 1 1.311 0.020 . . . . . . A 152 ALA HB3 . 34716 1 1537 . 1 . 1 126 126 ALA C C 13 176.913 0.300 . . . . . . A 152 ALA C . 34716 1 1538 . 1 . 1 126 126 ALA CA C 13 52.175 0.300 . . . . . . A 152 ALA CA . 34716 1 1539 . 1 . 1 126 126 ALA CB C 13 19.909 0.300 . . . . . . A 152 ALA CB . 34716 1 1540 . 1 . 1 126 126 ALA N N 15 127.606 0.300 . . . . . . A 152 ALA N . 34716 1 1541 . 1 . 1 127 127 PHE H H 1 8.359 0.020 . . . . . . A 153 PHE H . 34716 1 1542 . 1 . 1 127 127 PHE HA H 1 4.681 0.020 . . . . . . A 153 PHE HA . 34716 1 1543 . 1 . 1 127 127 PHE HB2 H 1 3.115 0.020 . . . . . . A 153 PHE HB2 . 34716 1 1544 . 1 . 1 127 127 PHE HB3 H 1 2.970 0.020 . . . . . . A 153 PHE HB3 . 34716 1 1545 . 1 . 1 127 127 PHE C C 13 175.475 0.300 . . . . . . A 153 PHE C . 34716 1 1546 . 1 . 1 127 127 PHE CA C 13 57.520 0.300 . . . . . . A 153 PHE CA . 34716 1 1547 . 1 . 1 127 127 PHE CB C 13 40.223 0.300 . . . . . . A 153 PHE CB . 34716 1 1548 . 1 . 1 127 127 PHE N N 15 119.843 0.300 . . . . . . A 153 PHE N . 34716 1 1549 . 1 . 1 128 128 SER HA H 1 5.018 0.020 . . . . . . A 154 SER HA . 34716 1 1550 . 1 . 1 128 128 SER HB2 H 1 4.255 0.020 . . . . . . A 154 SER HB2 . 34716 1 1551 . 1 . 1 128 128 SER HB3 H 1 4.255 0.020 . . . . . . A 154 SER HB3 . 34716 1 1552 . 1 . 1 128 128 SER CA C 13 61.537 0.300 . . . . . . A 154 SER CA . 34716 1 1553 . 1 . 1 128 128 SER CB C 13 63.541 0.300 . . . . . . A 154 SER CB . 34716 1 1554 . 1 . 1 129 129 ASP H H 1 8.411 0.020 . . . . . . A 155 ASP H . 34716 1 1555 . 1 . 1 129 129 ASP HA H 1 4.575 0.020 . . . . . . A 155 ASP HA . 34716 1 1556 . 1 . 1 129 129 ASP HB2 H 1 2.687 0.020 . . . . . . A 155 ASP HB2 . 34716 1 1557 . 1 . 1 129 129 ASP HB3 H 1 2.687 0.020 . . . . . . A 155 ASP HB3 . 34716 1 1558 . 1 . 1 129 129 ASP C C 13 176.306 0.300 . . . . . . A 155 ASP C . 34716 1 1559 . 1 . 1 129 129 ASP CA C 13 54.126 0.300 . . . . . . A 155 ASP CA . 34716 1 1560 . 1 . 1 129 129 ASP CB C 13 41.415 0.300 . . . . . . A 155 ASP CB . 34716 1 1561 . 1 . 1 129 129 ASP N N 15 123.408 0.300 . . . . . . A 155 ASP N . 34716 1 1562 . 1 . 1 130 130 LYS H H 1 8.304 0.020 . . . . . . A 156 LYS H . 34716 1 1563 . 1 . 1 130 130 LYS HA H 1 4.237 0.020 . . . . . . A 156 LYS HA . 34716 1 1564 . 1 . 1 130 130 LYS HB2 H 1 1.852 0.020 . . . . . . A 156 LYS HB2 . 34716 1 1565 . 1 . 1 130 130 LYS HB3 H 1 1.729 0.020 . . . . . . A 156 LYS HB3 . 34716 1 1566 . 1 . 1 130 130 LYS HG2 H 1 1.434 0.020 . . . . . . A 156 LYS HG2 . 34716 1 1567 . 1 . 1 130 130 LYS HD2 H 1 1.638 0.020 . . . . . . A 156 LYS HD2 . 34716 1 1568 . 1 . 1 130 130 LYS HD3 H 1 1.638 0.020 . . . . . . A 156 LYS HD3 . 34716 1 1569 . 1 . 1 130 130 LYS HE2 H 1 2.977 0.020 . . . . . . A 156 LYS HE2 . 34716 1 1570 . 1 . 1 130 130 LYS HE3 H 1 2.977 0.020 . . . . . . A 156 LYS HE3 . 34716 1 1571 . 1 . 1 130 130 LYS C C 13 177.222 0.300 . . . . . . A 156 LYS C . 34716 1 1572 . 1 . 1 130 130 LYS CA C 13 56.697 0.300 . . . . . . A 156 LYS CA . 34716 1 1573 . 1 . 1 130 130 LYS CB C 13 32.622 0.300 . . . . . . A 156 LYS CB . 34716 1 1574 . 1 . 1 130 130 LYS CG C 13 24.528 0.300 . . . . . . A 156 LYS CG . 34716 1 1575 . 1 . 1 130 130 LYS CD C 13 28.797 0.300 . . . . . . A 156 LYS CD . 34716 1 1576 . 1 . 1 130 130 LYS CE C 13 41.986 0.300 . . . . . . A 156 LYS CE . 34716 1 1577 . 1 . 1 130 130 LYS N N 15 121.524 0.300 . . . . . . A 156 LYS N . 34716 1 1578 . 1 . 1 131 131 GLY H H 1 8.444 0.020 . . . . . . A 157 GLY H . 34716 1 1579 . 1 . 1 131 131 GLY HA2 H 1 3.910 0.020 . . . . . . A 157 GLY HA2 . 34716 1 1580 . 1 . 1 131 131 GLY HA3 H 1 3.910 0.020 . . . . . . A 157 GLY HA3 . 34716 1 1581 . 1 . 1 131 131 GLY C C 13 173.906 0.300 . . . . . . A 157 GLY C . 34716 1 1582 . 1 . 1 131 131 GLY CA C 13 45.267 0.300 . . . . . . A 157 GLY CA . 34716 1 1583 . 1 . 1 131 131 GLY N N 15 109.495 0.300 . . . . . . A 157 GLY N . 34716 1 1584 . 1 . 1 132 132 ARG H H 1 8.037 0.020 . . . . . . A 158 ARG H . 34716 1 1585 . 1 . 1 132 132 ARG HA H 1 3.888 0.020 . . . . . . A 158 ARG HA . 34716 1 1586 . 1 . 1 132 132 ARG C C 13 175.433 0.300 . . . . . . A 158 ARG C . 34716 1 1587 . 1 . 1 132 132 ARG CA C 13 55.973 0.300 . . . . . . A 158 ARG CA . 34716 1 1588 . 1 . 1 132 132 ARG CB C 13 30.753 0.300 . . . . . . A 158 ARG CB . 34716 1 1589 . 1 . 1 132 132 ARG N N 15 120.902 0.300 . . . . . . A 158 ARG N . 34716 1 1590 . 1 . 1 133 133 ARG H H 1 7.994 0.020 . . . . . . A 159 ARG H . 34716 1 1591 . 1 . 1 133 133 ARG HA H 1 4.740 0.020 . . . . . . A 159 ARG HA . 34716 1 1592 . 1 . 1 133 133 ARG HB2 H 1 1.679 0.020 . . . . . . A 159 ARG HB2 . 34716 1 1593 . 1 . 1 133 133 ARG HB3 H 1 1.679 0.020 . . . . . . A 159 ARG HB3 . 34716 1 1594 . 1 . 1 133 133 ARG HG2 H 1 1.724 0.020 . . . . . . A 159 ARG HG2 . 34716 1 1595 . 1 . 1 133 133 ARG HG3 H 1 1.565 0.020 . . . . . . A 159 ARG HG3 . 34716 1 1596 . 1 . 1 133 133 ARG HD2 H 1 3.157 0.020 . . . . . . A 159 ARG HD2 . 34716 1 1597 . 1 . 1 133 133 ARG HD3 H 1 3.157 0.020 . . . . . . A 159 ARG HD3 . 34716 1 1598 . 1 . 1 133 133 ARG CA C 13 57.314 0.300 . . . . . . A 159 ARG CA . 34716 1 1599 . 1 . 1 133 133 ARG CB C 13 31.332 0.300 . . . . . . A 159 ARG CB . 34716 1 1600 . 1 . 1 133 133 ARG CG C 13 27.038 0.300 . . . . . . A 159 ARG CG . 34716 1 1601 . 1 . 1 133 133 ARG CD C 13 43.295 0.300 . . . . . . A 159 ARG CD . 34716 1 1602 . 1 . 1 133 133 ARG N N 15 127.727 0.300 . . . . . . A 159 ARG N . 34716 1 1603 . 2 . 2 1 1 EU0 H2 H 1 7.415 0.000 . . . . . . B 206 EU0 H2 . 34716 1 1604 . 2 . 2 1 1 EU0 HA H 1 4.474 0.000 . . . . . . B 206 EU0 HA . 34716 1 1605 . 2 . 2 1 1 EU0 HB H 1 1.986 0.000 . . . . . . B 206 EU0 HB . 34716 1 1606 . 2 . 2 1 1 EU0 HG11 H 1 0.831 0.000 . 1 . . . . B 206 EU0 HG11 . 34716 1 1607 . 2 . 2 1 1 EU0 HG21 H 1 0.789 0.000 . 1 . . . . B 206 EU0 HG21 . 34716 1 1608 . 2 . 2 2 2 HYP HA H 1 4.548 0.000 . . . . . . B 207 HYP HA . 34716 1 1609 . 2 . 2 2 2 HYP HB2 H 1 2.150 0.000 . . . . . . B 207 HYP HB2 . 34716 1 1610 . 2 . 2 2 2 HYP HB3 H 1 2.205 0.000 . . . . . . B 207 HYP HB3 . 34716 1 1611 . 2 . 2 2 2 HYP HD22 H 1 3.497 0.000 . . . . . . B 207 HYP HD22 . 34716 1 1612 . 2 . 2 2 2 HYP HD23 H 1 3.895 0.000 . . . . . . B 207 HYP HD23 . 34716 1 1613 . 2 . 2 2 2 HYP HG H 1 4.638 0.000 . . . . . . B 207 HYP HG . 34716 1 1614 . 2 . 2 3 3 ILE H H 1 8.959 0.001 . . . . . . B 208 ILE H . 34716 1 1615 . 2 . 2 3 3 ILE HA H 1 4.874 0.002 . . . . . . B 208 ILE HA . 34716 1 1616 . 2 . 2 3 3 ILE HB H 1 2.273 0.001 . . . . . . B 208 ILE HB . 34716 1 1617 . 2 . 2 3 3 ILE HG12 H 1 0.897 0.000 . . . . . . B 208 ILE HG12 . 34716 1 1618 . 2 . 2 3 3 ILE HG13 H 1 1.997 0.002 . . . . . . B 208 ILE HG13 . 34716 1 1619 . 2 . 2 3 3 ILE HG21 H 1 0.816 0.002 . . . . . . B 208 ILE HG21 . 34716 1 1620 . 2 . 2 3 3 ILE HG22 H 1 0.816 0.002 . . . . . . B 208 ILE HG22 . 34716 1 1621 . 2 . 2 3 3 ILE HG23 H 1 0.816 0.002 . . . . . . B 208 ILE HG23 . 34716 1 1622 . 2 . 2 3 3 ILE HD11 H 1 0.853 0.001 . . . . . . B 208 ILE HD11 . 34716 1 1623 . 2 . 2 3 3 ILE HD12 H 1 0.853 0.001 . . . . . . B 208 ILE HD12 . 34716 1 1624 . 2 . 2 3 3 ILE HD13 H 1 0.853 0.001 . . . . . . B 208 ILE HD13 . 34716 1 1625 . 2 . 2 4 4 THR H H 1 8.704 0.000 . . . . . . B 209 THR H . 34716 1 1626 . 2 . 2 4 4 THR HA H 1 5.006 0.001 . . . . . . B 209 THR HA . 34716 1 1627 . 2 . 2 4 4 THR HB H 1 3.983 0.000 . . . . . . B 209 THR HB . 34716 1 1628 . 2 . 2 4 4 THR HG21 H 1 1.103 0.002 . . . . . . B 209 THR HG21 . 34716 1 1629 . 2 . 2 4 4 THR HG22 H 1 1.103 0.002 . . . . . . B 209 THR HG22 . 34716 1 1630 . 2 . 2 4 4 THR HG23 H 1 1.103 0.002 . . . . . . B 209 THR HG23 . 34716 1 1631 . 2 . 2 5 5 TYR H H 1 8.926 0.000 . . . . . . B 210 TYR H . 34716 1 1632 . 2 . 2 5 5 TYR HA H 1 5.924 0.001 . . . . . . B 210 TYR HA . 34716 1 1633 . 2 . 2 5 5 TYR HB2 H 1 2.439 0.002 . . . . . . B 210 TYR HB2 . 34716 1 1634 . 2 . 2 5 5 TYR HB3 H 1 2.852 0.001 . . . . . . B 210 TYR HB3 . 34716 1 1635 . 2 . 2 5 5 TYR HD1 H 1 6.911 0.001 . . . . . . B 210 TYR HD1 . 34716 1 1636 . 2 . 2 5 5 TYR HD2 H 1 6.911 0.001 . . . . . . B 210 TYR HD2 . 34716 1 1637 . 2 . 2 5 5 TYR HE1 H 1 6.662 0.001 . . . . . . B 210 TYR HE1 . 34716 1 1638 . 2 . 2 5 5 TYR HE2 H 1 6.662 0.001 . . . . . . B 210 TYR HE2 . 34716 1 1639 . 2 . 2 6 6 LE1 H8 H 1 1.282 0.003 . . . . . . B 211 LE1 H8 . 34716 1 1640 . 2 . 2 6 6 LE1 H8A H 1 1.282 0.003 . . . . . . B 211 LE1 H8A . 34716 1 1641 . 2 . 2 6 6 LE1 H8B H 1 1.282 0.003 . . . . . . B 211 LE1 H8B . 34716 1 1642 . 2 . 2 6 6 LE1 H9 H 1 1.093 0.000 . . . . . . B 211 LE1 H9 . 34716 1 1643 . 2 . 2 6 6 LE1 H9A H 1 1.093 0.000 . . . . . . B 211 LE1 H9A . 34716 1 1644 . 2 . 2 6 6 LE1 H9B H 1 1.093 0.000 . . . . . . B 211 LE1 H9B . 34716 1 1645 . 2 . 2 6 6 LE1 HA H 1 4.980 0.002 . . . . . . B 211 LE1 HA . 34716 1 1646 . 2 . 2 6 6 LE1 HN H 1 9.109 0.000 . . . . . . B 211 LE1 HN . 34716 1 1647 . 2 . 2 7 7 ASN H H 1 8.319 0.000 . . . . . . B 212 ASN H . 34716 1 1648 . 2 . 2 7 7 ASN HA H 1 5.080 0.000 . . . . . . B 212 ASN HA . 34716 1 1649 . 2 . 2 7 7 ASN HB2 H 1 2.854 0.002 . . . . . . B 212 ASN HB2 . 34716 1 1650 . 2 . 2 7 7 ASN HB3 H 1 3.356 0.002 . . . . . . B 212 ASN HB3 . 34716 1 1651 . 2 . 2 7 7 ASN HD21 H 1 8.139 0.000 . . . . . . B 212 ASN HD21 . 34716 1 1652 . 2 . 2 7 7 ASN HD22 H 1 6.976 0.000 . . . . . . B 212 ASN HD22 . 34716 1 1653 . 2 . 2 8 8 ARG H H 1 8.916 0.000 . . . . . . B 213 ARG H . 34716 1 1654 . 2 . 2 8 8 ARG HA H 1 4.148 0.001 . . . . . . B 213 ARG HA . 34716 1 1655 . 2 . 2 8 8 ARG HB2 H 1 1.735 0.000 . . . . . . B 213 ARG HB2 . 34716 1 1656 . 2 . 2 8 8 ARG HB3 H 1 1.835 0.000 . . . . . . B 213 ARG HB3 . 34716 1 1657 . 2 . 2 8 8 ARG HG2 H 1 1.533 0.004 . . . . . . B 213 ARG HG2 . 34716 1 1658 . 2 . 2 8 8 ARG HG3 H 1 1.653 0.000 . . . . . . B 213 ARG HG3 . 34716 1 1659 . 2 . 2 8 8 ARG HD2 H 1 3.191 0.001 . . . . . . B 213 ARG HD2 . 34716 1 1660 . 2 . 2 8 8 ARG HD3 H 1 3.191 0.001 . . . . . . B 213 ARG HD3 . 34716 1 1661 . 2 . 2 9 9 DAB H H 1 8.218 0.000 . . . . . . B 214 DAB H . 34716 1 1662 . 2 . 2 9 9 DAB HA H 1 4.397 0.002 . . . . . . B 214 DAB HA . 34716 1 1663 . 2 . 2 9 9 DAB HB2 H 1 2.352 0.000 . . . . . . B 214 DAB HB2 . 34716 1 1664 . 2 . 2 9 9 DAB HB3 H 1 2.681 0.000 . . . . . . B 214 DAB HB3 . 34716 1 1665 . 2 . 2 9 9 DAB HG2 H 1 3.193 0.001 . . . . . . B 214 DAB HG2 . 34716 1 1666 . 2 . 2 9 9 DAB HG3 H 1 3.281 0.001 . . . . . . B 214 DAB HG3 . 34716 1 1667 . 2 . 2 10 10 THR H H 1 8.259 0.000 . . . . . . B 215 THR H . 34716 1 1668 . 2 . 2 10 10 THR HA H 1 4.466 0.000 . . . . . . B 215 THR HA . 34716 1 1669 . 2 . 2 10 10 THR HB H 1 4.400 0.000 . . . . . . B 215 THR HB . 34716 1 1670 . 2 . 2 10 10 THR HG21 H 1 1.264 0.001 . . . . . . B 215 THR HG21 . 34716 1 1671 . 2 . 2 10 10 THR HG22 H 1 1.264 0.001 . . . . . . B 215 THR HG22 . 34716 1 1672 . 2 . 2 10 10 THR HG23 H 1 1.264 0.001 . . . . . . B 215 THR HG23 . 34716 1 1673 . 2 . 2 11 11 4FO H H 1 8.456 0.001 . . . . . . B 216 4FO H . 34716 1 1674 . 2 . 2 11 11 4FO HA H 1 4.483 0.001 . . . . . . B 216 4FO HA . 34716 1 1675 . 2 . 2 11 11 4FO HB2 H 1 2.137 0.002 . . . . . . B 216 4FO HB2 . 34716 1 1676 . 2 . 2 11 11 4FO HB3 H 1 2.271 0.000 . . . . . . B 216 4FO HB3 . 34716 1 1677 . 2 . 2 11 11 4FO HG2 H 1 3.018 0.002 . . . . . . B 216 4FO HG2 . 34716 1 1678 . 2 . 2 11 11 4FO HG3 H 1 3.134 0.004 . . . . . . B 216 4FO HG3 . 34716 1 1679 . 2 . 2 12 12 LYS H H 1 7.870 0.002 . . . . . . B 217 LYS H . 34716 1 1680 . 2 . 2 12 12 LYS HA H 1 4.520 0.000 . . . . . . B 217 LYS HA . 34716 1 1681 . 2 . 2 12 12 LYS HB2 H 1 1.810 0.000 . . . . . . B 217 LYS HB2 . 34716 1 1682 . 2 . 2 12 12 LYS HB3 H 1 1.876 0.000 . . . . . . B 217 LYS HB3 . 34716 1 1683 . 2 . 2 12 12 LYS HG2 H 1 1.369 0.000 . . . . . . B 217 LYS HG2 . 34716 1 1684 . 2 . 2 12 12 LYS HG3 H 1 1.441 0.000 . . . . . . B 217 LYS HG3 . 34716 1 1685 . 2 . 2 12 12 LYS HD2 H 1 1.696 0.000 . . . . . . B 217 LYS HD2 . 34716 1 1686 . 2 . 2 12 12 LYS HD3 H 1 1.696 0.000 . . . . . . B 217 LYS HD3 . 34716 1 1687 . 2 . 2 12 12 LYS HE2 H 1 3.019 0.004 . . . . . . B 217 LYS HE2 . 34716 1 1688 . 2 . 2 12 12 LYS HE3 H 1 3.019 0.004 . . . . . . B 217 LYS HE3 . 34716 1 1689 . 2 . 2 13 13 CYS H H 1 8.911 0.000 . . . . . . B 218 CYS H . 34716 1 1690 . 2 . 2 13 13 CYS HA H 1 5.825 0.000 . . . . . . B 218 CYS HA . 34716 1 1691 . 2 . 2 13 13 CYS HB2 H 1 2.737 0.000 . . . . . . B 218 CYS HB2 . 34716 1 1692 . 2 . 2 13 13 CYS HB3 H 1 2.865 0.003 . . . . . . B 218 CYS HB3 . 34716 1 1693 . 2 . 2 14 14 DAB H H 1 8.782 0.000 . . . . . . B 219 DAB H . 34716 1 1694 . 2 . 2 14 14 DAB HA H 1 4.501 0.000 . . . . . . B 219 DAB HA . 34716 1 1695 . 2 . 2 14 14 DAB HB2 H 1 1.249 0.000 . . . . . . B 219 DAB HB2 . 34716 1 1696 . 2 . 2 14 14 DAB HB3 H 1 1.925 0.000 . . . . . . B 219 DAB HB3 . 34716 1 1697 . 2 . 2 14 14 DAB HG2 H 1 2.857 0.002 . . . . . . B 219 DAB HG2 . 34716 1 1698 . 2 . 2 14 14 DAB HG3 H 1 3.039 0.000 . . . . . . B 219 DAB HG3 . 34716 1 1699 . 2 . 2 15 15 ARG H H 1 8.404 0.000 . . . . . . B 220 ARG H . 34716 1 1700 . 2 . 2 15 15 ARG HA H 1 4.977 0.001 . . . . . . B 220 ARG HA . 34716 1 1701 . 2 . 2 15 15 ARG HB2 H 1 1.774 0.005 . . . . . . B 220 ARG HB2 . 34716 1 1702 . 2 . 2 15 15 ARG HB3 H 1 1.774 0.005 . . . . . . B 220 ARG HB3 . 34716 1 1703 . 2 . 2 15 15 ARG HG2 H 1 1.611 0.001 . . . . . . B 220 ARG HG2 . 34716 1 1704 . 2 . 2 15 15 ARG HG3 H 1 1.695 0.000 . . . . . . B 220 ARG HG3 . 34716 1 1705 . 2 . 2 15 15 ARG HD2 H 1 3.197 0.001 . . . . . . B 220 ARG HD2 . 34716 1 1706 . 2 . 2 15 15 ARG HD3 H 1 3.197 0.001 . . . . . . B 220 ARG HD3 . 34716 1 1707 . 2 . 2 16 16 TYR H H 1 8.828 0.000 . . . . . . B 221 TYR H . 34716 1 1708 . 2 . 2 16 16 TYR HB2 H 1 2.760 0.001 . . . . . . B 221 TYR HB2 . 34716 1 1709 . 2 . 2 16 16 TYR HB3 H 1 2.987 0.002 . . . . . . B 221 TYR HB3 . 34716 1 1710 . 2 . 2 16 16 TYR HD1 H 1 6.992 0.001 . . . . . . B 221 TYR HD1 . 34716 1 1711 . 2 . 2 16 16 TYR HD2 H 1 6.992 0.001 . . . . . . B 221 TYR HD2 . 34716 1 1712 . 2 . 2 16 16 TYR HE1 H 1 6.393 0.002 . . . . . . B 221 TYR HE1 . 34716 1 1713 . 2 . 2 16 16 TYR HE2 H 1 6.393 0.002 . . . . . . B 221 TYR HE2 . 34716 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 34716 _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 9 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 H #INAME 2 HN #INAME 3 N #SPECTRUM N15NOESY H HN N 1 4.704 7.477 119.143 1 T 1.538e+05 0.00e+00 a 0 - - - 2 4.548 7.477 119.086 1 T 2.772e+04 0.00e+00 a 0 - - - 3 4.211 7.477 119.150 1 T 4.660e+05 0.00e+00 a 0 - - - 6 2.978 7.475 119.074 1 T 4.665e+04 0.00e+00 a 0 - - - 7 2.776 7.511 118.825 1 T 4.130e+04 0.00e+00 a 0 - - - 8 2.747 7.477 119.144 1 T 6.219e+04 0.00e+00 a 0 - - - 10 2.519 7.494 118.759 1 T 2.601e+04 0.00e+00 a 0 - - - 13 1.543 7.515 118.861 1 T 3.185e+04 0.00e+00 a 0 - - - 14 1.460 7.478 119.150 1 T 7.766e+04 0.00e+00 a 0 - - - 15 1.128 7.519 118.917 1 T 4.830e+04 0.00e+00 a 0 - - - 16 1.088 7.477 119.146 1 T 6.398e+05 0.00e+00 a 0 - - - 17 0.536 7.474 119.166 1 T 5.741e+04 0.00e+00 a 0 - - - 18 5.265 7.472 119.140 1 T 4.962e+04 0.00e+00 a 0 - - - 20 5.068 7.476 119.185 1 T 1.886e+05 0.00e+00 a 0 - - - 21 9.449 7.476 119.102 1 T 1.565e+05 0.00e+00 a 0 - - - 22 8.903 7.474 119.260 1 T 3.689e+04 0.00e+00 a 0 - - - 23 8.615 7.485 119.146 1 T 3.556e+04 0.00e+00 a 0 - - - 26 8.280 7.473 119.171 1 T 6.816e+04 0.00e+00 a 0 - - - 27 4.806 8.662 126.115 1 T 9.811e+04 0.00e+00 a 0 - - - 28 4.603 8.681 126.523 1 T 3.577e+05 0.00e+00 a 0 - - - 29 3.425 8.680 126.570 1 T 4.584e+04 0.00e+00 a 0 - - - 32 1.992 8.681 126.576 1 T 1.593e+05 0.00e+00 a 0 - - - 33 1.582 8.681 126.515 1 T 7.857e+04 0.00e+00 a 0 - - - 34 1.076 8.670 126.251 1 T 9.000e+04 0.00e+00 a 0 - - - 35 1.027 8.678 126.458 1 T 6.453e+04 0.00e+00 a 0 - - - 36 0.829 8.729 126.435 1 T 2.875e+04 0.00e+00 a 0 - - - 37 0.793 8.640 126.845 1 T 4.794e+04 0.00e+00 a 0 - - - 38 0.806 8.681 126.484 1 T 2.847e+05 0.00e+00 a 0 - - - 41 5.237 8.683 126.292 1 T 3.878e+04 0.00e+00 a 0 - - - 42 10.051 8.680 126.572 1 T 6.243e+04 0.00e+00 a 0 1334 4320 4321 45 4.780 6.830 114.955 1 T 3.564e+04 0.00e+00 a 0 - - - 46 4.760 6.822 115.163 1 T 4.456e+04 0.00e+00 a 0 - - - 48 2.181 6.828 115.166 1 T 6.636e+04 0.00e+00 a 0 - - - 49 2.102 6.832 114.969 1 T 6.232e+04 0.00e+00 a 0 - - - 50 1.864 6.827 114.893 1 T 3.166e+04 0.00e+00 a 0 - - - 51 1.561 6.826 115.200 1 T 6.150e+04 0.00e+00 a 0 - - - 52 1.505 6.834 114.918 1 T 2.796e+04 0.00e+00 a 0 - - - 53 7.508 6.827 115.219 1 T 5.739e+05 0.00e+00 a 0 - - - 54 4.790 8.458 119.546 1 T 3.115e+04 0.00e+00 a 0 - - - 55 4.591 8.471 119.526 1 T 1.252e+05 0.00e+00 a 0 - - - 56 4.560 8.488 119.825 1 T 6.182e+04 0.00e+00 a 0 - - - 57 4.450 8.472 119.809 1 T 4.590e+04 0.00e+00 a 0 - - - 58 4.412 8.480 119.522 1 T 4.191e+04 0.00e+00 a 0 - - - 60 2.346 8.439 119.830 1 T 2.637e+04 0.00e+00 a 0 - - - 61 2.357 8.471 119.491 1 T 1.546e+05 0.00e+00 a 0 - - - 62 2.173 8.477 119.632 1 T 9.640e+04 0.00e+00 a 0 - - - 63 1.942 8.507 119.745 1 T 2.880e+04 0.00e+00 a 0 - - - 64 1.949 8.473 119.467 1 T 7.253e+04 0.00e+00 a 0 - - - 65 1.729 8.474 119.482 1 T 3.171e+05 0.00e+00 a 0 - - - 66 1.466 8.473 119.519 1 T 1.491e+05 0.00e+00 a 0 - - - 67 1.263 8.479 119.653 1 T 6.775e+04 0.00e+00 a 0 - - - 70 5.453 8.473 119.504 1 T 4.017e+05 0.00e+00 a 0 - - - 72 5.022 8.479 119.713 1 T 3.440e+04 0.00e+00 a 0 - - - 73 9.148 8.480 119.451 1 T 4.271e+04 0.00e+00 a 0 - - - 74 4.754 7.600 115.066 1 T 5.470e+04 0.00e+00 a 0 - - - 77 3.949 7.570 115.479 1 T 3.610e+04 0.00e+00 a 0 - - - 78 3.943 7.604 115.188 1 T 8.709e+04 0.00e+00 a 0 - - - 79 2.254 7.591 115.231 1 T 5.069e+04 0.00e+00 a 0 - - - 80 2.224 7.578 115.562 1 T 2.911e+04 0.00e+00 a 0 - - - 88 4.981 9.721 128.627 1 T 6.959e+04 0.00e+00 a 0 - - - 89 4.768 9.723 128.780 1 T 4.408e+04 0.00e+00 a 0 - - - 90 2.140 9.718 128.642 1 T 1.562e+05 0.00e+00 a 0 - - - 91 1.948 9.720 128.716 1 T 8.599e+04 0.00e+00 a 0 - - - 92 1.044 9.723 128.688 1 T 1.510e+05 0.00e+00 a 0 - - - 94 1.032 9.771 128.490 1 T 2.592e+04 0.00e+00 a 0 - - - 95 0.858 9.720 128.667 1 T 3.294e+05 0.00e+00 a 0 - - - 96 9.309 9.721 128.647 1 T 1.164e+05 0.00e+00 a 0 - - - 97 9.135 9.721 128.705 1 T 4.108e+04 0.00e+00 a 0 - - - 99 7.256 9.728 128.980 1 T 3.466e+04 0.00e+00 a 0 - - - 101 5.726 9.722 128.686 1 T 3.299e+05 0.00e+00 a 0 - - - 103 5.497 9.724 128.813 1 T 5.879e+04 0.00e+00 a 0 - - - 105 4.798 7.552 118.728 1 T 2.409e+05 0.00e+00 a 0 - - - 106 4.752 7.576 118.503 1 T 3.834e+05 0.00e+00 a 0 - - - 107 4.759 7.622 118.363 1 T 3.010e+04 0.00e+00 a 0 - - - 108 4.452 7.566 118.610 1 T 6.518e+04 0.00e+00 a 0 - - - 109 4.472 7.621 118.444 1 T 2.453e+05 0.00e+00 a 0 - - - 110 4.163 7.576 118.359 1 T 3.573e+04 0.00e+00 a 0 - - - 112 3.983 7.557 118.662 1 T 9.530e+04 0.00e+00 a 0 - - - 113 3.991 7.624 118.392 1 T 4.737e+04 0.00e+00 a 0 - - - 115 2.993 7.609 118.493 1 T 5.295e+04 0.00e+00 a 0 - - - 117 2.844 7.551 118.756 1 T 1.662e+05 0.00e+00 a 0 - - - 118 2.517 7.549 118.740 1 T 2.742e+05 0.00e+00 a 0 - - - 119 2.350 7.548 118.819 1 T 5.549e+04 0.00e+00 a 0 - - - 120 2.132 7.552 118.881 1 T 3.042e+04 0.00e+00 a 0 - - - 122 2.072 7.622 118.498 1 T 8.869e+04 0.00e+00 a 0 - - - 123 1.731 7.595 118.433 1 T 2.609e+04 0.00e+00 a 0 - - - 124 1.577 7.575 118.509 1 T 2.120e+05 0.00e+00 a 0 - - - 126 1.173 7.553 118.631 1 T 8.201e+04 0.00e+00 a 0 - - - 128 1.105 7.572 118.392 1 T 7.808e+04 0.00e+00 a 0 - - - 129 0.929 7.617 118.428 1 T 1.464e+05 0.00e+00 a 0 - - - 131 0.829 7.579 118.632 1 T 6.125e+04 0.00e+00 a 0 - - - 133 0.803 7.618 118.460 1 T 1.964e+05 0.00e+00 a 0 - - - 135 5.530 7.616 118.465 1 T 1.267e+05 0.00e+00 a 0 - - - 136 5.276 7.575 118.484 1 T 1.357e+05 0.00e+00 a 0 - - - 140 8.548 7.572 118.573 1 T 5.723e+04 0.00e+00 a 0 - - - 142 8.187 7.621 118.480 1 T 8.542e+04 0.00e+00 a 0 - - - 143 1.944 7.637 118.361 1 T 3.042e+04 0.00e+00 a 0 - - - 145 4.514 8.898 128.014 1 T 3.284e+05 0.00e+00 a 0 - - - 146 4.005 8.886 128.108 1 T 3.021e+04 0.00e+00 a 0 - - - 148 2.895 8.897 128.107 1 T 3.692e+04 0.00e+00 a 0 - - - 149 2.689 8.898 128.105 1 T 5.149e+04 0.00e+00 a 0 - - - 152 1.493 8.896 128.046 1 T 1.569e+05 0.00e+00 a 0 - - - 154 1.154 8.903 127.892 1 T 3.249e+04 0.00e+00 a 0 - - - 156 0.664 8.898 128.040 1 T 1.832e+05 0.00e+00 a 0 - - - 159 7.782 8.899 128.036 1 T 1.064e+05 0.00e+00 a 0 1055 570 569 160 7.029 8.895 128.101 1 T 4.546e+04 0.00e+00 a 0 - - - 161 6.608 8.904 128.163 1 T 3.366e+04 0.00e+00 a 0 - - - 162 5.359 8.901 128.069 1 T 8.183e+04 0.00e+00 a 0 - - - 164 5.146 8.888 128.053 1 T 2.929e+04 0.00e+00 a 0 - - - 165 9.347 8.944 127.868 1 T 2.819e+04 0.00e+00 a 0 - - - 166 4.763 7.142 113.507 1 T 3.470e+04 0.00e+00 a 0 - - - 167 4.407 7.136 113.763 1 T 3.763e+04 0.00e+00 a 0 - - - 169 2.743 7.137 113.664 1 T 9.799e+04 0.00e+00 a 0 - - - 170 2.522 7.134 113.665 1 T 2.800e+04 0.00e+00 a 0 - - - 171 2.350 7.137 113.583 1 T 5.282e+04 0.00e+00 a 0 - - - 173 1.188 7.140 113.658 1 T 3.940e+04 0.00e+00 a 0 - - - 174 6.786 7.139 113.637 1 T 4.226e+04 0.00e+00 a 0 - - - 177 4.741 8.147 123.284 1 T 4.200e+04 0.00e+00 a 0 - - - 178 4.492 8.146 123.246 1 T 1.344e+05 0.00e+00 a 0 - - - 179 4.438 8.115 122.878 1 T 5.880e+05 0.00e+00 a 0 - - - 181 2.334 8.148 123.283 1 T 2.900e+05 0.00e+00 a 0 - - - 182 2.105 8.148 123.260 1 T 1.846e+05 0.00e+00 a 0 - - - 184 1.725 8.117 122.865 1 T 2.313e+05 0.00e+00 a 0 - - - 185 1.442 8.148 123.249 1 T 5.709e+04 0.00e+00 a 0 - - - 186 1.374 8.114 122.887 1 T 1.438e+05 0.00e+00 a 0 - - - 187 1.364 8.084 122.739 1 T 2.845e+04 0.00e+00 a 0 - - - 190 0.898 8.149 123.285 1 T 1.181e+05 0.00e+00 a 0 - 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- - 1801 0.364 8.978 124.581 1 T 2.925e+04 0.00e+00 a 0 - - - 1802 0.338 8.950 124.601 1 T 7.165e+04 0.00e+00 a 0 - - - 1803 8.496 8.949 124.615 1 T 3.037e+04 0.00e+00 a 0 - - - 1807 5.315 8.950 124.601 1 T 4.163e+05 0.00e+00 a 0 - - - 1808 5.238 8.995 125.041 1 T 3.327e+04 0.00e+00 a 0 - - - 1809 5.063 8.948 124.502 1 T 7.030e+04 0.00e+00 a 0 - - - 1810 2.847 6.832 111.326 1 T 2.525e+04 0.00e+00 a 0 - - - 1811 2.816 6.820 111.236 1 T 4.246e+04 0.00e+00 a 0 - - - 1812 2.146 6.822 111.409 1 T 1.114e+05 0.00e+00 a 0 - - - 1813 1.482 6.824 111.369 1 T 3.492e+04 0.00e+00 a 0 - - - 1815 7.229 6.807 111.236 1 T 3.021e+04 0.00e+00 a 0 - - - 1817 4.150 8.195 107.705 1 T 4.231e+04 0.00e+00 a 0 - - - 1818 5.278 8.202 107.851 1 T 3.357e+04 0.00e+00 a 0 - - - 1819 8.537 8.277 107.888 1 T 4.075e+04 0.00e+00 a 0 - - - 1820 8.520 8.243 107.696 1 T 2.605e+04 0.00e+00 a 0 - - - 1824 8.438 9.307 127.817 1 T 2.935e+04 0.00e+00 a 0 - - - 1825 4.754 7.996 127.732 1 T 3.431e+05 0.00e+00 a 0 - - - 1826 4.323 7.996 127.714 1 T 3.444e+05 0.00e+00 a 0 - - - 1827 4.143 7.988 127.772 1 T 1.084e+05 0.00e+00 a 0 - - - 1828 1.816 7.997 127.792 1 T 6.428e+04 0.00e+00 a 0 - - - 1829 1.685 7.996 127.669 1 T 1.185e+05 0.00e+00 a 0 - - - 1834 4.755 7.360 111.581 1 T 5.730e+04 0.00e+00 a 0 - - - 1835 2.903 7.354 111.574 1 T 4.709e+04 0.00e+00 a 0 - - - 1836 2.637 7.357 111.542 1 T 9.534e+04 0.00e+00 a 0 - - - 1837 0.794 7.356 111.606 1 T 1.793e+05 0.00e+00 a 0 - - - 1840 6.652 7.357 111.589 1 T 1.255e+06 0.00e+00 a 0 - - - 1841 5.682 7.357 111.642 1 T 6.267e+04 0.00e+00 a 0 - - - 1842 8.543 7.356 111.644 1 T 4.458e+04 0.00e+00 a 0 - - - 1843 8.814 8.528 120.867 1 T 4.061e+04 0.00e+00 a 0 - - - 1844 4.868 7.703 113.335 1 T 4.682e+04 0.00e+00 a 0 - - - 1845 4.627 7.702 113.436 1 T 3.020e+05 0.00e+00 a 0 - - - 1846 3.892 7.704 113.310 1 T 5.729e+04 0.00e+00 a 0 - - - 1847 3.766 7.703 113.409 1 T 2.252e+05 0.00e+00 a 0 - - - 1848 2.757 7.704 113.420 1 T 8.162e+04 0.00e+00 a 0 - - - 1849 2.176 7.703 113.462 1 T 1.115e+05 0.00e+00 a 0 - - - 1850 1.977 7.704 113.428 1 T 1.211e+05 0.00e+00 a 0 - - - 1851 1.673 7.704 113.437 1 T 5.778e+04 0.00e+00 a 0 - - - 1853 7.388 7.699 113.395 1 T 2.725e+04 0.00e+00 a 0 - - - 1854 6.813 7.656 113.559 1 T 2.138e+04 0.00e+00 a 0 - - - 1855 8.426 7.704 113.443 1 T 3.512e+05 0.00e+00 a 0 - - - 1857 4.978 7.916 124.093 1 T 1.250e+05 0.00e+00 a 0 - - - 1858 4.570 7.916 124.097 1 T 3.007e+05 0.00e+00 a 0 - - - 1860 4.317 7.919 124.089 1 T 9.014e+04 0.00e+00 a 0 - - - 1861 2.674 7.919 124.135 1 T 1.704e+05 0.00e+00 a 0 - - - 1862 2.468 7.915 124.087 1 T 1.685e+05 0.00e+00 a 0 - - - 1863 2.105 7.915 124.099 1 T 1.365e+05 0.00e+00 a 0 - - - 1864 1.961 7.917 124.130 1 T 1.367e+05 0.00e+00 a 0 - - - 1867 8.779 7.907 124.531 1 T 2.657e+04 0.00e+00 a 0 - - - 1868 8.763 7.913 124.222 1 T 4.051e+04 0.00e+00 a 0 - - - 1870 3.434 10.036 131.193 1 T 1.031e+05 0.00e+00 a 0 - - - 1871 2.655 10.035 131.206 1 T 1.006e+05 0.00e+00 a 0 - - - 1872 1.972 10.039 131.143 1 T 9.005e+04 0.00e+00 a 0 - - - 1874 1.888 10.042 131.211 1 T 6.247e+04 0.00e+00 a 0 - - - 1875 1.601 10.037 131.116 1 T 4.402e+04 0.00e+00 a 0 - - - 1876 1.466 10.030 131.042 1 T 3.415e+04 0.00e+00 a 0 - - - 1877 1.324 10.041 131.112 1 T 2.742e+04 0.00e+00 a 0 - - - 1878 0.788 10.035 131.223 1 T 9.788e+04 0.00e+00 a 0 - - - 1880 8.672 10.036 131.297 1 T 7.013e+04 0.00e+00 a 0 - - - 1881 8.672 9.993 131.094 1 T 1.649e+04 0.00e+00 a 0 - - - 1882 5.682 10.039 131.154 1 T 5.253e+04 0.00e+00 a 0 - - - 1883 5.464 10.037 131.146 1 T 7.003e+04 0.00e+00 a 0 - - - 1885 5.060 10.038 131.203 1 T 2.993e+05 0.00e+00 a 0 - - - 1886 1.181 7.707 103.545 1 T 2.353e+05 0.00e+00 a 0 - - - 1887 2.554 7.707 103.545 1 T 5.570e+04 0.00e+00 a 0 - - - 1888 2.892 7.707 103.545 1 T 4.410e+04 0.00e+00 a 0 - - - 1889 3.992 7.711 103.545 1 T 1.414e+05 0.00e+00 a 0 - - - 1890 4.239 7.707 103.545 1 T 4.063e+04 0.00e+00 a 0 - - - 1891 4.539 7.711 103.545 1 T 5.852e+04 0.00e+00 a 0 - - - 1892 4.760 7.711 103.545 1 T 1.102e+05 0.00e+00 a 0 - - - 1893 9.003 7.708 103.545 1 T 6.700e+04 0.00e+00 a 0 - - - 1894 8.368 9.307 114.374 1 T 3.198e+04 0.00e+00 a 0 - - - 2000 7.483 6.907 112.348 1 T 9.566e+04 0.00e+00 a 0 - - - 2001 7.857 6.740 112.348 1 T 2.257e+05 0.00e+00 a 0 - - - ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 13.656 ppm . . . 4.7 . . 34716 1 2 . . H 1 HN . 'not observed' 11 ppm . . . 4.7 . . 34716 1 3 . . N 15 N . 'not observed' 35 ppm . . . 4.7 . . 34716 1 stop_ save_