data_5322 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5322 _Entry.Title ; Solution Structure of g-Bungarotoxin, an RGD-Containing Neurotoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-03-15 _Entry.Accession_date 2002-03-15 _Entry.Last_release_date 2002-03-15 _Entry.Original_release_date 2002-03-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Woei-Jer Chuang . . . . 5322 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5322 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 436 5322 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 . . 2004-10-14 . original BMRB . 5322 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5322 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 15390258 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of gamma-bungarotoxin: The functional significance of amino acid residues flanking the RGD motif in integrin binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _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 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jia-Hau Shiu . . . . 5322 1 2 Chiu-Yueh Chen . . . . 5322 1 3 Long-Sen Chang . . . . 5322 1 4 Yen-Chin Chen . . . . 5322 1 5 Y.-C. Chen . . . . 5322 1 6 Y.-H. Lo . . . . 5322 1 7 Y.-C. Liu . . . . 5322 1 8 Woei-Jer Chuang . . . . 5322 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_rbt _Assembly.Sf_category assembly _Assembly.Sf_framecode system_rbt _Assembly.Entry_ID 5322 _Assembly.ID 1 _Assembly.Name 'gamma-bungarotoxin monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5322 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'rbt subunit 1' 1 $rbt . . . native . . . . . 5322 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 5322 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 5322 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 5322 1 4 disulfide single . 1 . 1 CYS 49 49 SG . 1 . 1 CYS 60 60 SG . . . . . . . . . . . . 5322 1 5 disulfide single . 1 . 1 CYS 61 61 SG . 1 . 1 CYS 66 66 SG . . . . . . . . . . . . 5322 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'gamma-bungarotoxin monomer' system 5322 1 rbt abbreviation 5322 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID disintegrin 5322 1 neurotoxin 5322 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rbt _Entity.Sf_category entity _Entity.Sf_framecode rbt _Entity.Entry_ID 5322 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'gamma bungarotoxin' _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 ; MQCKTCSFYTCPNSETCPDG KNICVKRSWTAVRGDGPKRE IRRECAATCPPSKLGLTVFC CTTDNCNH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 7523.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 1MR6 . 'Solution Structure Of Gamma-Bungarotoxin:implication For The Role Of The Residues Adjacent To Rgd In Integrin Binding' . . . . . 100.00 68 100.00 100.00 2.79e-32 . . . . 5322 1 2 no EMBL CAA06885 . 'neurotoxin-like protein [Bungarus multicinctus]' . . . . . 100.00 89 100.00 100.00 5.82e-33 . . . . 5322 1 3 no EMBL CAA11214 . 'neurotoxin-like protein [Bungarus multicinctus]' . . . . . 100.00 89 98.53 98.53 2.87e-32 . . . . 5322 1 4 no EMBL CAD01082 . 'gamma-bungarotoxin [Bungarus multicinctus]' . . . . . 100.00 89 100.00 100.00 5.82e-33 . . . . 5322 1 5 no GenBank AAD41806 . 'neurotoxin precursor [Bungarus multicinctus]' . . . . . 100.00 89 100.00 100.00 6.02e-33 . . . . 5322 1 6 no SWISS-PROT Q9YGH9 . 'Long neurotoxin homolog NTL2 precursor' . . . . . 100.00 89 98.53 98.53 2.87e-32 . . . . 5322 1 7 no SWISS-PROT Q9YGJ0 . 'Gamma-bungarotoxin precursor (Long neurotoxin homolog NTL2I)' . . . . . 100.00 89 100.00 100.00 5.82e-33 . . . . 5322 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'gamma bungarotoxin' common 5322 1 rbt abbreviation 5322 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 . MET . 5322 1 2 . GLN . 5322 1 3 . CYS . 5322 1 4 . LYS . 5322 1 5 . THR . 5322 1 6 . CYS . 5322 1 7 . SER . 5322 1 8 . PHE . 5322 1 9 . TYR . 5322 1 10 . THR . 5322 1 11 . CYS . 5322 1 12 . PRO . 5322 1 13 . ASN . 5322 1 14 . SER . 5322 1 15 . GLU . 5322 1 16 . THR . 5322 1 17 . CYS . 5322 1 18 . PRO . 5322 1 19 . ASP . 5322 1 20 . GLY . 5322 1 21 . LYS . 5322 1 22 . ASN . 5322 1 23 . ILE . 5322 1 24 . CYS . 5322 1 25 . VAL . 5322 1 26 . LYS . 5322 1 27 . ARG . 5322 1 28 . SER . 5322 1 29 . TRP . 5322 1 30 . THR . 5322 1 31 . ALA . 5322 1 32 . VAL . 5322 1 33 . ARG . 5322 1 34 . GLY . 5322 1 35 . ASP . 5322 1 36 . GLY . 5322 1 37 . PRO . 5322 1 38 . LYS . 5322 1 39 . ARG . 5322 1 40 . GLU . 5322 1 41 . ILE . 5322 1 42 . ARG . 5322 1 43 . ARG . 5322 1 44 . GLU . 5322 1 45 . CYS . 5322 1 46 . ALA . 5322 1 47 . ALA . 5322 1 48 . THR . 5322 1 49 . CYS . 5322 1 50 . PRO . 5322 1 51 . PRO . 5322 1 52 . SER . 5322 1 53 . LYS . 5322 1 54 . LEU . 5322 1 55 . GLY . 5322 1 56 . LEU . 5322 1 57 . THR . 5322 1 58 . VAL . 5322 1 59 . PHE . 5322 1 60 . CYS . 5322 1 61 . CYS . 5322 1 62 . THR . 5322 1 63 . THR . 5322 1 64 . ASP . 5322 1 65 . ASN . 5322 1 66 . CYS . 5322 1 67 . ASN . 5322 1 68 . HIS . 5322 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 . MET 1 1 5322 1 . GLN 2 2 5322 1 . CYS 3 3 5322 1 . LYS 4 4 5322 1 . THR 5 5 5322 1 . CYS 6 6 5322 1 . SER 7 7 5322 1 . PHE 8 8 5322 1 . TYR 9 9 5322 1 . THR 10 10 5322 1 . CYS 11 11 5322 1 . PRO 12 12 5322 1 . ASN 13 13 5322 1 . SER 14 14 5322 1 . GLU 15 15 5322 1 . THR 16 16 5322 1 . CYS 17 17 5322 1 . PRO 18 18 5322 1 . ASP 19 19 5322 1 . GLY 20 20 5322 1 . LYS 21 21 5322 1 . ASN 22 22 5322 1 . ILE 23 23 5322 1 . CYS 24 24 5322 1 . VAL 25 25 5322 1 . LYS 26 26 5322 1 . ARG 27 27 5322 1 . SER 28 28 5322 1 . TRP 29 29 5322 1 . THR 30 30 5322 1 . ALA 31 31 5322 1 . VAL 32 32 5322 1 . ARG 33 33 5322 1 . GLY 34 34 5322 1 . ASP 35 35 5322 1 . GLY 36 36 5322 1 . PRO 37 37 5322 1 . LYS 38 38 5322 1 . ARG 39 39 5322 1 . GLU 40 40 5322 1 . ILE 41 41 5322 1 . ARG 42 42 5322 1 . ARG 43 43 5322 1 . GLU 44 44 5322 1 . CYS 45 45 5322 1 . ALA 46 46 5322 1 . ALA 47 47 5322 1 . THR 48 48 5322 1 . CYS 49 49 5322 1 . PRO 50 50 5322 1 . PRO 51 51 5322 1 . SER 52 52 5322 1 . LYS 53 53 5322 1 . LEU 54 54 5322 1 . GLY 55 55 5322 1 . LEU 56 56 5322 1 . THR 57 57 5322 1 . VAL 58 58 5322 1 . PHE 59 59 5322 1 . CYS 60 60 5322 1 . CYS 61 61 5322 1 . THR 62 62 5322 1 . THR 63 63 5322 1 . ASP 64 64 5322 1 . ASN 65 65 5322 1 . CYS 66 66 5322 1 . ASN 67 67 5322 1 . HIS 68 68 5322 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 5322 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $rbt . 8616 . . 'Bungarus multicinctus' 'many-banded krait' . . Eukaryota Metazoa Bungarus multicinctus . . . . . . . . . . . . . 5322 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 5322 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $rbt . 'purified from the natural source' . . . . . . . . . . . . . . . . 5322 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5322 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'gamma bungarotoxin' . . . 1 $rbt . . 2 . . mM . . . . 5322 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5322 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'gamma bungarotoxin' . . . 1 $rbt . . 1 . . mM . . . . 5322 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_1 _Sample_condition_list.Entry_ID 5322 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.76 0.01 n/a 5322 1 temperature 300 0.01 K 5322 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 5322 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 5322 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5322 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5322 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker Avance . 600 . . . 5322 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 5322 _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 DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5322 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5322 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5322 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5322 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5322 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5322 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H DQF-COSY' 1 $sample_1 . 5322 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 5322 1 3 '2D 1H-1H NOESY' 1 $sample_1 . 5322 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.Ambiguity_set_ID _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 MET HA H 1 4.412 0.01 . 1 . . . . . . . . . 5322 1 2 . 1 1 1 1 MET HB2 H 1 1.960 0.01 . 2 . . . . . . . . . 5322 1 3 . 1 1 1 1 MET HB3 H 1 2.184 0.01 . 2 . . . . . . . . . 5322 1 4 . 1 1 1 1 MET HG2 H 1 2.415 0.01 . 1 . . . . . . . . . 5322 1 5 . 1 1 1 1 MET HG3 H 1 2.567 0.01 . 1 . . . . . . . . . 5322 1 6 . 1 1 1 1 MET HE1 H 1 2.184 0.01 . 1 . . . . . . . . . 5322 1 7 . 1 1 1 1 MET HE2 H 1 2.184 0.01 . 1 . . . . . . . . . 5322 1 8 . 1 1 1 1 MET HE3 H 1 2.184 0.01 . 1 . . . . . . . . . 5322 1 9 . 1 1 2 2 GLN H H 1 8.600 0.01 . 1 . . . . . . . . . 5322 1 10 . 1 1 2 2 GLN HA H 1 5.417 0.01 . 1 . . . . . . . . . 5322 1 11 . 1 1 2 2 GLN HB2 H 1 1.723 0.01 . 2 . . . . . . . . . 5322 1 12 . 1 1 2 2 GLN HB3 H 1 1.974 0.01 . 2 . . . . . . . . . 5322 1 13 . 1 1 2 2 GLN HG2 H 1 2.169 0.01 . 1 . . . . . . . . . 5322 1 14 . 1 1 2 2 GLN HG3 H 1 2.364 0.01 . 1 . . . . . . . . . 5322 1 15 . 1 1 2 2 GLN HE21 H 1 7.375 0.01 . 1 . . . . . . . . . 5322 1 16 . 1 1 2 2 GLN HE22 H 1 6.799 0.01 . 1 . . . . . . . . . 5322 1 17 . 1 1 3 3 CYS H H 1 8.59 0.01 . 1 . . . . . . . . . 5322 1 18 . 1 1 3 3 CYS HA H 1 5.020 0.01 . 1 . . . . . . . . . 5322 1 19 . 1 1 3 3 CYS HB2 H 1 2.552 0.01 . 2 . . . . . . . . . 5322 1 20 . 1 1 3 3 CYS HB3 H 1 3.061 0.01 . 2 . . . . . . . . . 5322 1 21 . 1 1 4 4 LYS H H 1 8.718 0.01 . 1 . . . . . . . . . 5322 1 22 . 1 1 4 4 LYS HA H 1 4.615 0.01 . 1 . . . . . . . . . 5322 1 23 . 1 1 4 4 LYS HB2 H 1 1.660 0.01 . 1 . . . . . . . . . 5322 1 24 . 1 1 4 4 LYS HB3 H 1 1.660 0.01 . 1 . . . . . . . . . 5322 1 25 . 1 1 4 4 LYS HG2 H 1 1.528 0.01 . 1 . . . . . . . . . 5322 1 26 . 1 1 4 4 LYS HG3 H 1 1.528 0.01 . 1 . . . . . . . . . 5322 1 27 . 1 1 4 4 LYS HD2 H 1 1.660 0.01 . 1 . . . . . . . . . 5322 1 28 . 1 1 4 4 LYS HD3 H 1 1.660 0.01 . 1 . . . . . . . . . 5322 1 29 . 1 1 4 4 LYS HE2 H 1 2.740 0.01 . 1 . . . . . . . . . 5322 1 30 . 1 1 4 4 LYS HE3 H 1 2.740 0.01 . 1 . . . . . . . . . 5322 1 31 . 1 1 5 5 THR H H 1 9.551 0.01 . 1 . . . . . . . . . 5322 1 32 . 1 1 5 5 THR HA H 1 4.519 0.01 . 1 . . . . . . . . . 5322 1 33 . 1 1 5 5 THR HB H 1 4.611 0.01 . 1 . . . . . . . . . 5322 1 34 . 1 1 5 5 THR HG21 H 1 1.001 0.01 . 1 . . . . . . . . . 5322 1 35 . 1 1 5 5 THR HG22 H 1 1.001 0.01 . 1 . . . . . . . . . 5322 1 36 . 1 1 5 5 THR HG23 H 1 1.001 0.01 . 1 . . . . . . . . . 5322 1 37 . 1 1 6 6 CYS H H 1 7.776 0.01 . 1 . . . . . . . . . 5322 1 38 . 1 1 6 6 CYS HA H 1 5.143 0.01 . 1 . . . . . . . . . 5322 1 39 . 1 1 6 6 CYS HB2 H 1 3.226 0.01 . 2 . . . . . . . . . 5322 1 40 . 1 1 6 6 CYS HB3 H 1 3.654 0.01 . 2 . . . . . . . . . 5322 1 41 . 1 1 7 7 SER H H 1 8.269 0.01 . 1 . . . . . . . . . 5322 1 42 . 1 1 7 7 SER HA H 1 4.688 0.01 . 1 . . . . . . . . . 5322 1 43 . 1 1 7 7 SER HB2 H 1 3.744 0.01 . 2 . . . . . . . . . 5322 1 44 . 1 1 7 7 SER HB3 H 1 4.204 0.01 . 2 . . . . . . . . . 5322 1 45 . 1 1 8 8 PHE H H 1 7.303 0.01 . 1 . . . . . . . . . 5322 1 46 . 1 1 8 8 PHE HA H 1 5.207 0.01 . 1 . . . . . . . . . 5322 1 47 . 1 1 8 8 PHE HB2 H 1 3.268 0.01 . 2 . . . . . . . . . 5322 1 48 . 1 1 8 8 PHE HB3 H 1 3.717 0.01 . 2 . . . . . . . . . 5322 1 49 . 1 1 8 8 PHE HD1 H 1 7.343 0.01 . 1 . . . . . . . . . 5322 1 50 . 1 1 8 8 PHE HD2 H 1 7.343 0.01 . 1 . . . . . . . . . 5322 1 51 . 1 1 8 8 PHE HE1 H 1 7.469 0.01 . 1 . . . . . . . . . 5322 1 52 . 1 1 8 8 PHE HE2 H 1 7.469 0.01 . 1 . . . . . . . . . 5322 1 53 . 1 1 9 9 TYR H H 1 8.980 0.01 . 1 . . . . . . . . . 5322 1 54 . 1 1 9 9 TYR HA H 1 4.094 0.01 . 1 . . . . . . . . . 5322 1 55 . 1 1 9 9 TYR HB2 H 1 3.115 0.01 . 2 . . . . . . . . . 5322 1 56 . 1 1 9 9 TYR HB3 H 1 3.226 0.01 . 2 . . . . . . . . . 5322 1 57 . 1 1 9 9 TYR HD1 H 1 7.161 0.01 . 1 . . . . . . . . . 5322 1 58 . 1 1 9 9 TYR HD2 H 1 7.161 0.01 . 1 . . . . . . . . . 5322 1 59 . 1 1 9 9 TYR HE1 H 1 6.837 0.01 . 1 . . . . . . . . . 5322 1 60 . 1 1 9 9 TYR HE2 H 1 6.837 0.01 . 1 . . . . . . . . . 5322 1 61 . 1 1 10 10 THR H H 1 7.668 0.01 . 1 . . . . . . . . . 5322 1 62 . 1 1 10 10 THR HA H 1 4.551 0.01 . 1 . . . . . . . . . 5322 1 63 . 1 1 10 10 THR HB H 1 4.023 0.01 . 1 . . . . . . . . . 5322 1 64 . 1 1 10 10 THR HG21 H 1 1.073 0.01 . 1 . . . . . . . . . 5322 1 65 . 1 1 10 10 THR HG22 H 1 1.073 0.01 . 1 . . . . . . . . . 5322 1 66 . 1 1 10 10 THR HG23 H 1 1.073 0.01 . 1 . . . . . . . . . 5322 1 67 . 1 1 11 11 CYS H H 1 9.578 0.01 . 1 . . . . . . . . . 5322 1 68 . 1 1 11 11 CYS HA H 1 5.641 0.01 . 1 . . . . . . . . . 5322 1 69 . 1 1 11 11 CYS HB2 H 1 2.708 0.01 . 2 . . . . . . . . . 5322 1 70 . 1 1 11 11 CYS HB3 H 1 3.875 0.01 . 2 . . . . . . . . . 5322 1 71 . 1 1 12 12 PRO HA H 1 4.475 0.01 . 1 . . . . . . . . . 5322 1 72 . 1 1 12 12 PRO HB2 H 1 2.341 0.01 . 2 . . . . . . . . . 5322 1 73 . 1 1 12 12 PRO HB3 H 1 2.046 0.01 . 2 . . . . . . . . . 5322 1 74 . 1 1 12 12 PRO HG2 H 1 2.128 0.01 . 1 . . . . . . . . . 5322 1 75 . 1 1 12 12 PRO HG3 H 1 2.128 0.01 . 1 . . . . . . . . . 5322 1 76 . 1 1 12 12 PRO HD2 H 1 3.874 0.01 . 2 . . . . . . . . . 5322 1 77 . 1 1 12 12 PRO HD3 H 1 4.139 0.01 . 2 . . . . . . . . . 5322 1 78 . 1 1 13 13 ASN H H 1 8.137 0.01 . 1 . . . . . . . . . 5322 1 79 . 1 1 13 13 ASN HA H 1 5.071 0.01 . 1 . . . . . . . . . 5322 1 80 . 1 1 13 13 ASN HB2 H 1 2.876 0.01 . 2 . . . . . . . . . 5322 1 81 . 1 1 13 13 ASN HB3 H 1 2.946 0.01 . 2 . . . . . . . . . 5322 1 82 . 1 1 13 13 ASN HD21 H 1 7.633 0.01 . 2 . . . . . . . . . 5322 1 83 . 1 1 13 13 ASN HD22 H 1 7.040 0.01 . 2 . . . . . . . . . 5322 1 84 . 1 1 14 14 SER H H 1 8.654 0.01 . 1 . . . . . . . . . 5322 1 85 . 1 1 14 14 SER HA H 1 4.774 0.01 . 1 . . . . . . . . . 5322 1 86 . 1 1 14 14 SER HB2 H 1 3.617 0.01 . 2 . . . . . . . . . 5322 1 87 . 1 1 14 14 SER HB3 H 1 3.745 0.01 . 2 . . . . . . . . . 5322 1 88 . 1 1 15 15 GLU H H 1 8.607 0.01 . 1 . . . . . . . . . 5322 1 89 . 1 1 15 15 GLU HA H 1 4.763 0.01 . 1 . . . . . . . . . 5322 1 90 . 1 1 15 15 GLU HB2 H 1 1.829 0.01 . 1 . . . . . . . . . 5322 1 91 . 1 1 15 15 GLU HB3 H 1 1.829 0.01 . 1 . . . . . . . . . 5322 1 92 . 1 1 15 15 GLU HG2 H 1 2.601 0.01 . 2 . . . . . . . . . 5322 1 93 . 1 1 15 15 GLU HG3 H 1 2.242 0.01 . 2 . . . . . . . . . 5322 1 94 . 1 1 16 16 THR H H 1 8.724 0.01 . 1 . . . . . . . . . 5322 1 95 . 1 1 16 16 THR HA H 1 4.462 0.01 . 1 . . . . . . . . . 5322 1 96 . 1 1 16 16 THR HB H 1 4.029 0.01 . 1 . . . . . . . . . 5322 1 97 . 1 1 16 16 THR HG21 H 1 1.299 0.01 . 1 . . . . . . . . . 5322 1 98 . 1 1 16 16 THR HG22 H 1 1.299 0.01 . 1 . . . . . . . . . 5322 1 99 . 1 1 16 16 THR HG23 H 1 1.299 0.01 . 1 . . . . . . . . . 5322 1 100 . 1 1 17 17 CYS H H 1 9.003 0.01 . 1 . . . . . . . . . 5322 1 101 . 1 1 17 17 CYS HA H 1 5.066 0.01 . 1 . . . . . . . . . 5322 1 102 . 1 1 17 17 CYS HB2 H 1 2.723 0.01 . 2 . . . . . . . . . 5322 1 103 . 1 1 17 17 CYS HB3 H 1 3.478 0.01 . 2 . . . . . . . . . 5322 1 104 . 1 1 18 18 PRO HA H 1 4.564 0.01 . 1 . . . . . . . . . 5322 1 105 . 1 1 18 18 PRO HB2 H 1 2.437 0.01 . 2 . . . . . . . . . 5322 1 106 . 1 1 18 18 PRO HB3 H 1 1.801 0.01 . 2 . . . . . . . . . 5322 1 107 . 1 1 18 18 PRO HG2 H 1 2.170 0.01 . 2 . . . . . . . . . 5322 1 108 . 1 1 18 18 PRO HG3 H 1 1.985 0.01 . 2 . . . . . . . . . 5322 1 109 . 1 1 18 18 PRO HD2 H 1 3.372 0.01 . 2 . . . . . . . . . 5322 1 110 . 1 1 18 18 PRO HD3 H 1 4.147 0.01 . 2 . . . . . . . . . 5322 1 111 . 1 1 19 19 ASP H H 1 8.454 0.01 . 1 . . . . . . . . . 5322 1 112 . 1 1 19 19 ASP HA H 1 4.323 0.01 . 1 . . . . . . . . . 5322 1 113 . 1 1 19 19 ASP HB2 H 1 2.590 0.01 . 1 . . . . . . . . . 5322 1 114 . 1 1 19 19 ASP HB3 H 1 2.590 0.01 . 1 . . . . . . . . . 5322 1 115 . 1 1 20 20 GLY H H 1 8.757 0.01 . 1 . . . . . . . . . 5322 1 116 . 1 1 20 20 GLY HA2 H 1 3.669 0.01 . 2 . . . . . . . . . 5322 1 117 . 1 1 20 20 GLY HA3 H 1 4.206 0.01 . 2 . . . . . . . . . 5322 1 118 . 1 1 21 21 LYS H H 1 7.612 0.01 . 1 . . . . . . . . . 5322 1 119 . 1 1 21 21 LYS HA H 1 4.232 0.01 . 1 . . . . . . . . . 5322 1 120 . 1 1 21 21 LYS HB2 H 1 1.802 0.01 . 1 . . . . . . . . . 5322 1 121 . 1 1 21 21 LYS HB3 H 1 1.802 0.01 . 1 . . . . . . . . . 5322 1 122 . 1 1 21 21 LYS HG2 H 1 1.028 0.01 . 2 . . . . . . . . . 5322 1 123 . 1 1 21 21 LYS HG3 H 1 1.176 0.01 . 2 . . . . . . . . . 5322 1 124 . 1 1 21 21 LYS HD2 H 1 1.319 0.01 . 1 . . . . . . . . . 5322 1 125 . 1 1 21 21 LYS HD3 H 1 1.319 0.01 . 1 . . . . . . . . . 5322 1 126 . 1 1 21 21 LYS HE2 H 1 2.963 0.01 . 1 . . . . . . . . . 5322 1 127 . 1 1 21 21 LYS HE3 H 1 2.963 0.01 . 1 . . . . . . . . . 5322 1 128 . 1 1 22 22 ASN H H 1 7.621 0.01 . 1 . . . . . . . . . 5322 1 129 . 1 1 22 22 ASN HA H 1 4.950 0.01 . 1 . . . . . . . . . 5322 1 130 . 1 1 22 22 ASN HB2 H 1 2.657 0.01 . 2 . . . . . . . . . 5322 1 131 . 1 1 22 22 ASN HB3 H 1 2.935 0.01 . 2 . . . . . . . . . 5322 1 132 . 1 1 22 22 ASN HD21 H 1 7.377 0.01 . 2 . . . . . . . . . 5322 1 133 . 1 1 22 22 ASN HD22 H 1 6.930 0.01 . 2 . . . . . . . . . 5322 1 134 . 1 1 23 23 ILE H H 1 8.360 0.01 . 1 . . . . . . . . . 5322 1 135 . 1 1 23 23 ILE HA H 1 4.343 0.01 . 1 . . . . . . . . . 5322 1 136 . 1 1 23 23 ILE HB H 1 1.571 0.01 . 1 . . . . . . . . . 5322 1 137 . 1 1 23 23 ILE HG12 H 1 0.824 0.01 . 2 . . . . . . . . . 5322 1 138 . 1 1 23 23 ILE HG13 H 1 0.740 0.01 . 2 . . . . . . . . . 5322 1 139 . 1 1 23 23 ILE HG21 H 1 1.290 0.01 . 1 . . . . . . . . . 5322 1 140 . 1 1 23 23 ILE HG22 H 1 1.290 0.01 . 1 . . . . . . . . . 5322 1 141 . 1 1 23 23 ILE HG23 H 1 1.290 0.01 . 1 . . . . . . . . . 5322 1 142 . 1 1 23 23 ILE HD11 H 1 0.579 0.01 . 1 . . . . . . . . . 5322 1 143 . 1 1 23 23 ILE HD12 H 1 0.579 0.01 . 1 . . . . . . . . . 5322 1 144 . 1 1 23 23 ILE HD13 H 1 0.579 0.01 . 1 . . . . . . . . . 5322 1 145 . 1 1 24 24 CYS H H 1 8.793 0.01 . 1 . . . . . . . . . 5322 1 146 . 1 1 24 24 CYS HA H 1 5.502 0.01 . 1 . . . . . . . . . 5322 1 147 . 1 1 24 24 CYS HB2 H 1 2.937 0.01 . 2 . . . . . . . . . 5322 1 148 . 1 1 24 24 CYS HB3 H 1 3.050 0.01 . 2 . . . . . . . . . 5322 1 149 . 1 1 25 25 VAL H H 1 8.861 0.01 . 1 . . . . . . . . . 5322 1 150 . 1 1 25 25 VAL HA H 1 5.204 0.01 . 1 . . . . . . . . . 5322 1 151 . 1 1 25 25 VAL HB H 1 2.072 0.01 . 1 . . . . . . . . . 5322 1 152 . 1 1 25 25 VAL HG11 H 1 0.978 0.01 . 2 . . . . . . . . . 5322 1 153 . 1 1 25 25 VAL HG12 H 1 0.978 0.01 . 2 . . . . . . . . . 5322 1 154 . 1 1 25 25 VAL HG13 H 1 0.978 0.01 . 2 . . . . . . . . . 5322 1 155 . 1 1 25 25 VAL HG21 H 1 1.032 0.01 . 2 . . . . . . . . . 5322 1 156 . 1 1 25 25 VAL HG22 H 1 1.032 0.01 . 2 . . . . . . . . . 5322 1 157 . 1 1 25 25 VAL HG23 H 1 1.032 0.01 . 2 . . . . . . . . . 5322 1 158 . 1 1 26 26 LYS H H 1 9.681 0.01 . 1 . . . . . . . . . 5322 1 159 . 1 1 26 26 LYS HA H 1 5.269 0.01 . 1 . . . . . . . . . 5322 1 160 . 1 1 26 26 LYS HB2 H 1 2.102 0.01 . 1 . . . . . . . . . 5322 1 161 . 1 1 26 26 LYS HB3 H 1 2.102 0.01 . 1 . . . . . . . . . 5322 1 162 . 1 1 26 26 LYS HG2 H 1 1.205 0.01 . 2 . . . . . . . . . 5322 1 163 . 1 1 26 26 LYS HG3 H 1 1.339 0.01 . 2 . . . . . . . . . 5322 1 164 . 1 1 26 26 LYS HD2 H 1 1.593 0.01 . 2 . . . . . . . . . 5322 1 165 . 1 1 26 26 LYS HD3 H 1 1.671 0.01 . 2 . . . . . . . . . 5322 1 166 . 1 1 26 26 LYS HE2 H 1 2.699 0.01 . 1 . . . . . . . . . 5322 1 167 . 1 1 26 26 LYS HE3 H 1 2.699 0.01 . 1 . . . . . . . . . 5322 1 168 . 1 1 27 27 ARG H H 1 9.802 0.01 . 1 . . . . . . . . . 5322 1 169 . 1 1 27 27 ARG HA H 1 5.693 0.01 . 1 . . . . . . . . . 5322 1 170 . 1 1 27 27 ARG HB2 H 1 1.761 0.01 . 2 . . . . . . . . . 5322 1 171 . 1 1 27 27 ARG HB3 H 1 1.939 0.01 . 2 . . . . . . . . . 5322 1 172 . 1 1 27 27 ARG HG2 H 1 1.601 0.01 . 1 . . . . . . . . . 5322 1 173 . 1 1 27 27 ARG HG3 H 1 1.601 0.01 . 1 . . . . . . . . . 5322 1 174 . 1 1 27 27 ARG HD2 H 1 3.055 0.01 . 2 . . . . . . . . . 5322 1 175 . 1 1 27 27 ARG HD3 H 1 3.141 0.01 . 2 . . . . . . . . . 5322 1 176 . 1 1 28 28 SER H H 1 9.029 0.01 . 1 . . . . . . . . . 5322 1 177 . 1 1 28 28 SER HA H 1 5.748 0.01 . 1 . . . . . . . . . 5322 1 178 . 1 1 28 28 SER HB2 H 1 3.800 0.01 . 1 . . . . . . . . . 5322 1 179 . 1 1 28 28 SER HB3 H 1 3.800 0.01 . 1 . . . . . . . . . 5322 1 180 . 1 1 29 29 TRP H H 1 8.768 0.01 . 1 . . . . . . . . . 5322 1 181 . 1 1 29 29 TRP HA H 1 5.166 0.01 . 1 . . . . . . . . . 5322 1 182 . 1 1 29 29 TRP HB2 H 1 3.343 0.01 . 2 . . . . . . . . . 5322 1 183 . 1 1 29 29 TRP HB3 H 1 3.689 0.01 . 2 . . . . . . . . . 5322 1 184 . 1 1 29 29 TRP HD1 H 1 7.003 0.01 . 1 . . . . . . . . . 5322 1 185 . 1 1 29 29 TRP HE1 H 1 10.349 0.01 . 1 . . . . . . . . . 5322 1 186 . 1 1 29 29 TRP HE3 H 1 7.121 0.01 . 1 . . . . . . . . . 5322 1 187 . 1 1 29 29 TRP HZ2 H 1 7.343 0.01 . 1 . . . . . . . . . 5322 1 188 . 1 1 29 29 TRP HZ3 H 1 6.595 0.01 . 1 . . . . . . . . . 5322 1 189 . 1 1 29 29 TRP HH2 H 1 6.930 0.01 . 1 . . . . . . . . . 5322 1 190 . 1 1 30 30 THR H H 1 9.085 0.01 . 1 . . . . . . . . . 5322 1 191 . 1 1 30 30 THR HA H 1 4.857 0.01 . 1 . . . . . . . . . 5322 1 192 . 1 1 30 30 THR HB H 1 4.051 0.01 . 1 . . . . . . . . . 5322 1 193 . 1 1 30 30 THR HG21 H 1 1.148 0.01 . 1 . . . . . . . . . 5322 1 194 . 1 1 30 30 THR HG22 H 1 1.148 0.01 . 1 . . . . . . . . . 5322 1 195 . 1 1 30 30 THR HG23 H 1 1.148 0.01 . 1 . . . . . . . . . 5322 1 196 . 1 1 31 31 ALA H H 1 8.976 0.01 . 1 . . . . . . . . . 5322 1 197 . 1 1 31 31 ALA HA H 1 4.786 0.01 . 1 . . . . . . . . . 5322 1 198 . 1 1 31 31 ALA HB1 H 1 1.525 0.01 . 1 . . . . . . . . . 5322 1 199 . 1 1 31 31 ALA HB2 H 1 1.525 0.01 . 1 . . . . . . . . . 5322 1 200 . 1 1 31 31 ALA HB3 H 1 1.525 0.01 . 1 . . . . . . . . . 5322 1 201 . 1 1 32 32 VAL H H 1 8.708 0.01 . 1 . . . . . . . . . 5322 1 202 . 1 1 32 32 VAL HA H 1 4.032 0.01 . 1 . . . . . . . . . 5322 1 203 . 1 1 32 32 VAL HB H 1 2.056 0.01 . 1 . . . . . . . . . 5322 1 204 . 1 1 32 32 VAL HG11 H 1 0.885 0.01 . 2 . . . . . . . . . 5322 1 205 . 1 1 32 32 VAL HG12 H 1 0.885 0.01 . 2 . . . . . . . . . 5322 1 206 . 1 1 32 32 VAL HG13 H 1 0.885 0.01 . 2 . . . . . . . . . 5322 1 207 . 1 1 32 32 VAL HG21 H 1 0.965 0.01 . 2 . . . . . . . . . 5322 1 208 . 1 1 32 32 VAL HG22 H 1 0.965 0.01 . 2 . . . . . . . . . 5322 1 209 . 1 1 32 32 VAL HG23 H 1 0.965 0.01 . 2 . . . . . . . . . 5322 1 210 . 1 1 33 33 ARG H H 1 7.859 0.01 . 1 . . . . . . . . . 5322 1 211 . 1 1 33 33 ARG HA H 1 4.707 0.01 . 1 . . . . . . . . . 5322 1 212 . 1 1 33 33 ARG HB2 H 1 2.037 0.01 . 1 . . . . . . . . . 5322 1 213 . 1 1 33 33 ARG HB3 H 1 2.037 0.01 . 1 . . . . . . . . . 5322 1 214 . 1 1 33 33 ARG HG2 H 1 1.664 0.01 . 1 . . . . . . . . . 5322 1 215 . 1 1 33 33 ARG HG3 H 1 1.664 0.01 . 1 . . . . . . . . . 5322 1 216 . 1 1 33 33 ARG HD2 H 1 3.269 0.01 . 1 . . . . . . . . . 5322 1 217 . 1 1 33 33 ARG HD3 H 1 3.269 0.01 . 1 . . . . . . . . . 5322 1 218 . 1 1 34 34 GLY H H 1 8.816 0.01 . 1 . . . . . . . . . 5322 1 219 . 1 1 34 34 GLY HA2 H 1 3.859 0.01 . 2 . . . . . . . . . 5322 1 220 . 1 1 34 34 GLY HA3 H 1 4.007 0.01 . 2 . . . . . . . . . 5322 1 221 . 1 1 35 35 ASP H H 1 8.411 0.01 . 1 . . . . . . . . . 5322 1 222 . 1 1 35 35 ASP HA H 1 4.714 0.01 . 1 . . . . . . . . . 5322 1 223 . 1 1 35 35 ASP HB2 H 1 2.667 0.01 . 2 . . . . . . . . . 5322 1 224 . 1 1 35 35 ASP HB3 H 1 2.857 0.01 . 2 . . . . . . . . . 5322 1 225 . 1 1 36 36 GLY H H 1 7.658 0.01 . 1 . . . . . . . . . 5322 1 226 . 1 1 36 36 GLY HA2 H 1 4.017 0.01 . 2 . . . . . . . . . 5322 1 227 . 1 1 36 36 GLY HA3 H 1 4.495 0.01 . 2 . . . . . . . . . 5322 1 228 . 1 1 37 37 PRO HA H 1 4.802 0.01 . 1 . . . . . . . . . 5322 1 229 . 1 1 37 37 PRO HB2 H 1 2.157 0.01 . 1 . . . . . . . . . 5322 1 230 . 1 1 37 37 PRO HB3 H 1 2.157 0.01 . 1 . . . . . . . . . 5322 1 231 . 1 1 37 37 PRO HG2 H 1 2.036 0.01 . 2 . . . . . . . . . 5322 1 232 . 1 1 37 37 PRO HG3 H 1 1.865 0.01 . 2 . . . . . . . . . 5322 1 233 . 1 1 37 37 PRO HD2 H 1 3.677 0.01 . 1 . . . . . . . . . 5322 1 234 . 1 1 37 37 PRO HD3 H 1 3.677 0.01 . 1 . . . . . . . . . 5322 1 235 . 1 1 38 38 LYS H H 1 8.893 0.01 . 1 . . . . . . . . . 5322 1 236 . 1 1 38 38 LYS HA H 1 4.564 0.01 . 1 . . . . . . . . . 5322 1 237 . 1 1 38 38 LYS HB2 H 1 1.796 0.01 . 1 . . . . . . . . . 5322 1 238 . 1 1 38 38 LYS HB3 H 1 1.796 0.01 . 1 . . . . . . . . . 5322 1 239 . 1 1 38 38 LYS HG2 H 1 1.397 0.01 . 1 . . . . . . . . . 5322 1 240 . 1 1 38 38 LYS HG3 H 1 1.397 0.01 . 1 . . . . . . . . . 5322 1 241 . 1 1 38 38 LYS HD2 H 1 1.665 0.01 . 1 . . . . . . . . . 5322 1 242 . 1 1 38 38 LYS HD3 H 1 1.665 0.01 . 1 . . . . . . . . . 5322 1 243 . 1 1 38 38 LYS HE2 H 1 2.968 0.01 . 1 . . . . . . . . . 5322 1 244 . 1 1 38 38 LYS HE3 H 1 2.968 0.01 . 1 . . . . . . . . . 5322 1 245 . 1 1 39 39 ARG H H 1 8.537 0.01 . 1 . . . . . . . . . 5322 1 246 . 1 1 39 39 ARG HA H 1 4.596 0.01 . 1 . . . . . . . . . 5322 1 247 . 1 1 39 39 ARG HB2 H 1 1.815 0.01 . 2 . . . . . . . . . 5322 1 248 . 1 1 39 39 ARG HB3 H 1 1.711 0.01 . 2 . . . . . . . . . 5322 1 249 . 1 1 39 39 ARG HG2 H 1 1.543 0.01 . 1 . . . . . . . . . 5322 1 250 . 1 1 39 39 ARG HG3 H 1 1.543 0.01 . 1 . . . . . . . . . 5322 1 251 . 1 1 39 39 ARG HD2 H 1 3.136 0.01 . 1 . . . . . . . . . 5322 1 252 . 1 1 39 39 ARG HD3 H 1 3.136 0.01 . 1 . . . . . . . . . 5322 1 253 . 1 1 40 40 GLU H H 1 8.636 0.01 . 1 . . . . . . . . . 5322 1 254 . 1 1 40 40 GLU HA H 1 4.309 0.01 . 1 . . . . . . . . . 5322 1 255 . 1 1 40 40 GLU HB2 H 1 0.578 0.01 . 2 . . . . . . . . . 5322 1 256 . 1 1 40 40 GLU HB3 H 1 -0.249 0.01 . 2 . . . . . . . . . 5322 1 257 . 1 1 40 40 GLU HG2 H 1 1.799 0.01 . 1 . . . . . . . . . 5322 1 258 . 1 1 40 40 GLU HG3 H 1 1.799 0.01 . 1 . . . . . . . . . 5322 1 259 . 1 1 41 41 ILE H H 1 8.435 0.01 . 1 . . . . . . . . . 5322 1 260 . 1 1 41 41 ILE HA H 1 4.834 0.01 . 1 . . . . . . . . . 5322 1 261 . 1 1 41 41 ILE HB H 1 1.382 0.01 . 1 . . . . . . . . . 5322 1 262 . 1 1 41 41 ILE HG12 H 1 0.809 0.01 . 1 . . . . . . . . . 5322 1 263 . 1 1 41 41 ILE HG13 H 1 0.809 0.01 . 1 . . . . . . . . . 5322 1 264 . 1 1 41 41 ILE HG21 H 1 1.283 0.01 . 1 . . . . . . . . . 5322 1 265 . 1 1 41 41 ILE HG22 H 1 1.283 0.01 . 1 . . . . . . . . . 5322 1 266 . 1 1 41 41 ILE HG23 H 1 1.283 0.01 . 1 . . . . . . . . . 5322 1 267 . 1 1 41 41 ILE HD11 H 1 0.739 0.01 . 1 . . . . . . . . . 5322 1 268 . 1 1 41 41 ILE HD12 H 1 0.739 0.01 . 1 . . . . . . . . . 5322 1 269 . 1 1 41 41 ILE HD13 H 1 0.739 0.01 . 1 . . . . . . . . . 5322 1 270 . 1 1 42 42 ARG H H 1 9.263 0.01 . 1 . . . . . . . . . 5322 1 271 . 1 1 42 42 ARG HA H 1 4.775 0.01 . 1 . . . . . . . . . 5322 1 272 . 1 1 42 42 ARG HB2 H 1 1.747 0.01 . 1 . . . . . . . . . 5322 1 273 . 1 1 42 42 ARG HB3 H 1 1.747 0.01 . 1 . . . . . . . . . 5322 1 274 . 1 1 42 42 ARG HG2 H 1 2.010 0.01 . 1 . . . . . . . . . 5322 1 275 . 1 1 42 42 ARG HG3 H 1 2.010 0.01 . 1 . . . . . . . . . 5322 1 276 . 1 1 42 42 ARG HD2 H 1 3.080 0.01 . 1 . . . . . . . . . 5322 1 277 . 1 1 42 42 ARG HD3 H 1 3.080 0.01 . 1 . . . . . . . . . 5322 1 278 . 1 1 43 43 ARG H H 1 8.806 0.01 . 1 . . . . . . . . . 5322 1 279 . 1 1 43 43 ARG HA H 1 5.387 0.01 . 1 . . . . . . . . . 5322 1 280 . 1 1 43 43 ARG HB2 H 1 1.754 0.01 . 2 . . . . . . . . . 5322 1 281 . 1 1 43 43 ARG HB3 H 1 1.849 0.01 . 2 . . . . . . . . . 5322 1 282 . 1 1 43 43 ARG HG2 H 1 1.383 0.01 . 1 . . . . . . . . . 5322 1 283 . 1 1 43 43 ARG HG3 H 1 1.571 0.01 . 1 . . . . . . . . . 5322 1 284 . 1 1 43 43 ARG HD2 H 1 3.138 0.01 . 1 . . . . . . . . . 5322 1 285 . 1 1 43 43 ARG HD3 H 1 3.208 0.01 . 1 . . . . . . . . . 5322 1 286 . 1 1 44 44 GLU H H 1 7.953 0.01 . 1 . . . . . . . . . 5322 1 287 . 1 1 44 44 GLU HA H 1 4.641 0.01 . 1 . . . . . . . . . 5322 1 288 . 1 1 44 44 GLU HB2 H 1 2.009 0.01 . 2 . . . . . . . . . 5322 1 289 . 1 1 44 44 GLU HB3 H 1 1.925 0.01 . 2 . . . . . . . . . 5322 1 290 . 1 1 44 44 GLU HG2 H 1 2.461 0.01 . 1 . . . . . . . . . 5322 1 291 . 1 1 44 44 GLU HG3 H 1 2.461 0.01 . 1 . . . . . . . . . 5322 1 292 . 1 1 45 45 CYS H H 1 8.421 0.01 . 1 . . . . . . . . . 5322 1 293 . 1 1 45 45 CYS HA H 1 5.386 0.01 . 1 . . . . . . . . . 5322 1 294 . 1 1 45 45 CYS HB2 H 1 2.958 0.01 . 2 . . . . . . . . . 5322 1 295 . 1 1 45 45 CYS HB3 H 1 3.282 0.01 . 2 . . . . . . . . . 5322 1 296 . 1 1 46 46 ALA H H 1 9.851 0.01 . 1 . . . . . . . . . 5322 1 297 . 1 1 46 46 ALA HA H 1 4.672 0.01 . 1 . . . . . . . . . 5322 1 298 . 1 1 46 46 ALA HB1 H 1 1.461 0.01 . 1 . . . . . . . . . 5322 1 299 . 1 1 46 46 ALA HB2 H 1 1.461 0.01 . 1 . . . . . . . . . 5322 1 300 . 1 1 46 46 ALA HB3 H 1 1.461 0.01 . 1 . . . . . . . . . 5322 1 301 . 1 1 47 47 ALA H H 1 8.891 0.01 . 1 . . . . . . . . . 5322 1 302 . 1 1 47 47 ALA HA H 1 4.773 0.01 . 1 . . . . . . . . . 5322 1 303 . 1 1 47 47 ALA HB1 H 1 1.519 0.01 . 1 . . . . . . . . . 5322 1 304 . 1 1 47 47 ALA HB2 H 1 1.519 0.01 . 1 . . . . . . . . . 5322 1 305 . 1 1 47 47 ALA HB3 H 1 1.519 0.01 . 1 . . . . . . . . . 5322 1 306 . 1 1 48 48 THR H H 1 7.298 0.01 . 1 . . . . . . . . . 5322 1 307 . 1 1 48 48 THR HA H 1 4.361 0.01 . 1 . . . . . . . . . 5322 1 308 . 1 1 48 48 THR HB H 1 3.986 0.01 . 1 . . . . . . . . . 5322 1 309 . 1 1 48 48 THR HG21 H 1 1.095 0.01 . 1 . . . . . . . . . 5322 1 310 . 1 1 48 48 THR HG22 H 1 1.095 0.01 . 1 . . . . . . . . . 5322 1 311 . 1 1 48 48 THR HG23 H 1 1.095 0.01 . 1 . . . . . . . . . 5322 1 312 . 1 1 49 49 CYS H H 1 8.896 0.01 . 1 . . . . . . . . . 5322 1 313 . 1 1 49 49 CYS HA H 1 4.828 0.01 . 1 . . . . . . . . . 5322 1 314 . 1 1 49 49 CYS HB2 H 1 2.921 0.01 . 1 . . . . . . . . . 5322 1 315 . 1 1 49 49 CYS HB3 H 1 2.921 0.01 . 1 . . . . . . . . . 5322 1 316 . 1 1 50 50 PRO HA H 1 4.668 0.01 . 1 . . . . . . . . . 5322 1 317 . 1 1 50 50 PRO HB2 H 1 2.297 0.01 . 1 . . . . . . . . . 5322 1 318 . 1 1 50 50 PRO HB3 H 1 2.297 0.01 . 1 . . . . . . . . . 5322 1 319 . 1 1 50 50 PRO HG2 H 1 2.060 0.01 . 2 . . . . . . . . . 5322 1 320 . 1 1 50 50 PRO HG3 H 1 1.920 0.01 . 2 . . . . . . . . . 5322 1 321 . 1 1 50 50 PRO HD2 H 1 3.547 0.01 . 1 . . . . . . . . . 5322 1 322 . 1 1 50 50 PRO HD3 H 1 3.996 0.01 . 1 . . . . . . . . . 5322 1 323 . 1 1 51 51 PRO HA H 1 4.439 0.01 . 1 . . . . . . . . . 5322 1 324 . 1 1 51 51 PRO HB2 H 1 2.289 0.01 . 1 . . . . . . . . . 5322 1 325 . 1 1 51 51 PRO HB3 H 1 2.289 0.01 . 1 . . . . . . . . . 5322 1 326 . 1 1 51 51 PRO HG2 H 1 2.289 0.01 . 1 . . . . . . . . . 5322 1 327 . 1 1 51 51 PRO HG3 H 1 2.289 0.01 . 1 . . . . . . . . . 5322 1 328 . 1 1 51 51 PRO HD2 H 1 3.593 0.01 . 2 . . . . . . . . . 5322 1 329 . 1 1 51 51 PRO HD3 H 1 3.690 0.01 . 2 . . . . . . . . . 5322 1 330 . 1 1 52 52 SER H H 1 8.232 0.01 . 1 . . . . . . . . . 5322 1 331 . 1 1 52 52 SER HA H 1 4.368 0.01 . 1 . . . . . . . . . 5322 1 332 . 1 1 52 52 SER HB2 H 1 3.978 0.01 . 2 . . . . . . . . . 5322 1 333 . 1 1 52 52 SER HB3 H 1 4.038 0.01 . 2 . . . . . . . . . 5322 1 334 . 1 1 53 53 LYS H H 1 7.676 0.01 . 1 . . . . . . . . . 5322 1 335 . 1 1 53 53 LYS HA H 1 4.584 0.01 . 1 . . . . . . . . . 5322 1 336 . 1 1 53 53 LYS HB2 H 1 1.900 0.01 . 1 . . . . . . . . . 5322 1 337 . 1 1 53 53 LYS HB3 H 1 1.900 0.01 . 1 . . . . . . . . . 5322 1 338 . 1 1 53 53 LYS HG2 H 1 1.272 0.01 . 2 . . . . . . . . . 5322 1 339 . 1 1 53 53 LYS HG3 H 1 1.315 0.01 . 2 . . . . . . . . . 5322 1 340 . 1 1 53 53 LYS HD2 H 1 1.665 0.01 . 1 . . . . . . . . . 5322 1 341 . 1 1 53 53 LYS HD3 H 1 1.665 0.01 . 1 . . . . . . . . . 5322 1 342 . 1 1 53 53 LYS HE2 H 1 2.982 0.01 . 1 . . . . . . . . . 5322 1 343 . 1 1 53 53 LYS HE3 H 1 2.982 0.01 . 1 . . . . . . . . . 5322 1 344 . 1 1 54 54 LEU H H 1 8.489 0.01 . 1 . . . . . . . . . 5322 1 345 . 1 1 54 54 LEU HA H 1 4.180 0.01 . 1 . . . . . . . . . 5322 1 346 . 1 1 54 54 LEU HB2 H 1 1.652 0.01 . 1 . . . . . . . . . 5322 1 347 . 1 1 54 54 LEU HB3 H 1 1.652 0.01 . 1 . . . . . . . . . 5322 1 348 . 1 1 54 54 LEU HG H 1 1.652 0.01 . 1 . . . . . . . . . 5322 1 349 . 1 1 54 54 LEU HD11 H 1 0.971 0.01 . 1 . . . . . . . . . 5322 1 350 . 1 1 54 54 LEU HD12 H 1 0.971 0.01 . 1 . . . . . . . . . 5322 1 351 . 1 1 54 54 LEU HD13 H 1 0.971 0.01 . 1 . . . . . . . . . 5322 1 352 . 1 1 54 54 LEU HD21 H 1 0.971 0.01 . 1 . . . . . . . . . 5322 1 353 . 1 1 54 54 LEU HD22 H 1 0.971 0.01 . 1 . . . . . . . . . 5322 1 354 . 1 1 54 54 LEU HD23 H 1 0.971 0.01 . 1 . . . . . . . . . 5322 1 355 . 1 1 55 55 GLY H H 1 8.989 0.01 . 1 . . . . . . . . . 5322 1 356 . 1 1 55 55 GLY HA2 H 1 3.809 0.01 . 2 . . . . . . . . . 5322 1 357 . 1 1 55 55 GLY HA3 H 1 4.330 0.01 . 2 . . . . . . . . . 5322 1 358 . 1 1 56 56 LEU H H 1 8.391 0.01 . 1 . . . . . . . . . 5322 1 359 . 1 1 56 56 LEU HA H 1 5.142 0.01 . 1 . . . . . . . . . 5322 1 360 . 1 1 56 56 LEU HB2 H 1 1.847 0.01 . 2 . . . . . . . . . 5322 1 361 . 1 1 56 56 LEU HB3 H 1 1.499 0.01 . 2 . . . . . . . . . 5322 1 362 . 1 1 56 56 LEU HG H 1 1.317 0.01 . 1 . . . . . . . . . 5322 1 363 . 1 1 56 56 LEU HD11 H 1 0.836 0.01 . 1 . . . . . . . . . 5322 1 364 . 1 1 56 56 LEU HD12 H 1 0.836 0.01 . 1 . . . . . . . . . 5322 1 365 . 1 1 56 56 LEU HD13 H 1 0.836 0.01 . 1 . . . . . . . . . 5322 1 366 . 1 1 56 56 LEU HD21 H 1 0.836 0.01 . 1 . . . . . . . . . 5322 1 367 . 1 1 56 56 LEU HD22 H 1 0.836 0.01 . 1 . . . . . . . . . 5322 1 368 . 1 1 56 56 LEU HD23 H 1 0.836 0.01 . 1 . . . . . . . . . 5322 1 369 . 1 1 57 57 THR H H 1 9.270 0.01 . 1 . . . . . . . . . 5322 1 370 . 1 1 57 57 THR HA H 1 4.615 0.01 . 1 . . . . . . . . . 5322 1 371 . 1 1 57 57 THR HB H 1 4.226 0.01 . 1 . . . . . . . . . 5322 1 372 . 1 1 57 57 THR HG21 H 1 1.247 0.01 . 1 . . . . . . . . . 5322 1 373 . 1 1 57 57 THR HG22 H 1 1.247 0.01 . 1 . . . . . . . . . 5322 1 374 . 1 1 57 57 THR HG23 H 1 1.247 0.01 . 1 . . . . . . . . . 5322 1 375 . 1 1 58 58 VAL H H 1 8.911 0.01 . 1 . . . . . . . . . 5322 1 376 . 1 1 58 58 VAL HA H 1 4.600 0.01 . 1 . . . . . . . . . 5322 1 377 . 1 1 58 58 VAL HB H 1 1.935 0.01 . 1 . . . . . . . . . 5322 1 378 . 1 1 58 58 VAL HG11 H 1 0.805 0.01 . 2 . . . . . . . . . 5322 1 379 . 1 1 58 58 VAL HG12 H 1 0.805 0.01 . 2 . . . . . . . . . 5322 1 380 . 1 1 58 58 VAL HG13 H 1 0.805 0.01 . 2 . . . . . . . . . 5322 1 381 . 1 1 58 58 VAL HG21 H 1 0.967 0.01 . 2 . . . . . . . . . 5322 1 382 . 1 1 58 58 VAL HG22 H 1 0.967 0.01 . 2 . . . . . . . . . 5322 1 383 . 1 1 58 58 VAL HG23 H 1 0.967 0.01 . 2 . . . . . . . . . 5322 1 384 . 1 1 59 59 PHE H H 1 9.245 0.01 . 1 . . . . . . . . . 5322 1 385 . 1 1 59 59 PHE HA H 1 5.100 0.01 . 1 . . . . . . . . . 5322 1 386 . 1 1 59 59 PHE HB2 H 1 2.970 0.01 . 2 . . . . . . . . . 5322 1 387 . 1 1 59 59 PHE HB3 H 1 3.128 0.01 . 2 . . . . . . . . . 5322 1 388 . 1 1 59 59 PHE HD1 H 1 7.121 0.01 . 1 . . . . . . . . . 5322 1 389 . 1 1 59 59 PHE HD2 H 1 7.121 0.01 . 1 . . . . . . . . . 5322 1 390 . 1 1 59 59 PHE HE1 H 1 7.326 0.01 . 1 . . . . . . . . . 5322 1 391 . 1 1 59 59 PHE HE2 H 1 7.326 0.01 . 1 . . . . . . . . . 5322 1 392 . 1 1 59 59 PHE HZ H 1 7.439 0.01 . 1 . . . . . . . . . 5322 1 393 . 1 1 60 60 CYS H H 1 8.391 0.01 . 1 . . . . . . . . . 5322 1 394 . 1 1 60 60 CYS HA H 1 5.187 0.01 . 1 . . . . . . . . . 5322 1 395 . 1 1 60 60 CYS HB2 H 1 2.714 0.01 . 2 . . . . . . . . . 5322 1 396 . 1 1 60 60 CYS HB3 H 1 3.529 0.01 . 2 . . . . . . . . . 5322 1 397 . 1 1 61 61 CYS H H 1 9.141 0.01 . 1 . . . . . . . . . 5322 1 398 . 1 1 61 61 CYS HA H 1 4.966 0.01 . 1 . . . . . . . . . 5322 1 399 . 1 1 61 61 CYS HB2 H 1 2.886 0.01 . 2 . . . . . . . . . 5322 1 400 . 1 1 61 61 CYS HB3 H 1 3.536 0.01 . 2 . . . . . . . . . 5322 1 401 . 1 1 62 62 THR H H 1 8.571 0.01 . 1 . . . . . . . . . 5322 1 402 . 1 1 62 62 THR HA H 1 4.783 0.01 . 1 . . . . . . . . . 5322 1 403 . 1 1 62 62 THR HB H 1 4.783 0.01 . 1 . . . . . . . . . 5322 1 404 . 1 1 62 62 THR HG21 H 1 1.129 0.01 . 1 . . . . . . . . . 5322 1 405 . 1 1 62 62 THR HG22 H 1 1.129 0.01 . 1 . . . . . . . . . 5322 1 406 . 1 1 62 62 THR HG23 H 1 1.129 0.01 . 1 . . . . . . . . . 5322 1 407 . 1 1 63 63 THR H H 1 7.523 0.01 . 1 . . . . . . . . . 5322 1 408 . 1 1 63 63 THR HA H 1 4.805 0.01 . 1 . . . . . . . . . 5322 1 409 . 1 1 63 63 THR HB H 1 4.342 0.01 . 1 . . . . . . . . . 5322 1 410 . 1 1 63 63 THR HG21 H 1 1.246 0.01 . 1 . . . . . . . . . 5322 1 411 . 1 1 63 63 THR HG22 H 1 1.246 0.01 . 1 . . . . . . . . . 5322 1 412 . 1 1 63 63 THR HG23 H 1 1.246 0.01 . 1 . . . . . . . . . 5322 1 413 . 1 1 64 64 ASP H H 1 8.325 0.01 . 1 . . . . . . . . . 5322 1 414 . 1 1 64 64 ASP HA H 1 4.917 0.01 . 1 . . . . . . . . . 5322 1 415 . 1 1 64 64 ASP HB2 H 1 2.373 0.01 . 2 . . . . . . . . . 5322 1 416 . 1 1 64 64 ASP HB3 H 1 2.532 0.01 . 2 . . . . . . . . . 5322 1 417 . 1 1 65 65 ASN H H 1 9.401 0.01 . 1 . . . . . . . . . 5322 1 418 . 1 1 65 65 ASN HA H 1 4.178 0.01 . 1 . . . . . . . . . 5322 1 419 . 1 1 65 65 ASN HB2 H 1 2.821 0.01 . 2 . . . . . . . . . 5322 1 420 . 1 1 65 65 ASN HB3 H 1 2.964 0.01 . 2 . . . . . . . . . 5322 1 421 . 1 1 65 65 ASN HD21 H 1 7.545 0.01 . 2 . . . . . . . . . 5322 1 422 . 1 1 65 65 ASN HD22 H 1 6.717 0.01 . 2 . . . . . . . . . 5322 1 423 . 1 1 66 66 CYS H H 1 7.835 0.01 . 1 . . . . . . . . . 5322 1 424 . 1 1 66 66 CYS HA H 1 4.515 0.01 . 1 . . . . . . . . . 5322 1 425 . 1 1 66 66 CYS HB2 H 1 3.407 0.01 . 2 . . . . . . . . . 5322 1 426 . 1 1 66 66 CYS HB3 H 1 3.804 0.01 . 2 . . . . . . . . . 5322 1 427 . 1 1 67 67 ASN H H 1 8.809 0.01 . 1 . . . . . . . . . 5322 1 428 . 1 1 67 67 ASN HA H 1 4.776 0.01 . 1 . . . . . . . . . 5322 1 429 . 1 1 67 67 ASN HB2 H 1 2.311 0.01 . 2 . . . . . . . . . 5322 1 430 . 1 1 67 67 ASN HB3 H 1 2.807 0.01 . 2 . . . . . . . . . 5322 1 431 . 1 1 68 68 HIS H H 1 7.081 0.01 . 1 . . . . . . . . . 5322 1 432 . 1 1 68 68 HIS HA H 1 3.965 0.01 . 1 . . . . . . . . . 5322 1 433 . 1 1 68 68 HIS HB2 H 1 3.038 0.01 . 2 . . . . . . . . . 5322 1 434 . 1 1 68 68 HIS HB3 H 1 3.102 0.01 . 2 . . . . . . . . . 5322 1 435 . 1 1 68 68 HIS HD1 H 1 7.497 0.01 . 1 . . . . . . . . . 5322 1 436 . 1 1 68 68 HIS HE1 H 1 8.657 0.01 . 1 . . . . . . . . . 5322 1 stop_ save_