data_4714 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4714 _Entry.Title ; Structural analysis of WW domains and design of a WW prototype ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-04-11 _Entry.Accession_date 2000-04-17 _Entry.Last_release_date 2000-06-15 _Entry.Original_release_date 2000-06-15 _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 Maria Macias . J . 4714 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4714 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 253 4714 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 . . 2000-06-15 2000-04-11 original author . 4714 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4714 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20264516 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural analysis of WW domains and design of a WW prototype' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full 'Nature Structural Biology' _Citation.Journal_volume 7 _Citation.Journal_issue 5 _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 375 _Citation.Page_last 379 _Citation.Year 2000 _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 Maria Macias . J. . 4714 1 2 V. Gervais . . . 4714 1 3 C. Civera . . . 4714 1 4 H. Oschkinat . . . 4714 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'WW domain' 4714 1 'protein design' 4714 1 'signal transduction' 4714 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_FMPWW28 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_FMPWW28 _Assembly.Entry_ID 4714 _Assembly.ID 1 _Assembly.Name 'Formin binding WW domain' _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 4714 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 'Formin binding 28 WW domain' 1 $FMPWW28 . . . native . . . . . 4714 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Formin binding WW domain' system 4714 1 FMPWW28 abbreviation 4714 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FMPWW28 _Entity.Sf_category entity _Entity.Sf_framecode FMPWW28 _Entity.Entry_ID 4714 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Formin binding WW domain' _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 ; GSMGATAVSEWTEYKTADGK TYYYNNRTLESTWEKPQELK ; _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 40 _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 2015-11-24 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 . . . . . 92.50 37 100.00 100.00 1.33e-16 . . . . 4714 1 2 no BMRB 11008 . FBP28WW2 . . . . . 92.50 37 100.00 100.00 1.33e-16 . . . . 4714 1 3 no BMRB 15453 . FBP28WW2 . . . . . 92.50 37 100.00 100.00 1.33e-16 . . . . 4714 1 4 no BMRB 25309 . entity . . . . . 92.50 37 97.30 97.30 1.55e-15 . . . . 4714 1 5 no BMRB 25310 . entity . . . . . 92.50 37 97.30 97.30 1.10e-15 . . . . 4714 1 6 no BMRB 25311 . entity . . . . . 92.50 37 97.30 100.00 7.51e-16 . . . . 4714 1 7 no BMRB 25678 . entity . . . . . 92.50 37 97.30 97.30 2.21e-15 . . . . 4714 1 8 no BMRB 25679 . entity . . . . . 92.50 37 97.30 97.30 2.23e-15 . . . . 4714 1 9 no BMRB 25680 . entity . . . . . 92.50 37 97.30 97.30 2.00e-15 . . . . 4714 1 10 no BMRB 25681 . entity . . . . . 92.50 37 97.30 97.30 1.72e-15 . . . . 4714 1 11 no BMRB 25682 . entity . . . . . 92.50 37 97.30 97.30 8.28e-16 . . . . 4714 1 12 no BMRB 25683 . entity . . . . . 92.50 37 97.30 97.30 1.47e-15 . . . . 4714 1 13 no PDB 1E0L . "Fbp28ww Domain From Mus Musculus" . . . . . 92.50 37 100.00 100.00 1.33e-16 . . . . 4714 1 14 no PDB 2JUP . "Fbp28ww2 Domain In Complex With The Pplipppp Peptide" . . . . . 92.50 37 100.00 100.00 1.33e-16 . . . . 4714 1 15 no PDB 2MW9 . "Nmr Structure Of Fbp28 Ww2 Y438r Mutant" . . . . . 92.50 37 97.30 97.30 1.55e-15 . . . . 4714 1 16 no PDB 2MWA . "Nmr Structure Of Fbp28 Ww2 Mutant Y446l" . . . . . 92.50 37 97.30 97.30 1.10e-15 . . . . 4714 1 17 no PDB 2MWB . "Fbp28 Ww2 Mutant W457f" . . . . . 92.50 37 97.30 100.00 7.51e-16 . . . . 4714 1 18 no PDB 2N4R . "Nmr Structure Of Fbp28 Ww Domain L453d Mutant" . . . . . 92.50 37 97.30 97.30 2.21e-15 . . . . 4714 1 19 no PDB 2N4S . "Nmr Structure Of Fbp28 Ww Domain L453e Mutant" . . . . . 92.50 37 97.30 97.30 2.23e-15 . . . . 4714 1 20 no PDB 2N4T . "Nmr Structure Of Fbp28 Ww Domain L453w Mutant" . . . . . 92.50 37 97.30 97.30 2.00e-15 . . . . 4714 1 21 no PDB 2N4U . "Nmr Structure Of Fbp28 Ww Domain E454y Mutant" . . . . . 92.50 37 97.30 97.30 1.72e-15 . . . . 4714 1 22 no PDB 2N4V . "Nmr Structure Of Fbp28 Ww Domain T456d Mutant" . . . . . 92.50 37 97.30 97.30 8.28e-16 . . . . 4714 1 23 no PDB 2N4W . "Nmr Structure Of Fbp28 Ww Domain T456y Mutant" . . . . . 92.50 37 97.30 97.30 1.47e-15 . . . . 4714 1 24 no PDB 2NNT . "General Structural Motifs Of Amyloid Protofilaments" . . . . . 100.00 40 97.50 100.00 8.51e-19 . . . . 4714 1 25 no PDB 2RLY . "Fbp28ww2 Domain In Complex With Ptppplpp Peptide" . . . . . 92.50 37 100.00 100.00 1.33e-16 . . . . 4714 1 26 no PDB 2RM0 . "Fbp28ww2 Domain In Complex With A Ppplipppp Peptide" . . . . . 92.50 37 100.00 100.00 1.33e-16 . . . . 4714 1 27 no GB AAC52477 . "FBP 28, partial [Mus musculus]" . . . . . 65.00 26 100.00 100.00 9.67e-09 . . . . 4714 1 28 no GB EGW05321 . "Transcription elongation regulator 1 [Cricetulus griseus]" . . . . . 92.50 414 100.00 100.00 2.22e-16 . . . . 4714 1 29 no GB EHB12574 . "Transcription elongation regulator 1-like protein [Heterocephalus glaber]" . . . . . 85.00 967 100.00 100.00 6.20e-14 . . . . 4714 1 30 no GB ELW66441 . "Transcription elongation regulator 1, partial [Tupaia chinensis]" . . . . . 85.00 1001 100.00 100.00 6.12e-14 . . . . 4714 1 31 no GB EMP40899 . "Transcription elongation regulator 1 [Chelonia mydas]" . . . . . 85.00 945 97.06 100.00 1.61e-13 . . . . 4714 1 32 no REF XP_004697122 . "PREDICTED: transcription elongation regulator 1 [Echinops telfairi]" . . . . . 85.00 1004 100.00 100.00 6.56e-14 . . . . 4714 1 33 no REF XP_006977759 . "PREDICTED: transcription elongation regulator 1 [Peromyscus maniculatus bairdii]" . . . . . 92.50 1057 100.00 100.00 8.25e-16 . . . . 4714 1 34 no REF XP_007653449 . "PREDICTED: uncharacterized protein LOC100076344 [Ornithorhynchus anatinus]" . . . . . 85.00 774 100.00 100.00 2.28e-14 . . . . 4714 1 35 no REF XP_008253407 . "PREDICTED: transcription elongation regulator 1 isoform X9 [Oryctolagus cuniculus]" . . . . . 85.00 770 100.00 100.00 6.12e-14 . . . . 4714 1 36 no REF XP_008926141 . "PREDICTED: transcription elongation regulator 1 [Manacus vitellinus]" . . . . . 85.00 814 100.00 100.00 5.66e-14 . . . . 4714 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Formin binding WW domain' common 4714 1 FMPWW28 abbreviation 4714 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 -2 GLY . 4714 1 2 -1 SER . 4714 1 3 0 MET . 4714 1 4 1 GLY . 4714 1 5 2 ALA . 4714 1 6 3 THR . 4714 1 7 4 ALA . 4714 1 8 5 VAL . 4714 1 9 6 SER . 4714 1 10 7 GLU . 4714 1 11 8 TRP . 4714 1 12 9 THR . 4714 1 13 10 GLU . 4714 1 14 11 TYR . 4714 1 15 12 LYS . 4714 1 16 13 THR . 4714 1 17 14 ALA . 4714 1 18 15 ASP . 4714 1 19 16 GLY . 4714 1 20 17 LYS . 4714 1 21 18 THR . 4714 1 22 19 TYR . 4714 1 23 20 TYR . 4714 1 24 21 TYR . 4714 1 25 22 ASN . 4714 1 26 23 ASN . 4714 1 27 24 ARG . 4714 1 28 25 THR . 4714 1 29 26 LEU . 4714 1 30 27 GLU . 4714 1 31 28 SER . 4714 1 32 29 THR . 4714 1 33 30 TRP . 4714 1 34 31 GLU . 4714 1 35 32 LYS . 4714 1 36 33 PRO . 4714 1 37 34 GLN . 4714 1 38 35 GLU . 4714 1 39 36 LEU . 4714 1 40 37 LYS . 4714 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 4714 1 . SER 2 2 4714 1 . MET 3 3 4714 1 . GLY 4 4 4714 1 . ALA 5 5 4714 1 . THR 6 6 4714 1 . ALA 7 7 4714 1 . VAL 8 8 4714 1 . SER 9 9 4714 1 . GLU 10 10 4714 1 . TRP 11 11 4714 1 . THR 12 12 4714 1 . GLU 13 13 4714 1 . TYR 14 14 4714 1 . LYS 15 15 4714 1 . THR 16 16 4714 1 . ALA 17 17 4714 1 . ASP 18 18 4714 1 . GLY 19 19 4714 1 . LYS 20 20 4714 1 . THR 21 21 4714 1 . TYR 22 22 4714 1 . TYR 23 23 4714 1 . TYR 24 24 4714 1 . ASN 25 25 4714 1 . ASN 26 26 4714 1 . ARG 27 27 4714 1 . THR 28 28 4714 1 . LEU 29 29 4714 1 . GLU 30 30 4714 1 . SER 31 31 4714 1 . THR 32 32 4714 1 . TRP 33 33 4714 1 . GLU 34 34 4714 1 . LYS 35 35 4714 1 . PRO 36 36 4714 1 . GLN 37 37 4714 1 . GLU 38 38 4714 1 . LEU 39 39 4714 1 . LYS 40 40 4714 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 4714 _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 $FMPWW28 . 10090 . . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 4714 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 4714 _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 $FMPWW28 . 'recombinant technology' . E.coli . . . . . . . . . . . . . . . . . . . . . . . . . . . 4714 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4714 _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 'Formin binding WW domain' . . . 1 $FMPWW28 . . . 1 3 mM . . . . 4714 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set_1 _Sample_condition_list.Entry_ID 4714 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 n/a 4714 1 temperature 285 0.1 K 4714 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 4714 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . save_ save_xeasy _Software.Sf_category software _Software.Sf_framecode xeasy _Software.Entry_ID 4714 _Software.ID 2 _Software.Name xeasy _Software.Version 1.3.13 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4714 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4714 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4714 _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_spectrometer1 Bruker DRX . 500 . . . 4714 1 2 NMR_spectrometer2 Bruker DRX . 600 . . . 4714 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 4714 _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 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4714 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4714 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 4714 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4714 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 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_ #################### # 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 4714 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal spherical parallel_to_Bo . . . . . . 4714 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 4714 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_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 . 4714 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 5 5 ALA H H 1 8.080 0.02 . 1 . . . . . . . . 4714 1 2 . 1 1 5 5 ALA HA H 1 4.100 0.02 . 1 . . . . . . . . 4714 1 3 . 1 1 5 5 ALA HB1 H 1 1.150 0.02 . 1 . . . . . . . . 4714 1 4 . 1 1 5 5 ALA HB2 H 1 1.150 0.02 . 1 . . . . . . . . 4714 1 5 . 1 1 5 5 ALA HB3 H 1 1.150 0.02 . 1 . . . . . . . . 4714 1 6 . 1 1 6 6 THR H H 1 8.170 0.02 . 1 . . . . . . . . 4714 1 7 . 1 1 6 6 THR HA H 1 4.050 0.02 . 1 . . . . . . . . 4714 1 8 . 1 1 6 6 THR HB H 1 3.940 0.02 . 1 . . . . . . . . 4714 1 9 . 1 1 6 6 THR HG21 H 1 0.970 0.02 . 1 . . . . . . . . 4714 1 10 . 1 1 6 6 THR HG22 H 1 0.970 0.02 . 1 . . . . . . . . 4714 1 11 . 1 1 6 6 THR HG23 H 1 0.970 0.02 . 1 . . . . . . . . 4714 1 12 . 1 1 7 7 ALA H H 1 8.170 0.02 . 1 . . . . . . . . 4714 1 13 . 1 1 7 7 ALA HA H 1 4.100 0.02 . 1 . . . . . . . . 4714 1 14 . 1 1 7 7 ALA HB1 H 1 1.150 0.02 . 1 . . . . . . . . 4714 1 15 . 1 1 7 7 ALA HB2 H 1 1.150 0.02 . 1 . . . . . . . . 4714 1 16 . 1 1 7 7 ALA HB3 H 1 1.150 0.02 . 1 . . . . . . . . 4714 1 17 . 1 1 8 8 VAL H H 1 8.050 0.02 . 1 . . . . . . . . 4714 1 18 . 1 1 8 8 VAL HA H 1 3.840 0.02 . 1 . . . . . . . . 4714 1 19 . 1 1 8 8 VAL HB H 1 1.820 0.02 . 1 . . . . . . . . 4714 1 20 . 1 1 8 8 VAL HG11 H 1 0.700 0.02 . 1 . . . . . . . . 4714 1 21 . 1 1 8 8 VAL HG12 H 1 0.700 0.02 . 1 . . . . . . . . 4714 1 22 . 1 1 8 8 VAL HG13 H 1 0.700 0.02 . 1 . . . . . . . . 4714 1 23 . 1 1 8 8 VAL HG21 H 1 0.700 0.02 . 1 . . . . . . . . 4714 1 24 . 1 1 8 8 VAL HG22 H 1 0.700 0.02 . 1 . . . . . . . . 4714 1 25 . 1 1 8 8 VAL HG23 H 1 0.700 0.02 . 1 . . . . . . . . 4714 1 26 . 1 1 9 9 SER H H 1 8.220 0.02 . 1 . . . . . . . . 4714 1 27 . 1 1 9 9 SER HA H 1 4.250 0.02 . 1 . . . . . . . . 4714 1 28 . 1 1 9 9 SER HB2 H 1 3.770 0.02 . 2 . . . . . . . . 4714 1 29 . 1 1 9 9 SER HB3 H 1 3.640 0.02 . 2 . . . . . . . . 4714 1 30 . 1 1 10 10 GLU H H 1 8.630 0.02 . 1 . . . . . . . . 4714 1 31 . 1 1 10 10 GLU HA H 1 3.940 0.02 . 1 . . . . . . . . 4714 1 32 . 1 1 10 10 GLU HB2 H 1 1.640 0.02 . 2 . . . . . . . . 4714 1 33 . 1 1 10 10 GLU HB3 H 1 1.560 0.02 . 2 . . . . . . . . 4714 1 34 . 1 1 10 10 GLU HG2 H 1 1.740 0.02 . 1 . . . . . . . . 4714 1 35 . 1 1 10 10 GLU HG3 H 1 1.740 0.02 . 1 . . . . . . . . 4714 1 36 . 1 1 11 11 TRP H H 1 8.040 0.02 . 1 . . . . . . . . 4714 1 37 . 1 1 11 11 TRP HA H 1 5.100 0.02 . 1 . . . . . . . . 4714 1 38 . 1 1 11 11 TRP HB2 H 1 2.860 0.02 . 2 . . . . . . . . 4714 1 39 . 1 1 11 11 TRP HB3 H 1 2.670 0.02 . 2 . . . . . . . . 4714 1 40 . 1 1 11 11 TRP HD1 H 1 6.950 0.02 . 1 . . . . . . . . 4714 1 41 . 1 1 11 11 TRP HE3 H 1 7.090 0.02 . 1 . . . . . . . . 4714 1 42 . 1 1 11 11 TRP HZ3 H 1 6.720 0.02 . 1 . . . . . . . . 4714 1 43 . 1 1 11 11 TRP HZ2 H 1 7.260 0.02 . 1 . . . . . . . . 4714 1 44 . 1 1 11 11 TRP HH2 H 1 6.850 0.02 . 1 . . . . . . . . 4714 1 45 . 1 1 12 12 THR H H 1 9.260 0.02 . 1 . . . . . . . . 4714 1 46 . 1 1 12 12 THR HA H 1 4.290 0.02 . 1 . . . . . . . . 4714 1 47 . 1 1 12 12 THR HB H 1 3.640 0.02 . 1 . . . . . . . . 4714 1 48 . 1 1 12 12 THR HG21 H 1 0.640 0.02 . 1 . . . . . . . . 4714 1 49 . 1 1 12 12 THR HG22 H 1 0.640 0.02 . 1 . . . . . . . . 4714 1 50 . 1 1 12 12 THR HG23 H 1 0.640 0.02 . 1 . . . . . . . . 4714 1 51 . 1 1 13 13 GLU H H 1 8.350 0.02 . 1 . . . . . . . . 4714 1 52 . 1 1 13 13 GLU HA H 1 4.150 0.02 . 1 . . . . . . . . 4714 1 53 . 1 1 13 13 GLU HB2 H 1 1.570 0.02 . 1 . . . . . . . . 4714 1 54 . 1 1 13 13 GLU HB3 H 1 1.570 0.02 . 1 . . . . . . . . 4714 1 55 . 1 1 13 13 GLU HG2 H 1 1.570 0.02 . 1 . . . . . . . . 4714 1 56 . 1 1 13 13 GLU HG3 H 1 1.570 0.02 . 1 . . . . . . . . 4714 1 57 . 1 1 14 14 TYR H H 1 8.410 0.02 . 1 . . . . . . . . 4714 1 58 . 1 1 14 14 TYR HA H 1 4.330 0.02 . 1 . . . . . . . . 4714 1 59 . 1 1 14 14 TYR HB2 H 1 2.260 0.02 . 1 . . . . . . . . 4714 1 60 . 1 1 14 14 TYR HB3 H 1 0.940 0.02 . 2 . . . . . . . . 4714 1 61 . 1 1 14 14 TYR HD1 H 1 6.580 0.02 . 1 . . . . . . . . 4714 1 62 . 1 1 14 14 TYR HE1 H 1 6.330 0.02 . 1 . . . . . . . . 4714 1 63 . 1 1 14 14 TYR HE2 H 1 6.330 0.02 . 1 . . . . . . . . 4714 1 64 . 1 1 14 14 TYR HD2 H 1 6.580 0.02 . 1 . . . . . . . . 4714 1 65 . 1 1 15 15 LYS H H 1 8.000 0.02 . 1 . . . . . . . . 4714 1 66 . 1 1 15 15 LYS HA H 1 5.230 0.02 . 1 . . . . . . . . 4714 1 67 . 1 1 15 15 LYS HB2 H 1 1.450 0.02 . 2 . . . . . . . . 4714 1 68 . 1 1 15 15 LYS HB3 H 1 1.380 0.02 . 2 . . . . . . . . 4714 1 69 . 1 1 15 15 LYS HG2 H 1 1.290 0.02 . 1 . . . . . . . . 4714 1 70 . 1 1 15 15 LYS HG3 H 1 1.290 0.02 . 1 . . . . . . . . 4714 1 71 . 1 1 15 15 LYS HD2 H 1 1.110 0.02 . 1 . . . . . . . . 4714 1 72 . 1 1 15 15 LYS HD3 H 1 1.110 0.02 . 1 . . . . . . . . 4714 1 73 . 1 1 15 15 LYS HE2 H 1 2.630 0.02 . 1 . . . . . . . . 4714 1 74 . 1 1 15 15 LYS HE3 H 1 2.630 0.02 . 1 . . . . . . . . 4714 1 75 . 1 1 16 16 THR H H 1 9.090 0.02 . 1 . . . . . . . . 4714 1 76 . 1 1 16 16 THR HA H 1 4.580 0.02 . 1 . . . . . . . . 4714 1 77 . 1 1 16 16 THR HB H 1 4.420 0.02 . 1 . . . . . . . . 4714 1 78 . 1 1 16 16 THR HG21 H 1 1.300 0.02 . 1 . . . . . . . . 4714 1 79 . 1 1 16 16 THR HG22 H 1 1.300 0.02 . 1 . . . . . . . . 4714 1 80 . 1 1 16 16 THR HG23 H 1 1.300 0.02 . 1 . . . . . . . . 4714 1 81 . 1 1 17 17 ALA H H 1 9.040 0.02 . 1 . . . . . . . . 4714 1 82 . 1 1 17 17 ALA HA H 1 3.920 0.02 . 1 . . . . . . . . 4714 1 83 . 1 1 17 17 ALA HB1 H 1 1.250 0.02 . 1 . . . . . . . . 4714 1 84 . 1 1 17 17 ALA HB2 H 1 1.250 0.02 . 1 . . . . . . . . 4714 1 85 . 1 1 17 17 ALA HB3 H 1 1.250 0.02 . 1 . . . . . . . . 4714 1 86 . 1 1 18 18 ASP H H 1 7.840 0.02 . 1 . . . . . . . . 4714 1 87 . 1 1 18 18 ASP HA H 1 3.920 0.02 . 1 . . . . . . . . 4714 1 88 . 1 1 18 18 ASP HB2 H 1 2.600 0.02 . 2 . . . . . . . . 4714 1 89 . 1 1 18 18 ASP HB3 H 1 2.420 0.02 . 2 . . . . . . . . 4714 1 90 . 1 1 19 19 GLY H H 1 7.790 0.02 . 1 . . . . . . . . 4714 1 91 . 1 1 19 19 GLY HA2 H 1 3.950 0.02 . 1 . . . . . . . . 4714 1 92 . 1 1 19 19 GLY HA3 H 1 3.390 0.02 . 1 . . . . . . . . 4714 1 93 . 1 1 20 20 LYS H H 1 7.710 0.02 . 1 . . . . . . . . 4714 1 94 . 1 1 20 20 LYS HA H 1 4.320 0.02 . 1 . . . . . . . . 4714 1 95 . 1 1 20 20 LYS HB2 H 1 1.750 0.02 . 2 . . . . . . . . 4714 1 96 . 1 1 20 20 LYS HB3 H 1 1.280 0.02 . 2 . . . . . . . . 4714 1 97 . 1 1 20 20 LYS HG2 H 1 1.100 0.02 . 1 . . . . . . . . 4714 1 98 . 1 1 20 20 LYS HG3 H 1 1.100 0.02 . 1 . . . . . . . . 4714 1 99 . 1 1 20 20 LYS HD2 H 1 1.100 0.02 . 1 . . . . . . . . 4714 1 100 . 1 1 20 20 LYS HD3 H 1 1.100 0.02 . 1 . . . . . . . . 4714 1 101 . 1 1 20 20 LYS HE2 H 1 2.490 0.02 . 1 . . . . . . . . 4714 1 102 . 1 1 20 20 LYS HE3 H 1 2.490 0.02 . 1 . . . . . . . . 4714 1 103 . 1 1 21 21 THR H H 1 8.540 0.02 . 1 . . . . . . . . 4714 1 104 . 1 1 21 21 THR HA H 1 4.740 0.02 . 1 . . . . . . . . 4714 1 105 . 1 1 21 21 THR HB H 1 3.670 0.02 . 1 . . . . . . . . 4714 1 106 . 1 1 21 21 THR HG21 H 1 0.640 0.02 . 1 . . . . . . . . 4714 1 107 . 1 1 21 21 THR HG22 H 1 0.640 0.02 . 1 . . . . . . . . 4714 1 108 . 1 1 21 21 THR HG23 H 1 0.640 0.02 . 1 . . . . . . . . 4714 1 109 . 1 1 22 22 TYR H H 1 8.530 0.02 . 1 . . . . . . . . 4714 1 110 . 1 1 22 22 TYR HA H 1 4.450 0.02 . 1 . . . . . . . . 4714 1 111 . 1 1 22 22 TYR HB2 H 1 2.060 0.02 . 2 . . . . . . . . 4714 1 112 . 1 1 22 22 TYR HB3 H 1 2.000 0.02 . 2 . . . . . . . . 4714 1 113 . 1 1 22 22 TYR HD1 H 1 6.490 0.02 . 1 . . . . . . . . 4714 1 114 . 1 1 22 22 TYR HE1 H 1 6.110 0.02 . 1 . . . . . . . . 4714 1 115 . 1 1 22 22 TYR HE2 H 1 6.110 0.02 . 1 . . . . . . . . 4714 1 116 . 1 1 22 22 TYR HD2 H 1 6.490 0.02 . 1 . . . . . . . . 4714 1 117 . 1 1 23 23 TYR H H 1 8.670 0.02 . 1 . . . . . . . . 4714 1 118 . 1 1 23 23 TYR HA H 1 4.930 0.02 . 1 . . . . . . . . 4714 1 119 . 1 1 23 23 TYR HB2 H 1 2.430 0.02 . 1 . . . . . . . . 4714 1 120 . 1 1 23 23 TYR HB3 H 1 2.430 0.02 . 1 . . . . . . . . 4714 1 121 . 1 1 23 23 TYR HD1 H 1 6.440 0.02 . 1 . . . . . . . . 4714 1 122 . 1 1 23 23 TYR HE1 H 1 6.390 0.02 . 1 . . . . . . . . 4714 1 123 . 1 1 23 23 TYR HE2 H 1 6.390 0.02 . 1 . . . . . . . . 4714 1 124 . 1 1 23 23 TYR HD2 H 1 6.440 0.02 . 1 . . . . . . . . 4714 1 125 . 1 1 24 24 TYR H H 1 9.190 0.02 . 1 . . . . . . . . 4714 1 126 . 1 1 24 24 TYR HA H 1 5.390 0.02 . 1 . . . . . . . . 4714 1 127 . 1 1 24 24 TYR HB2 H 1 2.690 0.02 . 1 . . . . . . . . 4714 1 128 . 1 1 24 24 TYR HB3 H 1 2.690 0.02 . 1 . . . . . . . . 4714 1 129 . 1 1 24 24 TYR HD1 H 1 6.770 0.02 . 1 . . . . . . . . 4714 1 130 . 1 1 24 24 TYR HE1 H 1 6.380 0.02 . 1 . . . . . . . . 4714 1 131 . 1 1 24 24 TYR HE2 H 1 6.380 0.02 . 1 . . . . . . . . 4714 1 132 . 1 1 24 24 TYR HD2 H 1 6.770 0.02 . 1 . . . . . . . . 4714 1 133 . 1 1 25 25 ASN H H 1 8.060 0.02 . 1 . . . . . . . . 4714 1 134 . 1 1 25 25 ASN HA H 1 4.070 0.02 . 1 . . . . . . . . 4714 1 135 . 1 1 25 25 ASN HB2 H 1 2.150 0.02 . 1 . . . . . . . . 4714 1 136 . 1 1 25 25 ASN HD21 H 1 7.260 0.02 . 2 . . . . . . . . 4714 1 137 . 1 1 25 25 ASN HD22 H 1 7.000 0.02 . 2 . . . . . . . . 4714 1 138 . 1 1 26 26 ASN H H 1 8.300 0.02 . 1 . . . . . . . . 4714 1 139 . 1 1 26 26 ASN HA H 1 3.910 0.02 . 1 . . . . . . . . 4714 1 140 . 1 1 26 26 ASN HB2 H 1 2.510 0.02 . 1 . . . . . . . . 4714 1 141 . 1 1 26 26 ASN HB3 H 1 2.510 0.02 . 1 . . . . . . . . 4714 1 142 . 1 1 26 26 ASN HD21 H 1 7.140 0.02 . 2 . . . . . . . . 4714 1 143 . 1 1 26 26 ASN HD22 H 1 6.980 0.02 . 2 . . . . . . . . 4714 1 144 . 1 1 27 27 ARG H H 1 8.350 0.02 . 1 . . . . . . . . 4714 1 145 . 1 1 27 27 ARG HA H 1 4.050 0.02 . 1 . . . . . . . . 4714 1 146 . 1 1 27 27 ARG HB2 H 1 1.680 0.02 . 2 . . . . . . . . 4714 1 147 . 1 1 27 27 ARG HB3 H 1 1.360 0.02 . 2 . . . . . . . . 4714 1 148 . 1 1 27 27 ARG HG2 H 1 1.220 0.02 . 2 . . . . . . . . 4714 1 149 . 1 1 27 27 ARG HG3 H 1 1.010 0.02 . 2 . . . . . . . . 4714 1 150 . 1 1 27 27 ARG HD2 H 1 3.730 0.02 . 2 . . . . . . . . 4714 1 151 . 1 1 27 27 ARG HD3 H 1 3.010 0.02 . 2 . . . . . . . . 4714 1 152 . 1 1 27 27 ARG HE H 1 7.800 0.02 . 1 . . . . . . . . 4714 1 153 . 1 1 28 28 THR H H 1 7.760 0.02 . 1 . . . . . . . . 4714 1 154 . 1 1 28 28 THR HA H 1 3.940 0.02 . 1 . . . . . . . . 4714 1 155 . 1 1 28 28 THR HB H 1 3.740 0.02 . 1 . . . . . . . . 4714 1 156 . 1 1 28 28 THR HG21 H 1 0.690 0.02 . 1 . . . . . . . . 4714 1 157 . 1 1 28 28 THR HG22 H 1 0.690 0.02 . 1 . . . . . . . . 4714 1 158 . 1 1 28 28 THR HG23 H 1 0.690 0.02 . 1 . . . . . . . . 4714 1 159 . 1 1 29 29 LEU H H 1 7.650 0.02 . 1 . . . . . . . . 4714 1 160 . 1 1 29 29 LEU HA H 1 3.530 0.02 . 1 . . . . . . . . 4714 1 161 . 1 1 29 29 LEU HB2 H 1 1.460 0.02 . 2 . . . . . . . . 4714 1 162 . 1 1 29 29 LEU HB3 H 1 1.040 0.02 . 2 . . . . . . . . 4714 1 163 . 1 1 29 29 LEU HG H 1 1.850 0.02 . 1 . . . . . . . . 4714 1 164 . 1 1 29 29 LEU HD11 H 1 0.600 0.02 . 2 . . . . . . . . 4714 1 165 . 1 1 29 29 LEU HD12 H 1 0.600 0.02 . 2 . . . . . . . . 4714 1 166 . 1 1 29 29 LEU HD13 H 1 0.600 0.02 . 2 . . . . . . . . 4714 1 167 . 1 1 29 29 LEU HD21 H 1 0.510 0.02 . 2 . . . . . . . . 4714 1 168 . 1 1 29 29 LEU HD22 H 1 0.510 0.02 . 2 . . . . . . . . 4714 1 169 . 1 1 29 29 LEU HD23 H 1 0.510 0.02 . 2 . . . . . . . . 4714 1 170 . 1 1 30 30 GLU H H 1 6.940 0.02 . 1 . . . . . . . . 4714 1 171 . 1 1 30 30 GLU HA H 1 4.060 0.02 . 1 . . . . . . . . 4714 1 172 . 1 1 30 30 GLU HB2 H 1 1.660 0.02 . 2 . . . . . . . . 4714 1 173 . 1 1 30 30 GLU HB3 H 1 1.510 0.02 . 2 . . . . . . . . 4714 1 174 . 1 1 30 30 GLU HG2 H 1 2.000 0.02 . 2 . . . . . . . . 4714 1 175 . 1 1 30 30 GLU HG3 H 1 1.860 0.02 . 2 . . . . . . . . 4714 1 176 . 1 1 31 31 SER H H 1 8.260 0.02 . 1 . . . . . . . . 4714 1 177 . 1 1 31 31 SER HA H 1 5.790 0.02 . 1 . . . . . . . . 4714 1 178 . 1 1 31 31 SER HB2 H 1 3.440 0.02 . 1 . . . . . . . . 4714 1 179 . 1 1 31 31 SER HB3 H 1 3.440 0.02 . 1 . . . . . . . . 4714 1 180 . 1 1 32 32 THR H H 1 9.170 0.02 . 1 . . . . . . . . 4714 1 181 . 1 1 32 32 THR HA H 1 4.580 0.02 . 1 . . . . . . . . 4714 1 182 . 1 1 32 32 THR HB H 1 4.030 0.02 . 1 . . . . . . . . 4714 1 183 . 1 1 32 32 THR HG21 H 1 0.940 0.02 . 1 . . . . . . . . 4714 1 184 . 1 1 32 32 THR HG22 H 1 0.940 0.02 . 1 . . . . . . . . 4714 1 185 . 1 1 32 32 THR HG23 H 1 0.940 0.02 . 1 . . . . . . . . 4714 1 186 . 1 1 33 33 TRP H H 1 8.280 0.02 . 1 . . . . . . . . 4714 1 187 . 1 1 33 33 TRP HA H 1 4.760 0.02 . 1 . . . . . . . . 4714 1 188 . 1 1 33 33 TRP HB2 H 1 3.390 0.02 . 1 . . . . . . . . 4714 1 189 . 1 1 33 33 TRP HB3 H 1 3.390 0.02 . 1 . . . . . . . . 4714 1 190 . 1 1 33 33 TRP HD1 H 1 7.140 0.02 . 1 . . . . . . . . 4714 1 191 . 1 1 33 33 TRP HE3 H 1 7.820 0.02 . 1 . . . . . . . . 4714 1 192 . 1 1 33 33 TRP HZ3 H 1 6.660 0.02 . 1 . . . . . . . . 4714 1 193 . 1 1 33 33 TRP HZ2 H 1 7.050 0.02 . 1 . . . . . . . . 4714 1 194 . 1 1 33 33 TRP HH2 H 1 6.800 0.02 . 1 . . . . . . . . 4714 1 195 . 1 1 34 34 GLU H H 1 7.960 0.02 . 1 . . . . . . . . 4714 1 196 . 1 1 34 34 GLU HA H 1 4.140 0.02 . 1 . . . . . . . . 4714 1 197 . 1 1 34 34 GLU HB2 H 1 1.540 0.02 . 2 . . . . . . . . 4714 1 198 . 1 1 34 34 GLU HB3 H 1 1.460 0.02 . 2 . . . . . . . . 4714 1 199 . 1 1 34 34 GLU HG2 H 1 1.830 0.02 . 1 . . . . . . . . 4714 1 200 . 1 1 34 34 GLU HG3 H 1 1.830 0.02 . 1 . . . . . . . . 4714 1 201 . 1 1 35 35 LYS H H 1 8.210 0.02 . 1 . . . . . . . . 4714 1 202 . 1 1 35 35 LYS HA H 1 2.440 0.02 . 1 . . . . . . . . 4714 1 203 . 1 1 35 35 LYS HB2 H 1 1.130 0.02 . 1 . . . . . . . . 4714 1 204 . 1 1 35 35 LYS HB3 H 1 1.130 0.02 . 1 . . . . . . . . 4714 1 205 . 1 1 35 35 LYS HG2 H 1 0.790 0.02 . 1 . . . . . . . . 4714 1 206 . 1 1 35 35 LYS HG3 H 1 0.790 0.02 . 1 . . . . . . . . 4714 1 207 . 1 1 35 35 LYS HD2 H 1 1.130 0.02 . 1 . . . . . . . . 4714 1 208 . 1 1 35 35 LYS HD3 H 1 1.130 0.02 . 1 . . . . . . . . 4714 1 209 . 1 1 35 35 LYS HE2 H 1 2.400 0.02 . 1 . . . . . . . . 4714 1 210 . 1 1 35 35 LYS HE3 H 1 2.400 0.02 . 1 . . . . . . . . 4714 1 211 . 1 1 35 35 LYS HZ1 H 1 8.843 0.02 . 1 . . . . . . . . 4714 1 212 . 1 1 35 35 LYS HZ2 H 1 8.843 0.02 . 1 . . . . . . . . 4714 1 213 . 1 1 35 35 LYS HZ3 H 1 8.843 0.02 . 1 . . . . . . . . 4714 1 214 . 1 1 36 36 PRO HA H 1 3.660 0.02 . 1 . . . . . . . . 4714 1 215 . 1 1 36 36 PRO HB2 H 1 1.130 0.02 . 1 . . . . . . . . 4714 1 216 . 1 1 36 36 PRO HB3 H 1 1.130 0.02 . 1 . . . . . . . . 4714 1 217 . 1 1 36 36 PRO HD2 H 1 2.390 0.02 . 2 . . . . . . . . 4714 1 218 . 1 1 36 36 PRO HD3 H 1 1.850 0.02 . 2 . . . . . . . . 4714 1 219 . 1 1 37 37 GLN H H 1 8.350 0.02 . 1 . . . . . . . . 4714 1 220 . 1 1 37 37 GLN HA H 1 3.520 0.02 . 1 . . . . . . . . 4714 1 221 . 1 1 37 37 GLN HB2 H 1 1.700 0.02 . 2 . . . . . . . . 4714 1 222 . 1 1 37 37 GLN HB3 H 1 1.760 0.02 . 2 . . . . . . . . 4714 1 223 . 1 1 37 37 GLN HG2 H 1 2.110 0.02 . 1 . . . . . . . . 4714 1 224 . 1 1 37 37 GLN HG3 H 1 2.110 0.02 . 1 . . . . . . . . 4714 1 225 . 1 1 37 37 GLN HE21 H 1 7.390 0.02 . 2 . . . . . . . . 4714 1 226 . 1 1 37 37 GLN HE22 H 1 6.700 0.02 . 2 . . . . . . . . 4714 1 227 . 1 1 38 38 GLU H H 1 8.900 0.02 . 1 . . . . . . . . 4714 1 228 . 1 1 38 38 GLU HA H 1 3.880 0.02 . 1 . . . . . . . . 4714 1 229 . 1 1 38 38 GLU HB2 H 1 1.760 0.02 . 2 . . . . . . . . 4714 1 230 . 1 1 38 38 GLU HB3 H 1 1.730 0.02 . 2 . . . . . . . . 4714 1 231 . 1 1 38 38 GLU HG2 H 1 2.050 0.02 . 1 . . . . . . . . 4714 1 232 . 1 1 38 38 GLU HG3 H 1 2.050 0.02 . 1 . . . . . . . . 4714 1 233 . 1 1 39 39 LEU H H 1 7.330 0.02 . 1 . . . . . . . . 4714 1 234 . 1 1 39 39 LEU HA H 1 4.170 0.02 . 1 . . . . . . . . 4714 1 235 . 1 1 39 39 LEU HB2 H 1 1.100 0.02 . 2 . . . . . . . . 4714 1 236 . 1 1 39 39 LEU HB3 H 1 1.010 0.02 . 2 . . . . . . . . 4714 1 237 . 1 1 39 39 LEU HG H 1 1.340 0.02 . 1 . . . . . . . . 4714 1 238 . 1 1 39 39 LEU HD11 H 1 0.620 0.02 . 2 . . . . . . . . 4714 1 239 . 1 1 39 39 LEU HD12 H 1 0.620 0.02 . 2 . . . . . . . . 4714 1 240 . 1 1 39 39 LEU HD13 H 1 0.620 0.02 . 2 . . . . . . . . 4714 1 241 . 1 1 39 39 LEU HD21 H 1 0.510 0.02 . 2 . . . . . . . . 4714 1 242 . 1 1 39 39 LEU HD22 H 1 0.510 0.02 . 2 . . . . . . . . 4714 1 243 . 1 1 39 39 LEU HD23 H 1 0.510 0.02 . 2 . . . . . . . . 4714 1 244 . 1 1 40 40 LYS H H 1 7.410 0.02 . 1 . . . . . . . . 4714 1 245 . 1 1 40 40 LYS HA H 1 3.710 0.02 . 1 . . . . . . . . 4714 1 246 . 1 1 40 40 LYS HB2 H 1 1.580 0.02 . 2 . . . . . . . . 4714 1 247 . 1 1 40 40 LYS HB3 H 1 1.460 0.02 . 2 . . . . . . . . 4714 1 248 . 1 1 40 40 LYS HG2 H 1 1.340 0.02 . 2 . . . . . . . . 4714 1 249 . 1 1 40 40 LYS HG3 H 1 1.200 0.02 . 2 . . . . . . . . 4714 1 250 . 1 1 40 40 LYS HD2 H 1 1.130 0.02 . 2 . . . . . . . . 4714 1 251 . 1 1 40 40 LYS HD3 H 1 0.970 0.02 . 2 . . . . . . . . 4714 1 252 . 1 1 40 40 LYS HE2 H 1 2.560 0.02 . 1 . . . . . . . . 4714 1 253 . 1 1 40 40 LYS HE3 H 1 2.560 0.02 . 1 . . . . . . . . 4714 1 stop_ save_