data_25311 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25311 _Entry.Title ; FBP28 WW2 mutant W457F ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-11-03 _Entry.Accession_date 2014-11-03 _Entry.Last_release_date 2015-08-25 _Entry.Original_release_date 2015-08-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Maria Macias . J. . 25311 2 Harold Scheraga . . . 25311 3 David Sunol . . . 25311 4 Toni Todorovski . . . 25311 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25311 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25311 WW . 25311 melting . 25311 mutation . 25311 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25311 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 220 25311 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 2 . . 2015-08-25 2014-11-04 update BMRB 'update entry citation' 25311 1 . . 2014-11-24 2014-11-04 original author 'original release' 25311 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25309 'FBP28 WW2 mutant Y438R' 25311 BMRB 25310 'FBP28 WW2 mutant Y446L' 25311 BMRB 25313 'FBP28 WW2 mutant Y438R DNDC' 25311 BMRB 25314 'FBP28 WW2 mutant Y238R L453A DNDC' 25311 BMRB 25315 'FBP28 WW2 mutant Y438R DN' 25311 PDB 2MWB 'BMRB Entry Tracking System' 25311 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25311 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25489078 _Citation.Full_citation . _Citation.Title ; Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 111 _Citation.Journal_issue 51 _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 18243 _Citation.Page_last 18248 _Citation.Year 2014 _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 Rui Zhou . . . 25311 1 2 Gia Maisuradze . G. . 25311 1 3 David Sunol . . . 25311 1 4 Toni Todorovski . . . 25311 1 5 Maria Macias . J. . 25311 1 6 Yi Xiao . . . 25311 1 7 Harold Scheraga . . . 25311 1 8 Cezary Czaplewski . . . 25311 1 9 Adam Liwo . . . 25311 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25311 _Assembly.ID 1 _Assembly.Name 'FBP28 WW2 mutant W457F' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25311 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25311 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GATAVSEWTEYKTADGKTYY YNNRTLESTFEKPQELK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4096.486 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 BMRB 11007 . FBP28WW2 . . . . . 100.00 37 97.30 100.00 8.99e-16 . . . . 25311 1 2 no BMRB 11008 . FBP28WW2 . . . . . 100.00 37 97.30 100.00 8.99e-16 . . . . 25311 1 3 no BMRB 15453 . FBP28WW2 . . . . . 100.00 37 97.30 100.00 8.99e-16 . . . . 25311 1 4 no BMRB 4714 . "Formin binding WW domain" . . . . . 100.00 40 97.30 100.00 6.95e-16 . . . . 25311 1 5 no PDB 1E0L . "Fbp28ww Domain From Mus Musculus" . . . . . 100.00 37 97.30 100.00 8.99e-16 . . . . 25311 1 6 no PDB 2JUP . "Fbp28ww2 Domain In Complex With The Pplipppp Peptide" . . . . . 100.00 37 97.30 100.00 8.99e-16 . . . . 25311 1 7 no PDB 2MWB . "Fbp28 Ww2 Mutant W457f" . . . . . 100.00 37 100.00 100.00 1.03e-16 . . . . 25311 1 8 no PDB 2RLY . "Fbp28ww2 Domain In Complex With Ptppplpp Peptide" . . . . . 100.00 37 97.30 100.00 8.99e-16 . . . . 25311 1 9 no PDB 2RM0 . "Fbp28ww2 Domain In Complex With A Ppplipppp Peptide" . . . . . 100.00 37 97.30 100.00 8.99e-16 . . . . 25311 1 10 no GB EGW05321 . "Transcription elongation regulator 1 [Cricetulus griseus]" . . . . . 100.00 414 97.30 100.00 5.09e-15 . . . . 25311 1 11 no GB EHB12574 . "Transcription elongation regulator 1-like protein [Heterocephalus glaber]" . . . . . 100.00 967 97.30 100.00 1.23e-14 . . . . 25311 1 12 no GB ELW66441 . "Transcription elongation regulator 1, partial [Tupaia chinensis]" . . . . . 100.00 1001 97.30 100.00 1.04e-14 . . . . 25311 1 13 no GB EQB78163 . "transcription elongation regulator 1 isoform 1 [Camelus ferus]" . . . . . 100.00 797 97.30 100.00 1.31e-14 . . . . 25311 1 14 no GB KFQ71484 . "Transcription elongation regulator 1, partial [Phaethon lepturus]" . . . . . 100.00 686 97.30 100.00 1.38e-14 . . . . 25311 1 15 no REF XP_004697122 . "PREDICTED: transcription elongation regulator 1 [Echinops telfairi]" . . . . . 100.00 1004 97.30 100.00 1.21e-14 . . . . 25311 1 16 no REF XP_006977759 . "PREDICTED: transcription elongation regulator 1 [Peromyscus maniculatus bairdii]" . . . . . 100.00 1057 97.30 100.00 9.32e-15 . . . . 25311 1 17 no REF XP_007653449 . "PREDICTED: uncharacterized protein LOC100076344 [Ornithorhynchus anatinus]" . . . . . 100.00 774 97.30 100.00 2.04e-14 . . . . 25311 1 18 no REF XP_008253407 . "PREDICTED: transcription elongation regulator 1 isoform X9 [Oryctolagus cuniculus]" . . . . . 100.00 770 97.30 100.00 1.53e-14 . . . . 25311 1 19 no REF XP_008926141 . "PREDICTED: transcription elongation regulator 1 [Manacus vitellinus]" . . . . . 100.00 814 97.30 100.00 1.31e-14 . . . . 25311 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 1 428 GLY . 25311 1 2 429 ALA . 25311 1 3 430 THR . 25311 1 4 431 ALA . 25311 1 5 432 VAL . 25311 1 6 433 SER . 25311 1 7 434 GLU . 25311 1 8 435 TRP . 25311 1 9 436 THR . 25311 1 10 437 GLU . 25311 1 11 438 TYR . 25311 1 12 439 LYS . 25311 1 13 440 THR . 25311 1 14 441 ALA . 25311 1 15 442 ASP . 25311 1 16 443 GLY . 25311 1 17 444 LYS . 25311 1 18 445 THR . 25311 1 19 446 TYR . 25311 1 20 447 TYR . 25311 1 21 448 TYR . 25311 1 22 449 ASN . 25311 1 23 450 ASN . 25311 1 24 451 ARG . 25311 1 25 452 THR . 25311 1 26 453 LEU . 25311 1 27 454 GLU . 25311 1 28 455 SER . 25311 1 29 456 THR . 25311 1 30 457 PHE . 25311 1 31 458 GLU . 25311 1 32 459 LYS . 25311 1 33 460 PRO . 25311 1 34 461 GLN . 25311 1 35 462 GLU . 25311 1 36 463 LEU . 25311 1 37 464 LYS . 25311 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 25311 1 . ALA 2 2 25311 1 . THR 3 3 25311 1 . ALA 4 4 25311 1 . VAL 5 5 25311 1 . SER 6 6 25311 1 . GLU 7 7 25311 1 . TRP 8 8 25311 1 . THR 9 9 25311 1 . GLU 10 10 25311 1 . TYR 11 11 25311 1 . LYS 12 12 25311 1 . THR 13 13 25311 1 . ALA 14 14 25311 1 . ASP 15 15 25311 1 . GLY 16 16 25311 1 . LYS 17 17 25311 1 . THR 18 18 25311 1 . TYR 19 19 25311 1 . TYR 20 20 25311 1 . TYR 21 21 25311 1 . ASN 22 22 25311 1 . ASN 23 23 25311 1 . ARG 24 24 25311 1 . THR 25 25 25311 1 . LEU 26 26 25311 1 . GLU 27 27 25311 1 . SER 28 28 25311 1 . THR 29 29 25311 1 . PHE 30 30 25311 1 . GLU 31 31 25311 1 . LYS 32 32 25311 1 . PRO 33 33 25311 1 . GLN 34 34 25311 1 . GLU 35 35 25311 1 . LEU 36 36 25311 1 . LYS 37 37 25311 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 25311 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 25311 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 25311 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGAT2 . . . 25311 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25311 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 0.7 . . mM . . . . 25311 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25311 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25311 1 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 25311 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25311 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25311 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25311 _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 . pH 25311 1 pressure 1 . atm 25311 1 temperature 285 . K 25311 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25311 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25311 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25311 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25311 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25311 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25311 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25311 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25311 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25311 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25311 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25311 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25311 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25311 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25311 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25311 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 25311 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25311 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25311 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25311 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25311 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25311 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25311 1 2 '2D 1H-1H NOESY' . . . 25311 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XEASY . . 25311 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 H H 1 8.293 0.020 . 1 . . . . 428 GLY HN . 25311 1 2 . 1 1 1 1 GLY HA2 H 1 3.733 0.020 . 2 . . . . 428 GLY HA1 . 25311 1 3 . 1 1 2 2 ALA H H 1 8.100 0.020 . 1 . . . . 429 ALA HN . 25311 1 4 . 1 1 2 2 ALA HA H 1 4.153 0.020 . 1 . . . . 429 ALA HA . 25311 1 5 . 1 1 2 2 ALA HB1 H 1 1.180 0.020 . 1 . . . . 429 ALA HB2 . 25311 1 6 . 1 1 2 2 ALA HB2 H 1 1.180 0.020 . 1 . . . . 429 ALA HB2 . 25311 1 7 . 1 1 2 2 ALA HB3 H 1 1.180 0.020 . 1 . . . . 429 ALA HB2 . 25311 1 8 . 1 1 3 3 THR H H 1 8.046 0.020 . 1 . . . . 430 THR HN . 25311 1 9 . 1 1 3 3 THR HA H 1 3.991 0.020 . 1 . . . . 430 THR HA . 25311 1 10 . 1 1 3 3 THR HB H 1 3.986 0.020 . 1 . . . . 430 THR HB . 25311 1 11 . 1 1 3 3 THR HG21 H 1 1.011 0.020 . 1 . . . . 430 THR HG22 . 25311 1 12 . 1 1 3 3 THR HG22 H 1 1.011 0.020 . 1 . . . . 430 THR HG22 . 25311 1 13 . 1 1 3 3 THR HG23 H 1 1.011 0.020 . 1 . . . . 430 THR HG22 . 25311 1 14 . 1 1 4 4 ALA H H 1 8.234 0.020 . 1 . . . A 431 ALA HN . 25311 1 15 . 1 1 4 4 ALA HA H 1 4.086 0.020 . 1 . . . A 431 ALA HA . 25311 1 16 . 1 1 4 4 ALA HB1 H 1 1.172 0.020 . 1 . . . A 431 ALA HB1 . 25311 1 17 . 1 1 4 4 ALA HB2 H 1 1.172 0.020 . 1 . . . A 431 ALA HB2 . 25311 1 18 . 1 1 4 4 ALA HB3 H 1 1.172 0.020 . 1 . . . A 431 ALA HB3 . 25311 1 19 . 1 1 5 5 VAL H H 1 8.040 0.020 . 1 . . . A 432 VAL H . 25311 1 20 . 1 1 5 5 VAL HA H 1 3.891 0.020 . 1 . . . A 432 VAL HA . 25311 1 21 . 1 1 5 5 VAL HB H 1 1.869 0.020 . 1 . . . A 432 VAL HB . 25311 1 22 . 1 1 5 5 VAL HG11 H 1 0.735 0.020 . 2 . . . A 432 VAL HG11 . 25311 1 23 . 1 1 5 5 VAL HG12 H 1 0.735 0.020 . 2 . . . A 432 VAL HG12 . 25311 1 24 . 1 1 5 5 VAL HG13 H 1 0.735 0.020 . 2 . . . A 432 VAL HG13 . 25311 1 25 . 1 1 6 6 SER H H 1 8.236 0.020 . 1 . . . A 433 SER H . 25311 1 26 . 1 1 6 6 SER HA H 1 4.294 0.020 . 1 . . . A 433 SER HA . 25311 1 27 . 1 1 6 6 SER HB2 H 1 3.807 0.020 . 2 . . . A 433 SER HB2 . 25311 1 28 . 1 1 6 6 SER HB3 H 1 3.699 0.020 . 2 . . . A 433 SER HB3 . 25311 1 29 . 1 1 7 7 GLU H H 1 8.633 0.020 . 1 . . . A 434 GLU H . 25311 1 30 . 1 1 7 7 GLU HA H 1 3.993 0.020 . 1 . . . A 434 GLU HA . 25311 1 31 . 1 1 7 7 GLU HB2 H 1 1.685 0.020 . 2 . . . A 434 GLU HB2 . 25311 1 32 . 1 1 7 7 GLU HB3 H 1 1.610 0.020 . 2 . . . A 434 GLU HB3 . 25311 1 33 . 1 1 7 7 GLU HG2 H 1 1.805 0.020 . 2 . . . A 434 GLU HG2 . 25311 1 34 . 1 1 8 8 TRP H H 1 8.034 0.020 . 1 . . . A 435 TRP H . 25311 1 35 . 1 1 8 8 TRP HA H 1 5.152 0.020 . 1 . . . A 435 TRP HA . 25311 1 36 . 1 1 8 8 TRP HB2 H 1 2.909 0.020 . 2 . . . A 435 TRP HB2 . 25311 1 37 . 1 1 8 8 TRP HB3 H 1 2.737 0.020 . 2 . . . A 435 TRP HB3 . 25311 1 38 . 1 1 8 8 TRP HD1 H 1 7.002 0.020 . 1 . . . A 435 TRP HD1 . 25311 1 39 . 1 1 8 8 TRP HE1 H 1 10.078 0.020 . 1 . . . A 435 TRP HE1 . 25311 1 40 . 1 1 8 8 TRP HE3 H 1 7.132 0.020 . 1 . . . A 435 TRP HE3 . 25311 1 41 . 1 1 8 8 TRP HZ2 H 1 7.320 0.020 . 1 . . . A 435 TRP HZ2 . 25311 1 42 . 1 1 8 8 TRP HZ3 H 1 6.767 0.020 . 1 . . . A 435 TRP HZ3 . 25311 1 43 . 1 1 8 8 TRP HH2 H 1 6.921 0.020 . 1 . . . A 435 TRP HH2 . 25311 1 44 . 1 1 9 9 THR H H 1 9.290 0.020 . 1 . . . A 436 THR H . 25311 1 45 . 1 1 9 9 THR HA H 1 4.337 0.020 . 1 . . . A 436 THR HA . 25311 1 46 . 1 1 9 9 THR HB H 1 3.685 0.020 . 1 . . . A 436 THR HB . 25311 1 47 . 1 1 9 9 THR HG21 H 1 0.656 0.020 . 1 . . . A 436 THR HG21 . 25311 1 48 . 1 1 9 9 THR HG22 H 1 0.656 0.020 . 1 . . . A 436 THR HG22 . 25311 1 49 . 1 1 9 9 THR HG23 H 1 0.656 0.020 . 1 . . . A 436 THR HG23 . 25311 1 50 . 1 1 10 10 GLU H H 1 8.324 0.020 . 1 . . . A 437 GLU H . 25311 1 51 . 1 1 10 10 GLU HA H 1 4.255 0.020 . 1 . . . A 437 GLU HA . 25311 1 52 . 1 1 10 10 GLU HB2 H 1 1.586 0.020 . 1 . . . A 437 GLU HB2 . 25311 1 53 . 1 1 10 10 GLU HG2 H 1 1.633 0.020 . 1 . . . A 437 GLU HG2 . 25311 1 54 . 1 1 11 11 TYR H H 1 8.401 0.020 . 1 . . . A 438 TYR H . 25311 1 55 . 1 1 11 11 TYR HA H 1 4.387 0.020 . 1 . . . A 438 TYR HA . 25311 1 56 . 1 1 11 11 TYR HB2 H 1 2.366 0.020 . 2 . . . A 438 TYR HB2 . 25311 1 57 . 1 1 11 11 TYR HB3 H 1 0.914 0.020 . 2 . . . A 438 TYR HB3 . 25311 1 58 . 1 1 11 11 TYR HD1 H 1 6.622 0.020 . 3 . . . A 438 TYR HD1 . 25311 1 59 . 1 1 11 11 TYR HE1 H 1 6.377 0.020 . 3 . . . A 438 TYR HE1 . 25311 1 60 . 1 1 12 12 LYS H H 1 8.016 0.020 . 1 . . . A 439 LYS H . 25311 1 61 . 1 1 12 12 LYS HA H 1 5.272 0.020 . 1 . . . A 439 LYS HA . 25311 1 62 . 1 1 12 12 LYS HB2 H 1 1.460 0.020 . 2 . . . A 439 LYS HB2 . 25311 1 63 . 1 1 12 12 LYS HB3 H 1 1.407 0.020 . 2 . . . A 439 LYS HB3 . 25311 1 64 . 1 1 12 12 LYS HG2 H 1 1.143 0.020 . 2 . . . A 439 LYS HG2 . 25311 1 65 . 1 1 12 12 LYS HD2 H 1 2.631 0.020 . 2 . . . A 439 LYS HD2 . 25311 1 66 . 1 1 13 13 THR H H 1 9.155 0.020 . 1 . . . A 440 THR H . 25311 1 67 . 1 1 13 13 THR HA H 1 4.599 0.020 . 1 . . . A 440 THR HA . 25311 1 68 . 1 1 13 13 THR HB H 1 4.449 0.020 . 1 . . . A 440 THR HB . 25311 1 69 . 1 1 13 13 THR HG21 H 1 1.238 0.020 . 1 . . . A 440 THR HG21 . 25311 1 70 . 1 1 13 13 THR HG22 H 1 1.238 0.020 . 1 . . . A 440 THR HG22 . 25311 1 71 . 1 1 13 13 THR HG23 H 1 1.238 0.020 . 1 . . . A 440 THR HG23 . 25311 1 72 . 1 1 14 14 ALA H H 1 9.058 0.020 . 1 . . . A 441 ALA H . 25311 1 73 . 1 1 14 14 ALA HA H 1 3.969 0.020 . 1 . . . A 441 ALA HA . 25311 1 74 . 1 1 14 14 ALA HB1 H 1 1.282 0.020 . 1 . . . A 441 ALA HB1 . 25311 1 75 . 1 1 14 14 ALA HB2 H 1 1.282 0.020 . 1 . . . A 441 ALA HB2 . 25311 1 76 . 1 1 14 14 ALA HB3 H 1 1.282 0.020 . 1 . . . A 441 ALA HB3 . 25311 1 77 . 1 1 15 15 ASP H H 1 7.837 0.020 . 1 . . . A 442 ASP H . 25311 1 78 . 1 1 15 15 ASP HA H 1 4.459 0.020 . 1 . . . A 442 ASP HA . 25311 1 79 . 1 1 15 15 ASP HB2 H 1 2.631 0.020 . 2 . . . A 442 ASP HB2 . 25311 1 80 . 1 1 15 15 ASP HB3 H 1 2.446 0.020 . 2 . . . A 442 ASP HB3 . 25311 1 81 . 1 1 16 16 GLY H H 1 7.781 0.020 . 1 . . . A 443 GLY H . 25311 1 82 . 1 1 16 16 GLY HA2 H 1 3.438 0.020 . 2 . . . A 443 GLY HA2 . 25311 1 83 . 1 1 16 16 GLY HA3 H 1 3.978 0.020 . 2 . . . A 443 GLY HA3 . 25311 1 84 . 1 1 17 17 LYS H H 1 7.768 0.020 . 1 . . . A 444 LYS H . 25311 1 85 . 1 1 17 17 LYS HA H 1 4.331 0.020 . 1 . . . A 444 LYS HA . 25311 1 86 . 1 1 17 17 LYS HB2 H 1 1.710 0.020 . 2 . . . A 444 LYS HB2 . 25311 1 87 . 1 1 17 17 LYS HB3 H 1 1.815 0.020 . 2 . . . A 444 LYS HB3 . 25311 1 88 . 1 1 17 17 LYS HG2 H 1 1.158 0.020 . 2 . . . A 444 LYS HG2 . 25311 1 89 . 1 1 17 17 LYS HG3 H 1 1.047 0.020 . 2 . . . A 444 LYS HG3 . 25311 1 90 . 1 1 17 17 LYS HD2 H 1 2.424 0.020 . 2 . . . A 444 LYS HD2 . 25311 1 91 . 1 1 18 18 THR H H 1 8.598 0.020 . 1 . . . A 445 THR H . 25311 1 92 . 1 1 18 18 THR HA H 1 4.672 0.020 . 1 . . . A 445 THR HA . 25311 1 93 . 1 1 18 18 THR HB H 1 3.688 0.020 . 1 . . . A 445 THR HB . 25311 1 94 . 1 1 18 18 THR HG21 H 1 0.661 0.020 . 1 . . . A 445 THR HG21 . 25311 1 95 . 1 1 18 18 THR HG22 H 1 0.661 0.020 . 1 . . . A 445 THR HG22 . 25311 1 96 . 1 1 18 18 THR HG23 H 1 0.661 0.020 . 1 . . . A 445 THR HG23 . 25311 1 97 . 1 1 19 19 TYR H H 1 8.625 0.020 . 1 . . . A 446 TYR H . 25311 1 98 . 1 1 19 19 TYR HA H 1 4.447 0.020 . 1 . . . A 446 TYR HA . 25311 1 99 . 1 1 19 19 TYR HB2 H 1 2.127 0.020 . 2 . . . A 446 TYR HB2 . 25311 1 100 . 1 1 19 19 TYR HB3 H 1 2.124 0.020 . 2 . . . A 446 TYR HB3 . 25311 1 101 . 1 1 19 19 TYR HD2 H 1 6.630 0.020 . 3 . . . A 446 TYR HD2 . 25311 1 102 . 1 1 19 19 TYR HE2 H 1 6.200 0.020 . 3 . . . A 446 TYR HE2 . 25311 1 103 . 1 1 20 20 TYR H H 1 8.870 0.020 . 1 . . . A 447 TYR H . 25311 1 104 . 1 1 20 20 TYR HA H 1 4.951 0.020 . 1 . . . A 447 TYR HA . 25311 1 105 . 1 1 20 20 TYR HB2 H 1 2.520 0.020 . 2 . . . A 447 TYR HB2 . 25311 1 106 . 1 1 20 20 TYR HB3 H 1 2.437 0.020 . 2 . . . A 447 TYR HB3 . 25311 1 107 . 1 1 20 20 TYR HD1 H 1 6.513 0.020 . 3 . . . A 447 TYR HD1 . 25311 1 108 . 1 1 20 20 TYR HE1 H 1 6.410 0.020 . 3 . . . A 447 TYR HE1 . 25311 1 109 . 1 1 21 21 TYR H H 1 9.244 0.020 . 1 . . . A 448 TYR H . 25311 1 110 . 1 1 21 21 TYR HA H 1 5.486 0.020 . 1 . . . A 448 TYR HA . 25311 1 111 . 1 1 21 21 TYR HB2 H 1 2.759 0.020 . 2 . . . A 448 TYR HB2 . 25311 1 112 . 1 1 21 21 TYR HB3 H 1 2.721 0.020 . 2 . . . A 448 TYR HB3 . 25311 1 113 . 1 1 21 21 TYR HD2 H 1 6.836 0.020 . 3 . . . A 448 TYR HD2 . 25311 1 114 . 1 1 21 21 TYR HE2 H 1 6.438 0.020 . 3 . . . A 448 TYR HE2 . 25311 1 115 . 1 1 22 22 ASN H H 1 8.120 0.020 . 1 . . . A 449 ASN H . 25311 1 116 . 1 1 22 22 ASN HA H 1 4.119 0.020 . 1 . . . A 449 ASN HA . 25311 1 117 . 1 1 22 22 ASN HB2 H 1 2.179 0.020 . 2 . . . A 449 ASN HB2 . 25311 1 118 . 1 1 22 22 ASN HB3 H 1 0.043 0.020 . 2 . . . A 449 ASN HB3 . 25311 1 119 . 1 1 22 22 ASN HD21 H 1 7.041 0.020 . 2 . . . A 449 ASN HD21 . 25311 1 120 . 1 1 22 22 ASN HD22 H 1 4.295 0.020 . 2 . . . A 449 ASN HD22 . 25311 1 121 . 1 1 23 23 ASN H H 1 8.320 0.020 . 1 . . . A 450 ASN H . 25311 1 122 . 1 1 23 23 ASN HA H 1 3.948 0.020 . 1 . . . A 450 ASN HA . 25311 1 123 . 1 1 23 23 ASN HB2 H 1 2.590 0.020 . 2 . . . A 450 ASN HB2 . 25311 1 124 . 1 1 23 23 ASN HB3 H 1 2.524 0.020 . 2 . . . A 450 ASN HB3 . 25311 1 125 . 1 1 23 23 ASN HD21 H 1 7.158 0.020 . 2 . . . A 450 ASN HD21 . 25311 1 126 . 1 1 23 23 ASN HD22 H 1 7.007 0.020 . 2 . . . A 450 ASN HD22 . 25311 1 127 . 1 1 24 24 ARG H H 1 8.385 0.020 . 1 . . . A 451 ARG H . 25311 1 128 . 1 1 24 24 ARG HA H 1 4.092 0.020 . 1 . . . A 451 ARG HA . 25311 1 129 . 1 1 24 24 ARG HB2 H 1 1.718 0.020 . 2 . . . A 451 ARG HB2 . 25311 1 130 . 1 1 24 24 ARG HB3 H 1 1.421 0.020 . 2 . . . A 451 ARG HB3 . 25311 1 131 . 1 1 24 24 ARG HG2 H 1 1.241 0.020 . 2 . . . A 451 ARG HG2 . 25311 1 132 . 1 1 24 24 ARG HG3 H 1 1.045 0.020 . 2 . . . A 451 ARG HG3 . 25311 1 133 . 1 1 24 24 ARG HD2 H 1 3.038 0.020 . 2 . . . A 451 ARG HD2 . 25311 1 134 . 1 1 24 24 ARG HD3 H 1 2.801 0.020 . 2 . . . A 451 ARG HD3 . 25311 1 135 . 1 1 24 24 ARG HE H 1 7.832 0.020 . 1 . . . A 451 ARG HE . 25311 1 136 . 1 1 24 24 ARG HH11 H 1 6.602 0.020 . 2 . . . A 451 ARG HH11 . 25311 1 137 . 1 1 24 24 ARG HH12 H 1 6.602 0.020 . 2 . . . A 451 ARG HH12 . 25311 1 138 . 1 1 25 25 THR H H 1 7.804 0.020 . 1 . . . A 452 THR H . 25311 1 139 . 1 1 25 25 THR HA H 1 3.779 0.020 . 1 . . . A 452 THR HA . 25311 1 140 . 1 1 25 25 THR HB H 1 4.000 0.020 . 1 . . . A 452 THR HB . 25311 1 141 . 1 1 25 25 THR HG21 H 1 0.722 0.020 . 1 . . . A 452 THR HG21 . 25311 1 142 . 1 1 25 25 THR HG22 H 1 0.722 0.020 . 1 . . . A 452 THR HG22 . 25311 1 143 . 1 1 25 25 THR HG23 H 1 0.722 0.020 . 1 . . . A 452 THR HG23 . 25311 1 144 . 1 1 26 26 LEU H H 1 7.642 0.020 . 1 . . . A 453 LEU H . 25311 1 145 . 1 1 26 26 LEU HA H 1 3.584 0.020 . 1 . . . A 453 LEU HA . 25311 1 146 . 1 1 26 26 LEU HB2 H 1 1.897 0.020 . 2 . . . A 453 LEU HB2 . 25311 1 147 . 1 1 26 26 LEU HB3 H 1 1.506 0.020 . 2 . . . A 453 LEU HB3 . 25311 1 148 . 1 1 26 26 LEU HG H 1 1.081 0.020 . 1 . . . A 453 LEU HG . 25311 1 149 . 1 1 26 26 LEU HD11 H 1 0.646 0.020 . 2 . . . A 453 LEU HD11 . 25311 1 150 . 1 1 26 26 LEU HD12 H 1 0.646 0.020 . 2 . . . A 453 LEU HD12 . 25311 1 151 . 1 1 26 26 LEU HD13 H 1 0.646 0.020 . 2 . . . A 453 LEU HD13 . 25311 1 152 . 1 1 26 26 LEU HD21 H 1 0.559 0.020 . 2 . . . A 453 LEU HD21 . 25311 1 153 . 1 1 26 26 LEU HD22 H 1 0.559 0.020 . 2 . . . A 453 LEU HD22 . 25311 1 154 . 1 1 26 26 LEU HD23 H 1 0.559 0.020 . 2 . . . A 453 LEU HD23 . 25311 1 155 . 1 1 27 27 GLU H H 1 6.999 0.020 . 1 . . . A 454 GLU H . 25311 1 156 . 1 1 27 27 GLU HA H 1 4.090 0.020 . 1 . . . A 454 GLU HA . 25311 1 157 . 1 1 27 27 GLU HB2 H 1 1.691 0.020 . 2 . . . A 454 GLU HB2 . 25311 1 158 . 1 1 27 27 GLU HB3 H 1 1.586 0.020 . 2 . . . A 454 GLU HB3 . 25311 1 159 . 1 1 27 27 GLU HG2 H 1 2.046 0.020 . 2 . . . A 454 GLU HG2 . 25311 1 160 . 1 1 27 27 GLU HG3 H 1 1.895 0.020 . 2 . . . A 454 GLU HG3 . 25311 1 161 . 1 1 28 28 SER H H 1 8.256 0.020 . 1 . . . A 455 SER H . 25311 1 162 . 1 1 28 28 SER HA H 1 5.850 0.020 . 1 . . . A 455 SER HA . 25311 1 163 . 1 1 28 28 SER HB2 H 1 3.472 0.020 . 2 . . . A 455 SER HB2 . 25311 1 164 . 1 1 29 29 THR H H 1 9.210 0.020 . 1 . . . A 456 THR H . 25311 1 165 . 1 1 29 29 THR HA H 1 4.683 0.020 . 1 . . . A 456 THR HA . 25311 1 166 . 1 1 29 29 THR HB H 1 4.142 0.020 . 1 . . . A 456 THR HB . 25311 1 167 . 1 1 29 29 THR HG21 H 1 1.026 0.020 . 1 . . . A 456 THR HG21 . 25311 1 168 . 1 1 29 29 THR HG22 H 1 1.026 0.020 . 1 . . . A 456 THR HG22 . 25311 1 169 . 1 1 29 29 THR HG23 H 1 1.026 0.020 . 1 . . . A 456 THR HG23 . 25311 1 170 . 1 1 30 30 PHE H H 1 8.822 0.020 . 1 . . . A 457 PHE H . 25311 1 171 . 1 1 30 30 PHE HA H 1 4.962 0.020 . 1 . . . A 457 PHE HA . 25311 1 172 . 1 1 30 30 PHE HB2 H 1 3.286 0.020 . 2 . . . A 457 PHE HB2 . 25311 1 173 . 1 1 30 30 PHE HB3 H 1 2.780 0.020 . 2 . . . A 457 PHE HB3 . 25311 1 174 . 1 1 30 30 PHE HD2 H 1 7.331 0.020 . 3 . . . A 457 PHE HD2 . 25311 1 175 . 1 1 30 30 PHE HE2 H 1 6.629 0.020 . 3 . . . A 457 PHE HE2 . 25311 1 176 . 1 1 31 31 GLU H H 1 8.326 0.020 . 1 . . . A 458 GLU H . 25311 1 177 . 1 1 31 31 GLU HA H 1 4.082 0.020 . 1 . . . A 458 GLU HA . 25311 1 178 . 1 1 31 31 GLU HB2 H 1 1.615 0.020 . 2 . . . A 458 GLU HB2 . 25311 1 179 . 1 1 31 31 GLU HB3 H 1 1.531 0.020 . 2 . . . A 458 GLU HB3 . 25311 1 180 . 1 1 31 31 GLU HG2 H 1 1.925 0.020 . 2 . . . A 458 GLU HG2 . 25311 1 181 . 1 1 32 32 LYS H H 1 8.233 0.020 . 1 . . . A 459 LYS H . 25311 1 182 . 1 1 32 32 LYS HA H 1 2.640 0.020 . 1 . . . A 459 LYS HA . 25311 1 183 . 1 1 32 32 LYS HB2 H 1 1.123 0.020 . 2 . . . A 459 LYS HB2 . 25311 1 184 . 1 1 32 32 LYS HB3 H 1 0.823 0.020 . 2 . . . A 459 LYS HB3 . 25311 1 185 . 1 1 32 32 LYS HG2 H 1 0.323 0.020 . 2 . . . A 459 LYS HG2 . 25311 1 186 . 1 1 33 33 PRO HA H 1 3.704 0.020 . 1 . . . A 460 PRO HA . 25311 1 187 . 1 1 33 33 PRO HB2 H 1 1.185 0.020 . 2 . . . A 460 PRO HB2 . 25311 1 188 . 1 1 33 33 PRO HB3 H 1 0.818 0.020 . 2 . . . A 460 PRO HB3 . 25311 1 189 . 1 1 33 33 PRO HG2 H 1 0.030 0.020 . 2 . . . A 460 PRO HG2 . 25311 1 190 . 1 1 33 33 PRO HG3 H 1 -0.214 0.020 . 2 . . . A 460 PRO HG3 . 25311 1 191 . 1 1 33 33 PRO HD2 H 1 2.625 0.020 . 2 . . . A 460 PRO HD2 . 25311 1 192 . 1 1 33 33 PRO HD3 H 1 1.825 0.020 . 2 . . . A 460 PRO HD3 . 25311 1 193 . 1 1 34 34 GLN H H 1 8.375 0.020 . 1 . . . A 461 GLN H . 25311 1 194 . 1 1 34 34 GLN HA H 1 3.545 0.020 . 1 . . . A 461 GLN HA . 25311 1 195 . 1 1 34 34 GLN HB2 H 1 1.791 0.020 . 2 . . . A 461 GLN HB2 . 25311 1 196 . 1 1 34 34 GLN HB3 H 1 1.749 0.020 . 2 . . . A 461 GLN HB3 . 25311 1 197 . 1 1 34 34 GLN HG2 H 1 2.136 0.020 . 2 . . . A 461 GLN HG2 . 25311 1 198 . 1 1 34 34 GLN HE21 H 1 7.412 0.020 . 2 . . . A 461 GLN HE21 . 25311 1 199 . 1 1 34 34 GLN HE22 H 1 6.707 0.020 . 2 . . . A 461 GLN HE22 . 25311 1 200 . 1 1 35 35 GLU H H 1 8.955 0.020 . 1 . . . A 462 GLU H . 25311 1 201 . 1 1 35 35 GLU HA H 1 3.925 0.020 . 1 . . . A 462 GLU HA . 25311 1 202 . 1 1 35 35 GLU HB2 H 1 1.825 0.020 . 2 . . . A 462 GLU HB2 . 25311 1 203 . 1 1 35 35 GLU HB3 H 1 1.788 0.020 . 2 . . . A 462 GLU HB3 . 25311 1 204 . 1 1 35 35 GLU HG2 H 1 2.080 0.020 . 2 . . . A 462 GLU HG2 . 25311 1 205 . 1 1 36 36 LEU H H 1 7.328 0.020 . 1 . . . A 463 LEU H . 25311 1 206 . 1 1 36 36 LEU HA H 1 4.181 0.020 . 1 . . . A 463 LEU HA . 25311 1 207 . 1 1 36 36 LEU HB2 H 1 1.170 0.020 . 2 . . . A 463 LEU HB2 . 25311 1 208 . 1 1 36 36 LEU HB3 H 1 1.028 0.020 . 2 . . . A 463 LEU HB3 . 25311 1 209 . 1 1 36 36 LEU HG H 1 1.367 0.020 . 1 . . . A 463 LEU HG . 25311 1 210 . 1 1 36 36 LEU HD11 H 1 0.643 0.020 . 2 . . . A 463 LEU HD11 . 25311 1 211 . 1 1 36 36 LEU HD12 H 1 0.643 0.020 . 2 . . . A 463 LEU HD12 . 25311 1 212 . 1 1 36 36 LEU HD13 H 1 0.643 0.020 . 2 . . . A 463 LEU HD13 . 25311 1 213 . 1 1 36 36 LEU HD21 H 1 0.505 0.020 . 2 . . . A 463 LEU HD21 . 25311 1 214 . 1 1 36 36 LEU HD22 H 1 0.505 0.020 . 2 . . . A 463 LEU HD22 . 25311 1 215 . 1 1 36 36 LEU HD23 H 1 0.505 0.020 . 2 . . . A 463 LEU HD23 . 25311 1 216 . 1 1 37 37 LYS H H 1 7.412 0.020 . 1 . . . A 464 LYS H . 25311 1 217 . 1 1 37 37 LYS HA H 1 3.726 0.020 . 1 . . . A 464 LYS HA . 25311 1 218 . 1 1 37 37 LYS HB2 H 1 1.582 0.020 . 2 . . . A 464 LYS HB2 . 25311 1 219 . 1 1 37 37 LYS HB3 H 1 1.490 0.020 . 2 . . . A 464 LYS HB3 . 25311 1 220 . 1 1 37 37 LYS HG2 H 1 1.168 0.020 . 2 . . . A 464 LYS HG2 . 25311 1 stop_ save_