data_7135 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7135 _Entry.Title ; Assignments of 2SSalpha in 8M urea, pH 2, 293 K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-06-01 _Entry.Accession_date 2006-06-01 _Entry.Last_release_date 2008-11-12 _Entry.Original_release_date 2008-11-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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.Entry_ID 1 Emily Collins . S. . 7135 2 Julia Wirmer . . . 7135 3 Kenichi Hirai . . . 7135 4 Hideki Tachibana . . . 7135 5 Shin-ichi Segawa . . . 7135 6 Christopher Dobson . M. . 7135 7 Harald Schwalbe . . . 7135 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7135 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 108 7135 '1H chemical shifts' 216 7135 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 . . 2008-11-12 2006-06-01 original author . 7135 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 7136 2SSbeta 7135 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7135 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16138305 _Citation.Full_citation . _Citation.Title 'Characterisation of Disulfide Bond Dynamics in Non-Native States of Lysozyme and its Disulfide Deletion Mutants by NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 9 _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 1619 _Citation.Page_last 1627 _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.Entry_ID _Citation_author.Citation_ID 1 Emily Collins . S. . 7135 1 2 Julia Wirmer . . . 7135 1 3 Kenichi Hirai . . . 7135 1 4 Hideki Tachibana . . . 7135 1 5 Shin-ichi Segawa . . . 7135 1 6 Christopher Dobson . M. . 7135 1 7 Harald Schwalbe . . . 7135 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7135 _Assembly.ID 1 _Assembly.Name 2SS(alpha) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state unknown _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 2SS(alpha) 1 $2SS(alpha) . . yes native no no . . . 7135 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2SS(alpha) _Entity.Sf_category entity _Entity.Sf_framecode 2SS(alpha) _Entity.Entry_ID 7135 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 2SS(alpha) _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 ; KVFGRCELAAAMKRHGLDNY RGYSLGNWVCAAKFESNFNT EATNRNTDGSTDYGILQINS RWWANDGRTPGSRNLANIPA SALLSSDITASVNAAKKIVS DGNGMNAWVAWRNRCKGTDV EAWIRGCRL ; _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 unknown _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 2014-05-12 loop_ _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 no BMRB 11459 . 1SS[6-127] . . . . . 100.00 130 96.90 98.45 7.78e-85 . . . . 7135 1 no BMRB 11460 . 1SS[30-115] . . . . . 100.00 130 96.90 98.45 8.49e-85 . . . . 7135 1 no BMRB 5069 . 2SS(6-127_30-115) . . . . . 100.00 130 98.45 100.00 7.51e-87 . . . . 7135 1 no BMRB 5803 . HEWL . . . . . 100.00 130 96.90 98.45 2.73e-85 . . . . 7135 1 no BMRB 5804 . HEWL . . . . . 100.00 130 96.90 98.45 2.73e-85 . . . . 7135 1 no BMRB 7159 . 2SS[6-127,_30-115] . . . . . 100.00 129 98.45 100.00 1.01e-86 . . . . 7135 1 no PDB 3ZVQ . "Crystal Structure Of Proteolyzed Lysozyme" . . . . . 54.26 70 97.14 98.57 3.18e-42 . . . . 7135 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 1 LYS . 7135 1 2 2 VAL . 7135 1 3 3 PHE . 7135 1 4 4 GLY . 7135 1 5 5 ARG . 7135 1 6 6 CYS . 7135 1 7 7 GLU . 7135 1 8 8 LEU . 7135 1 9 9 ALA . 7135 1 10 10 ALA . 7135 1 11 11 ALA . 7135 1 12 12 MET . 7135 1 13 13 LYS . 7135 1 14 14 ARG . 7135 1 15 15 HIS . 7135 1 16 16 GLY . 7135 1 17 17 LEU . 7135 1 18 18 ASP . 7135 1 19 19 ASN . 7135 1 20 20 TYR . 7135 1 21 21 ARG . 7135 1 22 22 GLY . 7135 1 23 23 TYR . 7135 1 24 24 SER . 7135 1 25 25 LEU . 7135 1 26 26 GLY . 7135 1 27 27 ASN . 7135 1 28 28 TRP . 7135 1 29 29 VAL . 7135 1 30 30 CYS . 7135 1 31 31 ALA . 7135 1 32 32 ALA . 7135 1 33 33 LYS . 7135 1 34 34 PHE . 7135 1 35 35 GLU . 7135 1 36 36 SER . 7135 1 37 37 ASN . 7135 1 38 38 PHE . 7135 1 39 39 ASN . 7135 1 40 40 THR . 7135 1 41 41 GLU . 7135 1 42 42 ALA . 7135 1 43 43 THR . 7135 1 44 44 ASN . 7135 1 45 45 ARG . 7135 1 46 46 ASN . 7135 1 47 47 THR . 7135 1 48 48 ASP . 7135 1 49 49 GLY . 7135 1 50 50 SER . 7135 1 51 51 THR . 7135 1 52 52 ASP . 7135 1 53 53 TYR . 7135 1 54 54 GLY . 7135 1 55 55 ILE . 7135 1 56 56 LEU . 7135 1 57 57 GLN . 7135 1 58 58 ILE . 7135 1 59 59 ASN . 7135 1 60 60 SER . 7135 1 61 61 ARG . 7135 1 62 62 TRP . 7135 1 63 63 TRP . 7135 1 64 64 ALA . 7135 1 65 65 ASN . 7135 1 66 66 ASP . 7135 1 67 67 GLY . 7135 1 68 68 ARG . 7135 1 69 69 THR . 7135 1 70 70 PRO . 7135 1 71 71 GLY . 7135 1 72 72 SER . 7135 1 73 73 ARG . 7135 1 74 74 ASN . 7135 1 75 75 LEU . 7135 1 76 76 ALA . 7135 1 77 77 ASN . 7135 1 78 78 ILE . 7135 1 79 79 PRO . 7135 1 80 80 ALA . 7135 1 81 81 SER . 7135 1 82 82 ALA . 7135 1 83 83 LEU . 7135 1 84 84 LEU . 7135 1 85 85 SER . 7135 1 86 86 SER . 7135 1 87 87 ASP . 7135 1 88 88 ILE . 7135 1 89 89 THR . 7135 1 90 90 ALA . 7135 1 91 91 SER . 7135 1 92 92 VAL . 7135 1 93 93 ASN . 7135 1 94 94 ALA . 7135 1 95 95 ALA . 7135 1 96 96 LYS . 7135 1 97 97 LYS . 7135 1 98 98 ILE . 7135 1 99 99 VAL . 7135 1 100 100 SER . 7135 1 101 101 ASP . 7135 1 102 102 GLY . 7135 1 103 103 ASN . 7135 1 104 104 GLY . 7135 1 105 105 MET . 7135 1 106 106 ASN . 7135 1 107 107 ALA . 7135 1 108 108 TRP . 7135 1 109 109 VAL . 7135 1 110 110 ALA . 7135 1 111 111 TRP . 7135 1 112 112 ARG . 7135 1 113 113 ASN . 7135 1 114 114 ARG . 7135 1 115 115 CYS . 7135 1 116 116 LYS . 7135 1 117 117 GLY . 7135 1 118 118 THR . 7135 1 119 119 ASP . 7135 1 120 120 VAL . 7135 1 121 121 GLU . 7135 1 122 122 ALA . 7135 1 123 123 TRP . 7135 1 124 124 ILE . 7135 1 125 125 ARG . 7135 1 126 126 GLY . 7135 1 127 127 CYS . 7135 1 128 128 ARG . 7135 1 129 129 LEU . 7135 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 . LYS 1 1 7135 1 . VAL 2 2 7135 1 . PHE 3 3 7135 1 . GLY 4 4 7135 1 . ARG 5 5 7135 1 . CYS 6 6 7135 1 . GLU 7 7 7135 1 . LEU 8 8 7135 1 . ALA 9 9 7135 1 . ALA 10 10 7135 1 . ALA 11 11 7135 1 . MET 12 12 7135 1 . LYS 13 13 7135 1 . ARG 14 14 7135 1 . HIS 15 15 7135 1 . GLY 16 16 7135 1 . LEU 17 17 7135 1 . ASP 18 18 7135 1 . ASN 19 19 7135 1 . TYR 20 20 7135 1 . ARG 21 21 7135 1 . GLY 22 22 7135 1 . TYR 23 23 7135 1 . SER 24 24 7135 1 . LEU 25 25 7135 1 . GLY 26 26 7135 1 . ASN 27 27 7135 1 . TRP 28 28 7135 1 . VAL 29 29 7135 1 . CYS 30 30 7135 1 . ALA 31 31 7135 1 . ALA 32 32 7135 1 . LYS 33 33 7135 1 . PHE 34 34 7135 1 . GLU 35 35 7135 1 . SER 36 36 7135 1 . ASN 37 37 7135 1 . PHE 38 38 7135 1 . ASN 39 39 7135 1 . THR 40 40 7135 1 . GLU 41 41 7135 1 . ALA 42 42 7135 1 . THR 43 43 7135 1 . ASN 44 44 7135 1 . ARG 45 45 7135 1 . ASN 46 46 7135 1 . THR 47 47 7135 1 . ASP 48 48 7135 1 . GLY 49 49 7135 1 . SER 50 50 7135 1 . THR 51 51 7135 1 . ASP 52 52 7135 1 . TYR 53 53 7135 1 . GLY 54 54 7135 1 . ILE 55 55 7135 1 . LEU 56 56 7135 1 . GLN 57 57 7135 1 . ILE 58 58 7135 1 . ASN 59 59 7135 1 . SER 60 60 7135 1 . ARG 61 61 7135 1 . TRP 62 62 7135 1 . TRP 63 63 7135 1 . ALA 64 64 7135 1 . ASN 65 65 7135 1 . ASP 66 66 7135 1 . GLY 67 67 7135 1 . ARG 68 68 7135 1 . THR 69 69 7135 1 . PRO 70 70 7135 1 . GLY 71 71 7135 1 . SER 72 72 7135 1 . ARG 73 73 7135 1 . ASN 74 74 7135 1 . LEU 75 75 7135 1 . ALA 76 76 7135 1 . ASN 77 77 7135 1 . ILE 78 78 7135 1 . PRO 79 79 7135 1 . ALA 80 80 7135 1 . SER 81 81 7135 1 . ALA 82 82 7135 1 . LEU 83 83 7135 1 . LEU 84 84 7135 1 . SER 85 85 7135 1 . SER 86 86 7135 1 . ASP 87 87 7135 1 . ILE 88 88 7135 1 . THR 89 89 7135 1 . ALA 90 90 7135 1 . SER 91 91 7135 1 . VAL 92 92 7135 1 . ASN 93 93 7135 1 . ALA 94 94 7135 1 . ALA 95 95 7135 1 . LYS 96 96 7135 1 . LYS 97 97 7135 1 . ILE 98 98 7135 1 . VAL 99 99 7135 1 . SER 100 100 7135 1 . ASP 101 101 7135 1 . GLY 102 102 7135 1 . ASN 103 103 7135 1 . GLY 104 104 7135 1 . MET 105 105 7135 1 . ASN 106 106 7135 1 . ALA 107 107 7135 1 . TRP 108 108 7135 1 . VAL 109 109 7135 1 . ALA 110 110 7135 1 . TRP 111 111 7135 1 . ARG 112 112 7135 1 . ASN 113 113 7135 1 . ARG 114 114 7135 1 . CYS 115 115 7135 1 . LYS 116 116 7135 1 . GLY 117 117 7135 1 . THR 118 118 7135 1 . ASP 119 119 7135 1 . VAL 120 120 7135 1 . GLU 121 121 7135 1 . ALA 122 122 7135 1 . TRP 123 123 7135 1 . ILE 124 124 7135 1 . ARG 125 125 7135 1 . GLY 126 126 7135 1 . CYS 127 127 7135 1 . ARG 128 128 7135 1 . LEU 129 129 7135 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 7135 _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 $2SS(alpha) . 9031 . no . Hen . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . egg-white . . 7135 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 7135 _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 $2SS(alpha) . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7135 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7135 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 2SS(alpha) . . . 1 $2SS(alpha) . . 1 . . mM . . . . 7135 1 2 urea . . . . . . . 8 . . M . . . . 7135 1 3 D2O . . . . . . . 10 . . % . . . . 7135 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7135 _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 2 0 pH 7135 1 temperature 293 0 K 7135 1 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 7135 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 7135 _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 unknown unknown . 0 . . . 7135 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 7135 _Experiment_list.ID 1 _Experiment_list.Details 'experiment information not available' 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 unknown no 1 $NMR_spec_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7135 1 stop_ save_ save_NMR_spec_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt _NMR_spec_expt.Entry_ID 7135 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name unknown _NMR_spec_expt.Type unknown _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'experiment information not available' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7135 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 7135 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7135 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7135 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 unknown 1 $sample_1 isotropic 7135 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 PHE HA H 1 4.57 . . . . . . A 3 PHE HA . 7135 1 2 . 1 1 4 4 GLY H H 1 8.36 . . . . . . A 4 GLY H . 7135 1 3 . 1 1 4 4 GLY HA2 H 1 3.92 . . . . . . A 4 GLY HA2 . 7135 1 4 . 1 1 4 4 GLY N N 15 110.75 . . . . . . A 4 GLY N . 7135 1 5 . 1 1 5 5 ARG H H 1 8.28 . . . . . . A 5 ARG H . 7135 1 6 . 1 1 5 5 ARG HA H 1 4.29 . . . . . . A 5 ARG HA . 7135 1 7 . 1 1 5 5 ARG N N 15 120.98 . . . . . . A 5 ARG N . 7135 1 8 . 1 1 6 6 CYS H H 1 8.60 . . . . . . A 6 CYS H . 7135 1 9 . 1 1 6 6 CYS HA H 1 4.60 . . . . . . A 6 CYS HA . 7135 1 10 . 1 1 6 6 CYS N N 15 120.13 . . . . . . A 6 CYS N . 7135 1 11 . 1 1 8 8 LEU H H 1 8.27 . . . . . . A 8 LEU H . 7135 1 12 . 1 1 8 8 LEU HA H 1 4.32 . . . . . . A 8 LEU HA . 7135 1 13 . 1 1 8 8 LEU N N 15 124.25 . . . . . . A 8 LEU N . 7135 1 14 . 1 1 9 9 ALA H H 1 8.27 . . . . . . A 9 ALA H . 7135 1 15 . 1 1 9 9 ALA HA H 1 4.22 . . . . . . A 9 ALA HA . 7135 1 16 . 1 1 9 9 ALA N N 15 125.25 . . . . . . A 9 ALA N . 7135 1 17 . 1 1 10 10 ALA H H 1 8.20 . . . . . . A 10 ALA H . 7135 1 18 . 1 1 10 10 ALA HA H 1 4.24 . . . . . . A 10 ALA HA . 7135 1 19 . 1 1 10 10 ALA N N 15 124.00 . . . . . . A 10 ALA N . 7135 1 20 . 1 1 11 11 ALA H H 1 8.12 . . . . . . A 11 ALA H . 7135 1 21 . 1 1 11 11 ALA HA H 1 4.17 . . . . . . A 11 ALA HA . 7135 1 22 . 1 1 11 11 ALA N N 15 122.81 . . . . . . A 11 ALA N . 7135 1 23 . 1 1 12 12 MET H H 1 8.17 . . . . . . A 12 MET H . 7135 1 24 . 1 1 12 12 MET HA H 1 4.21 . . . . . . A 12 MET HA . 7135 1 25 . 1 1 12 12 MET N N 15 119.67 . . . . . . A 12 MET N . 7135 1 26 . 1 1 13 13 LYS H H 1 8.31 . . . . . . A 13 LYS H . 7135 1 27 . 1 1 13 13 LYS HA H 1 4.30 . . . . . . A 13 LYS HA . 7135 1 28 . 1 1 13 13 LYS N N 15 123.03 . . . . . . A 13 LYS N . 7135 1 29 . 1 1 14 14 ARG H H 1 8.30 . . . . . . A 14 ARG H . 7135 1 30 . 1 1 14 14 ARG HA H 1 4.21 . . . . . . A 14 ARG HA . 7135 1 31 . 1 1 14 14 ARG N N 15 122.54 . . . . . . A 14 ARG N . 7135 1 32 . 1 1 15 15 HIS H H 1 8.61 . . . . . . A 15 HIS H . 7135 1 33 . 1 1 15 15 HIS HA H 1 4.66 . . . . . . A 15 HIS HA . 7135 1 34 . 1 1 15 15 HIS N N 15 119.98 . . . . . . A 15 HIS N . 7135 1 35 . 1 1 16 16 GLY H H 1 8.42 . . . . . . A 16 GLY H . 7135 1 36 . 1 1 16 16 GLY HA2 H 1 3.92 . . . . . . A 16 GLY HA2 . 7135 1 37 . 1 1 16 16 GLY N N 15 110.71 . . . . . . A 16 GLY N . 7135 1 38 . 1 1 17 17 LEU H H 1 8.22 . . . . . . A 17 LEU H . 7135 1 39 . 1 1 17 17 LEU HA H 1 4.30 . . . . . . A 17 LEU HA . 7135 1 40 . 1 1 17 17 LEU N N 15 122.01 . . . . . . A 17 LEU N . 7135 1 41 . 1 1 18 18 ASP H H 1 8.55 . . . . . . A 18 ASP H . 7135 1 42 . 1 1 18 18 ASP HA H 1 4.62 . . . . . . A 18 ASP HA . 7135 1 43 . 1 1 18 18 ASP N N 15 119.85 . . . . . . A 18 ASP N . 7135 1 44 . 1 1 19 19 ASN H H 1 8.37 . . . . . . A 19 ASN H . 7135 1 45 . 1 1 19 19 ASN HA H 1 4.62 . . . . . . A 19 ASN HA . 7135 1 46 . 1 1 19 19 ASN N N 15 119.83 . . . . . . A 19 ASN N . 7135 1 47 . 1 1 20 20 TYR H H 1 8.05 . . . . . . A 20 TYR H . 7135 1 48 . 1 1 20 20 TYR HA H 1 4.46 . . . . . . A 20 TYR HA . 7135 1 49 . 1 1 20 20 TYR N N 15 121.19 . . . . . . A 20 TYR N . 7135 1 50 . 1 1 21 21 ARG H H 1 8.27 . . . . . . A 21 ARG H . 7135 1 51 . 1 1 21 21 ARG HA H 1 4.17 . . . . . . A 21 ARG HA . 7135 1 52 . 1 1 21 21 ARG N N 15 123.91 . . . . . . A 21 ARG N . 7135 1 53 . 1 1 22 22 GLY H H 1 7.68 . . . . . . A 22 GLY H . 7135 1 54 . 1 1 22 22 GLY HA2 H 1 3.75 . . . . . . A 22 GLY HA2 . 7135 1 55 . 1 1 22 22 GLY N N 15 109.28 . . . . . . A 22 GLY N . 7135 1 56 . 1 1 23 23 TYR H H 1 7.98 . . . . . . A 23 TYR H . 7135 1 57 . 1 1 23 23 TYR HA H 1 4.53 . . . . . . A 23 TYR HA . 7135 1 58 . 1 1 23 23 TYR N N 15 120.18 . . . . . . A 23 TYR N . 7135 1 59 . 1 1 24 24 SER H H 1 8.33 . . . . . . A 24 SER H . 7135 1 60 . 1 1 24 24 SER HA H 1 4.51 . . . . . . A 24 SER HA . 7135 1 61 . 1 1 24 24 SER N N 15 118.03 . . . . . . A 24 SER N . 7135 1 62 . 1 1 25 25 LEU H H 1 8.22 . . . . . . A 25 LEU H . 7135 1 63 . 1 1 25 25 LEU HA H 1 4.27 . . . . . . A 25 LEU HA . 7135 1 64 . 1 1 25 25 LEU N N 15 124.68 . . . . . . A 25 LEU N . 7135 1 65 . 1 1 26 26 GLY H H 1 8.19 . . . . . . A 26 GLY H . 7135 1 66 . 1 1 26 26 GLY HA2 H 1 3.73 . . . . . . A 26 GLY HA2 . 7135 1 67 . 1 1 26 26 GLY N N 15 108.97 . . . . . . A 26 GLY N . 7135 1 68 . 1 1 27 27 ASN H H 1 8.17 . . . . . . A 27 ASN H . 7135 1 69 . 1 1 27 27 ASN HA H 1 4.60 . . . . . . A 27 ASN HA . 7135 1 70 . 1 1 27 27 ASN N N 15 118.98 . . . . . . A 27 ASN N . 7135 1 71 . 1 1 28 28 TRP H H 1 8.02 . . . . . . A 28 TRP H . 7135 1 72 . 1 1 28 28 TRP HA H 1 4.55 . . . . . . A 28 TRP HA . 7135 1 73 . 1 1 28 28 TRP N N 15 121.93 . . . . . . A 28 TRP N . 7135 1 74 . 1 1 29 29 VAL H H 1 7.98 . . . . . . A 29 VAL H . 7135 1 75 . 1 1 29 29 VAL N N 15 121.13 . . . . . . A 29 VAL N . 7135 1 76 . 1 1 30 30 CYS H H 1 8.29 . . . . . . A 30 CYS H . 7135 1 77 . 1 1 30 30 CYS N N 15 123.74 . . . . . . A 30 CYS N . 7135 1 78 . 1 1 31 31 ALA H H 1 8.15 . . . . . . A 31 ALA H . 7135 1 79 . 1 1 31 31 ALA HA H 1 4.25 . . . . . . A 31 ALA HA . 7135 1 80 . 1 1 31 31 ALA N N 15 126.64 . . . . . . A 31 ALA N . 7135 1 81 . 1 1 32 32 ALA H H 1 8.13 . . . . . . A 32 ALA H . 7135 1 82 . 1 1 32 32 ALA HA H 1 4.19 . . . . . . A 32 ALA HA . 7135 1 83 . 1 1 32 32 ALA N N 15 123.99 . . . . . . A 32 ALA N . 7135 1 84 . 1 1 33 33 LYS H H 1 8.19 . . . . . . A 33 LYS H . 7135 1 85 . 1 1 33 33 LYS HA H 1 4.58 . . . . . . A 33 LYS HA . 7135 1 86 . 1 1 33 33 LYS N N 15 120.69 . . . . . . A 33 LYS N . 7135 1 87 . 1 1 34 34 PHE H H 1 8.21 . . . . . . A 34 PHE H . 7135 1 88 . 1 1 34 34 PHE HA H 1 4.53 . . . . . . A 34 PHE HA . 7135 1 89 . 1 1 34 34 PHE N N 15 121.73 . . . . . . A 34 PHE N . 7135 1 90 . 1 1 35 35 GLU H H 1 8.22 . . . . . . A 35 GLU H . 7135 1 91 . 1 1 35 35 GLU HA H 1 4.30 . . . . . . A 35 GLU HA . 7135 1 92 . 1 1 35 35 GLU N N 15 122.78 . . . . . . A 35 GLU N . 7135 1 93 . 1 1 36 36 SER H H 1 8.29 . . . . . . A 36 SER H . 7135 1 94 . 1 1 36 36 SER HA H 1 4.33 . . . . . . A 36 SER HA . 7135 1 95 . 1 1 36 36 SER N N 15 117.48 . . . . . . A 36 SER N . 7135 1 96 . 1 1 37 37 ASN H H 1 8.43 . . . . . . A 37 ASN H . 7135 1 97 . 1 1 37 37 ASN HA H 1 4.65 . . . . . . A 37 ASN HA . 7135 1 98 . 1 1 37 37 ASN N N 15 120.99 . . . . . . A 37 ASN N . 7135 1 99 . 1 1 38 38 PHE H H 1 8.19 . . . . . . A 38 PHE H . 7135 1 100 . 1 1 38 38 PHE HA H 1 4.35 . . . . . . A 38 PHE HA . 7135 1 101 . 1 1 38 38 PHE N N 15 120.94 . . . . . . A 38 PHE N . 7135 1 102 . 1 1 39 39 ASN H H 1 8.39 . . . . . . A 39 ASN H . 7135 1 103 . 1 1 39 39 ASN HA H 1 4.68 . . . . . . A 39 ASN HA . 7135 1 104 . 1 1 39 39 ASN N N 15 120.90 . . . . . . A 39 ASN N . 7135 1 105 . 1 1 40 40 THR H H 1 8.12 . . . . . . A 40 THR H . 7135 1 106 . 1 1 40 40 THR HA H 1 4.24 . . . . . . A 40 THR HA . 7135 1 107 . 1 1 40 40 THR N N 15 114.80 . . . . . . A 40 THR N . 7135 1 108 . 1 1 41 41 GLU H H 1 8.36 . . . . . . A 41 GLU H . 7135 1 109 . 1 1 41 41 GLU HA H 1 4.23 . . . . . . A 41 GLU HA . 7135 1 110 . 1 1 41 41 GLU N N 15 122.39 . . . . . . A 41 GLU N . 7135 1 111 . 1 1 42 42 ALA H H 1 8.27 . . . . . . A 42 ALA H . 7135 1 112 . 1 1 42 42 ALA HA H 1 4.24 . . . . . . A 42 ALA HA . 7135 1 113 . 1 1 42 42 ALA N N 15 125.47 . . . . . . A 42 ALA N . 7135 1 114 . 1 1 43 43 THR H H 1 8.09 . . . . . . A 43 THR H . 7135 1 115 . 1 1 43 43 THR HA H 1 4.26 . . . . . . A 43 THR HA . 7135 1 116 . 1 1 43 43 THR N N 15 113.23 . . . . . . A 43 THR N . 7135 1 117 . 1 1 44 44 ASN H H 1 8.39 . . . . . . A 44 ASN H . 7135 1 118 . 1 1 44 44 ASN HA H 1 4.74 . . . . . . A 44 ASN HA . 7135 1 119 . 1 1 44 44 ASN N N 15 121.42 . . . . . . A 44 ASN N . 7135 1 120 . 1 1 45 45 ARG H H 1 8.35 . . . . . . A 45 ARG H . 7135 1 121 . 1 1 45 45 ARG HA H 1 4.23 . . . . . . A 45 ARG HA . 7135 1 122 . 1 1 45 45 ARG N N 15 121.98 . . . . . . A 45 ARG N . 7135 1 123 . 1 1 46 46 ASN H H 1 8.49 . . . . . . A 46 ASN H . 7135 1 124 . 1 1 46 46 ASN HA H 1 4.71 . . . . . . A 46 ASN HA . 7135 1 125 . 1 1 46 46 ASN N N 15 120.27 . . . . . . A 46 ASN N . 7135 1 126 . 1 1 47 47 THR H H 1 8.15 . . . . . . A 47 THR H . 7135 1 127 . 1 1 47 47 THR HA H 1 4.29 . . . . . . A 47 THR HA . 7135 1 128 . 1 1 47 47 THR N N 15 114.32 . . . . . . A 47 THR N . 7135 1 129 . 1 1 48 48 ASP H H 1 8.48 . . . . . . A 48 ASP H . 7135 1 130 . 1 1 48 48 ASP HA H 1 4.73 . . . . . . A 48 ASP HA . 7135 1 131 . 1 1 48 48 ASP N N 15 121.14 . . . . . . A 48 ASP N . 7135 1 132 . 1 1 49 49 GLY H H 1 8.32 . . . . . . A 49 GLY H . 7135 1 133 . 1 1 49 49 GLY HA2 H 1 3.93 . . . . . . A 49 GLY HA2 . 7135 1 134 . 1 1 49 49 GLY N N 15 109.70 . . . . . . A 49 GLY N . 7135 1 135 . 1 1 50 50 SER H H 1 8.17 . . . . . . A 50 SER H . 7135 1 136 . 1 1 50 50 SER HA H 1 4.44 . . . . . . A 50 SER HA . 7135 1 137 . 1 1 50 50 SER N N 15 115.83 . . . . . . A 50 SER N . 7135 1 138 . 1 1 51 51 THR H H 1 8.23 . . . . . . A 51 THR H . 7135 1 139 . 1 1 51 51 THR HA H 1 4.21 . . . . . . A 51 THR HA . 7135 1 140 . 1 1 51 51 THR N N 15 116.06 . . . . . . A 51 THR N . 7135 1 141 . 1 1 52 52 ASP H H 1 8.37 . . . . . . A 52 ASP H . 7135 1 142 . 1 1 52 52 ASP HA H 1 4.66 . . . . . . A 52 ASP HA . 7135 1 143 . 1 1 52 52 ASP N N 15 121.54 . . . . . . A 52 ASP N . 7135 1 144 . 1 1 53 53 TYR H H 1 8.14 . . . . . . A 53 TYR H . 7135 1 145 . 1 1 53 53 TYR HA H 1 4.43 . . . . . . A 53 TYR HA . 7135 1 146 . 1 1 53 53 TYR N N 15 121.41 . . . . . . A 53 TYR N . 7135 1 147 . 1 1 54 54 GLY H H 1 8.22 . . . . . . A 54 GLY H . 7135 1 148 . 1 1 54 54 GLY HA2 H 1 3.83 . . . . . . A 54 GLY HA2 . 7135 1 149 . 1 1 54 54 GLY N N 15 110.20 . . . . . . A 54 GLY N . 7135 1 150 . 1 1 55 55 ILE H H 1 7.88 . . . . . . A 55 ILE H . 7135 1 151 . 1 1 55 55 ILE HA H 1 4.10 . . . . . . A 55 ILE HA . 7135 1 152 . 1 1 55 55 ILE N N 15 120.16 . . . . . . A 55 ILE N . 7135 1 153 . 1 1 56 56 LEU H H 1 8.23 . . . . . . A 56 LEU H . 7135 1 154 . 1 1 56 56 LEU HA H 1 4.28 . . . . . . A 56 LEU HA . 7135 1 155 . 1 1 56 56 LEU N N 15 126.35 . . . . . . A 56 LEU N . 7135 1 156 . 1 1 57 57 GLN H H 1 8.41 . . . . . . A 57 GLN H . 7135 1 157 . 1 1 57 57 GLN HA H 1 4.28 . . . . . . A 57 GLN HA . 7135 1 158 . 1 1 57 57 GLN N N 15 122.78 . . . . . . A 57 GLN N . 7135 1 159 . 1 1 58 58 ILE H H 1 8.25 . . . . . . A 58 ILE H . 7135 1 160 . 1 1 58 58 ILE HA H 1 4.06 . . . . . . A 58 ILE HA . 7135 1 161 . 1 1 58 58 ILE N N 15 122.79 . . . . . . A 58 ILE N . 7135 1 162 . 1 1 59 59 ASN H H 1 8.44 . . . . . . A 59 ASN H . 7135 1 163 . 1 1 59 59 ASN HA H 1 4.70 . . . . . . A 59 ASN HA . 7135 1 164 . 1 1 59 59 ASN N N 15 123.24 . . . . . . A 59 ASN N . 7135 1 165 . 1 1 60 60 SER H H 1 8.25 . . . . . . A 60 SER H . 7135 1 166 . 1 1 60 60 SER HA H 1 4.22 . . . . . . A 60 SER HA . 7135 1 167 . 1 1 60 60 SER N N 15 117.08 . . . . . . A 60 SER N . 7135 1 168 . 1 1 61 61 ARG H H 1 8.44 . . . . . . A 61 ARG H . 7135 1 169 . 1 1 61 61 ARG HA H 1 4.00 . . . . . . A 61 ARG HA . 7135 1 170 . 1 1 61 61 ARG N N 15 122.81 . . . . . . A 61 ARG N . 7135 1 171 . 1 1 62 62 TRP H H 1 7.86 . . . . . . A 62 TRP H . 7135 1 172 . 1 1 62 62 TRP HA H 1 4.47 . . . . . . A 62 TRP HA . 7135 1 173 . 1 1 62 62 TRP N N 15 121.51 . . . . . . A 62 TRP N . 7135 1 174 . 1 1 63 63 TRP H H 1 7.48 . . . . . . A 63 TRP H . 7135 1 175 . 1 1 63 63 TRP HA H 1 4.43 . . . . . . A 63 TRP HA . 7135 1 176 . 1 1 63 63 TRP N N 15 122.01 . . . . . . A 63 TRP N . 7135 1 177 . 1 1 64 64 ALA H H 1 7.77 . . . . . . A 64 ALA H . 7135 1 178 . 1 1 64 64 ALA HA H 1 4.04 . . . . . . A 64 ALA HA . 7135 1 179 . 1 1 64 64 ALA N N 15 125.10 . . . . . . A 64 ALA N . 7135 1 180 . 1 1 65 65 ASN H H 1 7.99 . . . . . . A 65 ASN H . 7135 1 181 . 1 1 65 65 ASN HA H 1 4.54 . . . . . . A 65 ASN HA . 7135 1 182 . 1 1 65 65 ASN N N 15 117.92 . . . . . . A 65 ASN N . 7135 1 183 . 1 1 66 66 ASP HA H 1 4.62 . . . . . . A 66 ASP HA . 7135 1 184 . 1 1 67 67 GLY H H 1 8.29 . . . . . . A 67 GLY H . 7135 1 185 . 1 1 67 67 GLY HA2 H 1 3.82 . . . . . . A 67 GLY HA2 . 7135 1 186 . 1 1 67 67 GLY N N 15 108.94 . . . . . . A 67 GLY N . 7135 1 187 . 1 1 71 71 GLY H H 1 8.37 . . . . . . A 71 GLY H . 7135 1 188 . 1 1 71 71 GLY HA2 H 1 3.89 . . . . . . A 71 GLY HA2 . 7135 1 189 . 1 1 71 71 GLY N N 15 109.63 . . . . . . A 71 GLY N . 7135 1 190 . 1 1 72 72 SER H H 1 8.12 . . . . . . A 72 SER H . 7135 1 191 . 1 1 72 72 SER HA H 1 4.38 . . . . . . A 72 SER HA . 7135 1 192 . 1 1 72 72 SER N N 15 115.85 . . . . . . A 72 SER N . 7135 1 193 . 1 1 73 73 ARG H H 1 8.44 . . . . . . A 73 ARG H . 7135 1 194 . 1 1 73 73 ARG HA H 1 4.33 . . . . . . A 73 ARG HA . 7135 1 195 . 1 1 73 73 ARG N N 15 123.18 . . . . . . A 73 ARG N . 7135 1 196 . 1 1 77 77 ASN HA H 1 4.60 . . . . . . A 77 ASN HA . 7135 1 197 . 1 1 78 78 ILE H H 1 7.98 . . . . . . A 78 ILE H . 7135 1 198 . 1 1 78 78 ILE HA H 1 4.36 . . . . . . A 78 ILE HA . 7135 1 199 . 1 1 78 78 ILE N N 15 122.58 . . . . . . A 78 ILE N . 7135 1 200 . 1 1 80 80 ALA H H 1 8.29 . . . . . . A 80 ALA H . 7135 1 201 . 1 1 80 80 ALA HA H 1 4.34 . . . . . . A 80 ALA HA . 7135 1 202 . 1 1 80 80 ALA N N 15 116.79 . . . . . . A 80 ALA N . 7135 1 203 . 1 1 81 81 SER H H 1 8.20 . . . . . . A 81 SER H . 7135 1 204 . 1 1 81 81 SER HA H 1 4.18 . . . . . . A 81 SER HA . 7135 1 205 . 1 1 81 81 SER N N 15 114.10 . . . . . . A 81 SER N . 7135 1 206 . 1 1 84 84 LEU H H 1 8.12 . . . . . . A 84 LEU H . 7135 1 207 . 1 1 84 84 LEU HA H 1 4.40 . . . . . . A 84 LEU HA . 7135 1 208 . 1 1 84 84 LEU N N 15 121.88 . . . . . . A 84 LEU N . 7135 1 209 . 1 1 85 85 SER H H 1 8.18 . . . . . . A 85 SER H . 7135 1 210 . 1 1 85 85 SER HA H 1 4.34 . . . . . . A 85 SER HA . 7135 1 211 . 1 1 85 85 SER N N 15 115.88 . . . . . . A 85 SER N . 7135 1 212 . 1 1 88 88 ILE H H 1 7.98 . . . . . . A 88 ILE H . 7135 1 213 . 1 1 88 88 ILE HA H 1 4.26 . . . . . . A 88 ILE HA . 7135 1 214 . 1 1 88 88 ILE N N 15 121.13 . . . . . . A 88 ILE N . 7135 1 215 . 1 1 89 89 THR H H 1 8.27 . . . . . . A 89 THR H . 7135 1 216 . 1 1 89 89 THR HA H 1 4.30 . . . . . . A 89 THR HA . 7135 1 217 . 1 1 89 89 THR N N 15 115.87 . . . . . . A 89 THR N . 7135 1 218 . 1 1 90 90 ALA H H 1 8.11 . . . . . . A 90 ALA H . 7135 1 219 . 1 1 90 90 ALA HA H 1 4.30 . . . . . . A 90 ALA HA . 7135 1 220 . 1 1 90 90 ALA N N 15 126.07 . . . . . . A 90 ALA N . 7135 1 221 . 1 1 91 91 SER H H 1 8.14 . . . . . . A 91 SER H . 7135 1 222 . 1 1 91 91 SER HA H 1 4.30 . . . . . . A 91 SER HA . 7135 1 223 . 1 1 91 91 SER N N 15 118.13 . . . . . . A 91 SER N . 7135 1 224 . 1 1 92 92 VAL H H 1 8.01 . . . . . . A 92 VAL H . 7135 1 225 . 1 1 92 92 VAL HA H 1 4.14 . . . . . . A 92 VAL HA . 7135 1 226 . 1 1 92 92 VAL N N 15 121.48 . . . . . . A 92 VAL N . 7135 1 227 . 1 1 93 93 ASN H H 1 8.34 . . . . . . A 93 ASN H . 7135 1 228 . 1 1 93 93 ASN HA H 1 4.68 . . . . . . A 93 ASN HA . 7135 1 229 . 1 1 93 93 ASN N N 15 121.24 . . . . . . A 93 ASN N . 7135 1 230 . 1 1 97 97 LYS H H 1 8.13 . . . . . . A 97 LYS H . 7135 1 231 . 1 1 97 97 LYS HA H 1 4.21 . . . . . . A 97 LYS HA . 7135 1 232 . 1 1 97 97 LYS N N 15 121.20 . . . . . . A 97 LYS N . 7135 1 233 . 1 1 98 98 ILE H H 1 8.35 . . . . . . A 98 ILE H . 7135 1 234 . 1 1 98 98 ILE HA H 1 4.23 . . . . . . A 98 ILE HA . 7135 1 235 . 1 1 98 98 ILE N N 15 124.29 . . . . . . A 98 ILE N . 7135 1 236 . 1 1 99 99 VAL H H 1 8.29 . . . . . . A 99 VAL H . 7135 1 237 . 1 1 99 99 VAL HA H 1 4.12 . . . . . . A 99 VAL HA . 7135 1 238 . 1 1 99 99 VAL N N 15 125.68 . . . . . . A 99 VAL N . 7135 1 239 . 1 1 100 100 SER H H 1 8.42 . . . . . . A 100 SER H . 7135 1 240 . 1 1 100 100 SER HA H 1 4.45 . . . . . . A 100 SER HA . 7135 1 241 . 1 1 100 100 SER N N 15 120.20 . . . . . . A 100 SER N . 7135 1 242 . 1 1 101 101 ASP H H 1 8.52 . . . . . . A 101 ASP H . 7135 1 243 . 1 1 101 101 ASP HA H 1 4.69 . . . . . . A 101 ASP HA . 7135 1 244 . 1 1 101 101 ASP N N 15 121.91 . . . . . . A 101 ASP N . 7135 1 245 . 1 1 102 102 GLY H H 1 8.34 . . . . . . A 102 GLY H . 7135 1 246 . 1 1 102 102 GLY HA2 H 1 3.88 . . . . . . A 102 GLY HA2 . 7135 1 247 . 1 1 102 102 GLY N N 15 109.57 . . . . . . A 102 GLY N . 7135 1 248 . 1 1 103 103 ASN H H 1 8.30 . . . . . . A 103 ASN H . 7135 1 249 . 1 1 103 103 ASN HA H 1 4.68 . . . . . . A 103 ASN HA . 7135 1 250 . 1 1 103 103 ASN N N 15 118.94 . . . . . . A 103 ASN N . 7135 1 251 . 1 1 104 104 GLY H H 1 8.38 . . . . . . A 104 GLY H . 7135 1 252 . 1 1 104 104 GLY HA2 H 1 3.90 . . . . . . A 104 GLY HA2 . 7135 1 253 . 1 1 104 104 GLY N N 15 109.56 . . . . . . A 104 GLY N . 7135 1 254 . 1 1 105 105 MET H H 1 8.21 . . . . . . A 105 MET H . 7135 1 255 . 1 1 105 105 MET HA H 1 4.35 . . . . . . A 105 MET HA . 7135 1 256 . 1 1 105 105 MET N N 15 120.10 . . . . . . A 105 MET N . 7135 1 257 . 1 1 106 106 ASN H H 1 8.46 . . . . . . A 106 ASN H . 7135 1 258 . 1 1 106 106 ASN HA H 1 4.57 . . . . . . A 106 ASN HA . 7135 1 259 . 1 1 106 106 ASN N N 15 120.08 . . . . . . A 106 ASN N . 7135 1 260 . 1 1 107 107 ALA H H 1 8.17 . . . . . . A 107 ALA H . 7135 1 261 . 1 1 107 107 ALA HA H 1 4.14 . . . . . . A 107 ALA HA . 7135 1 262 . 1 1 107 107 ALA N N 15 124.48 . . . . . . A 107 ALA N . 7135 1 263 . 1 1 108 108 TRP H H 1 8.09 . . . . . . A 108 TRP H . 7135 1 264 . 1 1 108 108 TRP HA H 1 4.53 . . . . . . A 108 TRP HA . 7135 1 265 . 1 1 108 108 TRP N N 15 120.53 . . . . . . A 108 TRP N . 7135 1 266 . 1 1 109 109 VAL H H 1 7.77 . . . . . . A 109 VAL H . 7135 1 267 . 1 1 109 109 VAL HA H 1 3.80 . . . . . . A 109 VAL HA . 7135 1 268 . 1 1 109 109 VAL N N 15 122.12 . . . . . . A 109 VAL N . 7135 1 269 . 1 1 110 110 ALA H H 1 8.01 . . . . . . A 110 ALA H . 7135 1 270 . 1 1 110 110 ALA HA H 1 4.06 . . . . . . A 110 ALA HA . 7135 1 271 . 1 1 110 110 ALA N N 15 126.42 . . . . . . A 110 ALA N . 7135 1 272 . 1 1 111 111 TRP H H 1 7.96 . . . . . . A 111 TRP H . 7135 1 273 . 1 1 111 111 TRP HA H 1 4.46 . . . . . . A 111 TRP HA . 7135 1 274 . 1 1 111 111 TRP N N 15 120.35 . . . . . . A 111 TRP N . 7135 1 275 . 1 1 112 112 ARG H H 1 7.94 . . . . . . A 112 ARG H . 7135 1 276 . 1 1 112 112 ARG HA H 1 4.00 . . . . . . A 112 ARG HA . 7135 1 277 . 1 1 112 112 ARG N N 15 121.88 . . . . . . A 112 ARG N . 7135 1 278 . 1 1 113 113 ASN H H 1 8.06 . . . . . . A 113 ASN H . 7135 1 279 . 1 1 113 113 ASN HA H 1 4.49 . . . . . . A 113 ASN HA . 7135 1 280 . 1 1 113 113 ASN N N 15 119.10 . . . . . . A 113 ASN N . 7135 1 281 . 1 1 114 114 ARG H H 1 8.36 . . . . . . A 114 ARG H . 7135 1 282 . 1 1 114 114 ARG HA H 1 4.05 . . . . . . A 114 ARG HA . 7135 1 283 . 1 1 114 114 ARG N N 15 122.02 . . . . . . A 114 ARG N . 7135 1 284 . 1 1 115 115 CYS H H 1 8.34 . . . . . . A 115 CYS H . 7135 1 285 . 1 1 115 115 CYS HA H 1 4.61 . . . . . . A 115 CYS HA . 7135 1 286 . 1 1 115 115 CYS N N 15 119.32 . . . . . . A 115 CYS N . 7135 1 287 . 1 1 117 117 GLY H H 1 8.32 . . . . . . A 117 GLY H . 7135 1 288 . 1 1 117 117 GLY HA2 H 1 3.92 . . . . . . A 117 GLY HA2 . 7135 1 289 . 1 1 117 117 GLY N N 15 110.76 . . . . . . A 117 GLY N . 7135 1 290 . 1 1 118 118 THR H H 1 8.04 . . . . . . A 118 THR H . 7135 1 291 . 1 1 118 118 THR HA H 1 4.32 . . . . . . A 118 THR HA . 7135 1 292 . 1 1 118 118 THR N N 15 113.68 . . . . . . A 118 THR N . 7135 1 293 . 1 1 119 119 ASP H H 1 8.51 . . . . . . A 119 ASP H . 7135 1 294 . 1 1 119 119 ASP HA H 1 4.75 . . . . . . A 119 ASP HA . 7135 1 295 . 1 1 119 119 ASP N N 15 121.93 . . . . . . A 119 ASP N . 7135 1 296 . 1 1 120 120 VAL H H 1 8.07 . . . . . . A 120 VAL H . 7135 1 297 . 1 1 120 120 VAL HA H 1 3.99 . . . . . . A 120 VAL HA . 7135 1 298 . 1 1 120 120 VAL N N 15 121.13 . . . . . . A 120 VAL N . 7135 1 299 . 1 1 121 121 GLU H H 1 8.34 . . . . . . A 121 GLU H . 7135 1 300 . 1 1 121 121 GLU HA H 1 4.23 . . . . . . A 121 GLU HA . 7135 1 301 . 1 1 121 121 GLU N N 15 123.90 . . . . . . A 121 GLU N . 7135 1 302 . 1 1 122 122 ALA H H 1 8.15 . . . . . . A 122 ALA H . 7135 1 303 . 1 1 122 122 ALA HA H 1 4.20 . . . . . . A 122 ALA HA . 7135 1 304 . 1 1 122 122 ALA N N 15 125.04 . . . . . . A 122 ALA N . 7135 1 305 . 1 1 123 123 TRP H H 1 8.05 . . . . . . A 123 TRP H . 7135 1 306 . 1 1 123 123 TRP HA H 1 4.67 . . . . . . A 123 TRP HA . 7135 1 307 . 1 1 123 123 TRP N N 15 120.53 . . . . . . A 123 TRP N . 7135 1 308 . 1 1 124 124 ILE H H 1 8.02 . . . . . . A 124 ILE H . 7135 1 309 . 1 1 124 124 ILE HA H 1 4.06 . . . . . . A 124 ILE HA . 7135 1 310 . 1 1 124 124 ILE N N 15 123.22 . . . . . . A 124 ILE N . 7135 1 311 . 1 1 125 125 ARG H H 1 8.25 . . . . . . A 125 ARG H . 7135 1 312 . 1 1 125 125 ARG HA H 1 4.16 . . . . . . A 125 ARG HA . 7135 1 313 . 1 1 125 125 ARG N N 15 125.33 . . . . . . A 125 ARG N . 7135 1 314 . 1 1 126 126 GLY H H 1 8.29 . . . . . . A 126 GLY H . 7135 1 315 . 1 1 126 126 GLY HA2 H 1 3.98 . . . . . . A 126 GLY HA2 . 7135 1 316 . 1 1 126 126 GLY N N 15 110.05 . . . . . . A 126 GLY N . 7135 1 317 . 1 1 127 127 CYS H H 1 8.22 . . . . . . A 127 CYS H . 7135 1 318 . 1 1 127 127 CYS HA H 1 4.61 . . . . . . A 127 CYS HA . 7135 1 319 . 1 1 127 127 CYS N N 15 118.98 . . . . . . A 127 CYS N . 7135 1 320 . 1 1 128 128 ARG H H 1 8.55 . . . . . . A 128 ARG H . 7135 1 321 . 1 1 128 128 ARG HA H 1 4.28 . . . . . . A 128 ARG HA . 7135 1 322 . 1 1 128 128 ARG N N 15 124.00 . . . . . . A 128 ARG N . 7135 1 323 . 1 1 129 129 LEU H H 1 8.42 . . . . . . A 129 LEU H . 7135 1 324 . 1 1 129 129 LEU N N 15 125.41 . . . . . . A 129 LEU N . 7135 1 stop_ save_