data_3322 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 3322 _Entry.Title ; Characterisation of a cellulosome dockerin domain from the anaerobic fungus Piromyces equi ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-10 _Entry.Accession_date 2001-09-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Srinivasrao Raghothama . . . 3322 2 Ruth Eberhardt . Y . 3322 3 Peter Simpson . J . 3322 4 Darran Wigelsworth . . . 3322 5 Peter White . . . 3322 6 Geoffrey Hazlewood . P . 3322 7 Tibor Nagy . . . 3322 8 Harry Gilbert . J . 3322 9 Michael Williamson . P . 3322 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 3322 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 62 3322 '1H chemical shifts' 301 3322 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 4 . . 2010-06-17 . revision BMRB 'Complete natural source information' 3322 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 3322 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 3322 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 3322 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1E8P 'BMRB Entry Tracking System' 3322 PDB 1E8Q 'BMRB Entry Tracking System' 3322 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 3322 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11524680 _Citation.Full_citation . _Citation.Title ; Characterisation of a cellulosome dockerin domain from the anaerobic fungus Piromyces equi ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 9 _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 775 _Citation.Page_last 778 _Citation.Year 2001 _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 Srinivasrao Raghothama . . . 3322 1 2 Ruth Eberhardt . Y . 3322 1 3 Peter Simpson . J . 3322 1 4 Darran Wigelsworth . . . 3322 1 5 Peter White . . . 3322 1 6 Geoffrey Hazlewood . P . 3322 1 7 Tibor Nagy . . . 3322 1 8 Harry Gilbert . J . 3322 1 9 Michael Williamson . P . 3322 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cellulase 3322 1 cellulosome 3322 1 dockerin 3322 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_dockerin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_dockerin _Assembly.Entry_ID 3322 _Assembly.ID 1 _Assembly.Name 'endoglucanase Cel45A' _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 ; For structure calculations, only first 46 residues are considered. Also the N-terminal residue Gly is replaced by Ala. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 3322 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 dockerin 1 $dockerin . . . native . . . . . 3322 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 disulfide single . 1 . . CYS 3 3 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . 3322 1 2 disulfide single . 1 . . CYS 13 13 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 3322 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID dockerin abbreviation 3322 1 'endoglucanase Cel45A' system 3322 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'protein docking domain' 3322 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dockerin _Entity.Sf_category entity _Entity.Sf_framecode dockerin _Entity.Entry_ID 3322 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dockerin _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 ; GSCWAQSQGYNCCNNPSSTK VEYTDASGQWGVQNGQWCGI DYSYGQNQGNES ; _Entity.Polymer_seq_one_letter_code ; GSCWAQSQGYNCCNNPSSTK VEYTDASGQWGVQNGQWCGI DYSYGQNQGNES ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 ; For structure calculations, only first 46 residues are considered. Also the N-terminal residue Gly is replaced by Ala. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1E8P . "Characterisation Of The Cellulose Docking Domain From Piromyces Equi" . . . . . 88.46 46 97.83 97.83 1.63e-22 . . . . 3322 1 2 no PDB 1E8Q . "Characterisation Of The Cellulose Docking Domain From Piromyces Equi" . . . . . 88.46 46 97.83 97.83 1.63e-22 . . . . 3322 1 3 no PDB 2J4M . "Double Dockerin From Piromyces Equi Cel45a" . . . . . 98.08 100 98.04 100.00 3.23e-25 . . . . 3322 1 4 no PDB 2J4N . "Double Dockerin From Piromyces Equi Cel45a" . . . . . 98.08 100 98.04 100.00 3.23e-25 . . . . 3322 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID dockerin abbreviation 3322 1 dockerin common 3322 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 3322 1 2 . SER . 3322 1 3 . CYS . 3322 1 4 . TRP . 3322 1 5 . ALA . 3322 1 6 . GLN . 3322 1 7 . SER . 3322 1 8 . GLN . 3322 1 9 . GLY . 3322 1 10 . TYR . 3322 1 11 . ASN . 3322 1 12 . CYS . 3322 1 13 . CYS . 3322 1 14 . ASN . 3322 1 15 . ASN . 3322 1 16 . PRO . 3322 1 17 . SER . 3322 1 18 . SER . 3322 1 19 . THR . 3322 1 20 . LYS . 3322 1 21 . VAL . 3322 1 22 . GLU . 3322 1 23 . TYR . 3322 1 24 . THR . 3322 1 25 . ASP . 3322 1 26 . ALA . 3322 1 27 . SER . 3322 1 28 . GLY . 3322 1 29 . GLN . 3322 1 30 . TRP . 3322 1 31 . GLY . 3322 1 32 . VAL . 3322 1 33 . GLN . 3322 1 34 . ASN . 3322 1 35 . GLY . 3322 1 36 . GLN . 3322 1 37 . TRP . 3322 1 38 . CYS . 3322 1 39 . GLY . 3322 1 40 . ILE . 3322 1 41 . ASP . 3322 1 42 . TYR . 3322 1 43 . SER . 3322 1 44 . TYR . 3322 1 45 . GLY . 3322 1 46 . GLN . 3322 1 47 . ASN . 3322 1 48 . GLN . 3322 1 49 . GLY . 3322 1 50 . ASN . 3322 1 51 . GLU . 3322 1 52 . SER . 3322 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 3322 1 . SER 2 2 3322 1 . CYS 3 3 3322 1 . TRP 4 4 3322 1 . ALA 5 5 3322 1 . GLN 6 6 3322 1 . SER 7 7 3322 1 . GLN 8 8 3322 1 . GLY 9 9 3322 1 . TYR 10 10 3322 1 . ASN 11 11 3322 1 . CYS 12 12 3322 1 . CYS 13 13 3322 1 . ASN 14 14 3322 1 . ASN 15 15 3322 1 . PRO 16 16 3322 1 . SER 17 17 3322 1 . SER 18 18 3322 1 . THR 19 19 3322 1 . LYS 20 20 3322 1 . VAL 21 21 3322 1 . GLU 22 22 3322 1 . TYR 23 23 3322 1 . THR 24 24 3322 1 . ASP 25 25 3322 1 . ALA 26 26 3322 1 . SER 27 27 3322 1 . GLY 28 28 3322 1 . GLN 29 29 3322 1 . TRP 30 30 3322 1 . GLY 31 31 3322 1 . VAL 32 32 3322 1 . GLN 33 33 3322 1 . ASN 34 34 3322 1 . GLY 35 35 3322 1 . GLN 36 36 3322 1 . TRP 37 37 3322 1 . CYS 38 38 3322 1 . GLY 39 39 3322 1 . ILE 40 40 3322 1 . ASP 41 41 3322 1 . TYR 42 42 3322 1 . SER 43 43 3322 1 . TYR 44 44 3322 1 . GLY 45 45 3322 1 . GLN 46 46 3322 1 . ASN 47 47 3322 1 . GLN 48 48 3322 1 . GLY 49 49 3322 1 . ASN 50 50 3322 1 . GLU 51 51 3322 1 . SER 52 52 3322 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 3322 _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 $dockerin . 99929 organism . 'Piromyces equi' 'Piromyces equi' . . Eukaryota Fungi Piromyces equi . . . . . . . . . . . . . . . . . . . . . 3322 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 3322 _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 $dockerin . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pGEX-4T-2 . . . 'plasmid produces a GST fusion, which was cleaved.' . . 3322 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 3322 _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 dockerin [U-15N] . . 1 $dockerin . . 1 . . mM . . . . 3322 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 3322 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 n/a 3322 1 temperature 298 1 K 3322 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 3322 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 3322 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 3322 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 3322 _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_1 Bruker DRX . 500 . . . 3322 1 2 NMR_spectrometer_2 Bruker DRX . 600 . . . 3322 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 3322 _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 3D-HSQC/NOESY . . . . . . . . . . . 1 $Sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 3322 1 2 HNHA . . . . . . . . . . . 1 $Sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 3322 1 3 HNHB . . . . . . . . . . . 1 $Sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 3322 1 4 2D-HSQC . . . . . . . . . . . 1 $Sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 3322 1 5 '15N decoupled NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 3322 1 6 TOCSY . . . . . . . . . . . 1 $Sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 3322 1 7 DQF-COSY . . . . . . . . . . . 1 $Sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 3322 1 8 E.COSY . . . . . . . . . . . 1 $Sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 3322 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 3322 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 3D-HSQC/NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 3322 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 3322 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 3322 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 2D-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 3322 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N decoupled NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 3322 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 3322 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 3322 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name E.COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 3322 _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 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 3322 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 3322 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_cs_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cs_1 _Assigned_chem_shift_list.Entry_ID 3322 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 $Sample_1 . 3322 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 4.08 0.02 . 1 . . . . . . . . 3322 1 2 . 1 1 1 1 GLY HA3 H 1 4.08 0.02 . 1 . . . . . . . . 3322 1 3 . 1 1 2 2 SER H H 1 8.31 0.02 . 1 . . . . . . . . 3322 1 4 . 1 1 2 2 SER HA H 1 4.63 0.02 . 1 . . . . . . . . 3322 1 5 . 1 1 2 2 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . 3322 1 6 . 1 1 2 2 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . 3322 1 7 . 1 1 2 2 SER N N 15 123.3 0.1 . 1 . . . . . . . . 3322 1 8 . 1 1 3 3 CYS H H 1 8.20 0.02 . 1 . . . . . . . . 3322 1 9 . 1 1 3 3 CYS HA H 1 5.22 0.02 . 1 . . . . . . . . 3322 1 10 . 1 1 3 3 CYS HB2 H 1 2.67 0.02 . 1 . . . . . . . . 3322 1 11 . 1 1 3 3 CYS HB3 H 1 3.11 0.02 . 1 . . . . . . . . 3322 1 12 . 1 1 3 3 CYS N N 15 116.3 0.1 . 1 . . . . . . . . 3322 1 13 . 1 1 4 4 TRP H H 1 9.44 0.02 . 1 . . . . . . . . 3322 1 14 . 1 1 4 4 TRP HA H 1 4.53 0.02 . 1 . . . . . . . . 3322 1 15 . 1 1 4 4 TRP HB3 H 1 3.31 0.02 . 1 . . . . . . . . 3322 1 16 . 1 1 4 4 TRP HB2 H 1 3.57 0.02 . 1 . . . . . . . . 3322 1 17 . 1 1 4 4 TRP HD1 H 1 7.39 0.02 . 1 . . . . . . . . 3322 1 18 . 1 1 4 4 TRP HE1 H 1 9.58 0.02 . 1 . . . . . . . . 3322 1 19 . 1 1 4 4 TRP HE3 H 1 7.06 0.02 . 1 . . . . . . . . 3322 1 20 . 1 1 4 4 TRP HZ2 H 1 7.33 0.02 . 1 . . . . . . . . 3322 1 21 . 1 1 4 4 TRP HZ3 H 1 6.53 0.02 . 1 . . . . . . . . 3322 1 22 . 1 1 4 4 TRP HH2 H 1 4.95 0.02 . 1 . . . . . . . . 3322 1 23 . 1 1 4 4 TRP N N 15 130.0 0.1 . 1 . . . . . . . . 3322 1 24 . 1 1 4 4 TRP NE1 N 15 128.1 0.1 . 1 . . . . . . . . 3322 1 25 . 1 1 5 5 ALA H H 1 5.80 0.02 . 1 . . . . . . . . 3322 1 26 . 1 1 5 5 ALA HA H 1 3.84 0.02 . 1 . . . . . . . . 3322 1 27 . 1 1 5 5 ALA HB1 H 1 0.21 0.02 . 1 . . . . . . . . 3322 1 28 . 1 1 5 5 ALA HB2 H 1 0.21 0.02 . 1 . . . . . . . . 3322 1 29 . 1 1 5 5 ALA HB3 H 1 0.21 0.02 . 1 . . . . . . . . 3322 1 30 . 1 1 5 5 ALA N N 15 122.6 0.1 . 1 . . . . . . . . 3322 1 31 . 1 1 6 6 GLN H H 1 7.29 0.02 . 1 . . . . . . . . 3322 1 32 . 1 1 6 6 GLN HA H 1 4.55 0.02 . 1 . . . . . . . . 3322 1 33 . 1 1 6 6 GLN HB3 H 1 2.11 0.02 . 1 . . . . . . . . 3322 1 34 . 1 1 6 6 GLN HB2 H 1 2.22 0.02 . 1 . . . . . . . . 3322 1 35 . 1 1 6 6 GLN HG2 H 1 2.51 0.02 . 1 . . . . . . . . 3322 1 36 . 1 1 6 6 GLN HG3 H 1 2.51 0.02 . 1 . . . . . . . . 3322 1 37 . 1 1 6 6 GLN HE21 H 1 6.93 0.02 . 2 . . . . . . . . 3322 1 38 . 1 1 6 6 GLN HE22 H 1 7.51 0.02 . 2 . . . . . . . . 3322 1 39 . 1 1 6 6 GLN N N 15 121.15 0.1 . 1 . . . . . . . . 3322 1 40 . 1 1 6 6 GLN NE2 N 15 111.9 0.1 . 1 . . . . . . . . 3322 1 41 . 1 1 7 7 SER H H 1 8.23 0.02 . 1 . . . . . . . . 3322 1 42 . 1 1 7 7 SER HA H 1 4.42 0.02 . 1 . . . . . . . . 3322 1 43 . 1 1 7 7 SER HB2 H 1 4.19 0.02 . 1 . . . . . . . . 3322 1 44 . 1 1 7 7 SER HB3 H 1 4.19 0.02 . 1 . . . . . . . . 3322 1 45 . 1 1 7 7 SER N N 15 110.3 0.1 . 1 . . . . . . . . 3322 1 46 . 1 1 8 8 GLN H H 1 7.78 0.02 . 1 . . . . . . . . 3322 1 47 . 1 1 8 8 GLN HA H 1 4.76 0.02 . 1 . . . . . . . . 3322 1 48 . 1 1 8 8 GLN HB2 H 1 2.43 0.02 . 1 . . . . . . . . 3322 1 49 . 1 1 8 8 GLN HB3 H 1 2.91 0.02 . 1 . . . . . . . . 3322 1 50 . 1 1 8 8 GLN HG2 H 1 2.71 0.02 . 1 . . . . . . . . 3322 1 51 . 1 1 8 8 GLN HG3 H 1 2.71 0.02 . 1 . . . . . . . . 3322 1 52 . 1 1 8 8 GLN HE21 H 1 7.20 0.02 . 2 . . . . . . . . 3322 1 53 . 1 1 8 8 GLN HE22 H 1 7.84 0.02 . 2 . . . . . . . . 3322 1 54 . 1 1 8 8 GLN N N 15 118.2 0.1 . 1 . . . . . . . . 3322 1 55 . 1 1 8 8 GLN NE2 N 15 111.0 0.1 . 1 . . . . . . . . 3322 1 56 . 1 1 9 9 GLY H H 1 7.84 0.02 . 1 . . . . . . . . 3322 1 57 . 1 1 9 9 GLY HA2 H 1 3.74 0.02 . 2 . . . . . . . . 3322 1 58 . 1 1 9 9 GLY HA3 H 1 4.10 0.02 . 2 . . . . . . . . 3322 1 59 . 1 1 9 9 GLY N N 15 105.7 0.1 . 1 . . . . . . . . 3322 1 60 . 1 1 10 10 TYR H H 1 7.55 0.02 . 1 . . . . . . . . 3322 1 61 . 1 1 10 10 TYR HA H 1 4.83 0.02 . 1 . . . . . . . . 3322 1 62 . 1 1 10 10 TYR HB2 H 1 2.57 0.02 . 1 . . . . . . . . 3322 1 63 . 1 1 10 10 TYR HB3 H 1 3.41 0.02 . 1 . . . . . . . . 3322 1 64 . 1 1 10 10 TYR HD1 H 1 7.27 0.02 . 1 . . . . . . . . 3322 1 65 . 1 1 10 10 TYR HD2 H 1 7.27 0.02 . 1 . . . . . . . . 3322 1 66 . 1 1 10 10 TYR HE1 H 1 6.92 0.02 . 1 . . . . . . . . 3322 1 67 . 1 1 10 10 TYR HE2 H 1 6.92 0.02 . 1 . . . . . . . . 3322 1 68 . 1 1 10 10 TYR N N 15 118.6 0.1 . 1 . . . . . . . . 3322 1 69 . 1 1 11 11 ASN H H 1 8.83 0.02 . 1 . . . . . . . . 3322 1 70 . 1 1 11 11 ASN HA H 1 4.77 0.02 . 1 . . . . . . . . 3322 1 71 . 1 1 11 11 ASN HB2 H 1 2.63 0.02 . 1 . . . . . . . . 3322 1 72 . 1 1 11 11 ASN HB3 H 1 2.86 0.02 . 1 . . . . . . . . 3322 1 73 . 1 1 11 11 ASN HD21 H 1 7.03 0.02 . 2 . . . . . . . . 3322 1 74 . 1 1 11 11 ASN HD22 H 1 7.62 0.02 . 2 . . . . . . . . 3322 1 75 . 1 1 11 11 ASN N N 15 115.8 0.1 . 1 . . . . . . . . 3322 1 76 . 1 1 11 11 ASN ND2 N 15 113.6 0.1 . 1 . . . . . . . . 3322 1 77 . 1 1 12 12 CYS H H 1 8.39 0.02 . 1 . . . . . . . . 3322 1 78 . 1 1 12 12 CYS HA H 1 5.06 0.02 . 1 . . . . . . . . 3322 1 79 . 1 1 12 12 CYS HB2 H 1 1.57 0.02 . 2 . . . . . . . . 3322 1 80 . 1 1 12 12 CYS HB3 H 1 3.16 0.02 . 2 . . . . . . . . 3322 1 81 . 1 1 12 12 CYS N N 15 116.8 0.1 . 1 . . . . . . . . 3322 1 82 . 1 1 13 13 CYS H H 1 8.48 0.02 . 1 . . . . . . . . 3322 1 83 . 1 1 13 13 CYS HA H 1 4.25 0.02 . 1 . . . . . . . . 3322 1 84 . 1 1 13 13 CYS HB2 H 1 1.95 0.02 . 1 . . . . . . . . 3322 1 85 . 1 1 13 13 CYS HB3 H 1 3.20 0.02 . 1 . . . . . . . . 3322 1 86 . 1 1 13 13 CYS N N 15 121.2 0.1 . 1 . . . . . . . . 3322 1 87 . 1 1 14 14 ASN H H 1 9.48 0.02 . 1 . . . . . . . . 3322 1 88 . 1 1 14 14 ASN HA H 1 4.70 0.02 . 1 . . . . . . . . 3322 1 89 . 1 1 14 14 ASN HB2 H 1 2.74 0.02 . 1 . . . . . . . . 3322 1 90 . 1 1 14 14 ASN HB3 H 1 2.74 0.02 . 1 . . . . . . . . 3322 1 91 . 1 1 14 14 ASN HD21 H 1 7.15 0.02 . 2 . . . . . . . . 3322 1 92 . 1 1 14 14 ASN HD22 H 1 7.67 0.02 . 2 . . . . . . . . 3322 1 93 . 1 1 14 14 ASN N N 15 123.4 0.1 . 1 . . . . . . . . 3322 1 94 . 1 1 14 14 ASN ND2 N 15 114.2 0.1 . 1 . . . . . . . . 3322 1 95 . 1 1 15 15 ASN H H 1 9.09 0.02 . 1 . . . . . . . . 3322 1 96 . 1 1 15 15 ASN HA H 1 4.69 0.02 . 1 . . . . . . . . 3322 1 97 . 1 1 15 15 ASN HB2 H 1 2.80 0.02 . 1 . . . . . . . . 3322 1 98 . 1 1 15 15 ASN HB3 H 1 2.94 0.02 . 1 . . . . . . . . 3322 1 99 . 1 1 15 15 ASN HD21 H 1 6.91 0.02 . 2 . . . . . . . . 3322 1 100 . 1 1 15 15 ASN HD22 H 1 7.65 0.02 . 2 . . . . . . . . 3322 1 101 . 1 1 15 15 ASN N N 15 115.2 0.1 . 1 . . . . . . . . 3322 1 102 . 1 1 15 15 ASN ND2 N 15 113.5 0.1 . 1 . . . . . . . . 3322 1 103 . 1 1 16 16 PRO HA H 1 3.89 0.02 . 1 . . . . . . . . 3322 1 104 . 1 1 16 16 PRO HB2 H 1 1.46 0.02 . 2 . . . . . . . . 3322 1 105 . 1 1 16 16 PRO HB3 H 1 2.11 0.02 . 2 . . . . . . . . 3322 1 106 . 1 1 16 16 PRO HG2 H 1 2.46 0.02 . 1 . . . . . . . . 3322 1 107 . 1 1 16 16 PRO HG3 H 1 2.46 0.02 . 1 . . . . . . . . 3322 1 108 . 1 1 16 16 PRO HD2 H 1 3.73 0.02 . 2 . . . . . . . . 3322 1 109 . 1 1 16 16 PRO HD3 H 1 3.96 0.02 . 2 . . . . . . . . 3322 1 110 . 1 1 17 17 SER H H 1 8.52 0.02 . 1 . . . . . . . . 3322 1 111 . 1 1 17 17 SER HA H 1 4.49 0.02 . 1 . . . . . . . . 3322 1 112 . 1 1 17 17 SER HB2 H 1 4.03 0.02 . 2 . . . . . . . . 3322 1 113 . 1 1 17 17 SER HB3 H 1 4.13 0.02 . 2 . . . . . . . . 3322 1 114 . 1 1 17 17 SER N N 15 111.4 0.1 . 1 . . . . . . . . 3322 1 115 . 1 1 18 18 SER H H 1 7.74 0.02 . 1 . . . . . . . . 3322 1 116 . 1 1 18 18 SER HA H 1 4.81 0.02 . 1 . . . . . . . . 3322 1 117 . 1 1 18 18 SER HB2 H 1 3.92 0.02 . 2 . . . . . . . . 3322 1 118 . 1 1 18 18 SER HB3 H 1 4.00 0.02 . 2 . . . . . . . . 3322 1 119 . 1 1 18 18 SER N N 15 114.4 0.1 . 1 . . . . . . . . 3322 1 120 . 1 1 19 19 THR H H 1 7.34 0.02 . 1 . . . . . . . . 3322 1 121 . 1 1 19 19 THR HA H 1 4.25 0.02 . 1 . . . . . . . . 3322 1 122 . 1 1 19 19 THR HB H 1 3.90 0.02 . 1 . . . . . . . . 3322 1 123 . 1 1 19 19 THR HG21 H 1 1.30 0.02 . 1 . . . . . . . . 3322 1 124 . 1 1 19 19 THR HG22 H 1 1.30 0.02 . 1 . . . . . . . . 3322 1 125 . 1 1 19 19 THR HG23 H 1 1.30 0.02 . 1 . . . . . . . . 3322 1 126 . 1 1 19 19 THR N N 15 120.4 0.1 . 1 . . . . . . . . 3322 1 127 . 1 1 20 20 LYS H H 1 8.74 0.02 . 1 . . . . . . . . 3322 1 128 . 1 1 20 20 LYS HA H 1 4.19 0.02 . 1 . . . . . . . . 3322 1 129 . 1 1 20 20 LYS HB2 H 1 1.87 0.02 . 2 . . . . . . . . 3322 1 130 . 1 1 20 20 LYS HB3 H 1 1.90 0.02 . 2 . . . . . . . . 3322 1 131 . 1 1 20 20 LYS HG2 H 1 1.29 0.02 . 2 . . . . . . . . 3322 1 132 . 1 1 20 20 LYS HG3 H 1 1.49 0.02 . 2 . . . . . . . . 3322 1 133 . 1 1 20 20 LYS HD2 H 1 1.75 0.02 . 1 . . . . . . . . 3322 1 134 . 1 1 20 20 LYS HD3 H 1 1.75 0.02 . 1 . . . . . . . . 3322 1 135 . 1 1 20 20 LYS HE2 H 1 3.05 0.02 . 1 . . . . . . . . 3322 1 136 . 1 1 20 20 LYS HE3 H 1 3.05 0.02 . 1 . . . . . . . . 3322 1 137 . 1 1 20 20 LYS N N 15 129.3 0.1 . 1 . . . . . . . . 3322 1 138 . 1 1 21 21 VAL H H 1 8.70 0.02 . 1 . . . . . . . . 3322 1 139 . 1 1 21 21 VAL HA H 1 3.85 0.02 . 1 . . . . . . . . 3322 1 140 . 1 1 21 21 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . 3322 1 141 . 1 1 21 21 VAL HG11 H 1 0.97 0.02 . 1 . . . . . . . . 3322 1 142 . 1 1 21 21 VAL HG12 H 1 0.97 0.02 . 1 . . . . . . . . 3322 1 143 . 1 1 21 21 VAL HG13 H 1 0.97 0.02 . 1 . . . . . . . . 3322 1 144 . 1 1 21 21 VAL HG21 H 1 1.03 0.02 . 1 . . . . . . . . 3322 1 145 . 1 1 21 21 VAL HG22 H 1 1.03 0.02 . 1 . . . . . . . . 3322 1 146 . 1 1 21 21 VAL HG23 H 1 1.03 0.02 . 1 . . . . . . . . 3322 1 147 . 1 1 21 21 VAL N N 15 127.0 0.1 . 1 . . . . . . . . 3322 1 148 . 1 1 22 22 GLU H H 1 9.70 0.02 . 1 . . . . . . . . 3322 1 149 . 1 1 22 22 GLU HA H 1 4.73 0.02 . 1 . . . . . . . . 3322 1 150 . 1 1 22 22 GLU HB2 H 1 2.03 0.02 . 1 . . . . . . . . 3322 1 151 . 1 1 22 22 GLU HB3 H 1 2.53 0.02 . 1 . . . . . . . . 3322 1 152 . 1 1 22 22 GLU HG2 H 1 2.49 0.02 . 1 . . . . . . . . 3322 1 153 . 1 1 22 22 GLU HG3 H 1 2.49 0.02 . 1 . . . . . . . . 3322 1 154 . 1 1 22 22 GLU N N 15 130.1 0.1 . 1 . . . . . . . . 3322 1 155 . 1 1 23 23 TYR H H 1 8.11 0.02 . 1 . . . . . . . . 3322 1 156 . 1 1 23 23 TYR HA H 1 4.87 0.02 . 1 . . . . . . . . 3322 1 157 . 1 1 23 23 TYR HB3 H 1 2.77 0.02 . 1 . . . . . . . . 3322 1 158 . 1 1 23 23 TYR HB2 H 1 3.25 0.02 . 1 . . . . . . . . 3322 1 159 . 1 1 23 23 TYR HD1 H 1 6.70 0.02 . 1 . . . . . . . . 3322 1 160 . 1 1 23 23 TYR HD2 H 1 6.70 0.02 . 1 . . . . . . . . 3322 1 161 . 1 1 23 23 TYR HE1 H 1 6.17 0.02 . 1 . . . . . . . . 3322 1 162 . 1 1 23 23 TYR HE2 H 1 6.17 0.02 . 1 . . . . . . . . 3322 1 163 . 1 1 23 23 TYR N N 15 117.6 0.1 . 1 . . . . . . . . 3322 1 164 . 1 1 24 24 THR H H 1 7.83 0.02 . 1 . . . . . . . . 3322 1 165 . 1 1 24 24 THR HA H 1 5.15 0.02 . 1 . . . . . . . . 3322 1 166 . 1 1 24 24 THR HB H 1 3.87 0.02 . 1 . . . . . . . . 3322 1 167 . 1 1 24 24 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 3322 1 168 . 1 1 24 24 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 3322 1 169 . 1 1 24 24 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 3322 1 170 . 1 1 24 24 THR N N 15 119.6 0.1 . 1 . . . . . . . . 3322 1 171 . 1 1 25 25 ASP H H 1 9.21 0.02 . 1 . . . . . . . . 3322 1 172 . 1 1 25 25 ASP HA H 1 4.72 0.02 . 1 . . . . . . . . 3322 1 173 . 1 1 25 25 ASP HB2 H 1 2.79 0.02 . 1 . . . . . . . . 3322 1 174 . 1 1 25 25 ASP HB3 H 1 3.36 0.02 . 1 . . . . . . . . 3322 1 175 . 1 1 25 25 ASP N N 15 127.6 0.1 . 1 . . . . . . . . 3322 1 176 . 1 1 26 26 ALA H H 1 8.23 0.02 . 1 . . . . . . . . 3322 1 177 . 1 1 26 26 ALA HA H 1 4.08 0.02 . 1 . . . . . . . . 3322 1 178 . 1 1 26 26 ALA HB1 H 1 1.46 0.02 . 1 . . . . . . . . 3322 1 179 . 1 1 26 26 ALA HB2 H 1 1.46 0.02 . 1 . . . . . . . . 3322 1 180 . 1 1 26 26 ALA HB3 H 1 1.46 0.02 . 1 . . . . . . . . 3322 1 181 . 1 1 26 26 ALA N N 15 118.3 0.1 . 1 . . . . . . . . 3322 1 182 . 1 1 27 27 SER H H 1 8.34 0.02 . 1 . . . . . . . . 3322 1 183 . 1 1 27 27 SER HA H 1 4.16 0.02 . 1 . . . . . . . . 3322 1 184 . 1 1 27 27 SER HB3 H 1 3.79 0.02 . 1 . . . . . . . . 3322 1 185 . 1 1 27 27 SER HB2 H 1 4.23 0.02 . 1 . . . . . . . . 3322 1 186 . 1 1 27 27 SER N N 15 113.1 0.1 . 1 . . . . . . . . 3322 1 187 . 1 1 28 28 GLY H H 1 7.48 0.02 . 1 . . . . . . . . 3322 1 188 . 1 1 28 28 GLY HA2 H 1 3.39 0.02 . 1 . . . . . . . . 3322 1 189 . 1 1 28 28 GLY HA3 H 1 3.39 0.02 . 1 . . . . . . . . 3322 1 190 . 1 1 28 28 GLY N N 15 107.1 0.1 . 1 . . . . . . . . 3322 1 191 . 1 1 29 29 GLN H H 1 8.24 0.02 . 1 . . . . . . . . 3322 1 192 . 1 1 29 29 GLN HA H 1 4.92 0.02 . 1 . . . . . . . . 3322 1 193 . 1 1 29 29 GLN HB3 H 1 2.08 0.02 . 1 . . . . . . . . 3322 1 194 . 1 1 29 29 GLN HB2 H 1 2.26 0.02 . 1 . . . . . . . . 3322 1 195 . 1 1 29 29 GLN HG2 H 1 2.55 0.02 . 1 . . . . . . . . 3322 1 196 . 1 1 29 29 GLN HG3 H 1 2.55 0.02 . 1 . . . . . . . . 3322 1 197 . 1 1 29 29 GLN HE21 H 1 7.00 0.02 . 2 . . . . . . . . 3322 1 198 . 1 1 29 29 GLN HE22 H 1 7.74 0.02 . 2 . . . . . . . . 3322 1 199 . 1 1 29 29 GLN N N 15 117.1 0.1 . 1 . . . . . . . . 3322 1 200 . 1 1 29 29 GLN NE2 N 15 112.3 0.1 . 1 . . . . . . . . 3322 1 201 . 1 1 30 30 TRP H H 1 9.12 0.02 . 1 . . . . . . . . 3322 1 202 . 1 1 30 30 TRP HA H 1 5.41 0.02 . 1 . . . . . . . . 3322 1 203 . 1 1 30 30 TRP HB2 H 1 2.73 0.02 . 1 . . . . . . . . 3322 1 204 . 1 1 30 30 TRP HB3 H 1 3.40 0.02 . 1 . . . . . . . . 3322 1 205 . 1 1 30 30 TRP HD1 H 1 6.81 0.02 . 1 . . . . . . . . 3322 1 206 . 1 1 30 30 TRP HE1 H 1 10.09 0.02 . 1 . . . . . . . . 3322 1 207 . 1 1 30 30 TRP HE3 H 1 7.20 0.02 . 1 . . . . . . . . 3322 1 208 . 1 1 30 30 TRP HZ2 H 1 7.61 0.02 . 1 . . . . . . . . 3322 1 209 . 1 1 30 30 TRP HZ3 H 1 6.09 0.02 . 1 . . . . . . . . 3322 1 210 . 1 1 30 30 TRP HH2 H 1 6.74 0.02 . 1 . . . . . . . . 3322 1 211 . 1 1 30 30 TRP N N 15 121.2 0.1 . 1 . . . . . . . . 3322 1 212 . 1 1 30 30 TRP NE1 N 15 130.25 0.1 . 1 . . . . . . . . 3322 1 213 . 1 1 31 31 GLY H H 1 9.52 0.02 . 1 . . . . . . . . 3322 1 214 . 1 1 31 31 GLY HA2 H 1 3.69 0.02 . 2 . . . . . . . . 3322 1 215 . 1 1 31 31 GLY HA3 H 1 4.99 0.02 . 2 . . . . . . . . 3322 1 216 . 1 1 31 31 GLY N N 15 111.0 0.1 . 1 . . . . . . . . 3322 1 217 . 1 1 32 32 VAL H H 1 8.88 0.02 . 1 . . . . . . . . 3322 1 218 . 1 1 32 32 VAL HA H 1 4.70 0.02 . 1 . . . . . . . . 3322 1 219 . 1 1 32 32 VAL HB H 1 1.61 0.02 . 1 . . . . . . . . 3322 1 220 . 1 1 32 32 VAL HG21 H 1 0.19 0.02 . 1 . . . . . . . . 3322 1 221 . 1 1 32 32 VAL HG22 H 1 0.19 0.02 . 1 . . . . . . . . 3322 1 222 . 1 1 32 32 VAL HG23 H 1 0.19 0.02 . 1 . . . . . . . . 3322 1 223 . 1 1 32 32 VAL HG11 H 1 0.43 0.02 . 1 . . . . . . . . 3322 1 224 . 1 1 32 32 VAL HG12 H 1 0.43 0.02 . 1 . . . . . . . . 3322 1 225 . 1 1 32 32 VAL HG13 H 1 0.43 0.02 . 1 . . . . . . . . 3322 1 226 . 1 1 32 32 VAL N N 15 118.3 0.1 . 1 . . . . . . . . 3322 1 227 . 1 1 33 33 GLN H H 1 8.81 0.02 . 1 . . . . . . . . 3322 1 228 . 1 1 33 33 GLN HA H 1 4.64 0.02 . 1 . . . . . . . . 3322 1 229 . 1 1 33 33 GLN HB2 H 1 1.95 0.02 . 1 . . . . . . . . 3322 1 230 . 1 1 33 33 GLN HB3 H 1 1.95 0.02 . 1 . . . . . . . . 3322 1 231 . 1 1 33 33 GLN HG2 H 1 2.44 0.02 . 1 . . . . . . . . 3322 1 232 . 1 1 33 33 GLN HG3 H 1 2.44 0.02 . 1 . . . . . . . . 3322 1 233 . 1 1 33 33 GLN HE21 H 1 7.39 0.02 . 2 . . . . . . . . 3322 1 234 . 1 1 33 33 GLN HE22 H 1 7.64 0.02 . 2 . . . . . . . . 3322 1 235 . 1 1 33 33 GLN N N 15 124.3 0.1 . 1 . . . . . . . . 3322 1 236 . 1 1 33 33 GLN NE2 N 15 112.9 0.1 . 1 . . . . . . . . 3322 1 237 . 1 1 34 34 ASN H H 1 8.16 0.02 . 1 . . . . . . . . 3322 1 238 . 1 1 34 34 ASN HA H 1 4.38 0.02 . 1 . . . . . . . . 3322 1 239 . 1 1 34 34 ASN HB2 H 1 2.83 0.02 . 2 . . . . . . . . 3322 1 240 . 1 1 34 34 ASN HB3 H 1 3.07 0.02 . 2 . . . . . . . . 3322 1 241 . 1 1 34 34 ASN N N 15 119.6 0.1 . 1 . . . . . . . . 3322 1 242 . 1 1 35 35 GLY H H 1 8.57 0.02 . 1 . . . . . . . . 3322 1 243 . 1 1 35 35 GLY HA2 H 1 3.48 0.02 . 2 . . . . . . . . 3322 1 244 . 1 1 35 35 GLY HA3 H 1 4.04 0.02 . 2 . . . . . . . . 3322 1 245 . 1 1 35 35 GLY N N 15 102.9 0.1 . 1 . . . . . . . . 3322 1 246 . 1 1 36 36 GLN H H 1 7.68 0.02 . 1 . . . . . . . . 3322 1 247 . 1 1 36 36 GLN HA H 1 4.76 0.02 . 1 . . . . . . . . 3322 1 248 . 1 1 36 36 GLN HB3 H 1 2.01 0.02 . 1 . . . . . . . . 3322 1 249 . 1 1 36 36 GLN HB2 H 1 2.28 0.02 . 1 . . . . . . . . 3322 1 250 . 1 1 36 36 GLN HG2 H 1 2.47 0.02 . 2 . . . . . . . . 3322 1 251 . 1 1 36 36 GLN HG3 H 1 2.54 0.02 . 2 . . . . . . . . 3322 1 252 . 1 1 36 36 GLN HE21 H 1 6.98 0.02 . 2 . . . . . . . . 3322 1 253 . 1 1 36 36 GLN HE22 H 1 7.65 0.02 . 2 . . . . . . . . 3322 1 254 . 1 1 36 36 GLN N N 15 119.3 0.1 . 1 . . . . . . . . 3322 1 255 . 1 1 36 36 GLN NE2 N 15 112.6 0.1 . 1 . . . . . . . . 3322 1 256 . 1 1 37 37 TRP H H 1 8.51 0.02 . 1 . . . . . . . . 3322 1 257 . 1 1 37 37 TRP HA H 1 5.28 0.02 . 1 . . . . . . . . 3322 1 258 . 1 1 37 37 TRP HB2 H 1 2.91 0.02 . 1 . . . . . . . . 3322 1 259 . 1 1 37 37 TRP HB3 H 1 3.16 0.02 . 1 . . . . . . . . 3322 1 260 . 1 1 37 37 TRP HD1 H 1 7.18 0.02 . 1 . . . . . . . . 3322 1 261 . 1 1 37 37 TRP HE1 H 1 9.76 0.02 . 1 . . . . . . . . 3322 1 262 . 1 1 37 37 TRP HE3 H 1 7.80 0.02 . 1 . . . . . . . . 3322 1 263 . 1 1 37 37 TRP HZ2 H 1 7.18 0.02 . 1 . . . . . . . . 3322 1 264 . 1 1 37 37 TRP HZ3 H 1 6.76 0.02 . 1 . . . . . . . . 3322 1 265 . 1 1 37 37 TRP HH2 H 1 6.98 0.02 . 1 . . . . . . . . 3322 1 266 . 1 1 37 37 TRP N N 15 123.9 0.1 . 1 . . . . . . . . 3322 1 267 . 1 1 37 37 TRP NE1 N 15 128.0 0.1 . 1 . . . . . . . . 3322 1 268 . 1 1 38 38 CYS H H 1 9.67 0.02 . 1 . . . . . . . . 3322 1 269 . 1 1 38 38 CYS HA H 1 5.33 0.02 . 1 . . . . . . . . 3322 1 270 . 1 1 38 38 CYS HB2 H 1 2.62 0.02 . 1 . . . . . . . . 3322 1 271 . 1 1 38 38 CYS HB3 H 1 2.97 0.02 . 1 . . . . . . . . 3322 1 272 . 1 1 38 38 CYS N N 15 117.1 0.1 . 1 . . . . . . . . 3322 1 273 . 1 1 39 39 GLY H H 1 8.58 0.02 . 1 . . . . . . . . 3322 1 274 . 1 1 39 39 GLY HA2 H 1 1.70 0.02 . 2 . . . . . . . . 3322 1 275 . 1 1 39 39 GLY HA3 H 1 3.59 0.02 . 2 . . . . . . . . 3322 1 276 . 1 1 39 39 GLY N N 15 109.2 0.1 . 1 . . . . . . . . 3322 1 277 . 1 1 40 40 ILE H H 1 8.93 0.02 . 1 . . . . . . . . 3322 1 278 . 1 1 40 40 ILE HA H 1 3.45 0.02 . 1 . . . . . . . . 3322 1 279 . 1 1 40 40 ILE HB H 1 1.81 0.02 . 1 . . . . . . . . 3322 1 280 . 1 1 40 40 ILE HG12 H 1 0.59 0.02 . 2 . . . . . . . . 3322 1 281 . 1 1 40 40 ILE HG13 H 1 1.64 0.02 . 2 . . . . . . . . 3322 1 282 . 1 1 40 40 ILE HG21 H 1 0.51 0.02 . 1 . . . . . . . . 3322 1 283 . 1 1 40 40 ILE HG22 H 1 0.51 0.02 . 1 . . . . . . . . 3322 1 284 . 1 1 40 40 ILE HG23 H 1 0.51 0.02 . 1 . . . . . . . . 3322 1 285 . 1 1 40 40 ILE HD11 H 1 0.74 0.02 . 1 . . . . . . . . 3322 1 286 . 1 1 40 40 ILE HD12 H 1 0.74 0.02 . 1 . . . . . . . . 3322 1 287 . 1 1 40 40 ILE HD13 H 1 0.74 0.02 . 1 . . . . . . . . 3322 1 288 . 1 1 40 40 ILE N N 15 128.4 0.1 . 1 . . . . . . . . 3322 1 289 . 1 1 41 41 ASP H H 1 8.86 0.02 . 1 . . . . . . . . 3322 1 290 . 1 1 41 41 ASP HA H 1 5.29 0.02 . 1 . . . . . . . . 3322 1 291 . 1 1 41 41 ASP HB2 H 1 2.12 0.02 . 1 . . . . . . . . 3322 1 292 . 1 1 41 41 ASP HB3 H 1 3.08 0.02 . 1 . . . . . . . . 3322 1 293 . 1 1 41 41 ASP N N 15 132.0 0.1 . 1 . . . . . . . . 3322 1 294 . 1 1 42 42 TYR H H 1 9.14 0.02 . 1 . . . . . . . . 3322 1 295 . 1 1 42 42 TYR HA H 1 4.23 0.02 . 1 . . . . . . . . 3322 1 296 . 1 1 42 42 TYR HB2 H 1 2.96 0.02 . 1 . . . . . . . . 3322 1 297 . 1 1 42 42 TYR HB3 H 1 3.34 0.02 . 1 . . . . . . . . 3322 1 298 . 1 1 42 42 TYR HD1 H 1 7.26 0.02 . 1 . . . . . . . . 3322 1 299 . 1 1 42 42 TYR HD2 H 1 7.26 0.02 . 1 . . . . . . . . 3322 1 300 . 1 1 42 42 TYR HE1 H 1 6.78 0.02 . 1 . . . . . . . . 3322 1 301 . 1 1 42 42 TYR HE2 H 1 6.78 0.02 . 1 . . . . . . . . 3322 1 302 . 1 1 42 42 TYR N N 15 125.2 0.1 . 1 . . . . . . . . 3322 1 303 . 1 1 43 43 SER H H 1 9.26 0.02 . 1 . . . . . . . . 3322 1 304 . 1 1 43 43 SER HA H 1 4.66 0.02 . 1 . . . . . . . . 3322 1 305 . 1 1 43 43 SER HB2 H 1 4.06 0.02 . 2 . . . . . . . . 3322 1 306 . 1 1 43 43 SER HB3 H 1 4.15 0.02 . 2 . . . . . . . . 3322 1 307 . 1 1 43 43 SER N N 15 116.4 0.1 . 1 . . . . . . . . 3322 1 308 . 1 1 44 44 TYR H H 1 7.96 0.02 . 1 . . . . . . . . 3322 1 309 . 1 1 44 44 TYR HA H 1 4.68 0.02 . 1 . . . . . . . . 3322 1 310 . 1 1 44 44 TYR HB3 H 1 3.09 0.02 . 1 . . . . . . . . 3322 1 311 . 1 1 44 44 TYR HB2 H 1 3.34 0.02 . 1 . . . . . . . . 3322 1 312 . 1 1 44 44 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . 3322 1 313 . 1 1 44 44 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . 3322 1 314 . 1 1 44 44 TYR HE1 H 1 6.80 0.02 . 1 . . . . . . . . 3322 1 315 . 1 1 44 44 TYR HE2 H 1 6.80 0.02 . 1 . . . . . . . . 3322 1 316 . 1 1 44 44 TYR N N 15 125.4 0.1 . 1 . . . . . . . . 3322 1 317 . 1 1 45 45 GLY H H 1 8.04 0.02 . 1 . . . . . . . . 3322 1 318 . 1 1 45 45 GLY HA2 H 1 3.67 0.02 . 2 . . . . . . . . 3322 1 319 . 1 1 45 45 GLY HA3 H 1 3.90 0.02 . 2 . . . . . . . . 3322 1 320 . 1 1 45 45 GLY N N 15 112.9 0.1 . 1 . . . . . . . . 3322 1 321 . 1 1 46 46 GLN H H 1 8.00 0.02 . 1 . . . . . . . . 3322 1 322 . 1 1 46 46 GLN HA H 1 4.39 0.02 . 1 . . . . . . . . 3322 1 323 . 1 1 46 46 GLN HB2 H 1 2.03 0.02 . 2 . . . . . . . . 3322 1 324 . 1 1 46 46 GLN HB3 H 1 2.17 0.02 . 2 . . . . . . . . 3322 1 325 . 1 1 46 46 GLN HG2 H 1 2.33 0.02 . 2 . . . . . . . . 3322 1 326 . 1 1 46 46 GLN HG3 H 1 2.41 0.02 . 2 . . . . . . . . 3322 1 327 . 1 1 46 46 GLN HE21 H 1 6.94 0.02 . 2 . . . . . . . . 3322 1 328 . 1 1 46 46 GLN HE22 H 1 7.61 0.02 . 2 . . . . . . . . 3322 1 329 . 1 1 46 46 GLN N N 15 119.3 0.1 . 1 . . . . . . . . 3322 1 330 . 1 1 46 46 GLN NE2 N 15 112.4 0.1 . 1 . . . . . . . . 3322 1 331 . 1 1 47 47 ASN H H 1 8.64 0.02 . 1 . . . . . . . . 3322 1 332 . 1 1 47 47 ASN HA H 1 4.75 0.02 . 1 . . . . . . . . 3322 1 333 . 1 1 47 47 ASN HB2 H 1 2.80 0.02 . 2 . . . . . . . . 3322 1 334 . 1 1 47 47 ASN HB3 H 1 2.90 0.02 . 2 . . . . . . . . 3322 1 335 . 1 1 47 47 ASN N N 15 120.2 0.1 . 1 . . . . . . . . 3322 1 336 . 1 1 48 48 GLN H H 1 8.55 0.02 . 1 . . . . . . . . 3322 1 337 . 1 1 48 48 GLN HA H 1 4.40 0.02 . 1 . . . . . . . . 3322 1 338 . 1 1 48 48 GLN HB2 H 1 2.01 0.02 . 2 . . . . . . . . 3322 1 339 . 1 1 48 48 GLN HB3 H 1 2.17 0.02 . 2 . . . . . . . . 3322 1 340 . 1 1 48 48 GLN HG2 H 1 2.33 0.02 . 1 . . . . . . . . 3322 1 341 . 1 1 48 48 GLN HG3 H 1 2.33 0.02 . 1 . . . . . . . . 3322 1 342 . 1 1 48 48 GLN N N 15 121.6 0.1 . 1 . . . . . . . . 3322 1 343 . 1 1 49 49 GLY H H 1 8.55 0.02 . 1 . . . . . . . . 3322 1 344 . 1 1 49 49 GLY HA2 H 1 4.03 0.02 . 1 . . . . . . . . 3322 1 345 . 1 1 49 49 GLY HA3 H 1 4.03 0.02 . 1 . . . . . . . . 3322 1 346 . 1 1 49 49 GLY N N 15 110.1 0.1 . 1 . . . . . . . . 3322 1 347 . 1 1 50 50 ASN H H 1 8.39 0.02 . 1 . . . . . . . . 3322 1 348 . 1 1 50 50 ASN HA H 1 4.81 0.02 . 1 . . . . . . . . 3322 1 349 . 1 1 50 50 ASN HB2 H 1 2.79 0.02 . 2 . . . . . . . . 3322 1 350 . 1 1 50 50 ASN HB3 H 1 2.89 0.02 . 2 . . . . . . . . 3322 1 351 . 1 1 50 50 ASN N N 15 118.7 0.1 . 1 . . . . . . . . 3322 1 352 . 1 1 51 51 GLU H H 1 8.53 0.02 . 1 . . . . . . . . 3322 1 353 . 1 1 51 51 GLU HA H 1 4.38 0.02 . 1 . . . . . . . . 3322 1 354 . 1 1 51 51 GLU HB2 H 1 2.03 0.02 . 2 . . . . . . . . 3322 1 355 . 1 1 51 51 GLU HB3 H 1 2.19 0.02 . 2 . . . . . . . . 3322 1 356 . 1 1 51 51 GLU HG2 H 1 2.39 0.02 . 1 . . . . . . . . 3322 1 357 . 1 1 51 51 GLU HG3 H 1 2.39 0.02 . 1 . . . . . . . . 3322 1 358 . 1 1 51 51 GLU N N 15 120.8 0.1 . 1 . . . . . . . . 3322 1 359 . 1 1 52 52 SER H H 1 8.03 0.02 . 1 . . . . . . . . 3322 1 360 . 1 1 52 52 SER HA H 1 4.31 0.02 . 1 . . . . . . . . 3322 1 361 . 1 1 52 52 SER HB2 H 1 3.89 0.02 . 1 . . . . . . . . 3322 1 362 . 1 1 52 52 SER HB3 H 1 3.89 0.02 . 1 . . . . . . . . 3322 1 363 . 1 1 52 52 SER N N 15 122.3 0.1 . 1 . . . . . . . . 3322 1 stop_ save_