data_6333 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6333 _Entry.Title ; 1H, 13C, and 15N chenical shift assignments for ABA-1A with oleic acid bound ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-09-29 _Entry.Accession_date 2004-09-30 _Entry.Last_release_date 2004-09-30 _Entry.Original_release_date 2004-09-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Nicola Meenan . A.G. . . 6333 2 Alan Cooper . . . . 6333 3 Malcolm Kennedy . W. . . 6333 4 Brian Smith . O. . . 6333 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6333 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 446 6333 '15N chemical shifts' 129 6333 '1H chemical shifts' 854 6333 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-07-26 . original BMRB . 6333 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2XV9 'BMRB Entry Tracking System' 6333 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6333 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Resonance assignment of ABA-1A, from Ascaris suum nematode polyprotein allergen ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 176 _Citation.Page_last 176 _Citation.Year 2005 _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 Nicola Meenan . A.G. . . 6333 1 2 Alan Cooper . . . . 6333 1 3 Malcolm Kennedy . W. . . 6333 1 4 Brian Smith . O. . . 6333 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_molecular_system _Assembly.Sf_category assembly _Assembly.Sf_framecode molecular_system _Assembly.Entry_ID 6333 _Assembly.ID 1 _Assembly.Name 'ABA-1A with oleic acid' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6333 1 stop_ 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 ABA-1A 1 $ABA-1A_polypeptide . . . native . . . . . 6333 1 2 'oleic acid' 2 $entity_OLA . . . native . . . . . 6333 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ABA-1A with oleic acid' abbreviation 6333 1 'ABA-1A with oleic acid' system 6333 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ABA-1A_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode ABA-1A_polypeptide _Entity.Entry_ID 6333 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ABA-1A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSPEFHHFTLESSLDTHLKW LSQEQKDELLKMKKDGKAKK ELEAKILHYYDELEGDAKKE ATEHLKGGCREILKHVVGEE KAAELKNLKDSGASKEELKA KVEEALHAVTDEEKKQYIAD FGPACKKIYGVHTS ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ABA-1A abbreviation 6333 1 ABA-1A common 6333 1 stop_ 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 . GLY . 6333 1 2 . SER . 6333 1 3 . PRO . 6333 1 4 . GLU . 6333 1 5 . PHE . 6333 1 6 . HIS . 6333 1 7 . HIS . 6333 1 8 . PHE . 6333 1 9 . THR . 6333 1 10 . LEU . 6333 1 11 . GLU . 6333 1 12 . SER . 6333 1 13 . SER . 6333 1 14 . LEU . 6333 1 15 . ASP . 6333 1 16 . THR . 6333 1 17 . HIS . 6333 1 18 . LEU . 6333 1 19 . LYS . 6333 1 20 . TRP . 6333 1 21 . LEU . 6333 1 22 . SER . 6333 1 23 . GLN . 6333 1 24 . GLU . 6333 1 25 . GLN . 6333 1 26 . LYS . 6333 1 27 . ASP . 6333 1 28 . GLU . 6333 1 29 . LEU . 6333 1 30 . LEU . 6333 1 31 . LYS . 6333 1 32 . MET . 6333 1 33 . LYS . 6333 1 34 . LYS . 6333 1 35 . ASP . 6333 1 36 . GLY . 6333 1 37 . LYS . 6333 1 38 . ALA . 6333 1 39 . LYS . 6333 1 40 . LYS . 6333 1 41 . GLU . 6333 1 42 . LEU . 6333 1 43 . GLU . 6333 1 44 . ALA . 6333 1 45 . LYS . 6333 1 46 . ILE . 6333 1 47 . LEU . 6333 1 48 . HIS . 6333 1 49 . TYR . 6333 1 50 . TYR . 6333 1 51 . ASP . 6333 1 52 . GLU . 6333 1 53 . LEU . 6333 1 54 . GLU . 6333 1 55 . GLY . 6333 1 56 . ASP . 6333 1 57 . ALA . 6333 1 58 . LYS . 6333 1 59 . LYS . 6333 1 60 . GLU . 6333 1 61 . ALA . 6333 1 62 . THR . 6333 1 63 . GLU . 6333 1 64 . HIS . 6333 1 65 . LEU . 6333 1 66 . LYS . 6333 1 67 . GLY . 6333 1 68 . GLY . 6333 1 69 . CYS . 6333 1 70 . ARG . 6333 1 71 . GLU . 6333 1 72 . ILE . 6333 1 73 . LEU . 6333 1 74 . LYS . 6333 1 75 . HIS . 6333 1 76 . VAL . 6333 1 77 . VAL . 6333 1 78 . GLY . 6333 1 79 . GLU . 6333 1 80 . GLU . 6333 1 81 . LYS . 6333 1 82 . ALA . 6333 1 83 . ALA . 6333 1 84 . GLU . 6333 1 85 . LEU . 6333 1 86 . LYS . 6333 1 87 . ASN . 6333 1 88 . LEU . 6333 1 89 . LYS . 6333 1 90 . ASP . 6333 1 91 . SER . 6333 1 92 . GLY . 6333 1 93 . ALA . 6333 1 94 . SER . 6333 1 95 . LYS . 6333 1 96 . GLU . 6333 1 97 . GLU . 6333 1 98 . LEU . 6333 1 99 . LYS . 6333 1 100 . ALA . 6333 1 101 . LYS . 6333 1 102 . VAL . 6333 1 103 . GLU . 6333 1 104 . GLU . 6333 1 105 . ALA . 6333 1 106 . LEU . 6333 1 107 . HIS . 6333 1 108 . ALA . 6333 1 109 . VAL . 6333 1 110 . THR . 6333 1 111 . ASP . 6333 1 112 . GLU . 6333 1 113 . GLU . 6333 1 114 . LYS . 6333 1 115 . LYS . 6333 1 116 . GLN . 6333 1 117 . TYR . 6333 1 118 . ILE . 6333 1 119 . ALA . 6333 1 120 . ASP . 6333 1 121 . PHE . 6333 1 122 . GLY . 6333 1 123 . PRO . 6333 1 124 . ALA . 6333 1 125 . CYS . 6333 1 126 . LYS . 6333 1 127 . LYS . 6333 1 128 . ILE . 6333 1 129 . TYR . 6333 1 130 . GLY . 6333 1 131 . VAL . 6333 1 132 . HIS . 6333 1 133 . THR . 6333 1 134 . SER . 6333 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 6333 1 . SER 2 2 6333 1 . PRO 3 3 6333 1 . GLU 4 4 6333 1 . PHE 5 5 6333 1 . HIS 6 6 6333 1 . HIS 7 7 6333 1 . PHE 8 8 6333 1 . THR 9 9 6333 1 . LEU 10 10 6333 1 . GLU 11 11 6333 1 . SER 12 12 6333 1 . SER 13 13 6333 1 . LEU 14 14 6333 1 . ASP 15 15 6333 1 . THR 16 16 6333 1 . HIS 17 17 6333 1 . LEU 18 18 6333 1 . LYS 19 19 6333 1 . TRP 20 20 6333 1 . LEU 21 21 6333 1 . SER 22 22 6333 1 . GLN 23 23 6333 1 . GLU 24 24 6333 1 . GLN 25 25 6333 1 . LYS 26 26 6333 1 . ASP 27 27 6333 1 . GLU 28 28 6333 1 . LEU 29 29 6333 1 . LEU 30 30 6333 1 . LYS 31 31 6333 1 . MET 32 32 6333 1 . LYS 33 33 6333 1 . LYS 34 34 6333 1 . ASP 35 35 6333 1 . GLY 36 36 6333 1 . LYS 37 37 6333 1 . ALA 38 38 6333 1 . LYS 39 39 6333 1 . LYS 40 40 6333 1 . GLU 41 41 6333 1 . LEU 42 42 6333 1 . GLU 43 43 6333 1 . ALA 44 44 6333 1 . LYS 45 45 6333 1 . ILE 46 46 6333 1 . LEU 47 47 6333 1 . HIS 48 48 6333 1 . TYR 49 49 6333 1 . TYR 50 50 6333 1 . ASP 51 51 6333 1 . GLU 52 52 6333 1 . LEU 53 53 6333 1 . GLU 54 54 6333 1 . GLY 55 55 6333 1 . ASP 56 56 6333 1 . ALA 57 57 6333 1 . LYS 58 58 6333 1 . LYS 59 59 6333 1 . GLU 60 60 6333 1 . ALA 61 61 6333 1 . THR 62 62 6333 1 . GLU 63 63 6333 1 . HIS 64 64 6333 1 . LEU 65 65 6333 1 . LYS 66 66 6333 1 . GLY 67 67 6333 1 . GLY 68 68 6333 1 . CYS 69 69 6333 1 . ARG 70 70 6333 1 . GLU 71 71 6333 1 . ILE 72 72 6333 1 . LEU 73 73 6333 1 . LYS 74 74 6333 1 . HIS 75 75 6333 1 . VAL 76 76 6333 1 . VAL 77 77 6333 1 . GLY 78 78 6333 1 . GLU 79 79 6333 1 . GLU 80 80 6333 1 . LYS 81 81 6333 1 . ALA 82 82 6333 1 . ALA 83 83 6333 1 . GLU 84 84 6333 1 . LEU 85 85 6333 1 . LYS 86 86 6333 1 . ASN 87 87 6333 1 . LEU 88 88 6333 1 . LYS 89 89 6333 1 . ASP 90 90 6333 1 . SER 91 91 6333 1 . GLY 92 92 6333 1 . ALA 93 93 6333 1 . SER 94 94 6333 1 . LYS 95 95 6333 1 . GLU 96 96 6333 1 . GLU 97 97 6333 1 . LEU 98 98 6333 1 . LYS 99 99 6333 1 . ALA 100 100 6333 1 . LYS 101 101 6333 1 . VAL 102 102 6333 1 . GLU 103 103 6333 1 . GLU 104 104 6333 1 . ALA 105 105 6333 1 . LEU 106 106 6333 1 . HIS 107 107 6333 1 . ALA 108 108 6333 1 . VAL 109 109 6333 1 . THR 110 110 6333 1 . ASP 111 111 6333 1 . GLU 112 112 6333 1 . GLU 113 113 6333 1 . LYS 114 114 6333 1 . LYS 115 115 6333 1 . GLN 116 116 6333 1 . TYR 117 117 6333 1 . ILE 118 118 6333 1 . ALA 119 119 6333 1 . ASP 120 120 6333 1 . PHE 121 121 6333 1 . GLY 122 122 6333 1 . PRO 123 123 6333 1 . ALA 124 124 6333 1 . CYS 125 125 6333 1 . LYS 126 126 6333 1 . LYS 127 127 6333 1 . ILE 128 128 6333 1 . TYR 129 129 6333 1 . GLY 130 130 6333 1 . VAL 131 131 6333 1 . HIS 132 132 6333 1 . THR 133 133 6333 1 . SER 134 134 6333 1 stop_ save_ save_entity_OLA _Entity.Sf_category entity _Entity.Sf_framecode entity_OLA _Entity.Entry_ID 6333 _Entity.ID 2 _Entity.BMRB_code OLA _Entity.Name 'OLEIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID OLA _Entity.Nonpolymer_comp_label $chem_comp_OLA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 282.461 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'OLEIC ACID' BMRB 6333 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'OLEIC ACID' BMRB 6333 2 OLA 'Three letter code' 6333 2 stop_ 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 1 OLA $chem_comp_OLA 6333 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 6333 _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 $ABA-1A_polypeptide . 6253 organism . 'Ascaris suum' 'Ascaris suum' . . Eukaryota Animalia Ascaris suum . . . . . . . . . . . . . 6333 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 6333 _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 $ABA-1A_polypeptide . 'recombinant technology' coli 'E. coli' . . . coli BL21 . . . . . pGEX1{lamda}T . . . 6333 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OLA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OLA _Chem_comp.Entry_ID 6333 _Chem_comp.ID OLA _Chem_comp.Provenance PDB _Chem_comp.Name 'OLEIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OLA _Chem_comp.PDB_code OLA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces OLI _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OLA _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- _Chem_comp.Mon_nstd_flag . _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 'C18 H34 O2' _Chem_comp.Formula_weight 282.461 _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 1HMS _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 CCCCCCCCC=CCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6333 OLA CCCCCCCCC=CCCCCCCCC(O)=O SMILES CACTVS 3.341 6333 OLA CCCCCCCC\C=C/CCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6333 OLA CCCCCCCC\C=C/CCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 6333 OLA InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI InChI 1.03 6333 OLA O=C(O)CCCCCCC\C=C/CCCCCCCC SMILES ACDLabs 10.04 6333 OLA ZQPPMHVWECSIRJ-KTKRTIGZSA-N InChIKey InChI 1.03 6333 OLA 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 '(9Z)-octadec-9-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 6333 OLA '(Z)-octadec-9-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6333 OLA 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 19.030 . 33.338 . 52.492 . 1.422 -0.175 -8.205 1 . 6333 OLA O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 19.014 . 34.416 . 51.910 . 0.409 -0.728 -8.561 2 . 6333 OLA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 18.321 . 32.334 . 52.411 . 2.421 0.023 -9.080 3 . 6333 OLA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 20.002 . 33.266 . 53.577 . 1.566 0.290 -6.779 4 . 6333 OLA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 20.600 . 34.503 . 54.125 . 0.296 -0.056 -5.999 5 . 6333 OLA C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 21.803 . 34.275 . 55.060 . 0.441 0.416 -4.551 6 . 6333 OLA C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 22.341 . 35.602 . 55.561 . -0.827 0.070 -3.771 7 . 6333 OLA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 23.569 . 35.534 . 56.400 . -0.682 0.543 -2.324 8 . 6333 OLA C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 23.537 . 34.531 . 57.514 . -1.951 0.196 -1.544 9 . 6333 OLA C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 22.693 . 35.032 . 58.687 . -1.806 0.669 -0.096 10 . 6333 OLA C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 22.642 . 34.052 . 59.804 . -3.056 0.328 0.672 11 . 6333 OLA C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 21.721 . 34.138 . 60.860 . -2.973 -0.342 1.794 12 . 6333 OLA C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 20.778 . 35.236 . 61.059 . -1.624 -0.636 2.398 13 . 6333 OLA C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 19.336 . 34.993 . 60.903 . -1.604 -0.169 3.854 14 . 6333 OLA C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 18.923 . 34.610 . 59.496 . -0.235 -0.467 4.467 15 . 6333 OLA C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 17.506 . 34.084 . 59.484 . -0.215 0.000 5.924 16 . 6333 OLA C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 16.731 . 34.508 . 58.278 . 1.154 -0.297 6.537 17 . 6333 OLA C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 17.327 . 35.668 . 57.566 . 1.173 0.169 7.994 18 . 6333 OLA C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 16.304 . 36.426 . 56.732 . 2.543 -0.128 8.607 19 . 6333 OLA C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 16.728 . 37.892 . 56.648 . 2.562 0.338 10.064 20 . 6333 OLA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 18.333 . 31.498 . 52.862 . 2.329 -0.275 -9.995 21 . 6333 OLA H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 19.546 . 32.693 . 54.418 . 1.718 1.369 -6.763 22 . 6333 OLA H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 20.828 . 32.585 . 53.263 . 2.421 -0.204 -6.319 23 . 6333 OLA H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 20.878 . 35.197 . 53.298 . 0.143 -1.135 -6.015 24 . 6333 OLA H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 19.821 . 35.115 . 54.637 . -0.559 0.438 -6.459 25 . 6333 OLA H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 21.552 . 33.584 . 55.899 . 0.594 1.496 -4.536 26 . 6333 OLA H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 22.597 . 33.661 . 54.573 . 1.297 -0.077 -4.092 27 . 6333 OLA H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 22.508 . 36.291 . 54.700 . -0.980 -1.009 -3.787 28 . 6333 OLA H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 21.540 . 36.153 . 56.106 . -1.683 0.564 -4.231 29 . 6333 OLA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 24.461 . 35.359 . 55.755 . -0.529 1.622 -2.308 30 . 6333 OLA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 23.811 . 36.544 . 56.803 . 0.173 0.048 -1.864 31 . 6333 OLA H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 23.190 . 33.533 . 57.156 . -2.104 -0.882 -1.559 32 . 6333 OLA H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 24.565 . 34.248 . 57.840 . -2.807 0.691 -2.003 33 . 6333 OLA H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 23.046 . 36.028 . 59.041 . -1.653 1.748 -0.080 34 . 6333 OLA H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 21.667 . 35.315 . 58.353 . -0.950 0.175 0.363 35 . 6333 OLA H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 23.338 . 33.198 . 59.852 . -4.021 0.635 0.297 36 . 6333 OLA H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 21.739 . 33.296 . 61.572 . -3.871 -0.685 2.286 37 . 6333 OLA H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 20.956 . 35.679 . 62.066 . -0.852 -0.109 1.837 38 . 6333 OLA H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 21.070 . 36.080 . 60.391 . -1.433 -1.708 2.357 39 . 6333 OLA H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 18.986 . 34.227 . 61.635 . -2.376 -0.696 4.415 40 . 6333 OLA H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 18.750 . 35.873 . 61.256 . -1.795 0.903 3.894 41 . 6333 OLA H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 19.057 . 35.454 . 58.780 . 0.536 0.060 3.906 42 . 6333 OLA H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 19.637 . 33.887 . 59.036 . -0.044 -1.539 4.427 43 . 6333 OLA H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 17.493 . 32.974 . 59.593 . -0.987 -0.527 6.485 44 . 6333 OLA H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 16.969 . 34.366 . 60.419 . -0.406 1.072 5.964 45 . 6333 OLA H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . 16.585 . 33.649 . 57.581 . 1.925 0.229 5.976 46 . 6333 OLA H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . 15.667 . 34.712 . 58.544 . 1.344 -1.370 6.497 47 . 6333 OLA H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 17.850 . 36.349 . 58.276 . 0.401 -0.357 8.555 48 . 6333 OLA H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 18.198 . 35.353 . 56.945 . 0.983 1.241 8.034 49 . 6333 OLA H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 16.150 . 35.968 . 55.726 . 3.314 0.398 8.046 50 . 6333 OLA H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 15.265 . 36.304 . 57.117 . 2.733 -1.201 8.567 51 . 6333 OLA H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 15.978 . 38.447 . 56.037 . 3.538 0.126 10.500 52 . 6333 OLA H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 16.881 . 38.349 . 57.653 . 2.372 1.411 10.104 53 . 6333 OLA H183 H183 H183 3H18 . H . . N 0 . . . 0 no no . . . . 17.767 . 38.013 . 56.262 . 1.791 -0.188 10.625 54 . 6333 OLA 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 C1 O1 no N 1 . 6333 OLA 2 . SING C1 O2 no N 2 . 6333 OLA 3 . SING C1 C2 no N 3 . 6333 OLA 4 . SING O2 HO2 no N 4 . 6333 OLA 5 . SING C2 C3 no N 5 . 6333 OLA 6 . SING C2 H21 no N 6 . 6333 OLA 7 . SING C2 H22 no N 7 . 6333 OLA 8 . SING C3 C4 no N 8 . 6333 OLA 9 . SING C3 H31 no N 9 . 6333 OLA 10 . SING C3 H32 no N 10 . 6333 OLA 11 . SING C4 C5 no N 11 . 6333 OLA 12 . SING C4 H41 no N 12 . 6333 OLA 13 . SING C4 H42 no N 13 . 6333 OLA 14 . SING C5 C6 no N 14 . 6333 OLA 15 . SING C5 H51 no N 15 . 6333 OLA 16 . SING C5 H52 no N 16 . 6333 OLA 17 . SING C6 C7 no N 17 . 6333 OLA 18 . SING C6 H61 no N 18 . 6333 OLA 19 . SING C6 H62 no N 19 . 6333 OLA 20 . SING C7 C8 no N 20 . 6333 OLA 21 . SING C7 H71 no N 21 . 6333 OLA 22 . SING C7 H72 no N 22 . 6333 OLA 23 . SING C8 C9 no N 23 . 6333 OLA 24 . SING C8 H81 no N 24 . 6333 OLA 25 . SING C8 H82 no N 25 . 6333 OLA 26 . DOUB C9 C10 no Z 26 . 6333 OLA 27 . SING C9 H9 no N 27 . 6333 OLA 28 . SING C10 C11 no N 28 . 6333 OLA 29 . SING C10 H10 no N 29 . 6333 OLA 30 . SING C11 C12 no N 30 . 6333 OLA 31 . SING C11 H111 no N 31 . 6333 OLA 32 . SING C11 H112 no N 32 . 6333 OLA 33 . SING C12 C13 no N 33 . 6333 OLA 34 . SING C12 H121 no N 34 . 6333 OLA 35 . SING C12 H122 no N 35 . 6333 OLA 36 . SING C13 C14 no N 36 . 6333 OLA 37 . SING C13 H131 no N 37 . 6333 OLA 38 . SING C13 H132 no N 38 . 6333 OLA 39 . SING C14 C15 no N 39 . 6333 OLA 40 . SING C14 H141 no N 40 . 6333 OLA 41 . SING C14 H142 no N 41 . 6333 OLA 42 . SING C15 C16 no N 42 . 6333 OLA 43 . SING C15 H151 no N 43 . 6333 OLA 44 . SING C15 H152 no N 44 . 6333 OLA 45 . SING C16 C17 no N 45 . 6333 OLA 46 . SING C16 H161 no N 46 . 6333 OLA 47 . SING C16 H162 no N 47 . 6333 OLA 48 . SING C17 C18 no N 48 . 6333 OLA 49 . SING C17 H171 no N 49 . 6333 OLA 50 . SING C17 H172 no N 50 . 6333 OLA 51 . SING C18 H181 no N 51 . 6333 OLA 52 . SING C18 H182 no N 52 . 6333 OLA 53 . SING C18 H183 no N 53 . 6333 OLA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 6333 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The ligand was added as a solution in ethanol which was partially immiscible with the aquaous protein solution. The protein is undoubtedly saturated, and oleic acid has very low solubility in water. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 ABA-1A '[U-15N; U-13C]' . . 1 $ABA-1A_polypeptide . . 2 . . mM . . . . 6333 1 2 'OLEIC ACID' . . . 2 $entity_OLA . . 2 . . mM . . . . 6333 1 3 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6333 1 4 'sodium chloride' . . . . . . . 50 . . mM . . . . 6333 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 6333 _Sample_condition_list.ID 1 _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 pH* 7 0.1 pH 6333 1 temperature 308 0.2 K 6333 1 stop_ save_ ############################ # Computer software used # ############################ save_software_AZARA _Software.Sf_category software _Software.Sf_framecode software_AZARA _Software.Entry_ID 6333 _Software.ID 1 _Software.Name AZARA _Software.Version 2 _Software.Details 'ansig3.3 and ansig4opengl1.0.[3,4] were used' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wayne Boucher' . http://www.bio.cam.ac.uk/azara/ 6333 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6333 1 stop_ save_ save_software_ANSIG _Software.Sf_category software _Software.Sf_framecode software_ANSIG _Software.Entry_ID 6333 _Software.ID 2 _Software.Name ANSIG _Software.Version 3.3 _Software.Details 'CCPNMR project' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Per Kraulis' . ftp://ftp.bio.cam.ac.uk/pub/ansig 6333 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6333 2 stop_ save_ save_software_formatConverter _Software.Sf_category software _Software.Sf_framecode software_formatConverter _Software.Entry_ID 6333 _Software.ID 3 _Software.Name formatConverter _Software.Version 1.0.b18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN/EMBL . http://www.ccpn.ac.uk/ 6333 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'conversion to NMR_STAR' 6333 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6333 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.13 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6333 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 599.98 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6333 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800.13 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 6333 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700.13 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 6333 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.13 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6333 _NMR_spectrometer_list.ID 1 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 . 600.13 . . . 6333 1 2 NMR_spectrometer_2 Bruker Avance . 599.98 . . . 6333 1 3 NMR_spectrometer_3 Bruker Avance . 800.13 . . . 6333 1 4 NMR_spectrometer_4 Bruker Avance . 700.13 . . . 6333 1 5 NMR_spectrometer_5 Varian Inova . 600.13 . . . 6333 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 6333 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '15N HSQC' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 2 '13C HSQC' . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 3 CBCA(CO)NH . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 4 HNCACB . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 5 HNCO . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 6 HNCACO . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 7 (H)CCONH-TOCSY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 8 H(C)CONH-TOCSY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 9 HBHA(CBCA)NH . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 10 Me-CC-TOCSY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 11 Me-HCC-TOCSY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 12 HCCH-TOCSY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 13 HBCBCGCDHD . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 14 HBCBCGCDCEHE . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 15 15N-NOESY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 16 13C-NOESY . . . . . . . . . . . 1 $sample . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 6333 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6333 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'D.S. Wishart et al. J. Biomol. NMR, 6 (1995), 135-140' 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 DSS 'methyl carbons' . . . . ppm 0 internal direct 1.0 . . . . . 6333 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1.0 . . . . . 6333 1 N 15 NH3 nitrogen . . . . ppm 0 internal indirect 0.1013291180 . . . . . 6333 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 6333 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample . 6333 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 43.681 0.000 . 1 . . . . . . . . 6333 1 2 . 1 1 1 1 GLY HA2 H 1 3.788 0.000 . 1 . . . . . . . . 6333 1 3 . 1 1 2 2 SER HB2 H 1 3.821 0.001 . 2 . . . . . . . . 6333 1 4 . 1 1 2 2 SER HB3 H 1 3.860 0.002 . 2 . . . . . . . . 6333 1 5 . 1 1 2 2 SER CA C 13 56.715 0.007 . 1 . . . . . . . . 6333 1 6 . 1 1 2 2 SER CB C 13 63.340 0.008 . 1 . . . . . . . . 6333 1 7 . 1 1 2 2 SER HA H 1 4.782 0.001 . 1 . . . . . . . . 6333 1 8 . 1 1 3 3 PRO HB2 H 1 1.769 0.006 . 2 . . . . . . . . 6333 1 9 . 1 1 3 3 PRO HD2 H 1 3.699 0.005 . 2 . . . . . . . . 6333 1 10 . 1 1 3 3 PRO HB3 H 1 2.199 0.003 . 2 . . . . . . . . 6333 1 11 . 1 1 3 3 PRO HD3 H 1 3.803 0.004 . 2 . . . . . . . . 6333 1 12 . 1 1 3 3 PRO CA C 13 63.602 0.045 . 1 . . . . . . . . 6333 1 13 . 1 1 3 3 PRO CB C 13 31.964 0.019 . 1 . . . . . . . . 6333 1 14 . 1 1 3 3 PRO CD C 13 50.762 0.011 . 1 . . . . . . . . 6333 1 15 . 1 1 3 3 PRO CG C 13 27.376 0.033 . 1 . . . . . . . . 6333 1 16 . 1 1 3 3 PRO HA H 1 4.339 0.005 . 1 . . . . . . . . 6333 1 17 . 1 1 3 3 PRO HG2 H 1 1.962 0.004 . 1 . . . . . . . . 6333 1 18 . 1 1 4 4 GLU HB2 H 1 1.749 0.002 . 2 . . . . . . . . 6333 1 19 . 1 1 4 4 GLU HG2 H 1 2.043 0.004 . 2 . . . . . . . . 6333 1 20 . 1 1 4 4 GLU HB3 H 1 1.802 0.004 . 2 . . . . . . . . 6333 1 21 . 1 1 4 4 GLU HG3 H 1 2.111 0.005 . 2 . . . . . . . . 6333 1 22 . 1 1 4 4 GLU CA C 13 56.703 0.014 . 1 . . . . . . . . 6333 1 23 . 1 1 4 4 GLU CB C 13 30.247 0.023 . 1 . . . . . . . . 6333 1 24 . 1 1 4 4 GLU CG C 13 36.268 0.123 . 1 . . . . . . . . 6333 1 25 . 1 1 4 4 GLU HA H 1 4.098 0.008 . 1 . . . . . . . . 6333 1 26 . 1 1 4 4 GLU N N 15 120.811 0.000 . 1 . . . . . . . . 6333 1 27 . 1 1 4 4 GLU H H 1 8.355 0.010 . 1 . . . . . . . . 6333 1 28 . 1 1 5 5 PHE HB2 H 1 2.844 0.004 . 2 . . . . . . . . 6333 1 29 . 1 1 5 5 PHE HB3 H 1 2.926 0.004 . 2 . . . . . . . . 6333 1 30 . 1 1 5 5 PHE CA C 13 57.512 0.042 . 1 . . . . . . . . 6333 1 31 . 1 1 5 5 PHE CB C 13 39.716 0.024 . 1 . . . . . . . . 6333 1 32 . 1 1 5 5 PHE CZ C 13 129.508 0.002 . 1 . . . . . . . . 6333 1 33 . 1 1 5 5 PHE HA H 1 4.472 0.006 . 1 . . . . . . . . 6333 1 34 . 1 1 5 5 PHE HZ H 1 6.988 0.002 . 1 . . . . . . . . 6333 1 35 . 1 1 5 5 PHE N N 15 121.166 0.042 . 1 . . . . . . . . 6333 1 36 . 1 1 5 5 PHE H H 1 8.011 0.003 . 1 . . . . . . . . 6333 1 37 . 1 1 5 5 PHE HD1 H 1 6.981 0.002 . 1 . . . . . . . . 6333 1 38 . 1 1 5 5 PHE CD1 C 13 131.506 0.143 . 1 . . . . . . . . 6333 1 39 . 1 1 5 5 PHE HE1 H 1 7.046 0.007 . 1 . . . . . . . . 6333 1 40 . 1 1 5 5 PHE CE1 C 13 131.300 0.022 . 1 . . . . . . . . 6333 1 41 . 1 1 6 6 HIS HB2 H 1 2.786 0.002 . 2 . . . . . . . . 6333 1 42 . 1 1 6 6 HIS HB3 H 1 2.861 0.004 . 2 . . . . . . . . 6333 1 43 . 1 1 6 6 HIS CA C 13 55.711 0.062 . 1 . . . . . . . . 6333 1 44 . 1 1 6 6 HIS CB C 13 30.698 0.013 . 1 . . . . . . . . 6333 1 45 . 1 1 6 6 HIS CD2 C 13 119.708 0.016 . 1 . . . . . . . . 6333 1 46 . 1 1 6 6 HIS HA H 1 4.420 0.002 . 1 . . . . . . . . 6333 1 47 . 1 1 6 6 HIS HD2 H 1 6.836 0.002 . 1 . . . . . . . . 6333 1 48 . 1 1 7 7 HIS CA C 13 56.771 0.043 . 1 . . . . . . . . 6333 1 49 . 1 1 7 7 HIS CB C 13 30.637 0.086 . 1 . . . . . . . . 6333 1 50 . 1 1 7 7 HIS HA H 1 4.170 0.007 . 1 . . . . . . . . 6333 1 51 . 1 1 7 7 HIS HB2 H 1 2.535 0.005 . 1 . . . . . . . . 6333 1 52 . 1 1 8 8 PHE CA C 13 56.862 0.002 . 1 . . . . . . . . 6333 1 53 . 1 1 8 8 PHE CB C 13 37.833 0.042 . 1 . . . . . . . . 6333 1 54 . 1 1 8 8 PHE CZ C 13 128.843 0.002 . 1 . . . . . . . . 6333 1 55 . 1 1 8 8 PHE HA H 1 4.460 0.009 . 1 . . . . . . . . 6333 1 56 . 1 1 8 8 PHE HZ H 1 6.755 0.002 . 1 . . . . . . . . 6333 1 57 . 1 1 8 8 PHE HB2 H 1 2.840 0.004 . 1 . . . . . . . . 6333 1 58 . 1 1 8 8 PHE HD1 H 1 6.713 0.002 . 1 . . . . . . . . 6333 1 59 . 1 1 8 8 PHE CD1 C 13 131.652 0.016 . 1 . . . . . . . . 6333 1 60 . 1 1 8 8 PHE HE1 H 1 6.724 0.001 . 1 . . . . . . . . 6333 1 61 . 1 1 8 8 PHE CE1 C 13 130.769 0.018 . 1 . . . . . . . . 6333 1 62 . 1 1 9 9 THR CA C 13 59.175 0.071 . 1 . . . . . . . . 6333 1 63 . 1 1 9 9 THR CB C 13 73.238 0.010 . 1 . . . . . . . . 6333 1 64 . 1 1 9 9 THR CG2 C 13 22.238 0.016 . 1 . . . . . . . . 6333 1 65 . 1 1 9 9 THR HA H 1 4.645 0.013 . 1 . . . . . . . . 6333 1 66 . 1 1 9 9 THR HB H 1 4.421 0.004 . 1 . . . . . . . . 6333 1 67 . 1 1 9 9 THR N N 15 108.015 0.133 . 1 . . . . . . . . 6333 1 68 . 1 1 9 9 THR H H 1 7.392 0.023 . 1 . . . . . . . . 6333 1 69 . 1 1 9 9 THR HG21 H 1 1.149 0.005 . 1 . . . . . . . . 6333 1 70 . 1 1 9 9 THR HG22 H 1 1.149 0.005 . 1 . . . . . . . . 6333 1 71 . 1 1 9 9 THR HG23 H 1 1.149 0.005 . 1 . . . . . . . . 6333 1 72 . 1 1 10 10 LEU HB2 H 1 1.608 0.013 . 2 . . . . . . . . 6333 1 73 . 1 1 10 10 LEU HB3 H 1 1.619 0.007 . 2 . . . . . . . . 6333 1 74 . 1 1 10 10 LEU CA C 13 59.013 0.046 . 1 . . . . . . . . 6333 1 75 . 1 1 10 10 LEU CB C 13 42.736 0.025 . 1 . . . . . . . . 6333 1 76 . 1 1 10 10 LEU CD1 C 13 26.371 0.033 . 2 . . . . . . . . 6333 1 77 . 1 1 10 10 LEU CD2 C 13 24.922 0.016 . 2 . . . . . . . . 6333 1 78 . 1 1 10 10 LEU HA H 1 3.771 0.008 . 1 . . . . . . . . 6333 1 79 . 1 1 10 10 LEU HG H 1 1.539 0.013 . 1 . . . . . . . . 6333 1 80 . 1 1 10 10 LEU N N 15 125.477 0.101 . 1 . . . . . . . . 6333 1 81 . 1 1 10 10 LEU H H 1 10.179 0.028 . 1 . . . . . . . . 6333 1 82 . 1 1 10 10 LEU HD11 H 1 0.785 0.012 . 2 . . . . . . . . 6333 1 83 . 1 1 10 10 LEU HD12 H 1 0.785 0.012 . 2 . . . . . . . . 6333 1 84 . 1 1 10 10 LEU HD13 H 1 0.785 0.012 . 2 . . . . . . . . 6333 1 85 . 1 1 10 10 LEU HD21 H 1 0.795 0.010 . 2 . . . . . . . . 6333 1 86 . 1 1 10 10 LEU HD22 H 1 0.795 0.010 . 2 . . . . . . . . 6333 1 87 . 1 1 10 10 LEU HD23 H 1 0.795 0.010 . 2 . . . . . . . . 6333 1 88 . 1 1 11 11 GLU HB2 H 1 1.846 0.016 . 2 . . . . . . . . 6333 1 89 . 1 1 11 11 GLU HG2 H 1 2.048 0.005 . 2 . . . . . . . . 6333 1 90 . 1 1 11 11 GLU HB3 H 1 1.868 0.006 . 2 . . . . . . . . 6333 1 91 . 1 1 11 11 GLU HG3 H 1 2.485 0.004 . 2 . . . . . . . . 6333 1 92 . 1 1 11 11 GLU CA C 13 61.489 0.038 . 1 . . . . . . . . 6333 1 93 . 1 1 11 11 GLU CB C 13 28.460 0.026 . 1 . . . . . . . . 6333 1 94 . 1 1 11 11 GLU CG C 13 37.640 0.039 . 1 . . . . . . . . 6333 1 95 . 1 1 11 11 GLU HA H 1 3.653 0.006 . 1 . . . . . . . . 6333 1 96 . 1 1 11 11 GLU N N 15 116.388 0.059 . 1 . . . . . . . . 6333 1 97 . 1 1 11 11 GLU H H 1 10.321 0.022 . 1 . . . . . . . . 6333 1 98 . 1 1 12 12 SER HB2 H 1 3.796 0.004 . 2 . . . . . . . . 6333 1 99 . 1 1 12 12 SER HB3 H 1 3.962 0.006 . 2 . . . . . . . . 6333 1 100 . 1 1 12 12 SER CA C 13 59.899 0.059 . 1 . . . . . . . . 6333 1 101 . 1 1 12 12 SER CB C 13 63.795 0.027 . 1 . . . . . . . . 6333 1 102 . 1 1 12 12 SER HA H 1 4.347 0.007 . 1 . . . . . . . . 6333 1 103 . 1 1 12 12 SER N N 15 113.083 0.108 . 1 . . . . . . . . 6333 1 104 . 1 1 12 12 SER H H 1 7.669 0.031 . 1 . . . . . . . . 6333 1 105 . 1 1 13 13 SER HB2 H 1 3.844 0.013 . 2 . . . . . . . . 6333 1 106 . 1 1 13 13 SER HB3 H 1 3.900 0.014 . 2 . . . . . . . . 6333 1 107 . 1 1 13 13 SER CA C 13 59.734 0.061 . 1 . . . . . . . . 6333 1 108 . 1 1 13 13 SER CB C 13 64.421 0.030 . 1 . . . . . . . . 6333 1 109 . 1 1 13 13 SER HA H 1 4.855 0.004 . 1 . . . . . . . . 6333 1 110 . 1 1 13 13 SER N N 15 116.269 0.102 . 1 . . . . . . . . 6333 1 111 . 1 1 13 13 SER H H 1 7.753 0.027 . 1 . . . . . . . . 6333 1 112 . 1 1 14 14 LEU HB2 H 1 1.224 0.007 . 2 . . . . . . . . 6333 1 113 . 1 1 14 14 LEU HB3 H 1 1.751 0.010 . 2 . . . . . . . . 6333 1 114 . 1 1 14 14 LEU CA C 13 58.170 0.048 . 1 . . . . . . . . 6333 1 115 . 1 1 14 14 LEU CB C 13 41.755 0.051 . 1 . . . . . . . . 6333 1 116 . 1 1 14 14 LEU CD1 C 13 25.785 0.017 . 2 . . . . . . . . 6333 1 117 . 1 1 14 14 LEU CD2 C 13 22.771 0.012 . 2 . . . . . . . . 6333 1 118 . 1 1 14 14 LEU CG C 13 25.663 0.066 . 1 . . . . . . . . 6333 1 119 . 1 1 14 14 LEU HA H 1 3.669 0.007 . 1 . . . . . . . . 6333 1 120 . 1 1 14 14 LEU HG H 1 2.069 0.006 . 1 . . . . . . . . 6333 1 121 . 1 1 14 14 LEU N N 15 123.296 0.074 . 1 . . . . . . . . 6333 1 122 . 1 1 14 14 LEU H H 1 7.409 0.016 . 1 . . . . . . . . 6333 1 123 . 1 1 14 14 LEU HD11 H 1 0.838 0.004 . 2 . . . . . . . . 6333 1 124 . 1 1 14 14 LEU HD12 H 1 0.838 0.004 . 2 . . . . . . . . 6333 1 125 . 1 1 14 14 LEU HD13 H 1 0.838 0.004 . 2 . . . . . . . . 6333 1 126 . 1 1 14 14 LEU HD21 H 1 0.594 0.005 . 2 . . . . . . . . 6333 1 127 . 1 1 14 14 LEU HD22 H 1 0.594 0.005 . 2 . . . . . . . . 6333 1 128 . 1 1 14 14 LEU HD23 H 1 0.594 0.005 . 2 . . . . . . . . 6333 1 129 . 1 1 15 15 ASP HB2 H 1 2.427 0.004 . 2 . . . . . . . . 6333 1 130 . 1 1 15 15 ASP HB3 H 1 2.728 0.004 . 2 . . . . . . . . 6333 1 131 . 1 1 15 15 ASP CA C 13 53.678 0.024 . 1 . . . . . . . . 6333 1 132 . 1 1 15 15 ASP CB C 13 41.875 0.060 . 1 . . . . . . . . 6333 1 133 . 1 1 15 15 ASP HA H 1 4.772 0.006 . 1 . . . . . . . . 6333 1 134 . 1 1 15 15 ASP N N 15 112.451 0.050 . 1 . . . . . . . . 6333 1 135 . 1 1 15 15 ASP H H 1 7.788 0.040 . 1 . . . . . . . . 6333 1 136 . 1 1 16 16 THR CA C 13 59.685 0.047 . 1 . . . . . . . . 6333 1 137 . 1 1 16 16 THR CB C 13 69.433 0.022 . 1 . . . . . . . . 6333 1 138 . 1 1 16 16 THR CG2 C 13 21.888 0.045 . 1 . . . . . . . . 6333 1 139 . 1 1 16 16 THR HA H 1 4.294 0.005 . 1 . . . . . . . . 6333 1 140 . 1 1 16 16 THR HB H 1 3.716 0.004 . 1 . . . . . . . . 6333 1 141 . 1 1 16 16 THR N N 15 110.453 0.135 . 1 . . . . . . . . 6333 1 142 . 1 1 16 16 THR H H 1 7.259 0.010 . 1 . . . . . . . . 6333 1 143 . 1 1 16 16 THR HG21 H 1 0.922 0.006 . 1 . . . . . . . . 6333 1 144 . 1 1 16 16 THR HG22 H 1 0.922 0.006 . 1 . . . . . . . . 6333 1 145 . 1 1 16 16 THR HG23 H 1 0.922 0.006 . 1 . . . . . . . . 6333 1 146 . 1 1 17 17 HIS HB2 H 1 2.718 0.006 . 2 . . . . . . . . 6333 1 147 . 1 1 17 17 HIS HB3 H 1 3.363 0.006 . 2 . . . . . . . . 6333 1 148 . 1 1 17 17 HIS CA C 13 58.152 0.049 . 1 . . . . . . . . 6333 1 149 . 1 1 17 17 HIS CB C 13 32.099 0.041 . 1 . . . . . . . . 6333 1 150 . 1 1 17 17 HIS CD2 C 13 120.032 0.034 . 1 . . . . . . . . 6333 1 151 . 1 1 17 17 HIS HA H 1 4.666 0.013 . 1 . . . . . . . . 6333 1 152 . 1 1 17 17 HIS HD2 H 1 7.103 0.004 . 1 . . . . . . . . 6333 1 153 . 1 1 17 17 HIS N N 15 123.109 0.066 . 1 . . . . . . . . 6333 1 154 . 1 1 17 17 HIS H H 1 8.469 0.025 . 1 . . . . . . . . 6333 1 155 . 1 1 18 18 LEU HB2 H 1 1.347 0.016 . 2 . . . . . . . . 6333 1 156 . 1 1 18 18 LEU HB3 H 1 1.533 0.005 . 2 . . . . . . . . 6333 1 157 . 1 1 18 18 LEU CA C 13 52.562 0.059 . 1 . . . . . . . . 6333 1 158 . 1 1 18 18 LEU CB C 13 40.600 0.035 . 1 . . . . . . . . 6333 1 159 . 1 1 18 18 LEU CD1 C 13 26.373 0.025 . 2 . . . . . . . . 6333 1 160 . 1 1 18 18 LEU CD2 C 13 23.068 0.015 . 2 . . . . . . . . 6333 1 161 . 1 1 18 18 LEU CG C 13 27.182 0.035 . 1 . . . . . . . . 6333 1 162 . 1 1 18 18 LEU HA H 1 4.269 0.004 . 1 . . . . . . . . 6333 1 163 . 1 1 18 18 LEU HG H 1 1.407 0.005 . 1 . . . . . . . . 6333 1 164 . 1 1 18 18 LEU N N 15 110.303 0.175 . 1 . . . . . . . . 6333 1 165 . 1 1 18 18 LEU H H 1 7.964 0.019 . 1 . . . . . . . . 6333 1 166 . 1 1 18 18 LEU HD11 H 1 0.788 0.008 . 2 . . . . . . . . 6333 1 167 . 1 1 18 18 LEU HD12 H 1 0.788 0.008 . 2 . . . . . . . . 6333 1 168 . 1 1 18 18 LEU HD13 H 1 0.788 0.008 . 2 . . . . . . . . 6333 1 169 . 1 1 18 18 LEU HD21 H 1 0.865 0.004 . 2 . . . . . . . . 6333 1 170 . 1 1 18 18 LEU HD22 H 1 0.865 0.004 . 2 . . . . . . . . 6333 1 171 . 1 1 18 18 LEU HD23 H 1 0.865 0.004 . 2 . . . . . . . . 6333 1 172 . 1 1 19 19 LYS HB2 H 1 1.281 0.008 . 2 . . . . . . . . 6333 1 173 . 1 1 19 19 LYS HG2 H 1 1.007 0.014 . 2 . . . . . . . . 6333 1 174 . 1 1 19 19 LYS HB3 H 1 1.807 0.013 . 2 . . . . . . . . 6333 1 175 . 1 1 19 19 LYS HG3 H 1 1.233 0.005 . 2 . . . . . . . . 6333 1 176 . 1 1 19 19 LYS CA C 13 58.707 0.049 . 1 . . . . . . . . 6333 1 177 . 1 1 19 19 LYS CB C 13 31.724 0.042 . 1 . . . . . . . . 6333 1 178 . 1 1 19 19 LYS CD C 13 29.316 0.002 . 1 . . . . . . . . 6333 1 179 . 1 1 19 19 LYS CG C 13 22.916 0.036 . 1 . . . . . . . . 6333 1 180 . 1 1 19 19 LYS HA H 1 3.979 0.004 . 1 . . . . . . . . 6333 1 181 . 1 1 19 19 LYS N N 15 117.037 0.113 . 1 . . . . . . . . 6333 1 182 . 1 1 19 19 LYS H H 1 7.244 0.026 . 1 . . . . . . . . 6333 1 183 . 1 1 19 19 LYS HD2 H 1 1.528 0.013 . 1 . . . . . . . . 6333 1 184 . 1 1 19 19 LYS HE2 H 1 2.855 0.007 . 1 . . . . . . . . 6333 1 185 . 1 1 20 20 TRP HB2 H 1 2.869 0.010 . 2 . . . . . . . . 6333 1 186 . 1 1 20 20 TRP HB3 H 1 3.846 0.006 . 2 . . . . . . . . 6333 1 187 . 1 1 20 20 TRP CA C 13 53.699 0.021 . 1 . . . . . . . . 6333 1 188 . 1 1 20 20 TRP CB C 13 28.681 0.097 . 1 . . . . . . . . 6333 1 189 . 1 1 20 20 TRP CD1 C 13 125.975 0.009 . 1 . . . . . . . . 6333 1 190 . 1 1 20 20 TRP CE3 C 13 123.023 0.088 . 1 . . . . . . . . 6333 1 191 . 1 1 20 20 TRP CH2 C 13 125.620 0.006 . 1 . . . . . . . . 6333 1 192 . 1 1 20 20 TRP CZ2 C 13 113.159 0.020 . 1 . . . . . . . . 6333 1 193 . 1 1 20 20 TRP CZ3 C 13 123.243 0.050 . 1 . . . . . . . . 6333 1 194 . 1 1 20 20 TRP HA H 1 4.361 0.005 . 1 . . . . . . . . 6333 1 195 . 1 1 20 20 TRP HD1 H 1 7.140 0.002 . 1 . . . . . . . . 6333 1 196 . 1 1 20 20 TRP HE1 H 1 9.435 0.016 . 1 . . . . . . . . 6333 1 197 . 1 1 20 20 TRP HE3 H 1 7.569 0.002 . 1 . . . . . . . . 6333 1 198 . 1 1 20 20 TRP HH2 H 1 7.519 0.001 . 1 . . . . . . . . 6333 1 199 . 1 1 20 20 TRP HZ2 H 1 7.178 0.007 . 1 . . . . . . . . 6333 1 200 . 1 1 20 20 TRP HZ3 H 1 6.968 0.004 . 1 . . . . . . . . 6333 1 201 . 1 1 20 20 TRP N N 15 115.310 0.053 . 1 . . . . . . . . 6333 1 202 . 1 1 20 20 TRP NE1 N 15 127.332 0.002 . 1 . . . . . . . . 6333 1 203 . 1 1 20 20 TRP H H 1 6.691 0.007 . 1 . . . . . . . . 6333 1 204 . 1 1 21 21 LEU HB2 H 1 1.180 0.016 . 2 . . . . . . . . 6333 1 205 . 1 1 21 21 LEU HB3 H 1 1.260 0.006 . 2 . . . . . . . . 6333 1 206 . 1 1 21 21 LEU CA C 13 54.905 0.032 . 1 . . . . . . . . 6333 1 207 . 1 1 21 21 LEU CB C 13 42.989 0.017 . 1 . . . . . . . . 6333 1 208 . 1 1 21 21 LEU CD1 C 13 28.133 0.007 . 2 . . . . . . . . 6333 1 209 . 1 1 21 21 LEU CD2 C 13 24.582 0.014 . 2 . . . . . . . . 6333 1 210 . 1 1 21 21 LEU CG C 13 26.473 0.053 . 1 . . . . . . . . 6333 1 211 . 1 1 21 21 LEU HA H 1 3.864 0.006 . 1 . . . . . . . . 6333 1 212 . 1 1 21 21 LEU HG H 1 0.280 0.006 . 1 . . . . . . . . 6333 1 213 . 1 1 21 21 LEU N N 15 124.290 0.218 . 1 . . . . . . . . 6333 1 214 . 1 1 21 21 LEU H H 1 6.576 0.020 . 1 . . . . . . . . 6333 1 215 . 1 1 21 21 LEU HD11 H 1 0.369 0.004 . 2 . . . . . . . . 6333 1 216 . 1 1 21 21 LEU HD12 H 1 0.369 0.004 . 2 . . . . . . . . 6333 1 217 . 1 1 21 21 LEU HD13 H 1 0.369 0.004 . 2 . . . . . . . . 6333 1 218 . 1 1 21 21 LEU HD21 H 1 0.215 0.006 . 2 . . . . . . . . 6333 1 219 . 1 1 21 21 LEU HD22 H 1 0.215 0.006 . 2 . . . . . . . . 6333 1 220 . 1 1 21 21 LEU HD23 H 1 0.215 0.006 . 2 . . . . . . . . 6333 1 221 . 1 1 22 22 SER HB2 H 1 3.859 0.006 . 2 . . . . . . . . 6333 1 222 . 1 1 22 22 SER HB3 H 1 4.266 0.003 . 2 . . . . . . . . 6333 1 223 . 1 1 22 22 SER CA C 13 56.938 0.041 . 1 . . . . . . . . 6333 1 224 . 1 1 22 22 SER CB C 13 65.122 0.045 . 1 . . . . . . . . 6333 1 225 . 1 1 22 22 SER HA H 1 4.407 0.008 . 1 . . . . . . . . 6333 1 226 . 1 1 22 22 SER N N 15 117.832 0.117 . 1 . . . . . . . . 6333 1 227 . 1 1 22 22 SER H H 1 8.564 0.013 . 1 . . . . . . . . 6333 1 228 . 1 1 23 23 GLN HB2 H 1 1.940 0.005 . 2 . . . . . . . . 6333 1 229 . 1 1 23 23 GLN HE21 H 1 7.827 0.002 . 1 . . . . . . . . 6333 1 230 . 1 1 23 23 GLN HB3 H 1 2.145 0.008 . 2 . . . . . . . . 6333 1 231 . 1 1 23 23 GLN HE22 H 1 6.845 0.010 . 1 . . . . . . . . 6333 1 232 . 1 1 23 23 GLN CA C 13 59.317 0.048 . 1 . . . . . . . . 6333 1 233 . 1 1 23 23 GLN CB C 13 28.131 0.040 . 1 . . . . . . . . 6333 1 234 . 1 1 23 23 GLN CG C 13 33.457 0.033 . 1 . . . . . . . . 6333 1 235 . 1 1 23 23 GLN HA H 1 3.652 0.004 . 1 . . . . . . . . 6333 1 236 . 1 1 23 23 GLN N N 15 122.262 0.048 . 1 . . . . . . . . 6333 1 237 . 1 1 23 23 GLN NE2 N 15 116.828 0.004 . 1 . . . . . . . . 6333 1 238 . 1 1 23 23 GLN H H 1 9.000 0.006 . 1 . . . . . . . . 6333 1 239 . 1 1 23 23 GLN HG2 H 1 2.335 0.004 . 1 . . . . . . . . 6333 1 240 . 1 1 24 24 GLU CA C 13 60.006 0.101 . 1 . . . . . . . . 6333 1 241 . 1 1 24 24 GLU CB C 13 29.040 0.003 . 1 . . . . . . . . 6333 1 242 . 1 1 24 24 GLU CG C 13 36.724 0.116 . 1 . . . . . . . . 6333 1 243 . 1 1 24 24 GLU HA H 1 4.028 0.008 . 1 . . . . . . . . 6333 1 244 . 1 1 24 24 GLU N N 15 117.275 0.057 . 1 . . . . . . . . 6333 1 245 . 1 1 24 24 GLU H H 1 8.587 0.020 . 1 . . . . . . . . 6333 1 246 . 1 1 24 24 GLU HB2 H 1 1.885 0.002 . 1 . . . . . . . . 6333 1 247 . 1 1 24 24 GLU HG2 H 1 2.277 0.002 . 1 . . . . . . . . 6333 1 248 . 1 1 25 25 GLN HB2 H 1 2.006 0.003 . 2 . . . . . . . . 6333 1 249 . 1 1 25 25 GLN HE21 H 1 6.803 0.002 . 1 . . . . . . . . 6333 1 250 . 1 1 25 25 GLN HG2 H 1 1.122 0.007 . 2 . . . . . . . . 6333 1 251 . 1 1 25 25 GLN HB3 H 1 2.040 0.016 . 2 . . . . . . . . 6333 1 252 . 1 1 25 25 GLN HE22 H 1 6.407 0.002 . 1 . . . . . . . . 6333 1 253 . 1 1 25 25 GLN HG3 H 1 1.975 0.005 . 2 . . . . . . . . 6333 1 254 . 1 1 25 25 GLN CA C 13 58.280 0.033 . 1 . . . . . . . . 6333 1 255 . 1 1 25 25 GLN CB C 13 28.755 0.019 . 1 . . . . . . . . 6333 1 256 . 1 1 25 25 GLN CG C 13 33.467 0.021 . 1 . . . . . . . . 6333 1 257 . 1 1 25 25 GLN HA H 1 3.859 0.006 . 1 . . . . . . . . 6333 1 258 . 1 1 25 25 GLN N N 15 121.113 0.164 . 1 . . . . . . . . 6333 1 259 . 1 1 25 25 GLN NE2 N 15 110.065 0.020 . 1 . . . . . . . . 6333 1 260 . 1 1 25 25 GLN H H 1 7.313 0.023 . 1 . . . . . . . . 6333 1 261 . 1 1 26 26 LYS HB2 H 1 1.593 0.006 . 2 . . . . . . . . 6333 1 262 . 1 1 26 26 LYS HD2 H 1 1.336 0.003 . 2 . . . . . . . . 6333 1 263 . 1 1 26 26 LYS HG2 H 1 0.871 0.010 . 2 . . . . . . . . 6333 1 264 . 1 1 26 26 LYS HB3 H 1 1.892 0.004 . 2 . . . . . . . . 6333 1 265 . 1 1 26 26 LYS HD3 H 1 1.497 0.003 . 2 . . . . . . . . 6333 1 266 . 1 1 26 26 LYS HG3 H 1 1.515 0.004 . 2 . . . . . . . . 6333 1 267 . 1 1 26 26 LYS CA C 13 61.170 0.031 . 1 . . . . . . . . 6333 1 268 . 1 1 26 26 LYS CB C 13 32.589 0.022 . 1 . . . . . . . . 6333 1 269 . 1 1 26 26 LYS CD C 13 30.504 0.037 . 1 . . . . . . . . 6333 1 270 . 1 1 26 26 LYS CG C 13 27.276 0.025 . 1 . . . . . . . . 6333 1 271 . 1 1 26 26 LYS HA H 1 3.555 0.005 . 1 . . . . . . . . 6333 1 272 . 1 1 26 26 LYS N N 15 119.306 0.098 . 1 . . . . . . . . 6333 1 273 . 1 1 26 26 LYS H H 1 8.277 0.020 . 1 . . . . . . . . 6333 1 274 . 1 1 26 26 LYS HE2 H 1 2.823 0.011 . 1 . . . . . . . . 6333 1 275 . 1 1 27 27 ASP HB2 H 1 2.521 0.003 . 2 . . . . . . . . 6333 1 276 . 1 1 27 27 ASP HB3 H 1 2.679 0.003 . 2 . . . . . . . . 6333 1 277 . 1 1 27 27 ASP CA C 13 57.522 0.044 . 1 . . . . . . . . 6333 1 278 . 1 1 27 27 ASP CB C 13 40.214 0.048 . 1 . . . . . . . . 6333 1 279 . 1 1 27 27 ASP HA H 1 4.283 0.004 . 1 . . . . . . . . 6333 1 280 . 1 1 27 27 ASP N N 15 117.666 0.069 . 1 . . . . . . . . 6333 1 281 . 1 1 27 27 ASP H H 1 8.374 0.047 . 1 . . . . . . . . 6333 1 282 . 1 1 28 28 GLU HB2 H 1 2.142 0.001 . 2 . . . . . . . . 6333 1 283 . 1 1 28 28 GLU HB3 H 1 2.408 0.005 . 2 . . . . . . . . 6333 1 284 . 1 1 28 28 GLU CA C 13 59.644 0.038 . 1 . . . . . . . . 6333 1 285 . 1 1 28 28 GLU CB C 13 29.280 0.053 . 1 . . . . . . . . 6333 1 286 . 1 1 28 28 GLU CG C 13 35.839 0.029 . 1 . . . . . . . . 6333 1 287 . 1 1 28 28 GLU HA H 1 4.008 0.007 . 1 . . . . . . . . 6333 1 288 . 1 1 28 28 GLU N N 15 122.745 0.026 . 1 . . . . . . . . 6333 1 289 . 1 1 28 28 GLU H H 1 7.864 0.026 . 1 . . . . . . . . 6333 1 290 . 1 1 28 28 GLU HG2 H 1 2.225 0.002 . 1 . . . . . . . . 6333 1 291 . 1 1 29 29 LEU HB2 H 1 1.380 0.007 . 2 . . . . . . . . 6333 1 292 . 1 1 29 29 LEU HB3 H 1 1.991 0.004 . 2 . . . . . . . . 6333 1 293 . 1 1 29 29 LEU CA C 13 57.920 0.045 . 1 . . . . . . . . 6333 1 294 . 1 1 29 29 LEU CB C 13 42.288 0.047 . 1 . . . . . . . . 6333 1 295 . 1 1 29 29 LEU CD1 C 13 28.022 0.069 . 2 . . . . . . . . 6333 1 296 . 1 1 29 29 LEU CD2 C 13 24.016 0.038 . 2 . . . . . . . . 6333 1 297 . 1 1 29 29 LEU CG C 13 27.208 0.030 . 1 . . . . . . . . 6333 1 298 . 1 1 29 29 LEU HA H 1 4.058 0.006 . 1 . . . . . . . . 6333 1 299 . 1 1 29 29 LEU HG H 1 2.132 0.005 . 1 . . . . . . . . 6333 1 300 . 1 1 29 29 LEU N N 15 120.508 0.165 . 1 . . . . . . . . 6333 1 301 . 1 1 29 29 LEU H H 1 8.093 0.016 . 1 . . . . . . . . 6333 1 302 . 1 1 29 29 LEU HD11 H 1 0.856 0.004 . 2 . . . . . . . . 6333 1 303 . 1 1 29 29 LEU HD12 H 1 0.856 0.004 . 2 . . . . . . . . 6333 1 304 . 1 1 29 29 LEU HD13 H 1 0.856 0.004 . 2 . . . . . . . . 6333 1 305 . 1 1 29 29 LEU HD21 H 1 0.953 0.004 . 2 . . . . . . . . 6333 1 306 . 1 1 29 29 LEU HD22 H 1 0.953 0.004 . 2 . . . . . . . . 6333 1 307 . 1 1 29 29 LEU HD23 H 1 0.953 0.004 . 2 . . . . . . . . 6333 1 308 . 1 1 30 30 LEU HB2 H 1 1.416 0.009 . 2 . . . . . . . . 6333 1 309 . 1 1 30 30 LEU HB3 H 1 1.846 0.007 . 2 . . . . . . . . 6333 1 310 . 1 1 30 30 LEU CA C 13 58.207 0.057 . 1 . . . . . . . . 6333 1 311 . 1 1 30 30 LEU CB C 13 41.760 0.044 . 1 . . . . . . . . 6333 1 312 . 1 1 30 30 LEU CD1 C 13 25.177 0.007 . 2 . . . . . . . . 6333 1 313 . 1 1 30 30 LEU CD2 C 13 23.245 0.026 . 2 . . . . . . . . 6333 1 314 . 1 1 30 30 LEU CG C 13 27.185 0.031 . 1 . . . . . . . . 6333 1 315 . 1 1 30 30 LEU HA H 1 3.857 0.012 . 1 . . . . . . . . 6333 1 316 . 1 1 30 30 LEU HG H 1 1.677 0.004 . 1 . . . . . . . . 6333 1 317 . 1 1 30 30 LEU N N 15 119.217 0.075 . 1 . . . . . . . . 6333 1 318 . 1 1 30 30 LEU H H 1 8.396 0.041 . 1 . . . . . . . . 6333 1 319 . 1 1 30 30 LEU HD11 H 1 0.817 0.009 . 2 . . . . . . . . 6333 1 320 . 1 1 30 30 LEU HD12 H 1 0.817 0.009 . 2 . . . . . . . . 6333 1 321 . 1 1 30 30 LEU HD13 H 1 0.817 0.009 . 2 . . . . . . . . 6333 1 322 . 1 1 30 30 LEU HD21 H 1 0.811 0.004 . 2 . . . . . . . . 6333 1 323 . 1 1 30 30 LEU HD22 H 1 0.811 0.004 . 2 . . . . . . . . 6333 1 324 . 1 1 30 30 LEU HD23 H 1 0.811 0.004 . 2 . . . . . . . . 6333 1 325 . 1 1 31 31 LYS HB2 H 1 1.834 0.029 . 2 . . . . . . . . 6333 1 326 . 1 1 31 31 LYS HD2 H 1 1.591 0.005 . 2 . . . . . . . . 6333 1 327 . 1 1 31 31 LYS HG2 H 1 1.350 0.008 . 2 . . . . . . . . 6333 1 328 . 1 1 31 31 LYS HB3 H 1 1.982 0.013 . 2 . . . . . . . . 6333 1 329 . 1 1 31 31 LYS HD3 H 1 1.679 0.002 . 2 . . . . . . . . 6333 1 330 . 1 1 31 31 LYS HG3 H 1 1.437 0.006 . 2 . . . . . . . . 6333 1 331 . 1 1 31 31 LYS CA C 13 59.630 0.067 . 1 . . . . . . . . 6333 1 332 . 1 1 31 31 LYS CB C 13 32.013 0.185 . 1 . . . . . . . . 6333 1 333 . 1 1 31 31 LYS CD C 13 29.022 0.013 . 1 . . . . . . . . 6333 1 334 . 1 1 31 31 LYS CG C 13 25.110 0.101 . 1 . . . . . . . . 6333 1 335 . 1 1 31 31 LYS HA H 1 3.916 0.011 . 1 . . . . . . . . 6333 1 336 . 1 1 31 31 LYS N N 15 121.724 0.217 . 1 . . . . . . . . 6333 1 337 . 1 1 31 31 LYS H H 1 7.952 0.014 . 1 . . . . . . . . 6333 1 338 . 1 1 31 31 LYS HE2 H 1 2.956 0.016 . 1 . . . . . . . . 6333 1 339 . 1 1 32 32 MET HB2 H 1 1.851 0.005 . 2 . . . . . . . . 6333 1 340 . 1 1 32 32 MET HG2 H 1 2.434 0.003 . 2 . . . . . . . . 6333 1 341 . 1 1 32 32 MET HB3 H 1 2.338 0.004 . 2 . . . . . . . . 6333 1 342 . 1 1 32 32 MET HG3 H 1 2.980 0.006 . 2 . . . . . . . . 6333 1 343 . 1 1 32 32 MET CA C 13 59.460 0.034 . 1 . . . . . . . . 6333 1 344 . 1 1 32 32 MET CB C 13 34.062 0.031 . 1 . . . . . . . . 6333 1 345 . 1 1 32 32 MET CE C 13 16.081 0.011 . 1 . . . . . . . . 6333 1 346 . 1 1 32 32 MET CG C 13 32.371 0.063 . 1 . . . . . . . . 6333 1 347 . 1 1 32 32 MET HA H 1 4.042 0.015 . 1 . . . . . . . . 6333 1 348 . 1 1 32 32 MET N N 15 118.794 0.159 . 1 . . . . . . . . 6333 1 349 . 1 1 32 32 MET H H 1 8.170 0.022 . 1 . . . . . . . . 6333 1 350 . 1 1 32 32 MET HE1 H 1 1.911 0.004 . 1 . . . . . . . . 6333 1 351 . 1 1 32 32 MET HE2 H 1 1.911 0.004 . 1 . . . . . . . . 6333 1 352 . 1 1 32 32 MET HE3 H 1 1.911 0.004 . 1 . . . . . . . . 6333 1 353 . 1 1 33 33 LYS HB2 H 1 1.690 0.004 . 2 . . . . . . . . 6333 1 354 . 1 1 33 33 LYS HG2 H 1 1.381 0.004 . 2 . . . . . . . . 6333 1 355 . 1 1 33 33 LYS HB3 H 1 1.993 0.000 . 2 . . . . . . . . 6333 1 356 . 1 1 33 33 LYS HG3 H 1 1.475 0.003 . 2 . . . . . . . . 6333 1 357 . 1 1 33 33 LYS CA C 13 59.924 0.020 . 1 . . . . . . . . 6333 1 358 . 1 1 33 33 LYS CB C 13 32.240 0.038 . 1 . . . . . . . . 6333 1 359 . 1 1 33 33 LYS CD C 13 29.857 0.002 . 1 . . . . . . . . 6333 1 360 . 1 1 33 33 LYS CG C 13 26.017 0.023 . 1 . . . . . . . . 6333 1 361 . 1 1 33 33 LYS HA H 1 4.071 0.007 . 1 . . . . . . . . 6333 1 362 . 1 1 33 33 LYS N N 15 119.239 0.101 . 1 . . . . . . . . 6333 1 363 . 1 1 33 33 LYS H H 1 8.124 0.024 . 1 . . . . . . . . 6333 1 364 . 1 1 34 34 LYS HG2 H 1 1.487 0.009 . 2 . . . . . . . . 6333 1 365 . 1 1 34 34 LYS HG3 H 1 1.547 0.003 . 2 . . . . . . . . 6333 1 366 . 1 1 34 34 LYS CA C 13 59.460 0.036 . 1 . . . . . . . . 6333 1 367 . 1 1 34 34 LYS CB C 13 31.939 0.030 . 1 . . . . . . . . 6333 1 368 . 1 1 34 34 LYS CE C 13 42.226 0.000 . 1 . . . . . . . . 6333 1 369 . 1 1 34 34 LYS CG C 13 25.037 0.045 . 1 . . . . . . . . 6333 1 370 . 1 1 34 34 LYS HA H 1 4.002 0.003 . 1 . . . . . . . . 6333 1 371 . 1 1 34 34 LYS N N 15 123.719 0.156 . 1 . . . . . . . . 6333 1 372 . 1 1 34 34 LYS H H 1 8.292 0.017 . 1 . . . . . . . . 6333 1 373 . 1 1 34 34 LYS HB2 H 1 1.954 0.004 . 1 . . . . . . . . 6333 1 374 . 1 1 34 34 LYS HE2 H 1 2.942 0.003 . 1 . . . . . . . . 6333 1 375 . 1 1 35 35 ASP CA C 13 54.906 0.051 . 1 . . . . . . . . 6333 1 376 . 1 1 35 35 ASP CB C 13 40.858 0.071 . 1 . . . . . . . . 6333 1 377 . 1 1 35 35 ASP HA H 1 4.558 0.003 . 1 . . . . . . . . 6333 1 378 . 1 1 35 35 ASP N N 15 118.641 0.007 . 1 . . . . . . . . 6333 1 379 . 1 1 35 35 ASP H H 1 8.317 0.021 . 1 . . . . . . . . 6333 1 380 . 1 1 35 35 ASP HB2 H 1 2.749 0.002 . 1 . . . . . . . . 6333 1 381 . 1 1 36 36 GLY HA2 H 1 3.806 0.003 . 2 . . . . . . . . 6333 1 382 . 1 1 36 36 GLY HA3 H 1 4.096 0.002 . 2 . . . . . . . . 6333 1 383 . 1 1 36 36 GLY CA C 13 45.870 0.061 . 1 . . . . . . . . 6333 1 384 . 1 1 36 36 GLY N N 15 107.971 0.041 . 1 . . . . . . . . 6333 1 385 . 1 1 36 36 GLY H H 1 7.848 0.018 . 1 . . . . . . . . 6333 1 386 . 1 1 37 37 LYS HB2 H 1 1.509 0.005 . 2 . . . . . . . . 6333 1 387 . 1 1 37 37 LYS HD2 H 1 1.598 0.006 . 2 . . . . . . . . 6333 1 388 . 1 1 37 37 LYS HG2 H 1 1.400 0.006 . 2 . . . . . . . . 6333 1 389 . 1 1 37 37 LYS HB3 H 1 1.632 0.005 . 2 . . . . . . . . 6333 1 390 . 1 1 37 37 LYS HD3 H 1 1.663 0.002 . 2 . . . . . . . . 6333 1 391 . 1 1 37 37 LYS HG3 H 1 1.546 0.004 . 2 . . . . . . . . 6333 1 392 . 1 1 37 37 LYS CA C 13 55.867 0.052 . 1 . . . . . . . . 6333 1 393 . 1 1 37 37 LYS CB C 13 31.646 0.046 . 1 . . . . . . . . 6333 1 394 . 1 1 37 37 LYS CD C 13 28.020 0.033 . 1 . . . . . . . . 6333 1 395 . 1 1 37 37 LYS CE C 13 42.495 0.000 . 1 . . . . . . . . 6333 1 396 . 1 1 37 37 LYS CG C 13 25.828 0.049 . 1 . . . . . . . . 6333 1 397 . 1 1 37 37 LYS HA H 1 4.154 0.004 . 1 . . . . . . . . 6333 1 398 . 1 1 37 37 LYS N N 15 119.401 0.010 . 1 . . . . . . . . 6333 1 399 . 1 1 37 37 LYS H H 1 7.828 0.020 . 1 . . . . . . . . 6333 1 400 . 1 1 37 37 LYS HE2 H 1 2.966 0.015 . 1 . . . . . . . . 6333 1 401 . 1 1 38 38 ALA CA C 13 51.580 0.040 . 1 . . . . . . . . 6333 1 402 . 1 1 38 38 ALA CB C 13 19.864 0.038 . 1 . . . . . . . . 6333 1 403 . 1 1 38 38 ALA HA H 1 4.296 0.002 . 1 . . . . . . . . 6333 1 404 . 1 1 38 38 ALA N N 15 122.797 0.061 . 1 . . . . . . . . 6333 1 405 . 1 1 38 38 ALA H H 1 8.564 0.008 . 1 . . . . . . . . 6333 1 406 . 1 1 38 38 ALA HB1 H 1 1.543 0.004 . 1 . . . . . . . . 6333 1 407 . 1 1 38 38 ALA HB2 H 1 1.543 0.004 . 1 . . . . . . . . 6333 1 408 . 1 1 38 38 ALA HB3 H 1 1.543 0.004 . 1 . . . . . . . . 6333 1 409 . 1 1 39 39 LYS HB2 H 1 1.757 0.002 . 2 . . . . . . . . 6333 1 410 . 1 1 39 39 LYS HG2 H 1 1.464 0.005 . 2 . . . . . . . . 6333 1 411 . 1 1 39 39 LYS HB3 H 1 1.891 0.002 . 2 . . . . . . . . 6333 1 412 . 1 1 39 39 LYS HG3 H 1 1.600 0.004 . 2 . . . . . . . . 6333 1 413 . 1 1 39 39 LYS CA C 13 61.258 0.016 . 1 . . . . . . . . 6333 1 414 . 1 1 39 39 LYS CB C 13 32.217 0.002 . 1 . . . . . . . . 6333 1 415 . 1 1 39 39 LYS CD C 13 29.516 0.002 . 1 . . . . . . . . 6333 1 416 . 1 1 39 39 LYS CE C 13 41.909 0.002 . 1 . . . . . . . . 6333 1 417 . 1 1 39 39 LYS CG C 13 25.766 0.019 . 1 . . . . . . . . 6333 1 418 . 1 1 39 39 LYS HA H 1 3.834 0.005 . 1 . . . . . . . . 6333 1 419 . 1 1 39 39 LYS N N 15 122.725 0.061 . 1 . . . . . . . . 6333 1 420 . 1 1 39 39 LYS H H 1 8.645 0.008 . 1 . . . . . . . . 6333 1 421 . 1 1 39 39 LYS HE2 H 1 2.929 0.012 . 1 . . . . . . . . 6333 1 422 . 1 1 40 40 LYS HB2 H 1 1.757 0.020 . 2 . . . . . . . . 6333 1 423 . 1 1 40 40 LYS HG2 H 1 1.445 0.013 . 2 . . . . . . . . 6333 1 424 . 1 1 40 40 LYS HB3 H 1 1.817 0.009 . 2 . . . . . . . . 6333 1 425 . 1 1 40 40 LYS HG3 H 1 1.462 0.003 . 2 . . . . . . . . 6333 1 426 . 1 1 40 40 LYS CA C 13 58.466 0.018 . 1 . . . . . . . . 6333 1 427 . 1 1 40 40 LYS CB C 13 31.837 0.105 . 1 . . . . . . . . 6333 1 428 . 1 1 40 40 LYS CD C 13 28.512 0.022 . 1 . . . . . . . . 6333 1 429 . 1 1 40 40 LYS CE C 13 42.079 0.012 . 1 . . . . . . . . 6333 1 430 . 1 1 40 40 LYS CG C 13 24.600 0.020 . 1 . . . . . . . . 6333 1 431 . 1 1 40 40 LYS HA H 1 4.104 0.004 . 1 . . . . . . . . 6333 1 432 . 1 1 40 40 LYS N N 15 115.683 0.111 . 1 . . . . . . . . 6333 1 433 . 1 1 40 40 LYS H H 1 8.429 0.006 . 1 . . . . . . . . 6333 1 434 . 1 1 40 40 LYS HD2 H 1 1.657 0.003 . 1 . . . . . . . . 6333 1 435 . 1 1 40 40 LYS HE2 H 1 2.951 0.002 . 1 . . . . . . . . 6333 1 436 . 1 1 41 41 GLU HB2 H 1 1.933 0.006 . 2 . . . . . . . . 6333 1 437 . 1 1 41 41 GLU HG2 H 1 2.151 0.003 . 2 . . . . . . . . 6333 1 438 . 1 1 41 41 GLU HB3 H 1 2.237 0.005 . 2 . . . . . . . . 6333 1 439 . 1 1 41 41 GLU HG3 H 1 2.261 0.002 . 2 . . . . . . . . 6333 1 440 . 1 1 41 41 GLU CA C 13 59.089 0.035 . 1 . . . . . . . . 6333 1 441 . 1 1 41 41 GLU CB C 13 29.376 0.042 . 1 . . . . . . . . 6333 1 442 . 1 1 41 41 GLU CG C 13 37.637 0.021 . 1 . . . . . . . . 6333 1 443 . 1 1 41 41 GLU HA H 1 4.130 0.004 . 1 . . . . . . . . 6333 1 444 . 1 1 41 41 GLU N N 15 119.339 0.046 . 1 . . . . . . . . 6333 1 445 . 1 1 41 41 GLU H H 1 7.480 0.005 . 1 . . . . . . . . 6333 1 446 . 1 1 42 42 LEU HB2 H 1 1.302 0.007 . 2 . . . . . . . . 6333 1 447 . 1 1 42 42 LEU HB3 H 1 2.078 0.008 . 2 . . . . . . . . 6333 1 448 . 1 1 42 42 LEU CA C 13 58.941 0.065 . 1 . . . . . . . . 6333 1 449 . 1 1 42 42 LEU CB C 13 41.714 0.059 . 1 . . . . . . . . 6333 1 450 . 1 1 42 42 LEU CD1 C 13 26.321 0.017 . 2 . . . . . . . . 6333 1 451 . 1 1 42 42 LEU CD2 C 13 25.483 0.017 . 2 . . . . . . . . 6333 1 452 . 1 1 42 42 LEU CG C 13 28.173 0.044 . 1 . . . . . . . . 6333 1 453 . 1 1 42 42 LEU HA H 1 3.887 0.006 . 1 . . . . . . . . 6333 1 454 . 1 1 42 42 LEU HG H 1 1.695 0.005 . 1 . . . . . . . . 6333 1 455 . 1 1 42 42 LEU N N 15 122.026 0.051 . 1 . . . . . . . . 6333 1 456 . 1 1 42 42 LEU H H 1 7.631 0.010 . 1 . . . . . . . . 6333 1 457 . 1 1 42 42 LEU HD11 H 1 0.830 0.003 . 2 . . . . . . . . 6333 1 458 . 1 1 42 42 LEU HD12 H 1 0.830 0.003 . 2 . . . . . . . . 6333 1 459 . 1 1 42 42 LEU HD13 H 1 0.830 0.003 . 2 . . . . . . . . 6333 1 460 . 1 1 42 42 LEU HD21 H 1 0.857 0.001 . 2 . . . . . . . . 6333 1 461 . 1 1 42 42 LEU HD22 H 1 0.857 0.001 . 2 . . . . . . . . 6333 1 462 . 1 1 42 42 LEU HD23 H 1 0.857 0.001 . 2 . . . . . . . . 6333 1 463 . 1 1 43 43 GLU HG2 H 1 1.980 0.003 . 2 . . . . . . . . 6333 1 464 . 1 1 43 43 GLU HG3 H 1 2.094 0.006 . 2 . . . . . . . . 6333 1 465 . 1 1 43 43 GLU CA C 13 59.979 0.044 . 1 . . . . . . . . 6333 1 466 . 1 1 43 43 GLU CB C 13 29.978 0.002 . 1 . . . . . . . . 6333 1 467 . 1 1 43 43 GLU CG C 13 35.627 0.053 . 1 . . . . . . . . 6333 1 468 . 1 1 43 43 GLU HA H 1 3.674 0.005 . 1 . . . . . . . . 6333 1 469 . 1 1 43 43 GLU N N 15 119.439 0.082 . 1 . . . . . . . . 6333 1 470 . 1 1 43 43 GLU H H 1 8.612 0.009 . 1 . . . . . . . . 6333 1 471 . 1 1 44 44 ALA CA C 13 54.873 0.025 . 1 . . . . . . . . 6333 1 472 . 1 1 44 44 ALA CB C 13 17.989 0.061 . 1 . . . . . . . . 6333 1 473 . 1 1 44 44 ALA HA H 1 3.993 0.003 . 1 . . . . . . . . 6333 1 474 . 1 1 44 44 ALA N N 15 118.638 0.088 . 1 . . . . . . . . 6333 1 475 . 1 1 44 44 ALA H H 1 7.650 0.019 . 1 . . . . . . . . 6333 1 476 . 1 1 44 44 ALA HB1 H 1 1.435 0.004 . 1 . . . . . . . . 6333 1 477 . 1 1 44 44 ALA HB2 H 1 1.435 0.004 . 1 . . . . . . . . 6333 1 478 . 1 1 44 44 ALA HB3 H 1 1.435 0.004 . 1 . . . . . . . . 6333 1 479 . 1 1 45 45 LYS HB2 H 1 1.713 0.004 . 2 . . . . . . . . 6333 1 480 . 1 1 45 45 LYS HD2 H 1 1.423 0.005 . 2 . . . . . . . . 6333 1 481 . 1 1 45 45 LYS HG2 H 1 1.106 0.006 . 2 . . . . . . . . 6333 1 482 . 1 1 45 45 LYS HB3 H 1 1.771 0.003 . 2 . . . . . . . . 6333 1 483 . 1 1 45 45 LYS HD3 H 1 1.516 0.006 . 2 . . . . . . . . 6333 1 484 . 1 1 45 45 LYS HG3 H 1 1.338 0.006 . 2 . . . . . . . . 6333 1 485 . 1 1 45 45 LYS CA C 13 57.849 0.051 . 1 . . . . . . . . 6333 1 486 . 1 1 45 45 LYS CB C 13 31.399 0.012 . 1 . . . . . . . . 6333 1 487 . 1 1 45 45 LYS CD C 13 27.861 0.016 . 1 . . . . . . . . 6333 1 488 . 1 1 45 45 LYS CG C 13 23.922 0.050 . 1 . . . . . . . . 6333 1 489 . 1 1 45 45 LYS HA H 1 3.849 0.003 . 1 . . . . . . . . 6333 1 490 . 1 1 45 45 LYS N N 15 119.228 0.000 . 1 . . . . . . . . 6333 1 491 . 1 1 45 45 LYS H H 1 7.425 0.013 . 1 . . . . . . . . 6333 1 492 . 1 1 45 45 LYS HE2 H 1 2.817 0.011 . 1 . . . . . . . . 6333 1 493 . 1 1 46 46 ILE HG12 H 1 0.830 0.004 . 2 . . . . . . . . 6333 1 494 . 1 1 46 46 ILE HG13 H 1 2.031 0.005 . 2 . . . . . . . . 6333 1 495 . 1 1 46 46 ILE CA C 13 66.942 0.100 . 1 . . . . . . . . 6333 1 496 . 1 1 46 46 ILE CB C 13 38.267 0.025 . 1 . . . . . . . . 6333 1 497 . 1 1 46 46 ILE CD1 C 13 14.446 0.014 . 1 . . . . . . . . 6333 1 498 . 1 1 46 46 ILE CG1 C 13 32.029 0.033 . 1 . . . . . . . . 6333 1 499 . 1 1 46 46 ILE CG2 C 13 17.413 0.035 . 1 . . . . . . . . 6333 1 500 . 1 1 46 46 ILE HA H 1 3.607 0.005 . 1 . . . . . . . . 6333 1 501 . 1 1 46 46 ILE HB H 1 1.927 0.006 . 1 . . . . . . . . 6333 1 502 . 1 1 46 46 ILE N N 15 118.812 0.032 . 1 . . . . . . . . 6333 1 503 . 1 1 46 46 ILE H H 1 8.153 0.010 . 1 . . . . . . . . 6333 1 504 . 1 1 46 46 ILE HD11 H 1 0.828 0.003 . 1 . . . . . . . . 6333 1 505 . 1 1 46 46 ILE HD12 H 1 0.828 0.003 . 1 . . . . . . . . 6333 1 506 . 1 1 46 46 ILE HD13 H 1 0.828 0.003 . 1 . . . . . . . . 6333 1 507 . 1 1 46 46 ILE HG21 H 1 1.053 0.002 . 1 . . . . . . . . 6333 1 508 . 1 1 46 46 ILE HG22 H 1 1.053 0.002 . 1 . . . . . . . . 6333 1 509 . 1 1 46 46 ILE HG23 H 1 1.053 0.002 . 1 . . . . . . . . 6333 1 510 . 1 1 47 47 LEU HB2 H 1 1.577 0.004 . 2 . . . . . . . . 6333 1 511 . 1 1 47 47 LEU HB3 H 1 1.878 0.005 . 2 . . . . . . . . 6333 1 512 . 1 1 47 47 LEU CA C 13 57.610 0.043 . 1 . . . . . . . . 6333 1 513 . 1 1 47 47 LEU CB C 13 40.421 0.092 . 1 . . . . . . . . 6333 1 514 . 1 1 47 47 LEU CD1 C 13 25.801 0.080 . 2 . . . . . . . . 6333 1 515 . 1 1 47 47 LEU CD2 C 13 21.578 0.028 . 2 . . . . . . . . 6333 1 516 . 1 1 47 47 LEU CG C 13 27.220 0.007 . 1 . . . . . . . . 6333 1 517 . 1 1 47 47 LEU HA H 1 4.260 0.006 . 1 . . . . . . . . 6333 1 518 . 1 1 47 47 LEU HG H 1 1.865 0.005 . 1 . . . . . . . . 6333 1 519 . 1 1 47 47 LEU N N 15 117.266 0.026 . 1 . . . . . . . . 6333 1 520 . 1 1 47 47 LEU H H 1 8.405 0.010 . 1 . . . . . . . . 6333 1 521 . 1 1 47 47 LEU HD11 H 1 0.886 0.003 . 2 . . . . . . . . 6333 1 522 . 1 1 47 47 LEU HD12 H 1 0.886 0.003 . 2 . . . . . . . . 6333 1 523 . 1 1 47 47 LEU HD13 H 1 0.886 0.003 . 2 . . . . . . . . 6333 1 524 . 1 1 47 47 LEU HD21 H 1 0.737 0.004 . 2 . . . . . . . . 6333 1 525 . 1 1 47 47 LEU HD22 H 1 0.737 0.004 . 2 . . . . . . . . 6333 1 526 . 1 1 47 47 LEU HD23 H 1 0.737 0.004 . 2 . . . . . . . . 6333 1 527 . 1 1 48 48 HIS HB2 H 1 3.138 0.006 . 2 . . . . . . . . 6333 1 528 . 1 1 48 48 HIS HB3 H 1 3.296 0.002 . 2 . . . . . . . . 6333 1 529 . 1 1 48 48 HIS CA C 13 59.861 0.050 . 1 . . . . . . . . 6333 1 530 . 1 1 48 48 HIS CB C 13 29.308 0.031 . 1 . . . . . . . . 6333 1 531 . 1 1 48 48 HIS CD2 C 13 120.019 0.045 . 1 . . . . . . . . 6333 1 532 . 1 1 48 48 HIS HA H 1 4.433 0.002 . 1 . . . . . . . . 6333 1 533 . 1 1 48 48 HIS HD2 H 1 6.739 0.001 . 1 . . . . . . . . 6333 1 534 . 1 1 48 48 HIS N N 15 121.202 0.050 . 1 . . . . . . . . 6333 1 535 . 1 1 48 48 HIS H H 1 7.949 0.017 . 1 . . . . . . . . 6333 1 536 . 1 1 49 49 TYR HB2 H 1 3.249 0.010 . 2 . . . . . . . . 6333 1 537 . 1 1 49 49 TYR HB3 H 1 3.378 0.014 . 2 . . . . . . . . 6333 1 538 . 1 1 49 49 TYR CA C 13 58.183 0.010 . 1 . . . . . . . . 6333 1 539 . 1 1 49 49 TYR CB C 13 36.864 0.026 . 1 . . . . . . . . 6333 1 540 . 1 1 49 49 TYR HA H 1 4.555 0.002 . 1 . . . . . . . . 6333 1 541 . 1 1 49 49 TYR N N 15 118.778 0.030 . 1 . . . . . . . . 6333 1 542 . 1 1 49 49 TYR H H 1 8.325 0.027 . 1 . . . . . . . . 6333 1 543 . 1 1 49 49 TYR HD1 H 1 6.967 0.008 . 1 . . . . . . . . 6333 1 544 . 1 1 49 49 TYR CD1 C 13 132.211 0.042 . 1 . . . . . . . . 6333 1 545 . 1 1 49 49 TYR HE1 H 1 6.727 0.002 . 1 . . . . . . . . 6333 1 546 . 1 1 49 49 TYR CE1 C 13 117.930 0.016 . 1 . . . . . . . . 6333 1 547 . 1 1 50 50 TYR HB2 H 1 3.129 0.009 . 2 . . . . . . . . 6333 1 548 . 1 1 50 50 TYR HB3 H 1 3.272 0.012 . 2 . . . . . . . . 6333 1 549 . 1 1 50 50 TYR CA C 13 60.255 0.051 . 1 . . . . . . . . 6333 1 550 . 1 1 50 50 TYR CB C 13 38.735 0.090 . 1 . . . . . . . . 6333 1 551 . 1 1 50 50 TYR HA H 1 4.062 0.006 . 1 . . . . . . . . 6333 1 552 . 1 1 50 50 TYR N N 15 120.450 0.024 . 1 . . . . . . . . 6333 1 553 . 1 1 50 50 TYR H H 1 8.593 0.011 . 1 . . . . . . . . 6333 1 554 . 1 1 50 50 TYR HD1 H 1 6.571 0.005 . 1 . . . . . . . . 6333 1 555 . 1 1 50 50 TYR CD1 C 13 132.900 0.009 . 1 . . . . . . . . 6333 1 556 . 1 1 50 50 TYR HE1 H 1 6.484 0.004 . 1 . . . . . . . . 6333 1 557 . 1 1 50 50 TYR CE1 C 13 116.754 0.041 . 1 . . . . . . . . 6333 1 558 . 1 1 51 51 ASP HB2 H 1 2.602 0.003 . 2 . . . . . . . . 6333 1 559 . 1 1 51 51 ASP HB3 H 1 2.839 0.005 . 2 . . . . . . . . 6333 1 560 . 1 1 51 51 ASP CA C 13 56.575 0.028 . 1 . . . . . . . . 6333 1 561 . 1 1 51 51 ASP CB C 13 40.744 0.032 . 1 . . . . . . . . 6333 1 562 . 1 1 51 51 ASP HA H 1 4.014 0.005 . 1 . . . . . . . . 6333 1 563 . 1 1 51 51 ASP N N 15 119.246 0.015 . 1 . . . . . . . . 6333 1 564 . 1 1 51 51 ASP H H 1 8.381 0.012 . 1 . . . . . . . . 6333 1 565 . 1 1 52 52 GLU HB2 H 1 2.021 0.004 . 2 . . . . . . . . 6333 1 566 . 1 1 52 52 GLU HG2 H 1 2.129 0.024 . 2 . . . . . . . . 6333 1 567 . 1 1 52 52 GLU HB3 H 1 2.096 0.004 . 2 . . . . . . . . 6333 1 568 . 1 1 52 52 GLU HG3 H 1 2.256 0.002 . 2 . . . . . . . . 6333 1 569 . 1 1 52 52 GLU CA C 13 57.166 0.062 . 1 . . . . . . . . 6333 1 570 . 1 1 52 52 GLU CB C 13 30.779 0.023 . 1 . . . . . . . . 6333 1 571 . 1 1 52 52 GLU CG C 13 36.715 0.105 . 1 . . . . . . . . 6333 1 572 . 1 1 52 52 GLU HA H 1 4.090 0.003 . 1 . . . . . . . . 6333 1 573 . 1 1 52 52 GLU N N 15 116.484 0.023 . 1 . . . . . . . . 6333 1 574 . 1 1 52 52 GLU H H 1 7.340 0.008 . 1 . . . . . . . . 6333 1 575 . 1 1 53 53 LEU HB2 H 1 0.970 0.005 . 2 . . . . . . . . 6333 1 576 . 1 1 53 53 LEU HB3 H 1 1.698 0.003 . 2 . . . . . . . . 6333 1 577 . 1 1 53 53 LEU CA C 13 54.996 0.047 . 1 . . . . . . . . 6333 1 578 . 1 1 53 53 LEU CB C 13 43.886 0.020 . 1 . . . . . . . . 6333 1 579 . 1 1 53 53 LEU CD1 C 13 27.857 0.022 . 2 . . . . . . . . 6333 1 580 . 1 1 53 53 LEU CD2 C 13 22.816 0.024 . 2 . . . . . . . . 6333 1 581 . 1 1 53 53 LEU CG C 13 25.726 0.027 . 1 . . . . . . . . 6333 1 582 . 1 1 53 53 LEU HA H 1 4.305 0.004 . 1 . . . . . . . . 6333 1 583 . 1 1 53 53 LEU HG H 1 2.156 0.005 . 1 . . . . . . . . 6333 1 584 . 1 1 53 53 LEU N N 15 119.728 0.042 . 1 . . . . . . . . 6333 1 585 . 1 1 53 53 LEU H H 1 7.146 0.007 . 1 . . . . . . . . 6333 1 586 . 1 1 53 53 LEU HD11 H 1 0.826 0.005 . 2 . . . . . . . . 6333 1 587 . 1 1 53 53 LEU HD12 H 1 0.826 0.005 . 2 . . . . . . . . 6333 1 588 . 1 1 53 53 LEU HD13 H 1 0.826 0.005 . 2 . . . . . . . . 6333 1 589 . 1 1 53 53 LEU HD21 H 1 0.989 0.002 . 2 . . . . . . . . 6333 1 590 . 1 1 53 53 LEU HD22 H 1 0.989 0.002 . 2 . . . . . . . . 6333 1 591 . 1 1 53 53 LEU HD23 H 1 0.989 0.002 . 2 . . . . . . . . 6333 1 592 . 1 1 54 54 GLU HB2 H 1 1.875 0.006 . 2 . . . . . . . . 6333 1 593 . 1 1 54 54 GLU HB3 H 1 2.045 0.004 . 2 . . . . . . . . 6333 1 594 . 1 1 54 54 GLU CA C 13 54.523 0.127 . 1 . . . . . . . . 6333 1 595 . 1 1 54 54 GLU CB C 13 33.931 0.026 . 1 . . . . . . . . 6333 1 596 . 1 1 54 54 GLU CG C 13 36.033 0.008 . 1 . . . . . . . . 6333 1 597 . 1 1 54 54 GLU HA H 1 4.592 0.003 . 1 . . . . . . . . 6333 1 598 . 1 1 54 54 GLU N N 15 118.007 0.010 . 1 . . . . . . . . 6333 1 599 . 1 1 54 54 GLU H H 1 8.266 0.004 . 1 . . . . . . . . 6333 1 600 . 1 1 54 54 GLU HG2 H 1 2.191 0.005 . 1 . . . . . . . . 6333 1 601 . 1 1 55 55 GLY HA2 H 1 3.784 0.005 . 2 . . . . . . . . 6333 1 602 . 1 1 55 55 GLY HA3 H 1 3.967 0.004 . 2 . . . . . . . . 6333 1 603 . 1 1 55 55 GLY CA C 13 46.719 0.025 . 1 . . . . . . . . 6333 1 604 . 1 1 55 55 GLY N N 15 108.146 0.124 . 1 . . . . . . . . 6333 1 605 . 1 1 55 55 GLY H H 1 8.590 0.014 . 1 . . . . . . . . 6333 1 606 . 1 1 56 56 ASP HB2 H 1 2.623 0.003 . 2 . . . . . . . . 6333 1 607 . 1 1 56 56 ASP HB3 H 1 2.741 0.003 . 2 . . . . . . . . 6333 1 608 . 1 1 56 56 ASP CA C 13 57.534 0.036 . 1 . . . . . . . . 6333 1 609 . 1 1 56 56 ASP CB C 13 40.015 0.012 . 1 . . . . . . . . 6333 1 610 . 1 1 56 56 ASP HA H 1 4.341 0.005 . 1 . . . . . . . . 6333 1 611 . 1 1 57 57 ALA CA C 13 55.035 0.027 . 1 . . . . . . . . 6333 1 612 . 1 1 57 57 ALA CB C 13 18.486 0.025 . 1 . . . . . . . . 6333 1 613 . 1 1 57 57 ALA HA H 1 4.275 0.003 . 1 . . . . . . . . 6333 1 614 . 1 1 57 57 ALA N N 15 123.134 0.000 . 1 . . . . . . . . 6333 1 615 . 1 1 57 57 ALA H H 1 8.383 0.005 . 1 . . . . . . . . 6333 1 616 . 1 1 57 57 ALA HB1 H 1 1.663 0.002 . 1 . . . . . . . . 6333 1 617 . 1 1 57 57 ALA HB2 H 1 1.663 0.002 . 1 . . . . . . . . 6333 1 618 . 1 1 57 57 ALA HB3 H 1 1.663 0.002 . 1 . . . . . . . . 6333 1 619 . 1 1 58 58 LYS HB2 H 1 1.042 0.008 . 2 . . . . . . . . 6333 1 620 . 1 1 58 58 LYS HD2 H 1 1.299 0.017 . 2 . . . . . . . . 6333 1 621 . 1 1 58 58 LYS HE2 H 1 2.071 0.010 . 2 . . . . . . . . 6333 1 622 . 1 1 58 58 LYS HG2 H 1 0.848 0.012 . 2 . . . . . . . . 6333 1 623 . 1 1 58 58 LYS HB3 H 1 1.819 0.006 . 2 . . . . . . . . 6333 1 624 . 1 1 58 58 LYS HD3 H 1 1.318 0.010 . 2 . . . . . . . . 6333 1 625 . 1 1 58 58 LYS HE3 H 1 2.349 0.004 . 2 . . . . . . . . 6333 1 626 . 1 1 58 58 LYS HG3 H 1 1.211 0.004 . 2 . . . . . . . . 6333 1 627 . 1 1 58 58 LYS CA C 13 58.473 0.027 . 1 . . . . . . . . 6333 1 628 . 1 1 58 58 LYS CB C 13 31.674 0.031 . 1 . . . . . . . . 6333 1 629 . 1 1 58 58 LYS CD C 13 28.684 0.022 . 1 . . . . . . . . 6333 1 630 . 1 1 58 58 LYS CE C 13 41.801 0.001 . 1 . . . . . . . . 6333 1 631 . 1 1 58 58 LYS CG C 13 24.532 0.043 . 1 . . . . . . . . 6333 1 632 . 1 1 58 58 LYS HA H 1 3.676 0.005 . 1 . . . . . . . . 6333 1 633 . 1 1 58 58 LYS N N 15 119.688 0.074 . 1 . . . . . . . . 6333 1 634 . 1 1 58 58 LYS H H 1 7.109 0.007 . 1 . . . . . . . . 6333 1 635 . 1 1 59 59 LYS HG2 H 1 1.360 0.004 . 2 . . . . . . . . 6333 1 636 . 1 1 59 59 LYS HG3 H 1 1.516 0.001 . 2 . . . . . . . . 6333 1 637 . 1 1 59 59 LYS CA C 13 60.235 0.039 . 1 . . . . . . . . 6333 1 638 . 1 1 59 59 LYS CB C 13 32.137 0.108 . 1 . . . . . . . . 6333 1 639 . 1 1 59 59 LYS CD C 13 29.353 0.024 . 1 . . . . . . . . 6333 1 640 . 1 1 59 59 LYS CE C 13 42.156 0.011 . 1 . . . . . . . . 6333 1 641 . 1 1 59 59 LYS CG C 13 25.134 0.037 . 1 . . . . . . . . 6333 1 642 . 1 1 59 59 LYS HA H 1 3.939 0.004 . 1 . . . . . . . . 6333 1 643 . 1 1 59 59 LYS N N 15 121.788 0.067 . 1 . . . . . . . . 6333 1 644 . 1 1 59 59 LYS H H 1 7.652 0.012 . 1 . . . . . . . . 6333 1 645 . 1 1 59 59 LYS HB2 H 1 1.952 0.004 . 1 . . . . . . . . 6333 1 646 . 1 1 59 59 LYS HD2 H 1 1.670 0.005 . 1 . . . . . . . . 6333 1 647 . 1 1 59 59 LYS HE2 H 1 2.941 0.003 . 1 . . . . . . . . 6333 1 648 . 1 1 60 60 GLU HB2 H 1 2.040 0.005 . 2 . . . . . . . . 6333 1 649 . 1 1 60 60 GLU HG2 H 1 2.170 0.003 . 2 . . . . . . . . 6333 1 650 . 1 1 60 60 GLU HB3 H 1 2.070 0.002 . 2 . . . . . . . . 6333 1 651 . 1 1 60 60 GLU HG3 H 1 2.369 0.010 . 2 . . . . . . . . 6333 1 652 . 1 1 60 60 GLU CA C 13 59.282 0.077 . 1 . . . . . . . . 6333 1 653 . 1 1 60 60 GLU CB C 13 29.743 0.058 . 1 . . . . . . . . 6333 1 654 . 1 1 60 60 GLU CG C 13 36.447 0.030 . 1 . . . . . . . . 6333 1 655 . 1 1 60 60 GLU HA H 1 3.946 0.004 . 1 . . . . . . . . 6333 1 656 . 1 1 60 60 GLU N N 15 119.416 0.069 . 1 . . . . . . . . 6333 1 657 . 1 1 60 60 GLU H H 1 8.001 0.012 . 1 . . . . . . . . 6333 1 658 . 1 1 61 61 ALA CA C 13 55.912 0.048 . 1 . . . . . . . . 6333 1 659 . 1 1 61 61 ALA CB C 13 18.405 0.027 . 1 . . . . . . . . 6333 1 660 . 1 1 61 61 ALA HA H 1 3.345 0.004 . 1 . . . . . . . . 6333 1 661 . 1 1 61 61 ALA N N 15 121.867 0.051 . 1 . . . . . . . . 6333 1 662 . 1 1 61 61 ALA H H 1 7.742 0.022 . 1 . . . . . . . . 6333 1 663 . 1 1 61 61 ALA HB1 H 1 0.493 0.002 . 1 . . . . . . . . 6333 1 664 . 1 1 61 61 ALA HB2 H 1 0.493 0.002 . 1 . . . . . . . . 6333 1 665 . 1 1 61 61 ALA HB3 H 1 0.493 0.002 . 1 . . . . . . . . 6333 1 666 . 1 1 62 62 THR CA C 13 67.363 0.016 . 1 . . . . . . . . 6333 1 667 . 1 1 62 62 THR CB C 13 68.843 0.036 . 1 . . . . . . . . 6333 1 668 . 1 1 62 62 THR CG2 C 13 21.622 0.025 . 1 . . . . . . . . 6333 1 669 . 1 1 62 62 THR HA H 1 3.534 0.005 . 1 . . . . . . . . 6333 1 670 . 1 1 62 62 THR HB H 1 4.430 0.004 . 1 . . . . . . . . 6333 1 671 . 1 1 62 62 THR N N 15 114.496 0.050 . 1 . . . . . . . . 6333 1 672 . 1 1 62 62 THR H H 1 8.579 0.008 . 1 . . . . . . . . 6333 1 673 . 1 1 62 62 THR HG21 H 1 1.093 0.004 . 1 . . . . . . . . 6333 1 674 . 1 1 62 62 THR HG22 H 1 1.093 0.004 . 1 . . . . . . . . 6333 1 675 . 1 1 62 62 THR HG23 H 1 1.093 0.004 . 1 . . . . . . . . 6333 1 676 . 1 1 63 63 GLU CA C 13 59.272 0.041 . 1 . . . . . . . . 6333 1 677 . 1 1 63 63 GLU CB C 13 28.767 0.062 . 1 . . . . . . . . 6333 1 678 . 1 1 63 63 GLU CG C 13 35.652 0.032 . 1 . . . . . . . . 6333 1 679 . 1 1 63 63 GLU HA H 1 3.913 0.006 . 1 . . . . . . . . 6333 1 680 . 1 1 63 63 GLU N N 15 120.103 0.068 . 1 . . . . . . . . 6333 1 681 . 1 1 63 63 GLU H H 1 7.502 0.023 . 1 . . . . . . . . 6333 1 682 . 1 1 63 63 GLU HB2 H 1 1.977 0.004 . 1 . . . . . . . . 6333 1 683 . 1 1 63 63 GLU HG2 H 1 2.260 0.003 . 1 . . . . . . . . 6333 1 684 . 1 1 64 64 HIS HB2 H 1 3.342 0.005 . 2 . . . . . . . . 6333 1 685 . 1 1 64 64 HIS HB3 H 1 3.939 0.006 . 2 . . . . . . . . 6333 1 686 . 1 1 64 64 HIS CA C 13 59.961 0.002 . 1 . . . . . . . . 6333 1 687 . 1 1 64 64 HIS CB C 13 30.510 0.025 . 1 . . . . . . . . 6333 1 688 . 1 1 64 64 HIS CD2 C 13 121.755 0.062 . 1 . . . . . . . . 6333 1 689 . 1 1 64 64 HIS HD2 H 1 6.927 0.006 . 1 . . . . . . . . 6333 1 690 . 1 1 64 64 HIS N N 15 120.573 0.029 . 1 . . . . . . . . 6333 1 691 . 1 1 64 64 HIS H H 1 7.899 0.015 . 1 . . . . . . . . 6333 1 692 . 1 1 65 65 LEU HB2 H 1 1.238 0.005 . 2 . . . . . . . . 6333 1 693 . 1 1 65 65 LEU HB3 H 1 1.723 0.005 . 2 . . . . . . . . 6333 1 694 . 1 1 65 65 LEU CA C 13 58.342 0.055 . 1 . . . . . . . . 6333 1 695 . 1 1 65 65 LEU CB C 13 42.091 0.038 . 1 . . . . . . . . 6333 1 696 . 1 1 65 65 LEU CD1 C 13 25.188 0.022 . 2 . . . . . . . . 6333 1 697 . 1 1 65 65 LEU CD2 C 13 23.087 0.019 . 2 . . . . . . . . 6333 1 698 . 1 1 65 65 LEU CG C 13 26.324 0.063 . 1 . . . . . . . . 6333 1 699 . 1 1 65 65 LEU HA H 1 4.143 0.004 . 1 . . . . . . . . 6333 1 700 . 1 1 65 65 LEU HG H 1 1.875 0.005 . 1 . . . . . . . . 6333 1 701 . 1 1 65 65 LEU N N 15 120.320 0.030 . 1 . . . . . . . . 6333 1 702 . 1 1 65 65 LEU H H 1 8.603 0.011 . 1 . . . . . . . . 6333 1 703 . 1 1 65 65 LEU HD11 H 1 0.094 0.007 . 2 . . . . . . . . 6333 1 704 . 1 1 65 65 LEU HD12 H 1 0.094 0.007 . 2 . . . . . . . . 6333 1 705 . 1 1 65 65 LEU HD13 H 1 0.094 0.007 . 2 . . . . . . . . 6333 1 706 . 1 1 65 65 LEU HD21 H 1 1.056 0.003 . 2 . . . . . . . . 6333 1 707 . 1 1 65 65 LEU HD22 H 1 1.056 0.003 . 2 . . . . . . . . 6333 1 708 . 1 1 65 65 LEU HD23 H 1 1.056 0.003 . 2 . . . . . . . . 6333 1 709 . 1 1 66 66 LYS HD2 H 1 1.200 0.005 . 2 . . . . . . . . 6333 1 710 . 1 1 66 66 LYS HE2 H 1 2.055 0.002 . 2 . . . . . . . . 6333 1 711 . 1 1 66 66 LYS HG2 H 1 0.127 0.010 . 2 . . . . . . . . 6333 1 712 . 1 1 66 66 LYS HD3 H 1 1.280 0.004 . 2 . . . . . . . . 6333 1 713 . 1 1 66 66 LYS HE3 H 1 2.235 0.005 . 2 . . . . . . . . 6333 1 714 . 1 1 66 66 LYS HG3 H 1 1.210 0.007 . 2 . . . . . . . . 6333 1 715 . 1 1 66 66 LYS CA C 13 61.279 0.070 . 1 . . . . . . . . 6333 1 716 . 1 1 66 66 LYS CB C 13 32.569 0.021 . 1 . . . . . . . . 6333 1 717 . 1 1 66 66 LYS CD C 13 29.980 0.032 . 1 . . . . . . . . 6333 1 718 . 1 1 66 66 LYS CE C 13 41.762 0.036 . 1 . . . . . . . . 6333 1 719 . 1 1 66 66 LYS CG C 13 27.096 0.054 . 1 . . . . . . . . 6333 1 720 . 1 1 66 66 LYS HA H 1 3.508 0.003 . 1 . . . . . . . . 6333 1 721 . 1 1 66 66 LYS N N 15 119.778 0.088 . 1 . . . . . . . . 6333 1 722 . 1 1 66 66 LYS H H 1 8.785 0.011 . 1 . . . . . . . . 6333 1 723 . 1 1 66 66 LYS HB2 H 1 1.680 0.003 . 1 . . . . . . . . 6333 1 724 . 1 1 67 67 GLY HA2 H 1 3.728 0.008 . 2 . . . . . . . . 6333 1 725 . 1 1 67 67 GLY HA3 H 1 4.123 0.005 . 2 . . . . . . . . 6333 1 726 . 1 1 67 67 GLY CA C 13 47.443 0.015 . 1 . . . . . . . . 6333 1 727 . 1 1 67 67 GLY N N 15 106.444 0.051 . 1 . . . . . . . . 6333 1 728 . 1 1 67 67 GLY H H 1 7.941 0.017 . 1 . . . . . . . . 6333 1 729 . 1 1 68 68 GLY HA2 H 1 2.683 0.008 . 2 . . . . . . . . 6333 1 730 . 1 1 68 68 GLY HA3 H 1 2.913 0.009 . 2 . . . . . . . . 6333 1 731 . 1 1 68 68 GLY CA C 13 46.532 0.033 . 1 . . . . . . . . 6333 1 732 . 1 1 68 68 GLY N N 15 111.210 0.000 . 1 . . . . . . . . 6333 1 733 . 1 1 68 68 GLY H H 1 7.859 0.022 . 1 . . . . . . . . 6333 1 734 . 1 1 69 69 CYS HB2 H 1 2.814 0.004 . 2 . . . . . . . . 6333 1 735 . 1 1 69 69 CYS HB3 H 1 3.444 0.016 . 2 . . . . . . . . 6333 1 736 . 1 1 69 69 CYS CA C 13 60.869 0.025 . 1 . . . . . . . . 6333 1 737 . 1 1 69 69 CYS CB C 13 41.471 0.097 . 1 . . . . . . . . 6333 1 738 . 1 1 69 69 CYS HA H 1 4.009 0.004 . 1 . . . . . . . . 6333 1 739 . 1 1 69 69 CYS N N 15 120.208 0.055 . 1 . . . . . . . . 6333 1 740 . 1 1 69 69 CYS H H 1 8.290 0.027 . 1 . . . . . . . . 6333 1 741 . 1 1 70 70 ARG HB2 H 1 1.880 0.007 . 2 . . . . . . . . 6333 1 742 . 1 1 70 70 ARG HD2 H 1 3.173 0.007 . 2 . . . . . . . . 6333 1 743 . 1 1 70 70 ARG HB3 H 1 2.075 0.002 . 2 . . . . . . . . 6333 1 744 . 1 1 70 70 ARG HD3 H 1 3.279 0.005 . 2 . . . . . . . . 6333 1 745 . 1 1 70 70 ARG CA C 13 60.632 0.012 . 1 . . . . . . . . 6333 1 746 . 1 1 70 70 ARG CB C 13 30.532 0.026 . 1 . . . . . . . . 6333 1 747 . 1 1 70 70 ARG CD C 13 43.863 0.053 . 1 . . . . . . . . 6333 1 748 . 1 1 70 70 ARG CG C 13 28.728 0.020 . 1 . . . . . . . . 6333 1 749 . 1 1 70 70 ARG HA H 1 3.798 0.005 . 1 . . . . . . . . 6333 1 750 . 1 1 70 70 ARG N N 15 120.289 0.002 . 1 . . . . . . . . 6333 1 751 . 1 1 70 70 ARG H H 1 8.742 0.043 . 1 . . . . . . . . 6333 1 752 . 1 1 70 70 ARG HG2 H 1 1.362 0.008 . 1 . . . . . . . . 6333 1 753 . 1 1 71 71 GLU HB2 H 1 2.224 0.012 . 2 . . . . . . . . 6333 1 754 . 1 1 71 71 GLU HG2 H 1 2.485 0.006 . 2 . . . . . . . . 6333 1 755 . 1 1 71 71 GLU HB3 H 1 2.234 0.006 . 2 . . . . . . . . 6333 1 756 . 1 1 71 71 GLU HG3 H 1 2.548 0.004 . 2 . . . . . . . . 6333 1 757 . 1 1 71 71 GLU CA C 13 59.714 0.100 . 1 . . . . . . . . 6333 1 758 . 1 1 71 71 GLU CB C 13 29.443 0.056 . 1 . . . . . . . . 6333 1 759 . 1 1 71 71 GLU CG C 13 36.707 0.035 . 1 . . . . . . . . 6333 1 760 . 1 1 71 71 GLU HA H 1 4.011 0.005 . 1 . . . . . . . . 6333 1 761 . 1 1 71 71 GLU N N 15 120.222 0.116 . 1 . . . . . . . . 6333 1 762 . 1 1 71 71 GLU H H 1 7.723 0.013 . 1 . . . . . . . . 6333 1 763 . 1 1 72 72 ILE HG12 H 1 -0.856 0.005 . 2 . . . . . . . . 6333 1 764 . 1 1 72 72 ILE HG13 H 1 0.722 0.012 . 2 . . . . . . . . 6333 1 765 . 1 1 72 72 ILE CA C 13 64.972 0.071 . 1 . . . . . . . . 6333 1 766 . 1 1 72 72 ILE CB C 13 37.423 0.085 . 1 . . . . . . . . 6333 1 767 . 1 1 72 72 ILE CD1 C 13 12.662 0.014 . 1 . . . . . . . . 6333 1 768 . 1 1 72 72 ILE CG1 C 13 27.330 0.050 . 1 . . . . . . . . 6333 1 769 . 1 1 72 72 ILE CG2 C 13 18.003 0.020 . 1 . . . . . . . . 6333 1 770 . 1 1 72 72 ILE HA H 1 3.088 0.010 . 1 . . . . . . . . 6333 1 771 . 1 1 72 72 ILE HB H 1 1.376 0.008 . 1 . . . . . . . . 6333 1 772 . 1 1 72 72 ILE N N 15 121.569 0.080 . 1 . . . . . . . . 6333 1 773 . 1 1 72 72 ILE H H 1 7.851 0.008 . 1 . . . . . . . . 6333 1 774 . 1 1 72 72 ILE HD11 H 1 -0.417 0.012 . 1 . . . . . . . . 6333 1 775 . 1 1 72 72 ILE HD12 H 1 -0.417 0.012 . 1 . . . . . . . . 6333 1 776 . 1 1 72 72 ILE HD13 H 1 -0.417 0.012 . 1 . . . . . . . . 6333 1 777 . 1 1 72 72 ILE HG21 H 1 0.445 0.005 . 1 . . . . . . . . 6333 1 778 . 1 1 72 72 ILE HG22 H 1 0.445 0.005 . 1 . . . . . . . . 6333 1 779 . 1 1 72 72 ILE HG23 H 1 0.445 0.005 . 1 . . . . . . . . 6333 1 780 . 1 1 73 73 LEU HB2 H 1 1.474 0.007 . 2 . . . . . . . . 6333 1 781 . 1 1 73 73 LEU HB3 H 1 2.093 0.006 . 2 . . . . . . . . 6333 1 782 . 1 1 73 73 LEU CA C 13 58.589 0.055 . 1 . . . . . . . . 6333 1 783 . 1 1 73 73 LEU CB C 13 41.331 0.053 . 1 . . . . . . . . 6333 1 784 . 1 1 73 73 LEU CD2 C 13 24.019 0.023 . 1 . . . . . . . . 6333 1 785 . 1 1 73 73 LEU CG C 13 26.909 0.040 . 1 . . . . . . . . 6333 1 786 . 1 1 73 73 LEU HA H 1 3.778 0.005 . 1 . . . . . . . . 6333 1 787 . 1 1 73 73 LEU HG H 1 1.385 0.004 . 1 . . . . . . . . 6333 1 788 . 1 1 73 73 LEU N N 15 120.588 0.002 . 1 . . . . . . . . 6333 1 789 . 1 1 73 73 LEU H H 1 8.270 0.002 . 1 . . . . . . . . 6333 1 790 . 1 1 73 73 LEU HD21 H 1 0.755 0.006 . 1 . . . . . . . . 6333 1 791 . 1 1 73 73 LEU HD22 H 1 0.755 0.006 . 1 . . . . . . . . 6333 1 792 . 1 1 73 73 LEU HD23 H 1 0.755 0.006 . 1 . . . . . . . . 6333 1 793 . 1 1 74 74 LYS HB2 H 1 1.792 0.020 . 2 . . . . . . . . 6333 1 794 . 1 1 74 74 LYS HG2 H 1 1.244 0.006 . 2 . . . . . . . . 6333 1 795 . 1 1 74 74 LYS HB3 H 1 1.823 0.011 . 2 . . . . . . . . 6333 1 796 . 1 1 74 74 LYS HG3 H 1 1.374 0.007 . 2 . . . . . . . . 6333 1 797 . 1 1 74 74 LYS CA C 13 60.208 0.041 . 1 . . . . . . . . 6333 1 798 . 1 1 74 74 LYS CB C 13 32.270 0.026 . 1 . . . . . . . . 6333 1 799 . 1 1 74 74 LYS CD C 13 29.828 0.044 . 1 . . . . . . . . 6333 1 800 . 1 1 74 74 LYS CE C 13 41.864 0.108 . 1 . . . . . . . . 6333 1 801 . 1 1 74 74 LYS CG C 13 25.198 0.028 . 1 . . . . . . . . 6333 1 802 . 1 1 74 74 LYS HA H 1 3.532 0.006 . 1 . . . . . . . . 6333 1 803 . 1 1 74 74 LYS N N 15 117.416 0.077 . 1 . . . . . . . . 6333 1 804 . 1 1 74 74 LYS H H 1 8.057 0.021 . 1 . . . . . . . . 6333 1 805 . 1 1 74 74 LYS HD2 H 1 1.672 0.003 . 1 . . . . . . . . 6333 1 806 . 1 1 74 74 LYS HE2 H 1 2.876 0.014 . 1 . . . . . . . . 6333 1 807 . 1 1 75 75 HIS HB2 H 1 3.098 0.002 . 2 . . . . . . . . 6333 1 808 . 1 1 75 75 HIS HB3 H 1 3.193 0.006 . 2 . . . . . . . . 6333 1 809 . 1 1 75 75 HIS CA C 13 59.710 0.027 . 1 . . . . . . . . 6333 1 810 . 1 1 75 75 HIS CB C 13 30.898 0.045 . 1 . . . . . . . . 6333 1 811 . 1 1 75 75 HIS CD2 C 13 119.096 0.031 . 1 . . . . . . . . 6333 1 812 . 1 1 75 75 HIS HA H 1 4.251 0.005 . 1 . . . . . . . . 6333 1 813 . 1 1 75 75 HIS HD2 H 1 6.255 0.006 . 1 . . . . . . . . 6333 1 814 . 1 1 75 75 HIS N N 15 118.783 0.008 . 1 . . . . . . . . 6333 1 815 . 1 1 75 75 HIS H H 1 7.718 0.013 . 1 . . . . . . . . 6333 1 816 . 1 1 76 76 VAL CA C 13 66.278 0.037 . 1 . . . . . . . . 6333 1 817 . 1 1 76 76 VAL CB C 13 32.314 0.020 . 1 . . . . . . . . 6333 1 818 . 1 1 76 76 VAL CG1 C 13 23.098 0.027 . 2 . . . . . . . . 6333 1 819 . 1 1 76 76 VAL CG2 C 13 23.192 0.025 . 2 . . . . . . . . 6333 1 820 . 1 1 76 76 VAL HA H 1 3.630 0.006 . 1 . . . . . . . . 6333 1 821 . 1 1 76 76 VAL HB H 1 2.141 0.004 . 1 . . . . . . . . 6333 1 822 . 1 1 76 76 VAL N N 15 114.776 0.090 . 1 . . . . . . . . 6333 1 823 . 1 1 76 76 VAL H H 1 8.226 0.010 . 1 . . . . . . . . 6333 1 824 . 1 1 76 76 VAL HG11 H 1 1.147 0.004 . 2 . . . . . . . . 6333 1 825 . 1 1 76 76 VAL HG12 H 1 1.147 0.004 . 2 . . . . . . . . 6333 1 826 . 1 1 76 76 VAL HG13 H 1 1.147 0.004 . 2 . . . . . . . . 6333 1 827 . 1 1 76 76 VAL HG21 H 1 1.006 0.004 . 2 . . . . . . . . 6333 1 828 . 1 1 76 76 VAL HG22 H 1 1.006 0.004 . 2 . . . . . . . . 6333 1 829 . 1 1 76 76 VAL HG23 H 1 1.006 0.004 . 2 . . . . . . . . 6333 1 830 . 1 1 77 77 VAL CA C 13 61.316 0.085 . 1 . . . . . . . . 6333 1 831 . 1 1 77 77 VAL CB C 13 32.255 0.044 . 1 . . . . . . . . 6333 1 832 . 1 1 77 77 VAL CG1 C 13 22.623 0.020 . 2 . . . . . . . . 6333 1 833 . 1 1 77 77 VAL CG2 C 13 18.000 0.034 . 2 . . . . . . . . 6333 1 834 . 1 1 77 77 VAL HA H 1 4.475 0.004 . 1 . . . . . . . . 6333 1 835 . 1 1 77 77 VAL HB H 1 2.282 0.002 . 1 . . . . . . . . 6333 1 836 . 1 1 77 77 VAL N N 15 107.995 0.076 . 1 . . . . . . . . 6333 1 837 . 1 1 77 77 VAL H H 1 8.361 0.013 . 1 . . . . . . . . 6333 1 838 . 1 1 77 77 VAL HG11 H 1 0.737 0.003 . 2 . . . . . . . . 6333 1 839 . 1 1 77 77 VAL HG12 H 1 0.737 0.003 . 2 . . . . . . . . 6333 1 840 . 1 1 77 77 VAL HG13 H 1 0.737 0.003 . 2 . . . . . . . . 6333 1 841 . 1 1 77 77 VAL HG21 H 1 0.893 0.003 . 2 . . . . . . . . 6333 1 842 . 1 1 77 77 VAL HG22 H 1 0.893 0.003 . 2 . . . . . . . . 6333 1 843 . 1 1 77 77 VAL HG23 H 1 0.893 0.003 . 2 . . . . . . . . 6333 1 844 . 1 1 78 78 GLY HA2 H 1 3.924 0.003 . 2 . . . . . . . . 6333 1 845 . 1 1 78 78 GLY HA3 H 1 4.487 0.008 . 2 . . . . . . . . 6333 1 846 . 1 1 78 78 GLY CA C 13 44.796 0.010 . 1 . . . . . . . . 6333 1 847 . 1 1 78 78 GLY N N 15 112.437 0.034 . 1 . . . . . . . . 6333 1 848 . 1 1 78 78 GLY H H 1 7.455 0.006 . 1 . . . . . . . . 6333 1 849 . 1 1 79 79 GLU HG2 H 1 2.252 0.004 . 2 . . . . . . . . 6333 1 850 . 1 1 79 79 GLU HG3 H 1 2.313 0.005 . 2 . . . . . . . . 6333 1 851 . 1 1 79 79 GLU CA C 13 60.377 0.079 . 1 . . . . . . . . 6333 1 852 . 1 1 79 79 GLU CB C 13 30.039 0.053 . 1 . . . . . . . . 6333 1 853 . 1 1 79 79 GLU CG C 13 36.683 0.039 . 1 . . . . . . . . 6333 1 854 . 1 1 79 79 GLU HA H 1 3.766 0.005 . 1 . . . . . . . . 6333 1 855 . 1 1 79 79 GLU N N 15 118.378 0.164 . 1 . . . . . . . . 6333 1 856 . 1 1 79 79 GLU H H 1 8.513 0.018 . 1 . . . . . . . . 6333 1 857 . 1 1 79 79 GLU HB2 H 1 2.005 0.003 . 1 . . . . . . . . 6333 1 858 . 1 1 80 80 GLU HB2 H 1 2.002 0.014 . 2 . . . . . . . . 6333 1 859 . 1 1 80 80 GLU HB3 H 1 2.029 0.010 . 2 . . . . . . . . 6333 1 860 . 1 1 80 80 GLU CA C 13 60.291 0.035 . 1 . . . . . . . . 6333 1 861 . 1 1 80 80 GLU CB C 13 28.980 0.035 . 1 . . . . . . . . 6333 1 862 . 1 1 80 80 GLU CG C 13 36.857 0.037 . 1 . . . . . . . . 6333 1 863 . 1 1 80 80 GLU HA H 1 4.048 0.004 . 1 . . . . . . . . 6333 1 864 . 1 1 80 80 GLU N N 15 121.148 0.000 . 1 . . . . . . . . 6333 1 865 . 1 1 80 80 GLU H H 1 8.701 0.018 . 1 . . . . . . . . 6333 1 866 . 1 1 80 80 GLU HG2 H 1 2.282 0.005 . 1 . . . . . . . . 6333 1 867 . 1 1 81 81 LYS HB2 H 1 1.554 0.006 . 2 . . . . . . . . 6333 1 868 . 1 1 81 81 LYS HD2 H 1 1.597 0.006 . 2 . . . . . . . . 6333 1 869 . 1 1 81 81 LYS HE2 H 1 2.845 0.005 . 2 . . . . . . . . 6333 1 870 . 1 1 81 81 LYS HG2 H 1 1.341 0.006 . 2 . . . . . . . . 6333 1 871 . 1 1 81 81 LYS HB3 H 1 1.797 0.002 . 2 . . . . . . . . 6333 1 872 . 1 1 81 81 LYS HD3 H 1 1.818 0.004 . 2 . . . . . . . . 6333 1 873 . 1 1 81 81 LYS HE3 H 1 2.956 0.005 . 2 . . . . . . . . 6333 1 874 . 1 1 81 81 LYS HG3 H 1 1.557 0.003 . 2 . . . . . . . . 6333 1 875 . 1 1 81 81 LYS CA C 13 56.853 0.064 . 1 . . . . . . . . 6333 1 876 . 1 1 81 81 LYS CB C 13 29.853 0.041 . 1 . . . . . . . . 6333 1 877 . 1 1 81 81 LYS CD C 13 26.879 0.048 . 1 . . . . . . . . 6333 1 878 . 1 1 81 81 LYS CE C 13 41.471 0.015 . 1 . . . . . . . . 6333 1 879 . 1 1 81 81 LYS CG C 13 23.997 0.028 . 1 . . . . . . . . 6333 1 880 . 1 1 81 81 LYS HA H 1 4.170 0.007 . 1 . . . . . . . . 6333 1 881 . 1 1 81 81 LYS N N 15 121.807 0.046 . 1 . . . . . . . . 6333 1 882 . 1 1 81 81 LYS H H 1 8.814 0.019 . 1 . . . . . . . . 6333 1 883 . 1 1 82 82 ALA CA C 13 55.828 0.062 . 1 . . . . . . . . 6333 1 884 . 1 1 82 82 ALA CB C 13 17.802 0.027 . 1 . . . . . . . . 6333 1 885 . 1 1 82 82 ALA HA H 1 3.762 0.002 . 1 . . . . . . . . 6333 1 886 . 1 1 82 82 ALA N N 15 121.448 0.033 . 1 . . . . . . . . 6333 1 887 . 1 1 82 82 ALA H H 1 8.169 0.002 . 1 . . . . . . . . 6333 1 888 . 1 1 82 82 ALA HB1 H 1 1.325 0.004 . 1 . . . . . . . . 6333 1 889 . 1 1 82 82 ALA HB2 H 1 1.325 0.004 . 1 . . . . . . . . 6333 1 890 . 1 1 82 82 ALA HB3 H 1 1.325 0.004 . 1 . . . . . . . . 6333 1 891 . 1 1 83 83 ALA CA C 13 54.965 0.036 . 1 . . . . . . . . 6333 1 892 . 1 1 83 83 ALA CB C 13 17.695 0.040 . 1 . . . . . . . . 6333 1 893 . 1 1 83 83 ALA HA H 1 4.083 0.003 . 1 . . . . . . . . 6333 1 894 . 1 1 83 83 ALA N N 15 121.147 0.002 . 1 . . . . . . . . 6333 1 895 . 1 1 83 83 ALA H H 1 7.992 0.002 . 1 . . . . . . . . 6333 1 896 . 1 1 83 83 ALA HB1 H 1 1.497 0.003 . 1 . . . . . . . . 6333 1 897 . 1 1 83 83 ALA HB2 H 1 1.497 0.003 . 1 . . . . . . . . 6333 1 898 . 1 1 83 83 ALA HB3 H 1 1.497 0.003 . 1 . . . . . . . . 6333 1 899 . 1 1 84 84 GLU HG2 H 1 2.034 0.005 . 2 . . . . . . . . 6333 1 900 . 1 1 84 84 GLU HG3 H 1 2.401 0.006 . 2 . . . . . . . . 6333 1 901 . 1 1 84 84 GLU CA C 13 59.542 0.066 . 1 . . . . . . . . 6333 1 902 . 1 1 84 84 GLU CB C 13 29.944 0.045 . 1 . . . . . . . . 6333 1 903 . 1 1 84 84 GLU CG C 13 36.138 0.030 . 1 . . . . . . . . 6333 1 904 . 1 1 84 84 GLU HA H 1 4.021 0.003 . 1 . . . . . . . . 6333 1 905 . 1 1 84 84 GLU N N 15 120.928 0.031 . 1 . . . . . . . . 6333 1 906 . 1 1 84 84 GLU H H 1 7.742 0.017 . 1 . . . . . . . . 6333 1 907 . 1 1 84 84 GLU HB2 H 1 2.200 0.003 . 1 . . . . . . . . 6333 1 908 . 1 1 85 85 LEU HB2 H 1 1.101 0.004 . 2 . . . . . . . . 6333 1 909 . 1 1 85 85 LEU HB3 H 1 1.937 0.004 . 2 . . . . . . . . 6333 1 910 . 1 1 85 85 LEU CA C 13 57.851 0.018 . 1 . . . . . . . . 6333 1 911 . 1 1 85 85 LEU CB C 13 41.719 0.051 . 1 . . . . . . . . 6333 1 912 . 1 1 85 85 LEU CD1 C 13 26.343 0.003 . 2 . . . . . . . . 6333 1 913 . 1 1 85 85 LEU CD2 C 13 22.764 0.021 . 2 . . . . . . . . 6333 1 914 . 1 1 85 85 LEU CG C 13 26.632 0.015 . 1 . . . . . . . . 6333 1 915 . 1 1 85 85 LEU HA H 1 3.905 0.005 . 1 . . . . . . . . 6333 1 916 . 1 1 85 85 LEU HG H 1 1.853 0.006 . 1 . . . . . . . . 6333 1 917 . 1 1 85 85 LEU N N 15 120.264 0.090 . 1 . . . . . . . . 6333 1 918 . 1 1 85 85 LEU H H 1 7.990 0.011 . 1 . . . . . . . . 6333 1 919 . 1 1 85 85 LEU HD11 H 1 0.713 0.004 . 2 . . . . . . . . 6333 1 920 . 1 1 85 85 LEU HD12 H 1 0.713 0.004 . 2 . . . . . . . . 6333 1 921 . 1 1 85 85 LEU HD13 H 1 0.713 0.004 . 2 . . . . . . . . 6333 1 922 . 1 1 85 85 LEU HD21 H 1 0.663 0.006 . 2 . . . . . . . . 6333 1 923 . 1 1 85 85 LEU HD22 H 1 0.663 0.006 . 2 . . . . . . . . 6333 1 924 . 1 1 85 85 LEU HD23 H 1 0.663 0.006 . 2 . . . . . . . . 6333 1 925 . 1 1 86 86 LYS HB2 H 1 1.802 0.013 . 2 . . . . . . . . 6333 1 926 . 1 1 86 86 LYS HD2 H 1 1.573 0.005 . 2 . . . . . . . . 6333 1 927 . 1 1 86 86 LYS HB3 H 1 1.960 0.008 . 2 . . . . . . . . 6333 1 928 . 1 1 86 86 LYS HD3 H 1 1.698 0.003 . 2 . . . . . . . . 6333 1 929 . 1 1 86 86 LYS CA C 13 59.901 0.057 . 1 . . . . . . . . 6333 1 930 . 1 1 86 86 LYS CB C 13 32.227 0.000 . 1 . . . . . . . . 6333 1 931 . 1 1 86 86 LYS CD C 13 29.012 0.004 . 1 . . . . . . . . 6333 1 932 . 1 1 86 86 LYS CE C 13 42.394 0.005 . 1 . . . . . . . . 6333 1 933 . 1 1 86 86 LYS CG C 13 24.922 0.005 . 1 . . . . . . . . 6333 1 934 . 1 1 86 86 LYS HA H 1 3.752 0.006 . 1 . . . . . . . . 6333 1 935 . 1 1 86 86 LYS N N 15 121.783 0.002 . 1 . . . . . . . . 6333 1 936 . 1 1 86 86 LYS H H 1 7.982 0.002 . 1 . . . . . . . . 6333 1 937 . 1 1 86 86 LYS HE2 H 1 2.989 0.001 . 1 . . . . . . . . 6333 1 938 . 1 1 86 86 LYS HG2 H 1 1.399 0.001 . 1 . . . . . . . . 6333 1 939 . 1 1 87 87 ASN HB2 H 1 2.803 0.004 . 2 . . . . . . . . 6333 1 940 . 1 1 87 87 ASN HD22 H 1 6.826 0.006 . 1 . . . . . . . . 6333 1 941 . 1 1 87 87 ASN HB3 H 1 2.869 0.003 . 2 . . . . . . . . 6333 1 942 . 1 1 87 87 ASN HD21 H 1 7.587 0.000 . 1 . . . . . . . . 6333 1 943 . 1 1 87 87 ASN CA C 13 56.348 0.040 . 1 . . . . . . . . 6333 1 944 . 1 1 87 87 ASN CB C 13 38.006 0.047 . 1 . . . . . . . . 6333 1 945 . 1 1 87 87 ASN HA H 1 4.386 0.005 . 1 . . . . . . . . 6333 1 946 . 1 1 87 87 ASN N N 15 117.905 0.038 . 1 . . . . . . . . 6333 1 947 . 1 1 87 87 ASN ND2 N 15 112.580 0.011 . 1 . . . . . . . . 6333 1 948 . 1 1 87 87 ASN H H 1 8.276 0.013 . 1 . . . . . . . . 6333 1 949 . 1 1 88 88 LEU HB2 H 1 1.631 0.007 . 2 . . . . . . . . 6333 1 950 . 1 1 88 88 LEU HB3 H 1 1.777 0.008 . 2 . . . . . . . . 6333 1 951 . 1 1 88 88 LEU CA C 13 57.947 0.052 . 1 . . . . . . . . 6333 1 952 . 1 1 88 88 LEU CB C 13 41.816 0.017 . 1 . . . . . . . . 6333 1 953 . 1 1 88 88 LEU CG C 13 26.753 0.065 . 1 . . . . . . . . 6333 1 954 . 1 1 88 88 LEU HA H 1 4.060 0.003 . 1 . . . . . . . . 6333 1 955 . 1 1 88 88 LEU HG H 1 1.543 0.006 . 1 . . . . . . . . 6333 1 956 . 1 1 88 88 LEU N N 15 122.318 0.045 . 1 . . . . . . . . 6333 1 957 . 1 1 88 88 LEU H H 1 7.948 0.033 . 1 . . . . . . . . 6333 1 958 . 1 1 88 88 LEU CD1 C 13 24.459 0.039 . 1 . . . . . . . . 6333 1 959 . 1 1 88 88 LEU HD11 H 1 0.837 0.006 . 1 . . . . . . . . 6333 1 960 . 1 1 88 88 LEU HD12 H 1 0.837 0.006 . 1 . . . . . . . . 6333 1 961 . 1 1 88 88 LEU HD13 H 1 0.837 0.006 . 1 . . . . . . . . 6333 1 962 . 1 1 89 89 LYS HB2 H 1 1.735 0.010 . 2 . . . . . . . . 6333 1 963 . 1 1 89 89 LYS HG2 H 1 1.462 0.009 . 2 . . . . . . . . 6333 1 964 . 1 1 89 89 LYS HB3 H 1 2.172 0.003 . 2 . . . . . . . . 6333 1 965 . 1 1 89 89 LYS HG3 H 1 1.473 0.007 . 2 . . . . . . . . 6333 1 966 . 1 1 89 89 LYS CA C 13 60.105 0.023 . 1 . . . . . . . . 6333 1 967 . 1 1 89 89 LYS CB C 13 31.986 0.005 . 1 . . . . . . . . 6333 1 968 . 1 1 89 89 LYS CD C 13 29.553 0.002 . 1 . . . . . . . . 6333 1 969 . 1 1 89 89 LYS CE C 13 42.136 0.012 . 1 . . . . . . . . 6333 1 970 . 1 1 89 89 LYS CG C 13 24.307 0.024 . 1 . . . . . . . . 6333 1 971 . 1 1 89 89 LYS HA H 1 3.940 0.004 . 1 . . . . . . . . 6333 1 972 . 1 1 89 89 LYS N N 15 122.504 0.100 . 1 . . . . . . . . 6333 1 973 . 1 1 89 89 LYS H H 1 8.155 0.022 . 1 . . . . . . . . 6333 1 974 . 1 1 89 89 LYS HE2 H 1 2.997 0.003 . 1 . . . . . . . . 6333 1 975 . 1 1 90 90 ASP CA C 13 56.949 0.027 . 1 . . . . . . . . 6333 1 976 . 1 1 90 90 ASP CB C 13 39.981 0.058 . 1 . . . . . . . . 6333 1 977 . 1 1 90 90 ASP HA H 1 4.437 0.007 . 1 . . . . . . . . 6333 1 978 . 1 1 90 90 ASP N N 15 121.728 0.097 . 1 . . . . . . . . 6333 1 979 . 1 1 90 90 ASP H H 1 8.968 0.013 . 1 . . . . . . . . 6333 1 980 . 1 1 90 90 ASP HB2 H 1 2.722 0.004 . 1 . . . . . . . . 6333 1 981 . 1 1 91 91 SER HB2 H 1 4.040 0.006 . 2 . . . . . . . . 6333 1 982 . 1 1 91 91 SER HB3 H 1 4.068 0.001 . 2 . . . . . . . . 6333 1 983 . 1 1 91 91 SER CA C 13 59.411 0.051 . 1 . . . . . . . . 6333 1 984 . 1 1 91 91 SER CB C 13 63.924 0.012 . 1 . . . . . . . . 6333 1 985 . 1 1 91 91 SER HA H 1 4.464 0.006 . 1 . . . . . . . . 6333 1 986 . 1 1 91 91 SER N N 15 114.738 0.000 . 1 . . . . . . . . 6333 1 987 . 1 1 91 91 SER H H 1 7.849 0.020 . 1 . . . . . . . . 6333 1 988 . 1 1 92 92 GLY HA2 H 1 3.749 0.002 . 2 . . . . . . . . 6333 1 989 . 1 1 92 92 GLY HA3 H 1 4.280 0.005 . 2 . . . . . . . . 6333 1 990 . 1 1 92 92 GLY CA C 13 45.378 0.009 . 1 . . . . . . . . 6333 1 991 . 1 1 92 92 GLY N N 15 108.384 0.033 . 1 . . . . . . . . 6333 1 992 . 1 1 92 92 GLY H H 1 7.799 0.024 . 1 . . . . . . . . 6333 1 993 . 1 1 93 93 ALA CA C 13 52.776 0.018 . 1 . . . . . . . . 6333 1 994 . 1 1 93 93 ALA CB C 13 19.766 0.111 . 1 . . . . . . . . 6333 1 995 . 1 1 93 93 ALA HA H 1 4.215 0.003 . 1 . . . . . . . . 6333 1 996 . 1 1 93 93 ALA N N 15 122.255 0.071 . 1 . . . . . . . . 6333 1 997 . 1 1 93 93 ALA H H 1 7.182 0.026 . 1 . . . . . . . . 6333 1 998 . 1 1 93 93 ALA HB1 H 1 1.173 0.004 . 1 . . . . . . . . 6333 1 999 . 1 1 93 93 ALA HB2 H 1 1.173 0.004 . 1 . . . . . . . . 6333 1 1000 . 1 1 93 93 ALA HB3 H 1 1.173 0.004 . 1 . . . . . . . . 6333 1 1001 . 1 1 94 94 SER HB2 H 1 4.096 0.004 . 2 . . . . . . . . 6333 1 1002 . 1 1 94 94 SER HB3 H 1 4.397 0.002 . 2 . . . . . . . . 6333 1 1003 . 1 1 94 94 SER CA C 13 57.579 0.037 . 1 . . . . . . . . 6333 1 1004 . 1 1 94 94 SER CB C 13 65.299 0.009 . 1 . . . . . . . . 6333 1 1005 . 1 1 94 94 SER HA H 1 4.385 0.003 . 1 . . . . . . . . 6333 1 1006 . 1 1 94 94 SER N N 15 117.728 0.000 . 1 . . . . . . . . 6333 1 1007 . 1 1 94 94 SER H H 1 8.739 0.004 . 1 . . . . . . . . 6333 1 1008 . 1 1 95 95 LYS HG2 H 1 1.441 0.013 . 2 . . . . . . . . 6333 1 1009 . 1 1 95 95 LYS HG3 H 1 1.532 0.014 . 2 . . . . . . . . 6333 1 1010 . 1 1 95 95 LYS CA C 13 60.273 0.052 . 1 . . . . . . . . 6333 1 1011 . 1 1 95 95 LYS CB C 13 32.158 0.190 . 1 . . . . . . . . 6333 1 1012 . 1 1 95 95 LYS CD C 13 29.540 0.078 . 1 . . . . . . . . 6333 1 1013 . 1 1 95 95 LYS CE C 13 42.157 0.000 . 1 . . . . . . . . 6333 1 1014 . 1 1 95 95 LYS CG C 13 25.184 0.029 . 1 . . . . . . . . 6333 1 1015 . 1 1 95 95 LYS HA H 1 3.909 0.005 . 1 . . . . . . . . 6333 1 1016 . 1 1 95 95 LYS N N 15 121.445 0.164 . 1 . . . . . . . . 6333 1 1017 . 1 1 95 95 LYS H H 1 8.833 0.017 . 1 . . . . . . . . 6333 1 1018 . 1 1 95 95 LYS HD2 H 1 1.731 0.002 . 1 . . . . . . . . 6333 1 1019 . 1 1 95 95 LYS HE2 H 1 3.018 0.002 . 1 . . . . . . . . 6333 1 1020 . 1 1 96 96 GLU HB2 H 1 1.924 0.004 . 2 . . . . . . . . 6333 1 1021 . 1 1 96 96 GLU HG2 H 1 2.237 0.004 . 2 . . . . . . . . 6333 1 1022 . 1 1 96 96 GLU HB3 H 1 2.020 0.004 . 2 . . . . . . . . 6333 1 1023 . 1 1 96 96 GLU HG3 H 1 2.409 0.003 . 2 . . . . . . . . 6333 1 1024 . 1 1 96 96 GLU CA C 13 60.440 0.069 . 1 . . . . . . . . 6333 1 1025 . 1 1 96 96 GLU CB C 13 28.998 0.039 . 1 . . . . . . . . 6333 1 1026 . 1 1 96 96 GLU CG C 13 37.027 0.030 . 1 . . . . . . . . 6333 1 1027 . 1 1 96 96 GLU HA H 1 3.912 0.005 . 1 . . . . . . . . 6333 1 1028 . 1 1 96 96 GLU N N 15 118.280 0.062 . 1 . . . . . . . . 6333 1 1029 . 1 1 96 96 GLU H H 1 8.552 0.011 . 1 . . . . . . . . 6333 1 1030 . 1 1 97 97 GLU HB2 H 1 1.926 0.006 . 2 . . . . . . . . 6333 1 1031 . 1 1 97 97 GLU HG2 H 1 2.144 0.004 . 2 . . . . . . . . 6333 1 1032 . 1 1 97 97 GLU HB3 H 1 2.150 0.003 . 2 . . . . . . . . 6333 1 1033 . 1 1 97 97 GLU HG3 H 1 2.238 0.004 . 2 . . . . . . . . 6333 1 1034 . 1 1 97 97 GLU CA C 13 59.124 0.026 . 1 . . . . . . . . 6333 1 1035 . 1 1 97 97 GLU CB C 13 29.857 0.045 . 1 . . . . . . . . 6333 1 1036 . 1 1 97 97 GLU CG C 13 36.745 0.038 . 1 . . . . . . . . 6333 1 1037 . 1 1 97 97 GLU HA H 1 4.032 0.005 . 1 . . . . . . . . 6333 1 1038 . 1 1 97 97 GLU N N 15 122.952 0.048 . 1 . . . . . . . . 6333 1 1039 . 1 1 97 97 GLU H H 1 7.795 0.005 . 1 . . . . . . . . 6333 1 1040 . 1 1 98 98 LEU HB2 H 1 1.413 0.003 . 2 . . . . . . . . 6333 1 1041 . 1 1 98 98 LEU HB3 H 1 1.627 0.007 . 2 . . . . . . . . 6333 1 1042 . 1 1 98 98 LEU CA C 13 58.149 0.049 . 1 . . . . . . . . 6333 1 1043 . 1 1 98 98 LEU CB C 13 42.088 0.040 . 1 . . . . . . . . 6333 1 1044 . 1 1 98 98 LEU CD1 C 13 24.941 0.041 . 2 . . . . . . . . 6333 1 1045 . 1 1 98 98 LEU CD2 C 13 24.553 0.002 . 2 . . . . . . . . 6333 1 1046 . 1 1 98 98 LEU CG C 13 26.962 0.007 . 1 . . . . . . . . 6333 1 1047 . 1 1 98 98 LEU HA H 1 3.830 0.004 . 1 . . . . . . . . 6333 1 1048 . 1 1 98 98 LEU HG H 1 1.520 0.003 . 1 . . . . . . . . 6333 1 1049 . 1 1 98 98 LEU N N 15 119.829 0.047 . 1 . . . . . . . . 6333 1 1050 . 1 1 98 98 LEU H H 1 8.362 0.003 . 1 . . . . . . . . 6333 1 1051 . 1 1 98 98 LEU HD11 H 1 0.784 0.007 . 2 . . . . . . . . 6333 1 1052 . 1 1 98 98 LEU HD12 H 1 0.784 0.007 . 2 . . . . . . . . 6333 1 1053 . 1 1 98 98 LEU HD13 H 1 0.784 0.007 . 2 . . . . . . . . 6333 1 1054 . 1 1 98 98 LEU HD21 H 1 0.727 0.007 . 2 . . . . . . . . 6333 1 1055 . 1 1 98 98 LEU HD22 H 1 0.727 0.007 . 2 . . . . . . . . 6333 1 1056 . 1 1 98 98 LEU HD23 H 1 0.727 0.007 . 2 . . . . . . . . 6333 1 1057 . 1 1 99 99 LYS HB2 H 1 1.776 0.004 . 2 . . . . . . . . 6333 1 1058 . 1 1 99 99 LYS HB3 H 1 1.863 0.003 . 2 . . . . . . . . 6333 1 1059 . 1 1 99 99 LYS CA C 13 60.436 0.137 . 1 . . . . . . . . 6333 1 1060 . 1 1 99 99 LYS CB C 13 32.644 0.046 . 1 . . . . . . . . 6333 1 1061 . 1 1 99 99 LYS CD C 13 29.946 0.011 . 1 . . . . . . . . 6333 1 1062 . 1 1 99 99 LYS CG C 13 24.655 0.058 . 1 . . . . . . . . 6333 1 1063 . 1 1 99 99 LYS HA H 1 3.610 0.006 . 1 . . . . . . . . 6333 1 1064 . 1 1 99 99 LYS N N 15 119.060 0.099 . 1 . . . . . . . . 6333 1 1065 . 1 1 99 99 LYS H H 1 8.438 0.014 . 1 . . . . . . . . 6333 1 1066 . 1 1 99 99 LYS HD2 H 1 1.580 0.005 . 1 . . . . . . . . 6333 1 1067 . 1 1 99 99 LYS HG2 H 1 1.278 0.005 . 1 . . . . . . . . 6333 1 1068 . 1 1 100 100 ALA CA C 13 55.103 0.044 . 1 . . . . . . . . 6333 1 1069 . 1 1 100 100 ALA CB C 13 17.956 0.070 . 1 . . . . . . . . 6333 1 1070 . 1 1 100 100 ALA HA H 1 4.119 0.003 . 1 . . . . . . . . 6333 1 1071 . 1 1 100 100 ALA N N 15 119.662 0.115 . 1 . . . . . . . . 6333 1 1072 . 1 1 100 100 ALA H H 1 7.514 0.012 . 1 . . . . . . . . 6333 1 1073 . 1 1 100 100 ALA HB1 H 1 1.458 0.001 . 1 . . . . . . . . 6333 1 1074 . 1 1 100 100 ALA HB2 H 1 1.458 0.001 . 1 . . . . . . . . 6333 1 1075 . 1 1 100 100 ALA HB3 H 1 1.458 0.001 . 1 . . . . . . . . 6333 1 1076 . 1 1 101 101 LYS HB2 H 1 1.619 0.004 . 2 . . . . . . . . 6333 1 1077 . 1 1 101 101 LYS HD2 H 1 1.531 0.006 . 2 . . . . . . . . 6333 1 1078 . 1 1 101 101 LYS HE2 H 1 2.831 0.005 . 2 . . . . . . . . 6333 1 1079 . 1 1 101 101 LYS HG2 H 1 1.401 0.000 . 2 . . . . . . . . 6333 1 1080 . 1 1 101 101 LYS HB3 H 1 1.822 0.005 . 2 . . . . . . . . 6333 1 1081 . 1 1 101 101 LYS HD3 H 1 1.621 0.005 . 2 . . . . . . . . 6333 1 1082 . 1 1 101 101 LYS HE3 H 1 2.898 0.011 . 2 . . . . . . . . 6333 1 1083 . 1 1 101 101 LYS HG3 H 1 1.505 0.000 . 2 . . . . . . . . 6333 1 1084 . 1 1 101 101 LYS CA C 13 57.748 0.078 . 1 . . . . . . . . 6333 1 1085 . 1 1 101 101 LYS CB C 13 31.409 0.015 . 1 . . . . . . . . 6333 1 1086 . 1 1 101 101 LYS CD C 13 27.872 0.020 . 1 . . . . . . . . 6333 1 1087 . 1 1 101 101 LYS CE C 13 42.132 0.019 . 1 . . . . . . . . 6333 1 1088 . 1 1 101 101 LYS CG C 13 24.860 0.046 . 1 . . . . . . . . 6333 1 1089 . 1 1 101 101 LYS HA H 1 4.086 0.005 . 1 . . . . . . . . 6333 1 1090 . 1 1 101 101 LYS N N 15 118.430 0.068 . 1 . . . . . . . . 6333 1 1091 . 1 1 101 101 LYS H H 1 7.951 0.013 . 1 . . . . . . . . 6333 1 1092 . 1 1 102 102 VAL CA C 13 67.112 0.034 . 1 . . . . . . . . 6333 1 1093 . 1 1 102 102 VAL CB C 13 31.387 0.013 . 1 . . . . . . . . 6333 1 1094 . 1 1 102 102 VAL CG1 C 13 24.237 0.046 . 2 . . . . . . . . 6333 1 1095 . 1 1 102 102 VAL CG2 C 13 21.840 0.047 . 2 . . . . . . . . 6333 1 1096 . 1 1 102 102 VAL HA H 1 3.470 0.004 . 1 . . . . . . . . 6333 1 1097 . 1 1 102 102 VAL HB H 1 2.131 0.005 . 1 . . . . . . . . 6333 1 1098 . 1 1 102 102 VAL N N 15 122.820 0.000 . 1 . . . . . . . . 6333 1 1099 . 1 1 102 102 VAL H H 1 8.741 0.005 . 1 . . . . . . . . 6333 1 1100 . 1 1 102 102 VAL HG11 H 1 0.893 0.006 . 2 . . . . . . . . 6333 1 1101 . 1 1 102 102 VAL HG12 H 1 0.893 0.006 . 2 . . . . . . . . 6333 1 1102 . 1 1 102 102 VAL HG13 H 1 0.893 0.006 . 2 . . . . . . . . 6333 1 1103 . 1 1 102 102 VAL HG21 H 1 0.762 0.005 . 2 . . . . . . . . 6333 1 1104 . 1 1 102 102 VAL HG22 H 1 0.762 0.005 . 2 . . . . . . . . 6333 1 1105 . 1 1 102 102 VAL HG23 H 1 0.762 0.005 . 2 . . . . . . . . 6333 1 1106 . 1 1 103 103 GLU HB2 H 1 1.861 0.001 . 2 . . . . . . . . 6333 1 1107 . 1 1 103 103 GLU HG2 H 1 2.080 0.002 . 2 . . . . . . . . 6333 1 1108 . 1 1 103 103 GLU HB3 H 1 2.089 0.001 . 2 . . . . . . . . 6333 1 1109 . 1 1 103 103 GLU HG3 H 1 2.399 0.004 . 2 . . . . . . . . 6333 1 1110 . 1 1 103 103 GLU CA C 13 60.503 0.042 . 1 . . . . . . . . 6333 1 1111 . 1 1 103 103 GLU CB C 13 29.035 0.021 . 1 . . . . . . . . 6333 1 1112 . 1 1 103 103 GLU CG C 13 37.302 0.051 . 1 . . . . . . . . 6333 1 1113 . 1 1 103 103 GLU HA H 1 3.701 0.003 . 1 . . . . . . . . 6333 1 1114 . 1 1 103 103 GLU N N 15 119.388 0.092 . 1 . . . . . . . . 6333 1 1115 . 1 1 103 103 GLU H H 1 8.396 0.009 . 1 . . . . . . . . 6333 1 1116 . 1 1 104 104 GLU HB2 H 1 2.063 0.001 . 2 . . . . . . . . 6333 1 1117 . 1 1 104 104 GLU HG2 H 1 2.122 0.001 . 2 . . . . . . . . 6333 1 1118 . 1 1 104 104 GLU HB3 H 1 2.119 0.004 . 2 . . . . . . . . 6333 1 1119 . 1 1 104 104 GLU HG3 H 1 2.341 0.002 . 2 . . . . . . . . 6333 1 1120 . 1 1 104 104 GLU CA C 13 59.498 0.045 . 1 . . . . . . . . 6333 1 1121 . 1 1 104 104 GLU CB C 13 30.274 0.033 . 1 . . . . . . . . 6333 1 1122 . 1 1 104 104 GLU CG C 13 36.398 0.042 . 1 . . . . . . . . 6333 1 1123 . 1 1 104 104 GLU HA H 1 3.935 0.006 . 1 . . . . . . . . 6333 1 1124 . 1 1 104 104 GLU N N 15 119.193 0.030 . 1 . . . . . . . . 6333 1 1125 . 1 1 104 104 GLU H H 1 7.979 0.012 . 1 . . . . . . . . 6333 1 1126 . 1 1 105 105 ALA CA C 13 54.683 0.063 . 1 . . . . . . . . 6333 1 1127 . 1 1 105 105 ALA CB C 13 17.820 0.048 . 1 . . . . . . . . 6333 1 1128 . 1 1 105 105 ALA HA H 1 4.129 0.003 . 1 . . . . . . . . 6333 1 1129 . 1 1 105 105 ALA N N 15 121.733 0.024 . 1 . . . . . . . . 6333 1 1130 . 1 1 105 105 ALA H H 1 7.662 0.007 . 1 . . . . . . . . 6333 1 1131 . 1 1 105 105 ALA HB1 H 1 1.465 0.003 . 1 . . . . . . . . 6333 1 1132 . 1 1 105 105 ALA HB2 H 1 1.465 0.003 . 1 . . . . . . . . 6333 1 1133 . 1 1 105 105 ALA HB3 H 1 1.465 0.003 . 1 . . . . . . . . 6333 1 1134 . 1 1 106 106 LEU HB2 H 1 1.313 0.008 . 2 . . . . . . . . 6333 1 1135 . 1 1 106 106 LEU HB3 H 1 1.853 0.003 . 2 . . . . . . . . 6333 1 1136 . 1 1 106 106 LEU CA C 13 57.301 0.051 . 1 . . . . . . . . 6333 1 1137 . 1 1 106 106 LEU CB C 13 40.961 0.030 . 1 . . . . . . . . 6333 1 1138 . 1 1 106 106 LEU CD1 C 13 26.054 0.030 . 2 . . . . . . . . 6333 1 1139 . 1 1 106 106 LEU CD2 C 13 22.327 0.028 . 2 . . . . . . . . 6333 1 1140 . 1 1 106 106 LEU CG C 13 26.083 0.023 . 1 . . . . . . . . 6333 1 1141 . 1 1 106 106 LEU HA H 1 3.948 0.004 . 1 . . . . . . . . 6333 1 1142 . 1 1 106 106 LEU HG H 1 1.907 0.004 . 1 . . . . . . . . 6333 1 1143 . 1 1 106 106 LEU N N 15 117.096 0.038 . 1 . . . . . . . . 6333 1 1144 . 1 1 106 106 LEU H H 1 8.326 0.032 . 1 . . . . . . . . 6333 1 1145 . 1 1 106 106 LEU HD11 H 1 0.719 0.005 . 2 . . . . . . . . 6333 1 1146 . 1 1 106 106 LEU HD12 H 1 0.719 0.005 . 2 . . . . . . . . 6333 1 1147 . 1 1 106 106 LEU HD13 H 1 0.719 0.005 . 2 . . . . . . . . 6333 1 1148 . 1 1 106 106 LEU HD21 H 1 0.632 0.006 . 2 . . . . . . . . 6333 1 1149 . 1 1 106 106 LEU HD22 H 1 0.632 0.006 . 2 . . . . . . . . 6333 1 1150 . 1 1 106 106 LEU HD23 H 1 0.632 0.006 . 2 . . . . . . . . 6333 1 1151 . 1 1 107 107 HIS CA C 13 58.194 0.034 . 1 . . . . . . . . 6333 1 1152 . 1 1 107 107 HIS CB C 13 29.847 0.088 . 1 . . . . . . . . 6333 1 1153 . 1 1 107 107 HIS CD2 C 13 120.232 0.054 . 1 . . . . . . . . 6333 1 1154 . 1 1 107 107 HIS HA H 1 4.347 0.003 . 1 . . . . . . . . 6333 1 1155 . 1 1 107 107 HIS HD2 H 1 7.007 0.001 . 1 . . . . . . . . 6333 1 1156 . 1 1 107 107 HIS N N 15 118.252 0.063 . 1 . . . . . . . . 6333 1 1157 . 1 1 107 107 HIS H H 1 8.234 0.013 . 1 . . . . . . . . 6333 1 1158 . 1 1 107 107 HIS HB2 H 1 3.176 0.003 . 1 . . . . . . . . 6333 1 1159 . 1 1 108 108 ALA CA C 13 52.181 0.031 . 1 . . . . . . . . 6333 1 1160 . 1 1 108 108 ALA CB C 13 19.165 0.040 . 1 . . . . . . . . 6333 1 1161 . 1 1 108 108 ALA HA H 1 4.262 0.003 . 1 . . . . . . . . 6333 1 1162 . 1 1 108 108 ALA N N 15 118.487 0.076 . 1 . . . . . . . . 6333 1 1163 . 1 1 108 108 ALA H H 1 7.113 0.011 . 1 . . . . . . . . 6333 1 1164 . 1 1 108 108 ALA HB1 H 1 1.502 0.003 . 1 . . . . . . . . 6333 1 1165 . 1 1 108 108 ALA HB2 H 1 1.502 0.003 . 1 . . . . . . . . 6333 1 1166 . 1 1 108 108 ALA HB3 H 1 1.502 0.003 . 1 . . . . . . . . 6333 1 1167 . 1 1 109 109 VAL CA C 13 64.171 0.036 . 1 . . . . . . . . 6333 1 1168 . 1 1 109 109 VAL CB C 13 31.917 0.086 . 1 . . . . . . . . 6333 1 1169 . 1 1 109 109 VAL HA H 1 3.785 0.008 . 1 . . . . . . . . 6333 1 1170 . 1 1 109 109 VAL HB H 1 2.089 0.005 . 1 . . . . . . . . 6333 1 1171 . 1 1 109 109 VAL N N 15 120.586 0.000 . 1 . . . . . . . . 6333 1 1172 . 1 1 109 109 VAL H H 1 7.042 0.009 . 1 . . . . . . . . 6333 1 1173 . 1 1 109 109 VAL HG11 H 1 1.089 0.002 . 2 . . . . . . . . 6333 1 1174 . 1 1 109 109 VAL HG12 H 1 1.089 0.002 . 2 . . . . . . . . 6333 1 1175 . 1 1 109 109 VAL HG13 H 1 1.089 0.002 . 2 . . . . . . . . 6333 1 1176 . 1 1 109 109 VAL HG21 H 1 0.951 0.004 . 2 . . . . . . . . 6333 1 1177 . 1 1 109 109 VAL HG22 H 1 0.951 0.004 . 2 . . . . . . . . 6333 1 1178 . 1 1 109 109 VAL HG23 H 1 0.951 0.004 . 2 . . . . . . . . 6333 1 1179 . 1 1 109 109 VAL CG1 C 13 22.290 0.046 . 1 . . . . . . . . 6333 1 1180 . 1 1 110 110 THR CA C 13 61.508 0.031 . 1 . . . . . . . . 6333 1 1181 . 1 1 110 110 THR CB C 13 70.128 0.043 . 1 . . . . . . . . 6333 1 1182 . 1 1 110 110 THR CG2 C 13 21.520 0.057 . 1 . . . . . . . . 6333 1 1183 . 1 1 110 110 THR HA H 1 4.418 0.003 . 1 . . . . . . . . 6333 1 1184 . 1 1 110 110 THR HB H 1 4.306 0.005 . 1 . . . . . . . . 6333 1 1185 . 1 1 110 110 THR N N 15 117.357 0.059 . 1 . . . . . . . . 6333 1 1186 . 1 1 110 110 THR H H 1 8.441 0.016 . 1 . . . . . . . . 6333 1 1187 . 1 1 110 110 THR HG21 H 1 1.162 0.003 . 1 . . . . . . . . 6333 1 1188 . 1 1 110 110 THR HG22 H 1 1.162 0.003 . 1 . . . . . . . . 6333 1 1189 . 1 1 110 110 THR HG23 H 1 1.162 0.003 . 1 . . . . . . . . 6333 1 1190 . 1 1 111 111 ASP HB2 H 1 2.626 0.006 . 2 . . . . . . . . 6333 1 1191 . 1 1 111 111 ASP HB3 H 1 2.739 0.006 . 2 . . . . . . . . 6333 1 1192 . 1 1 111 111 ASP CA C 13 54.840 0.036 . 1 . . . . . . . . 6333 1 1193 . 1 1 111 111 ASP CB C 13 42.995 0.020 . 1 . . . . . . . . 6333 1 1194 . 1 1 111 111 ASP HA H 1 4.529 0.004 . 1 . . . . . . . . 6333 1 1195 . 1 1 111 111 ASP N N 15 125.238 0.016 . 1 . . . . . . . . 6333 1 1196 . 1 1 111 111 ASP H H 1 7.583 0.011 . 1 . . . . . . . . 6333 1 1197 . 1 1 112 112 GLU CA C 13 60.415 0.044 . 1 . . . . . . . . 6333 1 1198 . 1 1 112 112 GLU CB C 13 29.665 0.037 . 1 . . . . . . . . 6333 1 1199 . 1 1 112 112 GLU CG C 13 36.181 0.020 . 1 . . . . . . . . 6333 1 1200 . 1 1 112 112 GLU HA H 1 3.815 0.006 . 1 . . . . . . . . 6333 1 1201 . 1 1 112 112 GLU N N 15 127.660 0.034 . 1 . . . . . . . . 6333 1 1202 . 1 1 112 112 GLU H H 1 9.064 0.008 . 1 . . . . . . . . 6333 1 1203 . 1 1 112 112 GLU HB2 H 1 2.070 0.003 . 1 . . . . . . . . 6333 1 1204 . 1 1 112 112 GLU HG2 H 1 2.374 0.004 . 1 . . . . . . . . 6333 1 1205 . 1 1 113 113 GLU CA C 13 59.473 0.002 . 1 . . . . . . . . 6333 1 1206 . 1 1 113 113 GLU CB C 13 29.290 0.030 . 1 . . . . . . . . 6333 1 1207 . 1 1 113 113 GLU CG C 13 36.777 0.059 . 1 . . . . . . . . 6333 1 1208 . 1 1 113 113 GLU HA H 1 4.024 0.001 . 1 . . . . . . . . 6333 1 1209 . 1 1 113 113 GLU N N 15 120.736 0.007 . 1 . . . . . . . . 6333 1 1210 . 1 1 113 113 GLU H H 1 8.412 0.011 . 1 . . . . . . . . 6333 1 1211 . 1 1 113 113 GLU HB2 H 1 2.125 0.005 . 1 . . . . . . . . 6333 1 1212 . 1 1 113 113 GLU HG2 H 1 2.297 0.000 . 1 . . . . . . . . 6333 1 1213 . 1 1 114 114 LYS HD2 H 1 1.195 0.007 . 2 . . . . . . . . 6333 1 1214 . 1 1 114 114 LYS HE2 H 1 2.614 0.016 . 2 . . . . . . . . 6333 1 1215 . 1 1 114 114 LYS HD3 H 1 1.766 0.004 . 2 . . . . . . . . 6333 1 1216 . 1 1 114 114 LYS HE3 H 1 2.731 0.014 . 2 . . . . . . . . 6333 1 1217 . 1 1 114 114 LYS CA C 13 59.958 0.032 . 1 . . . . . . . . 6333 1 1218 . 1 1 114 114 LYS CB C 13 33.455 0.034 . 1 . . . . . . . . 6333 1 1219 . 1 1 114 114 LYS CD C 13 27.440 0.067 . 1 . . . . . . . . 6333 1 1220 . 1 1 114 114 LYS CE C 13 42.159 0.039 . 1 . . . . . . . . 6333 1 1221 . 1 1 114 114 LYS HA H 1 4.176 0.003 . 1 . . . . . . . . 6333 1 1222 . 1 1 114 114 LYS N N 15 118.902 0.000 . 1 . . . . . . . . 6333 1 1223 . 1 1 114 114 LYS H H 1 7.898 0.001 . 1 . . . . . . . . 6333 1 1224 . 1 1 114 114 LYS HB2 H 1 1.873 0.005 . 1 . . . . . . . . 6333 1 1225 . 1 1 115 115 LYS HD2 H 1 1.523 0.006 . 2 . . . . . . . . 6333 1 1226 . 1 1 115 115 LYS HG2 H 1 1.269 0.005 . 2 . . . . . . . . 6333 1 1227 . 1 1 115 115 LYS HD3 H 1 1.621 0.002 . 2 . . . . . . . . 6333 1 1228 . 1 1 115 115 LYS HG3 H 1 1.537 0.002 . 2 . . . . . . . . 6333 1 1229 . 1 1 115 115 LYS CA C 13 60.296 0.033 . 1 . . . . . . . . 6333 1 1230 . 1 1 115 115 LYS CB C 13 31.993 0.080 . 1 . . . . . . . . 6333 1 1231 . 1 1 115 115 LYS CD C 13 29.462 0.097 . 1 . . . . . . . . 6333 1 1232 . 1 1 115 115 LYS CG C 13 26.007 0.039 . 1 . . . . . . . . 6333 1 1233 . 1 1 115 115 LYS HA H 1 3.849 0.006 . 1 . . . . . . . . 6333 1 1234 . 1 1 115 115 LYS N N 15 118.481 0.042 . 1 . . . . . . . . 6333 1 1235 . 1 1 115 115 LYS H H 1 8.548 0.008 . 1 . . . . . . . . 6333 1 1236 . 1 1 115 115 LYS HB2 H 1 1.797 0.013 . 1 . . . . . . . . 6333 1 1237 . 1 1 115 115 LYS HE2 H 1 2.873 0.013 . 1 . . . . . . . . 6333 1 1238 . 1 1 116 116 GLN HE21 H 1 7.770 0.002 . 1 . . . . . . . . 6333 1 1239 . 1 1 116 116 GLN HE22 H 1 6.767 0.003 . 1 . . . . . . . . 6333 1 1240 . 1 1 116 116 GLN CA C 13 58.456 0.040 . 1 . . . . . . . . 6333 1 1241 . 1 1 116 116 GLN CB C 13 27.850 0.037 . 1 . . . . . . . . 6333 1 1242 . 1 1 116 116 GLN CG C 13 33.439 0.032 . 1 . . . . . . . . 6333 1 1243 . 1 1 116 116 GLN HA H 1 3.982 0.002 . 1 . . . . . . . . 6333 1 1244 . 1 1 116 116 GLN N N 15 121.177 0.007 . 1 . . . . . . . . 6333 1 1245 . 1 1 116 116 GLN NE2 N 15 115.393 0.017 . 1 . . . . . . . . 6333 1 1246 . 1 1 116 116 GLN H H 1 7.692 0.009 . 1 . . . . . . . . 6333 1 1247 . 1 1 116 116 GLN HB2 H 1 2.115 0.004 . 1 . . . . . . . . 6333 1 1248 . 1 1 116 116 GLN HG2 H 1 2.329 0.005 . 1 . . . . . . . . 6333 1 1249 . 1 1 117 117 TYR HB2 H 1 2.930 0.009 . 2 . . . . . . . . 6333 1 1250 . 1 1 117 117 TYR HB3 H 1 3.308 0.005 . 2 . . . . . . . . 6333 1 1251 . 1 1 117 117 TYR CA C 13 61.212 0.052 . 1 . . . . . . . . 6333 1 1252 . 1 1 117 117 TYR CB C 13 37.916 0.066 . 1 . . . . . . . . 6333 1 1253 . 1 1 117 117 TYR HA H 1 4.555 0.005 . 1 . . . . . . . . 6333 1 1254 . 1 1 117 117 TYR N N 15 117.564 0.069 . 1 . . . . . . . . 6333 1 1255 . 1 1 117 117 TYR H H 1 7.493 0.016 . 1 . . . . . . . . 6333 1 1256 . 1 1 117 117 TYR HD1 H 1 7.319 0.004 . 1 . . . . . . . . 6333 1 1257 . 1 1 117 117 TYR CD1 C 13 132.213 0.035 . 1 . . . . . . . . 6333 1 1258 . 1 1 117 117 TYR HE1 H 1 6.990 0.004 . 1 . . . . . . . . 6333 1 1259 . 1 1 117 117 TYR CE1 C 13 119.094 0.028 . 1 . . . . . . . . 6333 1 1260 . 1 1 118 118 ILE HG12 H 1 0.829 0.001 . 2 . . . . . . . . 6333 1 1261 . 1 1 118 118 ILE HG13 H 1 2.011 0.005 . 2 . . . . . . . . 6333 1 1262 . 1 1 118 118 ILE CA C 13 66.061 0.054 . 1 . . . . . . . . 6333 1 1263 . 1 1 118 118 ILE CB C 13 38.023 0.032 . 1 . . . . . . . . 6333 1 1264 . 1 1 118 118 ILE CD1 C 13 14.715 0.035 . 1 . . . . . . . . 6333 1 1265 . 1 1 118 118 ILE CG1 C 13 29.334 0.003 . 1 . . . . . . . . 6333 1 1266 . 1 1 118 118 ILE CG2 C 13 17.741 0.006 . 1 . . . . . . . . 6333 1 1267 . 1 1 118 118 ILE HA H 1 3.503 0.006 . 1 . . . . . . . . 6333 1 1268 . 1 1 118 118 ILE HB H 1 2.072 0.005 . 1 . . . . . . . . 6333 1 1269 . 1 1 118 118 ILE N N 15 119.675 0.118 . 1 . . . . . . . . 6333 1 1270 . 1 1 118 118 ILE H H 1 7.710 0.028 . 1 . . . . . . . . 6333 1 1271 . 1 1 118 118 ILE HD11 H 1 0.909 0.003 . 1 . . . . . . . . 6333 1 1272 . 1 1 118 118 ILE HD12 H 1 0.909 0.003 . 1 . . . . . . . . 6333 1 1273 . 1 1 118 118 ILE HD13 H 1 0.909 0.003 . 1 . . . . . . . . 6333 1 1274 . 1 1 118 118 ILE HG21 H 1 0.907 0.005 . 1 . . . . . . . . 6333 1 1275 . 1 1 118 118 ILE HG22 H 1 0.907 0.005 . 1 . . . . . . . . 6333 1 1276 . 1 1 118 118 ILE HG23 H 1 0.907 0.005 . 1 . . . . . . . . 6333 1 1277 . 1 1 119 119 ALA CA C 13 54.904 0.056 . 1 . . . . . . . . 6333 1 1278 . 1 1 119 119 ALA CB C 13 18.121 0.030 . 1 . . . . . . . . 6333 1 1279 . 1 1 119 119 ALA HA H 1 4.077 0.006 . 1 . . . . . . . . 6333 1 1280 . 1 1 119 119 ALA N N 15 123.016 0.088 . 1 . . . . . . . . 6333 1 1281 . 1 1 119 119 ALA H H 1 7.685 0.020 . 1 . . . . . . . . 6333 1 1282 . 1 1 119 119 ALA HB1 H 1 1.449 0.006 . 1 . . . . . . . . 6333 1 1283 . 1 1 119 119 ALA HB2 H 1 1.449 0.006 . 1 . . . . . . . . 6333 1 1284 . 1 1 119 119 ALA HB3 H 1 1.449 0.006 . 1 . . . . . . . . 6333 1 1285 . 1 1 120 120 ASP HB2 H 1 1.680 0.003 . 2 . . . . . . . . 6333 1 1286 . 1 1 120 120 ASP HB3 H 1 2.374 0.005 . 2 . . . . . . . . 6333 1 1287 . 1 1 120 120 ASP CA C 13 56.895 0.038 . 1 . . . . . . . . 6333 1 1288 . 1 1 120 120 ASP CB C 13 41.183 0.039 . 1 . . . . . . . . 6333 1 1289 . 1 1 120 120 ASP HA H 1 4.293 0.006 . 1 . . . . . . . . 6333 1 1290 . 1 1 120 120 ASP N N 15 115.423 0.000 . 1 . . . . . . . . 6333 1 1291 . 1 1 120 120 ASP H H 1 8.312 0.003 . 1 . . . . . . . . 6333 1 1292 . 1 1 121 121 PHE HB2 H 1 2.862 0.004 . 2 . . . . . . . . 6333 1 1293 . 1 1 121 121 PHE HB3 H 1 3.206 0.005 . 2 . . . . . . . . 6333 1 1294 . 1 1 121 121 PHE CA C 13 58.826 0.029 . 1 . . . . . . . . 6333 1 1295 . 1 1 121 121 PHE CB C 13 40.645 0.016 . 1 . . . . . . . . 6333 1 1296 . 1 1 121 121 PHE CZ C 13 129.759 0.130 . 1 . . . . . . . . 6333 1 1297 . 1 1 121 121 PHE HA H 1 4.740 0.007 . 1 . . . . . . . . 6333 1 1298 . 1 1 121 121 PHE HZ H 1 7.398 0.001 . 1 . . . . . . . . 6333 1 1299 . 1 1 121 121 PHE N N 15 115.433 0.066 . 1 . . . . . . . . 6333 1 1300 . 1 1 121 121 PHE H H 1 8.381 0.038 . 1 . . . . . . . . 6333 1 1301 . 1 1 121 121 PHE HD1 H 1 7.361 0.002 . 1 . . . . . . . . 6333 1 1302 . 1 1 121 121 PHE CD1 C 13 131.901 0.029 . 1 . . . . . . . . 6333 1 1303 . 1 1 121 121 PHE HE1 H 1 7.289 0.002 . 1 . . . . . . . . 6333 1 1304 . 1 1 121 121 PHE CE1 C 13 131.155 0.002 . 1 . . . . . . . . 6333 1 1305 . 1 1 122 122 GLY HA2 H 1 3.659 0.006 . 2 . . . . . . . . 6333 1 1306 . 1 1 122 122 GLY HA3 H 1 4.235 0.003 . 2 . . . . . . . . 6333 1 1307 . 1 1 122 122 GLY CA C 13 49.026 0.042 . 1 . . . . . . . . 6333 1 1308 . 1 1 122 122 GLY N N 15 109.089 0.076 . 1 . . . . . . . . 6333 1 1309 . 1 1 122 122 GLY H H 1 8.193 0.013 . 1 . . . . . . . . 6333 1 1310 . 1 1 123 123 PRO HB2 H 1 2.002 0.003 . 2 . . . . . . . . 6333 1 1311 . 1 1 123 123 PRO HD2 H 1 3.645 0.013 . 2 . . . . . . . . 6333 1 1312 . 1 1 123 123 PRO HG2 H 1 1.884 0.005 . 2 . . . . . . . . 6333 1 1313 . 1 1 123 123 PRO HB3 H 1 2.310 0.003 . 2 . . . . . . . . 6333 1 1314 . 1 1 123 123 PRO HD3 H 1 3.666 0.008 . 2 . . . . . . . . 6333 1 1315 . 1 1 123 123 PRO HG3 H 1 2.196 0.004 . 2 . . . . . . . . 6333 1 1316 . 1 1 123 123 PRO CA C 13 66.450 0.032 . 1 . . . . . . . . 6333 1 1317 . 1 1 123 123 PRO CB C 13 31.659 0.048 . 1 . . . . . . . . 6333 1 1318 . 1 1 123 123 PRO CD C 13 51.065 0.023 . 1 . . . . . . . . 6333 1 1319 . 1 1 123 123 PRO CG C 13 28.460 0.016 . 1 . . . . . . . . 6333 1 1320 . 1 1 123 123 PRO HA H 1 4.061 0.005 . 1 . . . . . . . . 6333 1 1321 . 1 1 124 124 ALA CA C 13 55.330 0.033 . 1 . . . . . . . . 6333 1 1322 . 1 1 124 124 ALA CB C 13 18.902 0.063 . 1 . . . . . . . . 6333 1 1323 . 1 1 124 124 ALA HA H 1 3.972 0.003 . 1 . . . . . . . . 6333 1 1324 . 1 1 124 124 ALA N N 15 121.164 0.090 . 1 . . . . . . . . 6333 1 1325 . 1 1 124 124 ALA H H 1 8.802 0.015 . 1 . . . . . . . . 6333 1 1326 . 1 1 124 124 ALA HB1 H 1 1.437 0.005 . 1 . . . . . . . . 6333 1 1327 . 1 1 124 124 ALA HB2 H 1 1.437 0.005 . 1 . . . . . . . . 6333 1 1328 . 1 1 124 124 ALA HB3 H 1 1.437 0.005 . 1 . . . . . . . . 6333 1 1329 . 1 1 125 125 CYS HB2 H 1 2.713 0.009 . 2 . . . . . . . . 6333 1 1330 . 1 1 125 125 CYS HB3 H 1 3.191 0.007 . 2 . . . . . . . . 6333 1 1331 . 1 1 125 125 CYS CA C 13 59.998 0.076 . 1 . . . . . . . . 6333 1 1332 . 1 1 125 125 CYS CB C 13 41.361 0.042 . 1 . . . . . . . . 6333 1 1333 . 1 1 125 125 CYS HA H 1 4.444 0.002 . 1 . . . . . . . . 6333 1 1334 . 1 1 125 125 CYS N N 15 114.847 0.055 . 1 . . . . . . . . 6333 1 1335 . 1 1 125 125 CYS H H 1 8.425 0.012 . 1 . . . . . . . . 6333 1 1336 . 1 1 126 126 LYS HB2 H 1 1.733 0.006 . 2 . . . . . . . . 6333 1 1337 . 1 1 126 126 LYS HE2 H 1 2.644 0.015 . 2 . . . . . . . . 6333 1 1338 . 1 1 126 126 LYS HB3 H 1 1.950 0.020 . 2 . . . . . . . . 6333 1 1339 . 1 1 126 126 LYS HE3 H 1 2.678 0.014 . 2 . . . . . . . . 6333 1 1340 . 1 1 126 126 LYS CA C 13 61.141 0.041 . 1 . . . . . . . . 6333 1 1341 . 1 1 126 126 LYS CB C 13 32.314 0.115 . 1 . . . . . . . . 6333 1 1342 . 1 1 126 126 LYS CD C 13 30.158 0.048 . 1 . . . . . . . . 6333 1 1343 . 1 1 126 126 LYS CE C 13 41.783 0.012 . 1 . . . . . . . . 6333 1 1344 . 1 1 126 126 LYS CG C 13 26.966 0.019 . 1 . . . . . . . . 6333 1 1345 . 1 1 126 126 LYS HA H 1 3.801 0.005 . 1 . . . . . . . . 6333 1 1346 . 1 1 126 126 LYS N N 15 121.280 0.102 . 1 . . . . . . . . 6333 1 1347 . 1 1 126 126 LYS H H 1 8.867 0.019 . 1 . . . . . . . . 6333 1 1348 . 1 1 126 126 LYS HD2 H 1 1.541 0.006 . 1 . . . . . . . . 6333 1 1349 . 1 1 126 126 LYS HG2 H 1 1.068 0.006 . 1 . . . . . . . . 6333 1 1350 . 1 1 127 127 LYS HB2 H 1 1.904 0.002 . 2 . . . . . . . . 6333 1 1351 . 1 1 127 127 LYS HE2 H 1 2.841 0.005 . 2 . . . . . . . . 6333 1 1352 . 1 1 127 127 LYS HB3 H 1 2.017 0.004 . 2 . . . . . . . . 6333 1 1353 . 1 1 127 127 LYS HE3 H 1 2.932 0.002 . 2 . . . . . . . . 6333 1 1354 . 1 1 127 127 LYS CA C 13 59.539 0.059 . 1 . . . . . . . . 6333 1 1355 . 1 1 127 127 LYS CB C 13 32.187 0.054 . 1 . . . . . . . . 6333 1 1356 . 1 1 127 127 LYS CD C 13 29.804 0.093 . 1 . . . . . . . . 6333 1 1357 . 1 1 127 127 LYS CG C 13 25.304 0.048 . 1 . . . . . . . . 6333 1 1358 . 1 1 127 127 LYS HA H 1 4.066 0.005 . 1 . . . . . . . . 6333 1 1359 . 1 1 127 127 LYS N N 15 120.220 0.069 . 1 . . . . . . . . 6333 1 1360 . 1 1 127 127 LYS H H 1 7.555 0.017 . 1 . . . . . . . . 6333 1 1361 . 1 1 127 127 LYS HD2 H 1 1.591 0.005 . 1 . . . . . . . . 6333 1 1362 . 1 1 127 127 LYS HG2 H 1 1.206 0.005 . 1 . . . . . . . . 6333 1 1363 . 1 1 128 128 ILE HG12 H 1 0.976 0.006 . 2 . . . . . . . . 6333 1 1364 . 1 1 128 128 ILE HG13 H 1 1.409 0.005 . 2 . . . . . . . . 6333 1 1365 . 1 1 128 128 ILE CA C 13 64.421 0.026 . 1 . . . . . . . . 6333 1 1366 . 1 1 128 128 ILE CB C 13 37.908 0.056 . 1 . . . . . . . . 6333 1 1367 . 1 1 128 128 ILE CD1 C 13 14.104 0.044 . 1 . . . . . . . . 6333 1 1368 . 1 1 128 128 ILE CG1 C 13 29.391 0.050 . 1 . . . . . . . . 6333 1 1369 . 1 1 128 128 ILE CG2 C 13 18.310 0.003 . 1 . . . . . . . . 6333 1 1370 . 1 1 128 128 ILE HA H 1 3.607 0.005 . 1 . . . . . . . . 6333 1 1371 . 1 1 128 128 ILE HB H 1 1.945 0.004 . 1 . . . . . . . . 6333 1 1372 . 1 1 128 128 ILE N N 15 122.526 0.035 . 1 . . . . . . . . 6333 1 1373 . 1 1 128 128 ILE H H 1 8.424 0.008 . 1 . . . . . . . . 6333 1 1374 . 1 1 128 128 ILE HD11 H 1 0.514 0.003 . 1 . . . . . . . . 6333 1 1375 . 1 1 128 128 ILE HD12 H 1 0.514 0.003 . 1 . . . . . . . . 6333 1 1376 . 1 1 128 128 ILE HD13 H 1 0.514 0.003 . 1 . . . . . . . . 6333 1 1377 . 1 1 128 128 ILE HG21 H 1 0.539 0.002 . 1 . . . . . . . . 6333 1 1378 . 1 1 128 128 ILE HG22 H 1 0.539 0.002 . 1 . . . . . . . . 6333 1 1379 . 1 1 128 128 ILE HG23 H 1 0.539 0.002 . 1 . . . . . . . . 6333 1 1380 . 1 1 129 129 TYR HB2 H 1 2.864 0.008 . 2 . . . . . . . . 6333 1 1381 . 1 1 129 129 TYR HB3 H 1 3.128 0.007 . 2 . . . . . . . . 6333 1 1382 . 1 1 129 129 TYR CA C 13 61.204 0.056 . 1 . . . . . . . . 6333 1 1383 . 1 1 129 129 TYR CB C 13 39.086 0.116 . 1 . . . . . . . . 6333 1 1384 . 1 1 129 129 TYR HA H 1 4.074 0.005 . 1 . . . . . . . . 6333 1 1385 . 1 1 129 129 TYR N N 15 116.529 0.053 . 1 . . . . . . . . 6333 1 1386 . 1 1 129 129 TYR H H 1 7.972 0.011 . 1 . . . . . . . . 6333 1 1387 . 1 1 129 129 TYR HD1 H 1 7.254 0.008 . 1 . . . . . . . . 6333 1 1388 . 1 1 129 129 TYR CD1 C 13 132.833 0.101 . 1 . . . . . . . . 6333 1 1389 . 1 1 129 129 TYR HE1 H 1 6.678 0.003 . 1 . . . . . . . . 6333 1 1390 . 1 1 129 129 TYR CE1 C 13 117.872 0.072 . 1 . . . . . . . . 6333 1 1391 . 1 1 130 130 GLY HA2 H 1 3.952 0.000 . 2 . . . . . . . . 6333 1 1392 . 1 1 130 130 GLY HA3 H 1 3.999 0.002 . 2 . . . . . . . . 6333 1 1393 . 1 1 130 130 GLY CA C 13 46.746 0.006 . 1 . . . . . . . . 6333 1 1394 . 1 1 130 130 GLY N N 15 109.138 0.052 . 1 . . . . . . . . 6333 1 1395 . 1 1 130 130 GLY H H 1 7.869 0.019 . 1 . . . . . . . . 6333 1 1396 . 1 1 131 131 VAL CA C 13 61.365 0.052 . 1 . . . . . . . . 6333 1 1397 . 1 1 131 131 VAL CB C 13 31.823 0.000 . 1 . . . . . . . . 6333 1 1398 . 1 1 131 131 VAL CG1 C 13 21.493 0.047 . 2 . . . . . . . . 6333 1 1399 . 1 1 131 131 VAL CG2 C 13 20.587 0.036 . 2 . . . . . . . . 6333 1 1400 . 1 1 131 131 VAL HA H 1 4.249 0.003 . 1 . . . . . . . . 6333 1 1401 . 1 1 131 131 VAL HB H 1 2.107 0.007 . 1 . . . . . . . . 6333 1 1402 . 1 1 131 131 VAL N N 15 116.503 0.207 . 1 . . . . . . . . 6333 1 1403 . 1 1 131 131 VAL H H 1 8.108 0.000 . 1 . . . . . . . . 6333 1 1404 . 1 1 131 131 VAL HG11 H 1 0.820 0.005 . 2 . . . . . . . . 6333 1 1405 . 1 1 131 131 VAL HG12 H 1 0.820 0.005 . 2 . . . . . . . . 6333 1 1406 . 1 1 131 131 VAL HG13 H 1 0.820 0.005 . 2 . . . . . . . . 6333 1 1407 . 1 1 131 131 VAL HG21 H 1 0.812 0.004 . 2 . . . . . . . . 6333 1 1408 . 1 1 131 131 VAL HG22 H 1 0.812 0.004 . 2 . . . . . . . . 6333 1 1409 . 1 1 131 131 VAL HG23 H 1 0.812 0.004 . 2 . . . . . . . . 6333 1 1410 . 1 1 132 132 HIS CA C 13 56.544 0.058 . 1 . . . . . . . . 6333 1 1411 . 1 1 132 132 HIS CB C 13 31.420 0.012 . 1 . . . . . . . . 6333 1 1412 . 1 1 132 132 HIS CD2 C 13 119.377 0.015 . 1 . . . . . . . . 6333 1 1413 . 1 1 132 132 HIS HA H 1 4.598 0.000 . 1 . . . . . . . . 6333 1 1414 . 1 1 132 132 HIS HD2 H 1 6.941 0.002 . 1 . . . . . . . . 6333 1 1415 . 1 1 132 132 HIS HB2 H 1 2.987 0.004 . 1 . . . . . . . . 6333 1 1416 . 1 1 133 133 THR CA C 13 61.477 0.022 . 1 . . . . . . . . 6333 1 1417 . 1 1 133 133 THR CB C 13 69.854 0.035 . 1 . . . . . . . . 6333 1 1418 . 1 1 133 133 THR CG2 C 13 21.460 0.048 . 1 . . . . . . . . 6333 1 1419 . 1 1 133 133 THR HA H 1 4.290 0.003 . 1 . . . . . . . . 6333 1 1420 . 1 1 133 133 THR HB H 1 4.187 0.002 . 1 . . . . . . . . 6333 1 1421 . 1 1 133 133 THR HG21 H 1 1.048 0.003 . 1 . . . . . . . . 6333 1 1422 . 1 1 133 133 THR HG22 H 1 1.048 0.003 . 1 . . . . . . . . 6333 1 1423 . 1 1 133 133 THR HG23 H 1 1.048 0.003 . 1 . . . . . . . . 6333 1 1424 . 1 1 134 134 SER CA C 13 60.097 0.017 . 1 . . . . . . . . 6333 1 1425 . 1 1 134 134 SER CB C 13 64.772 0.030 . 1 . . . . . . . . 6333 1 1426 . 1 1 134 134 SER HA H 1 4.193 0.006 . 1 . . . . . . . . 6333 1 1427 . 1 1 134 134 SER N N 15 123.739 0.037 . 1 . . . . . . . . 6333 1 1428 . 1 1 134 134 SER H H 1 7.865 0.011 . 1 . . . . . . . . 6333 1 1429 . 1 1 134 134 SER HB2 H 1 3.798 0.003 . 1 . . . . . . . . 6333 1 stop_ save_