data_20062 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20062 _Entry.Title ; 3D NMR models of MBP83-99 peptide in DMSO ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-12-01 _Entry.Accession_date 2008-12-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 Georgios Spyroulias . . . 20062 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 20062 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MBP analogue' . 20062 'NMR conformational analysis' . 20062 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20062 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 131 20062 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 . . 2010-10-06 2008-12-01 update author 'update entry title' 20062 1 . . 2010-04-13 2008-12-01 original author 'original release' 20062 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20062 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19468823 _Citation.Full_citation . _Citation.Title 'NMR structural elucidation of myelin basic protein epitope 83-99 implicated in multiple sclerosis.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Amino Acids' _Citation.Journal_name_full 'Amino Acids' _Citation.Journal_volume 38 _Citation.Journal_issue 3 _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 929 _Citation.Page_last 936 _Citation.Year 2010 _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 Zinovia Spyranti . . . 20062 1 2 Theodore Tselios . . . 20062 1 3 George Deraos . . . 20062 1 4 John Matsoukas . . . 20062 1 5 Georgios Spyroulias . A. . 20062 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20062 _Assembly.ID 1 _Assembly.Name 'Myelin Basic Protein' _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 'Myelin Basic Protein' 1 $Myelin_Basic_Protein A . yes native no no . . . 20062 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Myelin_Basic_Protein _Entity.Sf_category entity _Entity.Sf_framecode Myelin_Basic_Protein _Entity.Entry_ID 20062 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Myelin_Basic_Protein _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 ENPVVHFFKNIVTPRTP _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Myelin Basic Protein 83-99' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15131 . MBP . . . . . 100.00 176 100.00 100.00 5.86e-03 . . . . 20062 1 2 no BMRB 18520 . "S72-S107 peptide of 18.5kDa murine MBP" . . . . . 100.00 36 100.00 100.00 2.69e-02 . . . . 20062 1 3 no BMRB 19186 . S72-S107 . . . . . 100.00 36 100.00 100.00 2.69e-02 . . . . 20062 1 4 no PDB 1BX2 . "Crystal Structure Of Hla-Dr2 (Dra0101,Drb11501) Complexed With A Peptide From Human Myelin Basic Protein" . . . . . 88.24 15 100.00 100.00 1.88e+00 . . . . 20062 1 5 no PDB 1FV1 . "Structural Basis For The Binding Of An Immunodominant Peptide From Myelin Basic Protein In Different Registers By Two Hla-Dr2 A" . . . . . 94.12 20 100.00 100.00 4.89e-01 . . . . 20062 1 6 no PDB 1YMM . "TcrHLA-Dr2bMBP-Peptide Complex" . . . . . 88.24 23 100.00 100.00 1.67e+00 . . . . 20062 1 7 no PDB 2LUG . "Solution Nmr Structure Of A S72-s107 Peptide Of 18.5kda Murine Myelin Basic Protein (mbp) In Association With Dodecylphosphocho" . . . . . 100.00 36 100.00 100.00 2.69e-02 . . . . 20062 1 8 no PDB 3PL6 . "Structure Of Autoimmune Tcr Hy.1b11 In Complex With Hla-Dq1 And Mbp 85-99" . . . . . 88.24 268 100.00 100.00 1.88e+00 . . . . 20062 1 9 no DBJ BAB23830 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 100.00 100.00 1.45e-02 . . . . 20062 1 10 no DBJ BAC37705 . "unnamed protein product [Mus musculus]" . . . . . 100.00 154 100.00 100.00 4.11e-02 . . . . 20062 1 11 no DBJ BAE28256 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 100.00 100.00 1.45e-02 . . . . 20062 1 12 no DBJ BAE87162 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 160 100.00 100.00 4.74e-03 . . . . 20062 1 13 no DBJ BAE87443 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 140 100.00 100.00 7.21e-02 . . . . 20062 1 14 no EMBL CAA10804 . "myelin basic protein [Rattus norvegicus]" . . . . . 100.00 128 100.00 100.00 1.60e-02 . . . . 20062 1 15 no EMBL CAA10805 . "myelin basic protein [Rattus norvegicus]" . . . . . 100.00 154 100.00 100.00 4.67e-02 . . . . 20062 1 16 no EMBL CAA10806 . "myelin basic protein [Rattus norvegicus]" . . . . . 100.00 169 100.00 100.00 2.97e-03 . . . . 20062 1 17 no EMBL CAA10807 . "myelin basic protein [Rattus norvegicus]" . . . . . 100.00 195 100.00 100.00 1.08e-02 . . . . 20062 1 18 no EMBL CAA35179 . "myelin basic protein [Homo sapiens]" . . . . . 100.00 197 100.00 100.00 1.84e-02 . . . . 20062 1 19 no GB AAA37720 . "alternate [Mus musculus]" . . . . . 100.00 250 100.00 100.00 2.23e-02 . . . . 20062 1 20 no GB AAA39496 . "18.5 kd myelin basic protein, partial [Mus musculus]" . . . . . 100.00 169 100.00 100.00 2.72e-03 . . . . 20062 1 21 no GB AAA39497 . "14 kd myelin basic protein, partial [Mus musculus]" . . . . . 100.00 128 100.00 100.00 1.45e-02 . . . . 20062 1 22 no GB AAA39499 . "14 kd myelin basic protein [Mus musculus]" . . . . . 100.00 128 100.00 100.00 1.45e-02 . . . . 20062 1 23 no GB AAA39500 . "17 kd myelin basic protein [Mus musculus]" . . . . . 100.00 154 100.00 100.00 4.11e-02 . . . . 20062 1 24 no PRF 0411226A . "fibroblast growth factor G 44-166" . . . . . 100.00 123 100.00 100.00 2.83e-03 . . . . 20062 1 25 no PRF 1003243A . "protein 21.5K,myelin basic" . . . . . 100.00 199 100.00 100.00 5.74e-03 . . . . 20062 1 26 no PRF 1102236A . "protein,myelin basic" . . . . . 100.00 172 100.00 100.00 6.25e-03 . . . . 20062 1 27 no REF NP_001001546 . "myelin basic protein [Sus scrofa]" . . . . . 100.00 173 100.00 100.00 5.83e-03 . . . . 20062 1 28 no REF NP_001020252 . "myelin basic protein isoform 1 [Homo sapiens]" . . . . . 100.00 197 100.00 100.00 1.84e-02 . . . . 20062 1 29 no REF NP_001020261 . "myelin basic protein isoform 3 [Homo sapiens]" . . . . . 100.00 171 100.00 100.00 3.99e-03 . . . . 20062 1 30 no REF NP_001020263 . "myelin basic protein isoform 4 [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 7.48e-03 . . . . 20062 1 31 no REF NP_001020272 . "Golli-MBP isoform 1 [Homo sapiens]" . . . . . 100.00 304 100.00 100.00 1.04e-02 . . . . 20062 1 32 no SP P02686 . "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein; AltName: Full=Myelin membrane encephalitogenic " . . . . . 100.00 304 100.00 100.00 1.04e-02 . . . . 20062 1 33 no SP P02687 . "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=20 kDa microtubule-stabilizing protein; AltName: Full=Myelin A1 pr" . . . . . 100.00 169 100.00 100.00 2.72e-03 . . . . 20062 1 34 no SP P02688 . "RecName: Full=Myelin basic protein; Short=MBP" . . . . . 100.00 195 100.00 100.00 1.03e-02 . . . . 20062 1 35 no SP P04370 . "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein" . . . . . 100.00 250 100.00 100.00 2.23e-02 . . . . 20062 1 36 no SP P06906 . "RecName: Full=Myelin basic protein; Short=MBP" . . . . . 100.00 171 100.00 100.00 3.67e-03 . . . . 20062 1 37 no TPG DAA16031 . "TPA: myelin basic protein [Bos taurus]" . . . . . 100.00 329 100.00 100.00 3.01e-02 . . . . 20062 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 . GLU . 20062 1 2 . ASN . 20062 1 3 . PRO . 20062 1 4 . VAL . 20062 1 5 . VAL . 20062 1 6 . HIS . 20062 1 7 . PHE . 20062 1 8 . PHE . 20062 1 9 . LYS . 20062 1 10 . ASN . 20062 1 11 . ILE . 20062 1 12 . VAL . 20062 1 13 . THR . 20062 1 14 . PRO . 20062 1 15 . ARG . 20062 1 16 . THR . 20062 1 17 . PRO . 20062 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 . GLU 1 1 20062 1 . ASN 2 2 20062 1 . PRO 3 3 20062 1 . VAL 4 4 20062 1 . VAL 5 5 20062 1 . HIS 6 6 20062 1 . PHE 7 7 20062 1 . PHE 8 8 20062 1 . LYS 9 9 20062 1 . ASN 10 10 20062 1 . ILE 11 11 20062 1 . VAL 12 12 20062 1 . THR 13 13 20062 1 . PRO 14 14 20062 1 . ARG 15 15 20062 1 . THR 16 16 20062 1 . PRO 17 17 20062 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 20062 _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 $Myelin_Basic_Protein . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . ; The aminoacid sequence is derived from T cell receptor altered peptide ligands of Myelin Basic Protein. (synthetic peptide). ; . . 20062 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 20062 _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 $Myelin_Basic_Protein . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20062 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20062 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 'Myelin Basic Protein' 'natural abundance' . . 1 $Myelin_Basic_Protein . . 2.0-3.0 . . mM . . . . 20062 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 20062 _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 . . pH 20062 1 temperature 298 . K 20062 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 20062 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20062 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20062 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 20062 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DPX _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 20062 _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 DPX . 600 . . . 20062 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 20062 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20062 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20062 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20062 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 20062 _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 . . . . . . . . . 20062 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 20062 _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 2 '2D 1H-1H TOCSY' . . . 20062 1 3 '2D 1H-1H NOESY' . . . 20062 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $xwinnmr . . 20062 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 GLU H H 1 8.131 0.001 . 1 . . . . 1 GLU HN . 20062 1 2 . 1 1 1 1 GLU HA H 1 3.793 0.001 . 1 . . . . 1 GLU HA . 20062 1 3 . 1 1 1 1 GLU HB2 H 1 2.325 0.001 . 1 . . . . 1 GLU QB . 20062 1 4 . 1 1 1 1 GLU HB3 H 1 2.325 0.001 . 1 . . . . 1 GLU QB . 20062 1 5 . 1 1 1 1 GLU HG2 H 1 1.903 0.001 . 1 . . . . 1 GLU QG . 20062 1 6 . 1 1 1 1 GLU HG3 H 1 1.903 0.001 . 1 . . . . 1 GLU QG . 20062 1 7 . 1 1 2 2 ASN H H 1 8.763 0.001 . 1 . . . . 2 ASN HN . 20062 1 8 . 1 1 2 2 ASN HA H 1 4.847 0.001 . 1 . . . . 2 ASN HA . 20062 1 9 . 1 1 2 2 ASN HB2 H 1 2.545 0.001 . 2 . . . . 2 ASN HB2 . 20062 1 10 . 1 1 2 2 ASN HB3 H 1 2.406 0.001 . 2 . . . . 2 ASN HB3 . 20062 1 11 . 1 1 2 2 ASN HD21 H 1 7.017 0.002 . 2 . . . . 2 ASN HD21 . 20062 1 12 . 1 1 2 2 ASN HD22 H 1 7.503 0.001 . 2 . . . . 2 ASN HD22 . 20062 1 13 . 1 1 3 3 PRO HA H 1 4.405 0.002 . 1 . . . . 3 PRO HA . 20062 1 14 . 1 1 3 3 PRO HB2 H 1 1.998 0.002 . 2 . . . . 3 PRO HB2 . 20062 1 15 . 1 1 3 3 PRO HB3 H 1 1.872 0.001 . 2 . . . . 3 PRO HB3 . 20062 1 16 . 1 1 3 3 PRO HD2 H 1 3.657 0.001 . 2 . . . . 3 PRO HD2 . 20062 1 17 . 1 1 3 3 PRO HD3 H 1 3.627 0.001 . 2 . . . . 3 PRO HD3 . 20062 1 18 . 1 1 3 3 PRO HG2 H 1 1.817 0.002 . 1 . . . . 3 PRO QG . 20062 1 19 . 1 1 3 3 PRO HG3 H 1 1.817 0.002 . 1 . . . . 3 PRO QG . 20062 1 20 . 1 1 4 4 VAL H H 1 7.801 0.003 . 1 . . . . 4 VAL HN . 20062 1 21 . 1 1 4 4 VAL HA H 1 4.053 0.001 . 1 . . . . 4 VAL HA . 20062 1 22 . 1 1 4 4 VAL HB H 1 1.955 0.001 . 1 . . . . 4 VAL HB . 20062 1 23 . 1 1 4 4 VAL HG11 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 24 . 1 1 4 4 VAL HG12 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 25 . 1 1 4 4 VAL HG13 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 26 . 1 1 4 4 VAL HG21 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 27 . 1 1 4 4 VAL HG22 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 28 . 1 1 4 4 VAL HG23 H 1 0.780 0.001 . 1 . . . . 4 VAL QQG . 20062 1 29 . 1 1 5 5 VAL H H 1 7.584 0.001 . 1 . . . . 5 VAL HN . 20062 1 30 . 1 1 5 5 VAL HA H 1 4.060 0.001 . 1 . . . . 5 VAL HA . 20062 1 31 . 1 1 5 5 VAL HB H 1 1.851 0.001 . 1 . . . . 5 VAL HB . 20062 1 32 . 1 1 5 5 VAL HG11 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 33 . 1 1 5 5 VAL HG12 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 34 . 1 1 5 5 VAL HG13 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 35 . 1 1 5 5 VAL HG21 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 36 . 1 1 5 5 VAL HG22 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 37 . 1 1 5 5 VAL HG23 H 1 0.731 0.001 . 1 . . . . 5 VAL QQG . 20062 1 38 . 1 1 6 6 HIS H H 1 8.130 0.004 . 1 . . . . 6 HIS HN . 20062 1 39 . 1 1 6 6 HIS HA H 1 4.566 0.001 . 1 . . . . 6 HIS HA . 20062 1 40 . 1 1 6 6 HIS HB2 H 1 2.934 0.001 . 2 . . . . 6 HIS HB2 . 20062 1 41 . 1 1 6 6 HIS HB3 H 1 2.822 0.002 . 2 . . . . 6 HIS HB3 . 20062 1 42 . 1 1 6 6 HIS HD2 H 1 7.187 0.002 . 1 . . . . 6 HIS HD2 . 20062 1 43 . 1 1 6 6 HIS HE1 H 1 8.904 0.001 . 1 . . . . 6 HIS HE1 . 20062 1 44 . 1 1 7 7 PHE H H 1 7.922 0.001 . 1 . . . . 7 PHE HN . 20062 1 45 . 1 1 7 7 PHE HA H 1 4.531 0.001 . 1 . . . . 7 PHE HA . 20062 1 46 . 1 1 7 7 PHE HB2 H 1 2.979 0.001 . 2 . . . . 7 PHE HB2 . 20062 1 47 . 1 1 7 7 PHE HB3 H 1 2.740 0.003 . 2 . . . . 7 PHE HB3 . 20062 1 48 . 1 1 7 7 PHE HD1 H 1 7.168 0.001 . 3 . . . . 7 PHE HD1 . 20062 1 49 . 1 1 7 7 PHE HE1 H 1 7.179 0.001 . 3 . . . . 7 PHE HE1 . 20062 1 50 . 1 1 7 7 PHE HZ H 1 7.170 0.001 . 1 . . . . 7 PHE HZ . 20062 1 51 . 1 1 8 8 PHE H H 1 8.286 0.002 . 1 . . . . 8 PHE HN . 20062 1 52 . 1 1 8 8 PHE HA H 1 4.570 0.001 . 1 . . . . 8 PHE HA . 20062 1 53 . 1 1 8 8 PHE HB2 H 1 3.030 0.001 . 2 . . . . 8 PHE HB2 . 20062 1 54 . 1 1 8 8 PHE HB3 H 1 2.818 0.003 . 2 . . . . 8 PHE HB3 . 20062 1 55 . 1 1 8 8 PHE HD1 H 1 7.230 0.002 . 3 . . . . 8 PHE HD1 . 20062 1 56 . 1 1 8 8 PHE HE1 H 1 7.250 0.001 . 3 . . . . 8 PHE HE1 . 20062 1 57 . 1 1 8 8 PHE HZ H 1 7.241 0.001 . 1 . . . . 8 PHE HZ . 20062 1 58 . 1 1 9 9 LYS H H 1 8.160 0.001 . 1 . . . . 9 LYS HN . 20062 1 59 . 1 1 9 9 LYS HA H 1 4.320 0.002 . 1 . . . . 9 LYS HA . 20062 1 60 . 1 1 9 9 LYS HB2 H 1 1.648 0.001 . 2 . . . . 9 LYS HB2 . 20062 1 61 . 1 1 9 9 LYS HB3 H 1 1.526 0.005 . 2 . . . . 9 LYS HB3 . 20062 1 62 . 1 1 9 9 LYS HD2 H 1 1.501 0.002 . 4 . . . . 9 LYS QD . 20062 1 63 . 1 1 9 9 LYS HD3 H 1 1.501 0.002 . 4 . . . . 9 LYS QD . 20062 1 64 . 1 1 9 9 LYS HE2 H 1 2.743 0.001 . 1 . . . . 9 LYS QE . 20062 1 65 . 1 1 9 9 LYS HE3 H 1 2.743 0.001 . 1 . . . . 9 LYS QE . 20062 1 66 . 1 1 9 9 LYS HG2 H 1 1.300 0.002 . 4 . . . . 9 LYS QG . 20062 1 67 . 1 1 9 9 LYS HG3 H 1 1.300 0.002 . 4 . . . . 9 LYS QG . 20062 1 68 . 1 1 9 9 LYS HZ1 H 1 7.737 0.001 . 1 . . . . 9 LYS QZ . 20062 1 69 . 1 1 9 9 LYS HZ2 H 1 7.737 0.001 . 1 . . . . 9 LYS QZ . 20062 1 70 . 1 1 9 9 LYS HZ3 H 1 7.737 0.001 . 1 . . . . 9 LYS QZ . 20062 1 71 . 1 1 10 10 ASN H H 1 8.264 0.001 . 1 . . . . 10 ASN HN . 20062 1 72 . 1 1 10 10 ASN HA H 1 4.606 0.001 . 1 . . . . 10 ASN HA . 20062 1 73 . 1 1 10 10 ASN HB2 H 1 2.538 0.003 . 2 . . . . 10 ASN HB2 . 20062 1 74 . 1 1 10 10 ASN HB3 H 1 2.406 0.002 . 2 . . . . 10 ASN HB3 . 20062 1 75 . 1 1 10 10 ASN HD21 H 1 6.957 0.001 . 2 . . . . 10 ASN HD21 . 20062 1 76 . 1 1 10 10 ASN HD22 H 1 7.402 0.004 . 2 . . . . 10 ASN HD22 . 20062 1 77 . 1 1 11 11 ILE H H 1 7.735 0.001 . 1 . . . . 11 ILE HN . 20062 1 78 . 1 1 11 11 ILE HA H 1 4.227 0.001 . 1 . . . . 11 ILE HA . 20062 1 79 . 1 1 11 11 ILE HB H 1 1.735 0.003 . 1 . . . . 11 ILE HB . 20062 1 80 . 1 1 11 11 ILE HD11 H 1 0.771 0.001 . 1 . . . . 11 ILE QD1 . 20062 1 81 . 1 1 11 11 ILE HD12 H 1 0.771 0.001 . 1 . . . . 11 ILE QD1 . 20062 1 82 . 1 1 11 11 ILE HD13 H 1 0.771 0.001 . 1 . . . . 11 ILE QD1 . 20062 1 83 . 1 1 11 11 ILE HG12 H 1 1.379 0.004 . 2 . . . . 11 ILE HG12 . 20062 1 84 . 1 1 11 11 ILE HG13 H 1 1.048 0.002 . 2 . . . . 11 ILE HG13 . 20062 1 85 . 1 1 11 11 ILE HG21 H 1 0.806 0.003 . 1 . . . . 11 ILE QG2 . 20062 1 86 . 1 1 11 11 ILE HG22 H 1 0.806 0.003 . 1 . . . . 11 ILE QG2 . 20062 1 87 . 1 1 11 11 ILE HG23 H 1 0.806 0.003 . 1 . . . . 11 ILE QG2 . 20062 1 88 . 1 1 12 12 VAL H H 1 7.807 0.004 . 1 . . . . 12 VAL HN . 20062 1 89 . 1 1 12 12 VAL HA H 1 4.217 0.001 . 1 . . . . 12 VAL HA . 20062 1 90 . 1 1 12 12 VAL HB H 1 1.940 0.006 . 1 . . . . 12 VAL HB . 20062 1 91 . 1 1 12 12 VAL HG11 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 92 . 1 1 12 12 VAL HG12 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 93 . 1 1 12 12 VAL HG13 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 94 . 1 1 12 12 VAL HG21 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 95 . 1 1 12 12 VAL HG22 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 96 . 1 1 12 12 VAL HG23 H 1 0.802 0.003 . 1 . . . . 12 VAL QQG . 20062 1 97 . 1 1 13 13 THR H H 1 7.951 0.002 . 1 . . . . 13 THR HN . 20062 1 98 . 1 1 13 13 THR HA H 1 4.376 0.001 . 1 . . . . 13 THR HA . 20062 1 99 . 1 1 13 13 THR HB H 1 3.850 0.002 . 1 . . . . 13 THR HB . 20062 1 100 . 1 1 13 13 THR HG21 H 1 1.111 0.001 . 1 . . . . 13 THR QG2 . 20062 1 101 . 1 1 13 13 THR HG22 H 1 1.111 0.001 . 1 . . . . 13 THR QG2 . 20062 1 102 . 1 1 13 13 THR HG23 H 1 1.111 0.001 . 1 . . . . 13 THR QG2 . 20062 1 103 . 1 1 14 14 PRO HA H 1 4.331 0.001 . 1 . . . . 14 PRO HA . 20062 1 104 . 1 1 14 14 PRO HB2 H 1 2.027 0.002 . 2 . . . . 14 PRO HB2 . 20062 1 105 . 1 1 14 14 PRO HB3 H 1 1.893 0.001 . 2 . . . . 14 PRO HB3 . 20062 1 106 . 1 1 14 14 PRO HD2 H 1 3.783 0.001 . 2 . . . . 14 PRO HD2 . 20062 1 107 . 1 1 14 14 PRO HD3 H 1 3.611 0.001 . 2 . . . . 14 PRO HD3 . 20062 1 108 . 1 1 14 14 PRO HG2 H 1 1.805 0.001 . 1 . . . . 14 PRO QG . 20062 1 109 . 1 1 14 14 PRO HG3 H 1 1.805 0.001 . 1 . . . . 14 PRO QG . 20062 1 110 . 1 1 15 15 ARG H H 1 8.013 0.001 . 1 . . . . 15 ARG HN . 20062 1 111 . 1 1 15 15 ARG HA H 1 4.287 0.001 . 1 . . . . 15 ARG HA . 20062 1 112 . 1 1 15 15 ARG HB2 H 1 1.676 0.000 . 2 . . . . 15 ARG HB2 . 20062 1 113 . 1 1 15 15 ARG HB3 H 1 1.494 0.001 . 2 . . . . 15 ARG HB3 . 20062 1 114 . 1 1 15 15 ARG HD2 H 1 3.070 0.001 . 1 . . . . 15 ARG QD . 20062 1 115 . 1 1 15 15 ARG HD3 H 1 3.070 0.001 . 1 . . . . 15 ARG QD . 20062 1 116 . 1 1 15 15 ARG HE H 1 7.493 0.001 . 1 . . . . 15 ARG HE . 20062 1 117 . 1 1 15 15 ARG HG2 H 1 1.457 0.001 . 1 . . . . 15 ARG QG . 20062 1 118 . 1 1 15 15 ARG HG3 H 1 1.457 0.001 . 1 . . . . 15 ARG QG . 20062 1 119 . 1 1 16 16 THR H H 1 7.888 0.001 . 1 . . . . 16 THR HN . 20062 1 120 . 1 1 16 16 THR HA H 1 4.310 0.001 . 1 . . . . 16 THR HA . 20062 1 121 . 1 1 16 16 THR HB H 1 3.785 0.001 . 1 . . . . 16 THR HB . 20062 1 122 . 1 1 16 16 THR HG21 H 1 1.121 0.005 . 1 . . . . 16 THR QG2 . 20062 1 123 . 1 1 16 16 THR HG22 H 1 1.121 0.005 . 1 . . . . 16 THR QG2 . 20062 1 124 . 1 1 16 16 THR HG23 H 1 1.121 0.005 . 1 . . . . 16 THR QG2 . 20062 1 125 . 1 1 17 17 PRO HA H 1 4.188 0.001 . 1 . . . . 17 PRO HA . 20062 1 126 . 1 1 17 17 PRO HB2 H 1 2.133 0.001 . 2 . . . . 17 PRO HB2 . 20062 1 127 . 1 1 17 17 PRO HB3 H 1 1.917 0.001 . 2 . . . . 17 PRO HB3 . 20062 1 128 . 1 1 17 17 PRO HD2 H 1 3.784 0.001 . 2 . . . . 17 PRO HD2 . 20062 1 129 . 1 1 17 17 PRO HD3 H 1 3.628 0.007 . 2 . . . . 17 PRO HD3 . 20062 1 130 . 1 1 17 17 PRO HG2 H 1 1.841 0.001 . 1 . . . . 17 PRO QG . 20062 1 131 . 1 1 17 17 PRO HG3 H 1 1.841 0.001 . 1 . . . . 17 PRO QG . 20062 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 62 20062 1 1 63 20062 1 1 66 20062 1 1 67 20062 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20062 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 400 _Conformer_stat_list.Conformer_submitted_total_num 21 _Conformer_stat_list.Conformer_selection_criteria 'target function' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'minimized average structure' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20062 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'torsion angle dynamics' . . . 20062 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20062 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20062 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method . _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num . _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num . _Constraint_stat_list.NOE_sequential_tot_num . _Constraint_stat_list.NOE_medium_range_tot_num . _Constraint_stat_list.NOE_long_range_tot_num . _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num . _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 AMBP_Nov282_FIN.upl 1 $xwinnmr . . . . . . 20062 1 2 MBP_A-PDBsubmit.pdb 1 $xwinnmr . . . . . . 20062 1 3 mbpA.str 1 $xwinnmr . . . . . . 20062 1 stop_ save_