data_6040 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6040 _Entry.Title ; SP-B C-terminal peptide in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-12-11 _Entry.Accession_date 2003-12-11 _Entry.Last_release_date 2005-01-14 _Entry.Original_release_date 2005-01-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 V. Booth . . . 6040 2 A. Waring . J. . 6040 3 F. Walther . J. . 6040 4 K. Keough . M.W. . 6040 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6040 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 118 6040 '15N chemical shifts' 6 6040 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-01-14 2003-12-11 original author . 6040 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6040 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15568810 _Citation.Full_citation . _Citation.Title ; NMR structures of the C-terminal segment of surfactant protein B in detergent micelles and hexafluoro-2-propanol. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 48 _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 15187 _Citation.Page_last 15194 _Citation.Year 2004 _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 V. Booth . . . 6040 1 2 A. Waring . J. . 6040 1 3 F. Walther . J. . 6040 1 4 K. Keough . M.W. . 6040 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID lung 6040 1 surfactant 6040 1 SP-B 6040 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SP-B _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SP-B _Assembly.Entry_ID 6040 _Assembly.ID 1 _Assembly.Name 'Pulmonary surfactant-associated protein B' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6040 1 stop_ 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 'Pulmonary surfactant-associated protein B' 1 $SP-B . . . native . . . . . 6040 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1RG3 . . . . . . 6040 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Pulmonary surfactant-associated protein B' system 6040 1 'Pulmonary surfactant-associated protein B' abbreviation 6040 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SP-B _Entity.Sf_category entity _Entity.Sf_framecode SP-B _Entity.Entry_ID 6040 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Pulmonary surfactant-associated protein B' _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 GRMLPQLVCRLVLRCS _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 18809 . SP-B_C-terminal . . . . . 100.00 22 100.00 100.00 5.40e-01 . . . . 6040 1 2 no BMRB 6741 . SP-B . . . . . 100.00 34 100.00 100.00 8.21e-01 . . . . 6040 1 3 no PDB 1RG3 . "Sp-B C-Terminal Peptide In Sds Micelles" . . . . . 100.00 16 100.00 100.00 8.23e-01 . . . . 6040 1 4 no PDB 1RG4 . "Sp-B C-Terminal Peptide In Organic Solvent (Hfip)" . . . . . 100.00 16 100.00 100.00 8.23e-01 . . . . 6040 1 5 no PDB 1SSZ . "Conformational Mapping Of Mini-B: An N-TerminalC-Terminal Construct Of Surfactant Protein B Using 13c-Enhanced Fourier Transfor" . . . . . 100.00 34 100.00 100.00 8.21e-01 . . . . 6040 1 6 no PDB 2DWF . "Nmr Structure Of Mini-B, An N-Terminal- C-Terminal Construct From Human Surfactant Protein B (Sp-B), In Sodium Dodecyl Sulfate " . . . . . 100.00 34 100.00 100.00 8.21e-01 . . . . 6040 1 7 no PDB 2JOU . "Nmr Structure Of Mini-B, An N-Terminal- C-Terminal Construct From Human Surfactant Protein-B (Sp-B), In Hexafluoroisopropanol (" . . . . . 100.00 34 100.00 100.00 8.21e-01 . . . . 6040 1 8 no PDB 2M0H . "Sp-b C-terminal (residues 59-80) Peptide In Methanol" . . . . . 100.00 22 100.00 100.00 5.40e-01 . . . . 6040 1 9 no DBJ BAG37452 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 381 100.00 100.00 2.40e+00 . . . . 6040 1 10 no DBJ BAG64767 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 349 100.00 100.00 2.55e+00 . . . . 6040 1 11 no GB AAA36628 . "sufactant apoprotein 18 precursor, partial [Homo sapiens]" . . . . . 100.00 243 100.00 100.00 1.95e+00 . . . . 6040 1 12 no GB AAA60212 . "pulmonary surfactant-associated protein SP-B [Homo sapiens]" . . . . . 100.00 381 100.00 100.00 2.40e+00 . . . . 6040 1 13 no GB AAA88099 . "pulmonary surfactant-associated proteolipid protein, partial [Homo sapiens]" . . . . . 100.00 286 100.00 100.00 2.37e+00 . . . . 6040 1 14 no GB AAB59541 . "pulmonary surfactant-associated protein SP-B [Homo sapiens]" . . . . . 100.00 381 100.00 100.00 2.49e+00 . . . . 6040 1 15 no GB AAH32785 . "Surfactant protein B [Homo sapiens]" . . . . . 100.00 381 100.00 100.00 2.40e+00 . . . . 6040 1 16 no REF NP_000533 . "pulmonary surfactant-associated protein B precursor [Homo sapiens]" . . . . . 100.00 393 100.00 100.00 2.50e+00 . . . . 6040 1 17 no REF NP_942140 . "pulmonary surfactant-associated protein B precursor [Homo sapiens]" . . . . . 100.00 393 100.00 100.00 2.50e+00 . . . . 6040 1 18 no REF XP_003816622 . "PREDICTED: pulmonary surfactant-associated protein B [Pan paniscus]" . . . . . 100.00 393 100.00 100.00 2.55e+00 . . . . 6040 1 19 no REF XP_003816624 . "PREDICTED: pulmonary surfactant-associated protein B [Pan paniscus]" . . . . . 100.00 393 100.00 100.00 2.55e+00 . . . . 6040 1 20 no REF XP_005264544 . "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Homo sapiens]" . . . . . 100.00 393 100.00 100.00 2.50e+00 . . . . 6040 1 21 no SP P07988 . "RecName: Full=Pulmonary surfactant-associated protein B; Short=SP-B; AltName: Full=18 kDa pulmonary-surfactant protein; AltName" . . . . . 100.00 381 100.00 100.00 2.40e+00 . . . . 6040 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Pulmonary surfactant-associated protein B' common 6040 1 'Pulmonary surfactant-associated protein B' abbreviation 6040 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 63 GLY . 6040 1 2 64 ARG . 6040 1 3 65 MET . 6040 1 4 66 LEU . 6040 1 5 67 PRO . 6040 1 6 68 GLN . 6040 1 7 69 LEU . 6040 1 8 70 VAL . 6040 1 9 71 CYS . 6040 1 10 72 ARG . 6040 1 11 73 LEU . 6040 1 12 74 VAL . 6040 1 13 75 LEU . 6040 1 14 76 ARG . 6040 1 15 77 CYS . 6040 1 16 78 SER . 6040 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 . GLY 1 1 6040 1 . ARG 2 2 6040 1 . MET 3 3 6040 1 . LEU 4 4 6040 1 . PRO 5 5 6040 1 . GLN 6 6 6040 1 . LEU 7 7 6040 1 . VAL 8 8 6040 1 . CYS 9 9 6040 1 . ARG 10 10 6040 1 . LEU 11 11 6040 1 . VAL 12 12 6040 1 . LEU 13 13 6040 1 . ARG 14 14 6040 1 . CYS 15 15 6040 1 . SER 16 16 6040 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 6040 _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 $SP-B . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6040 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 6040 _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 $SP-B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6040 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6040 _Sample.ID 1 _Sample.Type micelles _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 'Pulmonary surfactant-associated protein B' '[15N]-Leu, Val' . . 1 $SP-B . . 2 . . mM . . . . 6040 1 2 'sodium dodecyl sulfate' [U-2H] . . . . . . 200 . . mM . . . . 6040 1 3 DSS . . . . . . . 2 . . mM . . . . 6040 1 4 H2O . . . . . . . 90 . . % . . . . 6040 1 5 D2O . . . . . . . 10 . . % . . . . 6040 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6040 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.9 . n/a 6040 1 temperature 298 . K 6040 1 'ionic strength' 0 . M 6040 1 pressure 1 . atm 6040 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6040 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.2 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6040 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6040 _Software.ID 2 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details Johnson loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6040 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6040 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6040 3 refinement 6040 3 stop_ save_ save_Ensemble _Software.Sf_category software _Software.Sf_framecode Ensemble _Software.Entry_ID 6040 _Software.ID 4 _Software.Name Ensemble _Software.Version 1 _Software.Details Forman-Kay loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6040 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6040 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6040 _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 NMR_spectrometer Bruker AVANCE . 500 . . . 6040 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 6040 _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 TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6040 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6040 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6040 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6040 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6040 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6040 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6040 _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 . . 1.0 . . . . . . . . . 6040 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . . . . . . . . . . . . 6040 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6040 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6040 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 GLY HA2 H 1 3.940 0.02 . 1 . . . . . . . . 6040 1 2 . 1 1 1 1 GLY HA3 H 1 3.940 0.02 . 1 . . . . . . . . 6040 1 3 . 1 1 2 2 ARG H H 1 8.470 0.02 . 1 . . . . . . . . 6040 1 4 . 1 1 2 2 ARG HA H 1 4.480 0.02 . 1 . . . . . . . . 6040 1 5 . 1 1 2 2 ARG HB2 H 1 1.760 0.02 . 1 . . . . . . . . 6040 1 6 . 1 1 2 2 ARG HB3 H 1 1.760 0.02 . 1 . . . . . . . . 6040 1 7 . 1 1 2 2 ARG HG2 H 1 2.080 0.02 . 1 . . . . . . . . 6040 1 8 . 1 1 2 2 ARG HG3 H 1 2.080 0.02 . 1 . . . . . . . . 6040 1 9 . 1 1 2 2 ARG HD3 H 1 3.240 0.02 . 1 . . . . . . . . 6040 1 10 . 1 1 2 2 ARG HD2 H 1 3.240 0.02 . 1 . . . . . . . . 6040 1 11 . 1 1 2 2 ARG HE H 1 7.200 0.02 . 1 . . . . . . . . 6040 1 12 . 1 1 3 3 MET H H 1 8.530 0.02 . 1 . . . . . . . . 6040 1 13 . 1 1 3 3 MET HA H 1 4.380 0.02 . 1 . . . . . . . . 6040 1 14 . 1 1 3 3 MET HB2 H 1 2.200 0.02 . 2 . . . . . . . . 6040 1 15 . 1 1 3 3 MET HB3 H 1 2.050 0.02 . 2 . . . . . . . . 6040 1 16 . 1 1 3 3 MET HG2 H 1 2.600 0.02 . 2 . . . . . . . . 6040 1 17 . 1 1 3 3 MET HG3 H 1 2.540 0.02 . 2 . . . . . . . . 6040 1 18 . 1 1 4 4 LEU N N 15 119.400 0.02 . 1 . . . . . . . . 6040 1 19 . 1 1 4 4 LEU H H 1 8.470 0.02 . 1 . . . . . . . . 6040 1 20 . 1 1 4 4 LEU HA H 1 4.310 0.02 . 1 . . . . . . . . 6040 1 21 . 1 1 4 4 LEU HB2 H 1 1.870 0.02 . 2 . . . . . . . . 6040 1 22 . 1 1 4 4 LEU HB3 H 1 1.750 0.02 . 2 . . . . . . . . 6040 1 23 . 1 1 4 4 LEU HD11 H 1 0.930 0.02 . 2 . . . . . . . . 6040 1 24 . 1 1 4 4 LEU HD12 H 1 0.930 0.02 . 2 . . . . . . . . 6040 1 25 . 1 1 4 4 LEU HD13 H 1 0.930 0.02 . 2 . . . . . . . . 6040 1 26 . 1 1 4 4 LEU HD21 H 1 0.980 0.02 . 2 . . . . . . . . 6040 1 27 . 1 1 4 4 LEU HD22 H 1 0.980 0.02 . 2 . . . . . . . . 6040 1 28 . 1 1 4 4 LEU HD23 H 1 0.980 0.02 . 2 . . . . . . . . 6040 1 29 . 1 1 5 5 PRO HA H 1 4.090 0.02 . 1 . . . . . . . . 6040 1 30 . 1 1 5 5 PRO HB2 H 1 2.190 0.02 . 1 . . . . . . . . 6040 1 31 . 1 1 5 5 PRO HB3 H 1 2.190 0.02 . 1 . . . . . . . . 6040 1 32 . 1 1 5 5 PRO HG2 H 1 1.930 0.02 . 2 . . . . . . . . 6040 1 33 . 1 1 5 5 PRO HG3 H 1 1.910 0.02 . 2 . . . . . . . . 6040 1 34 . 1 1 5 5 PRO HD2 H 1 3.690 0.02 . 2 . . . . . . . . 6040 1 35 . 1 1 5 5 PRO HD3 H 1 3.580 0.02 . 2 . . . . . . . . 6040 1 36 . 1 1 6 6 GLN H H 1 7.570 0.02 . 1 . . . . . . . . 6040 1 37 . 1 1 6 6 GLN HA H 1 4.100 0.02 . 1 . . . . . . . . 6040 1 38 . 1 1 6 6 GLN HB2 H 1 2.270 0.02 . 2 . . . . . . . . 6040 1 39 . 1 1 6 6 GLN HB3 H 1 2.190 0.02 . 2 . . . . . . . . 6040 1 40 . 1 1 6 6 GLN HG2 H 1 2.500 0.02 . 2 . . . . . . . . 6040 1 41 . 1 1 6 6 GLN HG3 H 1 2.470 0.02 . 2 . . . . . . . . 6040 1 42 . 1 1 7 7 LEU N N 15 120.600 0.02 . 1 . . . . . . . . 6040 1 43 . 1 1 7 7 LEU H H 1 8.100 0.02 . 1 . . . . . . . . 6040 1 44 . 1 1 7 7 LEU HA H 1 4.090 0.02 . 1 . . . . . . . . 6040 1 45 . 1 1 7 7 LEU HB2 H 1 1.870 0.02 . 2 . . . . . . . . 6040 1 46 . 1 1 7 7 LEU HB3 H 1 1.760 0.02 . 2 . . . . . . . . 6040 1 47 . 1 1 7 7 LEU HD11 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 48 . 1 1 7 7 LEU HD12 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 49 . 1 1 7 7 LEU HD13 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 50 . 1 1 7 7 LEU HD21 H 1 0.950 0.02 . 4 . . . . . . . . 6040 1 51 . 1 1 7 7 LEU HD22 H 1 0.950 0.02 . 4 . . . . . . . . 6040 1 52 . 1 1 7 7 LEU HD23 H 1 0.950 0.02 . 4 . . . . . . . . 6040 1 53 . 1 1 8 8 VAL N N 15 117.200 0.02 . 1 . . . . . . . . 6040 1 54 . 1 1 8 8 VAL H H 1 8.160 0.02 . 1 . . . . . . . . 6040 1 55 . 1 1 8 8 VAL HA H 1 3.520 0.02 . 1 . . . . . . . . 6040 1 56 . 1 1 8 8 VAL HB H 1 2.200 0.02 . 1 . . . . . . . . 6040 1 57 . 1 1 8 8 VAL HG21 H 1 1.030 0.02 . 4 . . . . . . . . 6040 1 58 . 1 1 8 8 VAL HG22 H 1 1.030 0.02 . 4 . . . . . . . . 6040 1 59 . 1 1 8 8 VAL HG23 H 1 1.030 0.02 . 4 . . . . . . . . 6040 1 60 . 1 1 8 8 VAL HG11 H 1 0.960 0.02 . 4 . . . . . . . . 6040 1 61 . 1 1 8 8 VAL HG12 H 1 0.960 0.02 . 4 . . . . . . . . 6040 1 62 . 1 1 8 8 VAL HG13 H 1 0.960 0.02 . 4 . . . . . . . . 6040 1 63 . 1 1 9 9 CYS H H 1 7.970 0.02 . 1 . . . . . . . . 6040 1 64 . 1 1 9 9 CYS HA H 1 4.080 0.02 . 1 . . . . . . . . 6040 1 65 . 1 1 9 9 CYS HB2 H 1 3.060 0.02 . 2 . . . . . . . . 6040 1 66 . 1 1 9 9 CYS HB3 H 1 2.960 0.02 . 2 . . . . . . . . 6040 1 67 . 1 1 10 10 ARG H H 1 7.790 0.02 . 1 . . . . . . . . 6040 1 68 . 1 1 10 10 ARG HA H 1 4.080 0.02 . 1 . . . . . . . . 6040 1 69 . 1 1 10 10 ARG HB2 H 1 2.010 0.02 . 1 . . . . . . . . 6040 1 70 . 1 1 10 10 ARG HB3 H 1 2.010 0.02 . 1 . . . . . . . . 6040 1 71 . 1 1 10 10 ARG HG2 H 1 1.860 0.02 . 1 . . . . . . . . 6040 1 72 . 1 1 10 10 ARG HG3 H 1 1.860 0.02 . 1 . . . . . . . . 6040 1 73 . 1 1 10 10 ARG HD2 H 1 3.190 0.02 . 1 . . . . . . . . 6040 1 74 . 1 1 10 10 ARG HD3 H 1 3.190 0.02 . 1 . . . . . . . . 6040 1 75 . 1 1 10 10 ARG HE H 1 7.220 0.02 . 1 . . . . . . . . 6040 1 76 . 1 1 11 11 LEU N N 15 119.700 0.02 . 1 . . . . . . . . 6040 1 77 . 1 1 11 11 LEU H H 1 8.030 0.02 . 1 . . . . . . . . 6040 1 78 . 1 1 11 11 LEU HA H 1 4.120 0.02 . 1 . . . . . . . . 6040 1 79 . 1 1 11 11 LEU HB2 H 1 1.890 0.02 . 2 . . . . . . . . 6040 1 80 . 1 1 11 11 LEU HB3 H 1 1.680 0.02 . 2 . . . . . . . . 6040 1 81 . 1 1 11 11 LEU HD11 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 82 . 1 1 11 11 LEU HD12 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 83 . 1 1 11 11 LEU HD13 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 84 . 1 1 11 11 LEU HD21 H 1 0.930 0.02 . 4 . . . . . . . . 6040 1 85 . 1 1 11 11 LEU HD22 H 1 0.930 0.02 . 4 . . . . . . . . 6040 1 86 . 1 1 11 11 LEU HD23 H 1 0.930 0.02 . 4 . . . . . . . . 6040 1 87 . 1 1 12 12 VAL N N 15 117.500 0.02 . 1 . . . . . . . . 6040 1 88 . 1 1 12 12 VAL H H 1 8.270 0.02 . 1 . . . . . . . . 6040 1 89 . 1 1 12 12 VAL HA H 1 3.730 0.02 . 1 . . . . . . . . 6040 1 90 . 1 1 12 12 VAL HB H 1 2.200 0.02 . 1 . . . . . . . . 6040 1 91 . 1 1 12 12 VAL HG21 H 1 1.050 0.02 . 4 . . . . . . . . 6040 1 92 . 1 1 12 12 VAL HG22 H 1 1.050 0.02 . 4 . . . . . . . . 6040 1 93 . 1 1 12 12 VAL HG23 H 1 1.050 0.02 . 4 . . . . . . . . 6040 1 94 . 1 1 12 12 VAL HG11 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 95 . 1 1 12 12 VAL HG12 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 96 . 1 1 12 12 VAL HG13 H 1 0.900 0.02 . 4 . . . . . . . . 6040 1 97 . 1 1 13 13 LEU N N 15 119.600 0.02 . 1 . . . . . . . . 6040 1 98 . 1 1 13 13 LEU H H 1 7.850 0.02 . 1 . . . . . . . . 6040 1 99 . 1 1 13 13 LEU HA H 1 4.190 0.02 . 1 . . . . . . . . 6040 1 100 . 1 1 13 13 LEU HB2 H 1 1.810 0.02 . 2 . . . . . . . . 6040 1 101 . 1 1 13 13 LEU HB3 H 1 1.630 0.02 . 2 . . . . . . . . 6040 1 102 . 1 1 13 13 LEU HD11 H 1 0.890 0.02 . 4 . . . . . . . . 6040 1 103 . 1 1 13 13 LEU HD12 H 1 0.890 0.02 . 4 . . . . . . . . 6040 1 104 . 1 1 13 13 LEU HD13 H 1 0.890 0.02 . 4 . . . . . . . . 6040 1 105 . 1 1 13 13 LEU HD21 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 106 . 1 1 13 13 LEU HD22 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 107 . 1 1 13 13 LEU HD23 H 1 0.910 0.02 . 4 . . . . . . . . 6040 1 108 . 1 1 14 14 ARG H H 1 7.800 0.02 . 1 . . . . . . . . 6040 1 109 . 1 1 14 14 ARG HA H 1 4.260 0.02 . 1 . . . . . . . . 6040 1 110 . 1 1 14 14 ARG HB2 H 1 2.070 0.02 . 1 . . . . . . . . 6040 1 111 . 1 1 14 14 ARG HB3 H 1 2.070 0.02 . 1 . . . . . . . . 6040 1 112 . 1 1 14 14 ARG HG3 H 1 1.790 0.02 . 1 . . . . . . . . 6040 1 113 . 1 1 14 14 ARG HG2 H 1 1.790 0.02 . 1 . . . . . . . . 6040 1 114 . 1 1 14 14 ARG HD2 H 1 3.260 0.02 . 2 . . . . . . . . 6040 1 115 . 1 1 14 14 ARG HD3 H 1 3.190 0.02 . 2 . . . . . . . . 6040 1 116 . 1 1 14 14 ARG HE H 1 7.220 0.02 . 1 . . . . . . . . 6040 1 117 . 1 1 15 15 CYS H H 1 7.860 0.02 . 1 . . . . . . . . 6040 1 118 . 1 1 15 15 CYS HA H 1 4.560 0.02 . 1 . . . . . . . . 6040 1 119 . 1 1 15 15 CYS HB2 H 1 3.090 0.02 . 2 . . . . . . . . 6040 1 120 . 1 1 15 15 CYS HB3 H 1 2.910 0.02 . 2 . . . . . . . . 6040 1 121 . 1 1 16 16 SER H H 1 7.640 0.02 . 1 . . . . . . . . 6040 1 122 . 1 1 16 16 SER HA H 1 4.310 0.02 . 1 . . . . . . . . 6040 1 123 . 1 1 16 16 SER HB2 H 1 3.910 0.02 . 1 . . . . . . . . 6040 1 124 . 1 1 16 16 SER HB3 H 1 3.910 0.02 . 1 . . . . . . . . 6040 1 stop_ save_