data_18809 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18809 _Entry.Title ; SP-B C-terminal (residues 59-80) peptide in methanol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-25 _Entry.Accession_date 2012-10-25 _Entry.Last_release_date 2014-04-21 _Entry.Original_release_date 2014-04-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anna Kuznetsova . . . 18809 2 Joanna Long . R. . 18809 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 1 'not applicable' 'not applicable' . 18809 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Amino Acid Sequence' . 18809 Biomolecular . 18809 Dodecylphosphocholine . 18809 Humans . 18809 Methanol . 18809 Micelles . 18809 'Nuclear Magnetic Resonance' . 18809 'Peptide Fragments' . 18809 'Protein Conformation' . 18809 'Protein Structure' . 18809 'Pulmonary Surfactant-Associated Protein B' . 18809 Secondary . 18809 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18809 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 167 18809 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 . . 2014-04-21 2012-10-25 original author . 18809 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1rg3 . 18809 PDB 1rg4 . 18809 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18809 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution NMR structures of the C-terminal segment of surfactant protein B (residues 59-80) in DPC detergent micelles and methanol.' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Anna Kuznetsova . . . 18809 1 2 Julieann Vanni . . . 18809 1 3 Joanna Long . R. . 18809 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18809 _Assembly.ID 1 _Assembly.Name 'SP-B C-terminal residues 59-80' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'SP-B C-terminal residues 59-80' 1 $SP-B_C-terminal A . yes native no no . . . 18809 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SP-B_C-terminal _Entity.Sf_category entity _Entity.Sf_framecode SP-B_C-terminal _Entity.Entry_ID 18809 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SP-B_C-terminal _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DTLLGRMLPQLVCRLVLRCS MD ; _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 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2536.138 _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 PDB 1RG3 . "Sp-B C-Terminal Peptide In Sds Micelles" . . . . . 72.73 16 100.00 100.00 1.09e+00 . . . . 18809 1 2 no PDB 1RG4 . "Sp-B C-Terminal Peptide In Organic Solvent (Hfip)" . . . . . 72.73 16 100.00 100.00 1.09e+00 . . . . 18809 1 3 no PDB 1SSZ . "Conformational Mapping Of Mini-B: An N-TerminalC-Terminal Construct Of Surfactant Protein B Using 13c-Enhanced Fourier Transfor" . . . . . 72.73 34 100.00 100.00 9.69e-01 . . . . 18809 1 4 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 " . . . . . 72.73 34 100.00 100.00 9.69e-01 . . . . 18809 1 5 no PDB 2JOU . "Nmr Structure Of Mini-B, An N-Terminal- C-Terminal Construct From Human Surfactant Protein-B (Sp-B), In Hexafluoroisopropanol (" . . . . . 72.73 34 100.00 100.00 9.69e-01 . . . . 18809 1 6 no PDB 2M0H . "Sp-b C-terminal (residues 59-80) Peptide In Methanol" . . . . . 100.00 22 100.00 100.00 9.49e-05 . . . . 18809 1 7 no DBJ BAG37452 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 381 100.00 100.00 5.04e-04 . . . . 18809 1 8 no DBJ BAG64767 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 349 100.00 100.00 5.08e-04 . . . . 18809 1 9 no GB AAA36628 . "sufactant apoprotein 18 precursor, partial [Homo sapiens]" . . . . . 100.00 243 100.00 100.00 2.86e-04 . . . . 18809 1 10 no GB AAA60212 . "pulmonary surfactant-associated protein SP-B [Homo sapiens]" . . . . . 100.00 381 100.00 100.00 4.99e-04 . . . . 18809 1 11 no GB AAA88099 . "pulmonary surfactant-associated proteolipid protein, partial [Homo sapiens]" . . . . . 100.00 286 100.00 100.00 4.59e-04 . . . . 18809 1 12 no GB AAB59541 . "pulmonary surfactant-associated protein SP-B [Homo sapiens]" . . . . . 100.00 381 100.00 100.00 5.09e-04 . . . . 18809 1 13 no GB AAH32785 . "Surfactant protein B [Homo sapiens]" . . . . . 100.00 381 100.00 100.00 4.99e-04 . . . . 18809 1 14 no REF NP_000533 . "pulmonary surfactant-associated protein B precursor [Homo sapiens]" . . . . . 100.00 393 100.00 100.00 4.98e-04 . . . . 18809 1 15 no REF NP_942140 . "pulmonary surfactant-associated protein B precursor [Homo sapiens]" . . . . . 100.00 393 100.00 100.00 4.98e-04 . . . . 18809 1 16 no REF XP_003816622 . "PREDICTED: pulmonary surfactant-associated protein B [Pan paniscus]" . . . . . 100.00 393 100.00 100.00 5.17e-04 . . . . 18809 1 17 no REF XP_003816624 . "PREDICTED: pulmonary surfactant-associated protein B [Pan paniscus]" . . . . . 100.00 393 100.00 100.00 5.17e-04 . . . . 18809 1 18 no REF XP_005264544 . "PREDICTED: pulmonary surfactant-associated protein B isoform X1 [Homo sapiens]" . . . . . 100.00 393 100.00 100.00 4.98e-04 . . . . 18809 1 19 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 4.99e-04 . . . . 18809 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 59 ASP . 18809 1 2 60 THR . 18809 1 3 61 LEU . 18809 1 4 62 LEU . 18809 1 5 63 GLY . 18809 1 6 64 ARG . 18809 1 7 65 MET . 18809 1 8 66 LEU . 18809 1 9 67 PRO . 18809 1 10 68 GLN . 18809 1 11 69 LEU . 18809 1 12 70 VAL . 18809 1 13 71 CYS . 18809 1 14 72 ARG . 18809 1 15 73 LEU . 18809 1 16 74 VAL . 18809 1 17 75 LEU . 18809 1 18 76 ARG . 18809 1 19 77 CYS . 18809 1 20 78 SER . 18809 1 21 79 MET . 18809 1 22 80 ASP . 18809 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 . ASP 1 1 18809 1 . THR 2 2 18809 1 . LEU 3 3 18809 1 . LEU 4 4 18809 1 . GLY 5 5 18809 1 . ARG 6 6 18809 1 . MET 7 7 18809 1 . LEU 8 8 18809 1 . PRO 9 9 18809 1 . GLN 10 10 18809 1 . LEU 11 11 18809 1 . VAL 12 12 18809 1 . CYS 13 13 18809 1 . ARG 14 14 18809 1 . LEU 15 15 18809 1 . VAL 16 16 18809 1 . LEU 17 17 18809 1 . ARG 18 18 18809 1 . CYS 19 19 18809 1 . SER 20 20 18809 1 . MET 21 21 18809 1 . ASP 22 22 18809 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 18809 _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_C-terminal . 9606 'not applicable' . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18809 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 18809 _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_C-terminal . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18809 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SP-B_residues_59-80_in_methanol _Sample.Sf_category sample _Sample.Sf_framecode SP-B_residues_59-80_in_methanol _Sample.Entry_ID 18809 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2mM SP-B residues 59-80 in 3D Methanol reduced with 20mM TCEP, final sample volume 500uL' _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 SP-B_C-terminal 'natural abundance' . . 1 $SP-B_C-terminal . . 1.2 . . mM . . . . 18809 1 2 TCEP 'natural abundance' . . . . . . 20 . . mM . . . . 18809 1 stop_ save_ ####################### # Sample conditions # ####################### save_300K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 300K _Sample_condition_list.Entry_ID 18809 _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 'ionic strength' 20 10 mM 18809 1 pH 4 1 pH 18809 1 pressure 1 . atm 18809 1 'temperature controller setting' 300 . K 18809 1 stop_ save_ ############################ # Computer software used # ############################ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 18809 _Software.ID 1 _Software.Name ProcheckNMR _Software.Version . _Software.Details 'used MOLPROBITY as well for this task' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18809 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18809 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 18809 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with 5 mm TXI cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18809 _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 Avance . 600 'with 5 mm TXI cryo probe' . . 18809 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 18809 _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-1H TOCSY' no . . . . . . . . . . 1 $SP-B_residues_59-80_in_methanol isotropic . . 1 $300K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18809 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $SP-B_residues_59-80_in_methanol isotropic . . 1 $300K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18809 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 18809 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'referenced to TMS using pentet peak of CD2HOH methanol solvent species located at 3.31 ppm from TMS peak at 0 ppm' 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 methanol 'methyl protons' . . . . ppm 3.31 internal direct 1.000000000 . . . . . . . . . 18809 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 18809 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $300K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 18809 1 2 '2D 1H-1H NOESY' . . . 18809 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 ASP HA H 1 4.435 0.004 . 1 . . . A 59 ASP HA . 18809 1 2 . 1 1 1 1 ASP HB2 H 1 2.962 0.004 . 2 . . . A 59 ASP HB2 . 18809 1 3 . 1 1 1 1 ASP HB3 H 1 3.066 0.004 . 2 . . . A 59 ASP HB3 . 18809 1 4 . 1 1 2 2 THR H H 1 8.552 0.002 . 1 . . . A 60 THR HN . 18809 1 5 . 1 1 2 2 THR HA H 1 4.521 0.004 . 1 . . . A 60 THR HA . 18809 1 6 . 1 1 2 2 THR HG21 H 1 1.322 0.004 . 1 . . . A 60 THR HG21 . 18809 1 7 . 1 1 2 2 THR HG22 H 1 1.322 0.004 . 1 . . . A 60 THR HG22 . 18809 1 8 . 1 1 2 2 THR HG23 H 1 1.322 0.004 . 1 . . . A 60 THR HG23 . 18809 1 9 . 1 1 3 3 LEU H H 1 8.498 0.002 . 1 . . . A 61 LEU HN . 18809 1 10 . 1 1 3 3 LEU HA H 1 4.178 0.005 . 1 . . . A 61 LEU HA . 18809 1 11 . 1 1 3 3 LEU HB2 H 1 1.708 0.005 . 1 . . . A 61 LEU HB2 . 18809 1 12 . 1 1 3 3 LEU HB3 H 1 1.736 0.005 . 1 . . . A 61 LEU HB3 . 18809 1 13 . 1 1 3 3 LEU HG H 1 1.708 0.005 . 1 . . . A 61 LEU HG . 18809 1 14 . 1 1 3 3 LEU HD11 H 1 0.991 0.002 . 2 . . . A 61 LEU HD11 . 18809 1 15 . 1 1 3 3 LEU HD12 H 1 0.991 0.002 . 2 . . . A 61 LEU HD12 . 18809 1 16 . 1 1 3 3 LEU HD13 H 1 0.991 0.002 . 2 . . . A 61 LEU HD13 . 18809 1 17 . 1 1 3 3 LEU HD21 H 1 0.943 0.002 . 2 . . . A 61 LEU HD21 . 18809 1 18 . 1 1 3 3 LEU HD22 H 1 0.943 0.002 . 2 . . . A 61 LEU HD22 . 18809 1 19 . 1 1 3 3 LEU HD23 H 1 0.943 0.002 . 2 . . . A 61 LEU HD23 . 18809 1 20 . 1 1 4 4 LEU H H 1 8.050 0.002 . 1 . . . A 62 LEU HN . 18809 1 21 . 1 1 4 4 LEU HA H 1 4.135 0.003 . 1 . . . A 62 LEU HA . 18809 1 22 . 1 1 4 4 LEU HB2 H 1 1.668 0.005 . 1 . . . A 62 LEU HB2 . 18809 1 23 . 1 1 4 4 LEU HB3 H 1 1.668 0.005 . 1 . . . A 62 LEU HB3 . 18809 1 24 . 1 1 4 4 LEU HG H 1 1.642 0.005 . 1 . . . A 62 LEU HG . 18809 1 25 . 1 1 4 4 LEU HD11 H 1 0.930 0.002 . 2 . . . A 62 LEU HD11 . 18809 1 26 . 1 1 4 4 LEU HD12 H 1 0.930 0.002 . 2 . . . A 62 LEU HD12 . 18809 1 27 . 1 1 4 4 LEU HD13 H 1 0.930 0.002 . 2 . . . A 62 LEU HD13 . 18809 1 28 . 1 1 4 4 LEU HD21 H 1 0.980 0.002 . 2 . . . A 62 LEU HD21 . 18809 1 29 . 1 1 4 4 LEU HD22 H 1 0.980 0.002 . 2 . . . A 62 LEU HD22 . 18809 1 30 . 1 1 4 4 LEU HD23 H 1 0.980 0.002 . 2 . . . A 62 LEU HD23 . 18809 1 31 . 1 1 5 5 GLY H H 1 8.166 0.002 . 1 . . . A 63 GLY HN . 18809 1 32 . 1 1 5 5 GLY HA2 H 1 3.971 0.004 . 2 . . . A 63 GLY HA2 . 18809 1 33 . 1 1 5 5 GLY HA3 H 1 3.765 0.004 . 2 . . . A 63 GLY HA3 . 18809 1 34 . 1 1 6 6 ARG H H 1 7.874 0.002 . 1 . . . A 64 ARG HN . 18809 1 35 . 1 1 6 6 ARG HA H 1 4.270 0.004 . 1 . . . A 64 ARG HA . 18809 1 36 . 1 1 6 6 ARG HB2 H 1 1.967 0.005 . 1 . . . A 64 ARG HB2 . 18809 1 37 . 1 1 6 6 ARG HB3 H 1 1.967 0.005 . 1 . . . A 64 ARG HB3 . 18809 1 38 . 1 1 6 6 ARG HG2 H 1 1.738 0.003 . 2 . . . A 64 ARG HG2 . 18809 1 39 . 1 1 6 6 ARG HG3 H 1 1.824 0.003 . 2 . . . A 64 ARG HG3 . 18809 1 40 . 1 1 6 6 ARG HD2 H 1 3.212 0.003 . 1 . . . A 64 ARG HD2 . 18809 1 41 . 1 1 6 6 ARG HD3 H 1 3.212 0.003 . 1 . . . A 64 ARG HD3 . 18809 1 42 . 1 1 6 6 ARG HE H 1 7.392 0.002 . 1 . . . A 64 ARG HE . 18809 1 43 . 1 1 7 7 MET H H 1 7.997 0.002 . 1 . . . A 65 MET HN . 18809 1 44 . 1 1 7 7 MET HA H 1 4.521 0.004 . 1 . . . A 65 MET HA . 18809 1 45 . 1 1 7 7 MET HB2 H 1 2.169 0.004 . 1 . . . A 65 MET HB2 . 18809 1 46 . 1 1 7 7 MET HB3 H 1 2.169 0.004 . 1 . . . A 65 MET HB3 . 18809 1 47 . 1 1 7 7 MET HG2 H 1 2.706 0.004 . 2 . . . A 65 MET HG2 . 18809 1 48 . 1 1 7 7 MET HG3 H 1 2.586 0.004 . 2 . . . A 65 MET HG3 . 18809 1 49 . 1 1 8 8 LEU H H 1 8.110 0.002 . 1 . . . A 66 LEU HN . 18809 1 50 . 1 1 8 8 LEU HA H 1 4.380 0.003 . 1 . . . A 66 LEU HA . 18809 1 51 . 1 1 8 8 LEU HB2 H 1 1.769 0.005 . 1 . . . A 66 LEU HB2 . 18809 1 52 . 1 1 8 8 LEU HB3 H 1 1.914 0.005 . 1 . . . A 66 LEU HB3 . 18809 1 53 . 1 1 8 8 LEU HG H 1 1.796 0.005 . 1 . . . A 66 LEU HG . 18809 1 54 . 1 1 8 8 LEU HD11 H 1 0.995 0.002 . 2 . . . A 66 LEU HD11 . 18809 1 55 . 1 1 8 8 LEU HD12 H 1 0.995 0.002 . 2 . . . A 66 LEU HD12 . 18809 1 56 . 1 1 8 8 LEU HD13 H 1 0.995 0.002 . 2 . . . A 66 LEU HD13 . 18809 1 57 . 1 1 8 8 LEU HD21 H 1 0.960 0.002 . 2 . . . A 66 LEU HD21 . 18809 1 58 . 1 1 8 8 LEU HD22 H 1 0.960 0.002 . 2 . . . A 66 LEU HD22 . 18809 1 59 . 1 1 8 8 LEU HD23 H 1 0.960 0.002 . 2 . . . A 66 LEU HD23 . 18809 1 60 . 1 1 9 9 PRO HA H 1 4.269 0.005 . 1 . . . A 67 PRO HA . 18809 1 61 . 1 1 9 9 PRO HB2 H 1 1.897 0.005 . 2 . . . A 67 PRO HB2 . 18809 1 62 . 1 1 9 9 PRO HB3 H 1 2.355 0.005 . 2 . . . A 67 PRO HB3 . 18809 1 63 . 1 1 9 9 PRO HG2 H 1 2.200 0.005 . 2 . . . A 67 PRO HG2 . 18809 1 64 . 1 1 9 9 PRO HG3 H 1 1.996 0.005 . 2 . . . A 67 PRO HG3 . 18809 1 65 . 1 1 9 9 PRO HD2 H 1 3.764 0.004 . 2 . . . A 67 PRO HD2 . 18809 1 66 . 1 1 9 9 PRO HD3 H 1 3.810 0.004 . 2 . . . A 67 PRO HD3 . 18809 1 67 . 1 1 10 10 GLN H H 1 7.869 0.002 . 1 . . . A 68 GLN HN . 18809 1 68 . 1 1 10 10 GLN HA H 1 4.023 0.004 . 1 . . . A 68 GLN HA . 18809 1 69 . 1 1 10 10 GLN HB2 H 1 2.151 0.004 . 2 . . . A 68 GLN HB2 . 18809 1 70 . 1 1 10 10 GLN HB3 H 1 2.288 0.004 . 2 . . . A 68 GLN HB3 . 18809 1 71 . 1 1 10 10 GLN HG2 H 1 2.446 0.004 . 2 . . . A 68 GLN HG2 . 18809 1 72 . 1 1 10 10 GLN HG3 H 1 2.480 0.004 . 2 . . . A 68 GLN HG3 . 18809 1 73 . 1 1 10 10 GLN HE21 H 1 6.964 0.005 . 2 . . . A 68 GLN HE21 . 18809 1 74 . 1 1 10 10 GLN HE22 H 1 7.590 0.005 . 2 . . . A 68 GLN HE22 . 18809 1 75 . 1 1 11 11 LEU H H 1 8.025 0.002 . 1 . . . A 69 LEU HN . 18809 1 76 . 1 1 11 11 LEU HA H 1 4.074 0.004 . 1 . . . A 69 LEU HA . 18809 1 77 . 1 1 11 11 LEU HB2 H 1 1.794 0.003 . 2 . . . A 69 LEU HB2 . 18809 1 78 . 1 1 11 11 LEU HB3 H 1 1.896 0.003 . 2 . . . A 69 LEU HB3 . 18809 1 79 . 1 1 11 11 LEU HG H 1 1.640 0.008 . 1 . . . A 69 LEU HG . 18809 1 80 . 1 1 11 11 LEU HD11 H 1 0.924 0.002 . 2 . . . A 69 LEU HD11 . 18809 1 81 . 1 1 11 11 LEU HD12 H 1 0.924 0.002 . 2 . . . A 69 LEU HD12 . 18809 1 82 . 1 1 11 11 LEU HD13 H 1 0.924 0.002 . 2 . . . A 69 LEU HD13 . 18809 1 83 . 1 1 11 11 LEU HD21 H 1 0.951 0.002 . 2 . . . A 69 LEU HD21 . 18809 1 84 . 1 1 11 11 LEU HD22 H 1 0.951 0.002 . 2 . . . A 69 LEU HD22 . 18809 1 85 . 1 1 11 11 LEU HD23 H 1 0.951 0.002 . 2 . . . A 69 LEU HD23 . 18809 1 86 . 1 1 12 12 VAL H H 1 8.246 0.002 . 1 . . . A 70 VAL HN . 18809 1 87 . 1 1 12 12 VAL HA H 1 3.551 0.002 . 1 . . . A 70 VAL HA . 18809 1 88 . 1 1 12 12 VAL HB H 1 2.221 0.002 . 1 . . . A 70 VAL HB . 18809 1 89 . 1 1 12 12 VAL HG11 H 1 0.964 0.002 . 2 . . . A 70 VAL HG11 . 18809 1 90 . 1 1 12 12 VAL HG12 H 1 0.964 0.002 . 2 . . . A 70 VAL HG12 . 18809 1 91 . 1 1 12 12 VAL HG13 H 1 0.964 0.002 . 2 . . . A 70 VAL HG13 . 18809 1 92 . 1 1 12 12 VAL HG21 H 1 1.060 0.002 . 2 . . . A 70 VAL HG21 . 18809 1 93 . 1 1 12 12 VAL HG22 H 1 1.060 0.002 . 2 . . . A 70 VAL HG22 . 18809 1 94 . 1 1 12 12 VAL HG23 H 1 1.060 0.002 . 2 . . . A 70 VAL HG23 . 18809 1 95 . 1 1 13 13 CYS H H 1 8.148 0.002 . 1 . . . A 71 CYS HN . 18809 1 96 . 1 1 13 13 CYS HA H 1 3.998 0.005 . 1 . . . A 71 CYS HA . 18809 1 97 . 1 1 13 13 CYS HB2 H 1 2.856 0.002 . 2 . . . A 71 CYS HB2 . 18809 1 98 . 1 1 13 13 CYS HB3 H 1 3.120 0.004 . 2 . . . A 71 CYS HB3 . 18809 1 99 . 1 1 13 13 CYS HG H 1 2.502 0.004 . 1 . . . A 71 CYS HG . 18809 1 100 . 1 1 14 14 ARG H H 1 8.078 0.002 . 1 . . . A 72 ARG HN . 18809 1 101 . 1 1 14 14 ARG HA H 1 3.960 0.004 . 1 . . . A 72 ARG HA . 18809 1 102 . 1 1 14 14 ARG HB2 H 1 1.990 0.004 . 2 . . . A 72 ARG HB2 . 18809 1 103 . 1 1 14 14 ARG HB3 H 1 2.042 0.004 . 2 . . . A 72 ARG HB3 . 18809 1 104 . 1 1 14 14 ARG HG2 H 1 1.684 0.004 . 1 . . . A 72 ARG HG2 . 18809 1 105 . 1 1 14 14 ARG HG3 H 1 1.684 0.004 . 1 . . . A 72 ARG HG3 . 18809 1 106 . 1 1 14 14 ARG HD2 H 1 3.200 0.004 . 1 . . . A 72 ARG HD2 . 18809 1 107 . 1 1 14 14 ARG HD3 H 1 3.200 0.004 . 1 . . . A 72 ARG HD3 . 18809 1 108 . 1 1 14 14 ARG HE H 1 7.575 0.003 . 1 . . . A 72 ARG HE . 18809 1 109 . 1 1 15 15 LEU H H 1 8.174 0.002 . 1 . . . A 73 LEU HN . 18809 1 110 . 1 1 15 15 LEU HA H 1 4.090 0.004 . 1 . . . A 73 LEU HA . 18809 1 111 . 1 1 15 15 LEU HB2 H 1 1.750 0.004 . 2 . . . A 73 LEU HB2 . 18809 1 112 . 1 1 15 15 LEU HB3 H 1 1.935 0.004 . 2 . . . A 73 LEU HB3 . 18809 1 113 . 1 1 15 15 LEU HG H 1 1.821 0.003 . 1 . . . A 73 LEU HG . 18809 1 114 . 1 1 15 15 LEU HD11 H 1 0.890 0.002 . 2 . . . A 73 LEU HD11 . 18809 1 115 . 1 1 15 15 LEU HD12 H 1 0.890 0.002 . 2 . . . A 73 LEU HD12 . 18809 1 116 . 1 1 15 15 LEU HD13 H 1 0.890 0.002 . 2 . . . A 73 LEU HD13 . 18809 1 117 . 1 1 15 15 LEU HD21 H 1 0.913 0.002 . 2 . . . A 73 LEU HD21 . 18809 1 118 . 1 1 15 15 LEU HD22 H 1 0.913 0.002 . 2 . . . A 73 LEU HD22 . 18809 1 119 . 1 1 15 15 LEU HD23 H 1 0.913 0.002 . 2 . . . A 73 LEU HD23 . 18809 1 120 . 1 1 16 16 VAL H H 1 8.403 0.002 . 1 . . . A 74 VAL HN . 18809 1 121 . 1 1 16 16 VAL HA H 1 3.590 0.003 . 1 . . . A 74 VAL HA . 18809 1 122 . 1 1 16 16 VAL HB H 1 2.248 0.002 . 1 . . . A 74 VAL HB . 18809 1 123 . 1 1 16 16 VAL HG11 H 1 0.950 0.002 . 2 . . . A 74 VAL HG11 . 18809 1 124 . 1 1 16 16 VAL HG12 H 1 0.950 0.002 . 2 . . . A 74 VAL HG12 . 18809 1 125 . 1 1 16 16 VAL HG13 H 1 0.950 0.002 . 2 . . . A 74 VAL HG13 . 18809 1 126 . 1 1 16 16 VAL HG21 H 1 1.093 0.002 . 2 . . . A 74 VAL HG21 . 18809 1 127 . 1 1 16 16 VAL HG22 H 1 1.093 0.002 . 2 . . . A 74 VAL HG22 . 18809 1 128 . 1 1 16 16 VAL HG23 H 1 1.093 0.002 . 2 . . . A 74 VAL HG23 . 18809 1 129 . 1 1 17 17 LEU H H 1 8.273 0.002 . 1 . . . A 75 LEU HN . 18809 1 130 . 1 1 17 17 LEU HA H 1 4.083 0.004 . 1 . . . A 75 LEU HA . 18809 1 131 . 1 1 17 17 LEU HB2 H 1 1.634 0.004 . 2 . . . A 75 LEU HB2 . 18809 1 132 . 1 1 17 17 LEU HB3 H 1 1.910 0.004 . 2 . . . A 75 LEU HB3 . 18809 1 133 . 1 1 17 17 LEU HG H 1 1.869 0.004 . 1 . . . A 75 LEU HG . 18809 1 134 . 1 1 17 17 LEU HD11 H 1 0.907 0.002 . 2 . . . A 75 LEU HD11 . 18809 1 135 . 1 1 17 17 LEU HD12 H 1 0.907 0.002 . 2 . . . A 75 LEU HD12 . 18809 1 136 . 1 1 17 17 LEU HD13 H 1 0.907 0.002 . 2 . . . A 75 LEU HD13 . 18809 1 137 . 1 1 17 17 LEU HD21 H 1 0.883 0.002 . 2 . . . A 75 LEU HD21 . 18809 1 138 . 1 1 17 17 LEU HD22 H 1 0.883 0.002 . 2 . . . A 75 LEU HD22 . 18809 1 139 . 1 1 17 17 LEU HD23 H 1 0.883 0.002 . 2 . . . A 75 LEU HD23 . 18809 1 140 . 1 1 18 18 ARG H H 1 8.310 0.002 . 1 . . . A 76 ARG HN . 18809 1 141 . 1 1 18 18 ARG HA H 1 4.106 0.005 . 1 . . . A 76 ARG HA . 18809 1 142 . 1 1 18 18 ARG HB2 H 1 2.080 0.002 . 1 . . . A 76 ARG HB2 . 18809 1 143 . 1 1 18 18 ARG HB3 H 1 2.080 0.002 . 1 . . . A 76 ARG HB3 . 18809 1 144 . 1 1 18 18 ARG HG2 H 1 1.773 0.004 . 2 . . . A 76 ARG HG2 . 18809 1 145 . 1 1 18 18 ARG HG3 H 1 1.856 0.004 . 2 . . . A 76 ARG HG3 . 18809 1 146 . 1 1 18 18 ARG HD2 H 1 3.204 0.005 . 2 . . . A 76 ARG HD2 . 18809 1 147 . 1 1 18 18 ARG HD3 H 1 3.292 0.005 . 2 . . . A 76 ARG HD3 . 18809 1 148 . 1 1 18 18 ARG HE H 1 7.500 0.003 . 1 . . . A 76 ARG HE . 18809 1 149 . 1 1 19 19 CYS H H 1 8.138 0.002 . 1 . . . A 77 CYS HN . 18809 1 150 . 1 1 19 19 CYS HA H 1 4.313 0.005 . 1 . . . A 77 CYS HA . 18809 1 151 . 1 1 19 19 CYS HB2 H 1 2.932 0.004 . 2 . . . A 77 CYS HB2 . 18809 1 152 . 1 1 19 19 CYS HB3 H 1 3.080 0.004 . 2 . . . A 77 CYS HB3 . 18809 1 153 . 1 1 19 19 CYS HG H 1 2.670 0.002 . 1 . . . A 77 CYS HG . 18809 1 154 . 1 1 20 20 SER H H 1 7.898 0.002 . 1 . . . A 78 SER HN . 18809 1 155 . 1 1 20 20 SER HA H 1 4.370 0.004 . 1 . . . A 78 SER HA . 18809 1 156 . 1 1 20 20 SER HB2 H 1 3.920 0.004 . 2 . . . A 78 SER HB2 . 18809 1 157 . 1 1 20 20 SER HB3 H 1 4.005 0.004 . 2 . . . A 78 SER HB3 . 18809 1 158 . 1 1 21 21 MET H H 1 7.665 0.002 . 1 . . . A 79 MET HN . 18809 1 159 . 1 1 21 21 MET HA H 1 4.517 0.004 . 1 . . . A 79 MET HA . 18809 1 160 . 1 1 21 21 MET HB2 H 1 2.070 0.004 . 2 . . . A 79 MET HB2 . 18809 1 161 . 1 1 21 21 MET HB3 H 1 2.184 0.004 . 2 . . . A 79 MET HB3 . 18809 1 162 . 1 1 21 21 MET HG2 H 1 2.564 0.004 . 2 . . . A 79 MET HG2 . 18809 1 163 . 1 1 21 21 MET HG3 H 1 2.705 0.004 . 2 . . . A 79 MET HG3 . 18809 1 164 . 1 1 22 22 ASP H H 1 7.944 0.002 . 1 . . . A 80 ASP HN . 18809 1 165 . 1 1 22 22 ASP HA H 1 4.763 0.004 . 1 . . . A 80 ASP HA . 18809 1 166 . 1 1 22 22 ASP HB2 H 1 2.850 0.005 . 2 . . . A 80 ASP HB2 . 18809 1 167 . 1 1 22 22 ASP HB3 H 1 2.936 0.005 . 2 . . . A 80 ASP HB3 . 18809 1 stop_ save_