data_6262 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6262 _Entry.Title ; NMR structure of WW domains (WW3-4) from Suppressor of Deltex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-07-16 _Entry.Accession_date 2004-07-16 _Entry.Last_release_date 2004-09-20 _Entry.Original_release_date 2004-09-20 _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 O. Fedoroff . Y. . 6262 2 J. Avis . M. . 6262 3 A. Golovanov . P. . 6262 4 M. Baron . . . 6262 5 S. Townson . A. . 6262 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6262 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 385 6262 '15N chemical shifts' 82 6262 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 . . 2004-09-20 2004-07-16 original author . 6262 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6262 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15173166 _Citation.Full_citation . _Citation.Title ; The structure and dynamics of tandem WW domains in a negative regulator of notch signaling, suppressor of deltex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 279 _Citation.Journal_issue 33 _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 34991 _Citation.Page_last 35000 _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.Entry_ID _Citation_author.Citation_ID 1 O. Fedoroff . Y. . 6262 1 2 S. Townson . A. . 6262 1 3 A. Golovanov . P. . 6262 1 4 M. Baron . . . 6262 1 5 J. Avis . M. . 6262 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'WW domain' 6262 1 Notch 6262 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CG4244-PB _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CG4244-PB _Assembly.Entry_ID 6262 _Assembly.ID 1 _Assembly.Name CG4244-PB _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 'not present' _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 6262 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 CG4244-PB 1 $CG4244-PB . . . native . . . . . 6262 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1TK7 . . . . . . 6262 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CG4244-PB system 6262 1 CG4244-PB abbreviation 6262 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CG4244-PB _Entity.Sf_category entity _Entity.Sf_framecode CG4244-PB _Entity.Entry_ID 6262 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CG4244-PB _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 ; GSPEFHMDALGPLPDGWEKK IQSDNRVYFVNHKNRTTQWE DPRTQGQEVSLINEGPLPPG WEIRYTAAGERFFVDHNTRR TTFEDPRP ; _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1TK7 . "Nmr Structure Of Ww Domains (Ww3-4) From Suppressor Of Deltex" . . . . . 100.00 88 100.00 100.00 7.23e-58 . . . . 6262 1 2 no GB AAL39551 . "LD10565p [Drosophila melanogaster]" . . . . . 92.05 518 100.00 100.00 2.93e-49 . . . . 6262 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CG4244-PB common 6262 1 CG4244-PB abbreviation 6262 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 . 6262 1 2 . SER . 6262 1 3 . PRO . 6262 1 4 . GLU . 6262 1 5 . PHE . 6262 1 6 . HIS . 6262 1 7 . MET . 6262 1 8 . ASP . 6262 1 9 . ALA . 6262 1 10 . LEU . 6262 1 11 . GLY . 6262 1 12 . PRO . 6262 1 13 . LEU . 6262 1 14 . PRO . 6262 1 15 . ASP . 6262 1 16 . GLY . 6262 1 17 . TRP . 6262 1 18 . GLU . 6262 1 19 . LYS . 6262 1 20 . LYS . 6262 1 21 . ILE . 6262 1 22 . GLN . 6262 1 23 . SER . 6262 1 24 . ASP . 6262 1 25 . ASN . 6262 1 26 . ARG . 6262 1 27 . VAL . 6262 1 28 . TYR . 6262 1 29 . PHE . 6262 1 30 . VAL . 6262 1 31 . ASN . 6262 1 32 . HIS . 6262 1 33 . LYS . 6262 1 34 . ASN . 6262 1 35 . ARG . 6262 1 36 . THR . 6262 1 37 . THR . 6262 1 38 . GLN . 6262 1 39 . TRP . 6262 1 40 . GLU . 6262 1 41 . ASP . 6262 1 42 . PRO . 6262 1 43 . ARG . 6262 1 44 . THR . 6262 1 45 . GLN . 6262 1 46 . GLY . 6262 1 47 . GLN . 6262 1 48 . GLU . 6262 1 49 . VAL . 6262 1 50 . SER . 6262 1 51 . LEU . 6262 1 52 . ILE . 6262 1 53 . ASN . 6262 1 54 . GLU . 6262 1 55 . GLY . 6262 1 56 . PRO . 6262 1 57 . LEU . 6262 1 58 . PRO . 6262 1 59 . PRO . 6262 1 60 . GLY . 6262 1 61 . TRP . 6262 1 62 . GLU . 6262 1 63 . ILE . 6262 1 64 . ARG . 6262 1 65 . TYR . 6262 1 66 . THR . 6262 1 67 . ALA . 6262 1 68 . ALA . 6262 1 69 . GLY . 6262 1 70 . GLU . 6262 1 71 . ARG . 6262 1 72 . PHE . 6262 1 73 . PHE . 6262 1 74 . VAL . 6262 1 75 . ASP . 6262 1 76 . HIS . 6262 1 77 . ASN . 6262 1 78 . THR . 6262 1 79 . ARG . 6262 1 80 . ARG . 6262 1 81 . THR . 6262 1 82 . THR . 6262 1 83 . PHE . 6262 1 84 . GLU . 6262 1 85 . ASP . 6262 1 86 . PRO . 6262 1 87 . ARG . 6262 1 88 . PRO . 6262 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 6262 1 . SER 2 2 6262 1 . PRO 3 3 6262 1 . GLU 4 4 6262 1 . PHE 5 5 6262 1 . HIS 6 6 6262 1 . MET 7 7 6262 1 . ASP 8 8 6262 1 . ALA 9 9 6262 1 . LEU 10 10 6262 1 . GLY 11 11 6262 1 . PRO 12 12 6262 1 . LEU 13 13 6262 1 . PRO 14 14 6262 1 . ASP 15 15 6262 1 . GLY 16 16 6262 1 . TRP 17 17 6262 1 . GLU 18 18 6262 1 . LYS 19 19 6262 1 . LYS 20 20 6262 1 . ILE 21 21 6262 1 . GLN 22 22 6262 1 . SER 23 23 6262 1 . ASP 24 24 6262 1 . ASN 25 25 6262 1 . ARG 26 26 6262 1 . VAL 27 27 6262 1 . TYR 28 28 6262 1 . PHE 29 29 6262 1 . VAL 30 30 6262 1 . ASN 31 31 6262 1 . HIS 32 32 6262 1 . LYS 33 33 6262 1 . ASN 34 34 6262 1 . ARG 35 35 6262 1 . THR 36 36 6262 1 . THR 37 37 6262 1 . GLN 38 38 6262 1 . TRP 39 39 6262 1 . GLU 40 40 6262 1 . ASP 41 41 6262 1 . PRO 42 42 6262 1 . ARG 43 43 6262 1 . THR 44 44 6262 1 . GLN 45 45 6262 1 . GLY 46 46 6262 1 . GLN 47 47 6262 1 . GLU 48 48 6262 1 . VAL 49 49 6262 1 . SER 50 50 6262 1 . LEU 51 51 6262 1 . ILE 52 52 6262 1 . ASN 53 53 6262 1 . GLU 54 54 6262 1 . GLY 55 55 6262 1 . PRO 56 56 6262 1 . LEU 57 57 6262 1 . PRO 58 58 6262 1 . PRO 59 59 6262 1 . GLY 60 60 6262 1 . TRP 61 61 6262 1 . GLU 62 62 6262 1 . ILE 63 63 6262 1 . ARG 64 64 6262 1 . TYR 65 65 6262 1 . THR 66 66 6262 1 . ALA 67 67 6262 1 . ALA 68 68 6262 1 . GLY 69 69 6262 1 . GLU 70 70 6262 1 . ARG 71 71 6262 1 . PHE 72 72 6262 1 . PHE 73 73 6262 1 . VAL 74 74 6262 1 . ASP 75 75 6262 1 . HIS 76 76 6262 1 . ASN 77 77 6262 1 . THR 78 78 6262 1 . ARG 79 79 6262 1 . ARG 80 80 6262 1 . THR 81 81 6262 1 . THR 82 82 6262 1 . PHE 83 83 6262 1 . GLU 84 84 6262 1 . ASP 85 85 6262 1 . PRO 86 86 6262 1 . ARG 87 87 6262 1 . PRO 88 88 6262 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 6262 _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 $CG4244-PB . 7227 . . 'Drosophila melanogaster' 'friut fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 6262 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 6262 _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 $CG4244-PB . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . . . . PGEX . . . . . . 6262 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6262 _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 CG4244-PB [U-15N] . . 1 $CG4244-PB . . 0.5 . . mM . . . . 6262 1 2 Arg/Glu . . . . . . . 50 . . mM . . . . 6262 1 3 H2O . . . . . . . 90 . . % . . . . 6262 1 4 D2O . . . . . . . 10 . . % . . . . 6262 1 5 Na/KCl . . . . . . . 150 . . mM . . . . 6262 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6262 _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 7.1 . n/a 6262 1 temperature 288 . K 6262 1 'ionic strength' 150 . mM 6262 1 pressure 1 . atm 6262 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 6262 _Software.ID 1 _Software.Name ARIA _Software.Version 1.2 _Software.Details Nilges loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6262 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 6262 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 6262 _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 AMX . 600 . . . 6262 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 6262 _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 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6262 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6262 1 3 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6262 1 4 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6262 1 5 'HSQC in liquid crystal media' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6262 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 6262 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated 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 . _NMR_spec_expt.Software_label . _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 6262 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.Software_label . _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 6262 _NMR_spec_expt.ID 3 _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 . _NMR_spec_expt.Software_label . _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 6262 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.Software_label . _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 6262 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'HSQC in liquid crystal media' _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 . _NMR_spec_expt.Software_label . _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 6262 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct 1.0 . . . . . . . . . 6262 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6262 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6262 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6262 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_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 . 6262 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 3 3 PRO HA H 1 4.378 . . 1 . . . . . . . . 6262 1 2 . 1 1 4 4 GLU N N 15 120.880 . . 1 . . . . . . . . 6262 1 3 . 1 1 4 4 GLU H H 1 8.494 . . 1 . . . . . . . . 6262 1 4 . 1 1 4 4 GLU HA H 1 4.147 . . 1 . . . . . . . . 6262 1 5 . 1 1 4 4 GLU HB3 H 1 2.144 . . 2 . . . . . . . . 6262 1 6 . 1 1 4 4 GLU HB2 H 1 1.836 . . 2 . . . . . . . . 6262 1 7 . 1 1 4 4 GLU HG2 H 1 1.990 . . 2 . . . . . . . . 6262 1 8 . 1 1 5 5 PHE N N 15 120.980 . . 1 . . . . . . . . 6262 1 9 . 1 1 5 5 PHE H H 1 8.198 . . 1 . . . . . . . . 6262 1 10 . 1 1 5 5 PHE HA H 1 4.596 . . 1 . . . . . . . . 6262 1 11 . 1 1 5 5 PHE HB3 H 1 3.017 . . 2 . . . . . . . . 6262 1 12 . 1 1 6 6 HIS N N 15 121.656 . . 1 . . . . . . . . 6262 1 13 . 1 1 6 6 HIS H H 1 8.249 . . 1 . . . . . . . . 6262 1 14 . 1 1 6 6 HIS HA H 1 4.544 . . 1 . . . . . . . . 6262 1 15 . 1 1 6 6 HIS HB3 H 1 3.043 . . 2 . . . . . . . . 6262 1 16 . 1 1 7 7 MET N N 15 122.280 . . 1 . . . . . . . . 6262 1 17 . 1 1 7 7 MET H H 1 8.288 . . 1 . . . . . . . . 6262 1 18 . 1 1 7 7 MET HA H 1 4.367 . . 1 . . . . . . . . 6262 1 19 . 1 1 7 7 MET HB3 H 1 1.979 . . 2 . . . . . . . . 6262 1 20 . 1 1 7 7 MET HB2 H 1 2.497 . . 2 . . . . . . . . 6262 1 21 . 1 1 8 8 ASP N N 15 122.084 . . 1 . . . . . . . . 6262 1 22 . 1 1 8 8 ASP H H 1 8.419 . . 1 . . . . . . . . 6262 1 23 . 1 1 8 8 ASP HA H 1 4.581 . . 1 . . . . . . . . 6262 1 24 . 1 1 8 8 ASP HB3 H 1 2.712 . . 1 . . . . . . . . 6262 1 25 . 1 1 8 8 ASP HB2 H 1 2.712 . . 1 . . . . . . . . 6262 1 26 . 1 1 9 9 ALA N N 15 125.045 . . 1 . . . . . . . . 6262 1 27 . 1 1 9 9 ALA H H 1 8.452 . . 1 . . . . . . . . 6262 1 28 . 1 1 9 9 ALA HA H 1 4.242 . . 1 . . . . . . . . 6262 1 29 . 1 1 9 9 ALA HB1 H 1 1.387 . . 1 . . . . . . . . 6262 1 30 . 1 1 9 9 ALA HB2 H 1 1.387 . . 1 . . . . . . . . 6262 1 31 . 1 1 9 9 ALA HB3 H 1 1.387 . . 1 . . . . . . . . 6262 1 32 . 1 1 10 10 LEU N N 15 118.543 . . 1 . . . . . . . . 6262 1 33 . 1 1 10 10 LEU H H 1 8.211 . . 1 . . . . . . . . 6262 1 34 . 1 1 10 10 LEU HA H 1 4.278 . . 1 . . . . . . . . 6262 1 35 . 1 1 10 10 LEU HB3 H 1 1.630 . . 2 . . . . . . . . 6262 1 36 . 1 1 10 10 LEU HB2 H 1 1.624 . . 2 . . . . . . . . 6262 1 37 . 1 1 10 10 LEU HG H 1 0.765 . . 1 . . . . . . . . 6262 1 38 . 1 1 10 10 LEU HD11 H 1 1.409 . . 2 . . . . . . . . 6262 1 39 . 1 1 10 10 LEU HD12 H 1 1.409 . . 2 . . . . . . . . 6262 1 40 . 1 1 10 10 LEU HD13 H 1 1.409 . . 2 . . . . . . . . 6262 1 41 . 1 1 11 11 GLY N N 15 108.122 . . 1 . . . . . . . . 6262 1 42 . 1 1 11 11 GLY H H 1 7.967 . . 1 . . . . . . . . 6262 1 43 . 1 1 11 11 GLY HA3 H 1 4.186 . . 2 . . . . . . . . 6262 1 44 . 1 1 11 11 GLY HA2 H 1 3.910 . . 2 . . . . . . . . 6262 1 45 . 1 1 12 12 PRO HA H 1 3.353 . . 1 . . . . . . . . 6262 1 46 . 1 1 13 13 LEU N N 15 122.910 . . 1 . . . . . . . . 6262 1 47 . 1 1 13 13 LEU H H 1 8.761 . . 1 . . . . . . . . 6262 1 48 . 1 1 13 13 LEU HA H 1 4.121 . . 1 . . . . . . . . 6262 1 49 . 1 1 13 13 LEU HB3 H 1 1.776 . . 2 . . . . . . . . 6262 1 50 . 1 1 13 13 LEU HB2 H 1 1.469 . . 2 . . . . . . . . 6262 1 51 . 1 1 13 13 LEU HG H 1 2.265 . . 1 . . . . . . . . 6262 1 52 . 1 1 13 13 LEU HD11 H 1 1.079 . . 2 . . . . . . . . 6262 1 53 . 1 1 13 13 LEU HD12 H 1 1.079 . . 2 . . . . . . . . 6262 1 54 . 1 1 13 13 LEU HD13 H 1 1.079 . . 2 . . . . . . . . 6262 1 55 . 1 1 13 13 LEU HD21 H 1 0.827 . . 2 . . . . . . . . 6262 1 56 . 1 1 13 13 LEU HD22 H 1 0.827 . . 2 . . . . . . . . 6262 1 57 . 1 1 13 13 LEU HD23 H 1 0.827 . . 2 . . . . . . . . 6262 1 58 . 1 1 14 14 PRO HB3 H 1 1.990 . . 2 . . . . . . . . 6262 1 59 . 1 1 14 14 PRO HG3 H 1 1.797 . . 2 . . . . . . . . 6262 1 60 . 1 1 14 14 PRO HG2 H 1 1.449 . . 2 . . . . . . . . 6262 1 61 . 1 1 15 15 ASP N N 15 120.667 . . 1 . . . . . . . . 6262 1 62 . 1 1 15 15 ASP H H 1 8.547 . . 1 . . . . . . . . 6262 1 63 . 1 1 15 15 ASP HA H 1 4.486 . . 1 . . . . . . . . 6262 1 64 . 1 1 15 15 ASP HB3 H 1 2.727 . . 2 . . . . . . . . 6262 1 65 . 1 1 15 15 ASP HB2 H 1 2.622 . . 2 . . . . . . . . 6262 1 66 . 1 1 16 16 GLY N N 15 112.629 . . 1 . . . . . . . . 6262 1 67 . 1 1 16 16 GLY H H 1 8.903 . . 1 . . . . . . . . 6262 1 68 . 1 1 16 16 GLY HA3 H 1 4.234 . . 2 . . . . . . . . 6262 1 69 . 1 1 16 16 GLY HA2 H 1 3.847 . . 2 . . . . . . . . 6262 1 70 . 1 1 17 17 TRP N N 15 117.530 . . 1 . . . . . . . . 6262 1 71 . 1 1 17 17 TRP H H 1 7.847 . . 1 . . . . . . . . 6262 1 72 . 1 1 17 17 TRP HA H 1 6.053 . . 1 . . . . . . . . 6262 1 73 . 1 1 17 17 TRP HB3 H 1 3.355 . . 2 . . . . . . . . 6262 1 74 . 1 1 17 17 TRP HB2 H 1 3.071 . . 2 . . . . . . . . 6262 1 75 . 1 1 17 17 TRP HD1 H 1 7.077 . . 1 . . . . . . . . 6262 1 76 . 1 1 17 17 TRP NE1 N 15 130.330 . . 1 . . . . . . . . 6262 1 77 . 1 1 17 17 TRP HE1 H 1 10.409 . . 3 . . . . . . . . 6262 1 78 . 1 1 17 17 TRP HZ2 H 1 7.448 . . 3 . . . . . . . . 6262 1 79 . 1 1 18 18 GLU N N 15 120.998 . . 1 . . . . . . . . 6262 1 80 . 1 1 18 18 GLU H H 1 9.495 . . 1 . . . . . . . . 6262 1 81 . 1 1 18 18 GLU HA H 1 4.741 . . 1 . . . . . . . . 6262 1 82 . 1 1 18 18 GLU HB3 H 1 2.027 . . 2 . . . . . . . . 6262 1 83 . 1 1 19 19 LYS N N 15 127.417 . . 1 . . . . . . . . 6262 1 84 . 1 1 19 19 LYS H H 1 8.949 . . 1 . . . . . . . . 6262 1 85 . 1 1 19 19 LYS HA H 1 4.430 . . 1 . . . . . . . . 6262 1 86 . 1 1 19 19 LYS HB3 H 1 1.765 . . 2 . . . . . . . . 6262 1 87 . 1 1 19 19 LYS HG3 H 1 0.820 . . 2 . . . . . . . . 6262 1 88 . 1 1 19 19 LYS HG2 H 1 1.082 . . 2 . . . . . . . . 6262 1 89 . 1 1 20 20 LYS N N 15 127.450 . . 1 . . . . . . . . 6262 1 90 . 1 1 20 20 LYS H H 1 8.529 . . 1 . . . . . . . . 6262 1 91 . 1 1 20 20 LYS HA H 1 4.430 . . 1 . . . . . . . . 6262 1 92 . 1 1 20 20 LYS HB3 H 1 1.525 . . 2 . . . . . . . . 6262 1 93 . 1 1 20 20 LYS HB2 H 1 0.860 . . 2 . . . . . . . . 6262 1 94 . 1 1 20 20 LYS HG3 H 1 1.733 . . 1 . . . . . . . . 6262 1 95 . 1 1 20 20 LYS HG2 H 1 1.733 . . 1 . . . . . . . . 6262 1 96 . 1 1 21 21 ILE N N 15 116.605 . . 1 . . . . . . . . 6262 1 97 . 1 1 21 21 ILE H H 1 8.026 . . 1 . . . . . . . . 6262 1 98 . 1 1 21 21 ILE HA H 1 4.789 . . 1 . . . . . . . . 6262 1 99 . 1 1 21 21 ILE HB H 1 1.630 . . 1 . . . . . . . . 6262 1 100 . 1 1 21 21 ILE HG13 H 1 0.899 . . 1 . . . . . . . . 6262 1 101 . 1 1 21 21 ILE HD11 H 1 0.899 . . 1 . . . . . . . . 6262 1 102 . 1 1 21 21 ILE HD12 H 1 0.899 . . 1 . . . . . . . . 6262 1 103 . 1 1 21 21 ILE HD13 H 1 0.899 . . 1 . . . . . . . . 6262 1 104 . 1 1 21 21 ILE HG21 H 1 0.051 . . 1 . . . . . . . . 6262 1 105 . 1 1 21 21 ILE HG22 H 1 0.051 . . 1 . . . . . . . . 6262 1 106 . 1 1 21 21 ILE HG23 H 1 0.051 . . 1 . . . . . . . . 6262 1 107 . 1 1 22 22 GLN N N 15 125.496 . . 1 . . . . . . . . 6262 1 108 . 1 1 22 22 GLN H H 1 9.008 . . 1 . . . . . . . . 6262 1 109 . 1 1 22 22 GLN HA H 1 4.872 . . 1 . . . . . . . . 6262 1 110 . 1 1 22 22 GLN HB3 H 1 2.725 . . 2 . . . . . . . . 6262 1 111 . 1 1 22 22 GLN HB2 H 1 2.491 . . 2 . . . . . . . . 6262 1 112 . 1 1 22 22 GLN HG3 H 1 1.874 . . 2 . . . . . . . . 6262 1 113 . 1 1 22 22 GLN HG2 H 1 1.361 . . 2 . . . . . . . . 6262 1 114 . 1 1 23 23 SER N N 15 109.393 . . 1 . . . . . . . . 6262 1 115 . 1 1 23 23 SER H H 1 8.044 . . 1 . . . . . . . . 6262 1 116 . 1 1 23 23 SER HA H 1 4.031 . . 1 . . . . . . . . 6262 1 117 . 1 1 24 24 ASP N N 15 119.400 . . 1 . . . . . . . . 6262 1 118 . 1 1 24 24 ASP H H 1 7.897 . . 1 . . . . . . . . 6262 1 119 . 1 1 24 24 ASP HA H 1 4.589 . . 1 . . . . . . . . 6262 1 120 . 1 1 24 24 ASP HB3 H 1 2.990 . . 2 . . . . . . . . 6262 1 121 . 1 1 24 24 ASP HB2 H 1 2.556 . . 2 . . . . . . . . 6262 1 122 . 1 1 25 25 ASN N N 15 112.118 . . 1 . . . . . . . . 6262 1 123 . 1 1 25 25 ASN H H 1 8.321 . . 1 . . . . . . . . 6262 1 124 . 1 1 25 25 ASN HA H 1 4.310 . . 1 . . . . . . . . 6262 1 125 . 1 1 25 25 ASN HB3 H 1 3.130 . . 2 . . . . . . . . 6262 1 126 . 1 1 25 25 ASN HB2 H 1 3.052 . . 2 . . . . . . . . 6262 1 127 . 1 1 26 26 ARG N N 15 120.002 . . 1 . . . . . . . . 6262 1 128 . 1 1 26 26 ARG H H 1 7.851 . . 1 . . . . . . . . 6262 1 129 . 1 1 26 26 ARG HA H 1 4.455 . . 1 . . . . . . . . 6262 1 130 . 1 1 26 26 ARG HB3 H 1 1.904 . . 2 . . . . . . . . 6262 1 131 . 1 1 26 26 ARG HB2 H 1 1.613 . . 2 . . . . . . . . 6262 1 132 . 1 1 26 26 ARG HD2 H 1 4.291 . . 2 . . . . . . . . 6262 1 133 . 1 1 27 27 VAL N N 15 124.842 . . 1 . . . . . . . . 6262 1 134 . 1 1 27 27 VAL H H 1 8.433 . . 1 . . . . . . . . 6262 1 135 . 1 1 27 27 VAL HA H 1 4.820 . . 1 . . . . . . . . 6262 1 136 . 1 1 27 27 VAL HB H 1 1.945 . . 1 . . . . . . . . 6262 1 137 . 1 1 27 27 VAL HG21 H 1 1.002 . . 2 . . . . . . . . 6262 1 138 . 1 1 27 27 VAL HG22 H 1 1.002 . . 2 . . . . . . . . 6262 1 139 . 1 1 27 27 VAL HG23 H 1 1.002 . . 2 . . . . . . . . 6262 1 140 . 1 1 27 27 VAL HG11 H 1 0.736 . . 1 . . . . . . . . 6262 1 141 . 1 1 27 27 VAL HG12 H 1 0.736 . . 1 . . . . . . . . 6262 1 142 . 1 1 27 27 VAL HG13 H 1 0.736 . . 1 . . . . . . . . 6262 1 143 . 1 1 28 28 TYR N N 15 120.429 . . 1 . . . . . . . . 6262 1 144 . 1 1 28 28 TYR H H 1 8.720 . . 1 . . . . . . . . 6262 1 145 . 1 1 28 28 TYR HA H 1 5.074 . . 1 . . . . . . . . 6262 1 146 . 1 1 29 29 PHE N N 15 115.728 . . 1 . . . . . . . . 6262 1 147 . 1 1 29 29 PHE H H 1 9.088 . . 1 . . . . . . . . 6262 1 148 . 1 1 29 29 PHE HA H 1 5.264 . . 1 . . . . . . . . 6262 1 149 . 1 1 29 29 PHE HB3 H 1 3.057 . . 2 . . . . . . . . 6262 1 150 . 1 1 29 29 PHE HB2 H 1 2.470 . . 2 . . . . . . . . 6262 1 151 . 1 1 29 29 PHE HD1 H 1 6.715 . . 1 . . . . . . . . 6262 1 152 . 1 1 29 29 PHE HE1 H 1 7.036 . . 1 . . . . . . . . 6262 1 153 . 1 1 29 29 PHE HZ H 1 7.263 . . 1 . . . . . . . . 6262 1 154 . 1 1 29 29 PHE HE2 H 1 7.036 . . 1 . . . . . . . . 6262 1 155 . 1 1 29 29 PHE HD2 H 1 6.715 . . 1 . . . . . . . . 6262 1 156 . 1 1 30 30 VAL N N 15 121.990 . . 1 . . . . . . . . 6262 1 157 . 1 1 30 30 VAL H H 1 9.422 . . 1 . . . . . . . . 6262 1 158 . 1 1 30 30 VAL HA H 1 4.401 . . 1 . . . . . . . . 6262 1 159 . 1 1 30 30 VAL HB H 1 1.777 . . 1 . . . . . . . . 6262 1 160 . 1 1 31 31 ASN N N 15 124.000 . . 1 . . . . . . . . 6262 1 161 . 1 1 31 31 ASN H H 1 8.548 . . 1 . . . . . . . . 6262 1 162 . 1 1 31 31 ASN HA H 1 3.874 . . 1 . . . . . . . . 6262 1 163 . 1 1 31 31 ASN HB3 H 1 2.535 . . 2 . . . . . . . . 6262 1 164 . 1 1 32 32 HIS N N 15 121.741 . . 1 . . . . . . . . 6262 1 165 . 1 1 32 32 HIS H H 1 8.886 . . 1 . . . . . . . . 6262 1 166 . 1 1 32 32 HIS HA H 1 4.392 . . 1 . . . . . . . . 6262 1 167 . 1 1 32 32 HIS HB3 H 1 3.116 . . 2 . . . . . . . . 6262 1 168 . 1 1 32 32 HIS HB2 H 1 3.115 . . 2 . . . . . . . . 6262 1 169 . 1 1 32 32 HIS HD2 H 1 6.035 . . 3 . . . . . . . . 6262 1 170 . 1 1 32 32 HIS HD1 H 1 6.841 . . 3 . . . . . . . . 6262 1 171 . 1 1 33 33 LYS N N 15 118.353 . . 1 . . . . . . . . 6262 1 172 . 1 1 33 33 LYS H H 1 8.138 . . 1 . . . . . . . . 6262 1 173 . 1 1 33 33 LYS HA H 1 4.101 . . 1 . . . . . . . . 6262 1 174 . 1 1 34 34 ASN N N 15 113.072 . . 1 . . . . . . . . 6262 1 175 . 1 1 34 34 ASN H H 1 6.632 . . 1 . . . . . . . . 6262 1 176 . 1 1 34 34 ASN HA H 1 2.611 . . 1 . . . . . . . . 6262 1 177 . 1 1 35 35 ARG N N 15 115.606 . . 1 . . . . . . . . 6262 1 178 . 1 1 35 35 ARG H H 1 7.345 . . 1 . . . . . . . . 6262 1 179 . 1 1 35 35 ARG HA H 1 4.569 . . 1 . . . . . . . . 6262 1 180 . 1 1 35 35 ARG HB3 H 1 2.611 . . 2 . . . . . . . . 6262 1 181 . 1 1 36 36 THR N N 15 108.066 . . 1 . . . . . . . . 6262 1 182 . 1 1 36 36 THR H H 1 7.562 . . 1 . . . . . . . . 6262 1 183 . 1 1 36 36 THR HA H 1 4.886 . . 1 . . . . . . . . 6262 1 184 . 1 1 36 36 THR HB H 1 2.548 . . 1 . . . . . . . . 6262 1 185 . 1 1 36 36 THR HG21 H 1 0.944 . . 1 . . . . . . . . 6262 1 186 . 1 1 36 36 THR HG22 H 1 0.944 . . 1 . . . . . . . . 6262 1 187 . 1 1 36 36 THR HG23 H 1 0.944 . . 1 . . . . . . . . 6262 1 188 . 1 1 37 37 THR N N 15 108.952 . . 1 . . . . . . . . 6262 1 189 . 1 1 37 37 THR H H 1 8.078 . . 1 . . . . . . . . 6262 1 190 . 1 1 37 37 THR HA H 1 5.567 . . 1 . . . . . . . . 6262 1 191 . 1 1 37 37 THR HB H 1 4.215 . . 1 . . . . . . . . 6262 1 192 . 1 1 38 38 GLN N N 15 111.973 . . 1 . . . . . . . . 6262 1 193 . 1 1 38 38 GLN H H 1 9.175 . . 1 . . . . . . . . 6262 1 194 . 1 1 38 38 GLN HA H 1 4.809 . . 1 . . . . . . . . 6262 1 195 . 1 1 39 39 TRP N N 15 121.009 . . 1 . . . . . . . . 6262 1 196 . 1 1 39 39 TRP H H 1 9.042 . . 1 . . . . . . . . 6262 1 197 . 1 1 39 39 TRP HA H 1 5.175 . . 1 . . . . . . . . 6262 1 198 . 1 1 39 39 TRP HB3 H 1 3.115 . . 2 . . . . . . . . 6262 1 199 . 1 1 39 39 TRP HB2 H 1 3.560 . . 2 . . . . . . . . 6262 1 200 . 1 1 39 39 TRP HD1 H 1 7.439 . . 1 . . . . . . . . 6262 1 201 . 1 1 39 39 TRP HE3 H 1 8.343 . . 3 . . . . . . . . 6262 1 202 . 1 1 40 40 GLU N N 15 116.461 . . 1 . . . . . . . . 6262 1 203 . 1 1 40 40 GLU H H 1 8.499 . . 1 . . . . . . . . 6262 1 204 . 1 1 40 40 GLU HA H 1 4.127 . . 1 . . . . . . . . 6262 1 205 . 1 1 40 40 GLU HB3 H 1 1.992 . . 2 . . . . . . . . 6262 1 206 . 1 1 41 41 ASP N N 15 124.741 . . 1 . . . . . . . . 6262 1 207 . 1 1 41 41 ASP H H 1 8.343 . . 1 . . . . . . . . 6262 1 208 . 1 1 41 41 ASP HA H 1 4.379 . . 1 . . . . . . . . 6262 1 209 . 1 1 41 41 ASP HB3 H 1 2.674 . . 2 . . . . . . . . 6262 1 210 . 1 1 42 42 PRO HA H 1 4.246 . . 1 . . . . . . . . 6262 1 211 . 1 1 42 42 PRO HD3 H 1 2.421 . . 2 . . . . . . . . 6262 1 212 . 1 1 42 42 PRO HD2 H 1 2.005 . . 2 . . . . . . . . 6262 1 213 . 1 1 42 42 PRO HB2 H 1 1.423 . . 2 . . . . . . . . 6262 1 214 . 1 1 42 42 PRO HG3 H 1 0.828 . . 2 . . . . . . . . 6262 1 215 . 1 1 42 42 PRO HG2 H 1 0.548 . . 2 . . . . . . . . 6262 1 216 . 1 1 43 43 ARG N N 15 118.842 . . 1 . . . . . . . . 6262 1 217 . 1 1 43 43 ARG H H 1 8.594 . . 1 . . . . . . . . 6262 1 218 . 1 1 43 43 ARG HA H 1 3.940 . . 1 . . . . . . . . 6262 1 219 . 1 1 43 43 ARG HB3 H 1 1.790 . . 2 . . . . . . . . 6262 1 220 . 1 1 43 43 ARG HB2 H 1 1.626 . . 2 . . . . . . . . 6262 1 221 . 1 1 43 43 ARG HG3 H 1 1.148 . . 2 . . . . . . . . 6262 1 222 . 1 1 43 43 ARG HG2 H 1 1.108 . . 2 . . . . . . . . 6262 1 223 . 1 1 43 43 ARG NE N 15 109.900 . . 1 . . . . . . . . 6262 1 224 . 1 1 43 43 ARG HE H 1 8.758 . . 1 . . . . . . . . 6262 1 225 . 1 1 44 44 THR N N 15 108.463 . . 1 . . . . . . . . 6262 1 226 . 1 1 44 44 THR H H 1 7.325 . . 1 . . . . . . . . 6262 1 227 . 1 1 44 44 THR HA H 1 4.278 . . 1 . . . . . . . . 6262 1 228 . 1 1 45 45 GLN N N 15 121.619 . . 1 . . . . . . . . 6262 1 229 . 1 1 45 45 GLN H H 1 7.528 . . 1 . . . . . . . . 6262 1 230 . 1 1 45 45 GLN HA H 1 4.278 . . 1 . . . . . . . . 6262 1 231 . 1 1 45 45 GLN HB3 H 1 1.916 . . 2 . . . . . . . . 6262 1 232 . 1 1 45 45 GLN HB2 H 1 2.005 . . 2 . . . . . . . . 6262 1 233 . 1 1 45 45 GLN HG2 H 1 2.232 . . 2 . . . . . . . . 6262 1 234 . 1 1 46 46 GLY N N 15 110.234 . . 1 . . . . . . . . 6262 1 235 . 1 1 46 46 GLY H H 1 8.465 . . 1 . . . . . . . . 6262 1 236 . 1 1 46 46 GLY HA3 H 1 3.933 . . 2 . . . . . . . . 6262 1 237 . 1 1 46 46 GLY HA2 H 1 3.912 . . 2 . . . . . . . . 6262 1 238 . 1 1 47 47 GLN N N 15 119.574 . . 1 . . . . . . . . 6262 1 239 . 1 1 47 47 GLN H H 1 8.207 . . 1 . . . . . . . . 6262 1 240 . 1 1 47 47 GLN HA H 1 4.304 . . 1 . . . . . . . . 6262 1 241 . 1 1 47 47 GLN HB3 H 1 2.283 . . 2 . . . . . . . . 6262 1 242 . 1 1 47 47 GLN HB2 H 1 2.055 . . 2 . . . . . . . . 6262 1 243 . 1 1 47 47 GLN HG2 H 1 1.929 . . 2 . . . . . . . . 6262 1 244 . 1 1 48 48 GLU N N 15 122.413 . . 1 . . . . . . . . 6262 1 245 . 1 1 48 48 GLU H H 1 8.607 . . 1 . . . . . . . . 6262 1 246 . 1 1 48 48 GLU HA H 1 4.278 . . 1 . . . . . . . . 6262 1 247 . 1 1 48 48 GLU HB3 H 1 1.992 . . 2 . . . . . . . . 6262 1 248 . 1 1 48 48 GLU HB2 H 1 2.258 . . 2 . . . . . . . . 6262 1 249 . 1 1 49 49 VAL N N 15 121.619 . . 1 . . . . . . . . 6262 1 250 . 1 1 49 49 VAL H H 1 8.227 . . 1 . . . . . . . . 6262 1 251 . 1 1 49 49 VAL HA H 1 4.089 . . 1 . . . . . . . . 6262 1 252 . 1 1 49 49 VAL HB H 1 2.093 . . 1 . . . . . . . . 6262 1 253 . 1 1 49 49 VAL HG21 H 1 0.918 . . 1 . . . . . . . . 6262 1 254 . 1 1 49 49 VAL HG22 H 1 0.918 . . 1 . . . . . . . . 6262 1 255 . 1 1 49 49 VAL HG23 H 1 0.918 . . 1 . . . . . . . . 6262 1 256 . 1 1 49 49 VAL HG11 H 1 0.918 . . 1 . . . . . . . . 6262 1 257 . 1 1 49 49 VAL HG12 H 1 0.918 . . 1 . . . . . . . . 6262 1 258 . 1 1 49 49 VAL HG13 H 1 0.918 . . 1 . . . . . . . . 6262 1 259 . 1 1 50 50 SER N N 15 119.574 . . 1 . . . . . . . . 6262 1 260 . 1 1 50 50 SER H H 1 8.431 . . 1 . . . . . . . . 6262 1 261 . 1 1 50 50 SER HA H 1 4.451 . . 1 . . . . . . . . 6262 1 262 . 1 1 50 50 SER HB3 H 1 3.848 . . 2 . . . . . . . . 6262 1 263 . 1 1 50 50 SER HG H 1 3.848 . . 1 . . . . . . . . 6262 1 264 . 1 1 51 51 LEU N N 15 124.842 . . 1 . . . . . . . . 6262 1 265 . 1 1 51 51 LEU H H 1 8.379 . . 1 . . . . . . . . 6262 1 266 . 1 1 51 51 LEU HA H 1 4.369 . . 1 . . . . . . . . 6262 1 267 . 1 1 51 51 LEU HG H 1 1.621 . . 1 . . . . . . . . 6262 1 268 . 1 1 52 52 ILE N N 15 121.006 . . 1 . . . . . . . . 6262 1 269 . 1 1 52 52 ILE H H 1 8.042 . . 1 . . . . . . . . 6262 1 270 . 1 1 52 52 ILE HA H 1 4.130 . . 1 . . . . . . . . 6262 1 271 . 1 1 52 52 ILE HB H 1 1.849 . . 1 . . . . . . . . 6262 1 272 . 1 1 52 52 ILE HG13 H 1 0.909 . . 1 . . . . . . . . 6262 1 273 . 1 1 52 52 ILE HG12 H 1 1.178 . . 1 . . . . . . . . 6262 1 274 . 1 1 53 53 ASN N N 15 122.919 . . 1 . . . . . . . . 6262 1 275 . 1 1 53 53 ASN H H 1 8.533 . . 1 . . . . . . . . 6262 1 276 . 1 1 53 53 ASN HA H 1 4.682 . . 1 . . . . . . . . 6262 1 277 . 1 1 53 53 ASN HB3 H 1 2.713 . . 2 . . . . . . . . 6262 1 278 . 1 1 53 53 ASN HB2 H 1 2.803 . . 2 . . . . . . . . 6262 1 279 . 1 1 54 54 GLU N N 15 121.770 . . 1 . . . . . . . . 6262 1 280 . 1 1 54 54 GLU H H 1 8.393 . . 1 . . . . . . . . 6262 1 281 . 1 1 54 54 GLU HA H 1 4.368 . . 1 . . . . . . . . 6262 1 282 . 1 1 54 54 GLU HB3 H 1 1.923 . . 2 . . . . . . . . 6262 1 283 . 1 1 54 54 GLU HB2 H 1 2.087 . . 2 . . . . . . . . 6262 1 284 . 1 1 54 54 GLU HG3 H 1 2.236 . . 2 . . . . . . . . 6262 1 285 . 1 1 54 54 GLU HG2 H 1 2.743 . . 2 . . . . . . . . 6262 1 286 . 1 1 55 55 GLY N N 15 109.523 . . 1 . . . . . . . . 6262 1 287 . 1 1 55 55 GLY H H 1 8.486 . . 1 . . . . . . . . 6262 1 288 . 1 1 55 55 GLY HA3 H 1 4.204 . . 2 . . . . . . . . 6262 1 289 . 1 1 55 55 GLY HA2 H 1 3.921 . . 2 . . . . . . . . 6262 1 290 . 1 1 56 56 PRO HA H 1 3.604 . . 1 . . . . . . . . 6262 1 291 . 1 1 57 57 LEU N N 15 122.910 . . 1 . . . . . . . . 6262 1 292 . 1 1 57 57 LEU H H 1 8.695 . . 1 . . . . . . . . 6262 1 293 . 1 1 57 57 LEU HA H 1 4.176 . . 1 . . . . . . . . 6262 1 294 . 1 1 57 57 LEU HB3 H 1 1.776 . . 2 . . . . . . . . 6262 1 295 . 1 1 57 57 LEU HB2 H 1 1.469 . . 2 . . . . . . . . 6262 1 296 . 1 1 57 57 LEU HG H 1 2.237 . . 1 . . . . . . . . 6262 1 297 . 1 1 57 57 LEU HD11 H 1 1.051 . . 2 . . . . . . . . 6262 1 298 . 1 1 57 57 LEU HD12 H 1 1.051 . . 2 . . . . . . . . 6262 1 299 . 1 1 57 57 LEU HD13 H 1 1.051 . . 2 . . . . . . . . 6262 1 300 . 1 1 57 57 LEU HD21 H 1 0.800 . . 2 . . . . . . . . 6262 1 301 . 1 1 57 57 LEU HD22 H 1 0.800 . . 2 . . . . . . . . 6262 1 302 . 1 1 57 57 LEU HD23 H 1 0.800 . . 2 . . . . . . . . 6262 1 303 . 1 1 59 59 PRO HA H 1 4.473 . . 1 . . . . . . . . 6262 1 304 . 1 1 60 60 GLY N N 15 112.769 . . 1 . . . . . . . . 6262 1 305 . 1 1 60 60 GLY H H 1 9.123 . . 1 . . . . . . . . 6262 1 306 . 1 1 60 60 GLY HA3 H 1 4.493 . . 2 . . . . . . . . 6262 1 307 . 1 1 60 60 GLY HA2 H 1 4.278 . . 2 . . . . . . . . 6262 1 308 . 1 1 61 61 TRP N N 15 117.565 . . 1 . . . . . . . . 6262 1 309 . 1 1 61 61 TRP H H 1 7.654 . . 1 . . . . . . . . 6262 1 310 . 1 1 61 61 TRP HA H 1 6.103 . . 1 . . . . . . . . 6262 1 311 . 1 1 61 61 TRP HB3 H 1 3.143 . . 2 . . . . . . . . 6262 1 312 . 1 1 61 61 TRP HB2 H 1 3.254 . . 2 . . . . . . . . 6262 1 313 . 1 1 61 61 TRP HD1 H 1 7.062 . . 1 . . . . . . . . 6262 1 314 . 1 1 61 61 TRP NE1 N 15 130.330 . . 1 . . . . . . . . 6262 1 315 . 1 1 61 61 TRP HE1 H 1 10.477 . . 3 . . . . . . . . 6262 1 316 . 1 1 61 61 TRP HZ2 H 1 7.315 . . 3 . . . . . . . . 6262 1 317 . 1 1 62 62 GLU N N 15 119.756 . . 1 . . . . . . . . 6262 1 318 . 1 1 62 62 GLU H H 1 9.379 . . 1 . . . . . . . . 6262 1 319 . 1 1 62 62 GLU HA H 1 4.799 . . 1 . . . . . . . . 6262 1 320 . 1 1 62 62 GLU HB3 H 1 2.238 . . 2 . . . . . . . . 6262 1 321 . 1 1 62 62 GLU HB2 H 1 2.023 . . 2 . . . . . . . . 6262 1 322 . 1 1 63 63 ILE N N 15 123.722 . . 1 . . . . . . . . 6262 1 323 . 1 1 63 63 ILE H H 1 8.655 . . 1 . . . . . . . . 6262 1 324 . 1 1 63 63 ILE HA H 1 4.262 . . 1 . . . . . . . . 6262 1 325 . 1 1 63 63 ILE HB H 1 1.465 . . 1 . . . . . . . . 6262 1 326 . 1 1 63 63 ILE HG13 H 1 0.457 . . 1 . . . . . . . . 6262 1 327 . 1 1 63 63 ILE HG12 H 1 0.630 . . 1 . . . . . . . . 6262 1 328 . 1 1 64 64 ARG N N 15 127.393 . . 1 . . . . . . . . 6262 1 329 . 1 1 64 64 ARG H H 1 8.022 . . 1 . . . . . . . . 6262 1 330 . 1 1 64 64 ARG HA H 1 4.232 . . 1 . . . . . . . . 6262 1 331 . 1 1 64 64 ARG HG3 H 1 -0.090 . . 2 . . . . . . . . 6262 1 332 . 1 1 65 65 TYR N N 15 114.309 . . 1 . . . . . . . . 6262 1 333 . 1 1 65 65 TYR H H 1 8.050 . . 1 . . . . . . . . 6262 1 334 . 1 1 65 65 TYR HA H 1 5.444 . . 1 . . . . . . . . 6262 1 335 . 1 1 65 65 TYR HB3 H 1 2.645 . . 2 . . . . . . . . 6262 1 336 . 1 1 65 65 TYR HB2 H 1 2.642 . . 2 . . . . . . . . 6262 1 337 . 1 1 65 65 TYR HD1 H 1 6.800 . . 1 . . . . . . . . 6262 1 338 . 1 1 65 65 TYR HE1 H 1 7.133 . . 1 . . . . . . . . 6262 1 339 . 1 1 65 65 TYR HE2 H 1 7.133 . . 1 . . . . . . . . 6262 1 340 . 1 1 65 65 TYR HD2 H 1 6.800 . . 1 . . . . . . . . 6262 1 341 . 1 1 66 66 THR N N 15 113.835 . . 1 . . . . . . . . 6262 1 342 . 1 1 66 66 THR H H 1 9.601 . . 1 . . . . . . . . 6262 1 343 . 1 1 66 66 THR HA H 1 4.600 . . 1 . . . . . . . . 6262 1 344 . 1 1 67 67 ALA N N 15 125.045 . . 1 . . . . . . . . 6262 1 345 . 1 1 67 67 ALA H H 1 8.452 . . 1 . . . . . . . . 6262 1 346 . 1 1 67 67 ALA HA H 1 4.242 . . 1 . . . . . . . . 6262 1 347 . 1 1 67 67 ALA HB1 H 1 1.387 . . 1 . . . . . . . . 6262 1 348 . 1 1 67 67 ALA HB2 H 1 1.387 . . 1 . . . . . . . . 6262 1 349 . 1 1 67 67 ALA HB3 H 1 1.387 . . 1 . . . . . . . . 6262 1 350 . 1 1 68 68 ALA N N 15 117.328 . . 1 . . . . . . . . 6262 1 351 . 1 1 68 68 ALA H H 1 7.652 . . 1 . . . . . . . . 6262 1 352 . 1 1 68 68 ALA HA H 1 4.426 . . 1 . . . . . . . . 6262 1 353 . 1 1 68 68 ALA HB1 H 1 1.457 . . 1 . . . . . . . . 6262 1 354 . 1 1 68 68 ALA HB2 H 1 1.457 . . 1 . . . . . . . . 6262 1 355 . 1 1 68 68 ALA HB3 H 1 1.457 . . 1 . . . . . . . . 6262 1 356 . 1 1 69 69 GLY N N 15 107.896 . . 1 . . . . . . . . 6262 1 357 . 1 1 69 69 GLY H H 1 8.264 . . 1 . . . . . . . . 6262 1 358 . 1 1 69 69 GLY HA3 H 1 4.286 . . 2 . . . . . . . . 6262 1 359 . 1 1 69 69 GLY HA2 H 1 3.680 . . 2 . . . . . . . . 6262 1 360 . 1 1 70 70 GLU N N 15 120.276 . . 1 . . . . . . . . 6262 1 361 . 1 1 70 70 GLU H H 1 7.775 . . 1 . . . . . . . . 6262 1 362 . 1 1 70 70 GLU HA H 1 4.534 . . 1 . . . . . . . . 6262 1 363 . 1 1 70 70 GLU HB3 H 1 2.203 . . 2 . . . . . . . . 6262 1 364 . 1 1 70 70 GLU HB2 H 1 1.457 . . 2 . . . . . . . . 6262 1 365 . 1 1 71 71 ARG N N 15 127.108 . . 1 . . . . . . . . 6262 1 366 . 1 1 71 71 ARG H H 1 8.885 . . 1 . . . . . . . . 6262 1 367 . 1 1 71 71 ARG HA H 1 4.115 . . 1 . . . . . . . . 6262 1 368 . 1 1 71 71 ARG HB3 H 1 2.965 . . 2 . . . . . . . . 6262 1 369 . 1 1 71 71 ARG HB2 H 1 1.566 . . 2 . . . . . . . . 6262 1 370 . 1 1 71 71 ARG HG3 H 1 0.820 . . 2 . . . . . . . . 6262 1 371 . 1 1 71 71 ARG HG2 H 1 1.022 . . 2 . . . . . . . . 6262 1 372 . 1 1 71 71 ARG HE H 1 6.775 . . 1 . . . . . . . . 6262 1 373 . 1 1 71 71 ARG HH21 H 1 6.658 . . 1 . . . . . . . . 6262 1 374 . 1 1 72 72 PHE N N 15 122.266 . . 1 . . . . . . . . 6262 1 375 . 1 1 72 72 PHE H H 1 8.968 . . 1 . . . . . . . . 6262 1 376 . 1 1 72 72 PHE HA H 1 4.752 . . 1 . . . . . . . . 6262 1 377 . 1 1 72 72 PHE HB3 H 1 2.937 . . 2 . . . . . . . . 6262 1 378 . 1 1 72 72 PHE HB2 H 1 4.125 . . 2 . . . . . . . . 6262 1 379 . 1 1 72 72 PHE HD1 H 1 6.929 . . 1 . . . . . . . . 6262 1 380 . 1 1 72 72 PHE HE1 H 1 6.796 . . 1 . . . . . . . . 6262 1 381 . 1 1 72 72 PHE HZ H 1 7.129 . . 1 . . . . . . . . 6262 1 382 . 1 1 72 72 PHE HE2 H 1 6.796 . . 1 . . . . . . . . 6262 1 383 . 1 1 72 72 PHE HD2 H 1 6.929 . . 1 . . . . . . . . 6262 1 384 . 1 1 73 73 PHE N N 15 115.881 . . 1 . . . . . . . . 6262 1 385 . 1 1 73 73 PHE H H 1 9.152 . . 1 . . . . . . . . 6262 1 386 . 1 1 73 73 PHE HA H 1 5.172 . . 1 . . . . . . . . 6262 1 387 . 1 1 73 73 PHE HB3 H 1 3.291 . . 2 . . . . . . . . 6262 1 388 . 1 1 73 73 PHE HB2 H 1 2.457 . . 2 . . . . . . . . 6262 1 389 . 1 1 73 73 PHE HD1 H 1 7.023 . . 3 . . . . . . . . 6262 1 390 . 1 1 73 73 PHE HE1 H 1 6.755 . . 3 . . . . . . . . 6262 1 391 . 1 1 73 73 PHE HZ H 1 6.742 . . 1 . . . . . . . . 6262 1 392 . 1 1 73 73 PHE HE2 H 1 7.076 . . 3 . . . . . . . . 6262 1 393 . 1 1 73 73 PHE HD2 H 1 7.036 . . 3 . . . . . . . . 6262 1 394 . 1 1 74 74 VAL N N 15 122.478 . . 1 . . . . . . . . 6262 1 395 . 1 1 74 74 VAL H H 1 9.356 . . 1 . . . . . . . . 6262 1 396 . 1 1 74 74 VAL HA H 1 4.177 . . 1 . . . . . . . . 6262 1 397 . 1 1 74 74 VAL HB H 1 1.721 . . 1 . . . . . . . . 6262 1 398 . 1 1 74 74 VAL HG21 H 1 0.618 . . 2 . . . . . . . . 6262 1 399 . 1 1 74 74 VAL HG22 H 1 0.618 . . 2 . . . . . . . . 6262 1 400 . 1 1 74 74 VAL HG23 H 1 0.618 . . 2 . . . . . . . . 6262 1 401 . 1 1 74 74 VAL HG11 H 1 0.276 . . 2 . . . . . . . . 6262 1 402 . 1 1 74 74 VAL HG12 H 1 0.276 . . 2 . . . . . . . . 6262 1 403 . 1 1 74 74 VAL HG13 H 1 0.276 . . 2 . . . . . . . . 6262 1 404 . 1 1 75 75 ASP N N 15 124.283 . . 1 . . . . . . . . 6262 1 405 . 1 1 75 75 ASP H H 1 8.369 . . 1 . . . . . . . . 6262 1 406 . 1 1 75 75 ASP HA H 1 4.441 . . 1 . . . . . . . . 6262 1 407 . 1 1 75 75 ASP HB3 H 1 3.711 . . 1 . . . . . . . . 6262 1 408 . 1 1 75 75 ASP HB2 H 1 1.908 . . 2 . . . . . . . . 6262 1 409 . 1 1 76 76 HIS N N 15 122.657 . . 1 . . . . . . . . 6262 1 410 . 1 1 76 76 HIS H H 1 8.881 . . 1 . . . . . . . . 6262 1 411 . 1 1 76 76 HIS HA H 1 4.286 . . 1 . . . . . . . . 6262 1 412 . 1 1 76 76 HIS HB3 H 1 3.307 . . 2 . . . . . . . . 6262 1 413 . 1 1 76 76 HIS HB2 H 1 3.059 . . 2 . . . . . . . . 6262 1 414 . 1 1 76 76 HIS HD2 H 1 6.118 . . 3 . . . . . . . . 6262 1 415 . 1 1 76 76 HIS HE1 H 1 6.869 . . 3 . . . . . . . . 6262 1 416 . 1 1 77 77 ASN N N 15 115.429 . . 1 . . . . . . . . 6262 1 417 . 1 1 77 77 ASN H H 1 8.391 . . 1 . . . . . . . . 6262 1 418 . 1 1 77 77 ASN HA H 1 4.339 . . 1 . . . . . . . . 6262 1 419 . 1 1 77 77 ASN HB3 H 1 3.307 . . 2 . . . . . . . . 6262 1 420 . 1 1 77 77 ASN HB2 H 1 2.654 . . 2 . . . . . . . . 6262 1 421 . 1 1 77 77 ASN ND2 N 15 118.642 . . 1 . . . . . . . . 6262 1 422 . 1 1 77 77 ASN HD21 H 1 7.867 . . 2 . . . . . . . . 6262 1 423 . 1 1 77 77 ASN HD22 H 1 7.955 . . 2 . . . . . . . . 6262 1 424 . 1 1 78 78 THR N N 15 103.759 . . 1 . . . . . . . . 6262 1 425 . 1 1 78 78 THR H H 1 6.456 . . 1 . . . . . . . . 6262 1 426 . 1 1 78 78 THR HA H 1 4.224 . . 1 . . . . . . . . 6262 1 427 . 1 1 78 78 THR HB H 1 4.332 . . 1 . . . . . . . . 6262 1 428 . 1 1 79 79 ARG N N 15 118.344 . . 1 . . . . . . . . 6262 1 429 . 1 1 79 79 ARG H H 1 7.352 . . 1 . . . . . . . . 6262 1 430 . 1 1 79 79 ARG HA H 1 4.255 . . 1 . . . . . . . . 6262 1 431 . 1 1 79 79 ARG HD3 H 1 2.281 . . 2 . . . . . . . . 6262 1 432 . 1 1 80 80 ARG N N 15 116.811 . . 1 . . . . . . . . 6262 1 433 . 1 1 80 80 ARG H H 1 7.310 . . 1 . . . . . . . . 6262 1 434 . 1 1 80 80 ARG HA H 1 4.169 . . 1 . . . . . . . . 6262 1 435 . 1 1 80 80 ARG HG3 H 1 1.535 . . 2 . . . . . . . . 6262 1 436 . 1 1 81 81 THR N N 15 109.902 . . 1 . . . . . . . . 6262 1 437 . 1 1 81 81 THR H H 1 8.120 . . 1 . . . . . . . . 6262 1 438 . 1 1 81 81 THR HA H 1 5.458 . . 1 . . . . . . . . 6262 1 439 . 1 1 81 81 THR HB H 1 4.130 . . 1 . . . . . . . . 6262 1 440 . 1 1 82 82 THR N N 15 114.002 . . 1 . . . . . . . . 6262 1 441 . 1 1 82 82 THR H H 1 9.149 . . 1 . . . . . . . . 6262 1 442 . 1 1 82 82 THR HA H 1 4.690 . . 1 . . . . . . . . 6262 1 443 . 1 1 82 82 THR HB H 1 4.457 . . 1 . . . . . . . . 6262 1 444 . 1 1 83 83 PHE N N 15 125.157 . . 1 . . . . . . . . 6262 1 445 . 1 1 83 83 PHE H H 1 9.327 . . 1 . . . . . . . . 6262 1 446 . 1 1 83 83 PHE HA H 1 5.110 . . 1 . . . . . . . . 6262 1 447 . 1 1 83 83 PHE HB3 H 1 2.980 . . 2 . . . . . . . . 6262 1 448 . 1 1 83 83 PHE HB2 H 1 3.602 . . 2 . . . . . . . . 6262 1 449 . 1 1 83 83 PHE HD1 H 1 7.689 . . 1 . . . . . . . . 6262 1 450 . 1 1 83 83 PHE HD2 H 1 7.689 . . 1 . . . . . . . . 6262 1 451 . 1 1 84 84 GLU N N 15 123.269 . . 1 . . . . . . . . 6262 1 452 . 1 1 84 84 GLU H H 1 8.931 . . 1 . . . . . . . . 6262 1 453 . 1 1 84 84 GLU HA H 1 4.239 . . 1 . . . . . . . . 6262 1 454 . 1 1 84 84 GLU HG2 H 1 1.923 . . 2 . . . . . . . . 6262 1 455 . 1 1 85 85 ASP N N 15 128.435 . . 1 . . . . . . . . 6262 1 456 . 1 1 85 85 ASP H H 1 8.178 . . 1 . . . . . . . . 6262 1 457 . 1 1 85 85 ASP HB3 H 1 2.623 . . 2 . . . . . . . . 6262 1 458 . 1 1 86 86 PRO HA H 1 3.565 . . 1 . . . . . . . . 6262 1 459 . 1 1 87 87 ARG N N 15 124.333 . . 1 . . . . . . . . 6262 1 460 . 1 1 87 87 ARG H H 1 8.104 . . 1 . . . . . . . . 6262 1 461 . 1 1 87 87 ARG HA H 1 3.979 . . 1 . . . . . . . . 6262 1 462 . 1 1 87 87 ARG HB3 H 1 2.737 . . 2 . . . . . . . . 6262 1 463 . 1 1 87 87 ARG HB2 H 1 1.749 . . 2 . . . . . . . . 6262 1 464 . 1 1 87 87 ARG HG3 H 1 1.162 . . 1 . . . . . . . . 6262 1 465 . 1 1 87 87 ARG HG2 H 1 1.162 . . 1 . . . . . . . . 6262 1 466 . 1 1 87 87 ARG NE N 15 111.975 . . 1 . . . . . . . . 6262 1 467 . 1 1 87 87 ARG HE H 1 9.210 . . 1 . . . . . . . . 6262 1 stop_ save_