data_6616 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6616 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'peptide P5 encompassing G6-V32 region of the N-terminal of trialysin' 'Structure analysis' ; The data from the entries were used to explain differences in activities of peptides from the same protein domain in a structural basis. ; 6616 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'lytic peptides' 6616 1 . 'NMR study' 6616 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID . 063205 assigned_chemical_shifts 'structural study of peptide derived from salivary lytic protein' 6616 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6616 _Entry.Title ; 1H chemical shift assignments for peptide P5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-05-02 _Entry.Accession_date 2005-05-02 _Entry.Last_release_date 2006-08-07 _Entry.Original_release_date 2006-08-07 _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 'structure was calculated from NMR data' _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 Rafael Martins . M. . 6616 2 Mauricio Sforca . L. . 6616 3 Rogerio Amino . . . 6616 4 Maria Juliano . A. . 6616 5 Luiz Juliano . . . 6616 6 Thelma Pertinhez . A. . 6616 7 Alberto Spisni . . . 6616 8 Sergio Schenkman . . . 6616 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . LNLS . 6616 . . Unifesp . 6616 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6616 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 162 6616 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 . . 2006-08-07 2005-05-02 original author . 6616 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 6618 'chemical shifts from P6, peptide based on trialysin' 6616 . 6619 'chemical shifts from P7, peptide based on trialysin' 6616 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 6616 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16460023 _Citation.Full_citation . _Citation.Title ; Lytic Activity and Structural Differences of Amphipathic Peptides Derived from Trialysin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 6 _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 1765 _Citation.Page_last 1774 _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 Rafael Martins . M. . 6616 1 2 Mauricio Sforca . L. . 6616 1 3 Rogerio Amino . . . 6616 1 4 Maria Juliano . A. . 6616 1 5 Sergio Oyama . . Jr. 6616 1 6 Luiz Juliano . . . 6616 1 7 Thelma Pertinhez . A. . 6616 1 8 Alberto Spisni . . . 6616 1 9 Sergio Schenkman . . . 6616 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'lytic peptide' 6616 1 NMR 6616 1 'trialysin N-terminus' 6616 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6616 _Assembly.ID 1 _Assembly.Name 'peptide P5' _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 2896.6 _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 'peptide P5' 1 $trialysin_N-terminal_peptide_(G6-V32) . . yes native no no . . . 6616 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'lytic peptide' 6616 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trialysin_N-terminal_peptide_(G6-V32) _Entity.Sf_category entity _Entity.Sf_framecode trialysin_N-terminal_peptide_(G6-V32) _Entity.Entry_ID 6616 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name P5 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details 'synthetic peptide, C-amidated' _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GKVLDKFGKIVGKVLKQLKK VSAVAKV ; _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 27 _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 2896.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no BMRB 6618 . trialysin_N-terminal_peptide_(F1-V32) . . . . . 100.00 32 100.00 100.00 3.79e-06 . . . . 6616 1 no BMRB 6619 . trialysin_N-terminal_peptide_(F1-S27) . . . . . 81.48 27 100.00 100.00 2.59e-03 . . . . 6616 1 no GB AAL82380 . "trialysin [Triatoma infestans]" . . . . . 100.00 205 100.00 100.00 5.93e-06 . . . . 6616 1 no GB ABR27919 . "trialysin precursor allele [Triatoma infestans]" . . . . . 100.00 260 100.00 100.00 1.02e-05 . . . . 6616 1 no GB ABR27943 . "trialysin allele [Triatoma infestans]" . . . . . 100.00 260 100.00 100.00 9.88e-06 . . . . 6616 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID antimicrobial 6616 1 anti-protozoan 6616 1 'cytolytic peptide' 6616 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID P5 . 6616 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'lytic peptide' 6616 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 . GLY . 6616 1 2 . LYS . 6616 1 3 . VAL . 6616 1 4 . LEU . 6616 1 5 . ASP . 6616 1 6 . LYS . 6616 1 7 . PHE . 6616 1 8 . GLY . 6616 1 9 . LYS . 6616 1 10 . ILE . 6616 1 11 . VAL . 6616 1 12 . GLY . 6616 1 13 . LYS . 6616 1 14 . VAL . 6616 1 15 . LEU . 6616 1 16 . LYS . 6616 1 17 . GLN . 6616 1 18 . LEU . 6616 1 19 . LYS . 6616 1 20 . LYS . 6616 1 21 . VAL . 6616 1 22 . SER . 6616 1 23 . ALA . 6616 1 24 . VAL . 6616 1 25 . ALA . 6616 1 26 . LYS . 6616 1 27 . VAL . 6616 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 6616 1 . LYS 2 2 6616 1 . VAL 3 3 6616 1 . LEU 4 4 6616 1 . ASP 5 5 6616 1 . LYS 6 6 6616 1 . PHE 7 7 6616 1 . GLY 8 8 6616 1 . LYS 9 9 6616 1 . ILE 10 10 6616 1 . VAL 11 11 6616 1 . GLY 12 12 6616 1 . LYS 13 13 6616 1 . VAL 14 14 6616 1 . LEU 15 15 6616 1 . LYS 16 16 6616 1 . GLN 17 17 6616 1 . LEU 18 18 6616 1 . LYS 19 19 6616 1 . LYS 20 20 6616 1 . VAL 21 21 6616 1 . SER 22 22 6616 1 . ALA 23 23 6616 1 . VAL 24 24 6616 1 . ALA 25 25 6616 1 . LYS 26 26 6616 1 . VAL 27 27 6616 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 6616 _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 $trialysin_N-terminal_peptide_(G6-V32) . 30076 organism . 'Triatoma infestans' 'Triatoma infestans' . . Eukaryota Metazoa Triatoma infestans . . . 'salivary glands' . . . . . . . . . salivary . . trialysin . 'synthetic peptide based on the N-terminus of a salivary lytic protein from Triatoma infestans' . . 6616 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 6616 _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 $trialysin_N-terminal_peptide_(G6-V32) . 'chemical synthesis' . 'Triatoma infestans' 'hematophagous insect' . Triatoma infestans . . . 'salivary secretion' . . . . . . . . . . . . . . . . . . . 6616 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6616 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM P5 in TFE: H2O (30:70) (v/v) containing 5% D2O' _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 P5 . 1 $assembly 1 $trialysin_N-terminal_peptide_(G6-V32) . . 1.2 . . mM . . . . 6616 1 2 TFE . . . . . . . 30 . . '% (vol)' . . . . 6616 1 3 D2O . . . . . . . 5 . . '% (vol)' . . . . 6616 1 4 H2O . . . . . . . 65 . . '% (vol)' . . . . 6616 1 stop_ save_ ####################### # Sample conditions # ####################### save_P5_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode P5_conditions _Sample_condition_list.Entry_ID 6616 _Sample_condition_list.ID 1 _Sample_condition_list.Details '37o C' 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 0.2 pH 6616 1 temperature 310 0.2 K 6616 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView5 _Software.Sf_category software _Software.Sf_framecode NMRView5 _Software.Entry_ID 6616 _Software.ID 1 _Software.Name NMRView5 _Software.Version 5 _Software.Details ; Johnson, B. A., and Blevins, R.A. (1994), Journal of Biomolecular NMR, 4:603-614. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'One Moon Scientific Inc.' . www.onemoonscientific.com 6616 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 6616 1 'spectrum analysis' 6616 1 stop_ 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 6616 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 6616 _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 $P5_conditions . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6616 1 2 '1H COSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $P5_conditions . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6616 1 3 '1H NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $P5_conditions . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6616 1 4 '1H ROESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $P5_conditions . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6616 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 6616 _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 1 _NMR_spec_expt.Software_label $NMRView5 _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_COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H_COSY _NMR_spec_expt.Entry_ID 6616 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 1H_COSY _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 1 _NMR_spec_expt.Software_label $NMRView5 _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 6616 _NMR_spec_expt.ID 3 _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 1 _NMR_spec_expt.Software_label $NMRView5 _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_ROESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H_ROESY _NMR_spec_expt.Entry_ID 6616 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 1H_ROESY _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 1 _NMR_spec_expt.Software_label $NMRView5 _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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6616 _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 . . . 1 $citations . . 1 $citations 6616 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6616 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $P5_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 6616 1 2 '1H COSY' 1 $sample_1 isotropic 6616 1 3 '1H NOESY' 1 $sample_1 isotropic 6616 1 4 '1H ROESY' 1 $sample_1 isotropic 6616 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRView5 . . 6616 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 4.040 0.02 . 2 . . . . 1 GLY HA1 . 6616 1 2 . 1 1 2 2 LYS H H 1 8.100 0.02 . 1 . . . . 2 LYS HN . 6616 1 3 . 1 1 2 2 LYS HA H 1 4.477 0.02 . 1 . . . . 2 LYS HA . 6616 1 4 . 1 1 2 2 LYS HB2 H 1 1.843 0.02 . 2 . . . . 2 LYS HB1 . 6616 1 5 . 1 1 2 2 LYS HB3 H 1 1.911 0.02 . 2 . . . . 2 LYS HB2 . 6616 1 6 . 1 1 2 2 LYS HG2 H 1 1.522 0.02 . 2 . . . . 2 LYS HG1 . 6616 1 7 . 1 1 2 2 LYS HG3 H 1 1.761 0.02 . 2 . . . . 2 LYS HG2 . 6616 1 8 . 1 1 2 2 LYS HE2 H 1 3.041 0.02 . 2 . . . . 2 LYS HE2 . 6616 1 9 . 1 1 3 3 VAL H H 1 8.174 0.02 . 1 . . . . 3 VAL HN . 6616 1 10 . 1 1 3 3 VAL HA H 1 4.050 0.02 . 1 . . . . 3 VAL HA . 6616 1 11 . 1 1 3 3 VAL HB H 1 2.129 0.02 . 1 . . . . 3 VAL HB . 6616 1 12 . 1 1 3 3 VAL HG11 H 1 1.054 0.02 . 2 . . . . 3 VAL HG1 . 6616 1 13 . 1 1 3 3 VAL HG12 H 1 1.054 0.02 . 2 . . . . 3 VAL HG1 . 6616 1 14 . 1 1 3 3 VAL HG13 H 1 1.054 0.02 . 2 . . . . 3 VAL HG1 . 6616 1 15 . 1 1 3 3 VAL HG21 H 1 1.003 0.02 . 2 . . . . 3 VAL HG2 . 6616 1 16 . 1 1 3 3 VAL HG22 H 1 1.003 0.02 . 2 . . . . 3 VAL HG2 . 6616 1 17 . 1 1 3 3 VAL HG23 H 1 1.003 0.02 . 2 . . . . 3 VAL HG2 . 6616 1 18 . 1 1 4 4 LEU H H 1 7.920 0.02 . 1 . . . . 4 LEU HN . 6616 1 19 . 1 1 4 4 LEU HA H 1 4.358 0.02 . 1 . . . . 4 LEU HA . 6616 1 20 . 1 1 4 4 LEU HB2 H 1 1.724 0.02 . 2 . . . . 4 LEU HB2 . 6616 1 21 . 1 1 4 4 LEU HD11 H 1 0.988 0.02 . 2 . . . . 4 LEU HD1 . 6616 1 22 . 1 1 4 4 LEU HD12 H 1 0.988 0.02 . 2 . . . . 4 LEU HD1 . 6616 1 23 . 1 1 4 4 LEU HD13 H 1 0.988 0.02 . 2 . . . . 4 LEU HD1 . 6616 1 24 . 1 1 4 4 LEU HD21 H 1 0.929 0.02 . 2 . . . . 4 LEU HD2 . 6616 1 25 . 1 1 4 4 LEU HD22 H 1 0.929 0.02 . 2 . . . . 4 LEU HD2 . 6616 1 26 . 1 1 4 4 LEU HD23 H 1 0.929 0.02 . 2 . . . . 4 LEU HD2 . 6616 1 27 . 1 1 5 5 ASP H H 1 8.078 0.02 . 1 . . . . 5 ASP HN . 6616 1 28 . 1 1 5 5 ASP HA H 1 4.526 0.02 . 1 . . . . 5 ASP HA . 6616 1 29 . 1 1 5 5 ASP HB2 H 1 2.757 0.02 . 2 . . . . 5 ASP HB1 . 6616 1 30 . 1 1 5 5 ASP HB3 H 1 2.790 0.02 . 2 . . . . 5 ASP HB2 . 6616 1 31 . 1 1 6 6 LYS H H 1 7.943 0.02 . 1 . . . . 6 LYS HN . 6616 1 32 . 1 1 6 6 LYS HA H 1 4.139 0.02 . 1 . . . . 6 LYS HA . 6616 1 33 . 1 1 6 6 LYS HB2 H 1 1.673 0.02 . 2 . . . . 6 LYS HB1 . 6616 1 34 . 1 1 6 6 LYS HB3 H 1 1.824 0.02 . 2 . . . . 6 LYS HB2 . 6616 1 35 . 1 1 6 6 LYS HG2 H 1 1.377 0.02 . 2 . . . . 6 LYS HG2 . 6616 1 36 . 1 1 7 7 PHE H H 1 8.101 0.02 . 1 . . . . 7 PHE HN . 6616 1 37 . 1 1 7 7 PHE HA H 1 4.477 0.02 . 1 . . . . 7 PHE HA . 6616 1 38 . 1 1 7 7 PHE HB2 H 1 3.163 0.02 . 2 . . . . 7 PHE HB1 . 6616 1 39 . 1 1 7 7 PHE HB3 H 1 3.233 0.02 . 2 . . . . 7 PHE HB2 . 6616 1 40 . 1 1 7 7 PHE HD1 H 1 7.242 0.02 . 1 . . . . 7 PHE HD1 . 6616 1 41 . 1 1 7 7 PHE HD2 H 1 7.242 0.02 . 1 . . . . 7 PHE HD2 . 6616 1 42 . 1 1 7 7 PHE HE1 H 1 7.314 0.02 . 1 . . . . 7 PHE HE1 . 6616 1 43 . 1 1 7 7 PHE HE2 H 1 7.314 0.02 . 1 . . . . 7 PHE HE2 . 6616 1 44 . 1 1 8 8 GLY H H 1 8.423 0.02 . 1 . . . . 8 GLY HN . 6616 1 45 . 1 1 8 8 GLY HA2 H 1 3.796 0.02 . 2 . . . . 8 GLY HA1 . 6616 1 46 . 1 1 8 8 GLY HA3 H 1 3.996 0.02 . 2 . . . . 8 GLY HA2 . 6616 1 47 . 1 1 9 9 LYS H H 1 7.872 0.02 . 1 . . . . 9 LYS HN . 6616 1 48 . 1 1 9 9 LYS HA H 1 4.215 0.02 . 1 . . . . 9 LYS HA . 6616 1 49 . 1 1 9 9 LYS HB2 H 1 1.745 0.02 . 2 . . . . 9 LYS HB1 . 6616 1 50 . 1 1 9 9 LYS HB3 H 1 1.939 0.02 . 2 . . . . 9 LYS HB2 . 6616 1 51 . 1 1 9 9 LYS HG2 H 1 1.520 0.02 . 2 . . . . 9 LYS HG2 . 6616 1 52 . 1 1 9 9 LYS HD2 H 1 1.649 0.02 . 2 . . . . 9 LYS HD2 . 6616 1 53 . 1 1 10 10 ILE H H 1 7.726 0.02 . 1 . . . . 10 ILE HN . 6616 1 54 . 1 1 10 10 ILE HA H 1 3.944 0.02 . 1 . . . . 10 ILE HA . 6616 1 55 . 1 1 10 10 ILE HB H 1 2.025 0.02 . 1 . . . . 10 ILE HB . 6616 1 56 . 1 1 10 10 ILE HG12 H 1 1.236 0.02 . 1 . . . . 10 ILE HG1 . 6616 1 57 . 1 1 10 10 ILE HG13 H 1 1.236 0.02 . 1 . . . . 10 ILE HG1 . 6616 1 58 . 1 1 10 10 ILE HD11 H 1 0.937 0.02 . 1 . . . . 10 ILE HD1 . 6616 1 59 . 1 1 10 10 ILE HD12 H 1 0.937 0.02 . 1 . . . . 10 ILE HD1 . 6616 1 60 . 1 1 10 10 ILE HD13 H 1 0.937 0.02 . 1 . . . . 10 ILE HD1 . 6616 1 61 . 1 1 11 11 VAL H H 1 8.064 0.02 . 1 . . . . 11 VAL HN . 6616 1 62 . 1 1 11 11 VAL HA H 1 3.602 0.02 . 1 . . . . 11 VAL HA . 6616 1 63 . 1 1 11 11 VAL HB H 1 1.931 0.02 . 1 . . . . 11 VAL HB . 6616 1 64 . 1 1 11 11 VAL HG11 H 1 0.895 0.02 . 2 . . . . 11 VAL HG1 . 6616 1 65 . 1 1 11 11 VAL HG12 H 1 0.895 0.02 . 2 . . . . 11 VAL HG1 . 6616 1 66 . 1 1 11 11 VAL HG13 H 1 0.895 0.02 . 2 . . . . 11 VAL HG1 . 6616 1 67 . 1 1 11 11 VAL HG21 H 1 0.863 0.02 . 2 . . . . 11 VAL HG2 . 6616 1 68 . 1 1 11 11 VAL HG22 H 1 0.863 0.02 . 2 . . . . 11 VAL HG2 . 6616 1 69 . 1 1 11 11 VAL HG23 H 1 0.863 0.02 . 2 . . . . 11 VAL HG2 . 6616 1 70 . 1 1 12 12 GLY H H 1 8.052 0.02 . 1 . . . . 12 GLY HN . 6616 1 71 . 1 1 12 12 GLY HA2 H 1 3.805 0.02 . 2 . . . . 12 GLY HA1 . 6616 1 72 . 1 1 12 12 GLY HA3 H 1 3.890 0.02 . 2 . . . . 12 GLY HA2 . 6616 1 73 . 1 1 13 13 LYS H H 1 7.567 0.02 . 1 . . . . 13 LYS HN . 6616 1 74 . 1 1 13 13 LYS HA H 1 4.147 0.02 . 1 . . . . 13 LYS HA . 6616 1 75 . 1 1 13 13 LYS HB2 H 1 1.749 0.02 . 2 . . . . 13 LYS HB1 . 6616 1 76 . 1 1 13 13 LYS HB3 H 1 2.061 0.02 . 2 . . . . 13 LYS HB2 . 6616 1 77 . 1 1 13 13 LYS HG2 H 1 1.670 0.02 . 2 . . . . 13 LYS HG2 . 6616 1 78 . 1 1 13 13 LYS HE2 H 1 3.030 0.02 . 2 . . . . 13 LYS HE2 . 6616 1 79 . 1 1 14 14 VAL H H 1 8.009 0.02 . 1 . . . . 14 VAL HN . 6616 1 80 . 1 1 14 14 VAL HA H 1 3.701 0.02 . 1 . . . . 14 VAL HA . 6616 1 81 . 1 1 14 14 VAL HB H 1 2.282 0.02 . 1 . . . . 14 VAL HB . 6616 1 82 . 1 1 14 14 VAL HG11 H 1 0.965 0.02 . 2 . . . . 14 VAL HG1 . 6616 1 83 . 1 1 14 14 VAL HG12 H 1 0.965 0.02 . 2 . . . . 14 VAL HG1 . 6616 1 84 . 1 1 14 14 VAL HG13 H 1 0.965 0.02 . 2 . . . . 14 VAL HG1 . 6616 1 85 . 1 1 14 14 VAL HG21 H 1 1.054 0.02 . 2 . . . . 14 VAL HG2 . 6616 1 86 . 1 1 14 14 VAL HG22 H 1 1.054 0.02 . 2 . . . . 14 VAL HG2 . 6616 1 87 . 1 1 14 14 VAL HG23 H 1 1.054 0.02 . 2 . . . . 14 VAL HG2 . 6616 1 88 . 1 1 15 15 LEU H H 1 8.565 0.02 . 1 . . . . 15 LEU HN . 6616 1 89 . 1 1 15 15 LEU HA H 1 4.089 0.02 . 1 . . . . 15 LEU HA . 6616 1 90 . 1 1 15 15 LEU HB2 H 1 1.896 0.02 . 2 . . . . 15 LEU HB2 . 6616 1 91 . 1 1 15 15 LEU HG H 1 1.534 0.02 . 1 . . . . 15 LEU HG . 6616 1 92 . 1 1 15 15 LEU HD11 H 1 0.891 0.02 . 2 . . . . 15 LEU HD1 . 6616 1 93 . 1 1 15 15 LEU HD12 H 1 0.891 0.02 . 2 . . . . 15 LEU HD1 . 6616 1 94 . 1 1 15 15 LEU HD13 H 1 0.891 0.02 . 2 . . . . 15 LEU HD1 . 6616 1 95 . 1 1 16 16 LYS H H 1 7.766 0.02 . 1 . . . . 16 LYS HN . 6616 1 96 . 1 1 16 16 LYS HA H 1 4.019 0.02 . 1 . . . . 16 LYS HA . 6616 1 97 . 1 1 16 16 LYS HB2 H 1 1.743 0.02 . 2 . . . . 16 LYS HB1 . 6616 1 98 . 1 1 16 16 LYS HB3 H 1 2.014 0.02 . 2 . . . . 16 LYS HB2 . 6616 1 99 . 1 1 16 16 LYS HG2 H 1 1.500 0.02 . 2 . . . . 16 LYS HG2 . 6616 1 100 . 1 1 17 17 GLN H H 1 7.802 0.02 . 1 . . . . 17 GLN HN . 6616 1 101 . 1 1 17 17 GLN HA H 1 4.232 0.02 . 1 . . . . 17 GLN HA . 6616 1 102 . 1 1 17 17 GLN HB2 H 1 2.277 0.02 . 2 . . . . 17 GLN HB1 . 6616 1 103 . 1 1 17 17 GLN HB3 H 1 2.320 0.02 . 2 . . . . 17 GLN HB2 . 6616 1 104 . 1 1 17 17 GLN HG2 H 1 2.485 0.02 . 2 . . . . 17 GLN HG2 . 6616 1 105 . 1 1 18 18 LEU H H 1 8.503 0.02 . 1 . . . . 18 LEU HN . 6616 1 106 . 1 1 18 18 LEU HA H 1 4.181 0.02 . 1 . . . . 18 LEU HA . 6616 1 107 . 1 1 18 18 LEU HB2 H 1 1.916 0.02 . 2 . . . . 18 LEU HB2 . 6616 1 108 . 1 1 18 18 LEU HG H 1 1.615 0.02 . 1 . . . . 18 LEU HG . 6616 1 109 . 1 1 18 18 LEU HD11 H 1 0.888 0.02 . 2 . . . . 18 LEU HD1 . 6616 1 110 . 1 1 18 18 LEU HD12 H 1 0.888 0.02 . 2 . . . . 18 LEU HD1 . 6616 1 111 . 1 1 18 18 LEU HD13 H 1 0.888 0.02 . 2 . . . . 18 LEU HD1 . 6616 1 112 . 1 1 19 19 LYS H H 1 8.231 0.02 . 1 . . . . 19 LYS HN . 6616 1 113 . 1 1 19 19 LYS HA H 1 4.079 0.02 . 1 . . . . 19 LYS HA . 6616 1 114 . 1 1 19 19 LYS HB2 H 1 1.607 0.02 . 2 . . . . 19 LYS HB1 . 6616 1 115 . 1 1 19 19 LYS HB3 H 1 1.989 0.02 . 2 . . . . 19 LYS HB2 . 6616 1 116 . 1 1 19 19 LYS HG2 H 1 1.531 0.02 . 2 . . . . 19 LYS HG2 . 6616 1 117 . 1 1 20 20 LYS H H 1 7.722 0.02 . 1 . . . . 20 LYS HN . 6616 1 118 . 1 1 20 20 LYS HA H 1 4.196 0.02 . 1 . . . . 20 LYS HA . 6616 1 119 . 1 1 20 20 LYS HB2 H 1 1.627 0.02 . 2 . . . . 20 LYS HB1 . 6616 1 120 . 1 1 20 20 LYS HB3 H 1 1.753 0.02 . 2 . . . . 20 LYS HB2 . 6616 1 121 . 1 1 20 20 LYS HG2 H 1 1.499 0.02 . 2 . . . . 20 LYS HG2 . 6616 1 122 . 1 1 21 21 VAL H H 1 7.772 0.02 . 1 . . . . 21 VAL HN . 6616 1 123 . 1 1 21 21 VAL HA H 1 4.045 0.02 . 1 . . . . 21 VAL HA . 6616 1 124 . 1 1 21 21 VAL HB H 1 2.236 0.02 . 1 . . . . 21 VAL HB . 6616 1 125 . 1 1 21 21 VAL HG11 H 1 1.003 0.02 . 2 . . . . 21 VAL HG1 . 6616 1 126 . 1 1 21 21 VAL HG12 H 1 1.003 0.02 . 2 . . . . 21 VAL HG1 . 6616 1 127 . 1 1 21 21 VAL HG13 H 1 1.003 0.02 . 2 . . . . 21 VAL HG1 . 6616 1 128 . 1 1 21 21 VAL HG21 H 1 1.057 0.02 . 2 . . . . 21 VAL HG2 . 6616 1 129 . 1 1 21 21 VAL HG22 H 1 1.057 0.02 . 2 . . . . 21 VAL HG2 . 6616 1 130 . 1 1 21 21 VAL HG23 H 1 1.057 0.02 . 2 . . . . 21 VAL HG2 . 6616 1 131 . 1 1 22 22 SER H H 1 8.115 0.02 . 1 . . . . 22 SER HN . 6616 1 132 . 1 1 22 22 SER HA H 1 4.300 0.02 . 1 . . . . 22 SER HA . 6616 1 133 . 1 1 22 22 SER HB2 H 1 4.003 0.02 . 2 . . . . 22 SER HB2 . 6616 1 134 . 1 1 23 23 ALA H H 1 7.744 0.02 . 1 . . . . 23 ALA HN . 6616 1 135 . 1 1 23 23 ALA HA H 1 4.335 0.02 . 1 . . . . 23 ALA HA . 6616 1 136 . 1 1 23 23 ALA HB1 H 1 1.556 0.02 . 1 . . . . 23 ALA HB . 6616 1 137 . 1 1 23 23 ALA HB2 H 1 1.556 0.02 . 1 . . . . 23 ALA HB . 6616 1 138 . 1 1 23 23 ALA HB3 H 1 1.556 0.02 . 1 . . . . 23 ALA HB . 6616 1 139 . 1 1 24 24 VAL H H 1 8.106 0.02 . 1 . . . . 24 VAL HN . 6616 1 140 . 1 1 24 24 VAL HA H 1 3.921 0.02 . 1 . . . . 24 VAL HA . 6616 1 141 . 1 1 24 24 VAL HB H 1 2.248 0.02 . 1 . . . . 24 VAL HB . 6616 1 142 . 1 1 24 24 VAL HG11 H 1 1.012 0.02 . 2 . . . . 24 VAL HG1 . 6616 1 143 . 1 1 24 24 VAL HG12 H 1 1.012 0.02 . 2 . . . . 24 VAL HG1 . 6616 1 144 . 1 1 24 24 VAL HG13 H 1 1.012 0.02 . 2 . . . . 24 VAL HG1 . 6616 1 145 . 1 1 24 24 VAL HG21 H 1 1.107 0.02 . 2 . . . . 24 VAL HG2 . 6616 1 146 . 1 1 24 24 VAL HG22 H 1 1.107 0.02 . 2 . . . . 24 VAL HG2 . 6616 1 147 . 1 1 24 24 VAL HG23 H 1 1.107 0.02 . 2 . . . . 24 VAL HG2 . 6616 1 148 . 1 1 25 25 ALA H H 1 8.057 0.02 . 1 . . . . 25 ALA HN . 6616 1 149 . 1 1 25 25 ALA HA H 1 4.296 0.02 . 1 . . . . 25 ALA HA . 6616 1 150 . 1 1 25 25 ALA HB1 H 1 1.468 0.02 . 1 . . . . 25 ALA HB . 6616 1 151 . 1 1 25 25 ALA HB2 H 1 1.468 0.02 . 1 . . . . 25 ALA HB . 6616 1 152 . 1 1 25 25 ALA HB3 H 1 1.468 0.02 . 1 . . . . 25 ALA HB . 6616 1 153 . 1 1 26 26 LYS H H 1 7.807 0.02 . 1 . . . . 26 LYS HN . 6616 1 154 . 1 1 26 26 LYS HA H 1 4.336 0.02 . 1 . . . . 26 LYS HA . 6616 1 155 . 1 1 26 26 LYS HB2 H 1 1.745 0.02 . 2 . . . . 26 LYS HB1 . 6616 1 156 . 1 1 26 26 LYS HB3 H 1 1.924 0.02 . 2 . . . . 26 LYS HB2 . 6616 1 157 . 1 1 27 27 VAL H H 1 7.745 0.02 . 1 . . . . 27 VAL HN . 6616 1 158 . 1 1 27 27 VAL HA H 1 4.147 0.02 . 1 . . . . 27 VAL HA . 6616 1 159 . 1 1 27 27 VAL HB H 1 2.167 0.02 . 1 . . . . 27 VAL HB . 6616 1 160 . 1 1 27 27 VAL HG21 H 1 1.014 0.02 . 2 . . . . 27 VAL HG2 . 6616 1 161 . 1 1 27 27 VAL HG22 H 1 1.014 0.02 . 2 . . . . 27 VAL HG2 . 6616 1 162 . 1 1 27 27 VAL HG23 H 1 1.014 0.02 . 2 . . . . 27 VAL HG2 . 6616 1 stop_ save_