data_34802 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34802 _Entry.Title ; Solution structure of thanatin analogue 7 in complex with LptAm(Ab)1.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-04 _Entry.Accession_date 2023-04-04 _Entry.Last_release_date 2023-04-21 _Entry.Original_release_date 2023-04-21 _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. . . 34802 2 K. Moehle K. . . . 34802 3 O. Zerbe O. . . . 34802 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 34802 'STRUCTURE FROM CYANA 3.98.13' . 34802 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34802 spectral_peak_list 1 34802 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 527 34802 '15N chemical shifts' 129 34802 '1H chemical shifts' 942 34802 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-09-02 2023-04-04 update BMRB 'update entry citation' 34802 1 . . 2023-06-06 2023-04-04 original author 'original release' 34802 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8ONU 'BMRB Entry Tracking System' 34802 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34802 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37298811 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Early Molecular Insights into Thanatin Analogues Binding to A. baumannii LptA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full 'Molecules (Basel, Switzerland)' _Citation.Journal_volume 28 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1420-3049 _Citation.Journal_CSD 0353 _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 4335 _Citation.Page_last 4335 _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 K. Oi K. K. . . 34802 1 2 K. Moehle K. . . . 34802 1 3 M. Schuster M. . . . 34802 1 4 O. Zerbe O. . . . 34802 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34802 _Assembly.ID 1 _Assembly.Name 'Lipopolysaccharide export system protein LptA, Thanatin analogue 7' _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 . . . . . . 34802 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34802 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34802 _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 ; GLPSDRNQQISLVADRATYN EKTGLTTYTGNVVIEQGTMK LQADSIVATLNSKREIQTIT AKGRPSKFQQQISADKGIAR GEGQTIVYNADTGIITLSGG AYLYQDGSSIRGNTLKYSMN KGDVEAQGSSSNR ; _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 14265.767 _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 32 GLY . 34802 1 2 33 LEU . 34802 1 3 34 PRO . 34802 1 4 35 SER . 34802 1 5 36 ASP . 34802 1 6 37 ARG . 34802 1 7 38 ASN . 34802 1 8 39 GLN . 34802 1 9 40 GLN . 34802 1 10 41 ILE . 34802 1 11 42 SER . 34802 1 12 43 LEU . 34802 1 13 44 VAL . 34802 1 14 45 ALA . 34802 1 15 46 ASP . 34802 1 16 47 ARG . 34802 1 17 48 ALA . 34802 1 18 49 THR . 34802 1 19 50 TYR . 34802 1 20 51 ASN . 34802 1 21 52 GLU . 34802 1 22 53 LYS . 34802 1 23 54 THR . 34802 1 24 55 GLY . 34802 1 25 56 LEU . 34802 1 26 57 THR . 34802 1 27 58 THR . 34802 1 28 59 TYR . 34802 1 29 60 THR . 34802 1 30 61 GLY . 34802 1 31 62 ASN . 34802 1 32 63 VAL . 34802 1 33 64 VAL . 34802 1 34 65 ILE . 34802 1 35 66 GLU . 34802 1 36 67 GLN . 34802 1 37 68 GLY . 34802 1 38 69 THR . 34802 1 39 70 MET . 34802 1 40 71 LYS . 34802 1 41 72 LEU . 34802 1 42 73 GLN . 34802 1 43 74 ALA . 34802 1 44 75 ASP . 34802 1 45 76 SER . 34802 1 46 77 ILE . 34802 1 47 78 VAL . 34802 1 48 79 ALA . 34802 1 49 80 THR . 34802 1 50 81 LEU . 34802 1 51 82 ASN . 34802 1 52 83 SER . 34802 1 53 84 LYS . 34802 1 54 85 ARG . 34802 1 55 86 GLU . 34802 1 56 87 ILE . 34802 1 57 88 GLN . 34802 1 58 89 THR . 34802 1 59 90 ILE . 34802 1 60 91 THR . 34802 1 61 92 ALA . 34802 1 62 93 LYS . 34802 1 63 94 GLY . 34802 1 64 95 ARG . 34802 1 65 96 PRO . 34802 1 66 97 SER . 34802 1 67 98 LYS . 34802 1 68 99 PHE . 34802 1 69 100 GLN . 34802 1 70 101 GLN . 34802 1 71 102 GLN . 34802 1 72 103 ILE . 34802 1 73 104 SER . 34802 1 74 105 ALA . 34802 1 75 106 ASP . 34802 1 76 107 LYS . 34802 1 77 108 GLY . 34802 1 78 109 ILE . 34802 1 79 110 ALA . 34802 1 80 111 ARG . 34802 1 81 112 GLY . 34802 1 82 113 GLU . 34802 1 83 114 GLY . 34802 1 84 115 GLN . 34802 1 85 116 THR . 34802 1 86 117 ILE . 34802 1 87 118 VAL . 34802 1 88 119 TYR . 34802 1 89 120 ASN . 34802 1 90 121 ALA . 34802 1 91 122 ASP . 34802 1 92 123 THR . 34802 1 93 124 GLY . 34802 1 94 125 ILE . 34802 1 95 126 ILE . 34802 1 96 127 THR . 34802 1 97 128 LEU . 34802 1 98 129 SER . 34802 1 99 130 GLY . 34802 1 100 131 GLY . 34802 1 101 132 ALA . 34802 1 102 133 TYR . 34802 1 103 134 LEU . 34802 1 104 135 TYR . 34802 1 105 136 GLN . 34802 1 106 137 ASP . 34802 1 107 138 GLY . 34802 1 108 139 SER . 34802 1 109 140 SER . 34802 1 110 141 ILE . 34802 1 111 142 ARG . 34802 1 112 143 GLY . 34802 1 113 144 ASN . 34802 1 114 145 THR . 34802 1 115 146 LEU . 34802 1 116 147 LYS . 34802 1 117 148 TYR . 34802 1 118 149 SER . 34802 1 119 150 MET . 34802 1 120 151 ASN . 34802 1 121 152 LYS . 34802 1 122 153 GLY . 34802 1 123 154 ASP . 34802 1 124 155 VAL . 34802 1 125 156 GLU . 34802 1 126 157 ALA . 34802 1 127 158 GLN . 34802 1 128 159 GLY . 34802 1 129 160 SER . 34802 1 130 161 SER . 34802 1 131 162 SER . 34802 1 132 163 ASN . 34802 1 133 164 ARG . 34802 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 34802 1 . LEU 2 2 34802 1 . PRO 3 3 34802 1 . SER 4 4 34802 1 . ASP 5 5 34802 1 . ARG 6 6 34802 1 . ASN 7 7 34802 1 . GLN 8 8 34802 1 . GLN 9 9 34802 1 . ILE 10 10 34802 1 . SER 11 11 34802 1 . LEU 12 12 34802 1 . VAL 13 13 34802 1 . ALA 14 14 34802 1 . ASP 15 15 34802 1 . ARG 16 16 34802 1 . ALA 17 17 34802 1 . THR 18 18 34802 1 . TYR 19 19 34802 1 . ASN 20 20 34802 1 . GLU 21 21 34802 1 . LYS 22 22 34802 1 . THR 23 23 34802 1 . GLY 24 24 34802 1 . LEU 25 25 34802 1 . THR 26 26 34802 1 . THR 27 27 34802 1 . TYR 28 28 34802 1 . THR 29 29 34802 1 . GLY 30 30 34802 1 . ASN 31 31 34802 1 . VAL 32 32 34802 1 . VAL 33 33 34802 1 . ILE 34 34 34802 1 . GLU 35 35 34802 1 . GLN 36 36 34802 1 . GLY 37 37 34802 1 . THR 38 38 34802 1 . MET 39 39 34802 1 . LYS 40 40 34802 1 . LEU 41 41 34802 1 . GLN 42 42 34802 1 . ALA 43 43 34802 1 . ASP 44 44 34802 1 . SER 45 45 34802 1 . ILE 46 46 34802 1 . VAL 47 47 34802 1 . ALA 48 48 34802 1 . THR 49 49 34802 1 . LEU 50 50 34802 1 . ASN 51 51 34802 1 . SER 52 52 34802 1 . LYS 53 53 34802 1 . ARG 54 54 34802 1 . GLU 55 55 34802 1 . ILE 56 56 34802 1 . GLN 57 57 34802 1 . THR 58 58 34802 1 . ILE 59 59 34802 1 . THR 60 60 34802 1 . ALA 61 61 34802 1 . LYS 62 62 34802 1 . GLY 63 63 34802 1 . ARG 64 64 34802 1 . PRO 65 65 34802 1 . SER 66 66 34802 1 . LYS 67 67 34802 1 . PHE 68 68 34802 1 . GLN 69 69 34802 1 . GLN 70 70 34802 1 . GLN 71 71 34802 1 . ILE 72 72 34802 1 . SER 73 73 34802 1 . ALA 74 74 34802 1 . ASP 75 75 34802 1 . LYS 76 76 34802 1 . GLY 77 77 34802 1 . ILE 78 78 34802 1 . ALA 79 79 34802 1 . ARG 80 80 34802 1 . GLY 81 81 34802 1 . GLU 82 82 34802 1 . GLY 83 83 34802 1 . GLN 84 84 34802 1 . THR 85 85 34802 1 . ILE 86 86 34802 1 . VAL 87 87 34802 1 . TYR 88 88 34802 1 . ASN 89 89 34802 1 . ALA 90 90 34802 1 . ASP 91 91 34802 1 . THR 92 92 34802 1 . GLY 93 93 34802 1 . ILE 94 94 34802 1 . ILE 95 95 34802 1 . THR 96 96 34802 1 . LEU 97 97 34802 1 . SER 98 98 34802 1 . GLY 99 99 34802 1 . GLY 100 100 34802 1 . ALA 101 101 34802 1 . TYR 102 102 34802 1 . LEU 103 103 34802 1 . TYR 104 104 34802 1 . GLN 105 105 34802 1 . ASP 106 106 34802 1 . GLY 107 107 34802 1 . SER 108 108 34802 1 . SER 109 109 34802 1 . ILE 110 110 34802 1 . ARG 111 111 34802 1 . GLY 112 112 34802 1 . ASN 113 113 34802 1 . THR 114 114 34802 1 . LEU 115 115 34802 1 . LYS 116 116 34802 1 . TYR 117 117 34802 1 . SER 118 118 34802 1 . MET 119 119 34802 1 . ASN 120 120 34802 1 . LYS 121 121 34802 1 . GLY 122 122 34802 1 . ASP 123 123 34802 1 . VAL 124 124 34802 1 . GLU 125 125 34802 1 . ALA 126 126 34802 1 . GLN 127 127 34802 1 . GLY 128 128 34802 1 . SER 129 129 34802 1 . SER 130 130 34802 1 . SER 131 131 34802 1 . ASN 132 132 34802 1 . ARG 133 133 34802 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34802 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXITYXNRXTXKCXRY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2007.387 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'VAN = valine capped with guanidine group, HYP = hydroxyproline, LE1 = penicillamine, DAB = diaminobutyric acid, 4FO = D-DAB' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 206 EU0 . 34802 2 2 207 HYP . 34802 2 3 208 ILE . 34802 2 4 209 THR . 34802 2 5 210 TYR . 34802 2 6 211 LE1 . 34802 2 7 212 ASN . 34802 2 8 213 ARG . 34802 2 9 214 DAB . 34802 2 10 215 THR . 34802 2 11 216 4FO . 34802 2 12 217 LYS . 34802 2 13 218 CYS . 34802 2 14 219 DAB . 34802 2 15 220 ARG . 34802 2 16 221 TYR . 34802 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 34802 2 . HYP 2 2 34802 2 . ILE 3 3 34802 2 . THR 4 4 34802 2 . TYR 5 5 34802 2 . LE1 6 6 34802 2 . ASN 7 7 34802 2 . ARG 8 8 34802 2 . DAB 9 9 34802 2 . THR 10 10 34802 2 . 4FO 11 11 34802 2 . LYS 12 12 34802 2 . CYS 13 13 34802 2 . DAB 14 14 34802 2 . ARG 15 15 34802 2 . TYR 16 16 34802 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 34802 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 83333 organism . 'Escherichia coli K-12' 'Escherichia coli K-12' . . Bacteria . Escherichia coli DH5a . . . . . . . . . . 'lptA, BSF95_01387' . 34802 1 2 2 $entity_2 . 29025 organism . 'Podisus maculiventris' 'spined soldier bug' . . Eukaryota Metazoa Podisus maculiventris . . . . . . . . . . . . . 34802 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 34802 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34802 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34802 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 34802 _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 34802 4FO C(CN)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34802 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 34802 4FO NC(CCN)C(=O)O SMILES ACDLabs 12.01 34802 4FO NCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34802 4FO NCC[CH](N)C(O)=O SMILES CACTVS 3.385 34802 4FO OGNSCSPNOLGXSM-GSVOUGTGSA-N InChIKey InChI 1.03 34802 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 34802 4FO '(2R)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34802 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 . 34802 4FO CA CA CA CA . C . . R 0 . . . 1 N N . . . . . . . . . . -0.274 0.310 0.502 2 . 34802 4FO C C C C . C . . N 0 . . . 1 N N . . . . . . . . . . -1.597 -0.196 -0.012 3 . 34802 4FO O O O O . O . . N 0 . . . 1 N N . . . . . . . . . . -2.230 0.462 -0.803 4 . 34802 4FO CB CB CB CB . C . . N 0 . . . 1 N N . . . . . . . . . . 0.864 -0.375 -0.257 5 . 34802 4FO CG CG CG CG . C . . N 0 . . . 1 N N . . . . . . . . . . 2.205 0.045 0.348 6 . 34802 4FO NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . . . . . . . 3.298 -0.613 -0.381 7 . 34802 4FO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -2.072 -1.379 0.410 8 . 34802 4FO H H H H . H . . N 0 . . . 1 N N . . . . . . . . . . 0.657 2.136 0.694 9 . 34802 4FO H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . . . . . . . -0.271 1.996 -0.679 10 . 34802 4FO HA HA HA HA . H . . N 0 . . . 1 N N . . . . . . . . . . -0.188 0.087 1.566 11 . 34802 4FO HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.753 -1.456 -0.180 12 . 34802 4FO HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . . . . . . . 0.830 -0.080 -1.306 13 . 34802 4FO HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.316 1.126 0.271 14 . 34802 4FO HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . . . . . . . 2.239 -0.250 1.396 15 . 34802 4FO HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 N N . . . . . . . . . . 3.250 -0.407 -1.368 16 . 34802 4FO HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . . . . . . . 4.195 -0.352 -0.001 17 . 34802 4FO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . -2.925 -1.662 0.052 18 . 34802 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 . 34802 4FO 2 . SING CG CB N N 2 . 34802 4FO 3 . SING N CA N N 3 . 34802 4FO 4 . SING CA CB N N 4 . 34802 4FO 5 . SING CA C N N 5 . 34802 4FO 6 . DOUB C O N N 6 . 34802 4FO 7 . SING C OXT N N 7 . 34802 4FO 8 . SING N H N N 8 . 34802 4FO 9 . SING N H1 N N 9 . 34802 4FO 10 . SING CA HA N N 10 . 34802 4FO 11 . SING CB HB2 N N 11 . 34802 4FO 12 . SING CB HB3 N N 12 . 34802 4FO 13 . SING CG HG3 N N 13 . 34802 4FO 14 . SING CG HG2 N N 14 . 34802 4FO 15 . SING NZ HZ3 N N 15 . 34802 4FO 16 . SING NZ HZ2 N N 16 . 34802 4FO 17 . SING OXT HXT N N 17 . 34802 4FO stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 34802 _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 34802 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34802 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 34802 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34802 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 34802 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 34802 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 34802 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 34802 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34802 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 . 34802 DAB CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 34802 DAB C C C C . C . . N 0 . . . 1 N N . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 34802 DAB O O O O . O . . N 0 . . . 1 N N . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 34802 DAB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 34802 DAB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 34802 DAB ND ND ND ND . N . . N 0 . . . 1 N N . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 34802 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 34802 DAB H H H 1HN . H . . N 0 . . . 1 N N . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 34802 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 34802 DAB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 34802 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 34802 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 34802 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 34802 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 34802 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 N N . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 34802 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 N N . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 34802 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 34802 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 . 34802 DAB 2 . SING N H N N 2 . 34802 DAB 3 . SING N H2 N N 3 . 34802 DAB 4 . SING CA C N N 4 . 34802 DAB 5 . SING CA CB N N 5 . 34802 DAB 6 . SING CA HA N N 6 . 34802 DAB 7 . DOUB C O N N 7 . 34802 DAB 8 . SING C OXT N N 8 . 34802 DAB 9 . SING CB CG N N 9 . 34802 DAB 10 . SING CB HB2 N N 10 . 34802 DAB 11 . SING CB HB3 N N 11 . 34802 DAB 12 . SING CG ND N N 12 . 34802 DAB 13 . SING CG HG2 N N 13 . 34802 DAB 14 . SING CG HG3 N N 14 . 34802 DAB 15 . SING ND HD1 N N 15 . 34802 DAB 16 . SING ND HD2 N N 16 . 34802 DAB 17 . SING OXT HXT N N 17 . 34802 DAB stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 34802 _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 34802 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34802 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 34802 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 34802 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 34802 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 34802 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 34802 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 34802 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 34802 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 . 34802 HYP CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 34802 HYP C C C C . C . . N 0 . . . 1 N N . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 34802 HYP O O O O . O . . N 0 . . . 1 N N . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 34802 HYP CB CB CB CB . C . . N 0 . . . 1 N N . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 34802 HYP CG CG CG CG . C . . R 0 . . . 1 N N . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 34802 HYP CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 34802 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 N N . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 34802 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 34802 HYP H H H H . H . . N 0 . . . 1 N Y . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 34802 HYP HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 34802 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 34802 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 34802 HYP HG HG HG HG . H . . N 0 . . . 1 N N . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 34802 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 N N . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 34802 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 N N . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 34802 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 N N . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 34802 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 34802 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 . 34802 HYP 2 . SING N CD N N 2 . 34802 HYP 3 . SING N H N N 3 . 34802 HYP 4 . SING CA C N N 4 . 34802 HYP 5 . SING CA CB N N 5 . 34802 HYP 6 . SING CA HA N N 6 . 34802 HYP 7 . DOUB C O N N 7 . 34802 HYP 8 . SING C OXT N N 8 . 34802 HYP 9 . SING CB CG N N 9 . 34802 HYP 10 . SING CB HB2 N N 10 . 34802 HYP 11 . SING CB HB3 N N 11 . 34802 HYP 12 . SING CG CD N N 12 . 34802 HYP 13 . SING CG OD1 N N 13 . 34802 HYP 14 . SING CG HG N N 14 . 34802 HYP 15 . SING CD HD22 N N 15 . 34802 HYP 16 . SING CD HD23 N N 16 . 34802 HYP 17 . SING OD1 HD1 N N 17 . 34802 HYP 18 . SING OXT HXT N N 18 . 34802 HYP stop_ save_ save_chem_comp_LE1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LE1 _Chem_comp.Entry_ID 34802 _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 34802 LE1 CC(C)(S)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34802 LE1 CC(C)(S)[CH](N)C(O)=O SMILES CACTVS 3.341 34802 LE1 CC(C)([C@@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34802 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 34802 LE1 O=C(O)C(N)C(S)(C)C SMILES ACDLabs 10.04 34802 LE1 VVNCNSJFMMFHPL-GSVOUGTGSA-N InChIKey InChI 1.03 34802 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 34802 LE1 3-sulfanyl-L-valine 'SYSTEMATIC NAME' ACDLabs 10.04 34802 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 . 34802 LE1 C C C C . C . . N 0 . . . 1 N N . . . . 11.736 . -6.156 . 9.121 . 1.707 -0.024 -0.170 2 . 34802 LE1 CA CA CA CA . C . . R 0 . . . 1 N N . . . . 10.865 . -4.964 . 8.835 . 0.326 -0.422 -0.620 3 . 34802 LE1 N N N N . N . . N 0 . . . 1 N N . . . . 9.630 . -5.346 . 8.129 . 0.145 -1.867 -0.424 4 . 34802 LE1 CB CB CB CB . C . . N 0 . . . 1 N N . . . . 10.581 . -4.166 . 10.121 . -0.717 0.338 0.201 5 . 34802 LE1 C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 11.873 . -3.591 . 10.657 . -0.546 -0.001 1.683 6 . 34802 LE1 C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 9.913 . -5.026 . 11.171 . -0.529 1.843 -0.003 7 . 34802 LE1 SG SG SG SG . S . . N 0 . . . 1 N N . . . . 9.476 . -2.825 . 9.724 . -2.381 -0.142 -0.340 8 . 34802 LE1 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 11.148 . -7.425 . 9.420 . 2.248 1.127 -0.602 9 . 34802 LE1 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 11.418 . -4.299 . 8.155 . 0.204 -0.181 -1.676 10 . 34802 LE1 HN HN HN HN . H . . N 0 . . . 1 N N . . . . 8.882 . -5.433 . 8.787 . 0.780 -2.393 -1.005 11 . 34802 LE1 HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 9.401 . -4.644 . 7.455 . 0.253 -2.116 0.548 12 . 34802 LE1 H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 12.584 . -3.451 . 9.829 . 0.454 0.288 2.009 13 . 34802 LE1 H9A H9A H9A H9A . H . . N 0 . . . 1 N N . . . . 11.672 . -2.621 . 11.135 . -1.289 0.541 2.268 14 . 34802 LE1 H9B H9B H9B H9B . H . . N 0 . . . 1 N N . . . . 12.303 . -4.283 . 11.397 . -0.680 -1.072 1.829 15 . 34802 LE1 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 9.751 . -6.037 . 10.769 . -0.651 2.084 -1.059 16 . 34802 LE1 H8A H8A H8A H8A . H . . N 0 . . . 1 N N . . . . 10.557 . -5.084 . 12.061 . -1.272 2.385 0.582 17 . 34802 LE1 H8B H8B H8B H8B . H . . N 0 . . . 1 N N . . . . 8.945 . -4.582 . 11.447 . 0.470 2.131 0.322 18 . 34802 LE1 HSG HSG HSG HSG . H . . N 0 . . . 1 N N . . . . 9.207 . -2.151 . 10.802 . -3.181 0.592 0.454 19 . 34802 LE1 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 11.834 . -8.064 . 9.575 . 3.135 1.342 -0.282 20 . 34802 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 . 34802 LE1 2 . SING C OXT N N 2 . 34802 LE1 3 . SING CA C N N 3 . 34802 LE1 4 . SING CA CB N N 4 . 34802 LE1 5 . SING CA HA N N 5 . 34802 LE1 6 . SING N CA N N 6 . 34802 LE1 7 . SING N HN N N 7 . 34802 LE1 8 . SING N HNA N N 8 . 34802 LE1 9 . SING CB C9 N N 9 . 34802 LE1 10 . SING CB C8 N N 10 . 34802 LE1 11 . SING C9 H9 N N 11 . 34802 LE1 12 . SING C9 H9A N N 12 . 34802 LE1 13 . SING C9 H9B N N 13 . 34802 LE1 14 . SING C8 H8 N N 14 . 34802 LE1 15 . SING C8 H8A N N 15 . 34802 LE1 16 . SING C8 H8B N N 16 . 34802 LE1 17 . SING SG CB N N 17 . 34802 LE1 18 . SING SG HSG N N 18 . 34802 LE1 19 . SING OXT HXT N N 19 . 34802 LE1 stop_ save_ save_chem_comp_EU0 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EU0 _Chem_comp.Entry_ID 34802 _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34802 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 300 uM [U-13C; U-15N] A. baumannii lipopolysaccharide transport protein A (LptA) (33-164), 500 uM Thanatin analogue 7, 50 mM sodium phosphate, 150 mM sodium chloride, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'A. baumannii lipopolysaccharide transport protein A (LptA) (33-164)' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 300 . . uM . . . . 34802 1 2 'Thanatin analogue 7' none 1 $assembly 2 $entity_2 . . 500 . . uM . . . . 34802 1 3 'sodium phosphate' none . . . . . . 50 . . mM . . . . 34802 1 4 'sodium chloride' none . . . . . . 150 . . mM . . . . 34802 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 34802 _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 34802 1 pH 7 0.1 pH 34802 1 pressure 1 0.01 atm 34802 1 temperature 298 0.2 K 34802 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34802 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34802 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34802 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34802 _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' . . 34802 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34802 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34802 _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' . . 34802 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34802 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34802 _Software.ID 4 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34802 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34802 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 34802 _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 34802 _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 34802 _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 . . . 34802 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 600 . . . 34802 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 34802 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34802 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34802 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34802 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34802 1 5 '3D HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34802 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34802 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34802 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34802 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34802 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34802 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34802 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 34802 _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 . . . . . 34802 1 H 1 water protons . . . . ppm 4.75 internal indirect 1.0 . . . . . 34802 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.10132900 . . . . . 34802 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 34802 _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' . . . 34802 1 2 '2D 1H-13C HSQC aliphatic' . . . 34802 1 3 '2D 1H-13C HSQC aromatic' . . . 34802 1 4 '3D HNCO' . . . 34802 1 5 '3D HN(COCA)CB' . . . 34802 1 6 '3D HNCACB' . . . 34802 1 7 '3D 1H-15N NOESY' . . . 34802 1 8 '3D 1H-13C NOESY aliphatic' . . . 34802 1 9 '3D 1H-13C NOESY aromatic' . . . 34802 1 10 '3D HBHA(CO)NH' . . . 34802 1 11 '3D HCCH-TOCSY' . . . 34802 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 LEU HA H 1 4.558 0.020 . . . . . . A 33 LEU HA . 34802 1 2 . 1 . 1 2 2 LEU HB2 H 1 1.552 0.020 . . . . . . A 33 LEU HB2 . 34802 1 3 . 1 . 1 2 2 LEU HB3 H 1 1.580 0.020 . . . . . . A 33 LEU HB3 . 34802 1 4 . 1 . 1 2 2 LEU HG H 1 1.637 0.020 . . . . . . A 33 LEU HG . 34802 1 5 . 1 . 1 2 2 LEU HD11 H 1 0.868 0.020 . . . . . . A 33 LEU HD11 . 34802 1 6 . 1 . 1 2 2 LEU HD12 H 1 0.868 0.020 . . . . . . A 33 LEU HD12 . 34802 1 7 . 1 . 1 2 2 LEU HD13 H 1 0.868 0.020 . . . . . . A 33 LEU HD13 . 34802 1 8 . 1 . 1 2 2 LEU HD21 H 1 0.878 0.020 . . . . . . A 33 LEU HD21 . 34802 1 9 . 1 . 1 2 2 LEU HD22 H 1 0.878 0.020 . . . . . . A 33 LEU HD22 . 34802 1 10 . 1 . 1 2 2 LEU HD23 H 1 0.878 0.020 . . . . . . A 33 LEU HD23 . 34802 1 11 . 1 . 1 2 2 LEU CA C 13 53.356 0.300 . . . . . . A 33 LEU CA . 34802 1 12 . 1 . 1 2 2 LEU CB C 13 41.716 0.300 . . . . . . A 33 LEU CB . 34802 1 13 . 1 . 1 2 2 LEU CG C 13 26.901 0.300 . . . . . . A 33 LEU CG . 34802 1 14 . 1 . 1 2 2 LEU CD1 C 13 23.507 0.300 . . . . . . A 33 LEU CD1 . 34802 1 15 . 1 . 1 2 2 LEU CD2 C 13 25.088 0.300 . . . . . . A 33 LEU CD2 . 34802 1 16 . 1 . 1 3 3 PRO HA H 1 4.397 0.020 . . . . . . A 34 PRO HA . 34802 1 17 . 1 . 1 3 3 PRO HB2 H 1 1.913 0.020 . . . . . . A 34 PRO HB2 . 34802 1 18 . 1 . 1 3 3 PRO HB3 H 1 2.303 0.020 . . . . . . A 34 PRO HB3 . 34802 1 19 . 1 . 1 3 3 PRO HG2 H 1 2.031 0.020 . . . . . . A 34 PRO HG2 . 34802 1 20 . 1 . 1 3 3 PRO HG3 H 1 2.031 0.020 . . . . . . A 34 PRO HG3 . 34802 1 21 . 1 . 1 3 3 PRO HD2 H 1 3.646 0.020 . . . . . . A 34 PRO HD2 . 34802 1 22 . 1 . 1 3 3 PRO HD3 H 1 3.915 0.020 . . . . . . A 34 PRO HD3 . 34802 1 23 . 1 . 1 3 3 PRO CA C 13 63.669 0.300 . . . . . . A 34 PRO CA . 34802 1 24 . 1 . 1 3 3 PRO CB C 13 31.878 0.300 . . . . . . A 34 PRO CB . 34802 1 25 . 1 . 1 3 3 PRO CG C 13 27.385 0.300 . . . . . . A 34 PRO CG . 34802 1 26 . 1 . 1 3 3 PRO CD C 13 50.587 0.300 . . . . . . A 34 PRO CD . 34802 1 27 . 1 . 1 4 4 SER H H 1 8.274 0.020 . . . . . . A 35 SER H . 34802 1 28 . 1 . 1 4 4 SER HA H 1 4.189 0.020 . . . . . . A 35 SER HA . 34802 1 29 . 1 . 1 4 4 SER HB2 H 1 3.946 0.020 . . . . . . A 35 SER HB2 . 34802 1 30 . 1 . 1 4 4 SER HB3 H 1 4.007 0.020 . . . . . . A 35 SER HB3 . 34802 1 31 . 1 . 1 4 4 SER CA C 13 61.068 0.300 . . . . . . A 35 SER CA . 34802 1 32 . 1 . 1 4 4 SER CB C 13 62.873 0.300 . . . . . . A 35 SER CB . 34802 1 33 . 1 . 1 4 4 SER N N 15 113.837 0.300 . . . . . . A 35 SER N . 34802 1 34 . 1 . 1 5 5 ASP HA H 1 4.462 0.020 . . . . . . A 36 ASP HA . 34802 1 35 . 1 . 1 5 5 ASP HB2 H 1 2.566 0.020 . . . . . . A 36 ASP HB2 . 34802 1 36 . 1 . 1 5 5 ASP HB3 H 1 2.613 0.020 . . . . . . A 36 ASP HB3 . 34802 1 37 . 1 . 1 5 5 ASP C C 13 177.468 0.300 . . . . . . A 36 ASP C . 34802 1 38 . 1 . 1 5 5 ASP CA C 13 56.750 0.300 . . . . . . A 36 ASP CA . 34802 1 39 . 1 . 1 5 5 ASP CB C 13 40.641 0.300 . . . . . . A 36 ASP CB . 34802 1 40 . 1 . 1 6 6 ARG H H 1 7.927 0.020 . . . . . . A 37 ARG H . 34802 1 41 . 1 . 1 6 6 ARG HA H 1 4.120 0.020 . . . . . . A 37 ARG HA . 34802 1 42 . 1 . 1 6 6 ARG HB2 H 1 1.661 0.020 . . . . . . A 37 ARG HB2 . 34802 1 43 . 1 . 1 6 6 ARG HB3 H 1 1.805 0.020 . . . . . . A 37 ARG HB3 . 34802 1 44 . 1 . 1 6 6 ARG HG2 H 1 1.536 0.020 . . . . . . A 37 ARG HG2 . 34802 1 45 . 1 . 1 6 6 ARG HG3 H 1 1.536 0.020 . . . . . . A 37 ARG HG3 . 34802 1 46 . 1 . 1 6 6 ARG HD2 H 1 3.136 0.020 . . . . . . A 37 ARG HD2 . 34802 1 47 . 1 . 1 6 6 ARG HD3 H 1 3.136 0.020 . . . . . . A 37 ARG HD3 . 34802 1 48 . 1 . 1 6 6 ARG C C 13 176.334 0.300 . . . . . . A 37 ARG C . 34802 1 49 . 1 . 1 6 6 ARG CA C 13 57.376 0.300 . . . . . . A 37 ARG CA . 34802 1 50 . 1 . 1 6 6 ARG CB C 13 31.352 0.300 . . . . . . A 37 ARG CB . 34802 1 51 . 1 . 1 6 6 ARG CG C 13 26.941 0.300 . . . . . . A 37 ARG CG . 34802 1 52 . 1 . 1 6 6 ARG CD C 13 43.443 0.300 . . . . . . A 37 ARG CD . 34802 1 53 . 1 . 1 6 6 ARG N N 15 116.345 0.300 . . . . . . A 37 ARG N . 34802 1 54 . 1 . 1 7 7 ASN H H 1 7.824 0.020 . . . . . . A 38 ASN H . 34802 1 55 . 1 . 1 7 7 ASN HA H 1 4.741 0.020 . . . . . . A 38 ASN HA . 34802 1 56 . 1 . 1 7 7 ASN HB2 H 1 2.709 0.020 . . . . . . A 38 ASN HB2 . 34802 1 57 . 1 . 1 7 7 ASN HB3 H 1 2.803 0.020 . . . . . . A 38 ASN HB3 . 34802 1 58 . 1 . 1 7 7 ASN HD21 H 1 7.914 0.020 . . . . . . A 38 ASN HD21 . 34802 1 59 . 1 . 1 7 7 ASN HD22 H 1 7.066 0.020 . . . . . . A 38 ASN HD22 . 34802 1 60 . 1 . 1 7 7 ASN C C 13 175.275 0.300 . . . . . . A 38 ASN C . 34802 1 61 . 1 . 1 7 7 ASN CA C 13 52.984 0.300 . . . . . . A 38 ASN CA . 34802 1 62 . 1 . 1 7 7 ASN CB C 13 39.116 0.300 . . . . . . A 38 ASN CB . 34802 1 63 . 1 . 1 7 7 ASN N N 15 115.221 0.300 . . . . . . A 38 ASN N . 34802 1 64 . 1 . 1 7 7 ASN ND2 N 15 113.153 0.300 . . . . . . A 38 ASN ND2 . 34802 1 65 . 1 . 1 8 8 GLN H H 1 7.758 0.020 . . . . . . A 39 GLN H . 34802 1 66 . 1 . 1 8 8 GLN HA H 1 4.394 0.020 . . . . . . A 39 GLN HA . 34802 1 67 . 1 . 1 8 8 GLN HB2 H 1 1.981 0.020 . . . . . . A 39 GLN HB2 . 34802 1 68 . 1 . 1 8 8 GLN HB3 H 1 2.271 0.020 . . . . . . A 39 GLN HB3 . 34802 1 69 . 1 . 1 8 8 GLN HG2 H 1 2.317 0.020 . . . . . . A 39 GLN HG2 . 34802 1 70 . 1 . 1 8 8 GLN HG3 H 1 2.363 0.020 . . . . . . A 39 GLN HG3 . 34802 1 71 . 1 . 1 8 8 GLN HE21 H 1 7.524 0.020 . . . . . . A 39 GLN HE21 . 34802 1 72 . 1 . 1 8 8 GLN HE22 H 1 6.886 0.020 . . . . . . A 39 GLN HE22 . 34802 1 73 . 1 . 1 8 8 GLN C C 13 175.005 0.300 . . . . . . A 39 GLN C . 34802 1 74 . 1 . 1 8 8 GLN CA C 13 54.818 0.300 . . . . . . A 39 GLN CA . 34802 1 75 . 1 . 1 8 8 GLN CB C 13 29.485 0.300 . . . . . . A 39 GLN CB . 34802 1 76 . 1 . 1 8 8 GLN CG C 13 33.748 0.300 . . . . . . A 39 GLN CG . 34802 1 77 . 1 . 1 8 8 GLN N N 15 119.012 0.300 . . . . . . A 39 GLN N . 34802 1 78 . 1 . 1 8 8 GLN NE2 N 15 112.230 0.300 . . . . . . A 39 GLN NE2 . 34802 1 79 . 1 . 1 9 9 GLN H H 1 8.214 0.020 . . . . . . A 40 GLN H . 34802 1 80 . 1 . 1 9 9 GLN HA H 1 4.241 0.020 . . . . . . A 40 GLN HA . 34802 1 81 . 1 . 1 9 9 GLN HB2 H 1 2.125 0.020 . . . . . . A 40 GLN HB2 . 34802 1 82 . 1 . 1 9 9 GLN HB3 H 1 1.955 0.020 . . . . . . A 40 GLN HB3 . 34802 1 83 . 1 . 1 9 9 GLN HG2 H 1 2.361 0.020 . . . . . . A 40 GLN HG2 . 34802 1 84 . 1 . 1 9 9 GLN HG3 H 1 2.414 0.020 . . . . . . A 40 GLN HG3 . 34802 1 85 . 1 . 1 9 9 GLN HE21 H 1 8.611 0.020 . . . . . . A 40 GLN HE21 . 34802 1 86 . 1 . 1 9 9 GLN HE22 H 1 6.961 0.020 . . . . . . A 40 GLN HE22 . 34802 1 87 . 1 . 1 9 9 GLN C C 13 175.046 0.300 . . . . . . A 40 GLN C . 34802 1 88 . 1 . 1 9 9 GLN CA C 13 55.304 0.300 . . . . . . A 40 GLN CA . 34802 1 89 . 1 . 1 9 9 GLN CB C 13 29.281 0.300 . . . . . . A 40 GLN CB . 34802 1 90 . 1 . 1 9 9 GLN CG C 13 32.940 0.300 . . . . . . A 40 GLN CG . 34802 1 91 . 1 . 1 9 9 GLN N N 15 117.382 0.300 . . . . . . A 40 GLN N . 34802 1 92 . 1 . 1 9 9 GLN NE2 N 15 112.023 0.300 . . . . . . A 40 GLN NE2 . 34802 1 93 . 1 . 1 10 10 ILE H H 1 8.550 0.020 . . . . . . A 41 ILE H . 34802 1 94 . 1 . 1 10 10 ILE HA H 1 4.522 0.020 . . . . . . A 41 ILE HA . 34802 1 95 . 1 . 1 10 10 ILE HB H 1 1.607 0.020 . . . . . . A 41 ILE HB . 34802 1 96 . 1 . 1 10 10 ILE HG12 H 1 0.859 0.020 . . . . . . A 41 ILE HG12 . 34802 1 97 . 1 . 1 10 10 ILE HG13 H 1 0.859 0.020 . . . . . . A 41 ILE HG13 . 34802 1 98 . 1 . 1 10 10 ILE HG21 H 1 0.767 0.020 . . . . . . A 41 ILE HG21 . 34802 1 99 . 1 . 1 10 10 ILE HG22 H 1 0.767 0.020 . . . . . . A 41 ILE HG22 . 34802 1 100 . 1 . 1 10 10 ILE HG23 H 1 0.767 0.020 . . . . . . A 41 ILE HG23 . 34802 1 101 . 1 . 1 10 10 ILE HD11 H 1 0.674 0.020 . . . . . . A 41 ILE HD11 . 34802 1 102 . 1 . 1 10 10 ILE HD12 H 1 0.674 0.020 . . . . . . A 41 ILE HD12 . 34802 1 103 . 1 . 1 10 10 ILE HD13 H 1 0.674 0.020 . . . . . . A 41 ILE HD13 . 34802 1 104 . 1 . 1 10 10 ILE C C 13 175.757 0.300 . . . . . . A 41 ILE C . 34802 1 105 . 1 . 1 10 10 ILE CA C 13 61.246 0.300 . . . . . . A 41 ILE CA . 34802 1 106 . 1 . 1 10 10 ILE CB C 13 40.066 0.300 . . . . . . A 41 ILE CB . 34802 1 107 . 1 . 1 10 10 ILE CG1 C 13 28.909 0.300 . . . . . . A 41 ILE CG1 . 34802 1 108 . 1 . 1 10 10 ILE CG2 C 13 17.822 0.300 . . . . . . A 41 ILE CG2 . 34802 1 109 . 1 . 1 10 10 ILE CD1 C 13 13.901 0.300 . . . . . . A 41 ILE CD1 . 34802 1 110 . 1 . 1 10 10 ILE N N 15 121.069 0.300 . . . . . . A 41 ILE N . 34802 1 111 . 1 . 1 11 11 SER H H 1 8.989 0.020 . . . . . . A 42 SER H . 34802 1 112 . 1 . 1 11 11 SER HA H 1 5.142 0.020 . . . . . . A 42 SER HA . 34802 1 113 . 1 . 1 11 11 SER HB2 H 1 3.805 0.020 . . . . . . A 42 SER HB2 . 34802 1 114 . 1 . 1 11 11 SER HB3 H 1 3.831 0.020 . . . . . . A 42 SER HB3 . 34802 1 115 . 1 . 1 11 11 SER C C 13 172.715 0.300 . . . . . . A 42 SER C . 34802 1 116 . 1 . 1 11 11 SER CA C 13 56.549 0.300 . . . . . . A 42 SER CA . 34802 1 117 . 1 . 1 11 11 SER CB C 13 64.165 0.300 . . . . . . A 42 SER CB . 34802 1 118 . 1 . 1 11 11 SER N N 15 123.809 0.300 . . . . . . A 42 SER N . 34802 1 119 . 1 . 1 12 12 LEU H H 1 8.990 0.020 . . . . . . A 43 LEU H . 34802 1 120 . 1 . 1 12 12 LEU HA H 1 5.310 0.020 . . . . . . A 43 LEU HA . 34802 1 121 . 1 . 1 12 12 LEU HB2 H 1 1.160 0.020 . . . . . . A 43 LEU HB2 . 34802 1 122 . 1 . 1 12 12 LEU HB3 H 1 1.426 0.020 . . . . . . A 43 LEU HB3 . 34802 1 123 . 1 . 1 12 12 LEU HG H 1 1.225 0.020 . . . . . . A 43 LEU HG . 34802 1 124 . 1 . 1 12 12 LEU HD11 H 1 0.081 0.020 . . . . . . A 43 LEU HD11 . 34802 1 125 . 1 . 1 12 12 LEU HD12 H 1 0.081 0.020 . . . . . . A 43 LEU HD12 . 34802 1 126 . 1 . 1 12 12 LEU HD13 H 1 0.081 0.020 . . . . . . A 43 LEU HD13 . 34802 1 127 . 1 . 1 12 12 LEU HD21 H 1 0.115 0.020 . . . . . . A 43 LEU HD21 . 34802 1 128 . 1 . 1 12 12 LEU HD22 H 1 0.115 0.020 . . . . . . A 43 LEU HD22 . 34802 1 129 . 1 . 1 12 12 LEU HD23 H 1 0.115 0.020 . . . . . . A 43 LEU HD23 . 34802 1 130 . 1 . 1 12 12 LEU C C 13 173.730 0.300 . . . . . . A 43 LEU C . 34802 1 131 . 1 . 1 12 12 LEU CA C 13 54.494 0.300 . . . . . . A 43 LEU CA . 34802 1 132 . 1 . 1 12 12 LEU CB C 13 46.590 0.300 . . . . . . A 43 LEU CB . 34802 1 133 . 1 . 1 12 12 LEU CG C 13 27.923 0.300 . . . . . . A 43 LEU CG . 34802 1 134 . 1 . 1 12 12 LEU CD1 C 13 26.629 0.300 . . . . . . A 43 LEU CD1 . 34802 1 135 . 1 . 1 12 12 LEU CD2 C 13 25.980 0.300 . . . . . . A 43 LEU CD2 . 34802 1 136 . 1 . 1 12 12 LEU N N 15 130.260 0.300 . . . . . . A 43 LEU N . 34802 1 137 . 1 . 1 13 13 VAL H H 1 9.039 0.020 . . . . . . A 44 VAL H . 34802 1 138 . 1 . 1 13 13 VAL HA H 1 5.409 0.020 . . . . . . A 44 VAL HA . 34802 1 139 . 1 . 1 13 13 VAL HB H 1 1.958 0.020 . . . . . . A 44 VAL HB . 34802 1 140 . 1 . 1 13 13 VAL HG11 H 1 0.895 0.020 . . . . . . A 44 VAL HG11 . 34802 1 141 . 1 . 1 13 13 VAL HG12 H 1 0.895 0.020 . . . . . . A 44 VAL HG12 . 34802 1 142 . 1 . 1 13 13 VAL HG13 H 1 0.895 0.020 . . . . . . A 44 VAL HG13 . 34802 1 143 . 1 . 1 13 13 VAL HG21 H 1 1.022 0.020 . . . . . . A 44 VAL HG21 . 34802 1 144 . 1 . 1 13 13 VAL HG22 H 1 1.022 0.020 . . . . . . A 44 VAL HG22 . 34802 1 145 . 1 . 1 13 13 VAL HG23 H 1 1.022 0.020 . . . . . . A 44 VAL HG23 . 34802 1 146 . 1 . 1 13 13 VAL C C 13 173.403 0.300 . . . . . . A 44 VAL C . 34802 1 147 . 1 . 1 13 13 VAL CA C 13 59.058 0.300 . . . . . . A 44 VAL CA . 34802 1 148 . 1 . 1 13 13 VAL CB C 13 33.914 0.300 . . . . . . A 44 VAL CB . 34802 1 149 . 1 . 1 13 13 VAL CG1 C 13 20.647 0.300 . . . . . . A 44 VAL CG1 . 34802 1 150 . 1 . 1 13 13 VAL CG2 C 13 20.682 0.300 . . . . . . A 44 VAL CG2 . 34802 1 151 . 1 . 1 13 13 VAL N N 15 126.935 0.300 . . . . . . A 44 VAL N . 34802 1 152 . 1 . 1 14 14 ALA H H 1 7.838 0.020 . . . . . . A 45 ALA H . 34802 1 153 . 1 . 1 14 14 ALA HA H 1 4.722 0.020 . . . . . . A 45 ALA HA . 34802 1 154 . 1 . 1 14 14 ALA HB1 H 1 1.646 0.020 . . . . . . A 45 ALA HB1 . 34802 1 155 . 1 . 1 14 14 ALA HB2 H 1 1.646 0.020 . . . . . . A 45 ALA HB2 . 34802 1 156 . 1 . 1 14 14 ALA HB3 H 1 1.646 0.020 . . . . . . A 45 ALA HB3 . 34802 1 157 . 1 . 1 14 14 ALA C C 13 176.096 0.300 . . . . . . A 45 ALA C . 34802 1 158 . 1 . 1 14 14 ALA CA C 13 50.783 0.300 . . . . . . A 45 ALA CA . 34802 1 159 . 1 . 1 14 14 ALA CB C 13 24.893 0.300 . . . . . . A 45 ALA CB . 34802 1 160 . 1 . 1 14 14 ALA N N 15 123.087 0.300 . . . . . . A 45 ALA N . 34802 1 161 . 1 . 1 15 15 ASP H H 1 8.381 0.020 . . . . . . A 46 ASP H . 34802 1 162 . 1 . 1 15 15 ASP HA H 1 4.737 0.020 . . . . . . A 46 ASP HA . 34802 1 163 . 1 . 1 15 15 ASP HB2 H 1 2.772 0.020 . . . . . . A 46 ASP HB2 . 34802 1 164 . 1 . 1 15 15 ASP HB3 H 1 3.113 0.020 . . . . . . A 46 ASP HB3 . 34802 1 165 . 1 . 1 15 15 ASP C C 13 176.755 0.300 . . . . . . A 46 ASP C . 34802 1 166 . 1 . 1 15 15 ASP CA C 13 57.465 0.300 . . . . . . A 46 ASP CA . 34802 1 167 . 1 . 1 15 15 ASP CB C 13 41.254 0.300 . . . . . . A 46 ASP CB . 34802 1 168 . 1 . 1 15 15 ASP N N 15 120.190 0.300 . . . . . . A 46 ASP N . 34802 1 169 . 1 . 1 16 16 ARG H H 1 8.464 0.020 . . . . . . A 47 ARG H . 34802 1 170 . 1 . 1 16 16 ARG HA H 1 4.596 0.020 . . . . . . A 47 ARG HA . 34802 1 171 . 1 . 1 16 16 ARG HB2 H 1 1.770 0.020 . . . . . . A 47 ARG HB2 . 34802 1 172 . 1 . 1 16 16 ARG HB3 H 1 1.844 0.020 . . . . . . A 47 ARG HB3 . 34802 1 173 . 1 . 1 16 16 ARG HG2 H 1 1.527 0.020 . . . . . . A 47 ARG HG2 . 34802 1 174 . 1 . 1 16 16 ARG HD2 H 1 3.070 0.020 . . . . . . A 47 ARG HD2 . 34802 1 175 . 1 . 1 16 16 ARG HD3 H 1 3.070 0.020 . . . . . . A 47 ARG HD3 . 34802 1 176 . 1 . 1 16 16 ARG C C 13 172.888 0.300 . . . . . . A 47 ARG C . 34802 1 177 . 1 . 1 16 16 ARG CA C 13 55.790 0.300 . . . . . . A 47 ARG CA . 34802 1 178 . 1 . 1 16 16 ARG CB C 13 33.698 0.300 . . . . . . A 47 ARG CB . 34802 1 179 . 1 . 1 16 16 ARG CG C 13 26.874 0.300 . . . . . . A 47 ARG CG . 34802 1 180 . 1 . 1 16 16 ARG CD C 13 43.355 0.300 . . . . . . A 47 ARG CD . 34802 1 181 . 1 . 1 16 16 ARG N N 15 117.393 0.300 . . . . . . A 47 ARG N . 34802 1 182 . 1 . 1 17 17 ALA H H 1 8.091 0.020 . . . . . . A 48 ALA H . 34802 1 183 . 1 . 1 17 17 ALA HA H 1 4.977 0.020 . . . . . . A 48 ALA HA . 34802 1 184 . 1 . 1 17 17 ALA HB1 H 1 0.876 0.020 . . . . . . A 48 ALA HB1 . 34802 1 185 . 1 . 1 17 17 ALA HB2 H 1 0.876 0.020 . . . . . . A 48 ALA HB2 . 34802 1 186 . 1 . 1 17 17 ALA HB3 H 1 0.876 0.020 . . . . . . A 48 ALA HB3 . 34802 1 187 . 1 . 1 17 17 ALA C C 13 177.015 0.300 . . . . . . A 48 ALA C . 34802 1 188 . 1 . 1 17 17 ALA CA C 13 50.954 0.300 . . . . . . A 48 ALA CA . 34802 1 189 . 1 . 1 17 17 ALA CB C 13 23.636 0.300 . . . . . . A 48 ALA CB . 34802 1 190 . 1 . 1 17 17 ALA N N 15 122.430 0.300 . . . . . . A 48 ALA N . 34802 1 191 . 1 . 1 18 18 THR H H 1 8.598 0.020 . . . . . . A 49 THR H . 34802 1 192 . 1 . 1 18 18 THR HA H 1 4.514 0.020 . . . . . . A 49 THR HA . 34802 1 193 . 1 . 1 18 18 THR HB H 1 3.919 0.020 . . . . . . A 49 THR HB . 34802 1 194 . 1 . 1 18 18 THR HG21 H 1 1.103 0.020 . . . . . . A 49 THR HG21 . 34802 1 195 . 1 . 1 18 18 THR HG22 H 1 1.103 0.020 . . . . . . A 49 THR HG22 . 34802 1 196 . 1 . 1 18 18 THR HG23 H 1 1.103 0.020 . . . . . . A 49 THR HG23 . 34802 1 197 . 1 . 1 18 18 THR C C 13 172.369 0.300 . . . . . . A 49 THR C . 34802 1 198 . 1 . 1 18 18 THR CA C 13 60.723 0.300 . . . . . . A 49 THR CA . 34802 1 199 . 1 . 1 18 18 THR CB C 13 71.346 0.300 . . . . . . A 49 THR CB . 34802 1 200 . 1 . 1 18 18 THR CG2 C 13 21.490 0.300 . . . . . . A 49 THR CG2 . 34802 1 201 . 1 . 1 18 18 THR N N 15 115.386 0.300 . . . . . . A 49 THR N . 34802 1 202 . 1 . 1 19 19 TYR HA H 1 4.761 0.020 . . . . . . A 50 TYR HA . 34802 1 203 . 1 . 1 19 19 TYR HB2 H 1 2.709 0.020 . . . . . . A 50 TYR HB2 . 34802 1 204 . 1 . 1 19 19 TYR HB3 H 1 2.894 0.020 . . . . . . A 50 TYR HB3 . 34802 1 205 . 1 . 1 19 19 TYR HD1 H 1 6.987 0.020 . . . . . . A 50 TYR HD1 . 34802 1 206 . 1 . 1 19 19 TYR HD2 H 1 6.987 0.020 . . . . . . A 50 TYR HD2 . 34802 1 207 . 1 . 1 19 19 TYR C C 13 173.828 0.300 . . . . . . A 50 TYR C . 34802 1 208 . 1 . 1 19 19 TYR CA C 13 56.854 0.300 . . . . . . A 50 TYR CA . 34802 1 209 . 1 . 1 19 19 TYR CB C 13 40.143 0.300 . . . . . . A 50 TYR CB . 34802 1 210 . 1 . 1 19 19 TYR CD1 C 13 133.189 0.300 . . . . . . A 50 TYR CD1 . 34802 1 211 . 1 . 1 19 19 TYR CD2 C 13 133.189 0.300 . . . . . . A 50 TYR CD2 . 34802 1 212 . 1 . 1 19 19 TYR CE1 C 13 120.000 0.300 . . . . . . A 50 TYR CE1 . 34802 1 213 . 1 . 1 19 19 TYR CE2 C 13 120.000 0.300 . . . . . . A 50 TYR CE2 . 34802 1 214 . 1 . 1 20 20 ASN H H 1 7.499 0.020 . . . . . . A 51 ASN H . 34802 1 215 . 1 . 1 20 20 ASN HA H 1 4.630 0.020 . . . . . . A 51 ASN HA . 34802 1 216 . 1 . 1 20 20 ASN HB2 H 1 2.397 0.020 . . . . . . A 51 ASN HB2 . 34802 1 217 . 1 . 1 20 20 ASN HB3 H 1 3.058 0.020 . . . . . . A 51 ASN HB3 . 34802 1 218 . 1 . 1 20 20 ASN C C 13 174.227 0.300 . . . . . . A 51 ASN C . 34802 1 219 . 1 . 1 20 20 ASN CA C 13 51.409 0.300 . . . . . . A 51 ASN CA . 34802 1 220 . 1 . 1 20 20 ASN CB C 13 39.697 0.300 . . . . . . A 51 ASN CB . 34802 1 221 . 1 . 1 20 20 ASN N N 15 126.345 0.300 . . . . . . A 51 ASN N . 34802 1 222 . 1 . 1 21 21 GLU H H 1 8.899 0.020 . . . . . . A 52 GLU H . 34802 1 223 . 1 . 1 21 21 GLU HA H 1 3.761 0.020 . . . . . . A 52 GLU HA . 34802 1 224 . 1 . 1 21 21 GLU HB2 H 1 2.035 0.020 . . . . . . A 52 GLU HB2 . 34802 1 225 . 1 . 1 21 21 GLU HB3 H 1 2.058 0.020 . . . . . . A 52 GLU HB3 . 34802 1 226 . 1 . 1 21 21 GLU HG2 H 1 2.286 0.020 . . . . . . A 52 GLU HG2 . 34802 1 227 . 1 . 1 21 21 GLU HG3 H 1 2.318 0.020 . . . . . . A 52 GLU HG3 . 34802 1 228 . 1 . 1 21 21 GLU C C 13 177.451 0.300 . . . . . . A 52 GLU C . 34802 1 229 . 1 . 1 21 21 GLU CA C 13 58.187 0.300 . . . . . . A 52 GLU CA . 34802 1 230 . 1 . 1 21 21 GLU CB C 13 29.379 0.300 . . . . . . A 52 GLU CB . 34802 1 231 . 1 . 1 21 21 GLU CG C 13 35.780 0.300 . . . . . . A 52 GLU CG . 34802 1 232 . 1 . 1 21 21 GLU N N 15 124.620 0.300 . . . . . . A 52 GLU N . 34802 1 233 . 1 . 1 22 22 LYS H H 1 8.087 0.020 . . . . . . A 53 LYS H . 34802 1 234 . 1 . 1 22 22 LYS HA H 1 4.113 0.020 . . . . . . A 53 LYS HA . 34802 1 235 . 1 . 1 22 22 LYS HB2 H 1 1.831 0.020 . . . . . . A 53 LYS HB2 . 34802 1 236 . 1 . 1 22 22 LYS HB3 H 1 1.905 0.020 . . . . . . A 53 LYS HB3 . 34802 1 237 . 1 . 1 22 22 LYS HG2 H 1 1.348 0.020 . . . . . . A 53 LYS HG2 . 34802 1 238 . 1 . 1 22 22 LYS HG3 H 1 1.457 0.020 . . . . . . A 53 LYS HG3 . 34802 1 239 . 1 . 1 22 22 LYS HD2 H 1 1.633 0.020 . . . . . . A 53 LYS HD2 . 34802 1 240 . 1 . 1 22 22 LYS HD3 H 1 1.633 0.020 . . . . . . A 53 LYS HD3 . 34802 1 241 . 1 . 1 22 22 LYS HE2 H 1 2.942 0.020 . . . . . . A 53 LYS HE2 . 34802 1 242 . 1 . 1 22 22 LYS HE3 H 1 2.942 0.020 . . . . . . A 53 LYS HE3 . 34802 1 243 . 1 . 1 22 22 LYS C C 13 178.376 0.300 . . . . . . A 53 LYS C . 34802 1 244 . 1 . 1 22 22 LYS CA C 13 58.163 0.300 . . . . . . A 53 LYS CA . 34802 1 245 . 1 . 1 22 22 LYS CB C 13 31.965 0.300 . . . . . . A 53 LYS CB . 34802 1 246 . 1 . 1 22 22 LYS CG C 13 24.940 0.300 . . . . . . A 53 LYS CG . 34802 1 247 . 1 . 1 22 22 LYS CD C 13 28.897 0.300 . . . . . . A 53 LYS CD . 34802 1 248 . 1 . 1 22 22 LYS CE C 13 42.006 0.300 . . . . . . A 53 LYS CE . 34802 1 249 . 1 . 1 22 22 LYS N N 15 117.778 0.300 . . . . . . A 53 LYS N . 34802 1 250 . 1 . 1 23 23 THR H H 1 7.339 0.020 . . . . . . A 54 THR H . 34802 1 251 . 1 . 1 23 23 THR HA H 1 4.248 0.020 . . . . . . A 54 THR HA . 34802 1 252 . 1 . 1 23 23 THR HB H 1 4.203 0.020 . . . . . . A 54 THR HB . 34802 1 253 . 1 . 1 23 23 THR HG21 H 1 1.077 0.020 . . . . . . A 54 THR HG21 . 34802 1 254 . 1 . 1 23 23 THR HG22 H 1 1.077 0.020 . . . . . . A 54 THR HG22 . 34802 1 255 . 1 . 1 23 23 THR HG23 H 1 1.077 0.020 . . . . . . A 54 THR HG23 . 34802 1 256 . 1 . 1 23 23 THR C C 13 176.356 0.300 . . . . . . A 54 THR C . 34802 1 257 . 1 . 1 23 23 THR CA C 13 61.144 0.300 . . . . . . A 54 THR CA . 34802 1 258 . 1 . 1 23 23 THR CB C 13 70.031 0.300 . . . . . . A 54 THR CB . 34802 1 259 . 1 . 1 23 23 THR CG2 C 13 21.230 0.300 . . . . . . A 54 THR CG2 . 34802 1 260 . 1 . 1 23 23 THR N N 15 106.008 0.300 . . . . . . A 54 THR N . 34802 1 261 . 1 . 1 24 24 GLY H H 1 8.298 0.020 . . . . . . A 55 GLY H . 34802 1 262 . 1 . 1 24 24 GLY HA2 H 1 3.737 0.020 . . . . . . A 55 GLY HA2 . 34802 1 263 . 1 . 1 24 24 GLY HA3 H 1 4.052 0.020 . . . . . . A 55 GLY HA3 . 34802 1 264 . 1 . 1 24 24 GLY C C 13 173.882 0.300 . . . . . . A 55 GLY C . 34802 1 265 . 1 . 1 24 24 GLY CA C 13 45.654 0.300 . . . . . . A 55 GLY CA . 34802 1 266 . 1 . 1 24 24 GLY N N 15 110.921 0.300 . . . . . . A 55 GLY N . 34802 1 267 . 1 . 1 25 25 LEU H H 1 7.408 0.020 . . . . . . A 56 LEU H . 34802 1 268 . 1 . 1 25 25 LEU HA H 1 4.735 0.020 . . . . . . A 56 LEU HA . 34802 1 269 . 1 . 1 25 25 LEU HB2 H 1 1.209 0.020 . . . . . . A 56 LEU HB2 . 34802 1 270 . 1 . 1 25 25 LEU HB3 H 1 1.543 0.020 . . . . . . A 56 LEU HB3 . 34802 1 271 . 1 . 1 25 25 LEU HG H 1 1.452 0.020 . . . . . . A 56 LEU HG . 34802 1 272 . 1 . 1 25 25 LEU HD11 H 1 0.819 0.020 . . . . . . A 56 LEU HD11 . 34802 1 273 . 1 . 1 25 25 LEU HD12 H 1 0.819 0.020 . . . . . . A 56 LEU HD12 . 34802 1 274 . 1 . 1 25 25 LEU HD13 H 1 0.819 0.020 . . . . . . A 56 LEU HD13 . 34802 1 275 . 1 . 1 25 25 LEU HD21 H 1 0.744 0.020 . . . . . . A 56 LEU HD21 . 34802 1 276 . 1 . 1 25 25 LEU HD22 H 1 0.744 0.020 . . . . . . A 56 LEU HD22 . 34802 1 277 . 1 . 1 25 25 LEU HD23 H 1 0.744 0.020 . . . . . . A 56 LEU HD23 . 34802 1 278 . 1 . 1 25 25 LEU C C 13 177.414 0.300 . . . . . . A 56 LEU C . 34802 1 279 . 1 . 1 25 25 LEU CA C 13 54.170 0.300 . . . . . . A 56 LEU CA . 34802 1 280 . 1 . 1 25 25 LEU CB C 13 43.240 0.300 . . . . . . A 56 LEU CB . 34802 1 281 . 1 . 1 25 25 LEU CG C 13 26.378 0.300 . . . . . . A 56 LEU CG . 34802 1 282 . 1 . 1 25 25 LEU CD1 C 13 23.097 0.300 . . . . . . A 56 LEU CD1 . 34802 1 283 . 1 . 1 25 25 LEU CD2 C 13 24.769 0.300 . . . . . . A 56 LEU CD2 . 34802 1 284 . 1 . 1 25 25 LEU N N 15 119.584 0.300 . . . . . . A 56 LEU N . 34802 1 285 . 1 . 1 26 26 THR H H 1 8.362 0.020 . . . . . . A 57 THR H . 34802 1 286 . 1 . 1 26 26 THR HA H 1 4.854 0.020 . . . . . . A 57 THR HA . 34802 1 287 . 1 . 1 26 26 THR HB H 1 3.740 0.020 . . . . . . A 57 THR HB . 34802 1 288 . 1 . 1 26 26 THR HG21 H 1 0.327 0.020 . . . . . . A 57 THR HG21 . 34802 1 289 . 1 . 1 26 26 THR HG22 H 1 0.327 0.020 . . . . . . A 57 THR HG22 . 34802 1 290 . 1 . 1 26 26 THR HG23 H 1 0.327 0.020 . . . . . . A 57 THR HG23 . 34802 1 291 . 1 . 1 26 26 THR C C 13 172.693 0.300 . . . . . . A 57 THR C . 34802 1 292 . 1 . 1 26 26 THR CA C 13 61.935 0.300 . . . . . . A 57 THR CA . 34802 1 293 . 1 . 1 26 26 THR CB C 13 69.783 0.300 . . . . . . A 57 THR CB . 34802 1 294 . 1 . 1 26 26 THR CG2 C 13 20.922 0.300 . . . . . . A 57 THR CG2 . 34802 1 295 . 1 . 1 26 26 THR N N 15 120.843 0.300 . . . . . . A 57 THR N . 34802 1 296 . 1 . 1 27 27 THR H H 1 8.529 0.020 . . . . . . A 58 THR H . 34802 1 297 . 1 . 1 27 27 THR HA H 1 5.024 0.020 . . . . . . A 58 THR HA . 34802 1 298 . 1 . 1 27 27 THR HB H 1 3.782 0.020 . . . . . . A 58 THR HB . 34802 1 299 . 1 . 1 27 27 THR HG21 H 1 1.005 0.020 . . . . . . A 58 THR HG21 . 34802 1 300 . 1 . 1 27 27 THR HG22 H 1 1.005 0.020 . . . . . . A 58 THR HG22 . 34802 1 301 . 1 . 1 27 27 THR HG23 H 1 1.005 0.020 . . . . . . A 58 THR HG23 . 34802 1 302 . 1 . 1 27 27 THR C C 13 173.564 0.300 . . . . . . A 58 THR C . 34802 1 303 . 1 . 1 27 27 THR CA C 13 61.249 0.300 . . . . . . A 58 THR CA . 34802 1 304 . 1 . 1 27 27 THR CB C 13 69.912 0.300 . . . . . . A 58 THR CB . 34802 1 305 . 1 . 1 27 27 THR CG2 C 13 20.526 0.300 . . . . . . A 58 THR CG2 . 34802 1 306 . 1 . 1 27 27 THR N N 15 121.525 0.300 . . . . . . A 58 THR N . 34802 1 307 . 1 . 1 28 28 TYR H H 1 9.622 0.020 . . . . . . A 59 TYR H . 34802 1 308 . 1 . 1 28 28 TYR HA H 1 5.208 0.020 . . . . . . A 59 TYR HA . 34802 1 309 . 1 . 1 28 28 TYR HB2 H 1 2.644 0.020 . . . . . . A 59 TYR HB2 . 34802 1 310 . 1 . 1 28 28 TYR HB3 H 1 2.772 0.020 . . . . . . A 59 TYR HB3 . 34802 1 311 . 1 . 1 28 28 TYR HD1 H 1 6.469 0.020 . . . . . . A 59 TYR HD1 . 34802 1 312 . 1 . 1 28 28 TYR HD2 H 1 6.469 0.020 . . . . . . A 59 TYR HD2 . 34802 1 313 . 1 . 1 28 28 TYR C C 13 175.375 0.300 . . . . . . A 59 TYR C . 34802 1 314 . 1 . 1 28 28 TYR CA C 13 56.330 0.300 . . . . . . A 59 TYR CA . 34802 1 315 . 1 . 1 28 28 TYR CB C 13 40.166 0.300 . . . . . . A 59 TYR CB . 34802 1 316 . 1 . 1 28 28 TYR CD1 C 13 133.739 0.300 . . . . . . A 59 TYR CD1 . 34802 1 317 . 1 . 1 28 28 TYR CD2 C 13 133.739 0.300 . . . . . . A 59 TYR CD2 . 34802 1 318 . 1 . 1 28 28 TYR CE1 C 13 120.000 0.300 . . . . . . A 59 TYR CE1 . 34802 1 319 . 1 . 1 28 28 TYR CE2 C 13 120.000 0.300 . . . . . . A 59 TYR CE2 . 34802 1 320 . 1 . 1 28 28 TYR N N 15 129.170 0.300 . . . . . . A 59 TYR N . 34802 1 321 . 1 . 1 29 29 THR H H 1 8.964 0.020 . . . . . . A 60 THR H . 34802 1 322 . 1 . 1 29 29 THR HA H 1 5.049 0.020 . . . . . . A 60 THR HA . 34802 1 323 . 1 . 1 29 29 THR HB H 1 4.073 0.020 . . . . . . A 60 THR HB . 34802 1 324 . 1 . 1 29 29 THR HG21 H 1 1.125 0.020 . . . . . . A 60 THR HG21 . 34802 1 325 . 1 . 1 29 29 THR HG22 H 1 1.125 0.020 . . . . . . A 60 THR HG22 . 34802 1 326 . 1 . 1 29 29 THR HG23 H 1 1.125 0.020 . . . . . . A 60 THR HG23 . 34802 1 327 . 1 . 1 29 29 THR C C 13 173.406 0.300 . . . . . . A 60 THR C . 34802 1 328 . 1 . 1 29 29 THR CA C 13 60.727 0.300 . . . . . . A 60 THR CA . 34802 1 329 . 1 . 1 29 29 THR CB C 13 72.678 0.300 . . . . . . A 60 THR CB . 34802 1 330 . 1 . 1 29 29 THR CG2 C 13 22.319 0.300 . . . . . . A 60 THR CG2 . 34802 1 331 . 1 . 1 29 29 THR N N 15 113.921 0.300 . . . . . . A 60 THR N . 34802 1 332 . 1 . 1 30 30 GLY H H 1 8.164 0.020 . . . . . . A 61 GLY H . 34802 1 333 . 1 . 1 30 30 GLY HA2 H 1 3.615 0.020 . . . . . . A 61 GLY HA2 . 34802 1 334 . 1 . 1 30 30 GLY HA3 H 1 4.366 0.020 . . . . . . A 61 GLY HA3 . 34802 1 335 . 1 . 1 30 30 GLY C C 13 172.585 0.300 . . . . . . A 61 GLY C . 34802 1 336 . 1 . 1 30 30 GLY CA C 13 46.669 0.300 . . . . . . A 61 GLY CA . 34802 1 337 . 1 . 1 30 30 GLY N N 15 110.042 0.300 . . . . . . A 61 GLY N . 34802 1 338 . 1 . 1 31 31 ASN H H 1 9.415 0.020 . . . . . . A 62 ASN H . 34802 1 339 . 1 . 1 31 31 ASN HA H 1 4.303 0.020 . . . . . . A 62 ASN HA . 34802 1 340 . 1 . 1 31 31 ASN HB2 H 1 2.583 0.020 . . . . . . A 62 ASN HB2 . 34802 1 341 . 1 . 1 31 31 ASN HB3 H 1 2.864 0.020 . . . . . . A 62 ASN HB3 . 34802 1 342 . 1 . 1 31 31 ASN HD21 H 1 7.782 0.020 . . . . . . A 62 ASN HD21 . 34802 1 343 . 1 . 1 31 31 ASN HD22 H 1 6.722 0.020 . . . . . . A 62 ASN HD22 . 34802 1 344 . 1 . 1 31 31 ASN C C 13 173.856 0.300 . . . . . . A 62 ASN C . 34802 1 345 . 1 . 1 31 31 ASN CA C 13 53.913 0.300 . . . . . . A 62 ASN CA . 34802 1 346 . 1 . 1 31 31 ASN CB C 13 37.782 0.300 . . . . . . A 62 ASN CB . 34802 1 347 . 1 . 1 31 31 ASN N N 15 123.796 0.300 . . . . . . A 62 ASN N . 34802 1 348 . 1 . 1 31 31 ASN ND2 N 15 112.310 0.300 . . . . . . A 62 ASN ND2 . 34802 1 349 . 1 . 1 32 32 VAL H H 1 8.315 0.020 . . . . . . A 63 VAL H . 34802 1 350 . 1 . 1 32 32 VAL HA H 1 4.600 0.020 . . . . . . A 63 VAL HA . 34802 1 351 . 1 . 1 32 32 VAL HB H 1 1.804 0.020 . . . . . . A 63 VAL HB . 34802 1 352 . 1 . 1 32 32 VAL HG11 H 1 0.768 0.020 . . . . . . A 63 VAL HG11 . 34802 1 353 . 1 . 1 32 32 VAL HG12 H 1 0.768 0.020 . . . . . . A 63 VAL HG12 . 34802 1 354 . 1 . 1 32 32 VAL HG13 H 1 0.768 0.020 . . . . . . A 63 VAL HG13 . 34802 1 355 . 1 . 1 32 32 VAL HG21 H 1 0.840 0.020 . . . . . . A 63 VAL HG21 . 34802 1 356 . 1 . 1 32 32 VAL HG22 H 1 0.840 0.020 . . . . . . A 63 VAL HG22 . 34802 1 357 . 1 . 1 32 32 VAL HG23 H 1 0.840 0.020 . . . . . . A 63 VAL HG23 . 34802 1 358 . 1 . 1 32 32 VAL C C 13 177.166 0.300 . . . . . . A 63 VAL C . 34802 1 359 . 1 . 1 32 32 VAL CA C 13 62.974 0.300 . . . . . . A 63 VAL CA . 34802 1 360 . 1 . 1 32 32 VAL CB C 13 31.483 0.300 . . . . . . A 63 VAL CB . 34802 1 361 . 1 . 1 32 32 VAL CG1 C 13 24.638 0.300 . . . . . . A 63 VAL CG1 . 34802 1 362 . 1 . 1 32 32 VAL CG2 C 13 23.231 0.300 . . . . . . A 63 VAL CG2 . 34802 1 363 . 1 . 1 32 32 VAL N N 15 120.626 0.300 . . . . . . A 63 VAL N . 34802 1 364 . 1 . 1 33 33 VAL H H 1 8.835 0.020 . . . . . . A 64 VAL H . 34802 1 365 . 1 . 1 33 33 VAL HA H 1 4.960 0.020 . . . . . . A 64 VAL HA . 34802 1 366 . 1 . 1 33 33 VAL HB H 1 1.888 0.020 . . . . . . A 64 VAL HB . 34802 1 367 . 1 . 1 33 33 VAL HG11 H 1 0.832 0.020 . . . . . . A 64 VAL HG11 . 34802 1 368 . 1 . 1 33 33 VAL HG12 H 1 0.832 0.020 . . . . . . A 64 VAL HG12 . 34802 1 369 . 1 . 1 33 33 VAL HG13 H 1 0.832 0.020 . . . . . . A 64 VAL HG13 . 34802 1 370 . 1 . 1 33 33 VAL HG21 H 1 0.986 0.020 . . . . . . A 64 VAL HG21 . 34802 1 371 . 1 . 1 33 33 VAL HG22 H 1 0.986 0.020 . . . . . . A 64 VAL HG22 . 34802 1 372 . 1 . 1 33 33 VAL HG23 H 1 0.986 0.020 . . . . . . A 64 VAL HG23 . 34802 1 373 . 1 . 1 33 33 VAL C C 13 175.864 0.300 . . . . . . A 64 VAL C . 34802 1 374 . 1 . 1 33 33 VAL CA C 13 61.289 0.300 . . . . . . A 64 VAL CA . 34802 1 375 . 1 . 1 33 33 VAL CB C 13 34.724 0.300 . . . . . . A 64 VAL CB . 34802 1 376 . 1 . 1 33 33 VAL CG1 C 13 21.495 0.300 . . . . . . A 64 VAL CG1 . 34802 1 377 . 1 . 1 33 33 VAL CG2 C 13 21.298 0.300 . . . . . . A 64 VAL CG2 . 34802 1 378 . 1 . 1 33 33 VAL N N 15 127.327 0.300 . . . . . . A 64 VAL N . 34802 1 379 . 1 . 1 34 34 ILE H H 1 9.436 0.020 . . . . . . A 65 ILE H . 34802 1 380 . 1 . 1 34 34 ILE HA H 1 5.178 0.020 . . . . . . A 65 ILE HA . 34802 1 381 . 1 . 1 34 34 ILE HB H 1 1.737 0.020 . . . . . . A 65 ILE HB . 34802 1 382 . 1 . 1 34 34 ILE HG12 H 1 0.957 0.020 . . . . . . A 65 ILE HG12 . 34802 1 383 . 1 . 1 34 34 ILE HG13 H 1 1.523 0.020 . . . . . . A 65 ILE HG13 . 34802 1 384 . 1 . 1 34 34 ILE HG21 H 1 0.800 0.020 . . . . . . A 65 ILE HG21 . 34802 1 385 . 1 . 1 34 34 ILE HG22 H 1 0.800 0.020 . . . . . . A 65 ILE HG22 . 34802 1 386 . 1 . 1 34 34 ILE HG23 H 1 0.800 0.020 . . . . . . A 65 ILE HG23 . 34802 1 387 . 1 . 1 34 34 ILE HD11 H 1 0.771 0.020 . . . . . . A 65 ILE HD11 . 34802 1 388 . 1 . 1 34 34 ILE HD12 H 1 0.771 0.020 . . . . . . A 65 ILE HD12 . 34802 1 389 . 1 . 1 34 34 ILE HD13 H 1 0.771 0.020 . . . . . . A 65 ILE HD13 . 34802 1 390 . 1 . 1 34 34 ILE C C 13 174.445 0.300 . . . . . . A 65 ILE C . 34802 1 391 . 1 . 1 34 34 ILE CA C 13 58.815 0.300 . . . . . . A 65 ILE CA . 34802 1 392 . 1 . 1 34 34 ILE CB C 13 40.720 0.300 . . . . . . A 65 ILE CB . 34802 1 393 . 1 . 1 34 34 ILE CG1 C 13 28.645 0.300 . . . . . . A 65 ILE CG1 . 34802 1 394 . 1 . 1 34 34 ILE CG2 C 13 16.958 0.300 . . . . . . A 65 ILE CG2 . 34802 1 395 . 1 . 1 34 34 ILE CD1 C 13 14.834 0.300 . . . . . . A 65 ILE CD1 . 34802 1 396 . 1 . 1 34 34 ILE N N 15 127.111 0.300 . . . . . . A 65 ILE N . 34802 1 397 . 1 . 1 35 35 GLU H H 1 8.869 0.020 . . . . . . A 66 GLU H . 34802 1 398 . 1 . 1 35 35 GLU HA H 1 5.267 0.020 . . . . . . A 66 GLU HA . 34802 1 399 . 1 . 1 35 35 GLU HB2 H 1 1.859 0.020 . . . . . . A 66 GLU HB2 . 34802 1 400 . 1 . 1 35 35 GLU HB3 H 1 2.037 0.020 . . . . . . A 66 GLU HB3 . 34802 1 401 . 1 . 1 35 35 GLU HG2 H 1 2.226 0.020 . . . . . . A 66 GLU HG2 . 34802 1 402 . 1 . 1 35 35 GLU HG3 H 1 2.102 0.020 . . . . . . A 66 GLU HG3 . 34802 1 403 . 1 . 1 35 35 GLU C C 13 175.214 0.300 . . . . . . A 66 GLU C . 34802 1 404 . 1 . 1 35 35 GLU CA C 13 54.767 0.300 . . . . . . A 66 GLU CA . 34802 1 405 . 1 . 1 35 35 GLU CB C 13 33.917 0.300 . . . . . . A 66 GLU CB . 34802 1 406 . 1 . 1 35 35 GLU CG C 13 37.343 0.300 . . . . . . A 66 GLU CG . 34802 1 407 . 1 . 1 35 35 GLU N N 15 124.100 0.300 . . . . . . A 66 GLU N . 34802 1 408 . 1 . 1 36 36 GLN H H 1 8.987 0.020 . . . . . . A 67 GLN H . 34802 1 409 . 1 . 1 36 36 GLN HA H 1 4.612 0.020 . . . . . . A 67 GLN HA . 34802 1 410 . 1 . 1 36 36 GLN HB2 H 1 1.948 0.020 . . . . . . A 67 GLN HB2 . 34802 1 411 . 1 . 1 36 36 GLN HB3 H 1 2.095 0.020 . . . . . . A 67 GLN HB3 . 34802 1 412 . 1 . 1 36 36 GLN HG2 H 1 2.182 0.020 . . . . . . A 67 GLN HG2 . 34802 1 413 . 1 . 1 36 36 GLN HG3 H 1 2.334 0.020 . . . . . . A 67 GLN HG3 . 34802 1 414 . 1 . 1 36 36 GLN HE21 H 1 7.634 0.020 . . . . . . A 67 GLN HE21 . 34802 1 415 . 1 . 1 36 36 GLN HE22 H 1 6.449 0.020 . . . . . . A 67 GLN HE22 . 34802 1 416 . 1 . 1 36 36 GLN C C 13 175.286 0.300 . . . . . . A 67 GLN C . 34802 1 417 . 1 . 1 36 36 GLN CA C 13 54.64 0.300 . . . . . . A 67 GLN CA . 34802 1 418 . 1 . 1 36 36 GLN CB C 13 29.324 0.300 . . . . . . A 67 GLN CB . 34802 1 419 . 1 . 1 36 36 GLN CG C 13 33.678 0.300 . . . . . . A 67 GLN CG . 34802 1 420 . 1 . 1 36 36 GLN N N 15 125.876 0.300 . . . . . . A 67 GLN N . 34802 1 421 . 1 . 1 36 36 GLN NE2 N 15 108.346 0.300 . . . . . . A 67 GLN NE2 . 34802 1 422 . 1 . 1 37 37 GLY H H 1 9.128 0.020 . . . . . . A 68 GLY H . 34802 1 423 . 1 . 1 37 37 GLY CA C 13 46.770 0.300 . . . . . . A 68 GLY CA . 34802 1 424 . 1 . 1 37 37 GLY N N 15 116.443 0.300 . . . . . . A 68 GLY N . 34802 1 425 . 1 . 1 38 38 THR HA H 1 4.306 0.020 . . . . . . A 69 THR HA . 34802 1 426 . 1 . 1 38 38 THR HB H 1 4.526 0.020 . . . . . . A 69 THR HB . 34802 1 427 . 1 . 1 38 38 THR HG21 H 1 1.333 0.020 . . . . . . A 69 THR HG21 . 34802 1 428 . 1 . 1 38 38 THR HG22 H 1 1.333 0.020 . . . . . . A 69 THR HG22 . 34802 1 429 . 1 . 1 38 38 THR HG23 H 1 1.333 0.020 . . . . . . A 69 THR HG23 . 34802 1 430 . 1 . 1 38 38 THR C C 13 173.925 0.300 . . . . . . A 69 THR C . 34802 1 431 . 1 . 1 38 38 THR CA C 13 62.459 0.300 . . . . . . A 69 THR CA . 34802 1 432 . 1 . 1 38 38 THR CB C 13 69.372 0.300 . . . . . . A 69 THR CB . 34802 1 433 . 1 . 1 38 38 THR CG2 C 13 21.974 0.300 . . . . . . A 69 THR CG2 . 34802 1 434 . 1 . 1 39 39 MET H H 1 8.252 0.020 . . . . . . A 70 MET H . 34802 1 435 . 1 . 1 39 39 MET HA H 1 5.251 0.020 . . . . . . A 70 MET HA . 34802 1 436 . 1 . 1 39 39 MET HE1 H 1 1.869 0.020 . . . . . . A 70 MET HE1 . 34802 1 437 . 1 . 1 39 39 MET HE2 H 1 1.869 0.020 . . . . . . A 70 MET HE2 . 34802 1 438 . 1 . 1 39 39 MET HE3 H 1 1.869 0.020 . . . . . . A 70 MET HE3 . 34802 1 439 . 1 . 1 39 39 MET C C 13 174.882 0.300 . . . . . . A 70 MET C . 34802 1 440 . 1 . 1 39 39 MET CA C 13 55.164 0.300 . . . . . . A 70 MET CA . 34802 1 441 . 1 . 1 39 39 MET CB C 13 33.431 0.300 . . . . . . A 70 MET CB . 34802 1 442 . 1 . 1 39 39 MET CE C 13 16.828 0.300 . . . . . . A 70 MET CE . 34802 1 443 . 1 . 1 39 39 MET N N 15 125.222 0.300 . . . . . . A 70 MET N . 34802 1 444 . 1 . 1 40 40 LYS H H 1 8.792 0.020 . . . . . . A 71 LYS H . 34802 1 445 . 1 . 1 40 40 LYS HA H 1 5.428 0.020 . . . . . . A 71 LYS HA . 34802 1 446 . 1 . 1 40 40 LYS HB2 H 1 1.629 0.020 . . . . . . A 71 LYS HB2 . 34802 1 447 . 1 . 1 40 40 LYS HB3 H 1 1.888 0.020 . . . . . . A 71 LYS HB3 . 34802 1 448 . 1 . 1 40 40 LYS HG2 H 1 1.373 0.020 . . . . . . A 71 LYS HG2 . 34802 1 449 . 1 . 1 40 40 LYS HG3 H 1 1.373 0.020 . . . . . . A 71 LYS HG3 . 34802 1 450 . 1 . 1 40 40 LYS HD2 H 1 1.535 0.020 . . . . . . A 71 LYS HD2 . 34802 1 451 . 1 . 1 40 40 LYS HD3 H 1 1.535 0.020 . . . . . . A 71 LYS HD3 . 34802 1 452 . 1 . 1 40 40 LYS HE2 H 1 2.780 0.020 . . . . . . A 71 LYS HE2 . 34802 1 453 . 1 . 1 40 40 LYS HE3 H 1 2.780 0.020 . . . . . . A 71 LYS HE3 . 34802 1 454 . 1 . 1 40 40 LYS C C 13 174.832 0.300 . . . . . . A 71 LYS C . 34802 1 455 . 1 . 1 40 40 LYS CA C 13 54.818 0.300 . . . . . . A 71 LYS CA . 34802 1 456 . 1 . 1 40 40 LYS CB C 13 36.010 0.300 . . . . . . A 71 LYS CB . 34802 1 457 . 1 . 1 40 40 LYS CG C 13 25.110 0.300 . . . . . . A 71 LYS CG . 34802 1 458 . 1 . 1 40 40 LYS CD C 13 29.541 0.300 . . . . . . A 71 LYS CD . 34802 1 459 . 1 . 1 40 40 LYS CE C 13 42.078 0.300 . . . . . . A 71 LYS CE . 34802 1 460 . 1 . 1 40 40 LYS N N 15 127.455 0.300 . . . . . . A 71 LYS N . 34802 1 461 . 1 . 1 41 41 LEU H H 1 9.206 0.020 . . . . . . A 72 LEU H . 34802 1 462 . 1 . 1 41 41 LEU HA H 1 5.427 0.020 . . . . . . A 72 LEU HA . 34802 1 463 . 1 . 1 41 41 LEU HB2 H 1 1.396 0.020 . . . . . . A 72 LEU HB2 . 34802 1 464 . 1 . 1 41 41 LEU HB3 H 1 1.520 0.020 . . . . . . A 72 LEU HB3 . 34802 1 465 . 1 . 1 41 41 LEU HG H 1 1.531 0.020 . . . . . . A 72 LEU HG . 34802 1 466 . 1 . 1 41 41 LEU HD11 H 1 0.643 0.020 . . . . . . A 72 LEU HD11 . 34802 1 467 . 1 . 1 41 41 LEU HD12 H 1 0.643 0.020 . . . . . . A 72 LEU HD12 . 34802 1 468 . 1 . 1 41 41 LEU HD13 H 1 0.643 0.020 . . . . . . A 72 LEU HD13 . 34802 1 469 . 1 . 1 41 41 LEU HD21 H 1 0.616 0.020 . . . . . . A 72 LEU HD21 . 34802 1 470 . 1 . 1 41 41 LEU HD22 H 1 0.616 0.020 . . . . . . A 72 LEU HD22 . 34802 1 471 . 1 . 1 41 41 LEU HD23 H 1 0.616 0.020 . . . . . . A 72 LEU HD23 . 34802 1 472 . 1 . 1 41 41 LEU C C 13 174.519 0.300 . . . . . . A 72 LEU C . 34802 1 473 . 1 . 1 41 41 LEU CA C 13 54.281 0.300 . . . . . . A 72 LEU CA . 34802 1 474 . 1 . 1 41 41 LEU CB C 13 46.229 0.300 . . . . . . A 72 LEU CB . 34802 1 475 . 1 . 1 41 41 LEU CG C 13 27.523 0.300 . . . . . . A 72 LEU CG . 34802 1 476 . 1 . 1 41 41 LEU CD1 C 13 25.723 0.300 . . . . . . A 72 LEU CD1 . 34802 1 477 . 1 . 1 41 41 LEU CD2 C 13 25.038 0.300 . . . . . . A 72 LEU CD2 . 34802 1 478 . 1 . 1 41 41 LEU N N 15 128.764 0.300 . . . . . . A 72 LEU N . 34802 1 479 . 1 . 1 42 42 GLN H H 1 9.296 0.020 . . . . . . A 73 GLN H . 34802 1 480 . 1 . 1 42 42 GLN HA H 1 5.485 0.020 . . . . . . A 73 GLN HA . 34802 1 481 . 1 . 1 42 42 GLN HB2 H 1 1.919 0.020 . . . . . . A 73 GLN HB2 . 34802 1 482 . 1 . 1 42 42 GLN HB3 H 1 2.241 0.020 . . . . . . A 73 GLN HB3 . 34802 1 483 . 1 . 1 42 42 GLN HG2 H 1 2.373 0.020 . . . . . . A 73 GLN HG2 . 34802 1 484 . 1 . 1 42 42 GLN HG3 H 1 2.373 0.020 . . . . . . A 73 GLN HG3 . 34802 1 485 . 1 . 1 42 42 GLN C C 13 174.573 0.300 . . . . . . A 73 GLN C . 34802 1 486 . 1 . 1 42 42 GLN CA C 13 54.761 0.300 . . . . . . A 73 GLN CA . 34802 1 487 . 1 . 1 42 42 GLN CB C 13 32.836 0.300 . . . . . . A 73 GLN CB . 34802 1 488 . 1 . 1 42 42 GLN CG C 13 35.086 0.300 . . . . . . A 73 GLN CG . 34802 1 489 . 1 . 1 42 42 GLN N N 15 123.637 0.300 . . . . . . A 73 GLN N . 34802 1 490 . 1 . 1 43 43 ALA H H 1 8.919 0.020 . . . . . . A 74 ALA H . 34802 1 491 . 1 . 1 43 43 ALA HA H 1 4.708 0.020 . . . . . . A 74 ALA HA . 34802 1 492 . 1 . 1 43 43 ALA HB1 H 1 1.383 0.020 . . . . . . A 74 ALA HB1 . 34802 1 493 . 1 . 1 43 43 ALA HB2 H 1 1.383 0.020 . . . . . . A 74 ALA HB2 . 34802 1 494 . 1 . 1 43 43 ALA HB3 H 1 1.383 0.020 . . . . . . A 74 ALA HB3 . 34802 1 495 . 1 . 1 43 43 ALA C C 13 174.839 0.300 . . . . . . A 74 ALA C . 34802 1 496 . 1 . 1 43 43 ALA CA C 13 51.418 0.300 . . . . . . A 74 ALA CA . 34802 1 497 . 1 . 1 43 43 ALA CB C 13 24.037 0.300 . . . . . . A 74 ALA CB . 34802 1 498 . 1 . 1 43 43 ALA N N 15 125.000 0.300 . . . . . . A 74 ALA N . 34802 1 499 . 1 . 1 44 44 ASP H H 1 8.740 0.020 . . . . . . A 75 ASP H . 34802 1 500 . 1 . 1 44 44 ASP HA H 1 4.959 0.020 . . . . . . A 75 ASP HA . 34802 1 501 . 1 . 1 44 44 ASP HB2 H 1 2.758 0.020 . . . . . . A 75 ASP HB2 . 34802 1 502 . 1 . 1 44 44 ASP HB3 H 1 2.864 0.020 . . . . . . A 75 ASP HB3 . 34802 1 503 . 1 . 1 44 44 ASP C C 13 176.572 0.300 . . . . . . A 75 ASP C . 34802 1 504 . 1 . 1 44 44 ASP CA C 13 56.708 0.300 . . . . . . A 75 ASP CA . 34802 1 505 . 1 . 1 44 44 ASP CB C 13 42.124 0.300 . . . . . . A 75 ASP CB . 34802 1 506 . 1 . 1 44 44 ASP N N 15 118.099 0.300 . . . . . . A 75 ASP N . 34802 1 507 . 1 . 1 45 45 SER H H 1 8.028 0.020 . . . . . . A 76 SER H . 34802 1 508 . 1 . 1 45 45 SER HA H 1 5.459 0.020 . . . . . . A 76 SER HA . 34802 1 509 . 1 . 1 45 45 SER HB2 H 1 3.741 0.020 . . . . . . A 76 SER HB2 . 34802 1 510 . 1 . 1 45 45 SER HB3 H 1 3.710 0.020 . . . . . . A 76 SER HB3 . 34802 1 511 . 1 . 1 45 45 SER C C 13 173.190 0.300 . . . . . . A 76 SER C . 34802 1 512 . 1 . 1 45 45 SER CA C 13 56.616 0.300 . . . . . . A 76 SER CA . 34802 1 513 . 1 . 1 45 45 SER CB C 13 65.588 0.300 . . . . . . A 76 SER CB . 34802 1 514 . 1 . 1 45 45 SER N N 15 110.314 0.300 . . . . . . A 76 SER N . 34802 1 515 . 1 . 1 46 46 ILE H H 1 9.458 0.020 . . . . . . A 77 ILE H . 34802 1 516 . 1 . 1 46 46 ILE HA H 1 5.323 0.020 . . . . . . A 77 ILE HA . 34802 1 517 . 1 . 1 46 46 ILE HB H 1 1.795 0.020 . . . . . . A 77 ILE HB . 34802 1 518 . 1 . 1 46 46 ILE HG12 H 1 1.024 0.020 . . . . . . A 77 ILE HG12 . 34802 1 519 . 1 . 1 46 46 ILE HG13 H 1 1.141 0.020 . . . . . . A 77 ILE HG13 . 34802 1 520 . 1 . 1 46 46 ILE HG21 H 1 0.817 0.020 . . . . . . A 77 ILE HG21 . 34802 1 521 . 1 . 1 46 46 ILE HG22 H 1 0.817 0.020 . . . . . . A 77 ILE HG22 . 34802 1 522 . 1 . 1 46 46 ILE HG23 H 1 0.817 0.020 . . . . . . A 77 ILE HG23 . 34802 1 523 . 1 . 1 46 46 ILE HD11 H 1 0.688 0.020 . . . . . . A 77 ILE HD11 . 34802 1 524 . 1 . 1 46 46 ILE HD12 H 1 0.688 0.020 . . . . . . A 77 ILE HD12 . 34802 1 525 . 1 . 1 46 46 ILE HD13 H 1 0.688 0.020 . . . . . . A 77 ILE HD13 . 34802 1 526 . 1 . 1 46 46 ILE C C 13 174.001 0.300 . . . . . . A 77 ILE C . 34802 1 527 . 1 . 1 46 46 ILE CA C 13 59.250 0.300 . . . . . . A 77 ILE CA . 34802 1 528 . 1 . 1 46 46 ILE CB C 13 42.537 0.300 . . . . . . A 77 ILE CB . 34802 1 529 . 1 . 1 46 46 ILE CG1 C 13 28.318 0.300 . . . . . . A 77 ILE CG1 . 34802 1 530 . 1 . 1 46 46 ILE CG2 C 13 18.456 0.300 . . . . . . A 77 ILE CG2 . 34802 1 531 . 1 . 1 46 46 ILE CD1 C 13 14.155 0.300 . . . . . . A 77 ILE CD1 . 34802 1 532 . 1 . 1 46 46 ILE N N 15 119.710 0.300 . . . . . . A 77 ILE N . 34802 1 533 . 1 . 1 47 47 VAL H H 1 8.833 0.020 . . . . . . A 78 VAL H . 34802 1 534 . 1 . 1 47 47 VAL HA H 1 4.869 0.020 . . . . . . A 78 VAL HA . 34802 1 535 . 1 . 1 47 47 VAL HB H 1 1.866 0.020 . . . . . . A 78 VAL HB . 34802 1 536 . 1 . 1 47 47 VAL HG11 H 1 0.830 0.020 . . . . . . A 78 VAL HG11 . 34802 1 537 . 1 . 1 47 47 VAL HG12 H 1 0.830 0.020 . . . . . . A 78 VAL HG12 . 34802 1 538 . 1 . 1 47 47 VAL HG13 H 1 0.830 0.020 . . . . . . A 78 VAL HG13 . 34802 1 539 . 1 . 1 47 47 VAL HG21 H 1 0.987 0.020 . . . . . . A 78 VAL HG21 . 34802 1 540 . 1 . 1 47 47 VAL HG22 H 1 0.987 0.020 . . . . . . A 78 VAL HG22 . 34802 1 541 . 1 . 1 47 47 VAL HG23 H 1 0.987 0.020 . . . . . . A 78 VAL HG23 . 34802 1 542 . 1 . 1 47 47 VAL C C 13 175.675 0.300 . . . . . . A 78 VAL C . 34802 1 543 . 1 . 1 47 47 VAL CA C 13 61.108 0.300 . . . . . . A 78 VAL CA . 34802 1 544 . 1 . 1 47 47 VAL CB C 13 34.133 0.300 . . . . . . A 78 VAL CB . 34802 1 545 . 1 . 1 47 47 VAL CG1 C 13 20.858 0.300 . . . . . . A 78 VAL CG1 . 34802 1 546 . 1 . 1 47 47 VAL CG2 C 13 21.424 0.300 . . . . . . A 78 VAL CG2 . 34802 1 547 . 1 . 1 47 47 VAL N N 15 125.083 0.300 . . . . . . A 78 VAL N . 34802 1 548 . 1 . 1 48 48 ALA H H 1 9.038 0.020 . . . . . . A 79 ALA H . 34802 1 549 . 1 . 1 48 48 ALA HA H 1 5.394 0.020 . . . . . . A 79 ALA HA . 34802 1 550 . 1 . 1 48 48 ALA HB1 H 1 1.359 0.020 . . . . . . A 79 ALA HB1 . 34802 1 551 . 1 . 1 48 48 ALA HB2 H 1 1.359 0.020 . . . . . . A 79 ALA HB2 . 34802 1 552 . 1 . 1 48 48 ALA HB3 H 1 1.359 0.020 . . . . . . A 79 ALA HB3 . 34802 1 553 . 1 . 1 48 48 ALA C C 13 175.912 0.300 . . . . . . A 79 ALA C . 34802 1 554 . 1 . 1 48 48 ALA CA C 13 50.391 0.300 . . . . . . A 79 ALA CA . 34802 1 555 . 1 . 1 48 48 ALA CB C 13 22.318 0.300 . . . . . . A 79 ALA CB . 34802 1 556 . 1 . 1 48 48 ALA N N 15 132.130 0.300 . . . . . . A 79 ALA N . 34802 1 557 . 1 . 1 49 49 THR H H 1 8.800 0.020 . . . . . . A 80 THR H . 34802 1 558 . 1 . 1 49 49 THR HA H 1 4.651 0.020 . . . . . . A 80 THR HA . 34802 1 559 . 1 . 1 49 49 THR HB H 1 4.206 0.020 . . . . . . A 80 THR HB . 34802 1 560 . 1 . 1 49 49 THR HG21 H 1 1.156 0.020 . . . . . . A 80 THR HG21 . 34802 1 561 . 1 . 1 49 49 THR HG22 H 1 1.156 0.020 . . . . . . A 80 THR HG22 . 34802 1 562 . 1 . 1 49 49 THR HG23 H 1 1.156 0.020 . . . . . . A 80 THR HG23 . 34802 1 563 . 1 . 1 49 49 THR C C 13 173.882 0.300 . . . . . . A 80 THR C . 34802 1 564 . 1 . 1 49 49 THR CA C 13 60.863 0.300 . . . . . . A 80 THR CA . 34802 1 565 . 1 . 1 49 49 THR CB C 13 70.301 0.300 . . . . . . A 80 THR CB . 34802 1 566 . 1 . 1 49 49 THR CG2 C 13 21.454 0.300 . . . . . . A 80 THR CG2 . 34802 1 567 . 1 . 1 49 49 THR N N 15 115.293 0.300 . . . . . . A 80 THR N . 34802 1 568 . 1 . 1 50 50 LEU H H 1 8.803 0.020 . . . . . . A 81 LEU H . 34802 1 569 . 1 . 1 50 50 LEU HA H 1 5.234 0.020 . . . . . . A 81 LEU HA . 34802 1 570 . 1 . 1 50 50 LEU HB2 H 1 1.362 0.020 . . . . . . A 81 LEU HB2 . 34802 1 571 . 1 . 1 50 50 LEU HB3 H 1 1.707 0.020 . . . . . . A 81 LEU HB3 . 34802 1 572 . 1 . 1 50 50 LEU HG H 1 1.571 0.020 . . . . . . A 81 LEU HG . 34802 1 573 . 1 . 1 50 50 LEU HD11 H 1 0.534 0.020 . . . . . . A 81 LEU HD11 . 34802 1 574 . 1 . 1 50 50 LEU HD12 H 1 0.534 0.020 . . . . . . A 81 LEU HD12 . 34802 1 575 . 1 . 1 50 50 LEU HD13 H 1 0.534 0.020 . . . . . . A 81 LEU HD13 . 34802 1 576 . 1 . 1 50 50 LEU HD21 H 1 0.722 0.020 . . . . . . A 81 LEU HD21 . 34802 1 577 . 1 . 1 50 50 LEU HD22 H 1 0.722 0.020 . . . . . . A 81 LEU HD22 . 34802 1 578 . 1 . 1 50 50 LEU HD23 H 1 0.722 0.020 . . . . . . A 81 LEU HD23 . 34802 1 579 . 1 . 1 50 50 LEU C C 13 177.624 0.300 . . . . . . A 81 LEU C . 34802 1 580 . 1 . 1 50 50 LEU CA C 13 53.439 0.300 . . . . . . A 81 LEU CA . 34802 1 581 . 1 . 1 50 50 LEU CB C 13 44.666 0.300 . . . . . . A 81 LEU CB . 34802 1 582 . 1 . 1 50 50 LEU CG C 13 27.148 0.300 . . . . . . A 81 LEU CG . 34802 1 583 . 1 . 1 50 50 LEU CD1 C 13 23.266 0.300 . . . . . . A 81 LEU CD1 . 34802 1 584 . 1 . 1 50 50 LEU CD2 C 13 25.211 0.300 . . . . . . A 81 LEU CD2 . 34802 1 585 . 1 . 1 50 50 LEU N N 15 125.140 0.300 . . . . . . A 81 LEU N . 34802 1 586 . 1 . 1 51 51 ASN H H 1 8.504 0.020 . . . . . . A 82 ASN H . 34802 1 587 . 1 . 1 51 51 ASN HA H 1 4.869 0.020 . . . . . . A 82 ASN HA . 34802 1 588 . 1 . 1 51 51 ASN HB2 H 1 3.588 0.020 . . . . . . A 82 ASN HB2 . 34802 1 589 . 1 . 1 51 51 ASN HB3 H 1 2.739 0.020 . . . . . . A 82 ASN HB3 . 34802 1 590 . 1 . 1 51 51 ASN HD21 H 1 8.091 0.020 . . . . . . A 82 ASN HD21 . 34802 1 591 . 1 . 1 51 51 ASN HD22 H 1 7.971 0.020 . . . . . . A 82 ASN HD22 . 34802 1 592 . 1 . 1 51 51 ASN C C 13 178.603 0.300 . . . . . . A 82 ASN C . 34802 1 593 . 1 . 1 51 51 ASN CA C 13 50.791 0.300 . . . . . . A 82 ASN CA . 34802 1 594 . 1 . 1 51 51 ASN CB C 13 38.990 0.300 . . . . . . A 82 ASN CB . 34802 1 595 . 1 . 1 51 51 ASN N N 15 117.937 0.300 . . . . . . A 82 ASN N . 34802 1 596 . 1 . 1 51 51 ASN ND2 N 15 113.782 0.300 . . . . . . A 82 ASN ND2 . 34802 1 597 . 1 . 1 52 52 SER HA H 1 4.535 0.020 . . . . . . A 83 SER HA . 34802 1 598 . 1 . 1 52 52 SER HB2 H 1 3.924 0.020 . . . . . . A 83 SER HB2 . 34802 1 599 . 1 . 1 52 52 SER HB3 H 1 4.005 0.020 . . . . . . A 83 SER HB3 . 34802 1 600 . 1 . 1 52 52 SER C C 13 175.297 0.300 . . . . . . A 83 SER C . 34802 1 601 . 1 . 1 52 52 SER CA C 13 60.396 0.300 . . . . . . A 83 SER CA . 34802 1 602 . 1 . 1 52 52 SER CB C 13 62.582 0.300 . . . . . . A 83 SER CB . 34802 1 603 . 1 . 1 53 53 LYS H H 1 7.575 0.020 . . . . . . A 84 LYS H . 34802 1 604 . 1 . 1 53 53 LYS HA H 1 4.301 0.020 . . . . . . A 84 LYS HA . 34802 1 605 . 1 . 1 53 53 LYS HB2 H 1 1.564 0.020 . . . . . . A 84 LYS HB2 . 34802 1 606 . 1 . 1 53 53 LYS HB3 H 1 1.915 0.020 . . . . . . A 84 LYS HB3 . 34802 1 607 . 1 . 1 53 53 LYS HG2 H 1 1.314 0.020 . . . . . . A 84 LYS HG2 . 34802 1 608 . 1 . 1 53 53 LYS HG3 H 1 1.314 0.020 . . . . . . A 84 LYS HG3 . 34802 1 609 . 1 . 1 53 53 LYS HD2 H 1 2.100 0.020 . . . . . . A 84 LYS HD2 . 34802 1 610 . 1 . 1 53 53 LYS HD3 H 1 2.100 0.020 . . . . . . A 84 LYS HD3 . 34802 1 611 . 1 . 1 53 53 LYS HE2 H 1 2.880 0.020 . . . . . . A 84 LYS HE2 . 34802 1 612 . 1 . 1 53 53 LYS HE3 H 1 2.880 0.020 . . . . . . A 84 LYS HE3 . 34802 1 613 . 1 . 1 53 53 LYS C C 13 175.308 0.300 . . . . . . A 84 LYS C . 34802 1 614 . 1 . 1 53 53 LYS CA C 13 55.815 0.300 . . . . . . A 84 LYS CA . 34802 1 615 . 1 . 1 53 53 LYS CB C 13 31.780 0.300 . . . . . . A 84 LYS CB . 34802 1 616 . 1 . 1 53 53 LYS CG C 13 25.005 0.300 . . . . . . A 84 LYS CG . 34802 1 617 . 1 . 1 53 53 LYS CD C 13 29.001 0.300 . . . . . . A 84 LYS CD . 34802 1 618 . 1 . 1 53 53 LYS CE C 13 41.985 0.300 . . . . . . A 84 LYS CE . 34802 1 619 . 1 . 1 53 53 LYS N N 15 121.247 0.300 . . . . . . A 84 LYS N . 34802 1 620 . 1 . 1 54 54 ARG H H 1 8.247 0.020 . . . . . . A 85 ARG H . 34802 1 621 . 1 . 1 54 54 ARG HA H 1 3.589 0.020 . . . . . . A 85 ARG HA . 34802 1 622 . 1 . 1 54 54 ARG HB2 H 1 2.021 0.020 . . . . . . A 85 ARG HB2 . 34802 1 623 . 1 . 1 54 54 ARG HB3 H 1 2.186 0.020 . . . . . . A 85 ARG HB3 . 34802 1 624 . 1 . 1 54 54 ARG HG2 H 1 1.505 0.020 . . . . . . A 85 ARG HG2 . 34802 1 625 . 1 . 1 54 54 ARG HG3 H 1 1.505 0.020 . . . . . . A 85 ARG HG3 . 34802 1 626 . 1 . 1 54 54 ARG HD2 H 1 3.134 0.020 . . . . . . A 85 ARG HD2 . 34802 1 627 . 1 . 1 54 54 ARG HD3 H 1 3.134 0.020 . . . . . . A 85 ARG HD3 . 34802 1 628 . 1 . 1 54 54 ARG C C 13 174.238 0.300 . . . . . . A 85 ARG C . 34802 1 629 . 1 . 1 54 54 ARG CA C 13 57.983 0.300 . . . . . . A 85 ARG CA . 34802 1 630 . 1 . 1 54 54 ARG CB C 13 25.845 0.300 . . . . . . A 85 ARG CB . 34802 1 631 . 1 . 1 54 54 ARG CG C 13 27.438 0.300 . . . . . . A 85 ARG CG . 34802 1 632 . 1 . 1 54 54 ARG CD C 13 43.267 0.300 . . . . . . A 85 ARG CD . 34802 1 633 . 1 . 1 54 54 ARG N N 15 112.033 0.300 . . . . . . A 85 ARG N . 34802 1 634 . 1 . 1 55 55 GLU H H 1 7.628 0.020 . . . . . . A 86 GLU H . 34802 1 635 . 1 . 1 55 55 GLU HA H 1 4.240 0.020 . . . . . . A 86 GLU HA . 34802 1 636 . 1 . 1 55 55 GLU HB2 H 1 1.458 0.020 . . . . . . A 86 GLU HB2 . 34802 1 637 . 1 . 1 55 55 GLU HB3 H 1 1.869 0.020 . . . . . . A 86 GLU HB3 . 34802 1 638 . 1 . 1 55 55 GLU HG2 H 1 1.877 0.020 . . . . . . A 86 GLU HG2 . 34802 1 639 . 1 . 1 55 55 GLU HG3 H 1 2.056 0.020 . . . . . . A 86 GLU HG3 . 34802 1 640 . 1 . 1 55 55 GLU C C 13 176.950 0.300 . . . . . . A 86 GLU C . 34802 1 641 . 1 . 1 55 55 GLU CA C 13 54.051 0.300 . . . . . . A 86 GLU CA . 34802 1 642 . 1 . 1 55 55 GLU CB C 13 29.834 0.300 . . . . . . A 86 GLU CB . 34802 1 643 . 1 . 1 55 55 GLU CG C 13 35.932 0.300 . . . . . . A 86 GLU CG . 34802 1 644 . 1 . 1 55 55 GLU N N 15 116.025 0.300 . . . . . . A 86 GLU N . 34802 1 645 . 1 . 1 56 56 ILE H H 1 8.492 0.020 . . . . . . A 87 ILE H . 34802 1 646 . 1 . 1 56 56 ILE HA H 1 4.040 0.020 . . . . . . A 87 ILE HA . 34802 1 647 . 1 . 1 56 56 ILE HB H 1 1.875 0.020 . . . . . . A 87 ILE HB . 34802 1 648 . 1 . 1 56 56 ILE HG12 H 1 1.282 0.020 . . . . . . A 87 ILE HG12 . 34802 1 649 . 1 . 1 56 56 ILE HG13 H 1 1.326 0.020 . . . . . . A 87 ILE HG13 . 34802 1 650 . 1 . 1 56 56 ILE HG21 H 1 0.642 0.020 . . . . . . A 87 ILE HG21 . 34802 1 651 . 1 . 1 56 56 ILE HG22 H 1 0.642 0.020 . . . . . . A 87 ILE HG22 . 34802 1 652 . 1 . 1 56 56 ILE HG23 H 1 0.642 0.020 . . . . . . A 87 ILE HG23 . 34802 1 653 . 1 . 1 56 56 ILE HD11 H 1 0.676 0.020 . . . . . . A 87 ILE HD11 . 34802 1 654 . 1 . 1 56 56 ILE HD12 H 1 0.676 0.020 . . . . . . A 87 ILE HD12 . 34802 1 655 . 1 . 1 56 56 ILE HD13 H 1 0.676 0.020 . . . . . . A 87 ILE HD13 . 34802 1 656 . 1 . 1 56 56 ILE C C 13 175.254 0.300 . . . . . . A 87 ILE C . 34802 1 657 . 1 . 1 56 56 ILE CA C 13 60.349 0.300 . . . . . . A 87 ILE CA . 34802 1 658 . 1 . 1 56 56 ILE CB C 13 37.094 0.300 . . . . . . A 87 ILE CB . 34802 1 659 . 1 . 1 56 56 ILE CG1 C 13 27.963 0.300 . . . . . . A 87 ILE CG1 . 34802 1 660 . 1 . 1 56 56 ILE CG2 C 13 17.290 0.300 . . . . . . A 87 ILE CG2 . 34802 1 661 . 1 . 1 56 56 ILE CD1 C 13 11.555 0.300 . . . . . . A 87 ILE CD1 . 34802 1 662 . 1 . 1 56 56 ILE N N 15 119.901 0.300 . . . . . . A 87 ILE N . 34802 1 663 . 1 . 1 57 57 GLN H H 1 9.113 0.020 . . . . . . A 88 GLN H . 34802 1 664 . 1 . 1 57 57 GLN HA H 1 4.320 0.020 . . . . . . A 88 GLN HA . 34802 1 665 . 1 . 1 57 57 GLN HB2 H 1 1.768 0.020 . . . . . . A 88 GLN HB2 . 34802 1 666 . 1 . 1 57 57 GLN HB3 H 1 1.926 0.020 . . . . . . A 88 GLN HB3 . 34802 1 667 . 1 . 1 57 57 GLN HG2 H 1 2.224 0.020 . . . . . . A 88 GLN HG2 . 34802 1 668 . 1 . 1 57 57 GLN HG3 H 1 2.335 0.020 . . . . . . A 88 GLN HG3 . 34802 1 669 . 1 . 1 57 57 GLN HE21 H 1 7.475 0.020 . . . . . . A 88 GLN HE21 . 34802 1 670 . 1 . 1 57 57 GLN HE22 H 1 6.996 0.020 . . . . . . A 88 GLN HE22 . 34802 1 671 . 1 . 1 57 57 GLN C C 13 174.278 0.300 . . . . . . A 88 GLN C . 34802 1 672 . 1 . 1 57 57 GLN CA C 13 57.337 0.300 . . . . . . A 88 GLN CA . 34802 1 673 . 1 . 1 57 57 GLN CB C 13 30.835 0.300 . . . . . . A 88 GLN CB . 34802 1 674 . 1 . 1 57 57 GLN CG C 13 34.055 0.300 . . . . . . A 88 GLN CG . 34802 1 675 . 1 . 1 57 57 GLN N N 15 128.152 0.300 . . . . . . A 88 GLN N . 34802 1 676 . 1 . 1 57 57 GLN NE2 N 15 111.405 0.300 . . . . . . A 88 GLN NE2 . 34802 1 677 . 1 . 1 58 58 THR H H 1 7.466 0.020 . . . . . . A 89 THR H . 34802 1 678 . 1 . 1 58 58 THR HA H 1 5.197 0.020 . . . . . . A 89 THR HA . 34802 1 679 . 1 . 1 58 58 THR HB H 1 3.882 0.020 . . . . . . A 89 THR HB . 34802 1 680 . 1 . 1 58 58 THR HG21 H 1 1.025 0.020 . . . . . . A 89 THR HG21 . 34802 1 681 . 1 . 1 58 58 THR HG22 H 1 1.025 0.020 . . . . . . A 89 THR HG22 . 34802 1 682 . 1 . 1 58 58 THR HG23 H 1 1.025 0.020 . . . . . . A 89 THR HG23 . 34802 1 683 . 1 . 1 58 58 THR C C 13 172.758 0.300 . . . . . . A 89 THR C . 34802 1 684 . 1 . 1 58 58 THR CA C 13 59.989 0.300 . . . . . . A 89 THR CA . 34802 1 685 . 1 . 1 58 58 THR CB C 13 71.672 0.300 . . . . . . A 89 THR CB . 34802 1 686 . 1 . 1 58 58 THR CG2 C 13 21.729 0.300 . . . . . . A 89 THR CG2 . 34802 1 687 . 1 . 1 58 58 THR N N 15 108.871 0.300 . . . . . . A 89 THR N . 34802 1 688 . 1 . 1 59 59 ILE H H 1 8.830 0.020 . . . . . . A 90 ILE H . 34802 1 689 . 1 . 1 59 59 ILE HA H 1 4.740 0.020 . . . . . . A 90 ILE HA . 34802 1 690 . 1 . 1 59 59 ILE HB H 1 1.896 0.020 . . . . . . A 90 ILE HB . 34802 1 691 . 1 . 1 59 59 ILE HG12 H 1 1.020 0.020 . . . . . . A 90 ILE HG12 . 34802 1 692 . 1 . 1 59 59 ILE HG13 H 1 1.479 0.020 . . . . . . A 90 ILE HG13 . 34802 1 693 . 1 . 1 59 59 ILE HG21 H 1 0.867 0.020 . . . . . . A 90 ILE HG21 . 34802 1 694 . 1 . 1 59 59 ILE HG22 H 1 0.867 0.020 . . . . . . A 90 ILE HG22 . 34802 1 695 . 1 . 1 59 59 ILE HG23 H 1 0.867 0.020 . . . . . . A 90 ILE HG23 . 34802 1 696 . 1 . 1 59 59 ILE HD11 H 1 0.798 0.020 . . . . . . A 90 ILE HD11 . 34802 1 697 . 1 . 1 59 59 ILE HD12 H 1 0.798 0.020 . . . . . . A 90 ILE HD12 . 34802 1 698 . 1 . 1 59 59 ILE HD13 H 1 0.798 0.020 . . . . . . A 90 ILE HD13 . 34802 1 699 . 1 . 1 59 59 ILE C C 13 174.094 0.300 . . . . . . A 90 ILE C . 34802 1 700 . 1 . 1 59 59 ILE CA C 13 59.321 0.300 . . . . . . A 90 ILE CA . 34802 1 701 . 1 . 1 59 59 ILE CB C 13 41.773 0.300 . . . . . . A 90 ILE CB . 34802 1 702 . 1 . 1 59 59 ILE CG1 C 13 27.916 0.300 . . . . . . A 90 ILE CG1 . 34802 1 703 . 1 . 1 59 59 ILE CG2 C 13 18.057 0.300 . . . . . . A 90 ILE CG2 . 34802 1 704 . 1 . 1 59 59 ILE CD1 C 13 13.856 0.300 . . . . . . A 90 ILE CD1 . 34802 1 705 . 1 . 1 59 59 ILE N N 15 122.663 0.300 . . . . . . A 90 ILE N . 34802 1 706 . 1 . 1 60 60 THR H H 1 8.779 0.020 . . . . . . A 91 THR H . 34802 1 707 . 1 . 1 60 60 THR HA H 1 4.957 0.020 . . . . . . A 91 THR HA . 34802 1 708 . 1 . 1 60 60 THR HB H 1 4.018 0.020 . . . . . . A 91 THR HB . 34802 1 709 . 1 . 1 60 60 THR HG21 H 1 1.102 0.020 . . . . . . A 91 THR HG21 . 34802 1 710 . 1 . 1 60 60 THR HG22 H 1 1.102 0.020 . . . . . . A 91 THR HG22 . 34802 1 711 . 1 . 1 60 60 THR HG23 H 1 1.102 0.020 . . . . . . A 91 THR HG23 . 34802 1 712 . 1 . 1 60 60 THR C C 13 173.084 0.300 . . . . . . A 91 THR C . 34802 1 713 . 1 . 1 60 60 THR CA C 13 62.653 0.300 . . . . . . A 91 THR CA . 34802 1 714 . 1 . 1 60 60 THR CB C 13 69.405 0.300 . . . . . . A 91 THR CB . 34802 1 715 . 1 . 1 60 60 THR CG2 C 13 20.917 0.300 . . . . . . A 91 THR CG2 . 34802 1 716 . 1 . 1 60 60 THR N N 15 122.488 0.300 . . . . . . A 91 THR N . 34802 1 717 . 1 . 1 61 61 ALA H H 1 10.314 0.020 . . . . . . A 92 ALA H . 34802 1 718 . 1 . 1 61 61 ALA HA H 1 5.395 0.020 . . . . . . A 92 ALA HA . 34802 1 719 . 1 . 1 61 61 ALA HB1 H 1 1.323 0.020 . . . . . . A 92 ALA HB1 . 34802 1 720 . 1 . 1 61 61 ALA HB2 H 1 1.323 0.020 . . . . . . A 92 ALA HB2 . 34802 1 721 . 1 . 1 61 61 ALA HB3 H 1 1.323 0.020 . . . . . . A 92 ALA HB3 . 34802 1 722 . 1 . 1 61 61 ALA C C 13 175.260 0.300 . . . . . . A 92 ALA C . 34802 1 723 . 1 . 1 61 61 ALA CA C 13 50.075 0.300 . . . . . . A 92 ALA CA . 34802 1 724 . 1 . 1 61 61 ALA CB C 13 22.577 0.300 . . . . . . A 92 ALA CB . 34802 1 725 . 1 . 1 61 61 ALA N N 15 134.233 0.300 . . . . . . A 92 ALA N . 34802 1 726 . 1 . 1 62 62 LYS H H 1 8.698 0.020 . . . . . . A 93 LYS H . 34802 1 727 . 1 . 1 62 62 LYS HA H 1 5.552 0.020 . . . . . . A 93 LYS HA . 34802 1 728 . 1 . 1 62 62 LYS HB2 H 1 1.729 0.020 . . . . . . A 93 LYS HB2 . 34802 1 729 . 1 . 1 62 62 LYS HB3 H 1 1.895 0.020 . . . . . . A 93 LYS HB3 . 34802 1 730 . 1 . 1 62 62 LYS HG2 H 1 1.456 0.020 . . . . . . A 93 LYS HG2 . 34802 1 731 . 1 . 1 62 62 LYS HG3 H 1 1.456 0.020 . . . . . . A 93 LYS HG3 . 34802 1 732 . 1 . 1 62 62 LYS HD2 H 1 1.682 0.020 . . . . . . A 93 LYS HD2 . 34802 1 733 . 1 . 1 62 62 LYS HD3 H 1 1.682 0.020 . . . . . . A 93 LYS HD3 . 34802 1 734 . 1 . 1 62 62 LYS HE2 H 1 2.962 0.020 . . . . . . A 93 LYS HE2 . 34802 1 735 . 1 . 1 62 62 LYS HE3 H 1 2.962 0.020 . . . . . . A 93 LYS HE3 . 34802 1 736 . 1 . 1 62 62 LYS C C 13 176.359 0.300 . . . . . . A 93 LYS C . 34802 1 737 . 1 . 1 62 62 LYS CA C 13 54.440 0.300 . . . . . . A 93 LYS CA . 34802 1 738 . 1 . 1 62 62 LYS CB C 13 35.920 0.300 . . . . . . A 93 LYS CB . 34802 1 739 . 1 . 1 62 62 LYS CG C 13 25.074 0.300 . . . . . . A 93 LYS CG . 34802 1 740 . 1 . 1 62 62 LYS CD C 13 29.122 0.300 . . . . . . A 93 LYS CD . 34802 1 741 . 1 . 1 62 62 LYS CE C 13 42.258 0.300 . . . . . . A 93 LYS CE . 34802 1 742 . 1 . 1 62 62 LYS N N 15 120.259 0.300 . . . . . . A 93 LYS N . 34802 1 743 . 1 . 1 63 63 GLY H H 1 8.607 0.020 . . . . . . A 94 GLY H . 34802 1 744 . 1 . 1 63 63 GLY HA2 H 1 3.741 0.020 . . . . . . A 94 GLY HA2 . 34802 1 745 . 1 . 1 63 63 GLY HA3 H 1 4.458 0.020 . . . . . . A 94 GLY HA3 . 34802 1 746 . 1 . 1 63 63 GLY C C 13 171.213 0.300 . . . . . . A 94 GLY C . 34802 1 747 . 1 . 1 63 63 GLY CA C 13 45.129 0.300 . . . . . . A 94 GLY CA . 34802 1 748 . 1 . 1 63 63 GLY N N 15 110.145 0.300 . . . . . . A 94 GLY N . 34802 1 749 . 1 . 1 64 64 ARG H H 1 8.687 0.020 . . . . . . A 95 ARG H . 34802 1 750 . 1 . 1 64 64 ARG HA H 1 4.937 0.020 . . . . . . A 95 ARG HA . 34802 1 751 . 1 . 1 64 64 ARG HB2 H 1 1.971 0.020 . . . . . . A 95 ARG HB2 . 34802 1 752 . 1 . 1 64 64 ARG HB3 H 1 1.971 0.020 . . . . . . A 95 ARG HB3 . 34802 1 753 . 1 . 1 64 64 ARG HG2 H 1 1.519 0.020 . . . . . . A 95 ARG HG2 . 34802 1 754 . 1 . 1 64 64 ARG HG3 H 1 1.519 0.020 . . . . . . A 95 ARG HG3 . 34802 1 755 . 1 . 1 64 64 ARG HD2 H 1 3.210 0.020 . . . . . . A 95 ARG HD2 . 34802 1 756 . 1 . 1 64 64 ARG HD3 H 1 3.210 0.020 . . . . . . A 95 ARG HD3 . 34802 1 757 . 1 . 1 64 64 ARG C C 13 173.519 0.300 . . . . . . A 95 ARG C . 34802 1 758 . 1 . 1 64 64 ARG CA C 13 52.957 0.300 . . . . . . A 95 ARG CA . 34802 1 759 . 1 . 1 64 64 ARG CB C 13 30.423 0.300 . . . . . . A 95 ARG CB . 34802 1 760 . 1 . 1 64 64 ARG CG C 13 26.799 0.300 . . . . . . A 95 ARG CG . 34802 1 761 . 1 . 1 64 64 ARG CD C 13 43.491 0.300 . . . . . . A 95 ARG CD . 34802 1 762 . 1 . 1 64 64 ARG N N 15 118.877 0.300 . . . . . . A 95 ARG N . 34802 1 763 . 1 . 1 65 65 PRO HA H 1 4.419 0.020 . . . . . . A 96 PRO HA . 34802 1 764 . 1 . 1 65 65 PRO HB2 H 1 2.081 0.020 . . . . . . A 96 PRO HB2 . 34802 1 765 . 1 . 1 65 65 PRO HB3 H 1 2.272 0.020 . . . . . . A 96 PRO HB3 . 34802 1 766 . 1 . 1 65 65 PRO HG2 H 1 1.408 0.020 . . . . . . A 96 PRO HG2 . 34802 1 767 . 1 . 1 65 65 PRO HG3 H 1 1.895 0.020 . . . . . . A 96 PRO HG3 . 34802 1 768 . 1 . 1 65 65 PRO HD2 H 1 3.457 0.020 . . . . . . A 96 PRO HD2 . 34802 1 769 . 1 . 1 65 65 PRO HD3 H 1 3.457 0.020 . . . . . . A 96 PRO HD3 . 34802 1 770 . 1 . 1 65 65 PRO C C 13 178.819 0.300 . . . . . . A 96 PRO C . 34802 1 771 . 1 . 1 65 65 PRO CA C 13 62.784 0.300 . . . . . . A 96 PRO CA . 34802 1 772 . 1 . 1 65 65 PRO CB C 13 32.728 0.300 . . . . . . A 96 PRO CB . 34802 1 773 . 1 . 1 65 65 PRO CG C 13 23.122 0.300 . . . . . . A 96 PRO CG . 34802 1 774 . 1 . 1 65 65 PRO CD C 13 50.149 0.300 . . . . . . A 96 PRO CD . 34802 1 775 . 1 . 1 66 66 SER H H 1 8.244 0.020 . . . . . . A 97 SER H . 34802 1 776 . 1 . 1 66 66 SER HA H 1 4.707 0.020 . . . . . . A 97 SER HA . 34802 1 777 . 1 . 1 66 66 SER HB2 H 1 3.642 0.020 . . . . . . A 97 SER HB2 . 34802 1 778 . 1 . 1 66 66 SER HB3 H 1 3.718 0.020 . . . . . . A 97 SER HB3 . 34802 1 779 . 1 . 1 66 66 SER C C 13 173.774 0.300 . . . . . . A 97 SER C . 34802 1 780 . 1 . 1 66 66 SER CA C 13 59.364 0.300 . . . . . . A 97 SER CA . 34802 1 781 . 1 . 1 66 66 SER CB C 13 63.743 0.300 . . . . . . A 97 SER CB . 34802 1 782 . 1 . 1 66 66 SER N N 15 113.066 0.300 . . . . . . A 97 SER N . 34802 1 783 . 1 . 1 67 67 LYS H H 1 8.241 0.020 . . . . . . A 98 LYS H . 34802 1 784 . 1 . 1 67 67 LYS HA H 1 5.425 0.020 . . . . . . A 98 LYS HA . 34802 1 785 . 1 . 1 67 67 LYS HB2 H 1 1.644 0.020 . . . . . . A 98 LYS HB2 . 34802 1 786 . 1 . 1 67 67 LYS HB3 H 1 1.927 0.020 . . . . . . A 98 LYS HB3 . 34802 1 787 . 1 . 1 67 67 LYS HG2 H 1 1.354 0.020 . . . . . . A 98 LYS HG2 . 34802 1 788 . 1 . 1 67 67 LYS HG3 H 1 1.354 0.020 . . . . . . A 98 LYS HG3 . 34802 1 789 . 1 . 1 67 67 LYS HD2 H 1 1.561 0.020 . . . . . . A 98 LYS HD2 . 34802 1 790 . 1 . 1 67 67 LYS HD3 H 1 1.561 0.020 . . . . . . A 98 LYS HD3 . 34802 1 791 . 1 . 1 67 67 LYS HE2 H 1 2.804 0.020 . . . . . . A 98 LYS HE2 . 34802 1 792 . 1 . 1 67 67 LYS HE3 H 1 2.816 0.020 . . . . . . A 98 LYS HE3 . 34802 1 793 . 1 . 1 67 67 LYS C C 13 174.767 0.300 . . . . . . A 98 LYS C . 34802 1 794 . 1 . 1 67 67 LYS CA C 13 55.196 0.300 . . . . . . A 98 LYS CA . 34802 1 795 . 1 . 1 67 67 LYS CB C 13 37.371 0.300 . . . . . . A 98 LYS CB . 34802 1 796 . 1 . 1 67 67 LYS CG C 13 25.299 0.300 . . . . . . A 98 LYS CG . 34802 1 797 . 1 . 1 67 67 LYS CD C 13 29.678 0.300 . . . . . . A 98 LYS CD . 34802 1 798 . 1 . 1 67 67 LYS CE C 13 42.226 0.300 . . . . . . A 98 LYS CE . 34802 1 799 . 1 . 1 67 67 LYS N N 15 120.746 0.300 . . . . . . A 98 LYS N . 34802 1 800 . 1 . 1 68 68 PHE H H 1 8.958 0.020 . . . . . . A 99 PHE H . 34802 1 801 . 1 . 1 68 68 PHE HA H 1 5.926 0.020 . . . . . . A 99 PHE HA . 34802 1 802 . 1 . 1 68 68 PHE HB2 H 1 2.500 0.020 . . . . . . A 99 PHE HB2 . 34802 1 803 . 1 . 1 68 68 PHE HB3 H 1 3.209 0.020 . . . . . . A 99 PHE HB3 . 34802 1 804 . 1 . 1 68 68 PHE HD1 H 1 6.622 0.020 . . . . . . A 99 PHE HD1 . 34802 1 805 . 1 . 1 68 68 PHE HD2 H 1 6.622 0.020 . . . . . . A 99 PHE HD2 . 34802 1 806 . 1 . 1 68 68 PHE HE1 H 1 6.500 0.020 . . . . . . A 99 PHE HE1 . 34802 1 807 . 1 . 1 68 68 PHE HE2 H 1 6.500 0.020 . . . . . . A 99 PHE HE2 . 34802 1 808 . 1 . 1 68 68 PHE HZ H 1 6.141 0.020 . . . . . . A 99 PHE HZ . 34802 1 809 . 1 . 1 68 68 PHE C C 13 173.185 0.300 . . . . . . A 99 PHE C . 34802 1 810 . 1 . 1 68 68 PHE CA C 13 55.145 0.300 . . . . . . A 99 PHE CA . 34802 1 811 . 1 . 1 68 68 PHE CB C 13 43.967 0.300 . . . . . . A 99 PHE CB . 34802 1 812 . 1 . 1 68 68 PHE CZ C 13 128.812 0.300 . . . . . . A 99 PHE CZ . 34802 1 813 . 1 . 1 68 68 PHE N N 15 119.387 0.300 . . . . . . A 99 PHE N . 34802 1 814 . 1 . 1 69 69 GLN H H 1 8.826 0.020 . . . . . . A 100 GLN H . 34802 1 815 . 1 . 1 69 69 GLN HA H 1 4.980 0.020 . . . . . . A 100 GLN HA . 34802 1 816 . 1 . 1 69 69 GLN HB2 H 1 1.903 0.020 . . . . . . A 100 GLN HB2 . 34802 1 817 . 1 . 1 69 69 GLN HB3 H 1 1.999 0.020 . . . . . . A 100 GLN HB3 . 34802 1 818 . 1 . 1 69 69 GLN HG2 H 1 2.140 0.020 . . . . . . A 100 GLN HG2 . 34802 1 819 . 1 . 1 69 69 GLN HG3 H 1 2.242 0.020 . . . . . . A 100 GLN HG3 . 34802 1 820 . 1 . 1 69 69 GLN HE21 H 1 7.387 0.020 . . . . . . A 100 GLN HE21 . 34802 1 821 . 1 . 1 69 69 GLN HE22 H 1 6.843 0.020 . . . . . . A 100 GLN HE22 . 34802 1 822 . 1 . 1 69 69 GLN C C 13 173.784 0.300 . . . . . . A 100 GLN C . 34802 1 823 . 1 . 1 69 69 GLN CA C 13 54.151 0.300 . . . . . . A 100 GLN CA . 34802 1 824 . 1 . 1 69 69 GLN CB C 13 33.399 0.300 . . . . . . A 100 GLN CB . 34802 1 825 . 1 . 1 69 69 GLN CG C 13 33.756 0.300 . . . . . . A 100 GLN CG . 34802 1 826 . 1 . 1 69 69 GLN N N 15 119.168 0.300 . . . . . . A 100 GLN N . 34802 1 827 . 1 . 1 69 69 GLN NE2 N 15 110.990 0.300 . . . . . . A 100 GLN NE2 . 34802 1 828 . 1 . 1 70 70 GLN H H 1 8.863 0.020 . . . . . . A 101 GLN H . 34802 1 829 . 1 . 1 70 70 GLN HA H 1 4.691 0.020 . . . . . . A 101 GLN HA . 34802 1 830 . 1 . 1 70 70 GLN HB2 H 1 1.948 0.020 . . . . . . A 101 GLN HB2 . 34802 1 831 . 1 . 1 70 70 GLN HB3 H 1 1.948 0.020 . . . . . . A 101 GLN HB3 . 34802 1 832 . 1 . 1 70 70 GLN HG2 H 1 2.166 0.020 . . . . . . A 101 GLN HG2 . 34802 1 833 . 1 . 1 70 70 GLN HG3 H 1 2.166 0.020 . . . . . . A 101 GLN HG3 . 34802 1 834 . 1 . 1 70 70 GLN HE21 H 1 7.468 0.020 . . . . . . A 101 GLN HE21 . 34802 1 835 . 1 . 1 70 70 GLN HE22 H 1 6.911 0.020 . . . . . . A 101 GLN HE22 . 34802 1 836 . 1 . 1 70 70 GLN C C 13 173.838 0.300 . . . . . . A 101 GLN C . 34802 1 837 . 1 . 1 70 70 GLN CA C 13 55.307 0.300 . . . . . . A 101 GLN CA . 34802 1 838 . 1 . 1 70 70 GLN CB C 13 31.436 0.300 . . . . . . A 101 GLN CB . 34802 1 839 . 1 . 1 70 70 GLN CG C 13 33.391 0.300 . . . . . . A 101 GLN CG . 34802 1 840 . 1 . 1 70 70 GLN N N 15 119.413 0.300 . . . . . . A 101 GLN N . 34802 1 841 . 1 . 1 70 70 GLN NE2 N 15 109.944 0.300 . . . . . . A 101 GLN NE2 . 34802 1 842 . 1 . 1 71 71 GLN H H 1 8.373 0.020 . . . . . . A 102 GLN H . 34802 1 843 . 1 . 1 71 71 GLN HA H 1 4.505 0.020 . . . . . . A 102 GLN HA . 34802 1 844 . 1 . 1 71 71 GLN HB2 H 1 1.958 0.020 . . . . . . A 102 GLN HB2 . 34802 1 845 . 1 . 1 71 71 GLN HB3 H 1 2.170 0.020 . . . . . . A 102 GLN HB3 . 34802 1 846 . 1 . 1 71 71 GLN HG2 H 1 2.291 0.020 . . . . . . A 102 GLN HG2 . 34802 1 847 . 1 . 1 71 71 GLN HG3 H 1 2.340 0.020 . . . . . . A 102 GLN HG3 . 34802 1 848 . 1 . 1 71 71 GLN HE21 H 1 7.413 0.020 . . . . . . A 102 GLN HE21 . 34802 1 849 . 1 . 1 71 71 GLN HE22 H 1 6.758 0.020 . . . . . . A 102 GLN HE22 . 34802 1 850 . 1 . 1 71 71 GLN C C 13 175.098 0.300 . . . . . . A 102 GLN C . 34802 1 851 . 1 . 1 71 71 GLN CA C 13 56.201 0.300 . . . . . . A 102 GLN CA . 34802 1 852 . 1 . 1 71 71 GLN CB C 13 28.836 0.300 . . . . . . A 102 GLN CB . 34802 1 853 . 1 . 1 71 71 GLN CG C 13 33.770 0.300 . . . . . . A 102 GLN CG . 34802 1 854 . 1 . 1 71 71 GLN N N 15 126.588 0.300 . . . . . . A 102 GLN N . 34802 1 855 . 1 . 1 71 71 GLN NE2 N 15 110.700 0.300 . . . . . . A 102 GLN NE2 . 34802 1 856 . 1 . 1 72 72 ILE H H 1 8.976 0.020 . . . . . . A 103 ILE H . 34802 1 857 . 1 . 1 72 72 ILE HA H 1 3.958 0.020 . . . . . . A 103 ILE HA . 34802 1 858 . 1 . 1 72 72 ILE HB H 1 1.772 0.020 . . . . . . A 103 ILE HB . 34802 1 859 . 1 . 1 72 72 ILE HG12 H 1 1.471 0.020 . . . . . . A 103 ILE HG12 . 34802 1 860 . 1 . 1 72 72 ILE HG13 H 1 1.597 0.020 . . . . . . A 103 ILE HG13 . 34802 1 861 . 1 . 1 72 72 ILE HG21 H 1 0.906 0.020 . . . . . . A 103 ILE HG21 . 34802 1 862 . 1 . 1 72 72 ILE HG22 H 1 0.906 0.020 . . . . . . A 103 ILE HG22 . 34802 1 863 . 1 . 1 72 72 ILE HG23 H 1 0.906 0.020 . . . . . . A 103 ILE HG23 . 34802 1 864 . 1 . 1 72 72 ILE HD11 H 1 0.831 0.020 . . . . . . A 103 ILE HD11 . 34802 1 865 . 1 . 1 72 72 ILE HD12 H 1 0.831 0.020 . . . . . . A 103 ILE HD12 . 34802 1 866 . 1 . 1 72 72 ILE HD13 H 1 0.831 0.020 . . . . . . A 103 ILE HD13 . 34802 1 867 . 1 . 1 72 72 ILE C C 13 175.918 0.300 . . . . . . A 103 ILE C . 34802 1 868 . 1 . 1 72 72 ILE CA C 13 63.460 0.300 . . . . . . A 103 ILE CA . 34802 1 869 . 1 . 1 72 72 ILE CB C 13 38.613 0.300 . . . . . . A 103 ILE CB . 34802 1 870 . 1 . 1 72 72 ILE CG1 C 13 28.004 0.300 . . . . . . A 103 ILE CG1 . 34802 1 871 . 1 . 1 72 72 ILE CG2 C 13 17.891 0.300 . . . . . . A 103 ILE CG2 . 34802 1 872 . 1 . 1 72 72 ILE CD1 C 13 13.473 0.300 . . . . . . A 103 ILE CD1 . 34802 1 873 . 1 . 1 72 72 ILE N N 15 126.708 0.300 . . . . . . A 103 ILE N . 34802 1 874 . 1 . 1 73 73 SER H H 1 7.647 0.020 . . . . . . A 104 SER H . 34802 1 875 . 1 . 1 73 73 SER HA H 1 4.539 0.020 . . . . . . A 104 SER HA . 34802 1 876 . 1 . 1 73 73 SER HB2 H 1 4.072 0.020 . . . . . . A 104 SER HB2 . 34802 1 877 . 1 . 1 73 73 SER HB3 H 1 4.011 0.020 . . . . . . A 104 SER HB3 . 34802 1 878 . 1 . 1 73 73 SER C C 13 174.627 0.300 . . . . . . A 104 SER C . 34802 1 879 . 1 . 1 73 73 SER CA C 13 56.839 0.300 . . . . . . A 104 SER CA . 34802 1 880 . 1 . 1 73 73 SER CB C 13 64.585 0.300 . . . . . . A 104 SER CB . 34802 1 881 . 1 . 1 73 73 SER N N 15 110.111 0.300 . . . . . . A 104 SER N . 34802 1 882 . 1 . 1 74 74 ALA HA H 1 4.085 0.020 . . . . . . A 105 ALA HA . 34802 1 883 . 1 . 1 74 74 ALA HB1 H 1 1.409 0.020 . . . . . . A 105 ALA HB1 . 34802 1 884 . 1 . 1 74 74 ALA HB2 H 1 1.409 0.020 . . . . . . A 105 ALA HB2 . 34802 1 885 . 1 . 1 74 74 ALA HB3 H 1 1.409 0.020 . . . . . . A 105 ALA HB3 . 34802 1 886 . 1 . 1 74 74 ALA C C 13 178.387 0.300 . . . . . . A 105 ALA C . 34802 1 887 . 1 . 1 74 74 ALA CA C 13 54.807 0.300 . . . . . . A 105 ALA CA . 34802 1 888 . 1 . 1 74 74 ALA CB C 13 18.178 0.300 . . . . . . A 105 ALA CB . 34802 1 889 . 1 . 1 75 75 ASP H H 1 8.270 0.020 . . . . . . A 106 ASP H . 34802 1 890 . 1 . 1 75 75 ASP HA H 1 4.549 0.020 . . . . . . A 106 ASP HA . 34802 1 891 . 1 . 1 75 75 ASP HB2 H 1 2.616 0.020 . . . . . . A 106 ASP HB2 . 34802 1 892 . 1 . 1 75 75 ASP HB3 H 1 2.648 0.020 . . . . . . A 106 ASP HB3 . 34802 1 893 . 1 . 1 75 75 ASP C C 13 176.420 0.300 . . . . . . A 106 ASP C . 34802 1 894 . 1 . 1 75 75 ASP CA C 13 54.494 0.300 . . . . . . A 106 ASP CA . 34802 1 895 . 1 . 1 75 75 ASP CB C 13 40.787 0.300 . . . . . . A 106 ASP CB . 34802 1 896 . 1 . 1 75 75 ASP N N 15 113.485 0.300 . . . . . . A 106 ASP N . 34802 1 897 . 1 . 1 76 76 LYS H H 1 7.552 0.020 . . . . . . A 107 LYS H . 34802 1 898 . 1 . 1 76 76 LYS HA H 1 4.363 0.020 . . . . . . A 107 LYS HA . 34802 1 899 . 1 . 1 76 76 LYS HB2 H 1 1.723 0.020 . . . . . . A 107 LYS HB2 . 34802 1 900 . 1 . 1 76 76 LYS HB3 H 1 1.864 0.020 . . . . . . A 107 LYS HB3 . 34802 1 901 . 1 . 1 76 76 LYS HG2 H 1 1.365 0.020 . . . . . . A 107 LYS HG2 . 34802 1 902 . 1 . 1 76 76 LYS HG3 H 1 1.365 0.020 . . . . . . A 107 LYS HG3 . 34802 1 903 . 1 . 1 76 76 LYS HD2 H 1 1.446 0.020 . . . . . . A 107 LYS HD2 . 34802 1 904 . 1 . 1 76 76 LYS HD3 H 1 1.446 0.020 . . . . . . A 107 LYS HD3 . 34802 1 905 . 1 . 1 76 76 LYS HE2 H 1 3.003 0.020 . . . . . . A 107 LYS HE2 . 34802 1 906 . 1 . 1 76 76 LYS HE3 H 1 3.003 0.020 . . . . . . A 107 LYS HE3 . 34802 1 907 . 1 . 1 76 76 LYS C C 13 176.485 0.300 . . . . . . A 107 LYS C . 34802 1 908 . 1 . 1 76 76 LYS CA C 13 56.006 0.300 . . . . . . A 107 LYS CA . 34802 1 909 . 1 . 1 76 76 LYS CB C 13 33.835 0.300 . . . . . . A 107 LYS CB . 34802 1 910 . 1 . 1 76 76 LYS CG C 13 25.272 0.300 . . . . . . A 107 LYS CG . 34802 1 911 . 1 . 1 76 76 LYS CD C 13 28.207 0.300 . . . . . . A 107 LYS CD . 34802 1 912 . 1 . 1 76 76 LYS CE C 13 43.429 0.300 . . . . . . A 107 LYS CE . 34802 1 913 . 1 . 1 76 76 LYS N N 15 117.602 0.300 . . . . . . A 107 LYS N . 34802 1 914 . 1 . 1 77 77 GLY H H 1 8.205 0.020 . . . . . . A 108 GLY H . 34802 1 915 . 1 . 1 77 77 GLY HA2 H 1 3.832 0.020 . . . . . . A 108 GLY HA2 . 34802 1 916 . 1 . 1 77 77 GLY HA3 H 1 4.020 0.020 . . . . . . A 108 GLY HA3 . 34802 1 917 . 1 . 1 77 77 GLY C C 13 173.082 0.300 . . . . . . A 108 GLY C . 34802 1 918 . 1 . 1 77 77 GLY CA C 13 45.370 0.300 . . . . . . A 108 GLY CA . 34802 1 919 . 1 . 1 77 77 GLY N N 15 108.157 0.300 . . . . . . A 108 GLY N . 34802 1 920 . 1 . 1 78 78 ILE H H 1 8.406 0.020 . . . . . . A 109 ILE H . 34802 1 921 . 1 . 1 78 78 ILE HA H 1 4.533 0.020 . . . . . . A 109 ILE HA . 34802 1 922 . 1 . 1 78 78 ILE HB H 1 1.740 0.020 . . . . . . A 109 ILE HB . 34802 1 923 . 1 . 1 78 78 ILE HG12 H 1 1.013 0.020 . . . . . . A 109 ILE HG12 . 34802 1 924 . 1 . 1 78 78 ILE HG13 H 1 1.028 0.020 . . . . . . A 109 ILE HG13 . 34802 1 925 . 1 . 1 78 78 ILE HG21 H 1 0.761 0.020 . . . . . . A 109 ILE HG21 . 34802 1 926 . 1 . 1 78 78 ILE HG22 H 1 0.761 0.020 . . . . . . A 109 ILE HG22 . 34802 1 927 . 1 . 1 78 78 ILE HG23 H 1 0.761 0.020 . . . . . . A 109 ILE HG23 . 34802 1 928 . 1 . 1 78 78 ILE HD11 H 1 0.753 0.020 . . . . . . A 109 ILE HD11 . 34802 1 929 . 1 . 1 78 78 ILE HD12 H 1 0.753 0.020 . . . . . . A 109 ILE HD12 . 34802 1 930 . 1 . 1 78 78 ILE HD13 H 1 0.753 0.020 . . . . . . A 109 ILE HD13 . 34802 1 931 . 1 . 1 78 78 ILE C C 13 176.237 0.300 . . . . . . A 109 ILE C . 34802 1 932 . 1 . 1 78 78 ILE CA C 13 60.710 0.300 . . . . . . A 109 ILE CA . 34802 1 933 . 1 . 1 78 78 ILE CB C 13 40.453 0.300 . . . . . . A 109 ILE CB . 34802 1 934 . 1 . 1 78 78 ILE CG1 C 13 28.175 0.300 . . . . . . A 109 ILE CG1 . 34802 1 935 . 1 . 1 78 78 ILE CG2 C 13 17.910 0.300 . . . . . . A 109 ILE CG2 . 34802 1 936 . 1 . 1 78 78 ILE CD1 C 13 13.135 0.300 . . . . . . A 109 ILE CD1 . 34802 1 937 . 1 . 1 78 78 ILE N N 15 120.708 0.300 . . . . . . A 109 ILE N . 34802 1 938 . 1 . 1 79 79 ALA H H 1 9.043 0.020 . . . . . . A 110 ALA H . 34802 1 939 . 1 . 1 79 79 ALA HA H 1 5.145 0.020 . . . . . . A 110 ALA HA . 34802 1 940 . 1 . 1 79 79 ALA HB1 H 1 1.363 0.020 . . . . . . A 110 ALA HB1 . 34802 1 941 . 1 . 1 79 79 ALA HB2 H 1 1.363 0.020 . . . . . . A 110 ALA HB2 . 34802 1 942 . 1 . 1 79 79 ALA HB3 H 1 1.363 0.020 . . . . . . A 110 ALA HB3 . 34802 1 943 . 1 . 1 79 79 ALA C C 13 176.248 0.300 . . . . . . A 110 ALA C . 34802 1 944 . 1 . 1 79 79 ALA CA C 13 50.605 0.300 . . . . . . A 110 ALA CA . 34802 1 945 . 1 . 1 79 79 ALA CB C 13 20.734 0.300 . . . . . . A 110 ALA CB . 34802 1 946 . 1 . 1 79 79 ALA N N 15 130.049 0.300 . . . . . . A 110 ALA N . 34802 1 947 . 1 . 1 80 80 ARG H H 1 8.724 0.020 . . . . . . A 111 ARG H . 34802 1 948 . 1 . 1 80 80 ARG HA H 1 4.552 0.020 . . . . . . A 111 ARG HA . 34802 1 949 . 1 . 1 80 80 ARG HB2 H 1 1.551 0.020 . . . . . . A 111 ARG HB2 . 34802 1 950 . 1 . 1 80 80 ARG HB3 H 1 1.707 0.020 . . . . . . A 111 ARG HB3 . 34802 1 951 . 1 . 1 80 80 ARG HG2 H 1 0.783 0.020 . . . . . . A 111 ARG HG2 . 34802 1 952 . 1 . 1 80 80 ARG HG3 H 1 0.892 0.020 . . . . . . A 111 ARG HG3 . 34802 1 953 . 1 . 1 80 80 ARG HD2 H 1 2.977 0.020 . . . . . . A 111 ARG HD2 . 34802 1 954 . 1 . 1 80 80 ARG HD3 H 1 2.977 0.020 . . . . . . A 111 ARG HD3 . 34802 1 955 . 1 . 1 80 80 ARG C C 13 173.784 0.300 . . . . . . A 111 ARG C . 34802 1 956 . 1 . 1 80 80 ARG CA C 13 54.170 0.300 . . . . . . A 111 ARG CA . 34802 1 957 . 1 . 1 80 80 ARG CB C 13 33.914 0.300 . . . . . . A 111 ARG CB . 34802 1 958 . 1 . 1 80 80 ARG CG C 13 28.157 0.300 . . . . . . A 111 ARG CG . 34802 1 959 . 1 . 1 80 80 ARG CD C 13 43.239 0.300 . . . . . . A 111 ARG CD . 34802 1 960 . 1 . 1 80 80 ARG N N 15 117.282 0.300 . . . . . . A 111 ARG N . 34802 1 961 . 1 . 1 81 81 GLY H H 1 7.946 0.020 . . . . . . A 112 GLY H . 34802 1 962 . 1 . 1 81 81 GLY HA2 H 1 3.519 0.020 . . . . . . A 112 GLY HA2 . 34802 1 963 . 1 . 1 81 81 GLY HA3 H 1 5.144 0.020 . . . . . . A 112 GLY HA3 . 34802 1 964 . 1 . 1 81 81 GLY C C 13 171.980 0.300 . . . . . . A 112 GLY C . 34802 1 965 . 1 . 1 81 81 GLY CA C 13 45.132 0.300 . . . . . . A 112 GLY CA . 34802 1 966 . 1 . 1 81 81 GLY N N 15 106.902 0.300 . . . . . . A 112 GLY N . 34802 1 967 . 1 . 1 82 82 GLU H H 1 9.101 0.020 . . . . . . A 113 GLU H . 34802 1 968 . 1 . 1 82 82 GLU HA H 1 5.521 0.020 . . . . . . A 113 GLU HA . 34802 1 969 . 1 . 1 82 82 GLU HB2 H 1 2.104 0.020 . . . . . . A 113 GLU HB2 . 34802 1 970 . 1 . 1 82 82 GLU HB3 H 1 2.358 0.020 . . . . . . A 113 GLU HB3 . 34802 1 971 . 1 . 1 82 82 GLU HG2 H 1 2.296 0.020 . . . . . . A 113 GLU HG2 . 34802 1 972 . 1 . 1 82 82 GLU C C 13 174.357 0.300 . . . . . . A 113 GLU C . 34802 1 973 . 1 . 1 82 82 GLU CA C 13 54.170 0.300 . . . . . . A 113 GLU CA . 34802 1 974 . 1 . 1 82 82 GLU CB C 13 34.784 0.300 . . . . . . A 113 GLU CB . 34802 1 975 . 1 . 1 82 82 GLU CG C 13 35.856 0.300 . . . . . . A 113 GLU CG . 34802 1 976 . 1 . 1 82 82 GLU N N 15 117.704 0.300 . . . . . . A 113 GLU N . 34802 1 977 . 1 . 1 83 83 GLY H H 1 8.387 0.020 . . . . . . A 114 GLY H . 34802 1 978 . 1 . 1 83 83 GLY HA2 H 1 3.579 0.020 . . . . . . A 114 GLY HA2 . 34802 1 979 . 1 . 1 83 83 GLY HA3 H 1 4.240 0.020 . . . . . . A 114 GLY HA3 . 34802 1 980 . 1 . 1 83 83 GLY C C 13 171.980 0.300 . . . . . . A 114 GLY C . 34802 1 981 . 1 . 1 83 83 GLY CA C 13 45.132 0.300 . . . . . . A 114 GLY CA . 34802 1 982 . 1 . 1 83 83 GLY N N 15 104.482 0.300 . . . . . . A 114 GLY N . 34802 1 983 . 1 . 1 84 84 GLN H H 1 8.998 0.020 . . . . . . A 115 GLN H . 34802 1 984 . 1 . 1 84 84 GLN HA H 1 4.508 0.020 . . . . . . A 115 GLN HA . 34802 1 985 . 1 . 1 84 84 GLN HB2 H 1 2.331 0.020 . . . . . . A 115 GLN HB2 . 34802 1 986 . 1 . 1 84 84 GLN HB3 H 1 2.454 0.020 . . . . . . A 115 GLN HB3 . 34802 1 987 . 1 . 1 84 84 GLN HG2 H 1 2.595 0.020 . . . . . . A 115 GLN HG2 . 34802 1 988 . 1 . 1 84 84 GLN HG3 H 1 2.634 0.020 . . . . . . A 115 GLN HG3 . 34802 1 989 . 1 . 1 84 84 GLN HE21 H 1 7.728 0.020 . . . . . . A 115 GLN HE21 . 34802 1 990 . 1 . 1 84 84 GLN HE22 H 1 6.824 0.020 . . . . . . A 115 GLN HE22 . 34802 1 991 . 1 . 1 84 84 GLN C C 13 176.956 0.300 . . . . . . A 115 GLN C . 34802 1 992 . 1 . 1 84 84 GLN CA C 13 59.621 0.300 . . . . . . A 115 GLN CA . 34802 1 993 . 1 . 1 84 84 GLN CB C 13 28.893 0.300 . . . . . . A 115 GLN CB . 34802 1 994 . 1 . 1 84 84 GLN CG C 13 34.662 0.300 . . . . . . A 115 GLN CG . 34802 1 995 . 1 . 1 84 84 GLN N N 15 124.237 0.300 . . . . . . A 115 GLN N . 34802 1 996 . 1 . 1 84 84 GLN NE2 N 15 111.807 0.300 . . . . . . A 115 GLN NE2 . 34802 1 997 . 1 . 1 85 85 THR H H 1 8.508 0.020 . . . . . . A 116 THR H . 34802 1 998 . 1 . 1 85 85 THR HA H 1 5.363 0.020 . . . . . . A 116 THR HA . 34802 1 999 . 1 . 1 85 85 THR HB H 1 3.895 0.020 . . . . . . A 116 THR HB . 34802 1 1000 . 1 . 1 85 85 THR HG21 H 1 1.123 0.020 . . . . . . A 116 THR HG21 . 34802 1 1001 . 1 . 1 85 85 THR HG22 H 1 1.123 0.020 . . . . . . A 116 THR HG22 . 34802 1 1002 . 1 . 1 85 85 THR HG23 H 1 1.123 0.020 . . . . . . A 116 THR HG23 . 34802 1 1003 . 1 . 1 85 85 THR C C 13 173.957 0.300 . . . . . . A 116 THR C . 34802 1 1004 . 1 . 1 85 85 THR CA C 13 61.017 0.300 . . . . . . A 116 THR CA . 34802 1 1005 . 1 . 1 85 85 THR CB C 13 71.129 0.300 . . . . . . A 116 THR CB . 34802 1 1006 . 1 . 1 85 85 THR CG2 C 13 21.444 0.300 . . . . . . A 116 THR CG2 . 34802 1 1007 . 1 . 1 85 85 THR N N 15 111.634 0.300 . . . . . . A 116 THR N . 34802 1 1008 . 1 . 1 86 86 ILE H H 1 9.319 0.020 . . . . . . A 117 ILE H . 34802 1 1009 . 1 . 1 86 86 ILE HA H 1 4.957 0.020 . . . . . . A 117 ILE HA . 34802 1 1010 . 1 . 1 86 86 ILE HB H 1 1.558 0.020 . . . . . . A 117 ILE HB . 34802 1 1011 . 1 . 1 86 86 ILE HG12 H 1 0.618 0.020 . . . . . . A 117 ILE HG12 . 34802 1 1012 . 1 . 1 86 86 ILE HG13 H 1 0.866 0.020 . . . . . . A 117 ILE HG13 . 34802 1 1013 . 1 . 1 86 86 ILE HG21 H 1 0.575 0.020 . . . . . . A 117 ILE HG21 . 34802 1 1014 . 1 . 1 86 86 ILE HG22 H 1 0.575 0.020 . . . . . . A 117 ILE HG22 . 34802 1 1015 . 1 . 1 86 86 ILE HG23 H 1 0.575 0.020 . . . . . . A 117 ILE HG23 . 34802 1 1016 . 1 . 1 86 86 ILE HD11 H 1 0.692 0.020 . . . . . . A 117 ILE HD11 . 34802 1 1017 . 1 . 1 86 86 ILE HD12 H 1 0.692 0.020 . . . . . . A 117 ILE HD12 . 34802 1 1018 . 1 . 1 86 86 ILE HD13 H 1 0.692 0.020 . . . . . . A 117 ILE HD13 . 34802 1 1019 . 1 . 1 86 86 ILE C C 13 174.450 0.300 . . . . . . A 117 ILE C . 34802 1 1020 . 1 . 1 86 86 ILE CA C 13 60.760 0.300 . . . . . . A 117 ILE CA . 34802 1 1021 . 1 . 1 86 86 ILE CB C 13 41.669 0.300 . . . . . . A 117 ILE CB . 34802 1 1022 . 1 . 1 86 86 ILE CG1 C 13 27.958 0.300 . . . . . . A 117 ILE CG1 . 34802 1 1023 . 1 . 1 86 86 ILE CG2 C 13 17.537 0.300 . . . . . . A 117 ILE CG2 . 34802 1 1024 . 1 . 1 86 86 ILE CD1 C 13 12.984 0.300 . . . . . . A 117 ILE CD1 . 34802 1 1025 . 1 . 1 86 86 ILE N N 15 125.699 0.300 . . . . . . A 117 ILE N . 34802 1 1026 . 1 . 1 87 87 VAL H H 1 9.178 0.020 . . . . . . A 118 VAL H . 34802 1 1027 . 1 . 1 87 87 VAL HA H 1 5.122 0.020 . . . . . . A 118 VAL HA . 34802 1 1028 . 1 . 1 87 87 VAL HB H 1 1.895 0.020 . . . . . . A 118 VAL HB . 34802 1 1029 . 1 . 1 87 87 VAL HG11 H 1 0.822 0.020 . . . . . . A 118 VAL HG11 . 34802 1 1030 . 1 . 1 87 87 VAL HG12 H 1 0.822 0.020 . . . . . . A 118 VAL HG12 . 34802 1 1031 . 1 . 1 87 87 VAL HG13 H 1 0.822 0.020 . . . . . . A 118 VAL HG13 . 34802 1 1032 . 1 . 1 87 87 VAL HG21 H 1 0.979 0.020 . . . . . . A 118 VAL HG21 . 34802 1 1033 . 1 . 1 87 87 VAL HG22 H 1 0.979 0.020 . . . . . . A 118 VAL HG22 . 34802 1 1034 . 1 . 1 87 87 VAL HG23 H 1 0.979 0.020 . . . . . . A 118 VAL HG23 . 34802 1 1035 . 1 . 1 87 87 VAL C C 13 175.163 0.300 . . . . . . A 118 VAL C . 34802 1 1036 . 1 . 1 87 87 VAL CA C 13 60.623 0.300 . . . . . . A 118 VAL CA . 34802 1 1037 . 1 . 1 87 87 VAL CB C 13 33.536 0.300 . . . . . . A 118 VAL CB . 34802 1 1038 . 1 . 1 87 87 VAL CG1 C 13 20.900 0.300 . . . . . . A 118 VAL CG1 . 34802 1 1039 . 1 . 1 87 87 VAL CG2 C 13 21.323 0.300 . . . . . . A 118 VAL CG2 . 34802 1 1040 . 1 . 1 87 87 VAL N N 15 127.644 0.300 . . . . . . A 118 VAL N . 34802 1 1041 . 1 . 1 88 88 TYR H H 1 9.454 0.020 . . . . . . A 119 TYR H . 34802 1 1042 . 1 . 1 88 88 TYR HA H 1 5.427 0.020 . . . . . . A 119 TYR HA . 34802 1 1043 . 1 . 1 88 88 TYR HB2 H 1 2.625 0.020 . . . . . . A 119 TYR HB2 . 34802 1 1044 . 1 . 1 88 88 TYR HB3 H 1 2.712 0.020 . . . . . . A 119 TYR HB3 . 34802 1 1045 . 1 . 1 88 88 TYR HD1 H 1 6.608 0.020 . . . . . . A 119 TYR HD1 . 34802 1 1046 . 1 . 1 88 88 TYR HD2 H 1 6.608 0.020 . . . . . . A 119 TYR HD2 . 34802 1 1047 . 1 . 1 88 88 TYR HE1 H 1 6.480 0.020 . . . . . . A 119 TYR HE1 . 34802 1 1048 . 1 . 1 88 88 TYR HE2 H 1 6.480 0.020 . . . . . . A 119 TYR HE2 . 34802 1 1049 . 1 . 1 88 88 TYR C C 13 173.019 0.300 . . . . . . A 119 TYR C . 34802 1 1050 . 1 . 1 88 88 TYR CA C 13 53.380 0.300 . . . . . . A 119 TYR CA . 34802 1 1051 . 1 . 1 88 88 TYR CB C 13 39.953 0.300 . . . . . . A 119 TYR CB . 34802 1 1052 . 1 . 1 88 88 TYR CD1 C 13 130.847 0.300 . . . . . . A 119 TYR CD1 . 34802 1 1053 . 1 . 1 88 88 TYR CD2 C 13 130.847 0.300 . . . . . . A 119 TYR CD2 . 34802 1 1054 . 1 . 1 88 88 TYR CE1 C 13 118.224 0.300 . . . . . . A 119 TYR CE1 . 34802 1 1055 . 1 . 1 88 88 TYR CE2 C 13 118.224 0.300 . . . . . . A 119 TYR CE2 . 34802 1 1056 . 1 . 1 88 88 TYR N N 15 128.598 0.300 . . . . . . A 119 TYR N . 34802 1 1057 . 1 . 1 89 89 ASN H H 1 8.268 0.020 . . . . . . A 120 ASN H . 34802 1 1058 . 1 . 1 89 89 ASN HA H 1 4.771 0.020 . . . . . . A 120 ASN HA . 34802 1 1059 . 1 . 1 89 89 ASN HB2 H 1 2.430 0.020 . . . . . . A 120 ASN HB2 . 34802 1 1060 . 1 . 1 89 89 ASN HB3 H 1 3.211 0.020 . . . . . . A 120 ASN HB3 . 34802 1 1061 . 1 . 1 89 89 ASN HD21 H 1 7.339 0.020 . . . . . . A 120 ASN HD21 . 34802 1 1062 . 1 . 1 89 89 ASN HD22 H 1 7.074 0.020 . . . . . . A 120 ASN HD22 . 34802 1 1063 . 1 . 1 89 89 ASN C C 13 173.673 0.300 . . . . . . A 120 ASN C . 34802 1 1064 . 1 . 1 89 89 ASN CA C 13 51.934 0.300 . . . . . . A 120 ASN CA . 34802 1 1065 . 1 . 1 89 89 ASN CB C 13 38.928 0.300 . . . . . . A 120 ASN CB . 34802 1 1066 . 1 . 1 89 89 ASN N N 15 127.384 0.300 . . . . . . A 120 ASN N . 34802 1 1067 . 1 . 1 89 89 ASN ND2 N 15 112.537 0.300 . . . . . . A 120 ASN ND2 . 34802 1 1068 . 1 . 1 90 90 ALA H H 1 7.948 0.020 . . . . . . A 121 ALA H . 34802 1 1069 . 1 . 1 90 90 ALA HA H 1 3.645 0.020 . . . . . . A 121 ALA HA . 34802 1 1070 . 1 . 1 90 90 ALA HB1 H 1 0.923 0.020 . . . . . . A 121 ALA HB1 . 34802 1 1071 . 1 . 1 90 90 ALA HB2 H 1 0.923 0.020 . . . . . . A 121 ALA HB2 . 34802 1 1072 . 1 . 1 90 90 ALA HB3 H 1 0.923 0.020 . . . . . . A 121 ALA HB3 . 34802 1 1073 . 1 . 1 90 90 ALA C C 13 178.336 0.300 . . . . . . A 121 ALA C . 34802 1 1074 . 1 . 1 90 90 ALA CA C 13 53.092 0.300 . . . . . . A 121 ALA CA . 34802 1 1075 . 1 . 1 90 90 ALA CB C 13 17.712 0.300 . . . . . . A 121 ALA CB . 34802 1 1076 . 1 . 1 90 90 ALA N N 15 126.570 0.300 . . . . . . A 121 ALA N . 34802 1 1077 . 1 . 1 91 91 ASP H H 1 8.372 0.020 . . . . . . A 122 ASP H . 34802 1 1078 . 1 . 1 91 91 ASP HA H 1 4.552 0.020 . . . . . . A 122 ASP HA . 34802 1 1079 . 1 . 1 91 91 ASP HB2 H 1 2.673 0.020 . . . . . . A 122 ASP HB2 . 34802 1 1080 . 1 . 1 91 91 ASP HB3 H 1 2.832 0.020 . . . . . . A 122 ASP HB3 . 34802 1 1081 . 1 . 1 91 91 ASP C C 13 178.171 0.300 . . . . . . A 122 ASP C . 34802 1 1082 . 1 . 1 91 91 ASP CA C 13 56.640 0.300 . . . . . . A 122 ASP CA . 34802 1 1083 . 1 . 1 91 91 ASP CB C 13 40.978 0.300 . . . . . . A 122 ASP CB . 34802 1 1084 . 1 . 1 91 91 ASP N N 15 116.391 0.300 . . . . . . A 122 ASP N . 34802 1 1085 . 1 . 1 92 92 THR H H 1 7.567 0.020 . . . . . . A 123 THR H . 34802 1 1086 . 1 . 1 92 92 THR HA H 1 4.336 0.020 . . . . . . A 123 THR HA . 34802 1 1087 . 1 . 1 92 92 THR HB H 1 4.270 0.020 . . . . . . A 123 THR HB . 34802 1 1088 . 1 . 1 92 92 THR HG21 H 1 1.075 0.020 . . . . . . A 123 THR HG21 . 34802 1 1089 . 1 . 1 92 92 THR HG22 H 1 1.075 0.020 . . . . . . A 123 THR HG22 . 34802 1 1090 . 1 . 1 92 92 THR HG23 H 1 1.075 0.020 . . . . . . A 123 THR HG23 . 34802 1 1091 . 1 . 1 92 92 THR C C 13 176.863 0.300 . . . . . . A 123 THR C . 34802 1 1092 . 1 . 1 92 92 THR CA C 13 61.310 0.300 . . . . . . A 123 THR CA . 34802 1 1093 . 1 . 1 92 92 THR CB C 13 70.103 0.300 . . . . . . A 123 THR CB . 34802 1 1094 . 1 . 1 92 92 THR CG2 C 13 21.447 0.300 . . . . . . A 123 THR CG2 . 34802 1 1095 . 1 . 1 92 92 THR N N 15 107.070 0.300 . . . . . . A 123 THR N . 34802 1 1096 . 1 . 1 93 93 GLY H H 1 8.464 0.020 . . . . . . A 124 GLY H . 34802 1 1097 . 1 . 1 93 93 GLY HA2 H 1 3.895 0.020 . . . . . . A 124 GLY HA2 . 34802 1 1098 . 1 . 1 93 93 GLY HA3 H 1 4.050 0.020 . . . . . . A 124 GLY HA3 . 34802 1 1099 . 1 . 1 93 93 GLY C C 13 172.185 0.300 . . . . . . A 124 GLY C . 34802 1 1100 . 1 . 1 93 93 GLY CA C 13 46.665 0.300 . . . . . . A 124 GLY CA . 34802 1 1101 . 1 . 1 93 93 GLY N N 15 110.984 0.300 . . . . . . A 124 GLY N . 34802 1 1102 . 1 . 1 94 94 ILE H H 1 7.349 0.020 . . . . . . A 125 ILE H . 34802 1 1103 . 1 . 1 94 94 ILE HA H 1 4.645 0.020 . . . . . . A 125 ILE HA . 34802 1 1104 . 1 . 1 94 94 ILE HB H 1 1.802 0.020 . . . . . . A 125 ILE HB . 34802 1 1105 . 1 . 1 94 94 ILE HG12 H 1 1.226 0.020 . . . . . . A 125 ILE HG12 . 34802 1 1106 . 1 . 1 94 94 ILE HG13 H 1 1.336 0.020 . . . . . . A 125 ILE HG13 . 34802 1 1107 . 1 . 1 94 94 ILE HG21 H 1 0.756 0.020 . . . . . . A 125 ILE HG21 . 34802 1 1108 . 1 . 1 94 94 ILE HG22 H 1 0.756 0.020 . . . . . . A 125 ILE HG22 . 34802 1 1109 . 1 . 1 94 94 ILE HG23 H 1 0.756 0.020 . . . . . . A 125 ILE HG23 . 34802 1 1110 . 1 . 1 94 94 ILE HD11 H 1 0.687 0.020 . . . . . . A 125 ILE HD11 . 34802 1 1111 . 1 . 1 94 94 ILE HD12 H 1 0.687 0.020 . . . . . . A 125 ILE HD12 . 34802 1 1112 . 1 . 1 94 94 ILE HD13 H 1 0.687 0.020 . . . . . . A 125 ILE HD13 . 34802 1 1113 . 1 . 1 94 94 ILE C C 13 175.923 0.300 . . . . . . A 125 ILE C . 34802 1 1114 . 1 . 1 94 94 ILE CA C 13 59.301 0.300 . . . . . . A 125 ILE CA . 34802 1 1115 . 1 . 1 94 94 ILE CB C 13 37.803 0.300 . . . . . . A 125 ILE CB . 34802 1 1116 . 1 . 1 94 94 ILE CG1 C 13 26.762 0.300 . . . . . . A 125 ILE CG1 . 34802 1 1117 . 1 . 1 94 94 ILE CG2 C 13 17.360 0.300 . . . . . . A 125 ILE CG2 . 34802 1 1118 . 1 . 1 94 94 ILE CD1 C 13 10.193 0.300 . . . . . . A 125 ILE CD1 . 34802 1 1119 . 1 . 1 94 94 ILE N N 15 118.708 0.300 . . . . . . A 125 ILE N . 34802 1 1120 . 1 . 1 95 95 ILE H H 1 9.426 0.020 . . . . . . A 126 ILE H . 34802 1 1121 . 1 . 1 95 95 ILE HA H 1 4.924 0.020 . . . . . . A 126 ILE HA . 34802 1 1122 . 1 . 1 95 95 ILE HB H 1 1.549 0.020 . . . . . . A 126 ILE HB . 34802 1 1123 . 1 . 1 95 95 ILE HG12 H 1 1.342 0.020 . . . . . . A 126 ILE HG12 . 34802 1 1124 . 1 . 1 95 95 ILE HG13 H 1 0.513 0.020 . . . . . . A 126 ILE HG13 . 34802 1 1125 . 1 . 1 95 95 ILE HG21 H 1 0.239 0.020 . . . . . . A 126 ILE HG21 . 34802 1 1126 . 1 . 1 95 95 ILE HG22 H 1 0.239 0.020 . . . . . . A 126 ILE HG22 . 34802 1 1127 . 1 . 1 95 95 ILE HG23 H 1 0.239 0.020 . . . . . . A 126 ILE HG23 . 34802 1 1128 . 1 . 1 95 95 ILE HD11 H 1 -0.125 0.020 . . . . . . A 126 ILE HD11 . 34802 1 1129 . 1 . 1 95 95 ILE HD12 H 1 -0.125 0.020 . . . . . . A 126 ILE HD12 . 34802 1 1130 . 1 . 1 95 95 ILE HD13 H 1 -0.125 0.020 . . . . . . A 126 ILE HD13 . 34802 1 1131 . 1 . 1 95 95 ILE C C 13 174.582 0.300 . . . . . . A 126 ILE C . 34802 1 1132 . 1 . 1 95 95 ILE CA C 13 59.841 0.300 . . . . . . A 126 ILE CA . 34802 1 1133 . 1 . 1 95 95 ILE CB C 13 39.889 0.300 . . . . . . A 126 ILE CB . 34802 1 1134 . 1 . 1 95 95 ILE CG1 C 13 28.708 0.300 . . . . . . A 126 ILE CG1 . 34802 1 1135 . 1 . 1 95 95 ILE CG2 C 13 17.587 0.300 . . . . . . A 126 ILE CG2 . 34802 1 1136 . 1 . 1 95 95 ILE CD1 C 13 11.960 0.300 . . . . . . A 126 ILE CD1 . 34802 1 1137 . 1 . 1 95 95 ILE N N 15 130.618 0.300 . . . . . . A 126 ILE N . 34802 1 1138 . 1 . 1 96 96 THR H H 1 9.456 0.020 . . . . . . A 127 THR H . 34802 1 1139 . 1 . 1 96 96 THR HA H 1 5.031 0.020 . . . . . . A 127 THR HA . 34802 1 1140 . 1 . 1 96 96 THR HB H 1 3.942 0.020 . . . . . . A 127 THR HB . 34802 1 1141 . 1 . 1 96 96 THR HG21 H 1 1.060 0.020 . . . . . . A 127 THR HG21 . 34802 1 1142 . 1 . 1 96 96 THR HG22 H 1 1.060 0.020 . . . . . . A 127 THR HG22 . 34802 1 1143 . 1 . 1 96 96 THR HG23 H 1 1.060 0.020 . . . . . . A 127 THR HG23 . 34802 1 1144 . 1 . 1 96 96 THR C C 13 173.946 0.300 . . . . . . A 127 THR C . 34802 1 1145 . 1 . 1 96 96 THR CA C 13 61.572 0.300 . . . . . . A 127 THR CA . 34802 1 1146 . 1 . 1 96 96 THR CB C 13 69.835 0.300 . . . . . . A 127 THR CB . 34802 1 1147 . 1 . 1 96 96 THR CG2 C 13 21.168 0.300 . . . . . . A 127 THR CG2 . 34802 1 1148 . 1 . 1 96 96 THR N N 15 122.746 0.300 . . . . . . A 127 THR N . 34802 1 1149 . 1 . 1 97 97 LEU H H 1 9.514 0.020 . . . . . . A 128 LEU H . 34802 1 1150 . 1 . 1 97 97 LEU HA H 1 5.020 0.020 . . . . . . A 128 LEU HA . 34802 1 1151 . 1 . 1 97 97 LEU HB2 H 1 1.548 0.020 . . . . . . A 128 LEU HB2 . 34802 1 1152 . 1 . 1 97 97 LEU HB3 H 1 1.615 0.020 . . . . . . A 128 LEU HB3 . 34802 1 1153 . 1 . 1 97 97 LEU HG H 1 0.811 0.020 . . . . . . A 128 LEU HG . 34802 1 1154 . 1 . 1 97 97 LEU HD11 H 1 0.864 0.020 . . . . . . A 128 LEU HD11 . 34802 1 1155 . 1 . 1 97 97 LEU HD12 H 1 0.864 0.020 . . . . . . A 128 LEU HD12 . 34802 1 1156 . 1 . 1 97 97 LEU HD13 H 1 0.864 0.020 . . . . . . A 128 LEU HD13 . 34802 1 1157 . 1 . 1 97 97 LEU HD21 H 1 0.810 0.020 . . . . . . A 128 LEU HD21 . 34802 1 1158 . 1 . 1 97 97 LEU HD22 H 1 0.810 0.020 . . . . . . A 128 LEU HD22 . 34802 1 1159 . 1 . 1 97 97 LEU HD23 H 1 0.810 0.020 . . . . . . A 128 LEU HD23 . 34802 1 1160 . 1 . 1 97 97 LEU C C 13 175.097 0.300 . . . . . . A 128 LEU C . 34802 1 1161 . 1 . 1 97 97 LEU CA C 13 54.656 0.300 . . . . . . A 128 LEU CA . 34802 1 1162 . 1 . 1 97 97 LEU CB C 13 44.018 0.300 . . . . . . A 128 LEU CB . 34802 1 1163 . 1 . 1 97 97 LEU CG C 13 27.295 0.300 . . . . . . A 128 LEU CG . 34802 1 1164 . 1 . 1 97 97 LEU CD1 C 13 26.970 0.300 . . . . . . A 128 LEU CD1 . 34802 1 1165 . 1 . 1 97 97 LEU CD2 C 13 27.197 0.300 . . . . . . A 128 LEU CD2 . 34802 1 1166 . 1 . 1 97 97 LEU N N 15 128.198 0.300 . . . . . . A 128 LEU N . 34802 1 1167 . 1 . 1 98 98 SER H H 1 9.316 0.020 . . . . . . A 129 SER H . 34802 1 1168 . 1 . 1 98 98 SER HA H 1 5.489 0.020 . . . . . . A 129 SER HA . 34802 1 1169 . 1 . 1 98 98 SER HB2 H 1 3.738 0.020 . . . . . . A 129 SER HB2 . 34802 1 1170 . 1 . 1 98 98 SER HB3 H 1 3.773 0.020 . . . . . . A 129 SER HB3 . 34802 1 1171 . 1 . 1 98 98 SER C C 13 173.795 0.300 . . . . . . A 129 SER C . 34802 1 1172 . 1 . 1 98 98 SER CA C 13 57.359 0.300 . . . . . . A 129 SER CA . 34802 1 1173 . 1 . 1 98 98 SER CB C 13 65.658 0.300 . . . . . . A 129 SER CB . 34802 1 1174 . 1 . 1 98 98 SER N N 15 116.051 0.300 . . . . . . A 129 SER N . 34802 1 1175 . 1 . 1 99 99 GLY H H 1 8.834 0.020 . . . . . . A 130 GLY H . 34802 1 1176 . 1 . 1 99 99 GLY HA2 H 1 3.706 0.020 . . . . . . A 130 GLY HA2 . 34802 1 1177 . 1 . 1 99 99 GLY HA3 H 1 4.300 0.020 . . . . . . A 130 GLY HA3 . 34802 1 1178 . 1 . 1 99 99 GLY C C 13 174.335 0.300 . . . . . . A 130 GLY C . 34802 1 1179 . 1 . 1 99 99 GLY CA C 13 45.684 0.300 . . . . . . A 130 GLY CA . 34802 1 1180 . 1 . 1 99 99 GLY N N 15 112.353 0.300 . . . . . . A 130 GLY N . 34802 1 1181 . 1 . 1 100 100 GLY H H 1 9.139 0.020 . . . . . . A 131 GLY H . 34802 1 1182 . 1 . 1 100 100 GLY HA2 H 1 3.769 0.020 . . . . . . A 131 GLY HA2 . 34802 1 1183 . 1 . 1 100 100 GLY HA3 H 1 3.800 0.020 . . . . . . A 131 GLY HA3 . 34802 1 1184 . 1 . 1 100 100 GLY C C 13 179.482 0.300 . . . . . . A 131 GLY C . 34802 1 1185 . 1 . 1 100 100 GLY CA C 13 47.342 0.300 . . . . . . A 131 GLY CA . 34802 1 1186 . 1 . 1 100 100 GLY N N 15 115.216 0.300 . . . . . . A 131 GLY N . 34802 1 1187 . 1 . 1 101 101 ALA H H 1 7.317 0.020 . . . . . . A 132 ALA H . 34802 1 1188 . 1 . 1 101 101 ALA HA H 1 4.967 0.020 . . . . . . A 132 ALA HA . 34802 1 1189 . 1 . 1 101 101 ALA HB1 H 1 1.145 0.020 . . . . . . A 132 ALA HB1 . 34802 1 1190 . 1 . 1 101 101 ALA HB2 H 1 1.145 0.020 . . . . . . A 132 ALA HB2 . 34802 1 1191 . 1 . 1 101 101 ALA HB3 H 1 1.145 0.020 . . . . . . A 132 ALA HB3 . 34802 1 1192 . 1 . 1 101 101 ALA C C 13 177.231 0.300 . . . . . . A 132 ALA C . 34802 1 1193 . 1 . 1 101 101 ALA CA C 13 52.412 0.300 . . . . . . A 132 ALA CA . 34802 1 1194 . 1 . 1 101 101 ALA CB C 13 21.058 0.300 . . . . . . A 132 ALA CB . 34802 1 1195 . 1 . 1 101 101 ALA N N 15 120.379 0.300 . . . . . . A 132 ALA N . 34802 1 1196 . 1 . 1 102 102 TYR H H 1 8.660 0.020 . . . . . . A 133 TYR H . 34802 1 1197 . 1 . 1 102 102 TYR HA H 1 5.271 0.020 . . . . . . A 133 TYR HA . 34802 1 1198 . 1 . 1 102 102 TYR HB2 H 1 2.605 0.020 . . . . . . A 133 TYR HB2 . 34802 1 1199 . 1 . 1 102 102 TYR HB3 H 1 3.079 0.020 . . . . . . A 133 TYR HB3 . 34802 1 1200 . 1 . 1 102 102 TYR HD1 H 1 6.886 0.020 . . . . . . A 133 TYR HD1 . 34802 1 1201 . 1 . 1 102 102 TYR HD2 H 1 6.886 0.020 . . . . . . A 133 TYR HD2 . 34802 1 1202 . 1 . 1 102 102 TYR HE1 H 1 6.609 0.020 . . . . . . A 133 TYR HE1 . 34802 1 1203 . 1 . 1 102 102 TYR HE2 H 1 6.609 0.020 . . . . . . A 133 TYR HE2 . 34802 1 1204 . 1 . 1 102 102 TYR C C 13 172.968 0.300 . . . . . . A 133 TYR C . 34802 1 1205 . 1 . 1 102 102 TYR CA C 13 56.063 0.300 . . . . . . A 133 TYR CA . 34802 1 1206 . 1 . 1 102 102 TYR CB C 13 42.696 0.300 . . . . . . A 133 TYR CB . 34802 1 1207 . 1 . 1 102 102 TYR CD1 C 13 132.778 0.300 . . . . . . A 133 TYR CD1 . 34802 1 1208 . 1 . 1 102 102 TYR CD2 C 13 132.778 0.300 . . . . . . A 133 TYR CD2 . 34802 1 1209 . 1 . 1 102 102 TYR CE1 C 13 117.928 0.300 . . . . . . A 133 TYR CE1 . 34802 1 1210 . 1 . 1 102 102 TYR CE2 C 13 117.928 0.300 . . . . . . A 133 TYR CE2 . 34802 1 1211 . 1 . 1 102 102 TYR N N 15 122.853 0.300 . . . . . . A 133 TYR N . 34802 1 1212 . 1 . 1 103 103 LEU H H 1 8.479 0.020 . . . . . . A 134 LEU H . 34802 1 1213 . 1 . 1 103 103 LEU HA H 1 4.888 0.020 . . . . . . A 134 LEU HA . 34802 1 1214 . 1 . 1 103 103 LEU HB2 H 1 1.230 0.020 . . . . . . A 134 LEU HB2 . 34802 1 1215 . 1 . 1 103 103 LEU HB3 H 1 1.492 0.020 . . . . . . A 134 LEU HB3 . 34802 1 1216 . 1 . 1 103 103 LEU HG H 1 1.382 0.020 . . . . . . A 134 LEU HG . 34802 1 1217 . 1 . 1 103 103 LEU HD11 H 1 0.769 0.020 . . . . . . A 134 LEU HD11 . 34802 1 1218 . 1 . 1 103 103 LEU HD12 H 1 0.769 0.020 . . . . . . A 134 LEU HD12 . 34802 1 1219 . 1 . 1 103 103 LEU HD13 H 1 0.769 0.020 . . . . . . A 134 LEU HD13 . 34802 1 1220 . 1 . 1 103 103 LEU HD21 H 1 0.868 0.020 . . . . . . A 134 LEU HD21 . 34802 1 1221 . 1 . 1 103 103 LEU HD22 H 1 0.868 0.020 . . . . . . A 134 LEU HD22 . 34802 1 1222 . 1 . 1 103 103 LEU HD23 H 1 0.868 0.020 . . . . . . A 134 LEU HD23 . 34802 1 1223 . 1 . 1 103 103 LEU C C 13 173.633 0.300 . . . . . . A 134 LEU C . 34802 1 1224 . 1 . 1 103 103 LEU CA C 13 53.766 0.300 . . . . . . A 134 LEU CA . 34802 1 1225 . 1 . 1 103 103 LEU CB C 13 47.224 0.300 . . . . . . A 134 LEU CB . 34802 1 1226 . 1 . 1 103 103 LEU CG C 13 27.288 0.300 . . . . . . A 134 LEU CG . 34802 1 1227 . 1 . 1 103 103 LEU CD1 C 13 24.391 0.300 . . . . . . A 134 LEU CD1 . 34802 1 1228 . 1 . 1 103 103 LEU CD2 C 13 26.095 0.300 . . . . . . A 134 LEU CD2 . 34802 1 1229 . 1 . 1 103 103 LEU N N 15 126.168 0.300 . . . . . . A 134 LEU N . 34802 1 1230 . 1 . 1 104 104 TYR H H 1 9.367 0.020 . . . . . . A 135 TYR H . 34802 1 1231 . 1 . 1 104 104 TYR HA H 1 5.114 0.020 . . . . . . A 135 TYR HA . 34802 1 1232 . 1 . 1 104 104 TYR HB2 H 1 2.797 0.020 . . . . . . A 135 TYR HB2 . 34802 1 1233 . 1 . 1 104 104 TYR HB3 H 1 2.828 0.020 . . . . . . A 135 TYR HB3 . 34802 1 1234 . 1 . 1 104 104 TYR HD1 H 1 6.941 0.020 . . . . . . A 135 TYR HD1 . 34802 1 1235 . 1 . 1 104 104 TYR HD2 H 1 6.941 0.020 . . . . . . A 135 TYR HD2 . 34802 1 1236 . 1 . 1 104 104 TYR HE1 H 1 6.708 0.020 . . . . . . A 135 TYR HE1 . 34802 1 1237 . 1 . 1 104 104 TYR HE2 H 1 6.708 0.020 . . . . . . A 135 TYR HE2 . 34802 1 1238 . 1 . 1 104 104 TYR C C 13 174.493 0.300 . . . . . . A 135 TYR C . 34802 1 1239 . 1 . 1 104 104 TYR CA C 13 56.060 0.300 . . . . . . A 135 TYR CA . 34802 1 1240 . 1 . 1 104 104 TYR CB C 13 40.953 0.300 . . . . . . A 135 TYR CB . 34802 1 1241 . 1 . 1 104 104 TYR CD1 C 13 133.667 0.300 . . . . . . A 135 TYR CD1 . 34802 1 1242 . 1 . 1 104 104 TYR CD2 C 13 133.667 0.300 . . . . . . A 135 TYR CD2 . 34802 1 1243 . 1 . 1 104 104 TYR CE1 C 13 117.678 0.300 . . . . . . A 135 TYR CE1 . 34802 1 1244 . 1 . 1 104 104 TYR CE2 C 13 117.678 0.300 . . . . . . A 135 TYR CE2 . 34802 1 1245 . 1 . 1 104 104 TYR N N 15 126.186 0.300 . . . . . . A 135 TYR N . 34802 1 1246 . 1 . 1 105 105 GLN H H 1 8.138 0.020 . . . . . . A 136 GLN H . 34802 1 1247 . 1 . 1 105 105 GLN HA H 1 4.395 0.020 . . . . . . A 136 GLN HA . 34802 1 1248 . 1 . 1 105 105 GLN HB2 H 1 1.988 0.020 . . . . . . A 136 GLN HB2 . 34802 1 1249 . 1 . 1 105 105 GLN HB3 H 1 2.051 0.020 . . . . . . A 136 GLN HB3 . 34802 1 1250 . 1 . 1 105 105 GLN HG2 H 1 2.202 0.020 . . . . . . A 136 GLN HG2 . 34802 1 1251 . 1 . 1 105 105 GLN C C 13 174.703 0.300 . . . . . . A 136 GLN C . 34802 1 1252 . 1 . 1 105 105 GLN CA C 13 55.196 0.300 . . . . . . A 136 GLN CA . 34802 1 1253 . 1 . 1 105 105 GLN CB C 13 31.321 0.300 . . . . . . A 136 GLN CB . 34802 1 1254 . 1 . 1 105 105 GLN CG C 13 33.399 0.300 . . . . . . A 136 GLN CG . 34802 1 1255 . 1 . 1 105 105 GLN N N 15 121.410 0.300 . . . . . . A 136 GLN N . 34802 1 1256 . 1 . 1 106 106 ASP H H 1 9.314 0.020 . . . . . . A 137 ASP H . 34802 1 1257 . 1 . 1 106 106 ASP HA H 1 4.272 0.020 . . . . . . A 137 ASP HA . 34802 1 1258 . 1 . 1 106 106 ASP HB2 H 1 2.395 0.020 . . . . . . A 137 ASP HB2 . 34802 1 1259 . 1 . 1 106 106 ASP HB3 H 1 2.894 0.020 . . . . . . A 137 ASP HB3 . 34802 1 1260 . 1 . 1 106 106 ASP C C 13 175.926 0.300 . . . . . . A 137 ASP C . 34802 1 1261 . 1 . 1 106 106 ASP CA C 13 55.173 0.300 . . . . . . A 137 ASP CA . 34802 1 1262 . 1 . 1 106 106 ASP CB C 13 39.893 0.300 . . . . . . A 137 ASP CB . 34802 1 1263 . 1 . 1 106 106 ASP N N 15 124.529 0.300 . . . . . . A 137 ASP N . 34802 1 1264 . 1 . 1 107 107 GLY H H 1 7.325 0.020 . . . . . . A 138 GLY H . 34802 1 1265 . 1 . 1 107 107 GLY HA2 H 1 3.760 0.020 . . . . . . A 138 GLY HA2 . 34802 1 1266 . 1 . 1 107 107 GLY HA3 H 1 4.204 0.020 . . . . . . A 138 GLY HA3 . 34802 1 1267 . 1 . 1 107 107 GLY C C 13 174.054 0.300 . . . . . . A 138 GLY C . 34802 1 1268 . 1 . 1 107 107 GLY CA C 13 45.412 0.300 . . . . . . A 138 GLY CA . 34802 1 1269 . 1 . 1 107 107 GLY N N 15 103.090 0.300 . . . . . . A 138 GLY N . 34802 1 1270 . 1 . 1 108 108 SER H H 1 7.619 0.020 . . . . . . A 139 SER H . 34802 1 1271 . 1 . 1 108 108 SER HA H 1 4.764 0.020 . . . . . . A 139 SER HA . 34802 1 1272 . 1 . 1 108 108 SER HB2 H 1 3.738 0.020 . . . . . . A 139 SER HB2 . 34802 1 1273 . 1 . 1 108 108 SER HB3 H 1 3.766 0.020 . . . . . . A 139 SER HB3 . 34802 1 1274 . 1 . 1 108 108 SER C C 13 172.196 0.300 . . . . . . A 139 SER C . 34802 1 1275 . 1 . 1 108 108 SER CA C 13 57.313 0.300 . . . . . . A 139 SER CA . 34802 1 1276 . 1 . 1 108 108 SER CB C 13 64.998 0.300 . . . . . . A 139 SER CB . 34802 1 1277 . 1 . 1 108 108 SER N N 15 115.708 0.300 . . . . . . A 139 SER N . 34802 1 1278 . 1 . 1 109 109 SER H H 1 8.587 0.020 . . . . . . A 140 SER H . 34802 1 1279 . 1 . 1 109 109 SER HA H 1 5.427 0.020 . . . . . . A 140 SER HA . 34802 1 1280 . 1 . 1 109 109 SER HB2 H 1 3.802 0.020 . . . . . . A 140 SER HB2 . 34802 1 1281 . 1 . 1 109 109 SER HB3 H 1 3.893 0.020 . . . . . . A 140 SER HB3 . 34802 1 1282 . 1 . 1 109 109 SER C C 13 173.406 0.300 . . . . . . A 140 SER C . 34802 1 1283 . 1 . 1 109 109 SER CA C 13 57.032 0.300 . . . . . . A 140 SER CA . 34802 1 1284 . 1 . 1 109 109 SER CB C 13 66.215 0.300 . . . . . . A 140 SER CB . 34802 1 1285 . 1 . 1 109 109 SER N N 15 117.537 0.300 . . . . . . A 140 SER N . 34802 1 1286 . 1 . 1 110 110 ILE H H 1 8.817 0.020 . . . . . . A 141 ILE H . 34802 1 1287 . 1 . 1 110 110 ILE HA H 1 4.520 0.020 . . . . . . A 141 ILE HA . 34802 1 1288 . 1 . 1 110 110 ILE HB H 1 1.768 0.020 . . . . . . A 141 ILE HB . 34802 1 1289 . 1 . 1 110 110 ILE HG12 H 1 1.473 0.020 . . . . . . A 141 ILE HG12 . 34802 1 1290 . 1 . 1 110 110 ILE HG13 H 1 1.109 0.020 . . . . . . A 141 ILE HG13 . 34802 1 1291 . 1 . 1 110 110 ILE HG21 H 1 0.927 0.020 . . . . . . A 141 ILE HG21 . 34802 1 1292 . 1 . 1 110 110 ILE HG22 H 1 0.927 0.020 . . . . . . A 141 ILE HG22 . 34802 1 1293 . 1 . 1 110 110 ILE HG23 H 1 0.927 0.020 . . . . . . A 141 ILE HG23 . 34802 1 1294 . 1 . 1 110 110 ILE HD11 H 1 0.876 0.020 . . . . . . A 141 ILE HD11 . 34802 1 1295 . 1 . 1 110 110 ILE HD12 H 1 0.876 0.020 . . . . . . A 141 ILE HD12 . 34802 1 1296 . 1 . 1 110 110 ILE HD13 H 1 0.876 0.020 . . . . . . A 141 ILE HD13 . 34802 1 1297 . 1 . 1 110 110 ILE C C 13 172.971 0.300 . . . . . . A 141 ILE C . 34802 1 1298 . 1 . 1 110 110 ILE CA C 13 60.168 0.300 . . . . . . A 141 ILE CA . 34802 1 1299 . 1 . 1 110 110 ILE CB C 13 41.803 0.300 . . . . . . A 141 ILE CB . 34802 1 1300 . 1 . 1 110 110 ILE CG1 C 13 27.094 0.300 . . . . . . A 141 ILE CG1 . 34802 1 1301 . 1 . 1 110 110 ILE CG2 C 13 17.915 0.300 . . . . . . A 141 ILE CG2 . 34802 1 1302 . 1 . 1 110 110 ILE CD1 C 13 13.880 0.300 . . . . . . A 141 ILE CD1 . 34802 1 1303 . 1 . 1 110 110 ILE N N 15 121.805 0.300 . . . . . . A 141 ILE N . 34802 1 1304 . 1 . 1 111 111 ARG H H 1 8.208 0.020 . . . . . . A 142 ARG H . 34802 1 1305 . 1 . 1 111 111 ARG HA H 1 5.331 0.020 . . . . . . A 142 ARG HA . 34802 1 1306 . 1 . 1 111 111 ARG HB2 H 1 1.615 0.020 . . . . . . A 142 ARG HB2 . 34802 1 1307 . 1 . 1 111 111 ARG HB3 H 1 1.895 0.020 . . . . . . A 142 ARG HB3 . 34802 1 1308 . 1 . 1 111 111 ARG HG2 H 1 0.869 0.020 . . . . . . A 142 ARG HG2 . 34802 1 1309 . 1 . 1 111 111 ARG HG3 H 1 0.869 0.020 . . . . . . A 142 ARG HG3 . 34802 1 1310 . 1 . 1 111 111 ARG HD2 H 1 3.161 0.020 . . . . . . A 142 ARG HD2 . 34802 1 1311 . 1 . 1 111 111 ARG HD3 H 1 3.161 0.020 . . . . . . A 142 ARG HD3 . 34802 1 1312 . 1 . 1 111 111 ARG C C 13 176.204 0.300 . . . . . . A 142 ARG C . 34802 1 1313 . 1 . 1 111 111 ARG CA C 13 54.386 0.300 . . . . . . A 142 ARG CA . 34802 1 1314 . 1 . 1 111 111 ARG CB C 13 34.325 0.300 . . . . . . A 142 ARG CB . 34802 1 1315 . 1 . 1 111 111 ARG CG C 13 28.839 0.300 . . . . . . A 142 ARG CG . 34802 1 1316 . 1 . 1 111 111 ARG CD C 13 43.429 0.300 . . . . . . A 142 ARG CD . 34802 1 1317 . 1 . 1 111 111 ARG N N 15 121.305 0.300 . . . . . . A 142 ARG N . 34802 1 1318 . 1 . 1 112 112 GLY H H 1 8.061 0.020 . . . . . . A 143 GLY H . 34802 1 1319 . 1 . 1 112 112 GLY C C 13 171.332 0.300 . . . . . . A 143 GLY C . 34802 1 1320 . 1 . 1 112 112 GLY CA C 13 45.347 0.300 . . . . . . A 143 GLY CA . 34802 1 1321 . 1 . 1 112 112 GLY N N 15 106.807 0.300 . . . . . . A 143 GLY N . 34802 1 1322 . 1 . 1 114 114 THR HA H 1 5.365 0.020 . . . . . . A 145 THR HA . 34802 1 1323 . 1 . 1 114 114 THR HB H 1 3.895 0.020 . . . . . . A 145 THR HB . 34802 1 1324 . 1 . 1 114 114 THR HG21 H 1 1.075 0.020 . . . . . . A 145 THR HG21 . 34802 1 1325 . 1 . 1 114 114 THR HG22 H 1 1.075 0.020 . . . . . . A 145 THR HG22 . 34802 1 1326 . 1 . 1 114 114 THR HG23 H 1 1.075 0.020 . . . . . . A 145 THR HG23 . 34802 1 1327 . 1 . 1 114 114 THR C C 13 173.190 0.300 . . . . . . A 145 THR C . 34802 1 1328 . 1 . 1 114 114 THR CA C 13 60.922 0.300 . . . . . . A 145 THR CA . 34802 1 1329 . 1 . 1 114 114 THR CB C 13 71.563 0.300 . . . . . . A 145 THR CB . 34802 1 1330 . 1 . 1 114 114 THR CG2 C 13 21.436 0.300 . . . . . . A 145 THR CG2 . 34802 1 1331 . 1 . 1 115 115 LEU H H 1 9.173 0.020 . . . . . . A 146 LEU H . 34802 1 1332 . 1 . 1 115 115 LEU HA H 1 4.801 0.020 . . . . . . A 146 LEU HA . 34802 1 1333 . 1 . 1 115 115 LEU HB2 H 1 1.333 0.020 . . . . . . A 146 LEU HB2 . 34802 1 1334 . 1 . 1 115 115 LEU HB3 H 1 1.457 0.020 . . . . . . A 146 LEU HB3 . 34802 1 1335 . 1 . 1 115 115 LEU HG H 1 0.638 0.020 . . . . . . A 146 LEU HG . 34802 1 1336 . 1 . 1 115 115 LEU C C 13 174.601 0.300 . . . . . . A 146 LEU C . 34802 1 1337 . 1 . 1 115 115 LEU CA C 13 53.089 0.300 . . . . . . A 146 LEU CA . 34802 1 1338 . 1 . 1 115 115 LEU CB C 13 47.526 0.300 . . . . . . A 146 LEU CB . 34802 1 1339 . 1 . 1 115 115 LEU CG C 13 27.001 0.300 . . . . . . A 146 LEU CG . 34802 1 1340 . 1 . 1 115 115 LEU CD1 C 13 22.864 0.300 . . . . . . A 146 LEU CD1 . 34802 1 1341 . 1 . 1 115 115 LEU CD2 C 13 23.111 0.300 . . . . . . A 146 LEU CD2 . 34802 1 1342 . 1 . 1 115 115 LEU N N 15 125.524 0.300 . . . . . . A 146 LEU N . 34802 1 1343 . 1 . 1 116 116 LYS H H 1 8.470 0.020 . . . . . . A 147 LYS H . 34802 1 1344 . 1 . 1 116 116 LYS HA H 1 5.239 0.020 . . . . . . A 147 LYS HA . 34802 1 1345 . 1 . 1 116 116 LYS HB2 H 1 1.553 0.020 . . . . . . A 147 LYS HB2 . 34802 1 1346 . 1 . 1 116 116 LYS HB3 H 1 1.615 0.020 . . . . . . A 147 LYS HB3 . 34802 1 1347 . 1 . 1 116 116 LYS HG2 H 1 1.227 0.020 . . . . . . A 147 LYS HG2 . 34802 1 1348 . 1 . 1 116 116 LYS HD2 H 1 1.524 0.020 . . . . . . A 147 LYS HD2 . 34802 1 1349 . 1 . 1 116 116 LYS HD3 H 1 1.524 0.020 . . . . . . A 147 LYS HD3 . 34802 1 1350 . 1 . 1 116 116 LYS HE2 H 1 2.758 0.020 . . . . . . A 147 LYS HE2 . 34802 1 1351 . 1 . 1 116 116 LYS HE3 H 1 2.807 0.020 . . . . . . A 147 LYS HE3 . 34802 1 1352 . 1 . 1 116 116 LYS C C 13 174.400 0.300 . . . . . . A 147 LYS C . 34802 1 1353 . 1 . 1 116 116 LYS CA C 13 54.980 0.300 . . . . . . A 147 LYS CA . 34802 1 1354 . 1 . 1 116 116 LYS CB C 13 35.887 0.300 . . . . . . A 147 LYS CB . 34802 1 1355 . 1 . 1 116 116 LYS CG C 13 25.062 0.300 . . . . . . A 147 LYS CG . 34802 1 1356 . 1 . 1 116 116 LYS CD C 13 29.437 0.300 . . . . . . A 147 LYS CD . 34802 1 1357 . 1 . 1 116 116 LYS CE C 13 42.052 0.300 . . . . . . A 147 LYS CE . 34802 1 1358 . 1 . 1 116 116 LYS N N 15 119.756 0.300 . . . . . . A 147 LYS N . 34802 1 1359 . 1 . 1 117 117 TYR H H 1 9.368 0.020 . . . . . . A 148 TYR H . 34802 1 1360 . 1 . 1 117 117 TYR HA H 1 4.613 0.020 . . . . . . A 148 TYR HA . 34802 1 1361 . 1 . 1 117 117 TYR HB2 H 1 2.454 0.020 . . . . . . A 148 TYR HB2 . 34802 1 1362 . 1 . 1 117 117 TYR HB3 H 1 2.770 0.020 . . . . . . A 148 TYR HB3 . 34802 1 1363 . 1 . 1 117 117 TYR HD1 H 1 6.687 0.020 . . . . . . A 148 TYR HD1 . 34802 1 1364 . 1 . 1 117 117 TYR HD2 H 1 6.687 0.020 . . . . . . A 148 TYR HD2 . 34802 1 1365 . 1 . 1 117 117 TYR HE1 H 1 6.598 0.020 . . . . . . A 148 TYR HE1 . 34802 1 1366 . 1 . 1 117 117 TYR HE2 H 1 6.598 0.020 . . . . . . A 148 TYR HE2 . 34802 1 1367 . 1 . 1 117 117 TYR C C 13 172.799 0.300 . . . . . . A 148 TYR C . 34802 1 1368 . 1 . 1 117 117 TYR CA C 13 56.384 0.300 . . . . . . A 148 TYR CA . 34802 1 1369 . 1 . 1 117 117 TYR CB C 13 42.023 0.300 . . . . . . A 148 TYR CB . 34802 1 1370 . 1 . 1 117 117 TYR CD1 C 13 132.985 0.300 . . . . . . A 148 TYR CD1 . 34802 1 1371 . 1 . 1 117 117 TYR CD2 C 13 132.985 0.300 . . . . . . A 148 TYR CD2 . 34802 1 1372 . 1 . 1 117 117 TYR CE1 C 13 117.922 0.300 . . . . . . A 148 TYR CE1 . 34802 1 1373 . 1 . 1 117 117 TYR CE2 C 13 117.922 0.300 . . . . . . A 148 TYR CE2 . 34802 1 1374 . 1 . 1 117 117 TYR N N 15 124.531 0.300 . . . . . . A 148 TYR N . 34802 1 1375 . 1 . 1 118 118 SER H H 1 7.806 0.020 . . . . . . A 149 SER H . 34802 1 1376 . 1 . 1 118 118 SER HA H 1 4.805 0.020 . . . . . . A 149 SER HA . 34802 1 1377 . 1 . 1 118 118 SER HB2 H 1 3.489 0.020 . . . . . . A 149 SER HB2 . 34802 1 1378 . 1 . 1 118 118 SER HB3 H 1 3.519 0.020 . . . . . . A 149 SER HB3 . 34802 1 1379 . 1 . 1 118 118 SER C C 13 174.065 0.300 . . . . . . A 149 SER C . 34802 1 1380 . 1 . 1 118 118 SER CA C 13 55.380 0.300 . . . . . . A 149 SER CA . 34802 1 1381 . 1 . 1 118 118 SER CB C 13 63.730 0.300 . . . . . . A 149 SER CB . 34802 1 1382 . 1 . 1 118 118 SER N N 15 120.523 0.300 . . . . . . A 149 SER N . 34802 1 1383 . 1 . 1 119 119 MET H H 1 8.665 0.020 . . . . . . A 150 MET H . 34802 1 1384 . 1 . 1 119 119 MET HA H 1 4.250 0.020 . . . . . . A 150 MET HA . 34802 1 1385 . 1 . 1 119 119 MET HB2 H 1 2.120 0.020 . . . . . . A 150 MET HB2 . 34802 1 1386 . 1 . 1 119 119 MET HB3 H 1 2.189 0.020 . . . . . . A 150 MET HB3 . 34802 1 1387 . 1 . 1 119 119 MET HG2 H 1 1.634 0.020 . . . . . . A 150 MET HG2 . 34802 1 1388 . 1 . 1 119 119 MET HG3 H 1 1.710 0.020 . . . . . . A 150 MET HG3 . 34802 1 1389 . 1 . 1 119 119 MET HE1 H 1 1.372 0.020 . . . . . . A 150 MET HE1 . 34802 1 1390 . 1 . 1 119 119 MET HE2 H 1 1.372 0.020 . . . . . . A 150 MET HE2 . 34802 1 1391 . 1 . 1 119 119 MET HE3 H 1 1.372 0.020 . . . . . . A 150 MET HE3 . 34802 1 1392 . 1 . 1 119 119 MET C C 13 176.469 0.300 . . . . . . A 150 MET C . 34802 1 1393 . 1 . 1 119 119 MET CA C 13 56.453 0.300 . . . . . . A 150 MET CA . 34802 1 1394 . 1 . 1 119 119 MET CB C 13 33.630 0.300 . . . . . . A 150 MET CB . 34802 1 1395 . 1 . 1 119 119 MET CG C 13 30.442 0.300 . . . . . . A 150 MET CG . 34802 1 1396 . 1 . 1 119 119 MET CE C 13 17.029 0.300 . . . . . . A 150 MET CE . 34802 1 1397 . 1 . 1 119 119 MET N N 15 124.285 0.300 . . . . . . A 150 MET N . 34802 1 1398 . 1 . 1 120 120 ASN H H 1 8.165 0.020 . . . . . . A 151 ASN H . 34802 1 1399 . 1 . 1 120 120 ASN HA H 1 4.695 0.020 . . . . . . A 151 ASN HA . 34802 1 1400 . 1 . 1 120 120 ASN HB2 H 1 2.708 0.020 . . . . . . A 151 ASN HB2 . 34802 1 1401 . 1 . 1 120 120 ASN HB3 H 1 2.822 0.020 . . . . . . A 151 ASN HB3 . 34802 1 1402 . 1 . 1 120 120 ASN HD21 H 1 7.435 0.020 . . . . . . A 151 ASN HD21 . 34802 1 1403 . 1 . 1 120 120 ASN HD22 H 1 6.956 0.020 . . . . . . A 151 ASN HD22 . 34802 1 1404 . 1 . 1 120 120 ASN C C 13 175.124 0.300 . . . . . . A 151 ASN C . 34802 1 1405 . 1 . 1 120 120 ASN CA C 13 53.291 0.300 . . . . . . A 151 ASN CA . 34802 1 1406 . 1 . 1 120 120 ASN CB C 13 38.739 0.300 . . . . . . A 151 ASN CB . 34802 1 1407 . 1 . 1 120 120 ASN N N 15 117.116 0.300 . . . . . . A 151 ASN N . 34802 1 1408 . 1 . 1 120 120 ASN ND2 N 15 112.977 0.300 . . . . . . A 151 ASN ND2 . 34802 1 1409 . 1 . 1 121 121 LYS HA H 1 4.207 0.020 . . . . . . A 152 LYS HA . 34802 1 1410 . 1 . 1 121 121 LYS HB2 H 1 1.676 0.020 . . . . . . A 152 LYS HB2 . 34802 1 1411 . 1 . 1 121 121 LYS HB3 H 1 1.803 0.020 . . . . . . A 152 LYS HB3 . 34802 1 1412 . 1 . 1 121 121 LYS HG2 H 1 1.365 0.020 . . . . . . A 152 LYS HG2 . 34802 1 1413 . 1 . 1 121 121 LYS HG3 H 1 1.410 0.020 . . . . . . A 152 LYS HG3 . 34802 1 1414 . 1 . 1 121 121 LYS HD2 H 1 1.563 0.020 . . . . . . A 152 LYS HD2 . 34802 1 1415 . 1 . 1 121 121 LYS HD3 H 1 1.563 0.020 . . . . . . A 152 LYS HD3 . 34802 1 1416 . 1 . 1 121 121 LYS HE2 H 1 2.941 0.020 . . . . . . A 152 LYS HE2 . 34802 1 1417 . 1 . 1 121 121 LYS HE3 H 1 2.941 0.020 . . . . . . A 152 LYS HE3 . 34802 1 1418 . 1 . 1 121 121 LYS C C 13 176.907 0.300 . . . . . . A 152 LYS C . 34802 1 1419 . 1 . 1 121 121 LYS CA C 13 56.490 0.300 . . . . . . A 152 LYS CA . 34802 1 1420 . 1 . 1 121 121 LYS CB C 13 33.017 0.300 . . . . . . A 152 LYS CB . 34802 1 1421 . 1 . 1 121 121 LYS CG C 13 24.811 0.300 . . . . . . A 152 LYS CG . 34802 1 1422 . 1 . 1 121 121 LYS CD C 13 29.114 0.300 . . . . . . A 152 LYS CD . 34802 1 1423 . 1 . 1 121 121 LYS CE C 13 41.963 0.300 . . . . . . A 152 LYS CE . 34802 1 1424 . 1 . 1 122 122 GLY H H 1 8.314 0.020 . . . . . . A 153 GLY H . 34802 1 1425 . 1 . 1 122 122 GLY HA2 H 1 3.862 0.020 . . . . . . A 153 GLY HA2 . 34802 1 1426 . 1 . 1 122 122 GLY HA3 H 1 3.894 0.020 . . . . . . A 153 GLY HA3 . 34802 1 1427 . 1 . 1 122 122 GLY C C 13 173.612 0.300 . . . . . . A 153 GLY C . 34802 1 1428 . 1 . 1 122 122 GLY CA C 13 45.426 0.300 . . . . . . A 153 GLY CA . 34802 1 1429 . 1 . 1 122 122 GLY N N 15 108.829 0.300 . . . . . . A 153 GLY N . 34802 1 1430 . 1 . 1 123 123 ASP H H 1 7.890 0.020 . . . . . . A 154 ASP H . 34802 1 1431 . 1 . 1 123 123 ASP HA H 1 4.661 0.020 . . . . . . A 154 ASP HA . 34802 1 1432 . 1 . 1 123 123 ASP HB2 H 1 2.490 0.020 . . . . . . A 154 ASP HB2 . 34802 1 1433 . 1 . 1 123 123 ASP HB3 H 1 2.613 0.020 . . . . . . A 154 ASP HB3 . 34802 1 1434 . 1 . 1 123 123 ASP C C 13 176.172 0.300 . . . . . . A 154 ASP C . 34802 1 1435 . 1 . 1 123 123 ASP CA C 13 53.785 0.300 . . . . . . A 154 ASP CA . 34802 1 1436 . 1 . 1 123 123 ASP CB C 13 41.638 0.300 . . . . . . A 154 ASP CB . 34802 1 1437 . 1 . 1 123 123 ASP N N 15 119.142 0.300 . . . . . . A 154 ASP N . 34802 1 1438 . 1 . 1 124 124 VAL H H 1 8.193 0.020 . . . . . . A 155 VAL H . 34802 1 1439 . 1 . 1 124 124 VAL HA H 1 4.133 0.020 . . . . . . A 155 VAL HA . 34802 1 1440 . 1 . 1 124 124 VAL HB H 1 2.028 0.020 . . . . . . A 155 VAL HB . 34802 1 1441 . 1 . 1 124 124 VAL HG11 H 1 0.871 0.020 . . . . . . A 155 VAL HG11 . 34802 1 1442 . 1 . 1 124 124 VAL HG12 H 1 0.871 0.020 . . . . . . A 155 VAL HG12 . 34802 1 1443 . 1 . 1 124 124 VAL HG13 H 1 0.871 0.020 . . . . . . A 155 VAL HG13 . 34802 1 1444 . 1 . 1 124 124 VAL HG21 H 1 0.864 0.020 . . . . . . A 155 VAL HG21 . 34802 1 1445 . 1 . 1 124 124 VAL HG22 H 1 0.864 0.020 . . . . . . A 155 VAL HG22 . 34802 1 1446 . 1 . 1 124 124 VAL HG23 H 1 0.864 0.020 . . . . . . A 155 VAL HG23 . 34802 1 1447 . 1 . 1 124 124 VAL C C 13 176.150 0.300 . . . . . . A 155 VAL C . 34802 1 1448 . 1 . 1 124 124 VAL CA C 13 62.376 0.300 . . . . . . A 155 VAL CA . 34802 1 1449 . 1 . 1 124 124 VAL CB C 13 32.723 0.300 . . . . . . A 155 VAL CB . 34802 1 1450 . 1 . 1 124 124 VAL CG1 C 13 20.915 0.300 . . . . . . A 155 VAL CG1 . 34802 1 1451 . 1 . 1 124 124 VAL CG2 C 13 21.223 0.300 . . . . . . A 155 VAL CG2 . 34802 1 1452 . 1 . 1 124 124 VAL N N 15 119.587 0.300 . . . . . . A 155 VAL N . 34802 1 1453 . 1 . 1 125 125 GLU H H 1 8.467 0.020 . . . . . . A 156 GLU H . 34802 1 1454 . 1 . 1 125 125 GLU HA H 1 4.254 0.020 . . . . . . A 156 GLU HA . 34802 1 1455 . 1 . 1 125 125 GLU HB2 H 1 1.862 0.020 . . . . . . A 156 GLU HB2 . 34802 1 1456 . 1 . 1 125 125 GLU HB3 H 1 1.958 0.020 . . . . . . A 156 GLU HB3 . 34802 1 1457 . 1 . 1 125 125 GLU HG2 H 1 2.159 0.020 . . . . . . A 156 GLU HG2 . 34802 1 1458 . 1 . 1 125 125 GLU HG3 H 1 2.203 0.020 . . . . . . A 156 GLU HG3 . 34802 1 1459 . 1 . 1 125 125 GLU C C 13 176.161 0.300 . . . . . . A 156 GLU C . 34802 1 1460 . 1 . 1 125 125 GLU CA C 13 56.183 0.300 . . . . . . A 156 GLU CA . 34802 1 1461 . 1 . 1 125 125 GLU CB C 13 30.352 0.300 . . . . . . A 156 GLU CB . 34802 1 1462 . 1 . 1 125 125 GLU CG C 13 36.221 0.300 . . . . . . A 156 GLU CG . 34802 1 1463 . 1 . 1 125 125 GLU N N 15 124.103 0.300 . . . . . . A 156 GLU N . 34802 1 1464 . 1 . 1 126 126 ALA H H 1 8.313 0.020 . . . . . . A 157 ALA H . 34802 1 1465 . 1 . 1 126 126 ALA HA H 1 4.287 0.020 . . . . . . A 157 ALA HA . 34802 1 1466 . 1 . 1 126 126 ALA HB1 H 1 1.338 0.020 . . . . . . A 157 ALA HB1 . 34802 1 1467 . 1 . 1 126 126 ALA HB2 H 1 1.338 0.020 . . . . . . A 157 ALA HB2 . 34802 1 1468 . 1 . 1 126 126 ALA HB3 H 1 1.338 0.020 . . . . . . A 157 ALA HB3 . 34802 1 1469 . 1 . 1 126 126 ALA C C 13 177.753 0.300 . . . . . . A 157 ALA C . 34802 1 1470 . 1 . 1 126 126 ALA CA C 13 52.392 0.300 . . . . . . A 157 ALA CA . 34802 1 1471 . 1 . 1 126 126 ALA CB C 13 19.093 0.300 . . . . . . A 157 ALA CB . 34802 1 1472 . 1 . 1 126 126 ALA N N 15 125.061 0.300 . . . . . . A 157 ALA N . 34802 1 1473 . 1 . 1 127 127 GLN H H 1 8.356 0.020 . . . . . . A 158 GLN H . 34802 1 1474 . 1 . 1 127 127 GLN HA H 1 4.291 0.020 . . . . . . A 158 GLN HA . 34802 1 1475 . 1 . 1 127 127 GLN HB2 H 1 1.963 0.020 . . . . . . A 158 GLN HB2 . 34802 1 1476 . 1 . 1 127 127 GLN HB3 H 1 2.342 0.020 . . . . . . A 158 GLN HB3 . 34802 1 1477 . 1 . 1 127 127 GLN C C 13 176.626 0.300 . . . . . . A 158 GLN C . 34802 1 1478 . 1 . 1 127 127 GLN CA C 13 55.593 0.300 . . . . . . A 158 GLN CA . 34802 1 1479 . 1 . 1 127 127 GLN CB C 13 29.485 0.300 . . . . . . A 158 GLN CB . 34802 1 1480 . 1 . 1 127 127 GLN CG C 13 33.810 0.300 . . . . . . A 158 GLN CG . 34802 1 1481 . 1 . 1 127 127 GLN N N 15 119.279 0.300 . . . . . . A 158 GLN N . 34802 1 1482 . 1 . 1 133 133 ARG H H 1 7.863 0.020 . . . . . . A 164 ARG H . 34802 1 1483 . 1 . 1 133 133 ARG HA H 1 4.745 0.020 . . . . . . A 164 ARG HA . 34802 1 1484 . 1 . 1 133 133 ARG C C 13 180.906 0.300 . . . . . . A 164 ARG C . 34802 1 1485 . 1 . 1 133 133 ARG CA C 13 57.414 0.300 . . . . . . A 164 ARG CA . 34802 1 1486 . 1 . 1 133 133 ARG CB C 13 31.378 0.300 . . . . . . A 164 ARG CB . 34802 1 1487 . 1 . 1 133 133 ARG N N 15 125.730 0.300 . . . . . . A 164 ARG N . 34802 1 1488 . 2 . 2 1 1 EU0 H2 H 1 6.647 0.000 . . . . . . B 206 EU0 H2 . 34802 1 1489 . 2 . 2 1 1 EU0 HA H 1 4.571 0.000 . . . . . . B 206 EU0 HA . 34802 1 1490 . 2 . 2 1 1 EU0 HB H 1 2.082 0.001 . . . . . . B 206 EU0 HB . 34802 1 1491 . 2 . 2 1 1 EU0 QG1 H 1 0.896 0.000 . . . . . . B 206 EU0 QG1 . 34802 1 1492 . 2 . 2 1 1 EU0 QG2 H 1 1.000 0.001 . . . . . . B 206 EU0 QG2 . 34802 1 1493 . 2 . 2 2 2 HYP HA H 1 5.005 0.000 . . . . . . B 207 HYP HA . 34802 1 1494 . 2 . 2 2 2 HYP HB2 H 1 1.951 0.004 . . . . . . B 207 HYP HB2 . 34802 1 1495 . 2 . 2 2 2 HYP HB3 H 1 2.489 0.001 . . . . . . B 207 HYP HB3 . 34802 1 1496 . 2 . 2 2 2 HYP HD2 H 1 3.678 0.001 . . . . . . B 207 HYP HD2 . 34802 1 1497 . 2 . 2 2 2 HYP HD3 H 1 3.936 0.000 . . . . . . B 207 HYP HD3 . 34802 1 1498 . 2 . 2 2 2 HYP HG2 H 1 4.568 0.000 . . . . . . B 207 HYP HG2 . 34802 1 1499 . 2 . 2 3 3 ILE H H 1 8.653 0.000 . . . . . . B 208 ILE H . 34802 1 1500 . 2 . 2 3 3 ILE HA H 1 5.437 0.000 . . . . . . B 208 ILE HA . 34802 1 1501 . 2 . 2 3 3 ILE HB H 1 1.612 0.002 . . . . . . B 208 ILE HB . 34802 1 1502 . 2 . 2 3 3 ILE HG12 H 1 0.823 0.003 . . . . . . B 208 ILE HG12 . 34802 1 1503 . 2 . 2 3 3 ILE HG13 H 1 1.467 0.004 . . . . . . B 208 ILE HG13 . 34802 1 1504 . 2 . 2 3 3 ILE HG21 H 1 0.959 0.002 . . . . . . B 208 ILE HG21 . 34802 1 1505 . 2 . 2 3 3 ILE HG22 H 1 0.959 0.002 . . . . . . B 208 ILE HG22 . 34802 1 1506 . 2 . 2 3 3 ILE HG23 H 1 0.959 0.002 . . . . . . B 208 ILE HG23 . 34802 1 1507 . 2 . 2 3 3 ILE HD11 H 1 0.662 0.002 . . . . . . B 208 ILE HD11 . 34802 1 1508 . 2 . 2 3 3 ILE HD12 H 1 0.662 0.002 . . . . . . B 208 ILE HD12 . 34802 1 1509 . 2 . 2 3 3 ILE HD13 H 1 0.662 0.002 . . . . . . B 208 ILE HD13 . 34802 1 1510 . 2 . 2 4 4 THR H H 1 8.398 0.002 . . . . . . B 209 THR H . 34802 1 1511 . 2 . 2 4 4 THR HA H 1 4.731 0.000 . . . . . . B 209 THR HA . 34802 1 1512 . 2 . 2 4 4 THR HB H 1 3.978 0.000 . . . . . . B 209 THR HB . 34802 1 1513 . 2 . 2 4 4 THR HG21 H 1 1.110 0.003 . . . . . . B 209 THR HG21 . 34802 1 1514 . 2 . 2 4 4 THR HG22 H 1 1.110 0.003 . . . . . . B 209 THR HG22 . 34802 1 1515 . 2 . 2 4 4 THR HG23 H 1 1.110 0.003 . . . . . . B 209 THR HG23 . 34802 1 1516 . 2 . 2 5 5 TYR H H 1 8.706 0.001 . . . . . . B 210 TYR H . 34802 1 1517 . 2 . 2 5 5 TYR HA H 1 5.993 0.001 . . . . . . B 210 TYR HA . 34802 1 1518 . 2 . 2 5 5 TYR HB2 H 1 2.842 0.006 . . . . . . B 210 TYR HB2 . 34802 1 1519 . 2 . 2 5 5 TYR HB3 H 1 3.101 0.006 . . . . . . B 210 TYR HB3 . 34802 1 1520 . 2 . 2 5 5 TYR HD1 H 1 7.054 0.001 . . . . . . B 210 TYR HD1 . 34802 1 1521 . 2 . 2 5 5 TYR HD2 H 1 7.054 0.001 . . . . . . B 210 TYR HD2 . 34802 1 1522 . 2 . 2 5 5 TYR HE1 H 1 6.770 0.002 . . . . . . B 210 TYR HE1 . 34802 1 1523 . 2 . 2 5 5 TYR HE2 H 1 6.770 0.002 . . . . . . B 210 TYR HE2 . 34802 1 1524 . 2 . 2 6 6 LE1 HA H 1 4.476 0.000 . . . . . . B 211 LE1 HA . 34802 1 1525 . 2 . 2 6 6 LE1 HN H 1 9.277 0.002 . . . . . . B 211 LE1 HN . 34802 1 1526 . 2 . 2 6 6 LE1 H8 H 1 0.935 0.002 . . . . . . B 211 LE1 QG1 . 34802 1 1527 . 2 . 2 6 6 LE1 H8A H 1 0.935 0.002 . . . . . . B 211 LE1 QG1 . 34802 1 1528 . 2 . 2 6 6 LE1 H8B H 1 0.935 0.002 . . . . . . B 211 LE1 QG1 . 34802 1 1529 . 2 . 2 6 6 LE1 H9 H 1 1.279 0.000 . . . . . . B 211 LE1 QG2 . 34802 1 1530 . 2 . 2 6 6 LE1 H9A H 1 1.279 0.000 . . . . . . B 211 LE1 QG2 . 34802 1 1531 . 2 . 2 6 6 LE1 H9B H 1 1.279 0.000 . . . . . . B 211 LE1 QG2 . 34802 1 1532 . 2 . 2 7 7 ASN H H 1 7.829 0.000 . . . . . . B 212 ASN H . 34802 1 1533 . 2 . 2 7 7 ASN HA H 1 4.905 0.000 . . . . . . B 212 ASN HA . 34802 1 1534 . 2 . 2 7 7 ASN HB2 H 1 2.460 0.000 . . . . . . B 212 ASN HB2 . 34802 1 1535 . 2 . 2 7 7 ASN HB3 H 1 3.102 0.000 . . . . . . B 212 ASN HB3 . 34802 1 1536 . 2 . 2 7 7 ASN HD21 H 1 7.809 0.000 . . . . . . B 212 ASN HD21 . 34802 1 1537 . 2 . 2 7 7 ASN HD22 H 1 6.962 0.002 . . . . . . B 212 ASN HD22 . 34802 1 1538 . 2 . 2 8 8 ARG H H 1 8.558 0.000 . . . . . . B 213 ARG H . 34802 1 1539 . 2 . 2 8 8 ARG HA H 1 3.921 0.000 . . . . . . B 213 ARG HA . 34802 1 1540 . 2 . 2 8 8 ARG HB2 H 1 1.737 0.000 . . . . . . B 213 ARG HB2 . 34802 1 1541 . 2 . 2 8 8 ARG HB3 H 1 1.854 0.000 . . . . . . B 213 ARG HB3 . 34802 1 1542 . 2 . 2 8 8 ARG HG2 H 1 1.444 0.001 . . . . . . B 213 ARG HG2 . 34802 1 1543 . 2 . 2 8 8 ARG HG3 H 1 1.596 0.000 . . . . . . B 213 ARG HG3 . 34802 1 1544 . 2 . 2 8 8 ARG HD2 H 1 3.116 0.002 . . . . . . B 213 ARG HD2 . 34802 1 1545 . 2 . 2 8 8 ARG HD3 H 1 3.116 0.002 . . . . . . B 213 ARG HD3 . 34802 1 1546 . 2 . 2 9 9 DAB HA H 1 4.356 0.000 . . . . . . B 214 DAB HA . 34802 1 1547 . 2 . 2 9 9 DAB HB2 H 1 2.355 0.000 . . . . . . B 214 DAB HB2 . 34802 1 1548 . 2 . 2 9 9 DAB HB3 H 1 2.623 0.000 . . . . . . B 214 DAB HB3 . 34802 1 1549 . 2 . 2 9 9 DAB HG2 H 1 3.144 0.000 . . . . . . B 214 DAB HG2 . 34802 1 1550 . 2 . 2 9 9 DAB HG3 H 1 3.215 0.000 . . . . . . B 214 DAB HG3 . 34802 1 1551 . 2 . 2 10 10 THR H H 1 8.476 0.000 . . . . . . B 215 THR H . 34802 1 1552 . 2 . 2 10 10 THR HA H 1 4.402 0.000 . . . . . . B 215 THR HA . 34802 1 1553 . 2 . 2 10 10 THR HB H 1 4.356 0.003 . . . . . . B 215 THR HB . 34802 1 1554 . 2 . 2 10 10 THR HG21 H 1 1.251 0.000 . . . . . . B 215 THR HG21 . 34802 1 1555 . 2 . 2 10 10 THR HG22 H 1 1.251 0.000 . . . . . . B 215 THR HG22 . 34802 1 1556 . 2 . 2 10 10 THR HG23 H 1 1.251 0.000 . . . . . . B 215 THR HG23 . 34802 1 1557 . 2 . 2 11 11 4FO H H 1 8.356 0.121 . . . . . . B 216 4FO H . 34802 1 1558 . 2 . 2 11 11 4FO HA H 1 4.438 0.001 . . . . . . B 216 4FO HA . 34802 1 1559 . 2 . 2 11 11 4FO HB2 H 1 2.085 0.005 . . . . . . B 216 4FO HB2 . 34802 1 1560 . 2 . 2 11 11 4FO HB3 H 1 2.201 0.007 . . . . . . B 216 4FO HB3 . 34802 1 1561 . 2 . 2 11 11 4FO HG2 H 1 2.987 0.004 . . . . . . B 216 4FO HG2 . 34802 1 1562 . 2 . 2 11 11 4FO HG3 H 1 3.095 0.003 . . . . . . B 216 4FO HG3 . 34802 1 1563 . 2 . 2 12 12 LYS H H 1 7.845 0.001 . . . . . . B 217 LYS H . 34802 1 1564 . 2 . 2 12 12 LYS HA H 1 4.445 0.003 . . . . . . B 217 LYS HA . 34802 1 1565 . 2 . 2 12 12 LYS HB2 H 1 1.711 0.000 . . . . . . B 217 LYS HB2 . 34802 1 1566 . 2 . 2 12 12 LYS HB3 H 1 1.796 0.000 . . . . . . B 217 LYS HB3 . 34802 1 1567 . 2 . 2 12 12 LYS HG2 H 1 1.327 0.001 . . . . . . B 217 LYS HG2 . 34802 1 1568 . 2 . 2 12 12 LYS HG3 H 1 1.399 0.001 . . . . . . B 217 LYS HG3 . 34802 1 1569 . 2 . 2 12 12 LYS HD2 H 1 1.653 0.003 . . . . . . B 217 LYS HD2 . 34802 1 1570 . 2 . 2 12 12 LYS HD3 H 1 1.653 0.003 . . . . . . B 217 LYS HD3 . 34802 1 1571 . 2 . 2 12 12 LYS HE2 H 1 2.986 0.004 . . . . . . B 217 LYS HE2 . 34802 1 1572 . 2 . 2 12 12 LYS HE3 H 1 2.986 0.004 . . . . . . B 217 LYS HE3 . 34802 1 1573 . 2 . 2 13 13 CYS H H 1 7.836 0.003 . . . . . . B 218 CYS H . 34802 1 1574 . 2 . 2 13 13 CYS HA H 1 5.684 0.002 . . . . . . B 218 CYS HA . 34802 1 1575 . 2 . 2 13 13 CYS HB2 H 1 2.594 0.000 . . . . . . B 218 CYS HB2 . 34802 1 1576 . 2 . 2 13 13 CYS HB3 H 1 2.896 0.000 . . . . . . B 218 CYS HB3 . 34802 1 1577 . 2 . 2 14 14 DAB H H 1 9.326 0.000 . . . . . . B 219 DAB H . 34802 1 1578 . 2 . 2 14 14 DAB HA H 1 4.663 0.000 . . . . . . B 219 DAB HA . 34802 1 1579 . 2 . 2 14 14 DAB HB2 H 1 2.024 0.001 . . . . . . B 219 DAB HB2 . 34802 1 1580 . 2 . 2 14 14 DAB HB3 H 1 2.129 0.000 . . . . . . B 219 DAB HB3 . 34802 1 1581 . 2 . 2 14 14 DAB HG2 H 1 2.966 0.003 . . . . . . B 219 DAB QG . 34802 1 1582 . 2 . 2 14 14 DAB HG3 H 1 2.966 0.003 . . . . . . B 219 DAB QG . 34802 1 1583 . 2 . 2 15 15 ARG H H 1 7.834 0.000 . . . . . . B 220 ARG H . 34802 1 1584 . 2 . 2 15 15 ARG HA H 1 4.905 0.000 . . . . . . B 220 ARG HA . 34802 1 1585 . 2 . 2 15 15 ARG HB2 H 1 1.700 0.004 . . . . . . B 220 ARG HB2 . 34802 1 1586 . 2 . 2 15 15 ARG HB3 H 1 1.700 0.004 . . . . . . B 220 ARG HB3 . 34802 1 1587 . 2 . 2 15 15 ARG HG2 H 1 1.618 0.004 . . . . . . B 220 ARG HG2 . 34802 1 1588 . 2 . 2 15 15 ARG HG3 H 1 1.618 0.004 . . . . . . B 220 ARG HG3 . 34802 1 1589 . 2 . 2 15 15 ARG HD2 H 1 3.181 0.003 . . . . . . B 220 ARG HD2 . 34802 1 1590 . 2 . 2 15 15 ARG HD3 H 1 3.181 0.003 . . . . . . B 220 ARG HD3 . 34802 1 1591 . 2 . 2 16 16 TYR H H 1 8.212 0.002 . . . . . . B 221 TYR H . 34802 1 1592 . 2 . 2 16 16 TYR HA H 1 4.365 0.001 . . . . . . B 221 TYR HA . 34802 1 1593 . 2 . 2 16 16 TYR HB2 H 1 2.964 0.002 . . . . . . B 221 TYR HB2 . 34802 1 1594 . 2 . 2 16 16 TYR HB3 H 1 3.174 0.003 . . . . . . B 221 TYR HB3 . 34802 1 1595 . 2 . 2 16 16 TYR HD1 H 1 7.104 0.001 . . . . . . B 221 TYR HD1 . 34802 1 1596 . 2 . 2 16 16 TYR HD2 H 1 7.104 0.001 . . . . . . B 221 TYR HD2 . 34802 1 1597 . 2 . 2 16 16 TYR HE1 H 1 6.753 0.000 . . . . . . B 221 TYR HE1 . 34802 1 1598 . 2 . 2 16 16 TYR HE2 H 1 6.753 0.000 . . . . . . B 221 TYR HE2 . 34802 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 34802 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 H #INAME 2 HC #INAME 3 C #SPECTRUM C13NOESY H HC C 1 4.030 4.301 55.973 1 T 2.257e+04 0.00e+00 a 0 - - - 2 1.967 4.322 55.772 1 T 8.133e+04 0.00e+00 a 0 - - - 3 1.925 4.354 55.993 1 T 6.266e+04 0.00e+00 a 0 - - - 4 1.643 4.379 56.025 1 T 2.811e+04 0.00e+00 a 0 - - - 5 1.599 4.342 55.908 1 T 5.796e+04 0.00e+00 a 0 - - - 6 1.581 4.329 55.878 1 T 6.063e+04 0.00e+00 a 0 - - - 7 1.339 4.354 56.024 1 T 7.017e+04 0.00e+00 a 0 - - - 8 1.344 4.330 55.927 1 T 7.976e+04 0.00e+00 a 0 - - - 9 4.634 4.304 56.177 1 T 2.101e+04 0.00e+00 a 0 - - - 10 8.232 4.351 55.906 1 T 2.825e+04 0.00e+00 a 0 - - - 11 8.242 4.324 55.810 1 T 2.202e+04 0.00e+00 a 0 - - - 12 7.558 4.349 55.974 1 T 3.670e+04 0.00e+00 a 0 - - - 13 7.554 4.332 55.810 1 T 3.181e+04 0.00e+00 a 0 - - - 14 4.582 1.417 18.198 1 T 2.213e+04 0.00e+00 a 0 - - - 15 4.109 1.418 18.313 1 T 1.939e+05 0.00e+00 a 0 - - - 16 1.338 1.820 37.889 1 T 3.482e+04 0.00e+00 a 0 - - - 18 0.775 1.812 38.013 1 T 4.853e+04 0.00e+00 a 0 - - - 19 7.343 1.816 37.907 1 T 1.854e+04 0.00e+00 a 0 - - - 20 1.370 5.402 50.284 1 T 8.116e+04 0.00e+00 a 0 - - - 21 1.171 5.405 50.227 1 T 2.155e+04 0.00e+00 a 0 - - - 22 0.850 5.404 50.312 1 T 3.805e+04 0.00e+00 a 0 - - - 23 0.846 3.561 45.069 1 T 3.322e+04 0.00e+00 a 0 - - - 24 0.847 3.541 45.079 1 T 3.096e+04 0.00e+00 a 0 - - - 25 4.280 3.585 45.196 1 T 8.913e+04 0.00e+00 a 0 - - - 26 3.913 3.605 45.403 1 T 2.723e+04 0.00e+00 a 0 - - - 27 9.064 3.549 45.159 1 T 2.857e+04 0.00e+00 a 0 - - - 28 9.013 3.581 45.255 1 T 3.069e+04 0.00e+00 a 0 - - - 29 5.153 3.537 45.224 1 T 5.906e+04 0.00e+00 a 0 - - - 31 4.970 3.566 45.217 1 T 2.197e+04 0.00e+00 a 0 - - - 32 1.800 2.205 34.269 1 T 4.569e+04 0.00e+00 a 0 - - - 33 4.528 2.188 33.756 1 T 7.382e+04 0.00e+00 a 0 - - - 34 4.324 2.195 33.786 1 T 3.506e+04 0.00e+00 a 0 - - - 36 1.931 3.470 50.233 1 T 3.623e+04 0.00e+00 a 0 - - - 37 1.926 3.448 50.239 1 T 4.151e+04 0.00e+00 a 0 - - - 39 1.412 3.455 50.246 1 T 3.530e+04 0.00e+00 a 0 - - - 41 1.609 1.948 31.563 1 T 1.500e+05 0.00e+00 a 0 - - - 42 4.366 1.963 31.587 1 T 4.875e+04 0.00e+00 a 0 - - - 43 1.457 4.205 70.225 1 T 3.314e+04 0.00e+00 a 0 - - - 44 1.102 4.210 70.247 1 T 1.236e+05 0.00e+00 a 0 - - - 45 0.802 4.205 70.232 1 T 4.009e+04 0.00e+00 a 0 - - - 46 7.405 4.204 70.233 1 T 2.267e+04 0.00e+00 a 0 - - - 47 2.333 4.406 63.838 1 T 8.683e+04 0.00e+00 a 0 - - - 48 2.031 4.410 63.491 1 T 5.553e+04 0.00e+00 a 0 - - - 49 1.971 4.406 63.606 1 T 5.537e+04 0.00e+00 a 0 - - - 50 4.705 4.410 63.719 1 T 1.944e+04 0.00e+00 a 0 - - - 51 1.053 1.435 28.075 1 T 4.622e+04 0.00e+00 a 0 - - - 52 1.021 1.488 28.103 1 T 1.913e+05 0.00e+00 a 0 - - - 53 4.549 1.485 27.635 1 T 2.534e+04 0.00e+00 a 0 - - - 54 3.016 1.462 28.082 1 T 3.154e+04 0.00e+00 a 0 - - - 55 2.176 1.492 27.665 1 T 2.901e+04 0.00e+00 a 0 - - - 56 1.949 1.443 28.006 1 T 2.886e+04 0.00e+00 a 0 - - - 57 8.436 1.464 27.809 1 T 1.868e+04 0.00e+00 a 0 - - - 58 4.345 1.590 29.128 1 T 3.076e+04 0.00e+00 a 0 - - - 59 4.285 1.614 29.198 1 T 2.604e+04 0.00e+00 a 0 - - - 60 2.939 1.616 29.055 1 T 1.541e+05 0.00e+00 a 0 - - - 61 4.531 2.624 34.789 1 T 2.337e+04 0.00e+00 a 0 - - - 62 4.510 2.602 34.776 1 T 2.837e+04 0.00e+00 a 0 - - - 63 4.506 2.647 34.648 1 T 2.649e+04 0.00e+00 a 0 - - - 64 8.999 2.635 34.764 1 T 2.714e+04 0.00e+00 a 0 - - - 65 9.005 2.599 34.779 1 T 2.777e+04 0.00e+00 a 0 - - - 66 3.222 0.655 25.886 1 T 2.965e+04 0.00e+00 a 0 - - - 67 2.527 0.656 25.902 1 T 4.558e+04 0.00e+00 a 0 - - - 68 1.418 0.656 25.833 1 T 1.437e+05 0.00e+00 a 0 - - - 69 1.130 0.629 25.461 1 T 4.163e+04 0.00e+00 a 0 - - - 70 9.268 0.656 25.918 1 T 2.740e+04 0.00e+00 a 0 - - - 71 5.456 0.654 25.901 1 T 4.683e+04 0.00e+00 a 0 - - - 72 3.936 2.036 27.581 1 T 4.960e+04 0.00e+00 a 0 - - - 73 3.669 2.047 27.476 1 T 4.392e+04 0.00e+00 a 0 - - - 74 1.351 1.910 33.449 1 T 3.476e+04 0.00e+00 a 0 - - - 75 4.627 1.845 33.917 1 T 2.363e+04 0.00e+00 a 0 - - - 76 2.412 1.853 33.799 1 T 5.203e+04 0.00e+00 a 0 - - - 77 2.255 1.945 33.209 1 T 1.756e+05 0.00e+00 a 0 - - - 78 2.222 1.909 33.284 1 T 1.504e+05 0.00e+00 a 0 - - - 79 2.175 1.861 33.630 1 T 1.351e+05 0.00e+00 a 0 - - - 80 5.276 1.854 33.915 1 T 2.035e+04 0.00e+00 a 0 - - - 81 5.248 1.883 33.831 1 T 2.249e+04 0.00e+00 a 0 - - - 82 4.987 1.902 33.805 1 T 1.951e+04 0.00e+00 a 0 - - - 85 8.553 3.907 71.330 1 T 4.835e+04 0.00e+00 a 0 - - - 86 2.045 3.095 43.103 1 T 4.251e+04 0.00e+00 a 0 - - - 87 1.704 3.152 43.343 1 T 2.114e+05 0.00e+00 a 0 - - - 88 1.550 3.083 43.354 1 T 2.427e+05 0.00e+00 a 0 - - - 89 4.349 3.146 43.437 1 T 2.029e+04 0.00e+00 a 0 - - - 90 4.059 3.150 43.336 1 T 4.778e+04 0.00e+00 a 0 - - - 91 3.686 3.146 43.361 1 T 4.526e+04 0.00e+00 a 0 - - - 92 3.574 3.160 43.410 1 T 5.202e+04 0.00e+00 a 0 - - - 93 3.603 3.085 43.235 1 T 3.981e+04 0.00e+00 a 0 - - - 94 3.457 3.149 43.401 1 T 6.526e+04 0.00e+00 a 0 - - - 95 4.346 1.560 31.894 1 T 1.999e+04 0.00e+00 a 0 - - - 96 1.960 1.574 31.866 1 T 1.169e+05 0.00e+00 a 0 - - - 97 7.580 1.574 31.983 1 T 2.324e+04 0.00e+00 a 0 - - - 98 1.920 5.351 54.662 1 T 2.708e+04 0.00e+00 a 0 - - - 99 1.914 5.337 54.663 1 T 2.985e+04 0.00e+00 a 0 - - - 100 1.737 5.351 54.624 1 T 3.081e+04 0.00e+00 a 0 - - - 101 1.724 5.338 54.612 1 T 3.294e+04 0.00e+00 a 0 - - - 102 1.254 5.351 54.674 1 T 2.031e+04 0.00e+00 a 0 - - - 103 1.230 5.340 54.690 1 T 2.209e+04 0.00e+00 a 0 - - - 104 1.233 5.321 54.617 1 T 2.714e+04 0.00e+00 a 0 - - - 105 0.687 5.352 54.467 1 T 2.570e+04 0.00e+00 a 0 - - - 106 8.051 5.340 54.506 1 T 4.258e+04 0.00e+00 a 0 - - - 107 2.089 2.429 33.712 1 T 2.526e+04 0.00e+00 a 0 - - - 108 2.099 2.409 33.528 1 T 3.980e+04 0.00e+00 a 0 - - - 109 1.971 2.389 33.738 1 T 6.690e+04 0.00e+00 a 0 - - - 110 0.856 2.352 33.893 1 T 2.042e+04 0.00e+00 a 0 - - - 111 4.462 2.379 33.758 1 T 3.283e+04 0.00e+00 a 0 - - - 112 4.305 2.348 33.899 1 T 3.944e+04 0.00e+00 a 0 - - - 113 4.269 3.741 45.785 1 T 1.479e+05 0.00e+00 a 0 - - - 114 4.238 3.757 45.723 1 T 1.662e+05 0.00e+00 a 0 - - - 115 4.100 3.733 45.750 1 T 1.255e+05 0.00e+00 a 0 - - - 116 8.826 3.729 45.864 1 T 2.131e+04 0.00e+00 a 0 - - - 117 8.757 3.733 45.504 1 T 2.214e+04 0.00e+00 a 0 - - - 119 8.288 3.735 45.686 1 T 3.270e+04 0.00e+00 a 0 - - - 120 7.329 3.759 45.680 1 T 2.298e+04 0.00e+00 a 0 - - - 121 1.919 3.820 64.332 1 T 2.178e+04 0.00e+00 a 0 - - - 122 4.450 3.836 63.883 1 T 8.537e+04 0.00e+00 a 0 - 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- - 1771 0.883 4.898 54.106 1 T 4.654e+04 0.00e+00 a 0 - - - 1772 0.871 4.865 53.959 1 T 2.620e+04 0.00e+00 a 0 - - - 1773 0.827 4.843 53.745 1 T 2.074e+04 0.00e+00 a 0 - - - 1778 -0.647 4.871 54.045 1 T 1.148e+04 0.00e+00 a 0 - - - 1779 10.257 4.851 53.639 1 T 6.532e+03 0.00e+00 a 0 - - - 1782 9.357 4.897 54.076 1 T 6.562e+04 0.00e+00 a 0 - - - 1786 7.943 4.859 53.640 1 T 1.488e+04 0.00e+00 a 0 - - - 1793 5.648 4.855 53.959 1 T 1.439e+04 0.00e+00 a 0 - - - 1797 5.291 4.850 53.621 1 T 1.398e+04 0.00e+00 a 0 - - - 1798 5.165 4.881 53.846 1 T 4.050e+04 0.00e+00 a 0 - - - 1799 5.185 4.940 53.430 1 T 2.513e+04 0.00e+00 a 0 - - - 1800 0.869 1.366 47.598 1 T 3.631e+04 0.00e+00 a 0 - - - 1801 0.851 1.318 47.520 1 T 2.514e+04 0.00e+00 a 0 - - - 1802 0.709 1.362 47.508 1 T 2.734e+04 0.00e+00 a 0 - - - 1803 8.617 5.563 54.534 1 T 6.204e+04 0.00e+00 a 0 - - - 1804 1.227 1.763 41.947 1 T 2.255e+04 0.00e+00 a 0 - - - 1805 0.726 1.770 41.928 1 T 3.396e+04 0.00e+00 a 0 - - - 1806 4.571 1.781 42.014 1 T 3.050e+04 0.00e+00 a 0 - - - 1807 4.556 1.770 42.015 1 T 2.958e+04 0.00e+00 a 0 - - - 1808 8.830 1.773 41.913 1 T 2.197e+04 0.00e+00 a 0 - - - 1809 8.208 1.769 42.124 1 T 2.048e+04 0.00e+00 a 0 - - - 1810 1.051 5.157 60.888 1 T 4.028e+04 0.00e+00 a 0 - - - 1811 1.016 5.130 60.827 1 T 3.897e+04 0.00e+00 a 0 - - - 1812 1.008 5.121 60.891 1 T 3.564e+04 0.00e+00 a 0 - - - 1813 0.856 5.136 60.863 1 T 4.109e+04 0.00e+00 a 0 - - - 1814 9.456 5.141 60.745 1 T 4.657e+04 0.00e+00 a 0 - - - 1815 5.297 2.028 34.013 1 T 2.485e+04 0.00e+00 a 0 - - - 1816 4.561 0.763 13.205 1 T 3.619e+04 0.00e+00 a 0 - - - 1817 2.207 0.761 13.270 1 T 3.604e+04 0.00e+00 a 0 - - - 1818 1.959 0.769 13.300 1 T 3.173e+04 0.00e+00 a 0 - - - 1819 1.728 0.765 13.266 1 T 7.524e+04 0.00e+00 a 0 - - - 1820 1.490 0.766 13.185 1 T 1.536e+05 0.00e+00 a 0 - - - 1821 9.117 4.336 57.608 1 T 1.690e+04 0.00e+00 a 0 - - - 1822 7.949 5.210 60.058 1 T 1.594e+04 0.00e+00 a 0 - - - 1823 8.553 4.510 59.761 1 T 1.822e+04 0.00e+00 a 0 - - - 1824 0.772 3.608 58.173 1 T 1.590e+04 0.00e+00 a 0 - - - 1825 8.453 4.357 58.373 1 T 1.284e+04 0.00e+00 a 0 - - - 1826 4.772 5.396 50.611 1 T 2.465e+04 0.00e+00 a 0 - - - 1827 1.605 3.919 50.790 1 T 1.745e+04 0.00e+00 a 0 - - - 1828 0.900 3.920 50.790 1 T 1.205e+04 0.00e+00 a 0 - - - 1829 0.796 1.553 43.656 1 T 5.685e+04 0.00e+00 a 0 - - - 1830 4.741 3.150 43.476 1 T 5.353e+04 0.00e+00 a 0 - - - 1831 4.757 3.081 43.476 1 T 2.718e+04 0.00e+00 a 0 - - - 1832 0.914 1.778 38.903 1 T 6.313e+04 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 . . 34802 1 2 . . H 1 HN . 'not observed' 11 ppm . . . 4.7 . . 34802 1 3 . . N 15 N . 'not observed' 35 ppm . . . 119 . . 34802 1 stop_ save_