data_6650 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6650 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID . 'Study of fragments from the N-terminal region of Sticholisin protein' 'Structure analysis' 'Studies of peptide structure in SDS micelles' 6650 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'peptide-membrane interaction' 6650 1 . sticholysin 6650 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6650 _Entry.Title ; 1H Chemical Shift Assignments for fragments of Sticholysin protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-31 _Entry.Accession_date 2005-05-31 _Entry.Last_release_date . _Entry.Original_release_date . _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 ; Peptide from the N-terminal region of the Sticholisin protein have a different hemolytic activity and diverse orientation in SDS micelles ; _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 Aline Oliveira . L. . 6650 2 Eduardo Cilli . M. . 6650 3 Carlos Alvarez . . . 6650 4 Alberto Spisni . . . 6650 5 Thelma Pertinhez . A. . 6650 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . LNLS . 6650 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6650 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 144 6650 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 . . 2008-07-01 2005-05-31 update BMRB 'complete entry citation' 6650 1 . . 2007-09-26 2005-05-31 original author 'original release' 6650 stop_ save_ ############### # Citations # ############### save_ref_nmrview _Citation.Sf_category citations _Citation.Sf_framecode ref_nmrview _Citation.Entry_ID 6650 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Johnson, B. A., and Blevins, R.A. (1994), Journal of Biomolecular NMR, 4:603-614. ; _Citation.Title 'NMRView: A computer program for the visualization and analysis of NMR data' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 5 _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 603 _Citation.Page_last 614 _Citation.Year 1994 _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 Bruce Johnson . A. . 6650 1 2 Richard Blevins . A. . 6650 1 stop_ save_ save_nmrpipe_ref _Citation.Sf_category citations _Citation.Sf_framecode nmrpipe_ref _Citation.Entry_ID 6650 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMRPipe: A multidimensional spectral processong system based on UNIX pipes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 6 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _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 Frank Delaglio . . . 6650 2 2 S. Grzesiek . . . 6650 2 3 G. Vuister . W. . 6650 2 4 G. Zhu . . . 6650 2 5 J. Pfeifer . . . 6650 2 6 A. Bax . . . 6650 2 stop_ save_ save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6650 _Citation.ID 3 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16170802 _Citation.Full_citation . _Citation.Title 'Model peptides mimic the structure and function of the N-terminus of the pore-forming toxin sticholysin II' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 84 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 169 _Citation.Page_last 180 _Citation.Year 2006 _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 Fabio Casallanovo . . . 6650 3 2 Felipe Oliveira . J.F. . 6650 3 3 Fernando Souza . C. . 6650 3 4 Uris Ros . . . 6650 3 5 Yohanka Martinez . . . 6650 3 6 David Penton . . . 6650 3 7 Mayra Tejuca . . . 6650 3 8 Diana Martinez . . . 6650 3 9 Fabiola Pazos . . . 6650 3 10 Thelma Pertinhez . A. . 6650 3 11 Alberto Spisni . . . 6650 3 12 Eduardo Cilli . M. . 6650 3 13 Maria Lanio . E. . 6650 3 14 Carlos Alvarez . . . 6650 3 15 Shirley Schreier . . . 6650 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6650 _Assembly.ID 1 _Assembly.Name 'St II fragments' _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 'not present' _Assembly.Molecular_mass 3128.7 _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 'St II fragments' 1 $St_II_(1-30) . . yes native no no . . . 6650 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID hemolytic 6650 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_St_II_(1-30) _Entity.Sf_category entity _Entity.Sf_framecode St_II_(1-30) _Entity.Entry_ID 6650 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'St II (1-30) - synthetic fragment encompassing residues 1 to 30 of Sticholysin 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 ; ALAGTIIAGASLTFQVLDKV LEELGKVSRK ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3128.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 16630 . stnIIY111N . . . . . 100.00 175 100.00 100.00 1.23e-09 . . . . 6650 1 2 no PDB 1GWY . "Crystal Structure Of The Water-Soluble State Of The Pore- Forming Cytolysin Sticholysin Ii" . . . . . 100.00 175 100.00 100.00 1.14e-09 . . . . 6650 1 3 no PDB 1O71 . "Crystal Structure Of The Water-Soluble State Of The Pore-Forming Cytolysin Sticholysin Ii Complexed With Glycerol" . . . . . 100.00 175 100.00 100.00 1.14e-09 . . . . 6650 1 4 no PDB 1O72 . "Crystal Structure Of The Water-soluble State Of The Pore-forming Cytolysin Sticholysin Ii Complexed With Phosphorylcholine" . . . . . 100.00 175 100.00 100.00 1.14e-09 . . . . 6650 1 5 no PDB 2L2B . "Structure Of Stnii-Y111n, A Mutant Of The Sea Anemone Actinoporin Sticholysin Ii" . . . . . 100.00 175 100.00 100.00 1.23e-09 . . . . 6650 1 6 no EMBL CAC20912 . "sticholysin II [Stichodactyla helianthus]" . . . . . 100.00 175 100.00 100.00 1.14e-09 . . . . 6650 1 7 no SP P07845 . "RecName: Full=Sticholysin-2; Short=STCH2; AltName: Full=Cytolysin III; AltName: Full=Cytolysin St II; AltName: Full=Cytotoxin; " . . . . . 100.00 175 100.00 100.00 1.14e-09 . . . . 6650 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID hemolytic 6650 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 . ALA . 6650 1 2 . LEU . 6650 1 3 . ALA . 6650 1 4 . GLY . 6650 1 5 . THR . 6650 1 6 . ILE . 6650 1 7 . ILE . 6650 1 8 . ALA . 6650 1 9 . GLY . 6650 1 10 . ALA . 6650 1 11 . SER . 6650 1 12 . LEU . 6650 1 13 . THR . 6650 1 14 . PHE . 6650 1 15 . GLN . 6650 1 16 . VAL . 6650 1 17 . LEU . 6650 1 18 . ASP . 6650 1 19 . LYS . 6650 1 20 . VAL . 6650 1 21 . LEU . 6650 1 22 . GLU . 6650 1 23 . GLU . 6650 1 24 . LEU . 6650 1 25 . GLY . 6650 1 26 . LYS . 6650 1 27 . VAL . 6650 1 28 . SER . 6650 1 29 . ARG . 6650 1 30 . LYS . 6650 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 . ALA 1 1 6650 1 . LEU 2 2 6650 1 . ALA 3 3 6650 1 . GLY 4 4 6650 1 . THR 5 5 6650 1 . ILE 6 6 6650 1 . ILE 7 7 6650 1 . ALA 8 8 6650 1 . GLY 9 9 6650 1 . ALA 10 10 6650 1 . SER 11 11 6650 1 . LEU 12 12 6650 1 . THR 13 13 6650 1 . PHE 14 14 6650 1 . GLN 15 15 6650 1 . VAL 16 16 6650 1 . LEU 17 17 6650 1 . ASP 18 18 6650 1 . LYS 19 19 6650 1 . VAL 20 20 6650 1 . LEU 21 21 6650 1 . GLU 22 22 6650 1 . GLU 23 23 6650 1 . LEU 24 24 6650 1 . GLY 25 25 6650 1 . LYS 26 26 6650 1 . VAL 27 27 6650 1 . SER 28 28 6650 1 . ARG 29 29 6650 1 . LYS 30 30 6650 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 6650 _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 $St_II_(1-30) . 6123 organism . 'Stichodactyla helianthus' 'Stichodactyla helianthus' . . Eukaryota Metazoa Stichodactyla helianthus . . . . . . . . . . . . . . . . . . . . . 6650 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 6650 _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 $St_II_(1-30) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6650 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6650 _Sample.ID 1 _Sample.Type micelle _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 'St II (1-30)' . 1 $assembly 1 $St_II_(1-30) . protein 1 . . mM . . . . 6650 1 2 SDS . . . . . . lipid 100 . . mM . . . . 6650 1 stop_ save_ ####################### # Sample conditions # ####################### save_SDS _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode SDS _Sample_condition_list.Entry_ID 6650 _Sample_condition_list.ID 1 _Sample_condition_list.Details '100 mM of SDS' 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 4.0 0.5 pH 6650 1 temperature 293 0.5 K 6650 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6650 _Software.ID 1 _Software.Name NMRView _Software.Version 5.0 _Software.Details 'program for the visualization and analysis of NMR datasets' loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 1 $ref_nmrview 6650 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6650 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details 'Fourier processing of spectra' loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $nmrpipe_ref 6650 2 stop_ save_ save_dyana _Software.Sf_category software _Software.Sf_framecode dyana _Software.Entry_ID 6650 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Dynamics Algorithm for Nmr Applications' save_ save_insight _Software.Sf_category software _Software.Sf_framecode insight _Software.Entry_ID 6650 _Software.ID 4 _Software.Name InsightII _Software.Version 2000 _Software.Details 'graphical interface' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Inc.' . http://www.accelrys.com/products/insight/index.html 6650 4 stop_ save_ save_procheck _Software.Sf_category software _Software.Sf_framecode procheck _Software.Entry_ID 6650 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version 3.4 _Software.Details 'Program to analyse ensembles of protein structures solved by NMR' save_ save_discover _Software.Sf_category software _Software.Sf_framecode discover _Software.Entry_ID 6650 _Software.ID 6 _Software.Name DISCOVER _Software.Version 2.98 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6650 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6650 _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 1H-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $SDS . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6650 1 2 1H-NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $SDS . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6650 1 3 1H-GMQCOSY no . . . . . . . . . . 1 $sample_1 . . . 1 $SDS . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6650 1 stop_ save_ save_1H-TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H-TOCSY _NMR_spec_expt.Entry_ID 6650 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H-TOCSY _NMR_spec_expt.Type . _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 $500MHz_spectrometer _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 . save_ save_1H-NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H-NOESY _NMR_spec_expt.Entry_ID 6650 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 1H-NOESY _NMR_spec_expt.Type . _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 $500MHz_spectrometer _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 . save_ save_1H-GMQCOSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H-GMQCOSY _NMR_spec_expt.Entry_ID 6650 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 1H-GMQCOSY _NMR_spec_expt.Type . _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 $500MHz_spectrometer _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 6650 _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 1.0 . . . . . . . . . 6650 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_st2(1-30)_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode st2(1-30)_list _Assigned_chem_shift_list.Entry_ID 6650 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $SDS _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $DSS _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 1H-TOCSY 1 $sample_1 isotropic 6650 1 2 1H-NOESY 1 $sample_1 isotropic 6650 1 3 1H-GMQCOSY 1 $sample_1 isotropic 6650 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 ALA HA H 1 4.187 0.02 . 1 . . . . 1 ALA HA . 6650 1 2 . 1 1 2 2 LEU H H 1 8.497 0.02 . 1 . . . . 2 LEU HN . 6650 1 3 . 1 1 2 2 LEU HA H 1 4.294 0.02 . 1 . . . . 2 LEU HA . 6650 1 4 . 1 1 2 2 LEU HB2 H 1 1.762 0.02 . 2 . . . . 2 LEU HB2 . 6650 1 5 . 1 1 2 2 LEU HG H 1 1.704 0.02 . 1 . . . . 2 LEU HG . 6650 1 6 . 1 1 2 2 LEU HD11 H 1 0.970 0.02 . 2 . . . . 2 LEU HD1 . 6650 1 7 . 1 1 2 2 LEU HD12 H 1 0.970 0.02 . 2 . . . . 2 LEU HD1 . 6650 1 8 . 1 1 2 2 LEU HD13 H 1 0.970 0.02 . 2 . . . . 2 LEU HD1 . 6650 1 9 . 1 1 2 2 LEU HD21 H 1 0.949 0.02 . 2 . . . . 2 LEU HD2 . 6650 1 10 . 1 1 2 2 LEU HD22 H 1 0.949 0.02 . 2 . . . . 2 LEU HD2 . 6650 1 11 . 1 1 2 2 LEU HD23 H 1 0.949 0.02 . 2 . . . . 2 LEU HD2 . 6650 1 12 . 1 1 3 3 ALA H H 1 8.470 0.02 . 1 . . . . 3 ALA HN . 6650 1 13 . 1 1 3 3 ALA HA H 1 4.165 0.02 . 1 . . . . 3 ALA HA . 6650 1 14 . 1 1 3 3 ALA HB1 H 1 1.457 0.02 . 1 . . . . 3 ALA HB1 . 6650 1 15 . 1 1 3 3 ALA HB2 H 1 1.457 0.02 . 1 . . . . 3 ALA HB1 . 6650 1 16 . 1 1 3 3 ALA HB3 H 1 1.457 0.02 . 1 . . . . 3 ALA HB1 . 6650 1 17 . 1 1 4 4 GLY H H 1 8.244 0.02 . 1 . . . . 4 GLY HN . 6650 1 18 . 1 1 4 4 GLY HA2 H 1 3.897 0.02 . 2 . . . . 4 GLY HA1 . 6650 1 19 . 1 1 4 4 GLY HA3 H 1 4.060 0.02 . 2 . . . . 4 GLY HA2 . 6650 1 20 . 1 1 5 5 THR H H 1 7.858 0.02 . 1 . . . . 5 THR HN . 6650 1 21 . 1 1 5 5 THR HA H 1 4.117 0.02 . 1 . . . . 5 THR HA . 6650 1 22 . 1 1 5 5 THR HB H 1 4.284 0.02 . 1 . . . . 5 THR HB . 6650 1 23 . 1 1 5 5 THR HG21 H 1 1.228 0.02 . 1 . . . . 5 THR HG2 . 6650 1 24 . 1 1 5 5 THR HG22 H 1 1.228 0.02 . 1 . . . . 5 THR HG2 . 6650 1 25 . 1 1 5 5 THR HG23 H 1 1.228 0.02 . 1 . . . . 5 THR HG2 . 6650 1 26 . 1 1 6 6 ILE H H 1 8.173 0.02 . 1 . . . . 6 ILE HN . 6650 1 27 . 1 1 6 6 ILE HA H 1 3.896 0.02 . 1 . . . . 6 ILE HA . 6650 1 28 . 1 1 6 6 ILE HB H 1 2.043 0.02 . 1 . . . . 6 ILE HB . 6650 1 29 . 1 1 6 6 ILE HG12 H 1 0.909 0.02 . 1 . . . . 6 ILE HG11 . 6650 1 30 . 1 1 6 6 ILE HG13 H 1 1.190 0.02 . 1 . . . . 6 ILE HG12 . 6650 1 31 . 1 1 6 6 ILE HD11 H 1 0.768 0.02 . 1 . . . . 6 ILE HD1 . 6650 1 32 . 1 1 6 6 ILE HD12 H 1 0.768 0.02 . 1 . . . . 6 ILE HD1 . 6650 1 33 . 1 1 6 6 ILE HD13 H 1 0.768 0.02 . 1 . . . . 6 ILE HD1 . 6650 1 34 . 1 1 7 7 ILE H H 1 7.939 0.02 . 1 . . . . 7 ILE HN . 6650 1 35 . 1 1 7 7 ILE HA H 1 3.850 0.02 . 1 . . . . 7 ILE HA . 6650 1 36 . 1 1 7 7 ILE HB H 1 1.896 0.02 . 1 . . . . 7 ILE HB . 6650 1 37 . 1 1 7 7 ILE HG12 H 1 1.633 0.02 . 1 . . . . 7 ILE HG12 . 6650 1 38 . 1 1 7 7 ILE HG21 H 1 0.942 0.02 . 1 . . . . 7 ILE HG2 . 6650 1 39 . 1 1 7 7 ILE HG22 H 1 0.942 0.02 . 1 . . . . 7 ILE HG2 . 6650 1 40 . 1 1 7 7 ILE HG23 H 1 0.942 0.02 . 1 . . . . 7 ILE HG2 . 6650 1 41 . 1 1 7 7 ILE HD11 H 1 0.877 0.02 . 1 . . . . 7 ILE HD1 . 6650 1 42 . 1 1 7 7 ILE HD12 H 1 0.877 0.02 . 1 . . . . 7 ILE HD1 . 6650 1 43 . 1 1 7 7 ILE HD13 H 1 0.877 0.02 . 1 . . . . 7 ILE HD1 . 6650 1 44 . 1 1 8 8 ALA H H 1 7.948 0.02 . 1 . . . . 8 ALA HN . 6650 1 45 . 1 1 8 8 ALA HA H 1 4.210 0.02 . 1 . . . . 8 ALA HA . 6650 1 46 . 1 1 8 8 ALA HB1 H 1 1.457 0.02 . 1 . . . . 8 ALA HB1 . 6650 1 47 . 1 1 8 8 ALA HB2 H 1 1.457 0.02 . 1 . . . . 8 ALA HB1 . 6650 1 48 . 1 1 8 8 ALA HB3 H 1 1.457 0.02 . 1 . . . . 8 ALA HB1 . 6650 1 49 . 1 1 9 9 GLY H H 1 8.022 0.02 . 1 . . . . 9 GLY HN . 6650 1 50 . 1 1 9 9 GLY HA2 H 1 4.045 0.02 . 2 . . . . 9 GLY HA1 . 6650 1 51 . 1 1 9 9 GLY HA3 H 1 3.824 0.02 . 2 . . . . 9 GLY HA2 . 6650 1 52 . 1 1 10 10 ALA H H 1 7.914 0.02 . 1 . . . . 10 ALA HN . 6650 1 53 . 1 1 10 10 ALA HA H 1 4.343 0.02 . 1 . . . . 10 ALA HA . 6650 1 54 . 1 1 10 10 ALA HB1 H 1 1.480 0.02 . 1 . . . . 10 ALA HB1 . 6650 1 55 . 1 1 10 10 ALA HB2 H 1 1.480 0.02 . 1 . . . . 10 ALA HB1 . 6650 1 56 . 1 1 10 10 ALA HB3 H 1 1.480 0.02 . 1 . . . . 10 ALA HB1 . 6650 1 57 . 1 1 11 11 SER H H 1 8.213 0.02 . 1 . . . . 11 SER HN . 6650 1 58 . 1 1 11 11 SER HA H 1 4.411 0.02 . 1 . . . . 11 SER HA . 6650 1 59 . 1 1 11 11 SER HB2 H 1 3.903 0.02 . 2 . . . . 11 SER HB2 . 6650 1 60 . 1 1 12 12 LEU H H 1 8.012 0.02 . 1 . . . . 12 LEU HN . 6650 1 61 . 1 1 12 12 LEU HA H 1 4.318 0.02 . 1 . . . . 12 LEU HA . 6650 1 62 . 1 1 12 12 LEU HB2 H 1 1.407 0.02 . 2 . . . . 12 LEU HB1 . 6650 1 63 . 1 1 12 12 LEU HB3 H 1 1.544 0.02 . 2 . . . . 12 LEU HB2 . 6650 1 64 . 1 1 12 12 LEU HG H 1 1.695 0.02 . 1 . . . . 12 LEU HG . 6650 1 65 . 1 1 13 13 THR H H 1 7.889 0.02 . 1 . . . . 13 THR HN . 6650 1 66 . 1 1 13 13 THR HA H 1 4.213 0.02 . 1 . . . . 13 THR HA . 6650 1 67 . 1 1 13 13 THR HB H 1 4.117 0.02 . 1 . . . . 13 THR HB . 6650 1 68 . 1 1 13 13 THR HG21 H 1 1.130 0.02 . 1 . . . . 13 THR HG2 . 6650 1 69 . 1 1 13 13 THR HG22 H 1 1.130 0.02 . 1 . . . . 13 THR HG2 . 6650 1 70 . 1 1 13 13 THR HG23 H 1 1.130 0.02 . 1 . . . . 13 THR HG2 . 6650 1 71 . 1 1 14 14 PHE H H 1 8.143 0.02 . 1 . . . . 14 PHE HN . 6650 1 72 . 1 1 14 14 PHE HA H 1 4.503 0.02 . 1 . . . . 14 PHE HA . 6650 1 73 . 1 1 14 14 PHE HB2 H 1 3.308 0.02 . 2 . . . . 14 PHE HB1 . 6650 1 74 . 1 1 14 14 PHE HB3 H 1 3.236 0.02 . 2 . . . . 14 PHE HB2 . 6650 1 75 . 1 1 14 14 PHE HD1 H 1 7.272 0.02 . 3 . . . . 14 PHE HD1 . 6650 1 76 . 1 1 14 14 PHE HE1 H 1 7.226 0.02 . 3 . . . . 14 PHE HE1 . 6650 1 77 . 1 1 15 15 GLN H H 1 8.140 0.02 . 1 . . . . 15 GLN HN . 6650 1 78 . 1 1 15 15 GLN HA H 1 4.114 0.02 . 1 . . . . 15 GLN HA . 6650 1 79 . 1 1 15 15 GLN HB2 H 1 2.151 0.02 . 2 . . . . 15 GLN HB2 . 6650 1 80 . 1 1 15 15 GLN HG2 H 1 2.444 0.02 . 2 . . . . 15 GLN HG2 . 6650 1 81 . 1 1 15 15 GLN HE21 H 1 6.859 0.02 . 2 . . . . 15 GLN HE21 . 6650 1 82 . 1 1 15 15 GLN HE22 H 1 6.484 0.02 . 2 . . . . 15 GLN HE22 . 6650 1 83 . 1 1 16 16 VAL H H 1 8.206 0.02 . 1 . . . . 16 VAL HN . 6650 1 84 . 1 1 16 16 VAL HA H 1 3.754 0.02 . 1 . . . . 16 VAL HA . 6650 1 85 . 1 1 16 16 VAL HB H 1 2.265 0.02 . 1 . . . . 16 VAL HB . 6650 1 86 . 1 1 16 16 VAL HG11 H 1 0.939 0.02 . 2 . . . . 16 VAL HG1 . 6650 1 87 . 1 1 16 16 VAL HG12 H 1 0.939 0.02 . 2 . . . . 16 VAL HG1 . 6650 1 88 . 1 1 16 16 VAL HG13 H 1 0.939 0.02 . 2 . . . . 16 VAL HG1 . 6650 1 89 . 1 1 16 16 VAL HG21 H 1 1.097 0.02 . 2 . . . . 16 VAL HG2 . 6650 1 90 . 1 1 16 16 VAL HG22 H 1 1.097 0.02 . 2 . . . . 16 VAL HG2 . 6650 1 91 . 1 1 16 16 VAL HG23 H 1 1.097 0.02 . 2 . . . . 16 VAL HG2 . 6650 1 92 . 1 1 17 17 LEU H H 1 7.957 0.02 . 1 . . . . 17 LEU HN . 6650 1 93 . 1 1 17 17 LEU HA H 1 3.940 0.02 . 1 . . . . 17 LEU HA . 6650 1 94 . 1 1 17 17 LEU HB2 H 1 1.703 0.02 . 2 . . . . 17 LEU HB2 . 6650 1 95 . 1 1 17 17 LEU HG H 1 1.759 0.02 . 1 . . . . 17 LEU HG . 6650 1 96 . 1 1 17 17 LEU HD11 H 1 0.913 0.02 . 2 . . . . 17 LEU HD1 . 6650 1 97 . 1 1 17 17 LEU HD12 H 1 0.913 0.02 . 2 . . . . 17 LEU HD1 . 6650 1 98 . 1 1 17 17 LEU HD13 H 1 0.913 0.02 . 2 . . . . 17 LEU HD1 . 6650 1 99 . 1 1 18 18 ASP H H 1 8.502 0.02 . 1 . . . . 18 ASP HN . 6650 1 100 . 1 1 18 18 ASP HA H 1 4.412 0.02 . 1 . . . . 18 ASP HA . 6650 1 101 . 1 1 18 18 ASP HB2 H 1 2.854 0.02 . 2 . . . . 18 ASP HB1 . 6650 1 102 . 1 1 18 18 ASP HB3 H 1 2.961 0.02 . 2 . . . . 18 ASP HB2 . 6650 1 103 . 1 1 19 19 LYS H H 1 7.644 0.02 . 1 . . . . 19 LYS HN . 6650 1 104 . 1 1 19 19 LYS HA H 1 4.166 0.02 . 1 . . . . 19 LYS HA . 6650 1 105 . 1 1 19 19 LYS HB2 H 1 2.090 0.02 . 2 . . . . 19 LYS HB2 . 6650 1 106 . 1 1 19 19 LYS HG2 H 1 2.005 0.02 . 2 . . . . 19 LYS HG2 . 6650 1 107 . 1 1 19 19 LYS HD2 H 1 1.760 0.02 . 2 . . . . 19 LYS HD2 . 6650 1 108 . 1 1 19 19 LYS HE2 H 1 2.997 0.02 . 2 . . . . 19 LYS HE2 . 6650 1 109 . 1 1 20 20 VAL H H 1 8.124 0.02 . 1 . . . . 20 VAL HN . 6650 1 110 . 1 1 20 20 VAL HA H 1 3.544 0.02 . 1 . . . . 20 VAL HA . 6650 1 111 . 1 1 20 20 VAL HB H 1 2.364 0.02 . 1 . . . . 20 VAL HB . 6650 1 112 . 1 1 20 20 VAL HG11 H 1 0.924 0.02 . 2 . . . . 20 VAL HG1 . 6650 1 113 . 1 1 20 20 VAL HG12 H 1 0.924 0.02 . 2 . . . . 20 VAL HG1 . 6650 1 114 . 1 1 20 20 VAL HG13 H 1 0.924 0.02 . 2 . . . . 20 VAL HG1 . 6650 1 115 . 1 1 20 20 VAL HG21 H 1 1.067 0.02 . 2 . . . . 20 VAL HG2 . 6650 1 116 . 1 1 20 20 VAL HG22 H 1 1.067 0.02 . 2 . . . . 20 VAL HG2 . 6650 1 117 . 1 1 20 20 VAL HG23 H 1 1.067 0.02 . 2 . . . . 20 VAL HG2 . 6650 1 118 . 1 1 21 21 LEU H H 1 8.462 0.02 . 1 . . . . 21 LEU HN . 6650 1 119 . 1 1 21 21 LEU HA H 1 3.997 0.02 . 1 . . . . 21 LEU HA . 6650 1 120 . 1 1 21 21 LEU HB2 H 1 1.891 0.02 . 2 . . . . 21 LEU HB1 . 6650 1 121 . 1 1 21 21 LEU HB3 H 1 1.930 0.02 . 2 . . . . 21 LEU HB2 . 6650 1 122 . 1 1 21 21 LEU HG H 1 1.615 0.02 . 1 . . . . 21 LEU HG . 6650 1 123 . 1 1 21 21 LEU HD11 H 1 0.885 0.02 . 2 . . . . 21 LEU HD1 . 6650 1 124 . 1 1 21 21 LEU HD12 H 1 0.885 0.02 . 2 . . . . 21 LEU HD1 . 6650 1 125 . 1 1 21 21 LEU HD13 H 1 0.885 0.02 . 2 . . . . 21 LEU HD1 . 6650 1 126 . 1 1 22 22 GLU H H 1 7.992 0.02 . 1 . . . . 22 GLU HN . 6650 1 127 . 1 1 22 22 GLU HA H 1 4.275 0.02 . 1 . . . . 22 GLU HA . 6650 1 128 . 1 1 22 22 GLU HB2 H 1 2.173 0.02 . 2 . . . . 22 GLU HB1 . 6650 1 129 . 1 1 22 22 GLU HB3 H 1 2.229 0.02 . 2 . . . . 22 GLU HB2 . 6650 1 130 . 1 1 22 22 GLU HG2 H 1 2.441 0.02 . 2 . . . . 22 GLU HG1 . 6650 1 131 . 1 1 22 22 GLU HG3 H 1 2.656 0.02 . 2 . . . . 22 GLU HG2 . 6650 1 132 . 1 1 23 23 GLU H H 1 8.411 0.02 . 1 . . . . 23 GLU HN . 6650 1 133 . 1 1 23 23 GLU HA H 1 4.107 0.02 . 1 . . . . 23 GLU HA . 6650 1 134 . 1 1 23 23 GLU HB2 H 1 2.157 0.02 . 2 . . . . 23 GLU HB2 . 6650 1 135 . 1 1 23 23 GLU HG2 H 1 2.448 0.02 . 1 . . . . 23 GLU HG1 . 6650 1 136 . 1 1 23 23 GLU HG3 H 1 2.448 0.02 . 1 . . . . 23 GLU HG2 . 6650 1 137 . 1 1 24 24 LEU H H 1 8.084 0.02 . 1 . . . . 24 LEU HN . 6650 1 138 . 1 1 24 24 LEU HA H 1 4.084 0.02 . 1 . . . . 24 LEU HA . 6650 1 139 . 1 1 24 24 LEU HB2 H 1 1.895 0.02 . 2 . . . . 24 LEU HB2 . 6650 1 140 . 1 1 24 24 LEU HG H 1 1.583 0.02 . 1 . . . . 24 LEU HG . 6650 1 141 . 1 1 24 24 LEU HD11 H 1 0.874 0.02 . 2 . . . . 24 LEU HD1 . 6650 1 142 . 1 1 24 24 LEU HD12 H 1 0.874 0.02 . 2 . . . . 24 LEU HD1 . 6650 1 143 . 1 1 24 24 LEU HD13 H 1 0.874 0.02 . 2 . . . . 24 LEU HD1 . 6650 1 144 . 1 1 25 25 GLY H H 1 8.123 0.02 . 1 . . . . 25 GLY HN . 6650 1 145 . 1 1 25 25 GLY HA2 H 1 3.926 0.02 . 2 . . . . 25 GLY HA2 . 6650 1 146 . 1 1 26 26 LYS H H 1 7.704 0.02 . 1 . . . . 26 LYS HN . 6650 1 147 . 1 1 26 26 LYS HA H 1 4.249 0.02 . 1 . . . . 26 LYS HA . 6650 1 148 . 1 1 26 26 LYS HB2 H 1 1.992 0.02 . 2 . . . . 26 LYS HB2 . 6650 1 149 . 1 1 26 26 LYS HG2 H 1 1.433 0.02 . 2 . . . . 26 LYS HG2 . 6650 1 150 . 1 1 26 26 LYS HD2 H 1 1.716 0.02 . 2 . . . . 26 LYS HD2 . 6650 1 151 . 1 1 26 26 LYS HE2 H 1 2.971 0.02 . 2 . . . . 26 LYS HE1 . 6650 1 152 . 1 1 26 26 LYS HE3 H 1 3.209 0.02 . 2 . . . . 26 LYS HE2 . 6650 1 153 . 1 1 27 27 VAL H H 1 7.605 0.02 . 1 . . . . 27 VAL HN . 6650 1 154 . 1 1 27 27 VAL HA H 1 4.155 0.02 . 1 . . . . 27 VAL HA . 6650 1 155 . 1 1 27 27 VAL HB H 1 2.276 0.02 . 1 . . . . 27 VAL HB . 6650 1 156 . 1 1 27 27 VAL HG11 H 1 0.991 0.02 . 2 . . . . 27 VAL HG1 . 6650 1 157 . 1 1 27 27 VAL HG12 H 1 0.991 0.02 . 2 . . . . 27 VAL HG1 . 6650 1 158 . 1 1 27 27 VAL HG13 H 1 0.991 0.02 . 2 . . . . 27 VAL HG1 . 6650 1 159 . 1 1 27 27 VAL HG21 H 1 1.058 0.02 . 2 . . . . 27 VAL HG2 . 6650 1 160 . 1 1 27 27 VAL HG22 H 1 1.058 0.02 . 2 . . . . 27 VAL HG2 . 6650 1 161 . 1 1 27 27 VAL HG23 H 1 1.058 0.02 . 2 . . . . 27 VAL HG2 . 6650 1 162 . 1 1 28 28 SER H H 1 8.022 0.02 . 1 . . . . 28 SER HN . 6650 1 163 . 1 1 28 28 SER HA H 1 4.484 0.02 . 1 . . . . 28 SER HA . 6650 1 164 . 1 1 28 28 SER HB2 H 1 3.860 0.02 . 2 . . . . 28 SER HB1 . 6650 1 165 . 1 1 28 28 SER HB3 H 1 3.964 0.02 . 2 . . . . 28 SER HB2 . 6650 1 166 . 1 1 29 29 ARG H H 1 8.221 0.02 . 1 . . . . 29 ARG HN . 6650 1 167 . 1 1 29 29 ARG HA H 1 4.321 0.02 . 1 . . . . 29 ARG HA . 6650 1 168 . 1 1 29 29 ARG HB2 H 1 1.885 0.02 . 2 . . . . 29 ARG HB1 . 6650 1 169 . 1 1 29 29 ARG HB3 H 1 1.984 0.02 . 2 . . . . 29 ARG HB2 . 6650 1 170 . 1 1 29 29 ARG HG2 H 1 1.748 0.02 . 2 . . . . 29 ARG HG2 . 6650 1 171 . 1 1 29 29 ARG HD2 H 1 3.221 0.02 . 2 . . . . 29 ARG HD2 . 6650 1 172 . 1 1 29 29 ARG HE H 1 7.113 0.02 . 1 . . . . 29 ARG HE . 6650 1 173 . 1 1 30 30 LYS H H 1 8.079 0.02 . 1 . . . . 30 LYS HN . 6650 1 174 . 1 1 30 30 LYS HA H 1 4.200 0.02 . 1 . . . . 30 LYS HA . 6650 1 175 . 1 1 30 30 LYS HB2 H 1 1.798 0.02 . 2 . . . . 30 LYS HB2 . 6650 1 176 . 1 1 30 30 LYS HG2 H 1 1.479 0.02 . 2 . . . . 30 LYS HG1 . 6650 1 177 . 1 1 30 30 LYS HG3 H 1 1.702 0.02 . 2 . . . . 30 LYS HG2 . 6650 1 178 . 1 1 30 30 LYS HD2 H 1 1.881 0.02 . 2 . . . . 30 LYS HD2 . 6650 1 179 . 1 1 30 30 LYS HE2 H 1 3.005 0.02 . 2 . . . . 30 LYS HE2 . 6650 1 180 . 1 1 30 30 LYS HZ1 H 1 7.354 0.02 . 1 . . . . 30 LYS HZ1 . 6650 1 181 . 1 1 30 30 LYS HZ2 H 1 7.354 0.02 . 1 . . . . 30 LYS HZ1 . 6650 1 182 . 1 1 30 30 LYS HZ3 H 1 7.354 0.02 . 1 . . . . 30 LYS HZ1 . 6650 1 stop_ save_