data_18369 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18369 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for Hen Egg White Lysozyme mutant W111G. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-29 _Entry.Accession_date 2012-03-29 _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 Friederike Sziegat . . . 18369 2 Robert Silvers . . . 18369 3 Martin Haehnke . . . 18369 4 Malene Jensen . R. . 18369 5 Martin Blackledge . . . 18369 6 Julia Wirmer-Bartoschek . . . 18369 7 Harald Schwalbe . . . 18369 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18369 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 122 18369 '1H chemical shifts' 122 18369 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 . . 2013-02-11 2012-03-29 update BMRB 'update entry citation' 18369 1 . . 2012-04-18 2012-03-29 original author 'original release' 18369 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18365 WT-ALA 18369 BMRB 18366 W28G 18369 BMRB 18367 W62G 18369 BMRB 18368 W108G 18369 BMRB 18370 W123G 18369 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18369 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22468860 _Citation.Full_citation . _Citation.Title 'Disentangling the coil: modulation of conformational and dynamic properties by site-directed mutation in the non-native state of hen egg white lysozyme.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 16 _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 3361 _Citation.Page_last 3372 _Citation.Year 2012 _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 Friederike Sziegat . . . 18369 1 2 Robert Silvers . . . 18369 1 3 Martin Hahnke . . . 18369 1 4 'Malene Ringkjbing' Jensen . . . 18369 1 5 Martin Blackledge . . . 18369 1 6 Julia Wirmer-Bartoschek . . . 18369 1 7 Harald Schwalbe . . . 18369 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18369 _Assembly.ID 1 _Assembly.Name W111G _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 W111G 1 $W111G A . yes denatured no no . . . 18369 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_W111G _Entity.Sf_category entity _Entity.Sf_framecode W111G _Entity.Entry_ID 18369 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name W111G _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 ; KVFGRAELAAAMKRHGLDNY RGYSLGNWVAAAKFESNFNT QATNRNTDGSTDYGILQINS RWWANDGRTPGSRNLANIPA SALLSSDITASVNAAKKIVS DGNGMNAWVAGRNRAKGTDV QAWIRGARL ; _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 'not present' _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 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 11051 . 0SS-variant . . . . . 100.00 130 98.45 99.22 1.17e-83 . . . . 18369 1 no BMRB 11459 . 1SS[6-127] . . . . . 100.00 130 97.67 97.67 2.30e-83 . . . . 18369 1 no BMRB 11460 . 1SS[30-115] . . . . . 100.00 130 96.90 97.67 6.34e-83 . . . . 18369 1 no BMRB 11461 . 1SS[64-80] . . . . . 100.00 130 96.90 97.67 6.34e-83 . . . . 18369 1 no BMRB 11462 . 1SS[76-94] . . . . . 100.00 130 96.90 97.67 6.34e-83 . . . . 18369 1 no BMRB 15198 . all-Ala-Hen_egg_white_lysoyzme . . . . . 100.00 130 99.22 99.22 4.23e-84 . . . . 18369 1 no BMRB 18365 . WT-ALA . . . . . 100.00 129 99.22 99.22 4.82e-84 . . . . 18369 1 no BMRB 18366 . W28G . . . . . 100.00 129 98.45 98.45 3.22e-82 . . . . 18369 1 no BMRB 18367 . W62G . . . . . 100.00 129 98.45 98.45 3.22e-82 . . . . 18369 1 no BMRB 18368 . W108G . . . . . 100.00 129 98.45 98.45 3.22e-82 . . . . 18369 1 no BMRB 18370 . W123G . . . . . 100.00 129 98.45 98.45 3.22e-82 . . . . 18369 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 . LYS . 18369 1 2 . VAL . 18369 1 3 . PHE . 18369 1 4 . GLY . 18369 1 5 . ARG . 18369 1 6 . ALA . 18369 1 7 . GLU . 18369 1 8 . LEU . 18369 1 9 . ALA . 18369 1 10 . ALA . 18369 1 11 . ALA . 18369 1 12 . MET . 18369 1 13 . LYS . 18369 1 14 . ARG . 18369 1 15 . HIS . 18369 1 16 . GLY . 18369 1 17 . LEU . 18369 1 18 . ASP . 18369 1 19 . ASN . 18369 1 20 . TYR . 18369 1 21 . ARG . 18369 1 22 . GLY . 18369 1 23 . TYR . 18369 1 24 . SER . 18369 1 25 . LEU . 18369 1 26 . GLY . 18369 1 27 . ASN . 18369 1 28 . TRP . 18369 1 29 . VAL . 18369 1 30 . ALA . 18369 1 31 . ALA . 18369 1 32 . ALA . 18369 1 33 . LYS . 18369 1 34 . PHE . 18369 1 35 . GLU . 18369 1 36 . SER . 18369 1 37 . ASN . 18369 1 38 . PHE . 18369 1 39 . ASN . 18369 1 40 . THR . 18369 1 41 . GLN . 18369 1 42 . ALA . 18369 1 43 . THR . 18369 1 44 . ASN . 18369 1 45 . ARG . 18369 1 46 . ASN . 18369 1 47 . THR . 18369 1 48 . ASP . 18369 1 49 . GLY . 18369 1 50 . SER . 18369 1 51 . THR . 18369 1 52 . ASP . 18369 1 53 . TYR . 18369 1 54 . GLY . 18369 1 55 . ILE . 18369 1 56 . LEU . 18369 1 57 . GLN . 18369 1 58 . ILE . 18369 1 59 . ASN . 18369 1 60 . SER . 18369 1 61 . ARG . 18369 1 62 . TRP . 18369 1 63 . TRP . 18369 1 64 . ALA . 18369 1 65 . ASN . 18369 1 66 . ASP . 18369 1 67 . GLY . 18369 1 68 . ARG . 18369 1 69 . THR . 18369 1 70 . PRO . 18369 1 71 . GLY . 18369 1 72 . SER . 18369 1 73 . ARG . 18369 1 74 . ASN . 18369 1 75 . LEU . 18369 1 76 . ALA . 18369 1 77 . ASN . 18369 1 78 . ILE . 18369 1 79 . PRO . 18369 1 80 . ALA . 18369 1 81 . SER . 18369 1 82 . ALA . 18369 1 83 . LEU . 18369 1 84 . LEU . 18369 1 85 . SER . 18369 1 86 . SER . 18369 1 87 . ASP . 18369 1 88 . ILE . 18369 1 89 . THR . 18369 1 90 . ALA . 18369 1 91 . SER . 18369 1 92 . VAL . 18369 1 93 . ASN . 18369 1 94 . ALA . 18369 1 95 . ALA . 18369 1 96 . LYS . 18369 1 97 . LYS . 18369 1 98 . ILE . 18369 1 99 . VAL . 18369 1 100 . SER . 18369 1 101 . ASP . 18369 1 102 . GLY . 18369 1 103 . ASN . 18369 1 104 . GLY . 18369 1 105 . MET . 18369 1 106 . ASN . 18369 1 107 . ALA . 18369 1 108 . TRP . 18369 1 109 . VAL . 18369 1 110 . ALA . 18369 1 111 . GLY . 18369 1 112 . ARG . 18369 1 113 . ASN . 18369 1 114 . ARG . 18369 1 115 . ALA . 18369 1 116 . LYS . 18369 1 117 . GLY . 18369 1 118 . THR . 18369 1 119 . ASP . 18369 1 120 . VAL . 18369 1 121 . GLN . 18369 1 122 . ALA . 18369 1 123 . TRP . 18369 1 124 . ILE . 18369 1 125 . ARG . 18369 1 126 . GLY . 18369 1 127 . ALA . 18369 1 128 . ARG . 18369 1 129 . LEU . 18369 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 18369 1 . VAL 2 2 18369 1 . PHE 3 3 18369 1 . GLY 4 4 18369 1 . ARG 5 5 18369 1 . ALA 6 6 18369 1 . GLU 7 7 18369 1 . LEU 8 8 18369 1 . ALA 9 9 18369 1 . ALA 10 10 18369 1 . ALA 11 11 18369 1 . MET 12 12 18369 1 . LYS 13 13 18369 1 . ARG 14 14 18369 1 . HIS 15 15 18369 1 . GLY 16 16 18369 1 . LEU 17 17 18369 1 . ASP 18 18 18369 1 . ASN 19 19 18369 1 . TYR 20 20 18369 1 . ARG 21 21 18369 1 . GLY 22 22 18369 1 . TYR 23 23 18369 1 . SER 24 24 18369 1 . LEU 25 25 18369 1 . GLY 26 26 18369 1 . ASN 27 27 18369 1 . TRP 28 28 18369 1 . VAL 29 29 18369 1 . ALA 30 30 18369 1 . ALA 31 31 18369 1 . ALA 32 32 18369 1 . LYS 33 33 18369 1 . PHE 34 34 18369 1 . GLU 35 35 18369 1 . SER 36 36 18369 1 . ASN 37 37 18369 1 . PHE 38 38 18369 1 . ASN 39 39 18369 1 . THR 40 40 18369 1 . GLN 41 41 18369 1 . ALA 42 42 18369 1 . THR 43 43 18369 1 . ASN 44 44 18369 1 . ARG 45 45 18369 1 . ASN 46 46 18369 1 . THR 47 47 18369 1 . ASP 48 48 18369 1 . GLY 49 49 18369 1 . SER 50 50 18369 1 . THR 51 51 18369 1 . ASP 52 52 18369 1 . TYR 53 53 18369 1 . GLY 54 54 18369 1 . ILE 55 55 18369 1 . LEU 56 56 18369 1 . GLN 57 57 18369 1 . ILE 58 58 18369 1 . ASN 59 59 18369 1 . SER 60 60 18369 1 . ARG 61 61 18369 1 . TRP 62 62 18369 1 . TRP 63 63 18369 1 . ALA 64 64 18369 1 . ASN 65 65 18369 1 . ASP 66 66 18369 1 . GLY 67 67 18369 1 . ARG 68 68 18369 1 . THR 69 69 18369 1 . PRO 70 70 18369 1 . GLY 71 71 18369 1 . SER 72 72 18369 1 . ARG 73 73 18369 1 . ASN 74 74 18369 1 . LEU 75 75 18369 1 . ALA 76 76 18369 1 . ASN 77 77 18369 1 . ILE 78 78 18369 1 . PRO 79 79 18369 1 . ALA 80 80 18369 1 . SER 81 81 18369 1 . ALA 82 82 18369 1 . LEU 83 83 18369 1 . LEU 84 84 18369 1 . SER 85 85 18369 1 . SER 86 86 18369 1 . ASP 87 87 18369 1 . ILE 88 88 18369 1 . THR 89 89 18369 1 . ALA 90 90 18369 1 . SER 91 91 18369 1 . VAL 92 92 18369 1 . ASN 93 93 18369 1 . ALA 94 94 18369 1 . ALA 95 95 18369 1 . LYS 96 96 18369 1 . LYS 97 97 18369 1 . ILE 98 98 18369 1 . VAL 99 99 18369 1 . SER 100 100 18369 1 . ASP 101 101 18369 1 . GLY 102 102 18369 1 . ASN 103 103 18369 1 . GLY 104 104 18369 1 . MET 105 105 18369 1 . ASN 106 106 18369 1 . ALA 107 107 18369 1 . TRP 108 108 18369 1 . VAL 109 109 18369 1 . ALA 110 110 18369 1 . GLY 111 111 18369 1 . ARG 112 112 18369 1 . ASN 113 113 18369 1 . ARG 114 114 18369 1 . ALA 115 115 18369 1 . LYS 116 116 18369 1 . GLY 117 117 18369 1 . THR 118 118 18369 1 . ASP 119 119 18369 1 . VAL 120 120 18369 1 . GLN 121 121 18369 1 . ALA 122 122 18369 1 . TRP 123 123 18369 1 . ILE 124 124 18369 1 . ARG 125 125 18369 1 . GLY 126 126 18369 1 . ALA 127 127 18369 1 . ARG 128 128 18369 1 . LEU 129 129 18369 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 18369 _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 $W111G . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . . . . . . . . . 18369 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 18369 _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 $W111G . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET11a . . . . . . 18369 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18369 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 W111G '[U-99% 15N]' . . 1 $W111G . . 300 . . uM . . . . 18369 1 2 H2O 'natural abundance' . . . . . . 49.95 . . M . . . . 18369 1 3 D2O [U-2H] . . . . . . 5.55 . . M . . . . 18369 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18369 _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 18369 1 pressure 1 . atm 18369 1 temperature 293 . K 18369 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18369 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18369 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18369 1 processing 18369 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18369 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18369 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18369 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 18369 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18369 _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 Bruker DRX . 600 . . . 18369 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 18369 _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 . . . . . . . . . . . . . . . . 18369 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18369 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 18369 _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 0.00 internal direct 1.000000000 . . . . . . . . . 18369 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18369 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 18369 _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_1 _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' . . . 18369 1 2 '3D 1H-15N NOESY' . . . 18369 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS H H 1 8.646 0.014 . 1 . . . . 1 LYS H . 18369 1 2 . 1 1 1 1 LYS N N 15 124.86 0.380 . 1 . . . . 1 LYS N . 18369 1 3 . 1 1 2 2 VAL H H 1 8.176 0.014 . 1 . . . . 2 VAL H . 18369 1 4 . 1 1 2 2 VAL N N 15 122.34 0.380 . 1 . . . . 2 VAL N . 18369 1 5 . 1 1 3 3 PHE H H 1 8.436 0.014 . 1 . . . . 3 PHE H . 18369 1 6 . 1 1 3 3 PHE N N 15 124.86 0.380 . 1 . . . . 3 PHE N . 18369 1 7 . 1 1 4 4 GLY H H 1 8.292 0.014 . 1 . . . . 4 GLY H . 18369 1 8 . 1 1 4 4 GLY N N 15 110.53 0.380 . 1 . . . . 4 GLY N . 18369 1 9 . 1 1 5 5 ARG H H 1 8.236 0.014 . 1 . . . . 5 ARG H . 18369 1 10 . 1 1 5 5 ARG N N 15 120.99 0.380 . 1 . . . . 5 ARG N . 18369 1 11 . 1 1 6 6 ALA H H 1 8.421 0.014 . 1 . . . . 6 ALA H . 18369 1 12 . 1 1 6 6 ALA N N 15 124.13 0.380 . 1 . . . . 6 ALA N . 18369 1 13 . 1 1 7 7 GLU H H 1 8.15 0.014 . 1 . . . . 7 GLU H . 18369 1 14 . 1 1 7 7 GLU N N 15 119.33 0.380 . 1 . . . . 7 GLU N . 18369 1 15 . 1 1 8 8 LEU H H 1 8.093 0.014 . 1 . . . . 8 LEU H . 18369 1 16 . 1 1 8 8 LEU N N 15 122.88 0.380 . 1 . . . . 8 LEU N . 18369 1 17 . 1 1 11 11 ALA H H 1 8.046 0.014 . 1 . . . . 11 ALA H . 18369 1 18 . 1 1 11 11 ALA N N 15 121.79 0.380 . 1 . . . . 11 ALA N . 18369 1 19 . 1 1 12 12 MET H H 1 8.022 0.014 . 1 . . . . 12 MET H . 18369 1 20 . 1 1 12 12 MET N N 15 118.16 0.380 . 1 . . . . 12 MET N . 18369 1 21 . 1 1 13 13 LYS H H 1 7.993 0.014 . 1 . . . . 13 LYS H . 18369 1 22 . 1 1 13 13 LYS N N 15 121.67 0.380 . 1 . . . . 13 LYS N . 18369 1 23 . 1 1 14 14 ARG H H 1 8.111 0.014 . 1 . . . . 14 ARG H . 18369 1 24 . 1 1 14 14 ARG N N 15 120.81 0.380 . 1 . . . . 14 ARG N . 18369 1 25 . 1 1 15 15 HIS H H 1 8.395 0.014 . 1 . . . . 15 HIS H . 18369 1 26 . 1 1 15 15 HIS N N 15 118.8 0.380 . 1 . . . . 15 HIS N . 18369 1 27 . 1 1 16 16 GLY H H 1 8.375 0.014 . 1 . . . . 16 GLY H . 18369 1 28 . 1 1 16 16 GLY N N 15 109.85 0.380 . 1 . . . . 16 GLY N . 18369 1 29 . 1 1 17 17 LEU H H 1 8.168 0.014 . 1 . . . . 17 LEU H . 18369 1 30 . 1 1 17 17 LEU N N 15 121.53 0.380 . 1 . . . . 17 LEU N . 18369 1 31 . 1 1 18 18 ASP H H 1 8.459 0.014 . 1 . . . . 18 ASP H . 18369 1 32 . 1 1 18 18 ASP N N 15 119.04 0.380 . 1 . . . . 18 ASP N . 18369 1 33 . 1 1 19 19 ASN H H 1 8.238 0.014 . 1 . . . . 19 ASN H . 18369 1 34 . 1 1 19 19 ASN N N 15 118.88 0.380 . 1 . . . . 19 ASN N . 18369 1 35 . 1 1 20 20 TYR H H 1 8.015 0.014 . 1 . . . . 20 TYR H . 18369 1 36 . 1 1 20 20 TYR N N 15 120.48 0.380 . 1 . . . . 20 TYR N . 18369 1 37 . 1 1 21 21 ARG H H 1 8.172 0.014 . 1 . . . . 21 ARG H . 18369 1 38 . 1 1 21 21 ARG N N 15 123.2 0.380 . 1 . . . . 21 ARG N . 18369 1 39 . 1 1 22 22 GLY H H 1 7.712 0.014 . 1 . . . . 22 GLY H . 18369 1 40 . 1 1 22 22 GLY N N 15 108.63 0.380 . 1 . . . . 22 GLY N . 18369 1 41 . 1 1 23 23 TYR H H 1 7.884 0.014 . 1 . . . . 23 TYR H . 18369 1 42 . 1 1 23 23 TYR N N 15 119.75 0.380 . 1 . . . . 23 TYR N . 18369 1 43 . 1 1 24 24 SER H H 1 8.208 0.014 . 1 . . . . 24 SER H . 18369 1 44 . 1 1 24 24 SER N N 15 117.46 0.380 . 1 . . . . 24 SER N . 18369 1 45 . 1 1 25 25 LEU H H 1 8.154 0.014 . 1 . . . . 25 LEU H . 18369 1 46 . 1 1 25 25 LEU N N 15 123.88 0.380 . 1 . . . . 25 LEU N . 18369 1 47 . 1 1 26 26 GLY H H 1 8.161 0.014 . 1 . . . . 26 GLY H . 18369 1 48 . 1 1 26 26 GLY N N 15 108.3 0.380 . 1 . . . . 26 GLY N . 18369 1 49 . 1 1 27 27 ASN H H 1 8.131 0.014 . 1 . . . . 27 ASN H . 18369 1 50 . 1 1 27 27 ASN N N 15 118.67 0.380 . 1 . . . . 27 ASN N . 18369 1 51 . 1 1 28 28 TRP H H 1 8.032 0.014 . 1 . . . . 28 TRP H . 18369 1 52 . 1 1 28 28 TRP N N 15 121.68 0.380 . 1 . . . . 28 TRP N . 18369 1 53 . 1 1 29 29 VAL H H 1 7.682 0.014 . 1 . . . . 29 VAL H . 18369 1 54 . 1 1 29 29 VAL N N 15 121.99 0.380 . 1 . . . . 29 VAL N . 18369 1 55 . 1 1 30 30 ALA H H 1 7.972 0.014 . 1 . . . . 30 ALA H . 18369 1 56 . 1 1 30 30 ALA N N 15 126.14 0.380 . 1 . . . . 30 ALA N . 18369 1 57 . 1 1 31 31 ALA H H 1 8.005 0.014 . 1 . . . . 31 ALA H . 18369 1 58 . 1 1 31 31 ALA N N 15 122.4 0.380 . 1 . . . . 31 ALA N . 18369 1 59 . 1 1 32 32 ALA H H 1 8.034 0.014 . 1 . . . . 32 ALA H . 18369 1 60 . 1 1 32 32 ALA N N 15 122.37 0.380 . 1 . . . . 32 ALA N . 18369 1 61 . 1 1 33 33 LYS H H 1 7.998 0.014 . 1 . . . . 33 LYS H . 18369 1 62 . 1 1 33 33 LYS N N 15 119.28 0.380 . 1 . . . . 33 LYS N . 18369 1 63 . 1 1 34 34 PHE H H 1 8.051 0.014 . 1 . . . . 34 PHE H . 18369 1 64 . 1 1 34 34 PHE N N 15 120.09 0.380 . 1 . . . . 34 PHE N . 18369 1 65 . 1 1 35 35 GLU H H 1 8.133 0.014 . 1 . . . . 35 GLU H . 18369 1 66 . 1 1 35 35 GLU N N 15 121.47 0.380 . 1 . . . . 35 GLU N . 18369 1 67 . 1 1 36 36 SER H H 1 8.207 0.014 . 1 . . . . 36 SER H . 18369 1 68 . 1 1 36 36 SER N N 15 116.42 0.380 . 1 . . . . 36 SER N . 18369 1 69 . 1 1 37 37 ASN H H 1 8.294 0.014 . 1 . . . . 37 ASN H . 18369 1 70 . 1 1 37 37 ASN N N 15 119.96 0.380 . 1 . . . . 37 ASN N . 18369 1 71 . 1 1 38 38 PHE H H 1 8.091 0.014 . 1 . . . . 38 PHE H . 18369 1 72 . 1 1 38 38 PHE N N 15 120.16 0.380 . 1 . . . . 38 PHE N . 18369 1 73 . 1 1 39 39 ASN H H 1 8.284 0.014 . 1 . . . . 39 ASN H . 18369 1 74 . 1 1 39 39 ASN N N 15 119.95 0.380 . 1 . . . . 39 ASN N . 18369 1 75 . 1 1 40 40 THR H H 1 8.059 0.014 . 1 . . . . 40 THR H . 18369 1 76 . 1 1 40 40 THR N N 15 114.28 0.380 . 1 . . . . 40 THR N . 18369 1 77 . 1 1 41 41 GLN H H 1 8.273 0.014 . 1 . . . . 41 GLN H . 18369 1 78 . 1 1 41 41 GLN N N 15 121.87 0.380 . 1 . . . . 41 GLN N . 18369 1 79 . 1 1 42 42 ALA H H 1 8.207 0.014 . 1 . . . . 42 ALA H . 18369 1 80 . 1 1 42 42 ALA N N 15 124.65 0.380 . 1 . . . . 42 ALA N . 18369 1 81 . 1 1 43 43 THR H H 1 8.039 0.014 . 1 . . . . 43 THR H . 18369 1 82 . 1 1 43 43 THR N N 15 112.53 0.380 . 1 . . . . 43 THR N . 18369 1 83 . 1 1 44 44 ASN H H 1 8.319 0.014 . 1 . . . . 44 ASN H . 18369 1 84 . 1 1 44 44 ASN N N 15 120.76 0.380 . 1 . . . . 44 ASN N . 18369 1 85 . 1 1 45 45 ARG H H 1 8.271 0.014 . 1 . . . . 45 ARG H . 18369 1 86 . 1 1 45 45 ARG N N 15 121.21 0.380 . 1 . . . . 45 ARG N . 18369 1 87 . 1 1 46 46 ASN H H 1 8.449 0.014 . 1 . . . . 46 ASN H . 18369 1 88 . 1 1 46 46 ASN N N 15 119.43 0.380 . 1 . . . . 46 ASN N . 18369 1 89 . 1 1 47 47 THR H H 1 8.116 0.014 . 1 . . . . 47 THR H . 18369 1 90 . 1 1 47 47 THR N N 15 113.88 0.380 . 1 . . . . 47 THR N . 18369 1 91 . 1 1 48 48 ASP H H 1 8.436 0.014 . 1 . . . . 48 ASP H . 18369 1 92 . 1 1 48 48 ASP N N 15 120.66 0.380 . 1 . . . . 48 ASP N . 18369 1 93 . 1 1 49 49 GLY H H 1 8.318 0.014 . 1 . . . . 49 GLY H . 18369 1 94 . 1 1 49 49 GLY N N 15 109.33 0.380 . 1 . . . . 49 GLY N . 18369 1 95 . 1 1 50 50 SER H H 1 8.113 0.014 . 1 . . . . 50 SER H . 18369 1 96 . 1 1 50 50 SER N N 15 115.37 0.380 . 1 . . . . 50 SER N . 18369 1 97 . 1 1 51 51 THR H H 1 8.148 0.014 . 1 . . . . 51 THR H . 18369 1 98 . 1 1 51 51 THR N N 15 115.46 0.380 . 1 . . . . 51 THR N . 18369 1 99 . 1 1 52 52 ASP H H 1 8.337 0.014 . 1 . . . . 52 ASP H . 18369 1 100 . 1 1 52 52 ASP N N 15 120.83 0.380 . 1 . . . . 52 ASP N . 18369 1 101 . 1 1 53 53 TYR H H 1 8.07 0.014 . 1 . . . . 53 TYR H . 18369 1 102 . 1 1 53 53 TYR N N 15 120.7 0.380 . 1 . . . . 53 TYR N . 18369 1 103 . 1 1 54 54 GLY H H 1 8.215 0.014 . 1 . . . . 54 GLY H . 18369 1 104 . 1 1 54 54 GLY N N 15 109.61 0.380 . 1 . . . . 54 GLY N . 18369 1 105 . 1 1 55 55 ILE H H 1 7.779 0.014 . 1 . . . . 55 ILE H . 18369 1 106 . 1 1 55 55 ILE N N 15 119.53 0.380 . 1 . . . . 55 ILE N . 18369 1 107 . 1 1 56 56 LEU H H 1 8.152 0.014 . 1 . . . . 56 LEU H . 18369 1 108 . 1 1 56 56 LEU N N 15 124.72 0.380 . 1 . . . . 56 LEU N . 18369 1 109 . 1 1 57 57 GLN H H 1 8.21 0.014 . 1 . . . . 57 GLN H . 18369 1 110 . 1 1 57 57 GLN N N 15 121.13 0.380 . 1 . . . . 57 GLN N . 18369 1 111 . 1 1 58 58 ILE H H 1 8.035 0.014 . 1 . . . . 58 ILE H . 18369 1 112 . 1 1 58 58 ILE N N 15 121.25 0.380 . 1 . . . . 58 ILE N . 18369 1 113 . 1 1 59 59 ASN H H 1 8.309 0.014 . 1 . . . . 59 ASN H . 18369 1 114 . 1 1 59 59 ASN N N 15 121.41 0.380 . 1 . . . . 59 ASN N . 18369 1 115 . 1 1 60 60 SER H H 1 8.133 0.014 . 1 . . . . 60 SER H . 18369 1 116 . 1 1 60 60 SER N N 15 116.14 0.380 . 1 . . . . 60 SER N . 18369 1 117 . 1 1 61 61 ARG H H 1 8.16 0.014 . 1 . . . . 61 ARG H . 18369 1 118 . 1 1 61 61 ARG N N 15 122.04 0.380 . 1 . . . . 61 ARG N . 18369 1 119 . 1 1 62 62 TRP H H 1 7.75 0.014 . 1 . . . . 62 TRP H . 18369 1 120 . 1 1 62 62 TRP N N 15 120.53 0.380 . 1 . . . . 62 TRP N . 18369 1 121 . 1 1 63 63 TRP H H 1 7.327 0.014 . 1 . . . . 63 TRP H . 18369 1 122 . 1 1 63 63 TRP N N 15 120.56 0.380 . 1 . . . . 63 TRP N . 18369 1 123 . 1 1 64 64 ALA H H 1 7.652 0.014 . 1 . . . . 64 ALA H . 18369 1 124 . 1 1 64 64 ALA N N 15 123.95 0.380 . 1 . . . . 64 ALA N . 18369 1 125 . 1 1 65 65 ASN H H 1 8.052 0.014 . 1 . . . . 65 ASN H . 18369 1 126 . 1 1 65 65 ASN N N 15 116.88 0.380 . 1 . . . . 65 ASN N . 18369 1 127 . 1 1 66 66 ASP H H 1 8.265 0.014 . 1 . . . . 66 ASP H . 18369 1 128 . 1 1 66 66 ASP N N 15 118.27 0.380 . 1 . . . . 66 ASP N . 18369 1 129 . 1 1 67 67 GLY H H 1 8.26 0.014 . 1 . . . . 67 GLY H . 18369 1 130 . 1 1 67 67 GLY N N 15 108.23 0.380 . 1 . . . . 67 GLY N . 18369 1 131 . 1 1 68 68 ARG H H 1 7.908 0.014 . 1 . . . . 68 ARG H . 18369 1 132 . 1 1 68 68 ARG N N 15 119.76 0.380 . 1 . . . . 68 ARG N . 18369 1 133 . 1 1 69 69 THR H H 1 8.173 0.014 . 1 . . . . 69 THR H . 18369 1 134 . 1 1 69 69 THR N N 15 116.9 0.380 . 1 . . . . 69 THR N . 18369 1 135 . 1 1 71 71 GLY H H 1 8.429 0.014 . 1 . . . . 71 GLY H . 18369 1 136 . 1 1 71 71 GLY N N 15 109.25 0.380 . 1 . . . . 71 GLY N . 18369 1 137 . 1 1 72 72 SER H H 1 8.061 0.014 . 1 . . . . 72 SER H . 18369 1 138 . 1 1 72 72 SER N N 15 115.37 0.380 . 1 . . . . 72 SER N . 18369 1 139 . 1 1 73 73 ARG H H 1 8.345 0.014 . 1 . . . . 73 ARG H . 18369 1 140 . 1 1 73 73 ARG N N 15 122.45 0.380 . 1 . . . . 73 ARG N . 18369 1 141 . 1 1 74 74 ASN H H 1 8.371 0.014 . 1 . . . . 74 ASN H . 18369 1 142 . 1 1 74 74 ASN N N 15 119.53 0.380 . 1 . . . . 74 ASN N . 18369 1 143 . 1 1 75 75 LEU H H 1 8.191 0.014 . 1 . . . . 75 LEU H . 18369 1 144 . 1 1 75 75 LEU N N 15 122.96 0.380 . 1 . . . . 75 LEU N . 18369 1 145 . 1 1 76 76 ALA H H 1 8.122 0.014 . 1 . . . . 76 ALA H . 18369 1 146 . 1 1 76 76 ALA N N 15 123.3 0.380 . 1 . . . . 76 ALA N . 18369 1 147 . 1 1 77 77 ASN H H 1 8.21 0.014 . 1 . . . . 77 ASN H . 18369 1 148 . 1 1 77 77 ASN N N 15 117.12 0.380 . 1 . . . . 77 ASN N . 18369 1 149 . 1 1 78 78 ILE H H 1 7.944 0.014 . 1 . . . . 78 ILE H . 18369 1 150 . 1 1 78 78 ILE N N 15 122.57 0.380 . 1 . . . . 78 ILE N . 18369 1 151 . 1 1 80 80 ALA H H 1 8.422 0.014 . 1 . . . . 80 ALA H . 18369 1 152 . 1 1 80 80 ALA N N 15 124.37 0.380 . 1 . . . . 80 ALA N . 18369 1 153 . 1 1 81 81 SER H H 1 8.18 0.014 . 1 . . . . 81 SER H . 18369 1 154 . 1 1 81 81 SER N N 15 113.56 0.380 . 1 . . . . 81 SER N . 18369 1 155 . 1 1 82 82 ALA H H 1 8.157 0.014 . 1 . . . . 82 ALA H . 18369 1 156 . 1 1 82 82 ALA N N 15 125.63 0.380 . 1 . . . . 82 ALA N . 18369 1 157 . 1 1 83 83 LEU H H 1 7.905 0.014 . 1 . . . . 83 LEU H . 18369 1 158 . 1 1 83 83 LEU N N 15 120.16 0.380 . 1 . . . . 83 LEU N . 18369 1 159 . 1 1 84 84 LEU H H 1 7.971 0.014 . 1 . . . . 84 LEU H . 18369 1 160 . 1 1 84 84 LEU N N 15 121.83 0.380 . 1 . . . . 84 LEU N . 18369 1 161 . 1 1 85 85 SER H H 1 8.162 0.014 . 1 . . . . 85 SER H . 18369 1 162 . 1 1 85 85 SER N N 15 115.81 0.380 . 1 . . . . 85 SER N . 18369 1 163 . 1 1 86 86 SER H H 1 8.189 0.014 . 1 . . . . 86 SER H . 18369 1 164 . 1 1 86 86 SER N N 15 117.03 0.380 . 1 . . . . 86 SER N . 18369 1 165 . 1 1 87 87 ASP H H 1 8.347 0.014 . 1 . . . . 87 ASP H . 18369 1 166 . 1 1 87 87 ASP N N 15 120.66 0.380 . 1 . . . . 87 ASP N . 18369 1 167 . 1 1 88 88 ILE H H 1 8.012 0.014 . 1 . . . . 88 ILE H . 18369 1 168 . 1 1 88 88 ILE N N 15 121.12 0.380 . 1 . . . . 88 ILE N . 18369 1 169 . 1 1 89 89 THR H H 1 8.099 0.014 . 1 . . . . 89 THR H . 18369 1 170 . 1 1 89 89 THR N N 15 117.81 0.380 . 1 . . . . 89 THR N . 18369 1 171 . 1 1 90 90 ALA H H 1 8.187 0.014 . 1 . . . . 90 ALA H . 18369 1 172 . 1 1 90 90 ALA N N 15 126.06 0.380 . 1 . . . . 90 ALA N . 18369 1 173 . 1 1 91 91 SER H H 1 8.211 0.014 . 1 . . . . 91 SER H . 18369 1 174 . 1 1 91 91 SER N N 15 115.23 0.380 . 1 . . . . 91 SER N . 18369 1 175 . 1 1 92 92 VAL H H 1 8.099 0.014 . 1 . . . . 92 VAL H . 18369 1 176 . 1 1 92 92 VAL N N 15 121.82 0.380 . 1 . . . . 92 VAL N . 18369 1 177 . 1 1 93 93 ASN H H 1 8.355 0.014 . 1 . . . . 93 ASN H . 18369 1 178 . 1 1 93 93 ASN N N 15 121.34 0.380 . 1 . . . . 93 ASN N . 18369 1 179 . 1 1 94 94 ALA H H 1 8.153 0.014 . 1 . . . . 94 ALA H . 18369 1 180 . 1 1 94 94 ALA N N 15 124.53 0.380 . 1 . . . . 94 ALA N . 18369 1 181 . 1 1 95 95 ALA H H 1 8.082 0.014 . 1 . . . . 95 ALA H . 18369 1 182 . 1 1 95 95 ALA N N 15 122.37 0.380 . 1 . . . . 95 ALA N . 18369 1 183 . 1 1 96 96 LYS H H 1 8.037 0.014 . 1 . . . . 96 LYS H . 18369 1 184 . 1 1 96 96 LYS N N 15 119.99 0.380 . 1 . . . . 96 LYS N . 18369 1 185 . 1 1 97 97 LYS H H 1 8.154 0.014 . 1 . . . . 97 LYS H . 18369 1 186 . 1 1 97 97 LYS N N 15 122.63 0.380 . 1 . . . . 97 LYS N . 18369 1 187 . 1 1 98 98 ILE H H 1 8.155 0.014 . 1 . . . . 98 ILE H . 18369 1 188 . 1 1 98 98 ILE N N 15 123.11 0.380 . 1 . . . . 98 ILE N . 18369 1 189 . 1 1 99 99 VAL H H 1 8.255 0.014 . 1 . . . . 99 VAL H . 18369 1 190 . 1 1 99 99 VAL N N 15 125.01 0.380 . 1 . . . . 99 VAL N . 18369 1 191 . 1 1 100 100 SER H H 1 8.384 0.014 . 1 . . . . 100 SER H . 18369 1 192 . 1 1 100 100 SER N N 15 119.56 0.380 . 1 . . . . 100 SER N . 18369 1 193 . 1 1 101 101 ASP H H 1 8.524 0.014 . 1 . . . . 101 ASP H . 18369 1 194 . 1 1 101 101 ASP N N 15 121.27 0.380 . 1 . . . . 101 ASP N . 18369 1 195 . 1 1 102 102 GLY H H 1 8.354 0.014 . 1 . . . . 102 GLY H . 18369 1 196 . 1 1 102 102 GLY N N 15 109.23 0.380 . 1 . . . . 102 GLY N . 18369 1 197 . 1 1 103 103 ASN H H 1 8.294 0.014 . 1 . . . . 103 ASN H . 18369 1 198 . 1 1 103 103 ASN N N 15 118.49 0.380 . 1 . . . . 103 ASN N . 18369 1 199 . 1 1 104 104 GLY H H 1 8.412 0.014 . 1 . . . . 104 GLY H . 18369 1 200 . 1 1 104 104 GLY N N 15 109.17 0.380 . 1 . . . . 104 GLY N . 18369 1 201 . 1 1 105 105 MET H H 1 8.14 0.014 . 1 . . . . 105 MET H . 18369 1 202 . 1 1 105 105 MET N N 15 119.62 0.380 . 1 . . . . 105 MET N . 18369 1 203 . 1 1 106 106 ASN H H 1 8.346 0.014 . 1 . . . . 106 ASN H . 18369 1 204 . 1 1 106 106 ASN N N 15 119.29 0.380 . 1 . . . . 106 ASN N . 18369 1 205 . 1 1 107 107 ALA H H 1 8.144 0.014 . 1 . . . . 107 ALA H . 18369 1 206 . 1 1 107 107 ALA N N 15 123.55 0.380 . 1 . . . . 107 ALA N . 18369 1 207 . 1 1 108 108 TRP H H 1 7.983 0.014 . 1 . . . . 108 TRP H . 18369 1 208 . 1 1 108 108 TRP N N 15 120.21 0.380 . 1 . . . . 108 TRP N . 18369 1 209 . 1 1 109 109 VAL H H 1 7.693 0.014 . 1 . . . . 109 VAL H . 18369 1 210 . 1 1 109 109 VAL N N 15 122.03 0.380 . 1 . . . . 109 VAL N . 18369 1 211 . 1 1 110 110 ALA H H 1 8.112 0.014 . 1 . . . . 110 ALA H . 18369 1 212 . 1 1 110 110 ALA N N 15 126.39 0.380 . 1 . . . . 110 ALA N . 18369 1 213 . 1 1 111 111 GLY H H 1 8.188 0.014 . 1 . . . . 111 GLY H . 18369 1 214 . 1 1 111 111 GLY N N 15 107.4 0.380 . 1 . . . . 111 GLY N . 18369 1 215 . 1 1 113 113 ASN H H 1 8.369 0.014 . 1 . . . . 113 ASN H . 18369 1 216 . 1 1 113 113 ASN N N 15 119.14 0.380 . 1 . . . . 113 ASN N . 18369 1 217 . 1 1 115 115 ALA H H 1 8.114 0.014 . 1 . . . . 115 ALA H . 18369 1 218 . 1 1 115 115 ALA N N 15 124.41 0.380 . 1 . . . . 115 ALA N . 18369 1 219 . 1 1 116 116 LYS H H 1 8.252 0.014 . 1 . . . . 116 LYS H . 18369 1 220 . 1 1 116 116 LYS N N 15 120.73 0.380 . 1 . . . . 116 LYS N . 18369 1 221 . 1 1 117 117 GLY H H 1 8.355 0.014 . 1 . . . . 117 GLY H . 18369 1 222 . 1 1 117 117 GLY N N 15 109.81 0.380 . 1 . . . . 117 GLY N . 18369 1 223 . 1 1 118 118 THR H H 1 8.023 0.014 . 1 . . . . 118 THR H . 18369 1 224 . 1 1 118 118 THR N N 15 121.44 0.380 . 1 . . . . 118 THR N . 18369 1 225 . 1 1 119 119 ASP H H 1 8.513 0.014 . 1 . . . . 119 ASP H . 18369 1 226 . 1 1 119 119 ASP N N 15 113.16 0.380 . 1 . . . . 119 ASP N . 18369 1 227 . 1 1 120 120 VAL H H 1 8.039 0.014 . 1 . . . . 120 VAL H . 18369 1 228 . 1 1 120 120 VAL N N 15 120.75 0.380 . 1 . . . . 120 VAL N . 18369 1 229 . 1 1 121 121 GLN H H 1 8.305 0.014 . 1 . . . . 121 GLN H . 18369 1 230 . 1 1 122 122 ALA N N 15 123.34 0.380 . 1 . . . . 122 ALA N . 18369 1 231 . 1 1 123 123 TRP H H 1 7.937 0.014 . 1 . . . . 123 TRP H . 18369 1 232 . 1 1 123 123 TRP N N 15 119.64 0.380 . 1 . . . . 123 TRP N . 18369 1 233 . 1 1 124 124 ILE H H 1 7.803 0.014 . 1 . . . . 124 ILE H . 18369 1 234 . 1 1 124 124 ILE N N 15 122.88 0.380 . 1 . . . . 124 ILE N . 18369 1 235 . 1 1 125 125 ARG H H 1 8.134 0.014 . 1 . . . . 125 ARG H . 18369 1 236 . 1 1 125 125 ARG N N 15 124.42 0.380 . 1 . . . . 125 ARG N . 18369 1 237 . 1 1 126 126 GLY H H 1 8.278 0.014 . 1 . . . . 126 GLY H . 18369 1 238 . 1 1 126 126 GLY N N 15 109.99 0.380 . 1 . . . . 126 GLY N . 18369 1 239 . 1 1 127 127 ALA H H 1 8.012 0.014 . 1 . . . . 127 ALA H . 18369 1 240 . 1 1 127 127 ALA N N 15 123.59 0.380 . 1 . . . . 127 ALA N . 18369 1 241 . 1 1 128 128 ARG H H 1 8.239 0.014 . 1 . . . . 128 ARG H . 18369 1 242 . 1 1 128 128 ARG N N 15 120.23 0.380 . 1 . . . . 128 ARG N . 18369 1 243 . 1 1 129 129 LEU H H 1 8.303 0.014 . 1 . . . . 129 LEU H . 18369 1 244 . 1 1 129 129 LEU N N 15 124.44 0.380 . 1 . . . . 129 LEU N . 18369 1 stop_ save_