data_15286 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15286 _Entry.Title ; NMR structure of Bungatoxin from Bungarus Candidus (Malayan Krait venom) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-06 _Entry.Accession_date 2007-06-06 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'chemicalshift values of Bungatoxin' _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 Vivekanandan Subramanian . . . 15286 2 Seetharama 'D Jois' . . . 15286 3 Manjunatha Kini . . . 15286 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15286 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 395 15286 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 . . 2012-08-03 2007-06-06 original author . 15286 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15286 _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 'chemical shift values for Bungatoxin' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 Vivekanandan Subramanian . . . 15286 1 2 Seetharama 'D Jois' . . . 15286 1 3 Manjunatha Kini . . . 15286 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Bungatoxin 15286 1 'NMR structure' 15286 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15286 _Assembly.ID 1 _Assembly.Name Bungatoxin _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 7442.24 _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 Bungatoxin 1 $Bungatoxin A . no native no no . . . 15286 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 Bungatoxin 1 CYS 3 3 SG . 1 Bungatoxin 1 CYS 24 24 SG . Bungatoxin 3 cys SG . Bungatoxin 24 cys SG 15286 1 2 disulphide 1 . 1 Bungatoxin 1 CYS 6 6 SG . 1 Bungatoxin 1 CYS 11 11 SG . Bungatoxin 6 cys SG . Bungatoxin 11 cys SG 15286 1 3 disulphide 1 . 1 Bungatoxin 1 CYS 17 17 SG . 1 Bungatoxin 1 CYS 42 42 SG . Bungatoxin 17 cys SG . Bungatoxin 42 cys SG 15286 1 4 disulphide 1 . 1 Bungatoxin 1 CYS 46 46 SG . 1 Bungatoxin 1 CYS 57 57 SG . Bungatoxin 46 cys SG . Bungatoxin 57 cys SG 15286 1 5 disulphide 1 . 1 Bungatoxin 1 CYS 58 58 SG . 1 Bungatoxin 1 CYS 63 63 SG . Bungatoxin 58 cys SG . Bungatoxin 63 cys SG 15286 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'nonconventional toxin' 15286 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bungatoxin _Entity.Sf_category entity _Entity.Sf_framecode Bungatoxin _Entity.Entry_ID 15286 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Bungatoxin _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 ; LTCLICPEKDCQKVHTCRNE EKICVKRFYDKNQLGWRAQR GCAVSCPKAKPNETVQCCST DKCNK ; _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 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2015-11-26 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 2JQP . "Nmr Structure Determination Of Bungatoxin From Bungarus Candidus (Malayan Krait)" . . . . . 100.00 65 100.00 100.00 4.23e-38 . . . . 15286 1 2 no GB AAL30059 . "weak toxin 1 [Bungarus candidus]" . . . . . 100.00 86 100.00 100.00 8.61e-39 . . . . 15286 1 3 no GB AAL30060 . "weak toxin 2 [Bungarus candidus]" . . . . . 100.00 86 98.46 98.46 1.80e-37 . . . . 15286 1 4 no GB AAL30061 . "weak toxin 3 [Bungarus candidus]" . . . . . 100.00 86 96.92 98.46 9.82e-38 . . . . 15286 1 5 no SP Q8AY49 . "RecName: Full=Weak toxin 3; Flags: Precursor" . . . . . 100.00 86 96.92 98.46 9.82e-38 . . . . 15286 1 6 no SP Q8AY50 . "RecName: Full=Weak toxin 2; Flags: Precursor" . . . . . 100.00 86 98.46 98.46 1.80e-37 . . . . 15286 1 7 no SP Q8AY51 . "RecName: Full=Weak toxin 1; Flags: Precursor" . . . . . 100.00 86 100.00 100.00 8.61e-39 . . . . 15286 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 . LEU . 15286 1 2 . THR . 15286 1 3 . CYS . 15286 1 4 . LEU . 15286 1 5 . ILE . 15286 1 6 . CYS . 15286 1 7 . PRO . 15286 1 8 . GLU . 15286 1 9 . LYS . 15286 1 10 . ASP . 15286 1 11 . CYS . 15286 1 12 . GLN . 15286 1 13 . LYS . 15286 1 14 . VAL . 15286 1 15 . HIS . 15286 1 16 . THR . 15286 1 17 . CYS . 15286 1 18 . ARG . 15286 1 19 . ASN . 15286 1 20 . GLU . 15286 1 21 . GLU . 15286 1 22 . LYS . 15286 1 23 . ILE . 15286 1 24 . CYS . 15286 1 25 . VAL . 15286 1 26 . LYS . 15286 1 27 . ARG . 15286 1 28 . PHE . 15286 1 29 . TYR . 15286 1 30 . ASP . 15286 1 31 . LYS . 15286 1 32 . ASN . 15286 1 33 . GLN . 15286 1 34 . LEU . 15286 1 35 . GLY . 15286 1 36 . TRP . 15286 1 37 . ARG . 15286 1 38 . ALA . 15286 1 39 . GLN . 15286 1 40 . ARG . 15286 1 41 . GLY . 15286 1 42 . CYS . 15286 1 43 . ALA . 15286 1 44 . VAL . 15286 1 45 . SER . 15286 1 46 . CYS . 15286 1 47 . PRO . 15286 1 48 . LYS . 15286 1 49 . ALA . 15286 1 50 . LYS . 15286 1 51 . PRO . 15286 1 52 . ASN . 15286 1 53 . GLU . 15286 1 54 . THR . 15286 1 55 . VAL . 15286 1 56 . GLN . 15286 1 57 . CYS . 15286 1 58 . CYS . 15286 1 59 . SER . 15286 1 60 . THR . 15286 1 61 . ASP . 15286 1 62 . LYS . 15286 1 63 . CYS . 15286 1 64 . ASN . 15286 1 65 . LYS . 15286 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 . LEU 1 1 15286 1 . THR 2 2 15286 1 . CYS 3 3 15286 1 . LEU 4 4 15286 1 . ILE 5 5 15286 1 . CYS 6 6 15286 1 . PRO 7 7 15286 1 . GLU 8 8 15286 1 . LYS 9 9 15286 1 . ASP 10 10 15286 1 . CYS 11 11 15286 1 . GLN 12 12 15286 1 . LYS 13 13 15286 1 . VAL 14 14 15286 1 . HIS 15 15 15286 1 . THR 16 16 15286 1 . CYS 17 17 15286 1 . ARG 18 18 15286 1 . ASN 19 19 15286 1 . GLU 20 20 15286 1 . GLU 21 21 15286 1 . LYS 22 22 15286 1 . ILE 23 23 15286 1 . CYS 24 24 15286 1 . VAL 25 25 15286 1 . LYS 26 26 15286 1 . ARG 27 27 15286 1 . PHE 28 28 15286 1 . TYR 29 29 15286 1 . ASP 30 30 15286 1 . LYS 31 31 15286 1 . ASN 32 32 15286 1 . GLN 33 33 15286 1 . LEU 34 34 15286 1 . GLY 35 35 15286 1 . TRP 36 36 15286 1 . ARG 37 37 15286 1 . ALA 38 38 15286 1 . GLN 39 39 15286 1 . ARG 40 40 15286 1 . GLY 41 41 15286 1 . CYS 42 42 15286 1 . ALA 43 43 15286 1 . VAL 44 44 15286 1 . SER 45 45 15286 1 . CYS 46 46 15286 1 . PRO 47 47 15286 1 . LYS 48 48 15286 1 . ALA 49 49 15286 1 . LYS 50 50 15286 1 . PRO 51 51 15286 1 . ASN 52 52 15286 1 . GLU 53 53 15286 1 . THR 54 54 15286 1 . VAL 55 55 15286 1 . GLN 56 56 15286 1 . CYS 57 57 15286 1 . CYS 58 58 15286 1 . SER 59 59 15286 1 . THR 60 60 15286 1 . ASP 61 61 15286 1 . LYS 62 62 15286 1 . CYS 63 63 15286 1 . ASN 64 64 15286 1 . LYS 65 65 15286 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 15286 _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 $Bungatoxin . 92438 . . 'Bungarus Candidus' . . . Eukaryota Metazoa Bungarus Candidus . . . . . . . . . . . . . . . . . . . . . 15286 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 15286 _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 $Bungatoxin . 'purified from the natural source' 'Bungarus Candidus snake venom' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15286 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15286 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'Bungatoxin from Bangarus Candidus' 'natural abundance' . . 1 $Bungatoxin . . 1 . . mM . . . . 15286 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15286 1 3 D2O . . . . . . . 10 . . % . . . . 15286 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15286 _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' 0 . M 15286 1 pH 5.5 . pH 15286 1 pressure 1 . atm 15286 1 temperature 300 1 K 15286 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15286 _Software.ID 1 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 15286 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15286 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 15286 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15286 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15286 _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 . 800 . . . 15286 1 2 spectrometer_2 Bruker Avance . 500 . . . 15286 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 15286 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15286 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15286 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15286 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 15286 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15286 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 15286 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 15286 1 2 '2D 1H-1H NOESY' . . . 15286 1 3 '2D DQF-COSY' . . . 15286 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 $DYANA . . 15286 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 LEU HA H 1 4.202 0.020 . 1 . . . . 1 LEU HA . 15286 1 2 . 1 1 1 1 LEU HB2 H 1 1.448 0.020 . 2 . . . . 1 LEU HB2 . 15286 1 3 . 1 1 1 1 LEU HD11 H 1 0.717 0.020 . 2 . . . . 1 LEU HD1 . 15286 1 4 . 1 1 1 1 LEU HD12 H 1 0.717 0.020 . 2 . . . . 1 LEU HD1 . 15286 1 5 . 1 1 1 1 LEU HD13 H 1 0.717 0.020 . 2 . . . . 1 LEU HD1 . 15286 1 6 . 1 1 2 2 THR H H 1 8.466 0.020 . 1 . . . . 2 THR H . 15286 1 7 . 1 1 2 2 THR HA H 1 4.971 0.020 . 1 . . . . 2 THR HA . 15286 1 8 . 1 1 2 2 THR HB H 1 3.707 0.020 . 1 . . . . 2 THR HB . 15286 1 9 . 1 1 2 2 THR HG21 H 1 0.998 0.020 . 1 . . . . 2 THR HG2 . 15286 1 10 . 1 1 2 2 THR HG22 H 1 0.998 0.020 . 1 . . . . 2 THR HG2 . 15286 1 11 . 1 1 2 2 THR HG23 H 1 0.998 0.020 . 1 . . . . 2 THR HG2 . 15286 1 12 . 1 1 3 3 CYS H H 1 8.146 0.020 . 1 . . . . 3 CYS H . 15286 1 13 . 1 1 3 3 CYS HA H 1 5.065 0.020 . 1 . . . . 3 CYS HA . 15286 1 14 . 1 1 3 3 CYS HB2 H 1 2.574 0.020 . 2 . . . . 3 CYS HB2 . 15286 1 15 . 1 1 3 3 CYS HB3 H 1 2.964 0.020 . 2 . . . . 3 CYS HB3 . 15286 1 16 . 1 1 4 4 LEU H H 1 8.937 0.020 . 1 . . . . 4 LEU H . 15286 1 17 . 1 1 4 4 LEU HA H 1 4.859 0.020 . 1 . . . . 4 LEU HA . 15286 1 18 . 1 1 4 4 LEU HB2 H 1 1.489 0.020 . 2 . . . . 4 LEU HB2 . 15286 1 19 . 1 1 4 4 LEU HD21 H 1 0.746 0.020 . 2 . . . . 4 LEU HD2 . 15286 1 20 . 1 1 4 4 LEU HD22 H 1 0.746 0.020 . 2 . . . . 4 LEU HD2 . 15286 1 21 . 1 1 4 4 LEU HD23 H 1 0.746 0.020 . 2 . . . . 4 LEU HD2 . 15286 1 22 . 1 1 5 5 ILE H H 1 7.981 0.020 . 1 . . . . 5 ILE H . 15286 1 23 . 1 1 5 5 ILE HA H 1 4.796 0.020 . 1 . . . . 5 ILE HA . 15286 1 24 . 1 1 5 5 ILE HB H 1 1.677 0.020 . 1 . . . . 5 ILE HB . 15286 1 25 . 1 1 5 5 ILE HD11 H 1 0.665 0.020 . 1 . . . . 5 ILE HD1 . 15286 1 26 . 1 1 5 5 ILE HD12 H 1 0.665 0.020 . 1 . . . . 5 ILE HD1 . 15286 1 27 . 1 1 5 5 ILE HD13 H 1 0.665 0.020 . 1 . . . . 5 ILE HD1 . 15286 1 28 . 1 1 5 5 ILE HG12 H 1 0.931 0.020 . 2 . . . . 5 ILE HG12 . 15286 1 29 . 1 1 5 5 ILE HG13 H 1 1.486 0.020 . 2 . . . . 5 ILE HG13 . 15286 1 30 . 1 1 5 5 ILE HG21 H 1 0.742 0.020 . 1 . . . . 5 ILE HG2 . 15286 1 31 . 1 1 5 5 ILE HG22 H 1 0.742 0.020 . 1 . . . . 5 ILE HG2 . 15286 1 32 . 1 1 5 5 ILE HG23 H 1 0.742 0.020 . 1 . . . . 5 ILE HG2 . 15286 1 33 . 1 1 6 6 CYS H H 1 7.441 0.020 . 1 . . . . 6 CYS H . 15286 1 34 . 1 1 6 6 CYS HA H 1 5.240 0.020 . 1 . . . . 6 CYS HA . 15286 1 35 . 1 1 6 6 CYS HB2 H 1 3.446 0.020 . 2 . . . . 6 CYS HB2 . 15286 1 36 . 1 1 6 6 CYS HB3 H 1 3.943 0.020 . 2 . . . . 6 CYS HB3 . 15286 1 37 . 1 1 7 7 PRO HA H 1 4.934 0.020 . 1 . . . . 7 PRO HA . 15286 1 38 . 1 1 7 7 PRO HB2 H 1 2.184 0.020 . 2 . . . . 7 PRO HB2 . 15286 1 39 . 1 1 7 7 PRO HB3 H 1 2.324 0.020 . 2 . . . . 7 PRO HB3 . 15286 1 40 . 1 1 7 7 PRO HD2 H 1 3.773 0.020 . 2 . . . . 7 PRO HD2 . 15286 1 41 . 1 1 7 7 PRO HD3 H 1 4.095 0.020 . 2 . . . . 7 PRO HD3 . 15286 1 42 . 1 1 7 7 PRO HG3 H 1 1.909 0.020 . 2 . . . . 7 PRO HG3 . 15286 1 43 . 1 1 8 8 GLU H H 1 8.160 0.020 . 1 . . . . 8 GLU H . 15286 1 44 . 1 1 8 8 GLU HA H 1 4.451 0.020 . 1 . . . . 8 GLU HA . 15286 1 45 . 1 1 8 8 GLU HB2 H 1 1.963 0.020 . 2 . . . . 8 GLU HB2 . 15286 1 46 . 1 1 8 8 GLU HB3 H 1 2.147 0.020 . 2 . . . . 8 GLU HB3 . 15286 1 47 . 1 1 8 8 GLU HG2 H 1 2.281 0.020 . 2 . . . . 8 GLU HG2 . 15286 1 48 . 1 1 8 8 GLU HG3 H 1 2.649 0.020 . 2 . . . . 8 GLU HG3 . 15286 1 49 . 1 1 9 9 LYS H H 1 8.788 0.020 . 1 . . . . 9 LYS H . 15286 1 50 . 1 1 9 9 LYS HA H 1 4.472 0.020 . 1 . . . . 9 LYS HA . 15286 1 51 . 1 1 9 9 LYS HD2 H 1 1.374 0.020 . 2 . . . . 9 LYS HD2 . 15286 1 52 . 1 1 9 9 LYS HD3 H 1 1.374 0.020 . 2 . . . . 9 LYS HD3 . 15286 1 53 . 1 1 9 9 LYS HE2 H 1 3.381 0.020 . 2 . . . . 9 LYS HE2 . 15286 1 54 . 1 1 9 9 LYS HE3 H 1 3.381 0.020 . 2 . . . . 9 LYS HE3 . 15286 1 55 . 1 1 9 9 LYS HG2 H 1 1.165 0.020 . 2 . . . . 9 LYS HG2 . 15286 1 56 . 1 1 9 9 LYS HG3 H 1 1.165 0.020 . 2 . . . . 9 LYS HG3 . 15286 1 57 . 1 1 9 9 LYS HZ1 H 1 6.770 0.020 . 1 . . . . 9 LYS HZ2 . 15286 1 58 . 1 1 9 9 LYS HZ2 H 1 6.770 0.020 . 1 . . . . 9 LYS HZ2 . 15286 1 59 . 1 1 9 9 LYS HZ3 H 1 6.770 0.020 . 1 . . . . 9 LYS HZ2 . 15286 1 60 . 1 1 10 10 ASP H H 1 7.981 0.020 . 1 . . . . 10 ASP H . 15286 1 61 . 1 1 10 10 ASP HA H 1 4.712 0.020 . 1 . . . . 10 ASP HA . 15286 1 62 . 1 1 10 10 ASP HB2 H 1 2.368 0.020 . 2 . . . . 10 ASP HB2 . 15286 1 63 . 1 1 10 10 ASP HB3 H 1 2.575 0.020 . 2 . . . . 10 ASP HB3 . 15286 1 64 . 1 1 11 11 CYS H H 1 7.656 0.020 . 1 . . . . 11 CYS H . 15286 1 65 . 1 1 11 11 CYS HA H 1 4.784 0.020 . 1 . . . . 11 CYS HA . 15286 1 66 . 1 1 11 11 CYS HB2 H 1 3.421 0.020 . 2 . . . . 11 CYS HB2 . 15286 1 67 . 1 1 11 11 CYS HB3 H 1 3.852 0.020 . 2 . . . . 11 CYS HB3 . 15286 1 68 . 1 1 12 12 GLN H H 1 8.753 0.020 . 1 . . . . 12 GLN H . 15286 1 69 . 1 1 12 12 GLN HA H 1 4.586 0.020 . 1 . . . . 12 GLN HA . 15286 1 70 . 1 1 12 12 GLN HB2 H 1 1.785 0.020 . 2 . . . . 12 GLN HB2 . 15286 1 71 . 1 1 12 12 GLN HB3 H 1 2.297 0.020 . 2 . . . . 12 GLN HB3 . 15286 1 72 . 1 1 12 12 GLN HG2 H 1 2.247 0.020 . 2 . . . . 12 GLN HG2 . 15286 1 73 . 1 1 13 13 LYS H H 1 7.248 0.020 . 1 . . . . 13 LYS H . 15286 1 74 . 1 1 13 13 LYS HA H 1 4.421 0.020 . 1 . . . . 13 LYS HA . 15286 1 75 . 1 1 13 13 LYS HB2 H 1 1.676 0.020 . 2 . . . . 13 LYS HB2 . 15286 1 76 . 1 1 13 13 LYS HD2 H 1 1.556 0.020 . 2 . . . . 13 LYS HD2 . 15286 1 77 . 1 1 13 13 LYS HD3 H 1 1.556 0.020 . 2 . . . . 13 LYS HD3 . 15286 1 78 . 1 1 13 13 LYS HG2 H 1 1.409 0.020 . 2 . . . . 13 LYS HG2 . 15286 1 79 . 1 1 13 13 LYS HG3 H 1 1.409 0.020 . 2 . . . . 13 LYS HG3 . 15286 1 80 . 1 1 14 14 VAL H H 1 8.270 0.020 . 1 . . . . 14 VAL H . 15286 1 81 . 1 1 14 14 VAL HA H 1 5.220 0.020 . 1 . . . . 14 VAL HA . 15286 1 82 . 1 1 14 14 VAL HB H 1 1.849 0.020 . 1 . . . . 14 VAL HB . 15286 1 83 . 1 1 14 14 VAL HG11 H 1 0.756 0.020 . 2 . . . . 14 VAL HG1 . 15286 1 84 . 1 1 14 14 VAL HG12 H 1 0.756 0.020 . 2 . . . . 14 VAL HG1 . 15286 1 85 . 1 1 14 14 VAL HG13 H 1 0.756 0.020 . 2 . . . . 14 VAL HG1 . 15286 1 86 . 1 1 15 15 HIS H H 1 8.540 0.020 . 1 . . . . 15 HIS H . 15286 1 87 . 1 1 15 15 HIS HA H 1 4.790 0.020 . 1 . . . . 15 HIS HA . 15286 1 88 . 1 1 15 15 HIS HB2 H 1 3.025 0.020 . 2 . . . . 15 HIS HB2 . 15286 1 89 . 1 1 15 15 HIS HB3 H 1 3.127 0.020 . 2 . . . . 15 HIS HB3 . 15286 1 90 . 1 1 15 15 HIS HD1 H 1 7.249 0.020 . 1 . . . . 15 HIS HD1 . 15286 1 91 . 1 1 15 15 HIS HE1 H 1 8.546 0.020 . 1 . . . . 15 HIS HE1 . 15286 1 92 . 1 1 16 16 THR H H 1 8.475 0.020 . 1 . . . . 16 THR H . 15286 1 93 . 1 1 16 16 THR HA H 1 4.454 0.020 . 1 . . . . 16 THR HA . 15286 1 94 . 1 1 16 16 THR HB H 1 3.868 0.020 . 1 . . . . 16 THR HB . 15286 1 95 . 1 1 16 16 THR HG21 H 1 1.207 0.020 . 1 . . . . 16 THR HG2 . 15286 1 96 . 1 1 16 16 THR HG22 H 1 1.207 0.020 . 1 . . . . 16 THR HG2 . 15286 1 97 . 1 1 16 16 THR HG23 H 1 1.207 0.020 . 1 . . . . 16 THR HG2 . 15286 1 98 . 1 1 17 17 CYS H H 1 8.940 0.020 . 1 . . . . 17 CYS H . 15286 1 99 . 1 1 17 17 CYS HA H 1 4.743 0.020 . 1 . . . . 17 CYS HA . 15286 1 100 . 1 1 17 17 CYS HB2 H 1 2.706 0.020 . 2 . . . . 17 CYS HB2 . 15286 1 101 . 1 1 17 17 CYS HB3 H 1 4.049 0.020 . 2 . . . . 17 CYS HB3 . 15286 1 102 . 1 1 18 18 ARG H H 1 8.944 0.020 . 1 . . . . 18 ARG H . 15286 1 103 . 1 1 18 18 ARG HA H 1 4.256 0.020 . 1 . . . . 18 ARG HA . 15286 1 104 . 1 1 18 18 ARG HB2 H 1 1.760 0.020 . 2 . . . . 18 ARG HB2 . 15286 1 105 . 1 1 18 18 ARG HB3 H 1 2.140 0.020 . 2 . . . . 18 ARG HB3 . 15286 1 106 . 1 1 18 18 ARG HD2 H 1 3.191 0.020 . 2 . . . . 18 ARG HD2 . 15286 1 107 . 1 1 18 18 ARG HD3 H 1 3.236 0.020 . 2 . . . . 18 ARG HD3 . 15286 1 108 . 1 1 18 18 ARG HG2 H 1 1.341 0.020 . 2 . . . . 18 ARG HG2 . 15286 1 109 . 1 1 18 18 ARG HG3 H 1 1.701 0.020 . 2 . . . . 18 ARG HG3 . 15286 1 110 . 1 1 18 18 ARG HH12 H 1 7.377 0.020 . 2 . . . . 18 ARG HH12 . 15286 1 111 . 1 1 19 19 ASN H H 1 8.899 0.020 . 1 . . . . 19 ASN H . 15286 1 112 . 1 1 19 19 ASN HA H 1 4.221 0.020 . 1 . . . . 19 ASN HA . 15286 1 113 . 1 1 19 19 ASN HB2 H 1 2.710 0.020 . 2 . . . . 19 ASN HB2 . 15286 1 114 . 1 1 19 19 ASN HB3 H 1 2.774 0.020 . 2 . . . . 19 ASN HB3 . 15286 1 115 . 1 1 19 19 ASN HD21 H 1 6.945 0.020 . 2 . . . . 19 ASN HD21 . 15286 1 116 . 1 1 19 19 ASN HD22 H 1 7.668 0.020 . 2 . . . . 19 ASN HD22 . 15286 1 117 . 1 1 20 20 GLU H H 1 9.232 0.020 . 1 . . . . 20 GLU H . 15286 1 118 . 1 1 20 20 GLU HA H 1 4.150 0.020 . 1 . . . . 20 GLU HA . 15286 1 119 . 1 1 20 20 GLU HB2 H 1 1.997 0.020 . 2 . . . . 20 GLU HB2 . 15286 1 120 . 1 1 20 20 GLU HB3 H 1 2.037 0.020 . 2 . . . . 20 GLU HB3 . 15286 1 121 . 1 1 20 20 GLU HG2 H 1 2.165 0.020 . 2 . . . . 20 GLU HG2 . 15286 1 122 . 1 1 20 20 GLU HG3 H 1 2.283 0.020 . 2 . . . . 20 GLU HG3 . 15286 1 123 . 1 1 21 21 GLU H H 1 7.549 0.020 . 1 . . . . 21 GLU H . 15286 1 124 . 1 1 21 21 GLU HA H 1 4.047 0.020 . 1 . . . . 21 GLU HA . 15286 1 125 . 1 1 21 21 GLU HB2 H 1 1.644 0.020 . 2 . . . . 21 GLU HB2 . 15286 1 126 . 1 1 21 21 GLU HB3 H 1 1.840 0.020 . 2 . . . . 21 GLU HB3 . 15286 1 127 . 1 1 21 21 GLU HG2 H 1 1.986 0.020 . 2 . . . . 21 GLU HG2 . 15286 1 128 . 1 1 21 21 GLU HG3 H 1 2.594 0.020 . 2 . . . . 21 GLU HG3 . 15286 1 129 . 1 1 22 22 LYS H H 1 7.332 0.020 . 1 . . . . 22 LYS H . 15286 1 130 . 1 1 22 22 LYS HA H 1 4.404 0.020 . 1 . . . . 22 LYS HA . 15286 1 131 . 1 1 22 22 LYS HB2 H 1 1.734 0.020 . 2 . . . . 22 LYS HB2 . 15286 1 132 . 1 1 22 22 LYS HB3 H 1 2.061 0.020 . 2 . . . . 22 LYS HB3 . 15286 1 133 . 1 1 22 22 LYS HD2 H 1 1.637 0.020 . 2 . . . . 22 LYS HD2 . 15286 1 134 . 1 1 22 22 LYS HD3 H 1 1.637 0.020 . 2 . . . . 22 LYS HD3 . 15286 1 135 . 1 1 22 22 LYS HG2 H 1 1.391 0.020 . 2 . . . . 22 LYS HG2 . 15286 1 136 . 1 1 22 22 LYS HG3 H 1 1.391 0.020 . 2 . . . . 22 LYS HG3 . 15286 1 137 . 1 1 23 23 ILE H H 1 8.045 0.020 . 1 . . . . 23 ILE H . 15286 1 138 . 1 1 23 23 ILE HA H 1 4.635 0.020 . 1 . . . . 23 ILE HA . 15286 1 139 . 1 1 23 23 ILE HB H 1 1.694 0.020 . 1 . . . . 23 ILE HB . 15286 1 140 . 1 1 23 23 ILE HD11 H 1 0.747 0.020 . 1 . . . . 23 ILE HD12 . 15286 1 141 . 1 1 23 23 ILE HD12 H 1 0.747 0.020 . 1 . . . . 23 ILE HD12 . 15286 1 142 . 1 1 23 23 ILE HD13 H 1 0.747 0.020 . 1 . . . . 23 ILE HD12 . 15286 1 143 . 1 1 23 23 ILE HG12 H 1 1.006 0.020 . 2 . . . . 23 ILE HG12 . 15286 1 144 . 1 1 23 23 ILE HG13 H 1 1.093 0.020 . 2 . . . . 23 ILE HG13 . 15286 1 145 . 1 1 23 23 ILE HG21 H 1 0.749 0.020 . 1 . . . . 23 ILE HG2 . 15286 1 146 . 1 1 23 23 ILE HG22 H 1 0.749 0.020 . 1 . . . . 23 ILE HG2 . 15286 1 147 . 1 1 23 23 ILE HG23 H 1 0.749 0.020 . 1 . . . . 23 ILE HG2 . 15286 1 148 . 1 1 24 24 CYS H H 1 9.206 0.020 . 1 . . . . 24 CYS H . 15286 1 149 . 1 1 24 24 CYS HA H 1 5.667 0.020 . 1 . . . . 24 CYS HA . 15286 1 150 . 1 1 24 24 CYS HB2 H 1 2.949 0.020 . 2 . . . . 24 CYS HB2 . 15286 1 151 . 1 1 24 24 CYS HB3 H 1 2.949 0.020 . 2 . . . . 24 CYS HB3 . 15286 1 152 . 1 1 25 25 VAL H H 1 9.140 0.020 . 1 . . . . 25 VAL H . 15286 1 153 . 1 1 25 25 VAL HA H 1 5.058 0.020 . 1 . . . . 25 VAL HA . 15286 1 154 . 1 1 25 25 VAL HB H 1 1.798 0.020 . 1 . . . . 25 VAL HB . 15286 1 155 . 1 1 25 25 VAL HG11 H 1 0.799 0.020 . 2 . . . . 25 VAL HG1 . 15286 1 156 . 1 1 25 25 VAL HG12 H 1 0.799 0.020 . 2 . . . . 25 VAL HG1 . 15286 1 157 . 1 1 25 25 VAL HG13 H 1 0.799 0.020 . 2 . . . . 25 VAL HG1 . 15286 1 158 . 1 1 25 25 VAL HG21 H 1 0.875 0.020 . 2 . . . . 25 VAL HG2 . 15286 1 159 . 1 1 25 25 VAL HG22 H 1 0.875 0.020 . 2 . . . . 25 VAL HG2 . 15286 1 160 . 1 1 25 25 VAL HG23 H 1 0.875 0.020 . 2 . . . . 25 VAL HG2 . 15286 1 161 . 1 1 26 26 LYS H H 1 9.024 0.020 . 1 . . . . 26 LYS H . 15286 1 162 . 1 1 26 26 LYS HA H 1 5.071 0.020 . 1 . . . . 26 LYS HA . 15286 1 163 . 1 1 26 26 LYS HB2 H 1 1.809 0.020 . 2 . . . . 26 LYS HB2 . 15286 1 164 . 1 1 26 26 LYS HB3 H 1 1.954 0.020 . 2 . . . . 26 LYS HB3 . 15286 1 165 . 1 1 26 26 LYS HD2 H 1 1.636 0.020 . 2 . . . . 26 LYS HD2 . 15286 1 166 . 1 1 26 26 LYS HD3 H 1 1.636 0.020 . 2 . . . . 26 LYS HD3 . 15286 1 167 . 1 1 26 26 LYS HG2 H 1 1.190 0.020 . 2 . . . . 26 LYS HG2 . 15286 1 168 . 1 1 26 26 LYS HG3 H 1 1.190 0.020 . 2 . . . . 26 LYS HG3 . 15286 1 169 . 1 1 27 27 ARG H H 1 9.218 0.020 . 1 . . . . 27 ARG H . 15286 1 170 . 1 1 27 27 ARG HA H 1 5.775 0.020 . 1 . . . . 27 ARG HA . 15286 1 171 . 1 1 27 27 ARG HB2 H 1 1.691 0.020 . 2 . . . . 27 ARG HB2 . 15286 1 172 . 1 1 27 27 ARG HB3 H 1 1.813 0.020 . 2 . . . . 27 ARG HB3 . 15286 1 173 . 1 1 27 27 ARG HE H 1 6.752 0.020 . 1 . . . . 27 ARG HE . 15286 1 174 . 1 1 27 27 ARG HG2 H 1 1.576 0.020 . 2 . . . . 27 ARG HG2 . 15286 1 175 . 1 1 27 27 ARG HG3 H 1 1.640 0.020 . 2 . . . . 27 ARG HG3 . 15286 1 176 . 1 1 28 28 PHE H H 1 8.645 0.020 . 1 . . . . 28 PHE H . 15286 1 177 . 1 1 28 28 PHE HA H 1 4.992 0.020 . 1 . . . . 28 PHE HA . 15286 1 178 . 1 1 28 28 PHE HB2 H 1 2.535 0.020 . 2 . . . . 28 PHE HB2 . 15286 1 179 . 1 1 28 28 PHE HB3 H 1 2.887 0.020 . 2 . . . . 28 PHE HB3 . 15286 1 180 . 1 1 28 28 PHE HD1 H 1 6.749 0.020 . 1 . . . . 28 PHE HD1 . 15286 1 181 . 1 1 28 28 PHE HD2 H 1 6.749 0.020 . 1 . . . . 28 PHE HD2 . 15286 1 182 . 1 1 29 29 TYR H H 1 8.606 0.020 . 1 . . . . 29 TYR H . 15286 1 183 . 1 1 29 29 TYR HA H 1 4.711 0.020 . 1 . . . . 29 TYR HA . 15286 1 184 . 1 1 29 29 TYR HB2 H 1 2.767 0.020 . 2 . . . . 29 TYR HB2 . 15286 1 185 . 1 1 29 29 TYR HB3 H 1 3.029 0.020 . 2 . . . . 29 TYR HB3 . 15286 1 186 . 1 1 29 29 TYR HD1 H 1 7.040 0.020 . 1 . . . . 29 TYR HD1 . 15286 1 187 . 1 1 29 29 TYR HE1 H 1 6.760 0.020 . 1 . . . . 29 TYR HE1 . 15286 1 188 . 1 1 30 30 ASP H H 1 8.825 0.020 . 1 . . . . 30 ASP H . 15286 1 189 . 1 1 30 30 ASP HA H 1 4.752 0.020 . 1 . . . . 30 ASP HA . 15286 1 190 . 1 1 30 30 ASP HB2 H 1 2.728 0.020 . 2 . . . . 30 ASP HB2 . 15286 1 191 . 1 1 30 30 ASP HB3 H 1 2.728 0.020 . 2 . . . . 30 ASP HB3 . 15286 1 192 . 1 1 31 31 LYS H H 1 8.214 0.020 . 1 . . . . 31 LYS H . 15286 1 193 . 1 1 31 31 LYS HA H 1 4.341 0.020 . 1 . . . . 31 LYS HA . 15286 1 194 . 1 1 31 31 LYS HB2 H 1 1.722 0.020 . 2 . . . . 31 LYS HB2 . 15286 1 195 . 1 1 31 31 LYS HB3 H 1 1.827 0.020 . 2 . . . . 31 LYS HB3 . 15286 1 196 . 1 1 31 31 LYS HG2 H 1 1.369 0.020 . 2 . . . . 31 LYS HG2 . 15286 1 197 . 1 1 31 31 LYS HG3 H 1 1.369 0.020 . 2 . . . . 31 LYS HG3 . 15286 1 198 . 1 1 32 32 ASN H H 1 8.310 0.020 . 1 . . . . 32 ASN H . 15286 1 199 . 1 1 32 32 ASN HA H 1 4.645 0.020 . 1 . . . . 32 ASN HA . 15286 1 200 . 1 1 32 32 ASN HB2 H 1 2.780 0.020 . 2 . . . . 32 ASN HB2 . 15286 1 201 . 1 1 32 32 ASN HB3 H 1 2.899 0.020 . 2 . . . . 32 ASN HB3 . 15286 1 202 . 1 1 32 32 ASN HD21 H 1 6.817 0.020 . 2 . . . . 32 ASN HD21 . 15286 1 203 . 1 1 32 32 ASN HD22 H 1 7.599 0.020 . 2 . . . . 32 ASN HD22 . 15286 1 204 . 1 1 33 33 GLN H H 1 8.515 0.020 . 1 . . . . 33 GLN H . 15286 1 205 . 1 1 33 33 GLN HA H 1 4.233 0.020 . 1 . . . . 33 GLN HA . 15286 1 206 . 1 1 33 33 GLN HB2 H 1 2.010 0.020 . 2 . . . . 33 GLN HB2 . 15286 1 207 . 1 1 33 33 GLN HB3 H 1 2.125 0.020 . 2 . . . . 33 GLN HB3 . 15286 1 208 . 1 1 33 33 GLN HG3 H 1 2.351 0.020 . 2 . . . . 33 GLN HG3 . 15286 1 209 . 1 1 34 34 LEU H H 1 8.204 0.020 . 1 . . . . 34 LEU H . 15286 1 210 . 1 1 34 34 LEU HA H 1 4.343 0.020 . 1 . . . . 34 LEU HA . 15286 1 211 . 1 1 34 34 LEU HB2 H 1 1.577 0.020 . 2 . . . . 34 LEU HB2 . 15286 1 212 . 1 1 34 34 LEU HB3 H 1 1.632 0.020 . 2 . . . . 34 LEU HB3 . 15286 1 213 . 1 1 34 34 LEU HD11 H 1 0.844 0.020 . 2 . . . . 34 LEU HD1 . 15286 1 214 . 1 1 34 34 LEU HD12 H 1 0.844 0.020 . 2 . . . . 34 LEU HD1 . 15286 1 215 . 1 1 34 34 LEU HD13 H 1 0.844 0.020 . 2 . . . . 34 LEU HD1 . 15286 1 216 . 1 1 34 34 LEU HD21 H 1 0.864 0.020 . 2 . . . . 34 LEU HD2 . 15286 1 217 . 1 1 34 34 LEU HD22 H 1 0.864 0.020 . 2 . . . . 34 LEU HD2 . 15286 1 218 . 1 1 34 34 LEU HD23 H 1 0.864 0.020 . 2 . . . . 34 LEU HD2 . 15286 1 219 . 1 1 35 35 GLY H H 1 8.057 0.020 . 1 . . . . 35 GLY H . 15286 1 220 . 1 1 35 35 GLY HA2 H 1 4.031 0.020 . 2 . . . . 35 GLY HA2 . 15286 1 221 . 1 1 35 35 GLY HA3 H 1 3.869 0.020 . 2 . . . . 35 GLY HA3 . 15286 1 222 . 1 1 36 36 TRP H H 1 8.093 0.020 . 1 . . . . 36 TRP H . 15286 1 223 . 1 1 36 36 TRP HA H 1 4.462 0.020 . 1 . . . . 36 TRP HA . 15286 1 224 . 1 1 36 36 TRP HB2 H 1 3.212 0.020 . 2 . . . . 36 TRP HB2 . 15286 1 225 . 1 1 36 36 TRP HB3 H 1 3.286 0.020 . 2 . . . . 36 TRP HB3 . 15286 1 226 . 1 1 36 36 TRP HD1 H 1 7.313 0.020 . 1 . . . . 36 TRP HD1 . 15286 1 227 . 1 1 36 36 TRP HE1 H 1 9.823 0.020 . 1 . . . . 36 TRP HE1 . 15286 1 228 . 1 1 36 36 TRP HE3 H 1 7.187 0.020 . 1 . . . . 36 TRP HE3 . 15286 1 229 . 1 1 36 36 TRP HH2 H 1 6.613 0.020 . 1 . . . . 36 TRP HH2 . 15286 1 230 . 1 1 36 36 TRP HZ2 H 1 6.533 0.020 . 1 . . . . 36 TRP HZ2 . 15286 1 231 . 1 1 36 36 TRP HZ3 H 1 6.750 0.020 . 1 . . . . 36 TRP HZ3 . 15286 1 232 . 1 1 37 37 ARG H H 1 7.730 0.020 . 1 . . . . 37 ARG H . 15286 1 233 . 1 1 37 37 ARG HA H 1 4.490 0.020 . 1 . . . . 37 ARG HA . 15286 1 234 . 1 1 37 37 ARG HB2 H 1 1.749 0.020 . 2 . . . . 37 ARG HB2 . 15286 1 235 . 1 1 37 37 ARG HD2 H 1 3.106 0.020 . 2 . . . . 37 ARG HD2 . 15286 1 236 . 1 1 37 37 ARG HD3 H 1 3.106 0.020 . 2 . . . . 37 ARG HD3 . 15286 1 237 . 1 1 37 37 ARG HG2 H 1 1.519 0.020 . 2 . . . . 37 ARG HG2 . 15286 1 238 . 1 1 37 37 ARG HG3 H 1 1.637 0.020 . 2 . . . . 37 ARG HG3 . 15286 1 239 . 1 1 38 38 ALA H H 1 8.635 0.020 . 1 . . . . 38 ALA H . 15286 1 240 . 1 1 38 38 ALA HA H 1 5.009 0.020 . 1 . . . . 38 ALA HA . 15286 1 241 . 1 1 38 38 ALA HB1 H 1 1.144 0.020 . 1 . . . . 38 ALA HB . 15286 1 242 . 1 1 38 38 ALA HB2 H 1 1.144 0.020 . 1 . . . . 38 ALA HB . 15286 1 243 . 1 1 38 38 ALA HB3 H 1 1.144 0.020 . 1 . . . . 38 ALA HB . 15286 1 244 . 1 1 39 39 GLN H H 1 8.780 0.020 . 1 . . . . 39 GLN H . 15286 1 245 . 1 1 39 39 GLN HA H 1 4.492 0.020 . 1 . . . . 39 GLN HA . 15286 1 246 . 1 1 39 39 GLN HB2 H 1 1.815 0.020 . 2 . . . . 39 GLN HB2 . 15286 1 247 . 1 1 39 39 GLN HB3 H 1 1.950 0.020 . 2 . . . . 39 GLN HB3 . 15286 1 248 . 1 1 39 39 GLN HG3 H 1 2.281 0.020 . 2 . . . . 39 GLN HG3 . 15286 1 249 . 1 1 40 40 ARG H H 1 8.645 0.020 . 1 . . . . 40 ARG H . 15286 1 250 . 1 1 40 40 ARG HA H 1 5.431 0.020 . 1 . . . . 40 ARG HA . 15286 1 251 . 1 1 40 40 ARG HB2 H 1 1.558 0.020 . 2 . . . . 40 ARG HB2 . 15286 1 252 . 1 1 40 40 ARG HB3 H 1 1.761 0.020 . 2 . . . . 40 ARG HB3 . 15286 1 253 . 1 1 40 40 ARG HD2 H 1 3.266 0.020 . 2 . . . . 40 ARG HD2 . 15286 1 254 . 1 1 40 40 ARG HD3 H 1 3.266 0.020 . 2 . . . . 40 ARG HD3 . 15286 1 255 . 1 1 40 40 ARG HE H 1 6.752 0.020 . 1 . . . . 40 ARG HE . 15286 1 256 . 1 1 40 40 ARG HG2 H 1 1.469 0.020 . 2 . . . . 40 ARG HG2 . 15286 1 257 . 1 1 40 40 ARG HH12 H 1 6.947 0.020 . 2 . . . . 40 ARG HH12 . 15286 1 258 . 1 1 41 41 GLY H H 1 7.716 0.020 . 1 . . . . 41 GLY H . 15286 1 259 . 1 1 41 41 GLY HA2 H 1 4.252 0.020 . 2 . . . . 41 GLY HA2 . 15286 1 260 . 1 1 41 41 GLY HA3 H 1 4.193 0.020 . 2 . . . . 41 GLY HA3 . 15286 1 261 . 1 1 42 42 CYS H H 1 8.528 0.020 . 1 . . . . 42 CYS H . 15286 1 262 . 1 1 42 42 CYS HA H 1 5.489 0.020 . 1 . . . . 42 CYS HA . 15286 1 263 . 1 1 42 42 CYS HB2 H 1 2.758 0.020 . 2 . . . . 42 CYS HB2 . 15286 1 264 . 1 1 42 42 CYS HB3 H 1 3.198 0.020 . 2 . . . . 42 CYS HB3 . 15286 1 265 . 1 1 43 43 ALA H H 1 9.199 0.020 . 1 . . . . 43 ALA H . 15286 1 266 . 1 1 43 43 ALA HA H 1 4.684 0.020 . 1 . . . . 43 ALA HA . 15286 1 267 . 1 1 43 43 ALA HB1 H 1 1.311 0.020 . 1 . . . . 43 ALA HB . 15286 1 268 . 1 1 43 43 ALA HB2 H 1 1.311 0.020 . 1 . . . . 43 ALA HB . 15286 1 269 . 1 1 43 43 ALA HB3 H 1 1.311 0.020 . 1 . . . . 43 ALA HB . 15286 1 270 . 1 1 44 44 VAL H H 1 8.511 0.020 . 1 . . . . 44 VAL H . 15286 1 271 . 1 1 44 44 VAL HA H 1 4.139 0.020 . 1 . . . . 44 VAL HA . 15286 1 272 . 1 1 44 44 VAL HB H 1 1.966 0.020 . 1 . . . . 44 VAL HB . 15286 1 273 . 1 1 44 44 VAL HG11 H 1 0.964 0.020 . 2 . . . . 44 VAL HG1 . 15286 1 274 . 1 1 44 44 VAL HG12 H 1 0.964 0.020 . 2 . . . . 44 VAL HG1 . 15286 1 275 . 1 1 44 44 VAL HG13 H 1 0.964 0.020 . 2 . . . . 44 VAL HG1 . 15286 1 276 . 1 1 45 45 SER H H 1 7.354 0.020 . 1 . . . . 45 SER H . 15286 1 277 . 1 1 45 45 SER HA H 1 4.497 0.020 . 1 . . . . 45 SER HA . 15286 1 278 . 1 1 45 45 SER HB2 H 1 3.658 0.020 . 2 . . . . 45 SER HB2 . 15286 1 279 . 1 1 45 45 SER HB3 H 1 3.658 0.020 . 2 . . . . 45 SER HB3 . 15286 1 280 . 1 1 46 46 CYS H H 1 8.919 0.020 . 1 . . . . 46 CYS H . 15286 1 281 . 1 1 46 46 CYS HA H 1 4.627 0.020 . 1 . . . . 46 CYS HA . 15286 1 282 . 1 1 46 46 CYS HB2 H 1 2.915 0.020 . 2 . . . . 46 CYS HB2 . 15286 1 283 . 1 1 46 46 CYS HB3 H 1 2.915 0.020 . 2 . . . . 46 CYS HB3 . 15286 1 284 . 1 1 47 47 PRO HA H 1 4.374 0.020 . 1 . . . . 47 PRO HA . 15286 1 285 . 1 1 47 47 PRO HB2 H 1 1.958 0.020 . 2 . . . . 47 PRO HB2 . 15286 1 286 . 1 1 47 47 PRO HB3 H 1 2.196 0.020 . 2 . . . . 47 PRO HB3 . 15286 1 287 . 1 1 47 47 PRO HD2 H 1 3.420 0.020 . 2 . . . . 47 PRO HD2 . 15286 1 288 . 1 1 47 47 PRO HD3 H 1 3.910 0.020 . 2 . . . . 47 PRO HD3 . 15286 1 289 . 1 1 47 47 PRO HG3 H 1 1.768 0.020 . 2 . . . . 47 PRO HG3 . 15286 1 290 . 1 1 48 48 LYS H H 1 8.096 0.020 . 1 . . . . 48 LYS H . 15286 1 291 . 1 1 48 48 LYS HA H 1 4.029 0.020 . 1 . . . . 48 LYS HA . 15286 1 292 . 1 1 48 48 LYS HD2 H 1 1.646 0.020 . 2 . . . . 48 LYS HD2 . 15286 1 293 . 1 1 48 48 LYS HD3 H 1 1.646 0.020 . 2 . . . . 48 LYS HD3 . 15286 1 294 . 1 1 48 48 LYS HG2 H 1 1.435 0.020 . 2 . . . . 48 LYS HG2 . 15286 1 295 . 1 1 48 48 LYS HG3 H 1 1.435 0.020 . 2 . . . . 48 LYS HG3 . 15286 1 296 . 1 1 49 49 ALA H H 1 8.323 0.020 . 1 . . . . 49 ALA H . 15286 1 297 . 1 1 49 49 ALA HA H 1 4.013 0.020 . 1 . . . . 49 ALA HA . 15286 1 298 . 1 1 49 49 ALA HB1 H 1 1.286 0.020 . 1 . . . . 49 ALA HB . 15286 1 299 . 1 1 49 49 ALA HB2 H 1 1.286 0.020 . 1 . . . . 49 ALA HB . 15286 1 300 . 1 1 49 49 ALA HB3 H 1 1.286 0.020 . 1 . . . . 49 ALA HB . 15286 1 301 . 1 1 50 50 LYS H H 1 8.972 0.020 . 1 . . . . 50 LYS H . 15286 1 302 . 1 1 50 50 LYS HA H 1 4.357 0.020 . 1 . . . . 50 LYS HA . 15286 1 303 . 1 1 50 50 LYS HG2 H 1 1.473 0.020 . 2 . . . . 50 LYS HG2 . 15286 1 304 . 1 1 50 50 LYS HG3 H 1 1.473 0.020 . 2 . . . . 50 LYS HG3 . 15286 1 305 . 1 1 51 51 PRO HA H 1 4.244 0.020 . 1 . . . . 51 PRO HA . 15286 1 306 . 1 1 51 51 PRO HB2 H 1 2.118 0.020 . 2 . . . . 51 PRO HB2 . 15286 1 307 . 1 1 51 51 PRO HB3 H 1 2.275 0.020 . 2 . . . . 51 PRO HB3 . 15286 1 308 . 1 1 51 51 PRO HD2 H 1 3.770 0.020 . 2 . . . . 51 PRO HD2 . 15286 1 309 . 1 1 51 51 PRO HD3 H 1 3.546 0.020 . 2 . . . . 51 PRO HD3 . 15286 1 310 . 1 1 51 51 PRO HG2 H 1 1.774 0.020 . 2 . . . . 51 PRO HG2 . 15286 1 311 . 1 1 51 51 PRO HG3 H 1 1.971 0.020 . 2 . . . . 51 PRO HG3 . 15286 1 312 . 1 1 52 52 ASN H H 1 8.771 0.020 . 1 . . . . 52 ASN H . 15286 1 313 . 1 1 52 52 ASN HA H 1 4.305 0.020 . 1 . . . . 52 ASN HA . 15286 1 314 . 1 1 52 52 ASN HB2 H 1 3.059 0.020 . 2 . . . . 52 ASN HB2 . 15286 1 315 . 1 1 52 52 ASN HB3 H 1 3.324 0.020 . 2 . . . . 52 ASN HB3 . 15286 1 316 . 1 1 52 52 ASN HD21 H 1 6.995 0.020 . 2 . . . . 52 ASN HD21 . 15286 1 317 . 1 1 52 52 ASN HD22 H 1 7.524 0.020 . 2 . . . . 52 ASN HD22 . 15286 1 318 . 1 1 53 53 GLU H H 1 8.110 0.020 . 1 . . . . 53 GLU H . 15286 1 319 . 1 1 53 53 GLU HA H 1 3.782 0.020 . 1 . . . . 53 GLU HA . 15286 1 320 . 1 1 53 53 GLU HB2 H 1 1.059 0.020 . 2 . . . . 53 GLU HB2 . 15286 1 321 . 1 1 53 53 GLU HB3 H 1 1.079 0.020 . 2 . . . . 53 GLU HB3 . 15286 1 322 . 1 1 53 53 GLU HG2 H 1 2.079 0.020 . 2 . . . . 53 GLU HG2 . 15286 1 323 . 1 1 53 53 GLU HG3 H 1 2.079 0.020 . 2 . . . . 53 GLU HG3 . 15286 1 324 . 1 1 54 54 THR H H 1 8.563 0.020 . 1 . . . . 54 THR H . 15286 1 325 . 1 1 54 54 THR HA H 1 4.140 0.020 . 1 . . . . 54 THR HA . 15286 1 326 . 1 1 54 54 THR HB H 1 2.464 0.020 . 1 . . . . 54 THR HB . 15286 1 327 . 1 1 54 54 THR HG21 H 1 0.867 0.020 . 1 . . . . 54 THR HG2 . 15286 1 328 . 1 1 54 54 THR HG22 H 1 0.867 0.020 . 1 . . . . 54 THR HG2 . 15286 1 329 . 1 1 54 54 THR HG23 H 1 0.867 0.020 . 1 . . . . 54 THR HG2 . 15286 1 330 . 1 1 55 55 VAL H H 1 8.500 0.020 . 1 . . . . 55 VAL H . 15286 1 331 . 1 1 55 55 VAL HA H 1 4.350 0.020 . 1 . . . . 55 VAL HA . 15286 1 332 . 1 1 55 55 VAL HB H 1 1.742 0.020 . 1 . . . . 55 VAL HB . 15286 1 333 . 1 1 55 55 VAL HG11 H 1 0.549 0.020 . 2 . . . . 55 VAL HG1 . 15286 1 334 . 1 1 55 55 VAL HG12 H 1 0.549 0.020 . 2 . . . . 55 VAL HG1 . 15286 1 335 . 1 1 55 55 VAL HG13 H 1 0.549 0.020 . 2 . . . . 55 VAL HG1 . 15286 1 336 . 1 1 55 55 VAL HG21 H 1 0.805 0.020 . 2 . . . . 55 VAL HG2 . 15286 1 337 . 1 1 55 55 VAL HG22 H 1 0.805 0.020 . 2 . . . . 55 VAL HG2 . 15286 1 338 . 1 1 55 55 VAL HG23 H 1 0.805 0.020 . 2 . . . . 55 VAL HG2 . 15286 1 339 . 1 1 56 56 GLN H H 1 9.277 0.020 . 1 . . . . 56 GLN H . 15286 1 340 . 1 1 56 56 GLN HA H 1 4.727 0.020 . 1 . . . . 56 GLN HA . 15286 1 341 . 1 1 56 56 GLN HB2 H 1 2.044 0.020 . 2 . . . . 56 GLN HB2 . 15286 1 342 . 1 1 56 56 GLN HB3 H 1 2.091 0.020 . 2 . . . . 56 GLN HB3 . 15286 1 343 . 1 1 56 56 GLN HE21 H 1 6.840 0.020 . 2 . . . . 56 GLN HE21 . 15286 1 344 . 1 1 56 56 GLN HE22 H 1 7.361 0.020 . 2 . . . . 56 GLN HE22 . 15286 1 345 . 1 1 56 56 GLN HG2 H 1 2.205 0.020 . 2 . . . . 56 GLN HG2 . 15286 1 346 . 1 1 56 56 GLN HG3 H 1 2.325 0.020 . 2 . . . . 56 GLN HG3 . 15286 1 347 . 1 1 57 57 CYS H H 1 8.909 0.020 . 1 . . . . 57 CYS H . 15286 1 348 . 1 1 57 57 CYS HA H 1 5.330 0.020 . 1 . . . . 57 CYS HA . 15286 1 349 . 1 1 57 57 CYS HB2 H 1 2.858 0.020 . 2 . . . . 57 CYS HB2 . 15286 1 350 . 1 1 57 57 CYS HB3 H 1 3.654 0.020 . 2 . . . . 57 CYS HB3 . 15286 1 351 . 1 1 58 58 CYS H H 1 9.136 0.020 . 1 . . . . 58 CYS H . 15286 1 352 . 1 1 58 58 CYS HA H 1 5.113 0.020 . 1 . . . . 58 CYS HA . 15286 1 353 . 1 1 58 58 CYS HB2 H 1 3.418 0.020 . 2 . . . . 58 CYS HB2 . 15286 1 354 . 1 1 58 58 CYS HB3 H 1 3.546 0.020 . 2 . . . . 58 CYS HB3 . 15286 1 355 . 1 1 59 59 SER H H 1 9.046 0.020 . 1 . . . . 59 SER H . 15286 1 356 . 1 1 59 59 SER HA H 1 4.980 0.020 . 1 . . . . 59 SER HA . 15286 1 357 . 1 1 59 59 SER HB2 H 1 3.949 0.020 . 2 . . . . 59 SER HB2 . 15286 1 358 . 1 1 59 59 SER HB3 H 1 4.116 0.020 . 2 . . . . 59 SER HB3 . 15286 1 359 . 1 1 60 60 THR H H 1 7.550 0.020 . 1 . . . . 60 THR H . 15286 1 360 . 1 1 60 60 THR HA H 1 4.693 0.020 . 1 . . . . 60 THR HA . 15286 1 361 . 1 1 60 60 THR HB H 1 4.287 0.020 . 1 . . . . 60 THR HB . 15286 1 362 . 1 1 60 60 THR HG21 H 1 1.151 0.020 . 1 . . . . 60 THR HG2 . 15286 1 363 . 1 1 60 60 THR HG22 H 1 1.151 0.020 . 1 . . . . 60 THR HG2 . 15286 1 364 . 1 1 60 60 THR HG23 H 1 1.151 0.020 . 1 . . . . 60 THR HG2 . 15286 1 365 . 1 1 61 61 ASP H H 1 8.289 0.020 . 1 . . . . 61 ASP H . 15286 1 366 . 1 1 61 61 ASP HA H 1 4.776 0.020 . 1 . . . . 61 ASP HA . 15286 1 367 . 1 1 61 61 ASP HB2 H 1 2.382 0.020 . 2 . . . . 61 ASP HB2 . 15286 1 368 . 1 1 61 61 ASP HB3 H 1 2.499 0.020 . 2 . . . . 61 ASP HB3 . 15286 1 369 . 1 1 62 62 LYS H H 1 9.426 0.020 . 1 . . . . 62 LYS H . 15286 1 370 . 1 1 62 62 LYS HA H 1 3.399 0.020 . 1 . . . . 62 LYS HA . 15286 1 371 . 1 1 62 62 LYS HB3 H 1 1.897 0.020 . 2 . . . . 62 LYS HB3 . 15286 1 372 . 1 1 62 62 LYS HD2 H 1 1.195 0.020 . 2 . . . . 62 LYS HD2 . 15286 1 373 . 1 1 62 62 LYS HG2 H 1 1.045 0.020 . 2 . . . . 62 LYS HG2 . 15286 1 374 . 1 1 62 62 LYS HG3 H 1 1.481 0.020 . 2 . . . . 62 LYS HG3 . 15286 1 375 . 1 1 62 62 LYS HZ1 H 1 7.384 0.020 . 1 . . . . 62 LYS HZ2 . 15286 1 376 . 1 1 62 62 LYS HZ2 H 1 7.384 0.020 . 1 . . . . 62 LYS HZ2 . 15286 1 377 . 1 1 62 62 LYS HZ3 H 1 7.384 0.020 . 1 . . . . 62 LYS HZ2 . 15286 1 378 . 1 1 63 63 CYS H H 1 7.849 0.020 . 1 . . . . 63 CYS H . 15286 1 379 . 1 1 63 63 CYS HA H 1 4.414 0.020 . 1 . . . . 63 CYS HA . 15286 1 380 . 1 1 63 63 CYS HB2 H 1 3.311 0.020 . 2 . . . . 63 CYS HB2 . 15286 1 381 . 1 1 63 63 CYS HB3 H 1 3.734 0.020 . 2 . . . . 63 CYS HB3 . 15286 1 382 . 1 1 64 64 ASN H H 1 8.951 0.020 . 1 . . . . 64 ASN H . 15286 1 383 . 1 1 64 64 ASN HA H 1 4.754 0.020 . 1 . . . . 64 ASN HA . 15286 1 384 . 1 1 64 64 ASN HB2 H 1 2.257 0.020 . 2 . . . . 64 ASN HB2 . 15286 1 385 . 1 1 64 64 ASN HB3 H 1 2.840 0.020 . 2 . . . . 64 ASN HB3 . 15286 1 386 . 1 1 64 64 ASN HD21 H 1 7.736 0.020 . 2 . . . . 64 ASN HD21 . 15286 1 387 . 1 1 64 64 ASN HD22 H 1 7.874 0.020 . 2 . . . . 64 ASN HD22 . 15286 1 388 . 1 1 65 65 LYS H H 1 7.069 0.020 . 1 . . . . 65 LYS H . 15286 1 389 . 1 1 65 65 LYS HA H 1 3.730 0.020 . 1 . . . . 65 LYS HA . 15286 1 390 . 1 1 65 65 LYS HB2 H 1 1.675 0.020 . 2 . . . . 65 LYS HB2 . 15286 1 391 . 1 1 65 65 LYS HB3 H 1 1.725 0.020 . 2 . . . . 65 LYS HB3 . 15286 1 392 . 1 1 65 65 LYS HD2 H 1 1.497 0.020 . 2 . . . . 65 LYS HD2 . 15286 1 393 . 1 1 65 65 LYS HD3 H 1 1.497 0.020 . 2 . . . . 65 LYS HD3 . 15286 1 394 . 1 1 65 65 LYS HG2 H 1 1.379 0.020 . 2 . . . . 65 LYS HG2 . 15286 1 395 . 1 1 65 65 LYS HG3 H 1 1.379 0.020 . 2 . . . . 65 LYS HG3 . 15286 1 stop_ save_