data_18123 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18123 _Entry.Title ; Resonance assignments of the 56 kDa chimeric avidin in the biotin-bound and free forms ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-08 _Entry.Accession_date 2011-12-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Helena Tossavainen . . . 18123 2 Satu Helppolainen . H. . 18123 3 Juha Maatta . A. . 18123 4 Tero Pihlajamaa . . . 18123 5 Vesa Hytonen . P. . 18123 6 Markku Kulomaa . S. . 18123 7 Perttu Permi . . . 18123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 212 18123 '15N chemical shifts' 118 18123 '1H chemical shifts' 122 18123 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-03-25 2011-12-08 update BMRB 'update entry citation' 18123 1 . . 2012-03-09 2011-12-08 original author 'original release' 18123 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18125 '56 kDa chimeric avidin, holo form' 18123 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18123 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22392339 _Citation.Full_citation . _Citation.Title 'Resonance assignments of the 56kDa chimeric avidin in the biotin-bound and free forms.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _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 35 _Citation.Page_last 38 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Helena Tossavainen . . . 18123 1 2 Satu Helppolainen . H. . 18123 1 3 Juha Maatta . A.E. . 18123 1 4 Tero Pihlajamaa . . . 18123 1 5 Vesa Hytonen . P. . 18123 1 6 Markku Kulomaa . S. . 18123 1 7 Perttu Permi . . . 18123 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID biotin 18123 1 'chimeric avidin' 18123 1 'ligand binding' 18123 1 thermostability 18123 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18123 _Assembly.ID 1 _Assembly.Name avidin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 avidin 1 $avidin A . yes native no no . . . 18123 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 84 84 SG . . . . . . . . . . 18123 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_avidin _Entity.Sf_category entity _Entity.Sf_framecode avidin _Entity.Entry_ID 18123 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name avidin _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 ; QTVARKCSLTGKWTNDLGSN MTIGAVNSRGEFTGTYITAV ADNPGNITLSPLLGIQHKRA SQPTFGFTVNWKFSESTTVF TGQCFIDRNGKEVLKTMWLL RSSVNDIGDDWKATRVGYNI FTRLRTQKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18125 . avidin . . . . . 100.00 129 100.00 100.00 1.04e-88 . . . . 18123 1 2 no PDB 2MF6 . "Solution Nmr Structure Of Chimeric Avidin, Chiavd(i117y), In The Biotin Bound Form" . . . . . 100.00 129 100.00 100.00 1.04e-88 . . . . 18123 1 3 no PDB 3MM0 . "Crystal Structure Of Chimeric Avidin" . . . . . 100.00 129 100.00 100.00 1.04e-88 . . . . 18123 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 -3 GLN . 18123 1 2 -2 THR . 18123 1 3 -1 VAL . 18123 1 4 1 ALA . 18123 1 5 2 ARG . 18123 1 6 3 LYS . 18123 1 7 4 CYS . 18123 1 8 5 SER . 18123 1 9 6 LEU . 18123 1 10 7 THR . 18123 1 11 8 GLY . 18123 1 12 9 LYS . 18123 1 13 10 TRP . 18123 1 14 11 THR . 18123 1 15 12 ASN . 18123 1 16 13 ASP . 18123 1 17 14 LEU . 18123 1 18 15 GLY . 18123 1 19 16 SER . 18123 1 20 17 ASN . 18123 1 21 18 MET . 18123 1 22 19 THR . 18123 1 23 20 ILE . 18123 1 24 21 GLY . 18123 1 25 22 ALA . 18123 1 26 23 VAL . 18123 1 27 24 ASN . 18123 1 28 25 SER . 18123 1 29 26 ARG . 18123 1 30 27 GLY . 18123 1 31 28 GLU . 18123 1 32 29 PHE . 18123 1 33 30 THR . 18123 1 34 31 GLY . 18123 1 35 32 THR . 18123 1 36 33 TYR . 18123 1 37 34 ILE . 18123 1 38 35 THR . 18123 1 39 36 ALA . 18123 1 40 37 VAL . 18123 1 41 38 ALA . 18123 1 42 39 ASP . 18123 1 43 40 ASN . 18123 1 44 41 PRO . 18123 1 45 42 GLY . 18123 1 46 43 ASN . 18123 1 47 44 ILE . 18123 1 48 45 THR . 18123 1 49 46 LEU . 18123 1 50 47 SER . 18123 1 51 48 PRO . 18123 1 52 49 LEU . 18123 1 53 50 LEU . 18123 1 54 51 GLY . 18123 1 55 52 ILE . 18123 1 56 53 GLN . 18123 1 57 54 HIS . 18123 1 58 55 LYS . 18123 1 59 56 ARG . 18123 1 60 57 ALA . 18123 1 61 58 SER . 18123 1 62 59 GLN . 18123 1 63 60 PRO . 18123 1 64 61 THR . 18123 1 65 62 PHE . 18123 1 66 63 GLY . 18123 1 67 64 PHE . 18123 1 68 65 THR . 18123 1 69 66 VAL . 18123 1 70 67 ASN . 18123 1 71 68 TRP . 18123 1 72 69 LYS . 18123 1 73 70 PHE . 18123 1 74 71 SER . 18123 1 75 72 GLU . 18123 1 76 73 SER . 18123 1 77 74 THR . 18123 1 78 75 THR . 18123 1 79 76 VAL . 18123 1 80 77 PHE . 18123 1 81 78 THR . 18123 1 82 79 GLY . 18123 1 83 80 GLN . 18123 1 84 81 CYS . 18123 1 85 82 PHE . 18123 1 86 83 ILE . 18123 1 87 84 ASP . 18123 1 88 85 ARG . 18123 1 89 86 ASN . 18123 1 90 87 GLY . 18123 1 91 88 LYS . 18123 1 92 89 GLU . 18123 1 93 90 VAL . 18123 1 94 91 LEU . 18123 1 95 92 LYS . 18123 1 96 93 THR . 18123 1 97 94 MET . 18123 1 98 95 TRP . 18123 1 99 96 LEU . 18123 1 100 97 LEU . 18123 1 101 98 ARG . 18123 1 102 99 SER . 18123 1 103 100 SER . 18123 1 104 101 VAL . 18123 1 105 102 ASN . 18123 1 106 103 ASP . 18123 1 107 104 ILE . 18123 1 108 105 GLY . 18123 1 109 106 ASP . 18123 1 110 107 ASP . 18123 1 111 108 TRP . 18123 1 112 109 LYS . 18123 1 113 110 ALA . 18123 1 114 111 THR . 18123 1 115 112 ARG . 18123 1 116 113 VAL . 18123 1 117 114 GLY . 18123 1 118 115 TYR . 18123 1 119 116 ASN . 18123 1 120 117 ILE . 18123 1 121 118 PHE . 18123 1 122 119 THR . 18123 1 123 120 ARG . 18123 1 124 121 LEU . 18123 1 125 122 ARG . 18123 1 126 123 THR . 18123 1 127 124 GLN . 18123 1 128 125 LYS . 18123 1 129 126 GLU . 18123 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 . GLN 1 1 18123 1 . THR 2 2 18123 1 . VAL 3 3 18123 1 . ALA 4 4 18123 1 . ARG 5 5 18123 1 . LYS 6 6 18123 1 . CYS 7 7 18123 1 . SER 8 8 18123 1 . LEU 9 9 18123 1 . THR 10 10 18123 1 . GLY 11 11 18123 1 . LYS 12 12 18123 1 . TRP 13 13 18123 1 . THR 14 14 18123 1 . ASN 15 15 18123 1 . ASP 16 16 18123 1 . LEU 17 17 18123 1 . GLY 18 18 18123 1 . SER 19 19 18123 1 . ASN 20 20 18123 1 . MET 21 21 18123 1 . THR 22 22 18123 1 . ILE 23 23 18123 1 . GLY 24 24 18123 1 . ALA 25 25 18123 1 . VAL 26 26 18123 1 . ASN 27 27 18123 1 . SER 28 28 18123 1 . ARG 29 29 18123 1 . GLY 30 30 18123 1 . GLU 31 31 18123 1 . PHE 32 32 18123 1 . THR 33 33 18123 1 . GLY 34 34 18123 1 . THR 35 35 18123 1 . TYR 36 36 18123 1 . ILE 37 37 18123 1 . THR 38 38 18123 1 . ALA 39 39 18123 1 . VAL 40 40 18123 1 . ALA 41 41 18123 1 . ASP 42 42 18123 1 . ASN 43 43 18123 1 . PRO 44 44 18123 1 . GLY 45 45 18123 1 . ASN 46 46 18123 1 . ILE 47 47 18123 1 . THR 48 48 18123 1 . LEU 49 49 18123 1 . SER 50 50 18123 1 . PRO 51 51 18123 1 . LEU 52 52 18123 1 . LEU 53 53 18123 1 . GLY 54 54 18123 1 . ILE 55 55 18123 1 . GLN 56 56 18123 1 . HIS 57 57 18123 1 . LYS 58 58 18123 1 . ARG 59 59 18123 1 . ALA 60 60 18123 1 . SER 61 61 18123 1 . GLN 62 62 18123 1 . PRO 63 63 18123 1 . THR 64 64 18123 1 . PHE 65 65 18123 1 . GLY 66 66 18123 1 . PHE 67 67 18123 1 . THR 68 68 18123 1 . VAL 69 69 18123 1 . ASN 70 70 18123 1 . TRP 71 71 18123 1 . LYS 72 72 18123 1 . PHE 73 73 18123 1 . SER 74 74 18123 1 . GLU 75 75 18123 1 . SER 76 76 18123 1 . THR 77 77 18123 1 . THR 78 78 18123 1 . VAL 79 79 18123 1 . PHE 80 80 18123 1 . THR 81 81 18123 1 . GLY 82 82 18123 1 . GLN 83 83 18123 1 . CYS 84 84 18123 1 . PHE 85 85 18123 1 . ILE 86 86 18123 1 . ASP 87 87 18123 1 . ARG 88 88 18123 1 . ASN 89 89 18123 1 . GLY 90 90 18123 1 . LYS 91 91 18123 1 . GLU 92 92 18123 1 . VAL 93 93 18123 1 . LEU 94 94 18123 1 . LYS 95 95 18123 1 . THR 96 96 18123 1 . MET 97 97 18123 1 . TRP 98 98 18123 1 . LEU 99 99 18123 1 . LEU 100 100 18123 1 . ARG 101 101 18123 1 . SER 102 102 18123 1 . SER 103 103 18123 1 . VAL 104 104 18123 1 . ASN 105 105 18123 1 . ASP 106 106 18123 1 . ILE 107 107 18123 1 . GLY 108 108 18123 1 . ASP 109 109 18123 1 . ASP 110 110 18123 1 . TRP 111 111 18123 1 . LYS 112 112 18123 1 . ALA 113 113 18123 1 . THR 114 114 18123 1 . ARG 115 115 18123 1 . VAL 116 116 18123 1 . GLY 117 117 18123 1 . TYR 118 118 18123 1 . ASN 119 119 18123 1 . ILE 120 120 18123 1 . PHE 121 121 18123 1 . THR 122 122 18123 1 . ARG 123 123 18123 1 . LEU 124 124 18123 1 . ARG 125 125 18123 1 . THR 126 126 18123 1 . GLN 127 127 18123 1 . LYS 128 128 18123 1 . GLU 129 129 18123 1 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 18123 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $avidin . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 18123 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 18123 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $avidin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET101D . . . . . . 18123 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18123 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 avidin '[U-13C; U-15N]' . . 1 $avidin . . . 0.7 1.2 mM . . . . 18123 1 2 d-biotin 'natural abundance' . . . . . . . 0.7 1.2 mM . . . . 18123 1 3 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18123 1 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18123 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18123 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 avidin '[U-13C; U-15N]' . . 1 $avidin . . . 0.7 1.2 mM . . . . 18123 2 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18123 2 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18123 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18123 _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 6.5 . pH 18123 1 pressure 1 . atm 18123 1 temperature 333 . K 18123 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18123 _Sample_condition_list.ID 2 _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 6.5 . pH 18123 2 pressure 1 . atm 18123 2 temperature 343 . K 18123 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 18123 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18123 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18123 1 processing 18123 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18123 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18123 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18123 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18123 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity INOVA' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18123 _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 spectrometer_1 Varian 'Unity INOVA' . 800 . . . 18123 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 18123 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18123 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18123 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18123 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18123 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18123 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 175.20 na indirect 0.25144953 . . . . . . . . . 18123 1 H 1 water protons . . . . ppm 4.40 internal direct 1.00000000 . . . . . . . . . 18123 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 117.81 na indirect 0.10132912 . . . . . . . . . 18123 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18123 _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_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18123 1 2 '2D 1H-13C HSQC' . . . 18123 1 3 '3D HNCACB' . . . 18123 1 4 '3D CBCA(CO)NH' . . . 18123 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 3 3 VAL H H 1 8.003 0.02 . 1 . . . . -1 VAL H . 18123 1 2 . 1 1 3 3 VAL N N 15 122.034 0.4 . 1 . . . . -1 VAL N . 18123 1 3 . 1 1 4 4 ALA H H 1 8.207 0.02 . 1 . . . . 1 ALA H . 18123 1 4 . 1 1 4 4 ALA N N 15 127.596 0.4 . 1 . . . . 1 ALA N . 18123 1 5 . 1 1 5 5 ARG H H 1 7.996 0.02 . 1 . . . . 2 ARG H . 18123 1 6 . 1 1 5 5 ARG CB C 13 31.904 0.4 . 1 . . . . 2 ARG CB . 18123 1 7 . 1 1 5 5 ARG N N 15 120.074 0.4 . 1 . . . . 2 ARG N . 18123 1 8 . 1 1 6 6 LYS H H 1 8.016 0.02 . 1 . . . . 3 LYS H . 18123 1 9 . 1 1 6 6 LYS CA C 13 56.271 0.4 . 1 . . . . 3 LYS CA . 18123 1 10 . 1 1 6 6 LYS CB C 13 35.148 0.4 . 1 . . . . 3 LYS CB . 18123 1 11 . 1 1 6 6 LYS N N 15 120.613 0.4 . 1 . . . . 3 LYS N . 18123 1 12 . 1 1 7 7 CYS H H 1 9.248 0.02 . 1 . . . . 4 CYS H . 18123 1 13 . 1 1 7 7 CYS CA C 13 57.269 0.4 . 1 . . . . 4 CYS CA . 18123 1 14 . 1 1 7 7 CYS CB C 13 41.809 0.4 . 1 . . . . 4 CYS CB . 18123 1 15 . 1 1 7 7 CYS N N 15 122.027 0.4 . 1 . . . . 4 CYS N . 18123 1 16 . 1 1 8 8 SER H H 1 8.136 0.02 . 1 . . . . 5 SER H . 18123 1 17 . 1 1 8 8 SER CA C 13 57.388 0.4 . 1 . . . . 5 SER CA . 18123 1 18 . 1 1 8 8 SER CB C 13 65.472 0.4 . 1 . . . . 5 SER CB . 18123 1 19 . 1 1 8 8 SER N N 15 118.414 0.4 . 1 . . . . 5 SER N . 18123 1 20 . 1 1 9 9 LEU H H 1 8.174 0.02 . 1 . . . . 6 LEU H . 18123 1 21 . 1 1 9 9 LEU CA C 13 57.45 0.4 . 1 . . . . 6 LEU CA . 18123 1 22 . 1 1 9 9 LEU CB C 13 41.753 0.4 . 1 . . . . 6 LEU CB . 18123 1 23 . 1 1 9 9 LEU N N 15 124.115 0.4 . 1 . . . . 6 LEU N . 18123 1 24 . 1 1 10 10 THR H H 1 6.926 0.02 . 1 . . . . 7 THR H . 18123 1 25 . 1 1 10 10 THR CA C 13 65.386 0.4 . 1 . . . . 7 THR CA . 18123 1 26 . 1 1 10 10 THR CB C 13 70.717 0.4 . 1 . . . . 7 THR CB . 18123 1 27 . 1 1 10 10 THR N N 15 112.122 0.4 . 1 . . . . 7 THR N . 18123 1 28 . 1 1 11 11 GLY H H 1 9.04 0.02 . 1 . . . . 8 GLY H . 18123 1 29 . 1 1 11 11 GLY CA C 13 44.457 0.4 . 1 . . . . 8 GLY CA . 18123 1 30 . 1 1 11 11 GLY N N 15 115.084 0.4 . 1 . . . . 8 GLY N . 18123 1 31 . 1 1 12 12 LYS H H 1 7.925 0.02 . 1 . . . . 9 LYS H . 18123 1 32 . 1 1 12 12 LYS CA C 13 56.466 0.4 . 1 . . . . 9 LYS CA . 18123 1 33 . 1 1 12 12 LYS CB C 13 35.915 0.4 . 1 . . . . 9 LYS CB . 18123 1 34 . 1 1 12 12 LYS N N 15 119.291 0.4 . 1 . . . . 9 LYS N . 18123 1 35 . 1 1 13 13 TRP H H 1 8.983 0.02 . 1 . . . . 10 TRP H . 18123 1 36 . 1 1 13 13 TRP HD1 H 1 6.538 0.02 . 1 . . . . 10 TRP HD1 . 18123 1 37 . 1 1 13 13 TRP HE1 H 1 10.109 0.02 . 1 . . . . 10 TRP HE1 . 18123 1 38 . 1 1 13 13 TRP CA C 13 56.535 0.4 . 1 . . . . 10 TRP CA . 18123 1 39 . 1 1 13 13 TRP CB C 13 35.602 0.4 . 1 . . . . 10 TRP CB . 18123 1 40 . 1 1 13 13 TRP N N 15 122.515 0.4 . 1 . . . . 10 TRP N . 18123 1 41 . 1 1 13 13 TRP NE1 N 15 129.63 0.4 . 1 . . . . 10 TRP NE1 . 18123 1 42 . 1 1 14 14 THR H H 1 9.563 0.02 . 1 . . . . 11 THR H . 18123 1 43 . 1 1 14 14 THR CA C 13 60.236 0.4 . 1 . . . . 11 THR CA . 18123 1 44 . 1 1 14 14 THR CB C 13 71.864 0.4 . 1 . . . . 11 THR CB . 18123 1 45 . 1 1 14 14 THR N N 15 116.379 0.4 . 1 . . . . 11 THR N . 18123 1 46 . 1 1 15 15 ASN H H 1 8.292 0.02 . 1 . . . . 12 ASN H . 18123 1 47 . 1 1 15 15 ASN CA C 13 51.052 0.4 . 1 . . . . 12 ASN CA . 18123 1 48 . 1 1 15 15 ASN CB C 13 39.861 0.4 . 1 . . . . 12 ASN CB . 18123 1 49 . 1 1 15 15 ASN N N 15 121.156 0.4 . 1 . . . . 12 ASN N . 18123 1 50 . 1 1 16 16 ASP H H 1 9.173 0.02 . 1 . . . . 13 ASP H . 18123 1 51 . 1 1 16 16 ASP CA C 13 56.483 0.4 . 1 . . . . 13 ASP CA . 18123 1 52 . 1 1 16 16 ASP CB C 13 40.841 0.4 . 1 . . . . 13 ASP CB . 18123 1 53 . 1 1 16 16 ASP N N 15 116.191 0.4 . 1 . . . . 13 ASP N . 18123 1 54 . 1 1 17 17 LEU H H 1 7.524 0.02 . 1 . . . . 14 LEU H . 18123 1 55 . 1 1 17 17 LEU CA C 13 54.855 0.4 . 1 . . . . 14 LEU CA . 18123 1 56 . 1 1 17 17 LEU CB C 13 43.243 0.4 . 1 . . . . 14 LEU CB . 18123 1 57 . 1 1 17 17 LEU N N 15 118.022 0.4 . 1 . . . . 14 LEU N . 18123 1 58 . 1 1 18 18 GLY H H 1 8.091 0.02 . 1 . . . . 15 GLY H . 18123 1 59 . 1 1 18 18 GLY CA C 13 45.972 0.4 . 1 . . . . 15 GLY CA . 18123 1 60 . 1 1 18 18 GLY N N 15 107.159 0.4 . 1 . . . . 15 GLY N . 18123 1 61 . 1 1 19 19 SER H H 1 7.524 0.02 . 1 . . . . 16 SER H . 18123 1 62 . 1 1 19 19 SER CA C 13 59.07 0.4 . 1 . . . . 16 SER CA . 18123 1 63 . 1 1 19 19 SER CB C 13 63.739 0.4 . 1 . . . . 16 SER CB . 18123 1 64 . 1 1 19 19 SER N N 15 115.914 0.4 . 1 . . . . 16 SER N . 18123 1 65 . 1 1 20 20 ASN H H 1 8.203 0.02 . 1 . . . . 17 ASN H . 18123 1 66 . 1 1 20 20 ASN CA C 13 52.573 0.4 . 1 . . . . 17 ASN CA . 18123 1 67 . 1 1 20 20 ASN CB C 13 43.568 0.4 . 1 . . . . 17 ASN CB . 18123 1 68 . 1 1 20 20 ASN N N 15 118.528 0.4 . 1 . . . . 17 ASN N . 18123 1 69 . 1 1 21 21 MET H H 1 8.821 0.02 . 1 . . . . 18 MET H . 18123 1 70 . 1 1 21 21 MET CA C 13 55.18 0.4 . 1 . . . . 18 MET CA . 18123 1 71 . 1 1 21 21 MET CB C 13 37.053 0.4 . 1 . . . . 18 MET CB . 18123 1 72 . 1 1 21 21 MET N N 15 117.431 0.4 . 1 . . . . 18 MET N . 18123 1 73 . 1 1 22 22 THR H H 1 8.805 0.02 . 1 . . . . 19 THR H . 18123 1 74 . 1 1 22 22 THR CA C 13 61.622 0.4 . 1 . . . . 19 THR CA . 18123 1 75 . 1 1 22 22 THR CB C 13 71.219 0.4 . 1 . . . . 19 THR CB . 18123 1 76 . 1 1 22 22 THR N N 15 120.327 0.4 . 1 . . . . 19 THR N . 18123 1 77 . 1 1 23 23 ILE H H 1 9.189 0.02 . 1 . . . . 20 ILE H . 18123 1 78 . 1 1 23 23 ILE CA C 13 60.994 0.4 . 1 . . . . 20 ILE CA . 18123 1 79 . 1 1 23 23 ILE CB C 13 39.026 0.4 . 1 . . . . 20 ILE CB . 18123 1 80 . 1 1 23 23 ILE N N 15 127.563 0.4 . 1 . . . . 20 ILE N . 18123 1 81 . 1 1 24 24 GLY H H 1 8.632 0.02 . 1 . . . . 21 GLY H . 18123 1 82 . 1 1 24 24 GLY CA C 13 45.358 0.4 . 1 . . . . 21 GLY CA . 18123 1 83 . 1 1 24 24 GLY N N 15 115.638 0.4 . 1 . . . . 21 GLY N . 18123 1 84 . 1 1 25 25 ALA H H 1 7.894 0.02 . 1 . . . . 22 ALA H . 18123 1 85 . 1 1 25 25 ALA CA C 13 53.499 0.4 . 1 . . . . 22 ALA CA . 18123 1 86 . 1 1 25 25 ALA CB C 13 19.584 0.4 . 1 . . . . 22 ALA CB . 18123 1 87 . 1 1 25 25 ALA N N 15 120.739 0.4 . 1 . . . . 22 ALA N . 18123 1 88 . 1 1 26 26 VAL H H 1 7.823 0.02 . 1 . . . . 23 VAL H . 18123 1 89 . 1 1 26 26 VAL CA C 13 62.228 0.4 . 1 . . . . 23 VAL CA . 18123 1 90 . 1 1 26 26 VAL CB C 13 33.171 0.4 . 1 . . . . 23 VAL CB . 18123 1 91 . 1 1 26 26 VAL N N 15 123.445 0.4 . 1 . . . . 23 VAL N . 18123 1 92 . 1 1 27 27 ASN H H 1 8.567 0.02 . 1 . . . . 24 ASN H . 18123 1 93 . 1 1 27 27 ASN CA C 13 52.592 0.4 . 1 . . . . 24 ASN CA . 18123 1 94 . 1 1 27 27 ASN CB C 13 39.18 0.4 . 1 . . . . 24 ASN CB . 18123 1 95 . 1 1 27 27 ASN N N 15 126.211 0.4 . 1 . . . . 24 ASN N . 18123 1 96 . 1 1 28 28 SER CA C 13 62.159 0.4 . 1 . . . . 25 SER CA . 18123 1 97 . 1 1 28 28 SER CB C 13 63.614 0.4 . 1 . . . . 25 SER CB . 18123 1 98 . 1 1 29 29 ARG H H 1 7.616 0.02 . 1 . . . . 26 ARG H . 18123 1 99 . 1 1 29 29 ARG CA C 13 56.823 0.4 . 1 . . . . 26 ARG CA . 18123 1 100 . 1 1 29 29 ARG CB C 13 31.866 0.4 . 1 . . . . 26 ARG CB . 18123 1 101 . 1 1 29 29 ARG N N 15 119.173 0.4 . 1 . . . . 26 ARG N . 18123 1 102 . 1 1 30 30 GLY H H 1 8.233 0.02 . 1 . . . . 27 GLY H . 18123 1 103 . 1 1 30 30 GLY CA C 13 46.044 0.4 . 1 . . . . 27 GLY CA . 18123 1 104 . 1 1 30 30 GLY N N 15 107.094 0.4 . 1 . . . . 27 GLY N . 18123 1 105 . 1 1 31 31 GLU H H 1 7.882 0.02 . 1 . . . . 28 GLU H . 18123 1 106 . 1 1 31 31 GLU CA C 13 55.709 0.4 . 1 . . . . 28 GLU CA . 18123 1 107 . 1 1 31 31 GLU CB C 13 30.575 0.4 . 1 . . . . 28 GLU CB . 18123 1 108 . 1 1 31 31 GLU N N 15 120.377 0.4 . 1 . . . . 28 GLU N . 18123 1 109 . 1 1 32 32 PHE H H 1 8.012 0.02 . 1 . . . . 29 PHE H . 18123 1 110 . 1 1 32 32 PHE CA C 13 56.439 0.4 . 1 . . . . 29 PHE CA . 18123 1 111 . 1 1 32 32 PHE CB C 13 42.837 0.4 . 1 . . . . 29 PHE CB . 18123 1 112 . 1 1 32 32 PHE N N 15 116.115 0.4 . 1 . . . . 29 PHE N . 18123 1 113 . 1 1 33 33 THR H H 1 8.471 0.02 . 1 . . . . 30 THR H . 18123 1 114 . 1 1 33 33 THR CA C 13 59.737 0.4 . 1 . . . . 30 THR CA . 18123 1 115 . 1 1 33 33 THR CB C 13 72.657 0.4 . 1 . . . . 30 THR CB . 18123 1 116 . 1 1 33 33 THR N N 15 111.642 0.4 . 1 . . . . 30 THR N . 18123 1 117 . 1 1 34 34 GLY H H 1 7.875 0.02 . 1 . . . . 31 GLY H . 18123 1 118 . 1 1 34 34 GLY CA C 13 47.12 0.4 . 1 . . . . 31 GLY CA . 18123 1 119 . 1 1 34 34 GLY N N 15 106.553 0.4 . 1 . . . . 31 GLY N . 18123 1 120 . 1 1 35 35 THR H H 1 8.912 0.02 . 1 . . . . 32 THR H . 18123 1 121 . 1 1 35 35 THR CA C 13 61.462 0.4 . 1 . . . . 32 THR CA . 18123 1 122 . 1 1 35 35 THR CB C 13 73.043 0.4 . 1 . . . . 32 THR CB . 18123 1 123 . 1 1 35 35 THR N N 15 114.772 0.4 . 1 . . . . 32 THR N . 18123 1 124 . 1 1 36 36 TYR H H 1 9.817 0.02 . 1 . . . . 33 TYR H . 18123 1 125 . 1 1 36 36 TYR CA C 13 58.334 0.4 . 1 . . . . 33 TYR CA . 18123 1 126 . 1 1 36 36 TYR CB C 13 43.736 0.4 . 1 . . . . 33 TYR CB . 18123 1 127 . 1 1 36 36 TYR N N 15 129.021 0.4 . 1 . . . . 33 TYR N . 18123 1 128 . 1 1 37 37 ILE H H 1 9.031 0.02 . 1 . . . . 34 ILE H . 18123 1 129 . 1 1 37 37 ILE CA C 13 62.204 0.4 . 1 . . . . 34 ILE CA . 18123 1 130 . 1 1 37 37 ILE CB C 13 40.35 0.4 . 1 . . . . 34 ILE CB . 18123 1 131 . 1 1 37 37 ILE N N 15 131.099 0.4 . 1 . . . . 34 ILE N . 18123 1 132 . 1 1 38 38 THR H H 1 8.349 0.02 . 1 . . . . 35 THR H . 18123 1 133 . 1 1 38 38 THR CA C 13 60.825 0.4 . 1 . . . . 35 THR CA . 18123 1 134 . 1 1 38 38 THR CB C 13 71.421 0.4 . 1 . . . . 35 THR CB . 18123 1 135 . 1 1 38 38 THR N N 15 119.324 0.4 . 1 . . . . 35 THR N . 18123 1 136 . 1 1 39 39 ALA H H 1 8.289 0.02 . 1 . . . . 36 ALA H . 18123 1 137 . 1 1 39 39 ALA CA C 13 52.499 0.4 . 1 . . . . 36 ALA CA . 18123 1 138 . 1 1 39 39 ALA CB C 13 20.686 0.4 . 1 . . . . 36 ALA CB . 18123 1 139 . 1 1 39 39 ALA N N 15 129.457 0.4 . 1 . . . . 36 ALA N . 18123 1 140 . 1 1 40 40 VAL H H 1 7.802 0.02 . 1 . . . . 37 VAL H . 18123 1 141 . 1 1 40 40 VAL CA C 13 61.975 0.4 . 1 . . . . 37 VAL CA . 18123 1 142 . 1 1 40 40 VAL CB C 13 33.676 0.4 . 1 . . . . 37 VAL CB . 18123 1 143 . 1 1 40 40 VAL N N 15 116.8 0.4 . 1 . . . . 37 VAL N . 18123 1 144 . 1 1 41 41 ALA H H 1 8.073 0.02 . 1 . . . . 38 ALA H . 18123 1 145 . 1 1 41 41 ALA CA C 13 53.866 0.4 . 1 . . . . 38 ALA CA . 18123 1 146 . 1 1 41 41 ALA CB C 13 20.496 0.4 . 1 . . . . 38 ALA CB . 18123 1 147 . 1 1 41 41 ALA N N 15 125.76 0.4 . 1 . . . . 38 ALA N . 18123 1 148 . 1 1 42 42 ASP H H 1 9.535 0.02 . 1 . . . . 39 ASP H . 18123 1 149 . 1 1 42 42 ASP N N 15 121.137 0.4 . 1 . . . . 39 ASP N . 18123 1 150 . 1 1 43 43 ASN H H 1 7.585 0.02 . 1 . . . . 40 ASN H . 18123 1 151 . 1 1 43 43 ASN CA C 13 51.643 0.4 . 1 . . . . 40 ASN CA . 18123 1 152 . 1 1 43 43 ASN CB C 13 40.139 0.4 . 1 . . . . 40 ASN CB . 18123 1 153 . 1 1 43 43 ASN N N 15 116.13 0.4 . 1 . . . . 40 ASN N . 18123 1 154 . 1 1 44 44 PRO CA C 13 64.723 0.4 . 1 . . . . 41 PRO CA . 18123 1 155 . 1 1 44 44 PRO CB C 13 32.255 0.4 . 1 . . . . 41 PRO CB . 18123 1 156 . 1 1 45 45 GLY H H 1 8.224 0.02 . 1 . . . . 42 GLY H . 18123 1 157 . 1 1 45 45 GLY CA C 13 46.113 0.4 . 1 . . . . 42 GLY CA . 18123 1 158 . 1 1 45 45 GLY N N 15 107.169 0.4 . 1 . . . . 42 GLY N . 18123 1 159 . 1 1 46 46 ASN H H 1 7.83 0.02 . 1 . . . . 43 ASN H . 18123 1 160 . 1 1 46 46 ASN CA C 13 53.307 0.4 . 1 . . . . 43 ASN CA . 18123 1 161 . 1 1 46 46 ASN CB C 13 40.209 0.4 . 1 . . . . 43 ASN CB . 18123 1 162 . 1 1 46 46 ASN N N 15 118.903 0.4 . 1 . . . . 43 ASN N . 18123 1 163 . 1 1 47 47 ILE H H 1 7.764 0.02 . 1 . . . . 44 ILE H . 18123 1 164 . 1 1 47 47 ILE CA C 13 61.87 0.4 . 1 . . . . 44 ILE CA . 18123 1 165 . 1 1 47 47 ILE CB C 13 40.183 0.4 . 1 . . . . 44 ILE CB . 18123 1 166 . 1 1 47 47 ILE N N 15 120.097 0.4 . 1 . . . . 44 ILE N . 18123 1 167 . 1 1 48 48 THR H H 1 8.197 0.02 . 1 . . . . 45 THR H . 18123 1 168 . 1 1 48 48 THR CA C 13 61.559 0.4 . 1 . . . . 45 THR CA . 18123 1 169 . 1 1 48 48 THR CB C 13 71.912 0.4 . 1 . . . . 45 THR CB . 18123 1 170 . 1 1 48 48 THR N N 15 118.302 0.4 . 1 . . . . 45 THR N . 18123 1 171 . 1 1 51 51 PRO CA C 13 63.539 0.4 . 1 . . . . 48 PRO CA . 18123 1 172 . 1 1 51 51 PRO CB C 13 34.144 0.4 . 1 . . . . 48 PRO CB . 18123 1 173 . 1 1 52 52 LEU H H 1 7.717 0.02 . 1 . . . . 49 LEU H . 18123 1 174 . 1 1 52 52 LEU CA C 13 53.06 0.4 . 1 . . . . 49 LEU CA . 18123 1 175 . 1 1 52 52 LEU CB C 13 48.355 0.4 . 1 . . . . 49 LEU CB . 18123 1 176 . 1 1 52 52 LEU N N 15 115.083 0.4 . 1 . . . . 49 LEU N . 18123 1 177 . 1 1 53 53 LEU H H 1 8.087 0.02 . 1 . . . . 50 LEU H . 18123 1 178 . 1 1 53 53 LEU CA C 13 55.396 0.4 . 1 . . . . 50 LEU CA . 18123 1 179 . 1 1 53 53 LEU CB C 13 47.664 0.4 . 1 . . . . 50 LEU CB . 18123 1 180 . 1 1 53 53 LEU N N 15 120.912 0.4 . 1 . . . . 50 LEU N . 18123 1 181 . 1 1 54 54 GLY H H 1 8.492 0.02 . 1 . . . . 51 GLY H . 18123 1 182 . 1 1 54 54 GLY CA C 13 46.259 0.4 . 1 . . . . 51 GLY CA . 18123 1 183 . 1 1 54 54 GLY N N 15 116.524 0.4 . 1 . . . . 51 GLY N . 18123 1 184 . 1 1 55 55 ILE H H 1 8.052 0.02 . 1 . . . . 52 ILE H . 18123 1 185 . 1 1 55 55 ILE CA C 13 60.959 0.4 . 1 . . . . 52 ILE CA . 18123 1 186 . 1 1 55 55 ILE CB C 13 43.353 0.4 . 1 . . . . 52 ILE CB . 18123 1 187 . 1 1 55 55 ILE N N 15 113.532 0.4 . 1 . . . . 52 ILE N . 18123 1 188 . 1 1 56 56 GLN H H 1 9.656 0.02 . 1 . . . . 53 GLN H . 18123 1 189 . 1 1 56 56 GLN CA C 13 54.087 0.4 . 1 . . . . 53 GLN CA . 18123 1 190 . 1 1 56 56 GLN CB C 13 35.835 0.4 . 1 . . . . 53 GLN CB . 18123 1 191 . 1 1 56 56 GLN N N 15 126.138 0.4 . 1 . . . . 53 GLN N . 18123 1 192 . 1 1 57 57 HIS H H 1 7.629 0.02 . 1 . . . . 54 HIS H . 18123 1 193 . 1 1 57 57 HIS N N 15 119.601 0.4 . 1 . . . . 54 HIS N . 18123 1 194 . 1 1 60 60 ALA H H 1 7.37 0.02 . 1 . . . . 57 ALA H . 18123 1 195 . 1 1 60 60 ALA CA C 13 52.404 0.4 . 1 . . . . 57 ALA CA . 18123 1 196 . 1 1 60 60 ALA CB C 13 21.254 0.4 . 1 . . . . 57 ALA CB . 18123 1 197 . 1 1 60 60 ALA N N 15 121.429 0.4 . 1 . . . . 57 ALA N . 18123 1 198 . 1 1 61 61 SER CA C 13 61.672 0.4 . 1 . . . . 58 SER CA . 18123 1 199 . 1 1 61 61 SER CB C 13 63.874 0.4 . 1 . . . . 58 SER CB . 18123 1 200 . 1 1 62 62 GLN H H 1 7.776 0.02 . 1 . . . . 59 GLN H . 18123 1 201 . 1 1 62 62 GLN CA C 13 54.989 0.4 . 1 . . . . 59 GLN CA . 18123 1 202 . 1 1 62 62 GLN CB C 13 31.157 0.4 . 1 . . . . 59 GLN CB . 18123 1 203 . 1 1 62 62 GLN N N 15 118.18 0.4 . 1 . . . . 59 GLN N . 18123 1 204 . 1 1 63 63 PRO CA C 13 64.104 0.4 . 1 . . . . 60 PRO CA . 18123 1 205 . 1 1 63 63 PRO CB C 13 34.422 0.4 . 1 . . . . 60 PRO CB . 18123 1 206 . 1 1 64 64 THR H H 1 8.458 0.02 . 1 . . . . 61 THR H . 18123 1 207 . 1 1 64 64 THR CA C 13 61.384 0.4 . 1 . . . . 61 THR CA . 18123 1 208 . 1 1 64 64 THR CB C 13 72.212 0.4 . 1 . . . . 61 THR CB . 18123 1 209 . 1 1 64 64 THR N N 15 109.525 0.4 . 1 . . . . 61 THR N . 18123 1 210 . 1 1 65 65 PHE H H 1 7.659 0.02 . 1 . . . . 62 PHE H . 18123 1 211 . 1 1 65 65 PHE CA C 13 57.103 0.4 . 1 . . . . 62 PHE CA . 18123 1 212 . 1 1 65 65 PHE CB C 13 43.544 0.4 . 1 . . . . 62 PHE CB . 18123 1 213 . 1 1 65 65 PHE N N 15 112.243 0.4 . 1 . . . . 62 PHE N . 18123 1 214 . 1 1 66 66 GLY H H 1 8.744 0.02 . 1 . . . . 63 GLY H . 18123 1 215 . 1 1 66 66 GLY CA C 13 46.224 0.4 . 1 . . . . 63 GLY CA . 18123 1 216 . 1 1 66 66 GLY N N 15 108.494 0.4 . 1 . . . . 63 GLY N . 18123 1 217 . 1 1 67 67 PHE H H 1 8.931 0.02 . 1 . . . . 64 PHE H . 18123 1 218 . 1 1 67 67 PHE CA C 13 57.94 0.4 . 1 . . . . 64 PHE CA . 18123 1 219 . 1 1 67 67 PHE CB C 13 42.021 0.4 . 1 . . . . 64 PHE CB . 18123 1 220 . 1 1 67 67 PHE N N 15 112.743 0.4 . 1 . . . . 64 PHE N . 18123 1 221 . 1 1 68 68 THR H H 1 8.248 0.02 . 1 . . . . 65 THR H . 18123 1 222 . 1 1 68 68 THR CA C 13 63.218 0.4 . 1 . . . . 65 THR CA . 18123 1 223 . 1 1 68 68 THR CB C 13 71.852 0.4 . 1 . . . . 65 THR CB . 18123 1 224 . 1 1 68 68 THR N N 15 116.44 0.4 . 1 . . . . 65 THR N . 18123 1 225 . 1 1 69 69 VAL H H 1 9.29 0.02 . 1 . . . . 66 VAL H . 18123 1 226 . 1 1 69 69 VAL CA C 13 61.946 0.4 . 1 . . . . 66 VAL CA . 18123 1 227 . 1 1 69 69 VAL CB C 13 34.102 0.4 . 1 . . . . 66 VAL CB . 18123 1 228 . 1 1 69 69 VAL N N 15 124.511 0.4 . 1 . . . . 66 VAL N . 18123 1 229 . 1 1 70 70 ASN H H 1 7.488 0.02 . 1 . . . . 67 ASN H . 18123 1 230 . 1 1 70 70 ASN CA C 13 52.245 0.4 . 1 . . . . 67 ASN CA . 18123 1 231 . 1 1 70 70 ASN CB C 13 41.686 0.4 . 1 . . . . 67 ASN CB . 18123 1 232 . 1 1 70 70 ASN N N 15 126.667 0.4 . 1 . . . . 67 ASN N . 18123 1 233 . 1 1 71 71 TRP H H 1 6.474 0.02 . 1 . . . . 68 TRP H . 18123 1 234 . 1 1 71 71 TRP HD1 H 1 6.747 0.02 . 1 . . . . 68 TRP HD1 . 18123 1 235 . 1 1 71 71 TRP HE1 H 1 10.451 0.02 . 1 . . . . 68 TRP HE1 . 18123 1 236 . 1 1 71 71 TRP CA C 13 57.518 0.4 . 1 . . . . 68 TRP CA . 18123 1 237 . 1 1 71 71 TRP CB C 13 30.06 0.4 . 1 . . . . 68 TRP CB . 18123 1 238 . 1 1 71 71 TRP N N 15 122.299 0.4 . 1 . . . . 68 TRP N . 18123 1 239 . 1 1 71 71 TRP NE1 N 15 127.145 0.4 . 1 . . . . 68 TRP NE1 . 18123 1 240 . 1 1 72 72 LYS H H 1 8.224 0.02 . 1 . . . . 69 LYS H . 18123 1 241 . 1 1 72 72 LYS N N 15 118.999 0.4 . 1 . . . . 69 LYS N . 18123 1 242 . 1 1 73 73 PHE H H 1 6.909 0.02 . 1 . . . . 70 PHE H . 18123 1 243 . 1 1 73 73 PHE CA C 13 56.261 0.4 . 1 . . . . 70 PHE CA . 18123 1 244 . 1 1 73 73 PHE CB C 13 44.072 0.4 . 1 . . . . 70 PHE CB . 18123 1 245 . 1 1 73 73 PHE N N 15 110.377 0.4 . 1 . . . . 70 PHE N . 18123 1 246 . 1 1 76 76 SER H H 1 8.051 0.02 . 1 . . . . 73 SER H . 18123 1 247 . 1 1 76 76 SER CA C 13 59.098 0.4 . 1 . . . . 73 SER CA . 18123 1 248 . 1 1 76 76 SER CB C 13 65.936 0.4 . 1 . . . . 73 SER CB . 18123 1 249 . 1 1 76 76 SER N N 15 116.009 0.4 . 1 . . . . 73 SER N . 18123 1 250 . 1 1 77 77 THR H H 1 8.969 0.02 . 1 . . . . 74 THR H . 18123 1 251 . 1 1 77 77 THR CA C 13 64.446 0.4 . 1 . . . . 74 THR CA . 18123 1 252 . 1 1 77 77 THR CB C 13 74.723 0.4 . 1 . . . . 74 THR CB . 18123 1 253 . 1 1 77 77 THR N N 15 120.32 0.4 . 1 . . . . 74 THR N . 18123 1 254 . 1 1 78 78 THR H H 1 8.071 0.02 . 1 . . . . 75 THR H . 18123 1 255 . 1 1 78 78 THR CA C 13 61.983 0.4 . 1 . . . . 75 THR CA . 18123 1 256 . 1 1 78 78 THR CB C 13 71.509 0.4 . 1 . . . . 75 THR CB . 18123 1 257 . 1 1 78 78 THR N N 15 120.894 0.4 . 1 . . . . 75 THR N . 18123 1 258 . 1 1 79 79 VAL H H 1 8.885 0.02 . 1 . . . . 76 VAL H . 18123 1 259 . 1 1 79 79 VAL CA C 13 59.236 0.4 . 1 . . . . 76 VAL CA . 18123 1 260 . 1 1 79 79 VAL CB C 13 34.786 0.4 . 1 . . . . 76 VAL CB . 18123 1 261 . 1 1 79 79 VAL N N 15 117.955 0.4 . 1 . . . . 76 VAL N . 18123 1 262 . 1 1 80 80 PHE H H 1 8.808 0.02 . 1 . . . . 77 PHE H . 18123 1 263 . 1 1 80 80 PHE CA C 13 56.107 0.4 . 1 . . . . 77 PHE CA . 18123 1 264 . 1 1 80 80 PHE CB C 13 44.546 0.4 . 1 . . . . 77 PHE CB . 18123 1 265 . 1 1 80 80 PHE N N 15 119.232 0.4 . 1 . . . . 77 PHE N . 18123 1 266 . 1 1 81 81 THR H H 1 9.063 0.02 . 1 . . . . 78 THR H . 18123 1 267 . 1 1 81 81 THR CA C 13 60.564 0.4 . 1 . . . . 78 THR CA . 18123 1 268 . 1 1 81 81 THR CB C 13 70.922 0.4 . 1 . . . . 78 THR CB . 18123 1 269 . 1 1 81 81 THR N N 15 112.323 0.4 . 1 . . . . 78 THR N . 18123 1 270 . 1 1 82 82 GLY H H 1 7.094 0.02 . 1 . . . . 79 GLY H . 18123 1 271 . 1 1 82 82 GLY CA C 13 47.176 0.4 . 1 . . . . 79 GLY CA . 18123 1 272 . 1 1 82 82 GLY N N 15 112.144 0.4 . 1 . . . . 79 GLY N . 18123 1 273 . 1 1 83 83 GLN H H 1 7.929 0.02 . 1 . . . . 80 GLN H . 18123 1 274 . 1 1 83 83 GLN CA C 13 54.628 0.4 . 1 . . . . 80 GLN CA . 18123 1 275 . 1 1 83 83 GLN CB C 13 32.164 0.4 . 1 . . . . 80 GLN CB . 18123 1 276 . 1 1 83 83 GLN N N 15 119.266 0.4 . 1 . . . . 80 GLN N . 18123 1 277 . 1 1 84 84 CYS H H 1 7.789 0.02 . 1 . . . . 81 CYS H . 18123 1 278 . 1 1 84 84 CYS CA C 13 55.191 0.4 . 1 . . . . 81 CYS CA . 18123 1 279 . 1 1 84 84 CYS CB C 13 40.042 0.4 . 1 . . . . 81 CYS CB . 18123 1 280 . 1 1 84 84 CYS N N 15 125.733 0.4 . 1 . . . . 81 CYS N . 18123 1 281 . 1 1 85 85 PHE H H 1 9.12 0.02 . 1 . . . . 82 PHE H . 18123 1 282 . 1 1 85 85 PHE CA C 13 57.956 0.4 . 1 . . . . 82 PHE CA . 18123 1 283 . 1 1 85 85 PHE CB C 13 43.889 0.4 . 1 . . . . 82 PHE CB . 18123 1 284 . 1 1 85 85 PHE N N 15 121.888 0.4 . 1 . . . . 82 PHE N . 18123 1 285 . 1 1 86 86 ILE H H 1 8.505 0.02 . 1 . . . . 83 ILE H . 18123 1 286 . 1 1 86 86 ILE CA C 13 60.236 0.4 . 1 . . . . 83 ILE CA . 18123 1 287 . 1 1 86 86 ILE CB C 13 38.998 0.4 . 1 . . . . 83 ILE CB . 18123 1 288 . 1 1 86 86 ILE N N 15 119.428 0.4 . 1 . . . . 83 ILE N . 18123 1 289 . 1 1 87 87 ASP H H 1 8.97 0.02 . 1 . . . . 84 ASP H . 18123 1 290 . 1 1 87 87 ASP CA C 13 53.578 0.4 . 1 . . . . 84 ASP CA . 18123 1 291 . 1 1 87 87 ASP CB C 13 42.265 0.4 . 1 . . . . 84 ASP CB . 18123 1 292 . 1 1 87 87 ASP N N 15 127.934 0.4 . 1 . . . . 84 ASP N . 18123 1 293 . 1 1 88 88 ARG H H 1 8.465 0.02 . 1 . . . . 85 ARG H . 18123 1 294 . 1 1 88 88 ARG CA C 13 59.009 0.4 . 1 . . . . 85 ARG CA . 18123 1 295 . 1 1 88 88 ARG CB C 13 30.455 0.4 . 1 . . . . 85 ARG CB . 18123 1 296 . 1 1 88 88 ARG N N 15 116.464 0.4 . 1 . . . . 85 ARG N . 18123 1 297 . 1 1 89 89 ASN H H 1 8.32 0.02 . 1 . . . . 86 ASN H . 18123 1 298 . 1 1 89 89 ASN CA C 13 53.564 0.4 . 1 . . . . 86 ASN CA . 18123 1 299 . 1 1 89 89 ASN CB C 13 40.148 0.4 . 1 . . . . 86 ASN CB . 18123 1 300 . 1 1 89 89 ASN N N 15 116.103 0.4 . 1 . . . . 86 ASN N . 18123 1 301 . 1 1 90 90 GLY H H 1 8.286 0.02 . 1 . . . . 87 GLY H . 18123 1 302 . 1 1 90 90 GLY CA C 13 46.455 0.4 . 1 . . . . 87 GLY CA . 18123 1 303 . 1 1 90 90 GLY N N 15 108.523 0.4 . 1 . . . . 87 GLY N . 18123 1 304 . 1 1 91 91 LYS H H 1 8.302 0.02 . 1 . . . . 88 LYS H . 18123 1 305 . 1 1 91 91 LYS CA C 13 56.235 0.4 . 1 . . . . 88 LYS CA . 18123 1 306 . 1 1 91 91 LYS CB C 13 33.999 0.4 . 1 . . . . 88 LYS CB . 18123 1 307 . 1 1 91 91 LYS N N 15 121.838 0.4 . 1 . . . . 88 LYS N . 18123 1 308 . 1 1 92 92 GLU H H 1 8.332 0.02 . 1 . . . . 89 GLU H . 18123 1 309 . 1 1 92 92 GLU CA C 13 56.783 0.4 . 1 . . . . 89 GLU CA . 18123 1 310 . 1 1 92 92 GLU CB C 13 33.52 0.4 . 1 . . . . 89 GLU CB . 18123 1 311 . 1 1 92 92 GLU N N 15 121.927 0.4 . 1 . . . . 89 GLU N . 18123 1 312 . 1 1 93 93 VAL H H 1 9.342 0.02 . 1 . . . . 90 VAL H . 18123 1 313 . 1 1 93 93 VAL CA C 13 61.433 0.4 . 1 . . . . 90 VAL CA . 18123 1 314 . 1 1 93 93 VAL CB C 13 37.138 0.4 . 1 . . . . 90 VAL CB . 18123 1 315 . 1 1 93 93 VAL N N 15 121.779 0.4 . 1 . . . . 90 VAL N . 18123 1 316 . 1 1 94 94 LEU H H 1 9.188 0.02 . 1 . . . . 91 LEU H . 18123 1 317 . 1 1 94 94 LEU CA C 13 53.402 0.4 . 1 . . . . 91 LEU CA . 18123 1 318 . 1 1 94 94 LEU CB C 13 42.488 0.4 . 1 . . . . 91 LEU CB . 18123 1 319 . 1 1 94 94 LEU N N 15 121.673 0.4 . 1 . . . . 91 LEU N . 18123 1 320 . 1 1 95 95 LYS H H 1 8.208 0.02 . 1 . . . . 92 LYS H . 18123 1 321 . 1 1 95 95 LYS CA C 13 56.684 0.4 . 1 . . . . 92 LYS CA . 18123 1 322 . 1 1 95 95 LYS CB C 13 32.258 0.4 . 1 . . . . 92 LYS CB . 18123 1 323 . 1 1 95 95 LYS N N 15 124.98 0.4 . 1 . . . . 92 LYS N . 18123 1 324 . 1 1 96 96 THR H H 1 8.252 0.02 . 1 . . . . 93 THR H . 18123 1 325 . 1 1 96 96 THR CA C 13 60.63 0.4 . 1 . . . . 93 THR CA . 18123 1 326 . 1 1 96 96 THR CB C 13 74.509 0.4 . 1 . . . . 93 THR CB . 18123 1 327 . 1 1 96 96 THR N N 15 110.2 0.4 . 1 . . . . 93 THR N . 18123 1 328 . 1 1 97 97 MET H H 1 9.103 0.02 . 1 . . . . 94 MET H . 18123 1 329 . 1 1 97 97 MET CA C 13 55.734 0.4 . 1 . . . . 94 MET CA . 18123 1 330 . 1 1 97 97 MET CB C 13 37.742 0.4 . 1 . . . . 94 MET CB . 18123 1 331 . 1 1 97 97 MET N N 15 120.079 0.4 . 1 . . . . 94 MET N . 18123 1 332 . 1 1 98 98 TRP H H 1 8.034 0.02 . 1 . . . . 95 TRP H . 18123 1 333 . 1 1 98 98 TRP HD1 H 1 6.59 0.02 . 1 . . . . 95 TRP HD1 . 18123 1 334 . 1 1 98 98 TRP HE1 H 1 8.585 0.02 . 1 . . . . 95 TRP HE1 . 18123 1 335 . 1 1 98 98 TRP CA C 13 54.128 0.4 . 1 . . . . 95 TRP CA . 18123 1 336 . 1 1 98 98 TRP CB C 13 33.941 0.4 . 1 . . . . 95 TRP CB . 18123 1 337 . 1 1 98 98 TRP N N 15 116.595 0.4 . 1 . . . . 95 TRP N . 18123 1 338 . 1 1 98 98 TRP NE1 N 15 130.705 0.4 . 1 . . . . 95 TRP NE1 . 18123 1 339 . 1 1 99 99 LEU H H 1 8.295 0.02 . 1 . . . . 96 LEU H . 18123 1 340 . 1 1 99 99 LEU CA C 13 54.045 0.4 . 1 . . . . 96 LEU CA . 18123 1 341 . 1 1 99 99 LEU CB C 13 46.627 0.4 . 1 . . . . 96 LEU CB . 18123 1 342 . 1 1 99 99 LEU N N 15 114.827 0.4 . 1 . . . . 96 LEU N . 18123 1 343 . 1 1 100 100 LEU H H 1 9.234 0.02 . 1 . . . . 97 LEU H . 18123 1 344 . 1 1 100 100 LEU CA C 13 54.588 0.4 . 1 . . . . 97 LEU CA . 18123 1 345 . 1 1 100 100 LEU CB C 13 45.947 0.4 . 1 . . . . 97 LEU CB . 18123 1 346 . 1 1 100 100 LEU N N 15 125.93 0.4 . 1 . . . . 97 LEU N . 18123 1 347 . 1 1 101 101 ARG H H 1 9.86 0.02 . 1 . . . . 98 ARG H . 18123 1 348 . 1 1 101 101 ARG CA C 13 54.042 0.4 . 1 . . . . 98 ARG CA . 18123 1 349 . 1 1 101 101 ARG CB C 13 33.989 0.4 . 1 . . . . 98 ARG CB . 18123 1 350 . 1 1 101 101 ARG N N 15 131.35 0.4 . 1 . . . . 98 ARG N . 18123 1 351 . 1 1 102 102 SER H H 1 9.101 0.02 . 1 . . . . 98 SER H . 18123 1 352 . 1 1 102 102 SER CA C 13 58.445 0.4 . 1 . . . . 99 SER CA . 18123 1 353 . 1 1 102 102 SER CB C 13 65.21 0.4 . 1 . . . . 99 SER CB . 18123 1 354 . 1 1 102 102 SER N N 15 123.285 0.4 . 1 . . . . 99 SER N . 18123 1 355 . 1 1 103 103 SER H H 1 8.34 0.02 . 1 . . . . 100 SER H . 18123 1 356 . 1 1 103 103 SER CA C 13 57.969 0.4 . 1 . . . . 100 SER CA . 18123 1 357 . 1 1 103 103 SER CB C 13 64.231 0.4 . 1 . . . . 100 SER CB . 18123 1 358 . 1 1 103 103 SER N N 15 116.043 0.4 . 1 . . . . 100 SER N . 18123 1 359 . 1 1 104 104 VAL H H 1 8.673 0.02 . 1 . . . . 101 VAL H . 18123 1 360 . 1 1 104 104 VAL CA C 13 60.199 0.4 . 1 . . . . 101 VAL CA . 18123 1 361 . 1 1 104 104 VAL CB C 13 34.527 0.4 . 1 . . . . 101 VAL CB . 18123 1 362 . 1 1 104 104 VAL N N 15 120.7 0.4 . 1 . . . . 101 VAL N . 18123 1 363 . 1 1 105 105 ASN H H 1 8.663 0.02 . 1 . . . . 102 ASN H . 18123 1 364 . 1 1 105 105 ASN CA C 13 55.591 0.4 . 1 . . . . 102 ASN CA . 18123 1 365 . 1 1 105 105 ASN CB C 13 40.399 0.4 . 1 . . . . 102 ASN CB . 18123 1 366 . 1 1 105 105 ASN N N 15 116.44 0.4 . 1 . . . . 102 ASN N . 18123 1 367 . 1 1 106 106 ASP H H 1 7.544 0.02 . 1 . . . . 103 ASP H . 18123 1 368 . 1 1 106 106 ASP CA C 13 53.711 0.4 . 1 . . . . 103 ASP CA . 18123 1 369 . 1 1 106 106 ASP CB C 13 46.597 0.4 . 1 . . . . 103 ASP CB . 18123 1 370 . 1 1 106 106 ASP N N 15 116.728 0.4 . 1 . . . . 103 ASP N . 18123 1 371 . 1 1 107 107 ILE H H 1 8.253 0.02 . 1 . . . . 104 ILE H . 18123 1 372 . 1 1 107 107 ILE CA C 13 64.85 0.4 . 1 . . . . 104 ILE CA . 18123 1 373 . 1 1 107 107 ILE CB C 13 39.261 0.4 . 1 . . . . 104 ILE CB . 18123 1 374 . 1 1 107 107 ILE N N 15 126.125 0.4 . 1 . . . . 104 ILE N . 18123 1 375 . 1 1 108 108 GLY H H 1 8.947 0.02 . 1 . . . . 105 GLY H . 18123 1 376 . 1 1 108 108 GLY CA C 13 47.02 0.4 . 1 . . . . 105 GLY CA . 18123 1 377 . 1 1 108 108 GLY N N 15 111.948 0.4 . 1 . . . . 105 GLY N . 18123 1 378 . 1 1 109 109 ASP H H 1 7.804 0.02 . 1 . . . . 106 ASP H . 18123 1 379 . 1 1 109 109 ASP CA C 13 54.736 0.4 . 1 . . . . 106 ASP CA . 18123 1 380 . 1 1 109 109 ASP CB C 13 42.742 0.4 . 1 . . . . 106 ASP CB . 18123 1 381 . 1 1 109 109 ASP N N 15 117.98 0.4 . 1 . . . . 106 ASP N . 18123 1 382 . 1 1 110 110 ASP H H 1 7.645 0.02 . 1 . . . . 107 ASP H . 18123 1 383 . 1 1 110 110 ASP CA C 13 59.751 0.4 . 1 . . . . 107 ASP CA . 18123 1 384 . 1 1 110 110 ASP CB C 13 45.219 0.4 . 1 . . . . 107 ASP CB . 18123 1 385 . 1 1 110 110 ASP N N 15 120.516 0.4 . 1 . . . . 107 ASP N . 18123 1 386 . 1 1 111 111 TRP H H 1 8.021 0.02 . 1 . . . . 108 TRP H . 18123 1 387 . 1 1 111 111 TRP HD1 H 1 7.757 0.02 . 1 . . . . 108 TRP HD1 . 18123 1 388 . 1 1 111 111 TRP HE1 H 1 10.851 0.02 . 1 . . . . 108 TRP HE1 . 18123 1 389 . 1 1 111 111 TRP CA C 13 59.164 0.4 . 1 . . . . 108 TRP CA . 18123 1 390 . 1 1 111 111 TRP CB C 13 28.901 0.4 . 1 . . . . 108 TRP CB . 18123 1 391 . 1 1 111 111 TRP N N 15 115.12 0.4 . 1 . . . . 108 TRP N . 18123 1 392 . 1 1 111 111 TRP NE1 N 15 131.367 0.4 . 1 . . . . 108 TRP NE1 . 18123 1 393 . 1 1 112 112 LYS H H 1 6.595 0.02 . 1 . . . . 109 LYS H . 18123 1 394 . 1 1 112 112 LYS CA C 13 56.626 0.4 . 1 . . . . 109 LYS CA . 18123 1 395 . 1 1 112 112 LYS CB C 13 32.639 0.4 . 1 . . . . 109 LYS CB . 18123 1 396 . 1 1 112 112 LYS N N 15 117.766 0.4 . 1 . . . . 109 LYS N . 18123 1 397 . 1 1 113 113 ALA H H 1 7.422 0.02 . 1 . . . . 110 ALA H . 18123 1 398 . 1 1 113 113 ALA CA C 13 55.348 0.4 . 1 . . . . 110 ALA CA . 18123 1 399 . 1 1 113 113 ALA CB C 13 22.676 0.4 . 1 . . . . 110 ALA CB . 18123 1 400 . 1 1 113 113 ALA N N 15 120.728 0.4 . 1 . . . . 110 ALA N . 18123 1 401 . 1 1 114 114 THR H H 1 8.924 0.02 . 1 . . . . 111 THR H . 18123 1 402 . 1 1 114 114 THR CA C 13 63.892 0.4 . 1 . . . . 111 THR CA . 18123 1 403 . 1 1 114 114 THR CB C 13 69.637 0.4 . 1 . . . . 111 THR CB . 18123 1 404 . 1 1 114 114 THR N N 15 116.696 0.4 . 1 . . . . 111 THR N . 18123 1 405 . 1 1 115 115 ARG H H 1 9.14 0.02 . 1 . . . . 112 ARG H . 18123 1 406 . 1 1 115 115 ARG CA C 13 55.75 0.4 . 1 . . . . 112 ARG CA . 18123 1 407 . 1 1 115 115 ARG CB C 13 35.076 0.4 . 1 . . . . 112 ARG CB . 18123 1 408 . 1 1 115 115 ARG N N 15 126.748 0.4 . 1 . . . . 112 ARG N . 18123 1 409 . 1 1 116 116 VAL H H 1 8.176 0.02 . 1 . . . . 113 VAL H . 18123 1 410 . 1 1 116 116 VAL CA C 13 58.126 0.4 . 1 . . . . 113 VAL CA . 18123 1 411 . 1 1 116 116 VAL CB C 13 36.185 0.4 . 1 . . . . 113 VAL CB . 18123 1 412 . 1 1 116 116 VAL N N 15 118.992 0.4 . 1 . . . . 113 VAL N . 18123 1 413 . 1 1 117 117 GLY H H 1 6.839 0.02 . 1 . . . . 114 GLY H . 18123 1 414 . 1 1 117 117 GLY CA C 13 45.977 0.4 . 1 . . . . 114 GLY CA . 18123 1 415 . 1 1 117 117 GLY N N 15 112.772 0.4 . 1 . . . . 114 GLY N . 18123 1 416 . 1 1 118 118 TYR H H 1 7.436 0.02 . 1 . . . . 115 TYR H . 18123 1 417 . 1 1 118 118 TYR CA C 13 55.939 0.4 . 1 . . . . 115 TYR CA . 18123 1 418 . 1 1 118 118 TYR CB C 13 44.307 0.4 . 1 . . . . 115 TYR CB . 18123 1 419 . 1 1 118 118 TYR N N 15 114.805 0.4 . 1 . . . . 115 TYR N . 18123 1 420 . 1 1 119 119 ASN H H 1 8.306 0.02 . 1 . . . . 116 ASN H . 18123 1 421 . 1 1 119 119 ASN CA C 13 56.066 0.4 . 1 . . . . 116 ASN CA . 18123 1 422 . 1 1 119 119 ASN CB C 13 48.349 0.4 . 1 . . . . 116 ASN CB . 18123 1 423 . 1 1 119 119 ASN N N 15 116.286 0.4 . 1 . . . . 116 ASN N . 18123 1 424 . 1 1 120 120 ILE H H 1 9.04 0.02 . 1 . . . . 117 ILE H . 18123 1 425 . 1 1 120 120 ILE CA C 13 61.427 0.4 . 1 . . . . 117 ILE CA . 18123 1 426 . 1 1 120 120 ILE CB C 13 41.393 0.4 . 1 . . . . 117 ILE CB . 18123 1 427 . 1 1 120 120 ILE N N 15 124.192 0.4 . 1 . . . . 117 ILE N . 18123 1 428 . 1 1 121 121 PHE H H 1 9.536 0.02 . 1 . . . . 118 PHE H . 18123 1 429 . 1 1 121 121 PHE CA C 13 56.669 0.4 . 1 . . . . 118 PHE CA . 18123 1 430 . 1 1 121 121 PHE CB C 13 42.545 0.4 . 1 . . . . 118 PHE CB . 18123 1 431 . 1 1 121 121 PHE N N 15 124.22 0.4 . 1 . . . . 118 PHE N . 18123 1 432 . 1 1 122 122 THR H H 1 9.238 0.02 . 1 . . . . 119 THR H . 18123 1 433 . 1 1 122 122 THR CA C 13 60.968 0.4 . 1 . . . . 119 THR CA . 18123 1 434 . 1 1 122 122 THR CB C 13 72.707 0.4 . 1 . . . . 119 THR CB . 18123 1 435 . 1 1 122 122 THR N N 15 111.403 0.4 . 1 . . . . 119 THR N . 18123 1 436 . 1 1 123 123 ARG H H 1 8.937 0.02 . 1 . . . . 120 ARG H . 18123 1 437 . 1 1 123 123 ARG CA C 13 57.523 0.4 . 1 . . . . 120 ARG CA . 18123 1 438 . 1 1 123 123 ARG CB C 13 31.179 0.4 . 1 . . . . 120 ARG CB . 18123 1 439 . 1 1 123 123 ARG N N 15 122.349 0.4 . 1 . . . . 120 ARG N . 18123 1 440 . 1 1 124 124 LEU H H 1 7.891 0.02 . 1 . . . . 121 LEU H . 18123 1 441 . 1 1 124 124 LEU CA C 13 55.581 0.4 . 1 . . . . 121 LEU CA . 18123 1 442 . 1 1 124 124 LEU CB C 13 43.745 0.4 . 1 . . . . 121 LEU CB . 18123 1 443 . 1 1 124 124 LEU N N 15 124.632 0.4 . 1 . . . . 121 LEU N . 18123 1 444 . 1 1 125 125 ARG H H 1 8.283 0.02 . 1 . . . . 122 ARG H . 18123 1 445 . 1 1 125 125 ARG N N 15 123.91 0.4 . 1 . . . . 122 ARG N . 18123 1 446 . 1 1 128 128 LYS H H 1 8.092 0.02 . 1 . . . . 125 LYS H . 18123 1 447 . 1 1 128 128 LYS CA C 13 57.25 0.4 . 1 . . . . 125 LYS CA . 18123 1 448 . 1 1 128 128 LYS CB C 13 33.8 0.4 . 1 . . . . 125 LYS CB . 18123 1 449 . 1 1 128 128 LYS N N 15 121.881 0.4 . 1 . . . . 125 LYS N . 18123 1 450 . 1 1 129 129 GLU H H 1 7.781 0.02 . 1 . . . . 126 GLU H . 18123 1 451 . 1 1 129 129 GLU CA C 13 58.769 0.4 . 1 . . . . 126 GLU CA . 18123 1 452 . 1 1 129 129 GLU N N 15 127.227 0.4 . 1 . . . . 126 GLU N . 18123 1 stop_ save_