data_25430 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25430 _Entry.Title ; GADD34; PP1-binding domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-14 _Entry.Accession_date 2015-01-14 _Entry.Last_release_date 2015-06-19 _Entry.Original_release_date 2015-06-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 'Meng Shyan' Choy . . . . 25430 2 Wolfgang Peti . . . . 25430 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Brown University' . 25430 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25430 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 25430 '15N chemical shifts' 63 25430 '1H chemical shifts' 252 25430 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 . . 2015-06-19 . original BMRB . 25430 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25430 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.celrep.2015.05.043 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structural and Functional Analysis of the GADD34:PP1 eIF2a Phosphatase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Reports' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 12 _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 1885 _Citation.Page_last 1891 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Meng Shyan' Choy . . . . 25430 1 2 Permeen Yusoff . . . . 25430 1 3 'Irene C.' Lee . . . . 25430 1 4 'Jocelyn C.' Newton . . . . 25430 1 5 'Catherine W.' Goh . . . . 25430 1 6 Rebecca Page . . . . 25430 1 7 Shirish Shenolikar . . . . 25430 1 8 Wolfgang Peti . . . . 25430 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25430 _Assembly.ID 1 _Assembly.Name 'GADD34 PP1 complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 GADD34 1 $GADD34 A . yes native no no . . . 25430 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GADD34 _Entity.Sf_category entity _Entity.Sf_framecode GADD34 _Entity.Entry_ID 25430 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GADD34 _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 ; MKARKVRFSEKVTVHFLAVW AGPAQAARQGPWEQLARDRS RFARRITQAQEELSPCLTPA ARARAWARLRNHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residue 1 represent a non native Met from the start codon. Residue 72-77 represent non-native affinity (His) tag. ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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 . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Protein Phosphatase 1 binding domain' 25430 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 25430 1 2 552 LYS . 25430 1 3 553 ALA . 25430 1 4 554 ARG . 25430 1 5 555 LYS . 25430 1 6 556 VAL . 25430 1 7 557 ARG . 25430 1 8 558 PHE . 25430 1 9 559 SER . 25430 1 10 560 GLU . 25430 1 11 561 LYS . 25430 1 12 562 VAL . 25430 1 13 563 THR . 25430 1 14 564 VAL . 25430 1 15 565 HIS . 25430 1 16 566 PHE . 25430 1 17 567 LEU . 25430 1 18 568 ALA . 25430 1 19 569 VAL . 25430 1 20 570 TRP . 25430 1 21 571 ALA . 25430 1 22 572 GLY . 25430 1 23 573 PRO . 25430 1 24 574 ALA . 25430 1 25 575 GLN . 25430 1 26 576 ALA . 25430 1 27 577 ALA . 25430 1 28 578 ARG . 25430 1 29 579 GLN . 25430 1 30 580 GLY . 25430 1 31 581 PRO . 25430 1 32 582 TRP . 25430 1 33 583 GLU . 25430 1 34 584 GLN . 25430 1 35 585 LEU . 25430 1 36 586 ALA . 25430 1 37 587 ARG . 25430 1 38 588 ASP . 25430 1 39 589 ARG . 25430 1 40 590 SER . 25430 1 41 591 ARG . 25430 1 42 592 PHE . 25430 1 43 593 ALA . 25430 1 44 594 ARG . 25430 1 45 595 ARG . 25430 1 46 596 ILE . 25430 1 47 597 THR . 25430 1 48 598 GLN . 25430 1 49 599 ALA . 25430 1 50 600 GLN . 25430 1 51 601 GLU . 25430 1 52 602 GLU . 25430 1 53 603 LEU . 25430 1 54 604 SER . 25430 1 55 605 PRO . 25430 1 56 606 CYS . 25430 1 57 607 LEU . 25430 1 58 608 THR . 25430 1 59 609 PRO . 25430 1 60 610 ALA . 25430 1 61 611 ALA . 25430 1 62 612 ARG . 25430 1 63 613 ALA . 25430 1 64 614 ARG . 25430 1 65 615 ALA . 25430 1 66 616 TRP . 25430 1 67 617 ALA . 25430 1 68 618 ARG . 25430 1 69 619 LEU . 25430 1 70 620 ARG . 25430 1 71 621 ASN . 25430 1 72 . HIS . 25430 1 73 . HIS . 25430 1 74 . HIS . 25430 1 75 . HIS . 25430 1 76 . HIS . 25430 1 77 . HIS . 25430 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25430 1 . LYS 2 2 25430 1 . ALA 3 3 25430 1 . ARG 4 4 25430 1 . LYS 5 5 25430 1 . VAL 6 6 25430 1 . ARG 7 7 25430 1 . PHE 8 8 25430 1 . SER 9 9 25430 1 . GLU 10 10 25430 1 . LYS 11 11 25430 1 . VAL 12 12 25430 1 . THR 13 13 25430 1 . VAL 14 14 25430 1 . HIS 15 15 25430 1 . PHE 16 16 25430 1 . LEU 17 17 25430 1 . ALA 18 18 25430 1 . VAL 19 19 25430 1 . TRP 20 20 25430 1 . ALA 21 21 25430 1 . GLY 22 22 25430 1 . PRO 23 23 25430 1 . ALA 24 24 25430 1 . GLN 25 25 25430 1 . ALA 26 26 25430 1 . ALA 27 27 25430 1 . ARG 28 28 25430 1 . GLN 29 29 25430 1 . GLY 30 30 25430 1 . PRO 31 31 25430 1 . TRP 32 32 25430 1 . GLU 33 33 25430 1 . GLN 34 34 25430 1 . LEU 35 35 25430 1 . ALA 36 36 25430 1 . ARG 37 37 25430 1 . ASP 38 38 25430 1 . ARG 39 39 25430 1 . SER 40 40 25430 1 . ARG 41 41 25430 1 . PHE 42 42 25430 1 . ALA 43 43 25430 1 . ARG 44 44 25430 1 . ARG 45 45 25430 1 . ILE 46 46 25430 1 . THR 47 47 25430 1 . GLN 48 48 25430 1 . ALA 49 49 25430 1 . GLN 50 50 25430 1 . GLU 51 51 25430 1 . GLU 52 52 25430 1 . LEU 53 53 25430 1 . SER 54 54 25430 1 . PRO 55 55 25430 1 . CYS 56 56 25430 1 . LEU 57 57 25430 1 . THR 58 58 25430 1 . PRO 59 59 25430 1 . ALA 60 60 25430 1 . ALA 61 61 25430 1 . ARG 62 62 25430 1 . ALA 63 63 25430 1 . ARG 64 64 25430 1 . ALA 65 65 25430 1 . TRP 66 66 25430 1 . ALA 67 67 25430 1 . ARG 68 68 25430 1 . LEU 69 69 25430 1 . ARG 70 70 25430 1 . ASN 71 71 25430 1 . HIS 72 72 25430 1 . HIS 73 73 25430 1 . HIS 74 74 25430 1 . HIS 75 75 25430 1 . HIS 76 76 25430 1 . HIS 77 77 25430 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 25430 _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 $GADD34 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . PPP1R15A Codon-optimized 25430 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 25430 _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 $GADD34 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pJexpress411 . . . 25430 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25430 _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 GADD34 '[U-98% 13C; U-98% 15N]' . . 1 $GADD34 . . 1 . . mM . . . . 25430 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25430 1 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 25430 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25430 _Sample.ID 2 _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 GADD34 '[U-98% 15N]' . . 1 $GADD34 . . 1 . . mM . . . . 25430 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25430 2 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 25430 2 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 25430 _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 'ionic strength' 20 . mM 25430 1 pH 5.5 . pH 25430 1 pressure 1 . atm 25430 1 temperature 298 . K 25430 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25430 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25430 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25430 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25430 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25430 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25430 2 processing 25430 2 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 25430 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25430 _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 . 500 . . . 25430 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 25430 _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-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25430 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25430 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25430 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25430 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25430 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25430 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25430 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 25430 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 25430 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 25430 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 25430 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 25430 _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 3 '3D HNCA' . . . 25430 1 4 '3D HNCACB' . . . 25430 1 6 '3D HNCO' . . . 25430 1 7 '3D HN(CO)CA' . . . 25430 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 ALA H H 1 8.383 0.000 . . . . . . 553 ALA H . 25430 1 2 . 1 1 3 3 ALA HA H 1 4.106 0.000 . . . . . . 553 ALA HA . 25430 1 3 . 1 1 3 3 ALA HB1 H 1 1.226 0.000 . . . . . . 553 ALA HB . 25430 1 4 . 1 1 3 3 ALA HB2 H 1 1.226 0.000 . . . . . . 553 ALA HB . 25430 1 5 . 1 1 3 3 ALA HB3 H 1 1.226 0.000 . . . . . . 553 ALA HB . 25430 1 6 . 1 1 3 3 ALA CA C 13 52.285 0.000 . . . . . . 553 ALA CA . 25430 1 7 . 1 1 3 3 ALA CB C 13 19.198 0.000 . . . . . . 553 ALA CB . 25430 1 8 . 1 1 3 3 ALA N N 15 126.357 0.000 . . . . . . 553 ALA N . 25430 1 9 . 1 1 4 4 ARG H H 1 8.104 0.000 . . . . . . 554 ARG H . 25430 1 10 . 1 1 4 4 ARG HA H 1 4.180 0.000 . . . . . . 554 ARG HA . 25430 1 11 . 1 1 4 4 ARG HB2 H 1 1.632 0.000 . . . . . . 554 ARG HB . 25430 1 12 . 1 1 4 4 ARG HB3 H 1 1.632 0.000 . . . . . . 554 ARG HB . 25430 1 13 . 1 1 4 4 ARG CA C 13 56.031 0.000 . . . . . . 554 ARG CA . 25430 1 14 . 1 1 4 4 ARG CB C 13 30.634 0.000 . . . . . . 554 ARG CB . 25430 1 15 . 1 1 4 4 ARG CG C 13 27.002 0.000 . . . . . . 554 ARG CG . 25430 1 16 . 1 1 4 4 ARG CD C 13 43.384 0.000 . . . . . . 554 ARG CD . 25430 1 17 . 1 1 4 4 ARG N N 15 119.888 0.000 . . . . . . 554 ARG N . 25430 1 18 . 1 1 5 5 LYS H H 1 8.348 0.000 . . . . . . 555 LYS H . 25430 1 19 . 1 1 5 5 LYS HA H 1 4.171 0.000 . . . . . . 555 LYS HA . 25430 1 20 . 1 1 5 5 LYS HB2 H 1 1.641 0.000 . . . . . . 555 LYS HB . 25430 1 21 . 1 1 5 5 LYS HB3 H 1 1.641 0.000 . . . . . . 555 LYS HB . 25430 1 22 . 1 1 5 5 LYS CA C 13 56.160 0.000 . . . . . . 555 LYS CA . 25430 1 23 . 1 1 5 5 LYS CB C 13 32.875 0.000 . . . . . . 555 LYS CB . 25430 1 24 . 1 1 5 5 LYS CG C 13 24.684 0.000 . . . . . . 555 LYS CG . 25430 1 25 . 1 1 5 5 LYS CD C 13 29.629 0.000 . . . . . . 555 LYS CD . 25430 1 26 . 1 1 5 5 LYS CE C 13 42.070 0.000 . . . . . . 555 LYS CE . 25430 1 27 . 1 1 5 5 LYS N N 15 123.710 0.000 . . . . . . 555 LYS N . 25430 1 28 . 1 1 6 6 VAL H H 1 8.127 0.000 . . . . . . 556 VAL H . 25430 1 29 . 1 1 6 6 VAL HA H 1 3.931 0.000 . . . . . . 556 VAL HA . 25430 1 30 . 1 1 6 6 VAL HB H 1 1.854 0.000 . . . . . . 556 VAL HB . 25430 1 31 . 1 1 6 6 VAL CA C 13 62.035 0.000 . . . . . . 556 VAL CA . 25430 1 32 . 1 1 6 6 VAL CB C 13 32.813 0.000 . . . . . . 556 VAL CB . 25430 1 33 . 1 1 6 6 VAL CG1 C 13 21.129 0.000 . . . . . . 556 VAL CG1 . 25430 1 34 . 1 1 6 6 VAL CG2 C 13 20.511 0.000 . . . . . . 556 VAL CG2 . 25430 1 35 . 1 1 6 6 VAL N N 15 122.435 0.000 . . . . . . 556 VAL N . 25430 1 36 . 1 1 7 7 ARG H H 1 8.299 0.000 . . . . . . 557 ARG H . 25430 1 37 . 1 1 7 7 ARG HA H 1 4.171 0.000 . . . . . . 557 ARG HA . 25430 1 38 . 1 1 7 7 ARG HB2 H 1 1.604 0.000 . . . . . . 557 ARG HB . 25430 1 39 . 1 1 7 7 ARG HB3 H 1 1.604 0.000 . . . . . . 557 ARG HB . 25430 1 40 . 1 1 7 7 ARG CA C 13 55.980 0.000 . . . . . . 557 ARG CA . 25430 1 41 . 1 1 7 7 ARG CB C 13 30.874 0.000 . . . . . . 557 ARG CB . 25430 1 42 . 1 1 7 7 ARG CG C 13 27.002 0.000 . . . . . . 557 ARG CG . 25430 1 43 . 1 1 7 7 ARG CD C 13 43.384 0.000 . . . . . . 557 ARG CD . 25430 1 44 . 1 1 7 7 ARG N N 15 125.097 0.000 . . . . . . 557 ARG N . 25430 1 45 . 1 1 8 8 PHE H H 1 8.272 0.000 . . . . . . 558 PHE H . 25430 1 46 . 1 1 8 8 PHE HA H 1 4.494 0.000 . . . . . . 558 PHE HA . 25430 1 47 . 1 1 8 8 PHE HB2 H 1 2.962 0.000 . . . . . . 558 PHE HB . 25430 1 48 . 1 1 8 8 PHE HB3 H 1 2.962 0.000 . . . . . . 558 PHE HB . 25430 1 49 . 1 1 8 8 PHE CA C 13 57.853 0.000 . . . . . . 558 PHE CA . 25430 1 50 . 1 1 8 8 PHE CB C 13 39.675 0.000 . . . . . . 558 PHE CB . 25430 1 51 . 1 1 8 8 PHE N N 15 122.215 0.000 . . . . . . 558 PHE N . 25430 1 52 . 1 1 9 9 SER H H 1 8.117 0.000 . . . . . . 559 SER H . 25430 1 53 . 1 1 9 9 SER HA H 1 4.236 0.000 . . . . . . 559 SER HA . 25430 1 54 . 1 1 9 9 SER HB2 H 1 3.673 0.000 . . . . . . 559 SER HB . 25430 1 55 . 1 1 9 9 SER HB3 H 1 3.673 0.000 . . . . . . 559 SER HB . 25430 1 56 . 1 1 9 9 SER CA C 13 57.981 0.000 . . . . . . 559 SER CA . 25430 1 57 . 1 1 9 9 SER CB C 13 63.630 0.000 . . . . . . 559 SER CB . 25430 1 58 . 1 1 9 9 SER N N 15 117.331 0.000 . . . . . . 559 SER N . 25430 1 59 . 1 1 10 10 GLU H H 1 8.323 0.000 . . . . . . 560 GLU H . 25430 1 60 . 1 1 10 10 GLU HA H 1 4.162 0.000 . . . . . . 560 GLU HA . 25430 1 61 . 1 1 10 10 GLU HB2 H 1 1.641 0.000 . . . . . . 560 GLU HB . 25430 1 62 . 1 1 10 10 GLU HB3 H 1 1.641 0.000 . . . . . . 560 GLU HB . 25430 1 63 . 1 1 10 10 GLU CA C 13 56.570 0.000 . . . . . . 560 GLU CA . 25430 1 64 . 1 1 10 10 GLU CB C 13 30.248 0.000 . . . . . . 560 GLU CB . 25430 1 65 . 1 1 10 10 GLU CG C 13 36.120 0.000 . . . . . . 560 GLU CG . 25430 1 66 . 1 1 10 10 GLU N N 15 123.166 0.000 . . . . . . 560 GLU N . 25430 1 67 . 1 1 11 11 LYS H H 1 8.243 0.000 . . . . . . 561 LYS H . 25430 1 68 . 1 1 11 11 LYS HA H 1 4.162 0.000 . . . . . . 561 LYS HA . 25430 1 69 . 1 1 11 11 LYS HB2 H 1 1.632 0.000 . . . . . . 561 LYS HB . 25430 1 70 . 1 1 11 11 LYS HB3 H 1 1.632 0.000 . . . . . . 561 LYS HB . 25430 1 71 . 1 1 11 11 LYS CA C 13 56.313 0.000 . . . . . . 561 LYS CA . 25430 1 72 . 1 1 11 11 LYS CB C 13 32.871 0.000 . . . . . . 561 LYS CB . 25430 1 73 . 1 1 11 11 LYS CG C 13 19.197 0.000 . . . . . . 561 LYS CG . 25430 1 74 . 1 1 11 11 LYS CD C 13 24.607 0.000 . . . . . . 561 LYS CD . 25430 1 75 . 1 1 11 11 LYS CE C 13 42.148 0.000 . . . . . . 561 LYS CE . 25430 1 76 . 1 1 11 11 LYS N N 15 122.356 0.000 . . . . . . 561 LYS N . 25430 1 77 . 1 1 12 12 VAL H H 1 8.085 0.000 . . . . . . 562 VAL H . 25430 1 78 . 1 1 12 12 VAL HA H 1 4.033 0.000 . . . . . . 562 VAL HA . 25430 1 79 . 1 1 12 12 VAL HB H 1 1.918 0.000 . . . . . . 562 VAL HB . 25430 1 80 . 1 1 12 12 VAL CA C 13 62.266 0.000 . . . . . . 562 VAL CA . 25430 1 81 . 1 1 12 12 VAL CB C 13 32.798 0.000 . . . . . . 562 VAL CB . 25430 1 82 . 1 1 12 12 VAL CG1 C 13 21.052 0.000 . . . . . . 562 VAL CG1 . 25430 1 83 . 1 1 12 12 VAL CG2 C 13 20.666 0.000 . . . . . . 562 VAL CG2 . 25430 1 84 . 1 1 12 12 VAL N N 15 122.013 0.000 . . . . . . 562 VAL N . 25430 1 85 . 1 1 13 13 THR H H 1 8.216 0.000 . . . . . . 563 THR H . 25430 1 86 . 1 1 13 13 THR HA H 1 4.162 0.000 . . . . . . 563 THR HA . 25430 1 87 . 1 1 13 13 THR HB H 1 3.968 0.000 . . . . . . 563 THR HB . 25430 1 88 . 1 1 13 13 THR CA C 13 61.984 0.000 . . . . . . 563 THR CA . 25430 1 89 . 1 1 13 13 THR CB C 13 69.812 0.000 . . . . . . 563 THR CB . 25430 1 90 . 1 1 13 13 THR CG2 C 13 21.593 0.000 . . . . . . 563 THR CG2 . 25430 1 91 . 1 1 13 13 THR N N 15 119.389 0.000 . . . . . . 563 THR N . 25430 1 92 . 1 1 14 14 VAL H H 1 8.029 0.000 . . . . . . 564 VAL H . 25430 1 93 . 1 1 14 14 VAL HA H 1 3.894 0.000 . . . . . . 564 VAL HA . 25430 1 94 . 1 1 14 14 VAL HB H 1 1.780 0.000 . . . . . . 564 VAL HB . 25430 1 95 . 1 1 14 14 VAL CA C 13 62.163 0.000 . . . . . . 564 VAL CA . 25430 1 96 . 1 1 14 14 VAL CB C 13 32.643 0.000 . . . . . . 564 VAL CB . 25430 1 97 . 1 1 14 14 VAL CG1 C 13 21.052 0.000 . . . . . . 564 VAL CG1 . 25430 1 98 . 1 1 14 14 VAL CG2 C 13 20.588 0.000 . . . . . . 564 VAL CG2 . 25430 1 99 . 1 1 14 14 VAL N N 15 122.843 0.000 . . . . . . 564 VAL N . 25430 1 100 . 1 1 15 15 HIS H H 1 8.361 0.000 . . . . . . 565 HIS H . 25430 1 101 . 1 1 15 15 HIS HA H 1 4.513 0.000 . . . . . . 565 HIS HA . 25430 1 102 . 1 1 15 15 HIS HB2 H 1 2.943 0.000 . . . . . . 565 HIS HB . 25430 1 103 . 1 1 15 15 HIS HB3 H 1 2.943 0.000 . . . . . . 565 HIS HB . 25430 1 104 . 1 1 15 15 HIS CA C 13 55.210 0.000 . . . . . . 565 HIS CA . 25430 1 105 . 1 1 15 15 HIS CB C 13 29.398 0.000 . . . . . . 565 HIS CB . 25430 1 106 . 1 1 15 15 HIS N N 15 122.492 0.000 . . . . . . 565 HIS N . 25430 1 107 . 1 1 16 16 PHE H H 1 8.167 0.000 . . . . . . 566 PHE H . 25430 1 108 . 1 1 16 16 PHE HA H 1 4.448 0.000 . . . . . . 566 PHE HA . 25430 1 109 . 1 1 16 16 PHE HB2 H 1 2.906 0.000 . . . . . . 566 PHE HB . 25430 1 110 . 1 1 16 16 PHE HB3 H 1 2.906 0.000 . . . . . . 566 PHE HB . 25430 1 111 . 1 1 16 16 PHE CA C 13 57.827 0.000 . . . . . . 566 PHE CA . 25430 1 112 . 1 1 16 16 PHE CB C 13 39.675 0.000 . . . . . . 566 PHE CB . 25430 1 113 . 1 1 16 16 PHE N N 15 122.049 0.000 . . . . . . 566 PHE N . 25430 1 114 . 1 1 17 17 LEU H H 1 8.015 0.000 . . . . . . 567 LEU H . 25430 1 115 . 1 1 17 17 LEU HA H 1 4.162 0.000 . . . . . . 567 LEU HA . 25430 1 116 . 1 1 17 17 LEU HB2 H 1 1.355 0.000 . . . . . . 567 LEU HB . 25430 1 117 . 1 1 17 17 LEU HB3 H 1 1.355 0.000 . . . . . . 567 LEU HB . 25430 1 118 . 1 1 17 17 LEU CA C 13 54.800 0.000 . . . . . . 567 LEU CA . 25430 1 119 . 1 1 17 17 LEU CB C 13 42.611 0.000 . . . . . . 567 LEU CB . 25430 1 120 . 1 1 17 17 LEU CG C 13 26.925 0.000 . . . . . . 567 LEU CG . 25430 1 121 . 1 1 17 17 LEU CD1 C 13 24.761 0.000 . . . . . . 567 LEU CD1 . 25430 1 122 . 1 1 17 17 LEU CD2 C 13 23.757 0.000 . . . . . . 567 LEU CD2 . 25430 1 123 . 1 1 17 17 LEU N N 15 124.355 0.000 . . . . . . 567 LEU N . 25430 1 124 . 1 1 18 18 ALA H H 1 8.075 0.000 . . . . . . 568 ALA H . 25430 1 125 . 1 1 18 18 ALA HA H 1 4.097 0.000 . . . . . . 568 ALA HA . 25430 1 126 . 1 1 18 18 ALA HB1 H 1 1.143 0.000 . . . . . . 568 ALA HB . 25430 1 127 . 1 1 18 18 ALA HB2 H 1 1.143 0.000 . . . . . . 568 ALA HB . 25430 1 128 . 1 1 18 18 ALA HB3 H 1 1.143 0.000 . . . . . . 568 ALA HB . 25430 1 129 . 1 1 18 18 ALA CA C 13 52.388 0.000 . . . . . . 568 ALA CA . 25430 1 130 . 1 1 18 18 ALA CB C 13 18.888 0.000 . . . . . . 568 ALA CB . 25430 1 131 . 1 1 18 18 ALA N N 15 125.324 0.000 . . . . . . 568 ALA N . 25430 1 132 . 1 1 19 19 VAL H H 1 7.862 0.000 . . . . . . 569 VAL H . 25430 1 133 . 1 1 19 19 VAL HA H 1 3.959 0.000 . . . . . . 569 VAL HA . 25430 1 134 . 1 1 19 19 VAL HB H 1 1.854 0.000 . . . . . . 569 VAL HB . 25430 1 135 . 1 1 19 19 VAL CA C 13 62.240 0.000 . . . . . . 569 VAL CA . 25430 1 136 . 1 1 19 19 VAL CB C 13 32.720 0.000 . . . . . . 569 VAL CB . 25430 1 137 . 1 1 19 19 VAL CG1 C 13 20.975 0.000 . . . . . . 569 VAL CG1 . 25430 1 138 . 1 1 19 19 VAL CG2 C 13 20.588 0.000 . . . . . . 569 VAL CG2 . 25430 1 139 . 1 1 19 19 VAL N N 15 118.796 0.000 . . . . . . 569 VAL N . 25430 1 140 . 1 1 20 20 TRP H H 1 8.114 0.000 . . . . . . 570 TRP H . 25430 1 141 . 1 1 20 20 TRP HA H 1 4.522 0.000 . . . . . . 570 TRP HA . 25430 1 142 . 1 1 20 20 TRP HB2 H 1 3.072 0.000 . . . . . . 570 TRP HB . 25430 1 143 . 1 1 20 20 TRP HB3 H 1 3.072 0.000 . . . . . . 570 TRP HB . 25430 1 144 . 1 1 20 20 TRP CA C 13 57.198 0.000 . . . . . . 570 TRP CA . 25430 1 145 . 1 1 20 20 TRP CB C 13 29.522 0.000 . . . . . . 570 TRP CB . 25430 1 146 . 1 1 20 20 TRP N N 15 124.637 0.000 . . . . . . 570 TRP N . 25430 1 147 . 1 1 21 21 ALA H H 1 7.950 0.000 . . . . . . 571 ALA H . 25430 1 148 . 1 1 21 21 ALA HA H 1 4.143 0.000 . . . . . . 571 ALA HA . 25430 1 149 . 1 1 21 21 ALA HB1 H 1 1.087 0.000 . . . . . . 571 ALA HB . 25430 1 150 . 1 1 21 21 ALA HB2 H 1 1.087 0.000 . . . . . . 571 ALA HB . 25430 1 151 . 1 1 21 21 ALA HB3 H 1 1.087 0.000 . . . . . . 571 ALA HB . 25430 1 152 . 1 1 21 21 ALA CA C 13 52.054 0.000 . . . . . . 571 ALA CA . 25430 1 153 . 1 1 21 21 ALA CB C 13 19.415 0.000 . . . . . . 571 ALA CB . 25430 1 154 . 1 1 21 21 ALA N N 15 127.104 0.000 . . . . . . 571 ALA N . 25430 1 155 . 1 1 22 22 GLY H H 1 6.970 0.000 . . . . . . 572 GLY H . 25430 1 156 . 1 1 22 22 GLY CA C 13 44.075 0.000 . . . . . . 572 GLY CA . 25430 1 157 . 1 1 22 22 GLY N N 15 106.681 0.000 . . . . . . 572 GLY N . 25430 1 158 . 1 1 23 23 PRO HA H 1 4.245 0.000 . . . . . . 573 PRO HA . 25430 1 159 . 1 1 23 23 PRO HB2 H 1 1.780 0.000 . . . . . . 573 PRO HB2 . 25430 1 160 . 1 1 23 23 PRO HB3 H 1 2.177 0.000 . . . . . . 573 PRO HB3 . 25430 1 161 . 1 1 23 23 PRO CA C 13 63.241 0.000 . . . . . . 573 PRO CA . 25430 1 162 . 1 1 23 23 PRO CB C 13 31.948 0.000 . . . . . . 573 PRO CB . 25430 1 163 . 1 1 23 23 PRO CG C 13 27.079 0.000 . . . . . . 573 PRO CG . 25430 1 164 . 1 1 23 23 PRO CD C 13 49.643 0.000 . . . . . . 573 PRO CD . 25430 1 165 . 1 1 24 24 ALA H H 1 8.304 0.000 . . . . . . 574 ALA H . 25430 1 166 . 1 1 24 24 ALA HA H 1 4.097 0.000 . . . . . . 574 ALA HA . 25430 1 167 . 1 1 24 24 ALA HB1 H 1 1.253 0.000 . . . . . . 574 ALA HB . 25430 1 168 . 1 1 24 24 ALA HB2 H 1 1.253 0.000 . . . . . . 574 ALA HB . 25430 1 169 . 1 1 24 24 ALA HB3 H 1 1.253 0.000 . . . . . . 574 ALA HB . 25430 1 170 . 1 1 24 24 ALA CA C 13 52.875 0.000 . . . . . . 574 ALA CA . 25430 1 171 . 1 1 24 24 ALA CB C 13 18.734 0.000 . . . . . . 574 ALA CB . 25430 1 172 . 1 1 24 24 ALA N N 15 123.802 0.000 . . . . . . 574 ALA N . 25430 1 173 . 1 1 25 25 GLN H H 1 8.119 0.000 . . . . . . 575 GLN H . 25430 1 174 . 1 1 25 25 GLN HA H 1 4.097 0.000 . . . . . . 575 GLN HA . 25430 1 175 . 1 1 25 25 GLN HB2 H 1 1.854 0.000 . . . . . . 575 GLN HB . 25430 1 176 . 1 1 25 25 GLN HB3 H 1 1.854 0.000 . . . . . . 575 GLN HB . 25430 1 177 . 1 1 25 25 GLN CA C 13 55.980 0.000 . . . . . . 575 GLN CA . 25430 1 178 . 1 1 25 25 GLN CB C 13 29.228 0.000 . . . . . . 575 GLN CB . 25430 1 179 . 1 1 25 25 GLN CG C 13 33.802 0.000 . . . . . . 575 GLN CG . 25430 1 180 . 1 1 25 25 GLN N N 15 118.970 0.000 . . . . . . 575 GLN N . 25430 1 181 . 1 1 26 26 ALA H H 1 8.114 0.000 . . . . . . 576 ALA H . 25430 1 182 . 1 1 26 26 ALA HA H 1 4.051 0.000 . . . . . . 576 ALA HA . 25430 1 183 . 1 1 26 26 ALA HB1 H 1 1.217 0.000 . . . . . . 576 ALA HB . 25430 1 184 . 1 1 26 26 ALA HB2 H 1 1.217 0.000 . . . . . . 576 ALA HB . 25430 1 185 . 1 1 26 26 ALA HB3 H 1 1.217 0.000 . . . . . . 576 ALA HB . 25430 1 186 . 1 1 26 26 ALA CA C 13 52.593 0.000 . . . . . . 576 ALA CA . 25430 1 187 . 1 1 26 26 ALA CB C 13 19.063 0.000 . . . . . . 576 ALA CB . 25430 1 188 . 1 1 26 26 ALA N N 15 124.691 0.000 . . . . . . 576 ALA N . 25430 1 189 . 1 1 27 27 ALA H H 1 8.136 0.000 . . . . . . 577 ALA H . 25430 1 190 . 1 1 27 27 ALA HA H 1 4.106 0.000 . . . . . . 577 ALA HA . 25430 1 191 . 1 1 27 27 ALA HB1 H 1 1.226 0.000 . . . . . . 577 ALA HB . 25430 1 192 . 1 1 27 27 ALA HB2 H 1 1.226 0.000 . . . . . . 577 ALA HB . 25430 1 193 . 1 1 27 27 ALA HB3 H 1 1.226 0.000 . . . . . . 577 ALA HB . 25430 1 194 . 1 1 27 27 ALA CA C 13 52.439 0.000 . . . . . . 577 ALA CA . 25430 1 195 . 1 1 27 27 ALA CB C 13 18.828 0.000 . . . . . . 577 ALA CB . 25430 1 196 . 1 1 27 27 ALA N N 15 123.058 0.000 . . . . . . 577 ALA N . 25430 1 197 . 1 1 28 28 ARG H H 1 8.064 0.000 . . . . . . 578 ARG H . 25430 1 198 . 1 1 28 28 ARG HA H 1 4.116 0.000 . . . . . . 578 ARG HA . 25430 1 199 . 1 1 28 28 ARG HB2 H 1 1.854 0.000 . . . . . . 578 ARG HB . 25430 1 200 . 1 1 28 28 ARG HB3 H 1 1.854 0.000 . . . . . . 578 ARG HB . 25430 1 201 . 1 1 28 28 ARG CA C 13 56.185 0.000 . . . . . . 578 ARG CA . 25430 1 202 . 1 1 28 28 ARG CB C 13 30.711 0.000 . . . . . . 578 ARG CB . 25430 1 203 . 1 1 28 28 ARG CG C 13 26.925 0.000 . . . . . . 578 ARG CG . 25430 1 204 . 1 1 28 28 ARG CD C 13 43.230 0.000 . . . . . . 578 ARG CD . 25430 1 205 . 1 1 28 28 ARG N N 15 119.893 0.000 . . . . . . 578 ARG N . 25430 1 206 . 1 1 29 29 GLN H H 1 8.277 0.000 . . . . . . 579 GLN H . 25430 1 207 . 1 1 29 29 GLN HA H 1 4.263 0.000 . . . . . . 579 GLN HA . 25430 1 208 . 1 1 29 29 GLN HB2 H 1 1.909 0.000 . . . . . . 579 GLN HB . 25430 1 209 . 1 1 29 29 GLN HB3 H 1 1.909 0.000 . . . . . . 579 GLN HB . 25430 1 210 . 1 1 29 29 GLN CA C 13 55.826 0.000 . . . . . . 579 GLN CA . 25430 1 211 . 1 1 29 29 GLN CB C 13 30.016 0.000 . . . . . . 579 GLN CB . 25430 1 212 . 1 1 29 29 GLN CG C 13 33.880 0.000 . . . . . . 579 GLN CG . 25430 1 213 . 1 1 29 29 GLN N N 15 121.099 0.000 . . . . . . 579 GLN N . 25430 1 214 . 1 1 30 30 GLY H H 1 8.207 0.000 . . . . . . 580 GLY H . 25430 1 215 . 1 1 30 30 GLY CA C 13 44.665 0.000 . . . . . . 580 GLY CA . 25430 1 216 . 1 1 30 30 GLY N N 15 110.170 0.000 . . . . . . 580 GLY N . 25430 1 217 . 1 1 31 31 PRO HA H 1 4.254 0.000 . . . . . . 581 PRO HA . 25430 1 218 . 1 1 31 31 PRO HB2 H 1 1.660 0.000 . . . . . . 581 PRO HB2 . 25430 1 219 . 1 1 31 31 PRO HB3 H 1 2.011 0.000 . . . . . . 581 PRO HB3 . 25430 1 220 . 1 1 31 31 PRO CA C 13 63.600 0.000 . . . . . . 581 PRO CA . 25430 1 221 . 1 1 31 31 PRO CB C 13 31.484 0.000 . . . . . . 581 PRO CB . 25430 1 222 . 1 1 31 31 PRO CG C 13 27.002 0.000 . . . . . . 581 PRO CG . 25430 1 223 . 1 1 31 31 PRO CD C 13 49.643 0.000 . . . . . . 581 PRO CD . 25430 1 224 . 1 1 32 32 TRP H H 1 7.904 0.000 . . . . . . 582 TRP H . 25430 1 225 . 1 1 32 32 TRP HA H 1 4.420 0.000 . . . . . . 582 TRP HA . 25430 1 226 . 1 1 32 32 TRP HB2 H 1 3.146 0.000 . . . . . . 582 TRP HB . 25430 1 227 . 1 1 32 32 TRP HB3 H 1 3.146 0.000 . . . . . . 582 TRP HB . 25430 1 228 . 1 1 32 32 TRP CA C 13 58.135 0.000 . . . . . . 582 TRP CA . 25430 1 229 . 1 1 32 32 TRP CB C 13 28.857 0.000 . . . . . . 582 TRP CB . 25430 1 230 . 1 1 32 32 TRP N N 15 120.140 0.000 . . . . . . 582 TRP N . 25430 1 231 . 1 1 33 33 GLU H H 1 8.021 0.000 . . . . . . 583 GLU H . 25430 1 232 . 1 1 33 33 GLU HA H 1 3.931 0.000 . . . . . . 583 GLU HA . 25430 1 233 . 1 1 33 33 GLU HB2 H 1 1.734 0.000 . . . . . . 583 GLU HB . 25430 1 234 . 1 1 33 33 GLU HB3 H 1 1.734 0.000 . . . . . . 583 GLU HB . 25430 1 235 . 1 1 33 33 GLU CA C 13 57.802 0.000 . . . . . . 583 GLU CA . 25430 1 236 . 1 1 33 33 GLU CB C 13 29.629 0.000 . . . . . . 583 GLU CB . 25430 1 237 . 1 1 33 33 GLU CG C 13 36.198 0.000 . . . . . . 583 GLU CG . 25430 1 238 . 1 1 33 33 GLU N N 15 121.699 0.000 . . . . . . 583 GLU N . 25430 1 239 . 1 1 34 34 GLN H H 1 7.981 0.000 . . . . . . 584 GLN H . 25430 1 240 . 1 1 34 34 GLN HA H 1 3.922 0.000 . . . . . . 584 GLN HA . 25430 1 241 . 1 1 34 34 GLN HB2 H 1 1.900 0.000 . . . . . . 584 GLN HB . 25430 1 242 . 1 1 34 34 GLN HB3 H 1 1.900 0.000 . . . . . . 584 GLN HB . 25430 1 243 . 1 1 34 34 GLN CA C 13 56.827 0.000 . . . . . . 584 GLN CA . 25430 1 244 . 1 1 34 34 GLN CB C 13 28.934 0.000 . . . . . . 584 GLN CB . 25430 1 245 . 1 1 34 34 GLN CG C 13 33.725 0.000 . . . . . . 584 GLN CG . 25430 1 246 . 1 1 34 34 GLN N N 15 119.936 0.000 . . . . . . 584 GLN N . 25430 1 247 . 1 1 35 35 LEU H H 1 7.915 0.000 . . . . . . 585 LEU H . 25430 1 248 . 1 1 35 35 LEU HA H 1 4.106 0.000 . . . . . . 585 LEU HA . 25430 1 249 . 1 1 35 35 LEU HB2 H 1 1.503 0.000 . . . . . . 585 LEU HB . 25430 1 250 . 1 1 35 35 LEU HB3 H 1 1.503 0.000 . . . . . . 585 LEU HB . 25430 1 251 . 1 1 35 35 LEU CA C 13 55.980 0.000 . . . . . . 585 LEU CA . 25430 1 252 . 1 1 35 35 LEU CB C 13 42.071 0.000 . . . . . . 585 LEU CB . 25430 1 253 . 1 1 35 35 LEU CG C 13 27.002 0.000 . . . . . . 585 LEU CG . 25430 1 254 . 1 1 35 35 LEU CD1 C 13 24.761 0.000 . . . . . . 585 LEU CD1 . 25430 1 255 . 1 1 35 35 LEU CD2 C 13 23.447 0.000 . . . . . . 585 LEU CD2 . 25430 1 256 . 1 1 35 35 LEU N N 15 121.533 0.000 . . . . . . 585 LEU N . 25430 1 257 . 1 1 36 36 ALA H H 1 7.975 0.000 . . . . . . 586 ALA H . 25430 1 258 . 1 1 36 36 ALA HA H 1 4.051 0.000 . . . . . . 586 ALA HA . 25430 1 259 . 1 1 36 36 ALA HB1 H 1 1.226 0.000 . . . . . . 586 ALA HB . 25430 1 260 . 1 1 36 36 ALA HB2 H 1 1.226 0.000 . . . . . . 586 ALA HB . 25430 1 261 . 1 1 36 36 ALA HB3 H 1 1.226 0.000 . . . . . . 586 ALA HB . 25430 1 262 . 1 1 36 36 ALA CA C 13 53.414 0.000 . . . . . . 586 ALA CA . 25430 1 263 . 1 1 36 36 ALA CB C 13 18.579 0.000 . . . . . . 586 ALA CB . 25430 1 264 . 1 1 36 36 ALA N N 15 122.898 0.000 . . . . . . 586 ALA N . 25430 1 265 . 1 1 37 37 ARG H H 1 7.981 0.000 . . . . . . 587 ARG H . 25430 1 266 . 1 1 37 37 ARG HA H 1 4.106 0.000 . . . . . . 587 ARG HA . 25430 1 267 . 1 1 37 37 ARG HB2 H 1 1.715 0.000 . . . . . . 587 ARG HB . 25430 1 268 . 1 1 37 37 ARG HB3 H 1 1.715 0.000 . . . . . . 587 ARG HB . 25430 1 269 . 1 1 37 37 ARG CA C 13 57.160 0.000 . . . . . . 587 ARG CA . 25430 1 270 . 1 1 37 37 ARG CB C 13 30.402 0.000 . . . . . . 587 ARG CB . 25430 1 271 . 1 1 37 37 ARG CG C 13 26.925 0.000 . . . . . . 587 ARG CG . 25430 1 272 . 1 1 37 37 ARG CD C 13 43.384 0.000 . . . . . . 587 ARG CD . 25430 1 273 . 1 1 37 37 ARG N N 15 119.131 0.000 . . . . . . 587 ARG N . 25430 1 274 . 1 1 38 38 ASP H H 1 8.119 0.000 . . . . . . 588 ASP H . 25430 1 275 . 1 1 38 38 ASP HA H 1 4.448 0.000 . . . . . . 588 ASP HA . 25430 1 276 . 1 1 38 38 ASP HB2 H 1 2.602 0.000 . . . . . . 588 ASP HB . 25430 1 277 . 1 1 38 38 ASP HB3 H 1 2.602 0.000 . . . . . . 588 ASP HB . 25430 1 278 . 1 1 38 38 ASP CA C 13 54.979 0.000 . . . . . . 588 ASP CA . 25430 1 279 . 1 1 38 38 ASP CB C 13 40.757 0.000 . . . . . . 588 ASP CB . 25430 1 280 . 1 1 38 38 ASP N N 15 120.198 0.000 . . . . . . 588 ASP N . 25430 1 281 . 1 1 39 39 ARG H H 1 8.178 0.000 . . . . . . 589 ARG H . 25430 1 282 . 1 1 39 39 ARG HA H 1 4.097 0.000 . . . . . . 589 ARG HA . 25430 1 283 . 1 1 39 39 ARG HB2 H 1 1.743 0.000 . . . . . . 589 ARG HB . 25430 1 284 . 1 1 39 39 ARG HB3 H 1 1.743 0.000 . . . . . . 589 ARG HB . 25430 1 285 . 1 1 39 39 ARG CA C 13 57.109 0.000 . . . . . . 589 ARG CA . 25430 1 286 . 1 1 39 39 ARG CB C 13 30.093 0.000 . . . . . . 589 ARG CB . 25430 1 287 . 1 1 39 39 ARG CG C 13 27.002 0.000 . . . . . . 589 ARG CG . 25430 1 288 . 1 1 39 39 ARG CD C 13 43.384 0.000 . . . . . . 589 ARG CD . 25430 1 289 . 1 1 39 39 ARG N N 15 121.182 0.000 . . . . . . 589 ARG N . 25430 1 290 . 1 1 40 40 SER H H 1 8.161 0.000 . . . . . . 590 SER H . 25430 1 291 . 1 1 40 40 SER HA H 1 4.217 0.000 . . . . . . 590 SER HA . 25430 1 292 . 1 1 40 40 SER HB2 H 1 3.820 0.000 . . . . . . 590 SER HB . 25430 1 293 . 1 1 40 40 SER HB3 H 1 3.820 0.000 . . . . . . 590 SER HB . 25430 1 294 . 1 1 40 40 SER CA C 13 59.623 0.000 . . . . . . 590 SER CA . 25430 1 295 . 1 1 40 40 SER CB C 13 63.420 0.000 . . . . . . 590 SER CB . 25430 1 296 . 1 1 40 40 SER N N 15 115.747 0.000 . . . . . . 590 SER N . 25430 1 297 . 1 1 41 41 ARG H H 1 7.950 0.000 . . . . . . 591 ARG H . 25430 1 298 . 1 1 41 41 ARG HA H 1 4.079 0.000 . . . . . . 591 ARG HA . 25430 1 299 . 1 1 41 41 ARG HB2 H 1 1.494 0.000 . . . . . . 591 ARG HB . 25430 1 300 . 1 1 41 41 ARG HB3 H 1 1.494 0.000 . . . . . . 591 ARG HB . 25430 1 301 . 1 1 41 41 ARG CA C 13 57.058 0.000 . . . . . . 591 ARG CA . 25430 1 302 . 1 1 41 41 ARG CB C 13 29.939 0.000 . . . . . . 591 ARG CB . 25430 1 303 . 1 1 41 41 ARG CG C 13 26.693 0.000 . . . . . . 591 ARG CG . 25430 1 304 . 1 1 41 41 ARG CD C 13 43.307 0.000 . . . . . . 591 ARG CD . 25430 1 305 . 1 1 41 41 ARG N N 15 121.671 0.000 . . . . . . 591 ARG N . 25430 1 306 . 1 1 42 42 PHE H H 1 7.868 0.000 . . . . . . 592 PHE H . 25430 1 307 . 1 1 42 42 PHE HA H 1 4.457 0.000 . . . . . . 592 PHE HA . 25430 1 308 . 1 1 42 42 PHE HB2 H 1 2.832 0.000 . . . . . . 592 PHE HB . 25430 1 309 . 1 1 42 42 PHE HB3 H 1 2.832 0.000 . . . . . . 592 PHE HB . 25430 1 310 . 1 1 42 42 PHE CA C 13 57.725 0.000 . . . . . . 592 PHE CA . 25430 1 311 . 1 1 42 42 PHE CB C 13 39.211 0.000 . . . . . . 592 PHE CB . 25430 1 312 . 1 1 42 42 PHE N N 15 119.196 0.000 . . . . . . 592 PHE N . 25430 1 313 . 1 1 43 43 ALA H H 1 7.882 0.000 . . . . . . 593 ALA H . 25430 1 314 . 1 1 43 43 ALA CA C 13 52.670 0.000 . . . . . . 593 ALA CA . 25430 1 315 . 1 1 43 43 ALA CB C 13 19.120 0.000 . . . . . . 593 ALA CB . 25430 1 316 . 1 1 43 43 ALA N N 15 124.272 0.000 . . . . . . 593 ALA N . 25430 1 317 . 1 1 46 46 ILE H H 1 8.180 0.000 . . . . . . 596 ILE H . 25430 1 318 . 1 1 46 46 ILE HA H 1 4.079 0.000 . . . . . . 596 ILE HA . 25430 1 319 . 1 1 46 46 ILE HB H 1 1.761 0.000 . . . . . . 596 ILE HB . 25430 1 320 . 1 1 46 46 ILE CA C 13 61.265 0.000 . . . . . . 596 ILE CA . 25430 1 321 . 1 1 46 46 ILE CB C 13 38.516 0.000 . . . . . . 596 ILE CB . 25430 1 322 . 1 1 46 46 ILE CG1 C 13 27.157 0.000 . . . . . . 596 ILE CG1 . 25430 1 323 . 1 1 46 46 ILE CG2 C 13 17.420 0.000 . . . . . . 596 ILE CG2 . 25430 1 324 . 1 1 46 46 ILE CD1 C 13 12.629 0.000 . . . . . . 596 ILE CD1 . 25430 1 325 . 1 1 46 46 ILE N N 15 122.492 0.000 . . . . . . 596 ILE N . 25430 1 326 . 1 1 47 47 THR H H 1 8.098 0.000 . . . . . . 597 THR H . 25430 1 327 . 1 1 47 47 THR HA H 1 4.180 0.000 . . . . . . 597 THR HA . 25430 1 328 . 1 1 47 47 THR HB H 1 3.682 0.000 . . . . . . 597 THR HB . 25430 1 329 . 1 1 47 47 THR CA C 13 61.830 0.000 . . . . . . 597 THR CA . 25430 1 330 . 1 1 47 47 THR CB C 13 69.735 0.000 . . . . . . 597 THR CB . 25430 1 331 . 1 1 47 47 THR CG2 C 13 21.670 0.000 . . . . . . 597 THR CG2 . 25430 1 332 . 1 1 47 47 THR N N 15 117.935 0.000 . . . . . . 597 THR N . 25430 1 333 . 1 1 48 48 GLN H H 1 8.297 0.000 . . . . . . 598 GLN H . 25430 1 334 . 1 1 48 48 GLN HA H 1 4.171 0.000 . . . . . . 598 GLN HA . 25430 1 335 . 1 1 48 48 GLN HB2 H 1 1.854 0.000 . . . . . . 598 GLN HB . 25430 1 336 . 1 1 48 48 GLN HB3 H 1 1.854 0.000 . . . . . . 598 GLN HB . 25430 1 337 . 1 1 48 48 GLN CA C 13 56.108 0.000 . . . . . . 598 GLN CA . 25430 1 338 . 1 1 48 48 GLN CB C 13 29.552 0.000 . . . . . . 598 GLN CB . 25430 1 339 . 1 1 48 48 GLN CG C 13 33.802 0.000 . . . . . . 598 GLN CG . 25430 1 340 . 1 1 48 48 GLN N N 15 122.704 0.000 . . . . . . 598 GLN N . 25430 1 341 . 1 1 49 49 ALA H H 1 8.281 0.000 . . . . . . 599 ALA H . 25430 1 342 . 1 1 49 49 ALA HA H 1 4.097 0.000 . . . . . . 599 ALA HA . 25430 1 343 . 1 1 49 49 ALA HB1 H 1 1.290 0.000 . . . . . . 599 ALA HB . 25430 1 344 . 1 1 49 49 ALA HB2 H 1 1.290 0.000 . . . . . . 599 ALA HB . 25430 1 345 . 1 1 49 49 ALA HB3 H 1 1.290 0.000 . . . . . . 599 ALA HB . 25430 1 346 . 1 1 49 49 ALA CA C 13 52.824 0.000 . . . . . . 599 ALA CA . 25430 1 347 . 1 1 49 49 ALA CB C 13 19.043 0.000 . . . . . . 599 ALA CB . 25430 1 348 . 1 1 49 49 ALA N N 15 125.068 0.000 . . . . . . 599 ALA N . 25430 1 349 . 1 1 50 50 GLN H H 1 8.250 0.000 . . . . . . 600 GLN H . 25430 1 350 . 1 1 50 50 GLN HA H 1 4.125 0.000 . . . . . . 600 GLN HA . 25430 1 351 . 1 1 50 50 GLN HB2 H 1 1.863 0.000 . . . . . . 600 GLN HB . 25430 1 352 . 1 1 50 50 GLN HB3 H 1 1.863 0.000 . . . . . . 600 GLN HB . 25430 1 353 . 1 1 50 50 GLN CA C 13 56.211 0.000 . . . . . . 600 GLN CA . 25430 1 354 . 1 1 50 50 GLN CB C 13 29.243 0.000 . . . . . . 600 GLN CB . 25430 1 355 . 1 1 50 50 GLN CG C 13 33.802 0.000 . . . . . . 600 GLN CG . 25430 1 356 . 1 1 50 50 GLN N N 15 119.228 0.000 . . . . . . 600 GLN N . 25430 1 357 . 1 1 51 51 GLU H H 1 8.342 0.000 . . . . . . 601 GLU H . 25430 1 358 . 1 1 51 51 GLU HA H 1 4.134 0.000 . . . . . . 601 GLU HA . 25430 1 359 . 1 1 51 51 GLU HB2 H 1 1.872 0.000 . . . . . . 601 GLU HB . 25430 1 360 . 1 1 51 51 GLU HB3 H 1 1.872 0.000 . . . . . . 601 GLU HB . 25430 1 361 . 1 1 51 51 GLU CA C 13 56.955 0.000 . . . . . . 601 GLU CA . 25430 1 362 . 1 1 51 51 GLU CB C 13 30.093 0.000 . . . . . . 601 GLU CB . 25430 1 363 . 1 1 51 51 GLU CG C 13 36.198 0.000 . . . . . . 601 GLU CG . 25430 1 364 . 1 1 51 51 GLU N N 15 121.773 0.000 . . . . . . 601 GLU N . 25430 1 365 . 1 1 52 52 GLU H H 1 8.283 0.000 . . . . . . 602 GLU H . 25430 1 366 . 1 1 52 52 GLU HA H 1 4.116 0.000 . . . . . . 602 GLU HA . 25430 1 367 . 1 1 52 52 GLU HB2 H 1 1.844 0.000 . . . . . . 602 GLU HB . 25430 1 368 . 1 1 52 52 GLU HB3 H 1 1.844 0.000 . . . . . . 602 GLU HB . 25430 1 369 . 1 1 52 52 GLU CA C 13 56.570 0.000 . . . . . . 602 GLU CA . 25430 1 370 . 1 1 52 52 GLU CB C 13 29.992 0.000 . . . . . . 602 GLU CB . 25430 1 371 . 1 1 52 52 GLU CG C 13 36.120 0.000 . . . . . . 602 GLU CG . 25430 1 372 . 1 1 52 52 GLU N N 15 121.358 0.000 . . . . . . 602 GLU N . 25430 1 373 . 1 1 53 53 LEU H H 1 8.084 0.000 . . . . . . 603 LEU H . 25430 1 374 . 1 1 53 53 LEU HA H 1 4.245 0.000 . . . . . . 603 LEU HA . 25430 1 375 . 1 1 53 53 LEU HB2 H 1 1.466 0.000 . . . . . . 603 LEU HB . 25430 1 376 . 1 1 53 53 LEU HB3 H 1 1.466 0.000 . . . . . . 603 LEU HB . 25430 1 377 . 1 1 53 53 LEU CA C 13 54.818 0.000 . . . . . . 603 LEU CA . 25430 1 378 . 1 1 53 53 LEU CB C 13 42.273 0.000 . . . . . . 603 LEU CB . 25430 1 379 . 1 1 53 53 LEU CG C 13 26.693 0.000 . . . . . . 603 LEU CG . 25430 1 380 . 1 1 53 53 LEU CD1 C 13 24.761 0.000 . . . . . . 603 LEU CD1 . 25430 1 381 . 1 1 53 53 LEU CD2 C 13 23.448 0.000 . . . . . . 603 LEU CD2 . 25430 1 382 . 1 1 53 53 LEU N N 15 122.702 0.000 . . . . . . 603 LEU N . 25430 1 383 . 1 1 54 54 SER H H 1 8.117 0.000 . . . . . . 604 SER H . 25430 1 384 . 1 1 54 54 SER CA C 13 56.365 0.000 . . . . . . 604 SER CA . 25430 1 385 . 1 1 54 54 SER CB C 13 63.724 0.000 . . . . . . 604 SER CB . 25430 1 386 . 1 1 54 54 SER N N 15 117.283 0.000 . . . . . . 604 SER N . 25430 1 387 . 1 1 55 55 PRO HA H 1 4.319 0.000 . . . . . . 605 PRO HA . 25430 1 388 . 1 1 55 55 PRO HB2 H 1 1.798 0.000 . . . . . . 605 PRO HB2 . 25430 1 389 . 1 1 55 55 PRO HB3 H 1 2.158 0.000 . . . . . . 605 PRO HB3 . 25430 1 390 . 1 1 55 55 PRO CA C 13 63.549 0.000 . . . . . . 605 PRO CA . 25430 1 391 . 1 1 55 55 PRO CB C 13 32.025 0.000 . . . . . . 605 PRO CB . 25430 1 392 . 1 1 55 55 PRO CG C 13 27.157 0.000 . . . . . . 605 PRO CG . 25430 1 393 . 1 1 55 55 PRO CD C 13 50.725 0.000 . . . . . . 605 PRO CD . 25430 1 394 . 1 1 56 56 CYS H H 1 8.255 0.000 . . . . . . 606 CYS H . 25430 1 395 . 1 1 56 56 CYS HA H 1 4.310 0.000 . . . . . . 606 CYS HA . 25430 1 396 . 1 1 56 56 CYS HB2 H 1 2.758 0.000 . . . . . . 606 CYS HB . 25430 1 397 . 1 1 56 56 CYS HB3 H 1 2.758 0.000 . . . . . . 606 CYS HB . 25430 1 398 . 1 1 56 56 CYS CA C 13 58.546 0.000 . . . . . . 606 CYS CA . 25430 1 399 . 1 1 56 56 CYS CB C 13 27.466 0.000 . . . . . . 606 CYS CB . 25430 1 400 . 1 1 56 56 CYS N N 15 118.362 0.000 . . . . . . 606 CYS N . 25430 1 401 . 1 1 57 57 LEU H H 1 8.083 0.000 . . . . . . 607 LEU H . 25430 1 402 . 1 1 57 57 LEU HA H 1 4.319 0.000 . . . . . . 607 LEU HA . 25430 1 403 . 1 1 57 57 LEU HB2 H 1 1.494 0.000 . . . . . . 607 LEU HB . 25430 1 404 . 1 1 57 57 LEU HB3 H 1 1.494 0.000 . . . . . . 607 LEU HB . 25430 1 405 . 1 1 57 57 LEU CA C 13 55.005 0.000 . . . . . . 607 LEU CA . 25430 1 406 . 1 1 57 57 LEU CB C 13 42.766 0.000 . . . . . . 607 LEU CB . 25430 1 407 . 1 1 57 57 LEU CG C 13 26.925 0.000 . . . . . . 607 LEU CG . 25430 1 408 . 1 1 57 57 LEU CD1 C 13 25.070 0.000 . . . . . . 607 LEU CD1 . 25430 1 409 . 1 1 57 57 LEU CD2 C 13 23.216 0.000 . . . . . . 607 LEU CD2 . 25430 1 410 . 1 1 57 57 LEU N N 15 123.774 0.000 . . . . . . 607 LEU N . 25430 1 411 . 1 1 58 58 THR H H 1 7.820 0.000 . . . . . . 608 THR H . 25430 1 412 . 1 1 58 58 THR CA C 13 59.905 0.000 . . . . . . 608 THR CA . 25430 1 413 . 1 1 58 58 THR CB C 13 69.039 0.000 . . . . . . 608 THR CB . 25430 1 414 . 1 1 58 58 THR N N 15 114.184 0.000 . . . . . . 608 THR N . 25430 1 415 . 1 1 59 59 PRO HA H 1 4.125 0.000 . . . . . . 609 PRO HA . 25430 1 416 . 1 1 59 59 PRO HB2 H 1 2.223 0.000 . . . . . . 609 PRO HB2 . 25430 1 417 . 1 1 59 59 PRO HB3 H 1 1.817 0.000 . . . . . . 609 PRO HB3 . 25430 1 418 . 1 1 59 59 PRO CA C 13 65.216 0.000 . . . . . . 609 PRO CA . 25430 1 419 . 1 1 59 59 PRO CB C 13 31.793 0.000 . . . . . . 609 PRO CB . 25430 1 420 . 1 1 59 59 PRO CG C 13 27.466 0.000 . . . . . . 609 PRO CG . 25430 1 421 . 1 1 59 59 PRO CD C 13 50.416 0.000 . . . . . . 609 PRO CD . 25430 1 422 . 1 1 60 60 ALA H H 1 8.243 0.000 . . . . . . 610 ALA H . 25430 1 423 . 1 1 60 60 ALA HA H 1 4.042 0.000 . . . . . . 610 ALA HA . 25430 1 424 . 1 1 60 60 ALA HB1 H 1 1.281 0.000 . . . . . . 610 ALA HB . 25430 1 425 . 1 1 60 60 ALA HB2 H 1 1.281 0.000 . . . . . . 610 ALA HB . 25430 1 426 . 1 1 60 60 ALA HB3 H 1 1.281 0.000 . . . . . . 610 ALA HB . 25430 1 427 . 1 1 60 60 ALA CA C 13 54.261 0.000 . . . . . . 610 ALA CA . 25430 1 428 . 1 1 60 60 ALA CB C 13 18.425 0.000 . . . . . . 610 ALA CB . 25430 1 429 . 1 1 60 60 ALA N N 15 120.823 0.000 . . . . . . 610 ALA N . 25430 1 430 . 1 1 61 61 ALA H H 1 7.877 0.000 . . . . . . 611 ALA H . 25430 1 431 . 1 1 61 61 ALA HA H 1 4.033 0.000 . . . . . . 611 ALA HA . 25430 1 432 . 1 1 61 61 ALA HB1 H 1 1.355 0.000 . . . . . . 611 ALA HB . 25430 1 433 . 1 1 61 61 ALA HB2 H 1 1.355 0.000 . . . . . . 611 ALA HB . 25430 1 434 . 1 1 61 61 ALA HB3 H 1 1.355 0.000 . . . . . . 611 ALA HB . 25430 1 435 . 1 1 61 61 ALA CA C 13 54.235 0.000 . . . . . . 611 ALA CA . 25430 1 436 . 1 1 61 61 ALA CB C 13 18.579 0.000 . . . . . . 611 ALA CB . 25430 1 437 . 1 1 61 61 ALA N N 15 121.920 0.000 . . . . . . 611 ALA N . 25430 1 438 . 1 1 62 62 ARG H H 1 8.305 0.000 . . . . . . 612 ARG H . 25430 1 439 . 1 1 62 62 ARG HA H 1 3.959 0.000 . . . . . . 612 ARG HA . 25430 1 440 . 1 1 62 62 ARG HB2 H 1 1.641 0.000 . . . . . . 612 ARG HB . 25430 1 441 . 1 1 62 62 ARG HB3 H 1 1.641 0.000 . . . . . . 612 ARG HB . 25430 1 442 . 1 1 62 62 ARG CA C 13 58.392 0.000 . . . . . . 612 ARG CA . 25430 1 443 . 1 1 62 62 ARG CB C 13 30.093 0.000 . . . . . . 612 ARG CB . 25430 1 444 . 1 1 62 62 ARG CG C 13 27.388 0.000 . . . . . . 612 ARG CG . 25430 1 445 . 1 1 62 62 ARG CD C 13 43.384 0.000 . . . . . . 612 ARG CD . 25430 1 446 . 1 1 62 62 ARG N N 15 119.968 0.000 . . . . . . 612 ARG N . 25430 1 447 . 1 1 63 63 ALA H H 1 7.925 0.000 . . . . . . 613 ALA H . 25430 1 448 . 1 1 63 63 ALA HA H 1 4.088 0.000 . . . . . . 613 ALA HA . 25430 1 449 . 1 1 63 63 ALA HB1 H 1 1.346 0.000 . . . . . . 613 ALA HB . 25430 1 450 . 1 1 63 63 ALA HB2 H 1 1.346 0.000 . . . . . . 613 ALA HB . 25430 1 451 . 1 1 63 63 ALA HB3 H 1 1.346 0.000 . . . . . . 613 ALA HB . 25430 1 452 . 1 1 63 63 ALA CA C 13 54.235 0.000 . . . . . . 613 ALA CA . 25430 1 453 . 1 1 63 63 ALA CB C 13 18.270 0.000 . . . . . . 613 ALA CB . 25430 1 454 . 1 1 63 63 ALA N N 15 122.142 0.000 . . . . . . 613 ALA N . 25430 1 455 . 1 1 64 64 ARG H H 1 7.821 0.000 . . . . . . 614 ARG H . 25430 1 456 . 1 1 64 64 ARG HA H 1 4.033 0.000 . . . . . . 614 ARG HA . 25430 1 457 . 1 1 64 64 ARG HB2 H 1 1.706 0.000 . . . . . . 614 ARG HB . 25430 1 458 . 1 1 64 64 ARG HB3 H 1 1.706 0.000 . . . . . . 614 ARG HB . 25430 1 459 . 1 1 64 64 ARG CA C 13 58.007 0.000 . . . . . . 614 ARG CA . 25430 1 460 . 1 1 64 64 ARG CB C 13 30.325 0.000 . . . . . . 614 ARG CB . 25430 1 461 . 1 1 64 64 ARG CG C 13 27.388 0.000 . . . . . . 614 ARG CG . 25430 1 462 . 1 1 64 64 ARG CD C 13 43.384 0.000 . . . . . . 614 ARG CD . 25430 1 463 . 1 1 64 64 ARG N N 15 118.857 0.000 . . . . . . 614 ARG N . 25430 1 464 . 1 1 65 65 ALA H H 1 7.884 0.000 . . . . . . 615 ALA H . 25430 1 465 . 1 1 65 65 ALA HA H 1 4.097 0.000 . . . . . . 615 ALA HA . 25430 1 466 . 1 1 65 65 ALA HB1 H 1 1.281 0.000 . . . . . . 615 ALA HB . 25430 1 467 . 1 1 65 65 ALA HB2 H 1 1.281 0.000 . . . . . . 615 ALA HB . 25430 1 468 . 1 1 65 65 ALA HB3 H 1 1.281 0.000 . . . . . . 615 ALA HB . 25430 1 469 . 1 1 65 65 ALA CA C 13 54.081 0.000 . . . . . . 615 ALA CA . 25430 1 470 . 1 1 65 65 ALA CB C 13 18.270 0.000 . . . . . . 615 ALA CB . 25430 1 471 . 1 1 65 65 ALA N N 15 122.833 0.000 . . . . . . 615 ALA N . 25430 1 472 . 1 1 66 66 TRP H H 1 8.080 0.000 . . . . . . 616 TRP H . 25430 1 473 . 1 1 66 66 TRP HA H 1 4.374 0.000 . . . . . . 616 TRP HA . 25430 1 474 . 1 1 66 66 TRP HB2 H 1 3.192 0.000 . . . . . . 616 TRP HB . 25430 1 475 . 1 1 66 66 TRP HB3 H 1 3.192 0.000 . . . . . . 616 TRP HB . 25430 1 476 . 1 1 66 66 TRP CA C 13 58.802 0.000 . . . . . . 616 TRP CA . 25430 1 477 . 1 1 66 66 TRP CB C 13 29.166 0.000 . . . . . . 616 TRP CB . 25430 1 478 . 1 1 66 66 TRP N N 15 119.260 0.000 . . . . . . 616 TRP N . 25430 1 479 . 1 1 67 67 ALA H H 1 7.834 0.000 . . . . . . 617 ALA H . 25430 1 480 . 1 1 67 67 ALA HA H 1 3.959 0.000 . . . . . . 617 ALA HA . 25430 1 481 . 1 1 67 67 ALA HB1 H 1 1.290 0.000 . . . . . . 617 ALA HB . 25430 1 482 . 1 1 67 67 ALA HB2 H 1 1.290 0.000 . . . . . . 617 ALA HB . 25430 1 483 . 1 1 67 67 ALA HB3 H 1 1.290 0.000 . . . . . . 617 ALA HB . 25430 1 484 . 1 1 67 67 ALA CA C 13 53.979 0.000 . . . . . . 617 ALA CA . 25430 1 485 . 1 1 67 67 ALA CB C 13 18.502 0.000 . . . . . . 617 ALA CB . 25430 1 486 . 1 1 67 67 ALA N N 15 122.096 0.000 . . . . . . 617 ALA N . 25430 1 487 . 1 1 68 68 ARG H H 1 7.705 0.000 . . . . . . 618 ARG H . 25430 1 488 . 1 1 68 68 ARG HA H 1 4.033 0.000 . . . . . . 618 ARG HA . 25430 1 489 . 1 1 68 68 ARG HB2 H 1 1.715 0.000 . . . . . . 618 ARG HB . 25430 1 490 . 1 1 68 68 ARG HB3 H 1 1.715 0.000 . . . . . . 618 ARG HB . 25430 1 491 . 1 1 68 68 ARG CA C 13 57.314 0.000 . . . . . . 618 ARG CA . 25430 1 492 . 1 1 68 68 ARG CB C 13 30.325 0.000 . . . . . . 618 ARG CB . 25430 1 493 . 1 1 68 68 ARG CG C 13 27.234 0.000 . . . . . . 618 ARG CG . 25430 1 494 . 1 1 68 68 ARG CD C 13 43.384 0.000 . . . . . . 618 ARG CD . 25430 1 495 . 1 1 68 68 ARG N N 15 117.628 0.000 . . . . . . 618 ARG N . 25430 1 496 . 1 1 69 69 LEU H H 1 7.716 0.000 . . . . . . 619 LEU H . 25430 1 497 . 1 1 69 69 LEU HA H 1 4.153 0.000 . . . . . . 619 LEU HA . 25430 1 498 . 1 1 69 69 LEU HB2 H 1 1.521 0.000 . . . . . . 619 LEU HB . 25430 1 499 . 1 1 69 69 LEU HB3 H 1 1.521 0.000 . . . . . . 619 LEU HB . 25430 1 500 . 1 1 69 69 LEU CA C 13 55.826 0.000 . . . . . . 619 LEU CA . 25430 1 501 . 1 1 69 69 LEU CB C 13 42.148 0.000 . . . . . . 619 LEU CB . 25430 1 502 . 1 1 69 69 LEU CG C 13 26.770 0.000 . . . . . . 619 LEU CG . 25430 1 503 . 1 1 69 69 LEU CD1 C 13 24.761 0.000 . . . . . . 619 LEU CD1 . 25430 1 504 . 1 1 69 69 LEU CD2 C 13 23.447 0.000 . . . . . . 619 LEU CD2 . 25430 1 505 . 1 1 69 69 LEU N N 15 120.660 0.000 . . . . . . 619 LEU N . 25430 1 506 . 1 1 70 70 ARG H H 1 7.878 0.000 . . . . . . 620 ARG H . 25430 1 507 . 1 1 70 70 ARG HA H 1 4.023 0.000 . . . . . . 620 ARG HA . 25430 1 508 . 1 1 70 70 ARG HB2 H 1 1.521 0.000 . . . . . . 620 ARG HB . 25430 1 509 . 1 1 70 70 ARG HB3 H 1 1.521 0.000 . . . . . . 620 ARG HB . 25430 1 510 . 1 1 70 70 ARG CA C 13 56.493 0.000 . . . . . . 620 ARG CA . 25430 1 511 . 1 1 70 70 ARG CB C 13 30.248 0.000 . . . . . . 620 ARG CB . 25430 1 512 . 1 1 70 70 ARG CG C 13 26.770 0.000 . . . . . . 620 ARG CG . 25430 1 513 . 1 1 70 70 ARG CD C 13 43.152 0.000 . . . . . . 620 ARG CD . 25430 1 514 . 1 1 70 70 ARG N N 15 119.571 0.000 . . . . . . 620 ARG N . 25430 1 515 . 1 1 71 71 ASN H H 1 8.044 0.000 . . . . . . 621 ASN H . 25430 1 516 . 1 1 71 71 ASN CA C 13 53.260 0.000 . . . . . . 621 ASN CA . 25430 1 517 . 1 1 71 71 ASN CB C 13 38.593 0.000 . . . . . . 621 ASN CB . 25430 1 518 . 1 1 71 71 ASN N N 15 118.221 0.000 . . . . . . 621 ASN N . 25430 1 stop_ save_