data_27684 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27684 _Entry.Title ; CXCL3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-06 _Entry.Accession_date 2018-11-06 _Entry.Last_release_date 2018-11-06 _Entry.Original_release_date 2018-11-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'CXCL3 dimeric backbone resonance assignments' _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 Khushboo Gulati . . . . 27684 2 Krishnakant Gangele . . . . 27684 3 Dinesh Kumar . . . . 27684 4 'Krishna Mohan' Poluri . . . . 27684 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Indian Institute of Technology Roorkee, Roorkee, India' . 27684 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27684 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 27684 '15N chemical shifts' 67 27684 '1H chemical shifts' 67 27684 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 . . 2019-01-08 . original BMRB . 27684 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27684 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30528777 _Citation.Full_citation . _Citation.Title ; An inter-switch between hydrophobic and charged amino acids generated druggable small molecule binding pocket in chemokine paralog CXCL3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full 'Archives of biochemistry and biophysics' _Citation.Journal_volume 662 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1096-0384 _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 121 _Citation.Page_last 128 _Citation.Year 2018 _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 Khushboo Gulati . . . . 27684 1 2 Krishnakant Gangele . . . . 27684 1 3 Dinesh Kumar . . . . 27684 1 4 'Krishna Mohan' Poluri . . . . 27684 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CXCL3 27684 1 'Growth related oncogene proteins' 27684 1 'Molecular evolution' 27684 1 'Paralog Proteins' 27684 1 chemokines 27684 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27684 _Assembly.ID 1 _Assembly.Name CXCL3 _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 . _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 CXCL3 1 $CXCL3 A . yes native no no . . . 27684 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'chemotactic gradients' 27684 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CXCL3 _Entity.Sf_category entity _Entity.Sf_framecode CXCL3 _Entity.Entry_ID 27684 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CXCL3 _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 ; AVVASELRCQCLNTLPRVDF ETIQSLTVTPPGPHCTQTEV IATLKDGQEVCLNPQGPRLQ IIIKKILKSGKSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7827 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes NCBI NM_203320.2 . CXCL3 . . . . . . . . . . . . . . 27684 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Chemokines are the small proteins that play roles in many pathophysiological activities including wound healing, inflammation, angiogenesis, and cancer metastasis etc. ; 27684 1 ; They perform these functions by interacting with their cellular partners namely, G-protein coupled receptor (GPCRs) present on the leukocytes and the glycosaminoglycans (GAGs) present on endothelial cells. ; 27684 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 . ALA . 27684 1 2 . VAL . 27684 1 3 . VAL . 27684 1 4 . ALA . 27684 1 5 . SER . 27684 1 6 . GLU . 27684 1 7 . LEU . 27684 1 8 . ARG . 27684 1 9 . CYS . 27684 1 10 . GLN . 27684 1 11 . CYS . 27684 1 12 . LEU . 27684 1 13 . ASN . 27684 1 14 . THR . 27684 1 15 . LEU . 27684 1 16 . PRO . 27684 1 17 . ARG . 27684 1 18 . VAL . 27684 1 19 . ASP . 27684 1 20 . PHE . 27684 1 21 . GLU . 27684 1 22 . THR . 27684 1 23 . ILE . 27684 1 24 . GLN . 27684 1 25 . SER . 27684 1 26 . LEU . 27684 1 27 . THR . 27684 1 28 . VAL . 27684 1 29 . THR . 27684 1 30 . PRO . 27684 1 31 . PRO . 27684 1 32 . GLY . 27684 1 33 . PRO . 27684 1 34 . HIS . 27684 1 35 . CYS . 27684 1 36 . THR . 27684 1 37 . GLN . 27684 1 38 . THR . 27684 1 39 . GLU . 27684 1 40 . VAL . 27684 1 41 . ILE . 27684 1 42 . ALA . 27684 1 43 . THR . 27684 1 44 . LEU . 27684 1 45 . LYS . 27684 1 46 . ASP . 27684 1 47 . GLY . 27684 1 48 . GLN . 27684 1 49 . GLU . 27684 1 50 . VAL . 27684 1 51 . CYS . 27684 1 52 . LEU . 27684 1 53 . ASN . 27684 1 54 . PRO . 27684 1 55 . GLN . 27684 1 56 . GLY . 27684 1 57 . PRO . 27684 1 58 . ARG . 27684 1 59 . LEU . 27684 1 60 . GLN . 27684 1 61 . ILE . 27684 1 62 . ILE . 27684 1 63 . ILE . 27684 1 64 . LYS . 27684 1 65 . LYS . 27684 1 66 . ILE . 27684 1 67 . LEU . 27684 1 68 . LYS . 27684 1 69 . SER . 27684 1 70 . GLY . 27684 1 71 . LYS . 27684 1 72 . SER . 27684 1 73 . SER . 27684 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 . ALA 1 1 27684 1 . VAL 2 2 27684 1 . VAL 3 3 27684 1 . ALA 4 4 27684 1 . SER 5 5 27684 1 . GLU 6 6 27684 1 . LEU 7 7 27684 1 . ARG 8 8 27684 1 . CYS 9 9 27684 1 . GLN 10 10 27684 1 . CYS 11 11 27684 1 . LEU 12 12 27684 1 . ASN 13 13 27684 1 . THR 14 14 27684 1 . LEU 15 15 27684 1 . PRO 16 16 27684 1 . ARG 17 17 27684 1 . VAL 18 18 27684 1 . ASP 19 19 27684 1 . PHE 20 20 27684 1 . GLU 21 21 27684 1 . THR 22 22 27684 1 . ILE 23 23 27684 1 . GLN 24 24 27684 1 . SER 25 25 27684 1 . LEU 26 26 27684 1 . THR 27 27 27684 1 . VAL 28 28 27684 1 . THR 29 29 27684 1 . PRO 30 30 27684 1 . PRO 31 31 27684 1 . GLY 32 32 27684 1 . PRO 33 33 27684 1 . HIS 34 34 27684 1 . CYS 35 35 27684 1 . THR 36 36 27684 1 . GLN 37 37 27684 1 . THR 38 38 27684 1 . GLU 39 39 27684 1 . VAL 40 40 27684 1 . ILE 41 41 27684 1 . ALA 42 42 27684 1 . THR 43 43 27684 1 . LEU 44 44 27684 1 . LYS 45 45 27684 1 . ASP 46 46 27684 1 . GLY 47 47 27684 1 . GLN 48 48 27684 1 . GLU 49 49 27684 1 . VAL 50 50 27684 1 . CYS 51 51 27684 1 . LEU 52 52 27684 1 . ASN 53 53 27684 1 . PRO 54 54 27684 1 . GLN 55 55 27684 1 . GLY 56 56 27684 1 . PRO 57 57 27684 1 . ARG 58 58 27684 1 . LEU 59 59 27684 1 . GLN 60 60 27684 1 . ILE 61 61 27684 1 . ILE 62 62 27684 1 . ILE 63 63 27684 1 . LYS 64 64 27684 1 . LYS 65 65 27684 1 . ILE 66 66 27684 1 . LEU 67 67 27684 1 . LYS 68 68 27684 1 . SER 69 69 27684 1 . GLY 70 70 27684 1 . LYS 71 71 27684 1 . SER 72 72 27684 1 . SER 73 73 27684 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 27684 _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 $CXCL3 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . CXCL3 . . . . . . . . . . . 27684 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 27684 _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 $CXCL3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET . . . 27684 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27684 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sodium Phosphate Buffer of strength 50 mM at pH 6.0' _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 CXCL3 '[U-99% 13C; U-99% 15N]' . . 1 $CXCL3 . . 1 . . mM . . . . 27684 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27684 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27684 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27684 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 27684 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27684 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The protein is very stable at low ionic strength and it is useful to get very good resolved NMR spectra.' 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' 0.050 . M 27684 1 pH 6.0 . pH 27684 1 pressure 1 . atm 27684 1 temperature 298 . K 27684 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27684 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1 _Software.DOI . _Software.Details ; CARA (Computer Aided Resonance Assignment) is a freely available software (developed in Professor Kurt Wuthrich's group) for the analysis of NMR spectra and is particularly suited for protein resonance assignment. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' 'Freely Available' http://www.cara.nmr-software.org/download/CARA_1.9.1.7_win32.gz 27684 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27684 1 'data analysis' 27684 1 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 27684 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27684 _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 . 800 'Equipped with Cryoprobe' . . 27684 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 27684 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27684 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27684 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27684 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27684 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 27684 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; PANAV (http://panav.wishartlab.com/) is an efficient chemical shift validation and re-referencing tool which has been used here to validate the chemical shift referencing. According to this online application tool, the chemical shifts may be deviated from the reference database shifts as per the following: CO: -0.11ppm CA: -0.37ppm CB: -0.33ppm N: -0.23ppm. ; 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 'Indirectly Referenced' 'methyl carbon' . . . . ppm 0 na indirect 0.25144953 . . . . . 27684 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27684 1 N 15 'Indirectly Referenced' nitrogen . . . . ppm 0 na indirect 0.101329118 . . . . . 27684 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 27684 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.35 _Assigned_chem_shift_list.Chem_shift_15N_err 0.25 _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 PANAV _Assigned_chem_shift_list.Details 'Probabilistic Approach to NMR Assignment and Validation (Online Application tool).' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27684 1 2 '3D CBCA(CO)NH' . . . 27684 1 3 '3D HNCA' . . . 27684 1 4 '3D HNCACB' . . . 27684 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 27684 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.443 0.020 . 1 . . . . . 1 ALA H . 27684 1 2 . 1 1 1 1 ALA CA C 13 52.339 0.3 . 1 . . . . . 1 ALA CA . 27684 1 3 . 1 1 1 1 ALA CB C 13 19.326 0.3 . 1 . . . . . 1 ALA CB . 27684 1 4 . 1 1 1 1 ALA N N 15 123.496 0.3 . 1 . . . . . 1 ALA N . 27684 1 5 . 1 1 2 2 VAL H H 1 8.172 0.020 . 1 . . . . . 2 VAL H . 27684 1 6 . 1 1 2 2 VAL CA C 13 62.331 0.3 . 1 . . . . . 2 VAL CA . 27684 1 7 . 1 1 2 2 VAL CB C 13 32.792 0.3 . 1 . . . . . 2 VAL CB . 27684 1 8 . 1 1 2 2 VAL N N 15 120.381 0.3 . 1 . . . . . 2 VAL N . 27684 1 9 . 1 1 3 3 VAL H H 1 8.197 0.020 . 1 . . . . . 3 VAL H . 27684 1 10 . 1 1 3 3 VAL CA C 13 62.128 0.3 . 1 . . . . . 3 VAL CA . 27684 1 11 . 1 1 3 3 VAL CB C 13 32.784 0.3 . 1 . . . . . 3 VAL CB . 27684 1 12 . 1 1 3 3 VAL N N 15 125.326 0.3 . 1 . . . . . 3 VAL N . 27684 1 13 . 1 1 4 4 ALA H H 1 8.365 0.020 . 1 . . . . . 4 ALA H . 27684 1 14 . 1 1 4 4 ALA CA C 13 52.889 0.3 . 1 . . . . . 4 ALA CA . 27684 1 15 . 1 1 4 4 ALA CB C 13 18.953 0.3 . 1 . . . . . 4 ALA CB . 27684 1 16 . 1 1 4 4 ALA N N 15 128.431 0.3 . 1 . . . . . 4 ALA N . 27684 1 17 . 1 1 5 5 SER H H 1 8.112 0.020 . 1 . . . . . 5 SER H . 27684 1 18 . 1 1 5 5 SER CA C 13 58.794 0.3 . 1 . . . . . 5 SER CA . 27684 1 19 . 1 1 5 5 SER CB C 13 63.497 0.3 . 1 . . . . . 5 SER CB . 27684 1 20 . 1 1 5 5 SER N N 15 114.565 0.3 . 1 . . . . . 5 SER N . 27684 1 21 . 1 1 6 6 GLU H H 1 8.278 0.020 . 1 . . . . . 6 GLU H . 27684 1 22 . 1 1 6 6 GLU CA C 13 56.249 0.3 . 1 . . . . . 6 GLU CA . 27684 1 23 . 1 1 6 6 GLU CB C 13 30.124 0.3 . 1 . . . . . 6 GLU CB . 27684 1 24 . 1 1 6 6 GLU N N 15 121.886 0.3 . 1 . . . . . 6 GLU N . 27684 1 25 . 1 1 7 7 LEU H H 1 8.014 0.020 . 1 . . . . . 7 LEU H . 27684 1 26 . 1 1 7 7 LEU CA C 13 55.148 0.3 . 1 . . . . . 7 LEU CA . 27684 1 27 . 1 1 7 7 LEU CB C 13 41.728 0.3 . 1 . . . . . 7 LEU CB . 27684 1 28 . 1 1 7 7 LEU N N 15 122.633 0.3 . 1 . . . . . 7 LEU N . 27684 1 29 . 1 1 8 8 ARG H H 1 8.289 0.020 . 1 . . . . . 8 ARG H . 27684 1 30 . 1 1 8 8 ARG CA C 13 54.946 0.3 . 1 . . . . . 8 ARG CA . 27684 1 31 . 1 1 8 8 ARG CB C 13 31.241 0.3 . 1 . . . . . 8 ARG CB . 27684 1 32 . 1 1 8 8 ARG N N 15 120.553 0.3 . 1 . . . . . 8 ARG N . 27684 1 33 . 1 1 9 9 CYS H H 1 8.165 0.020 . 1 . . . . . 9 CYS H . 27684 1 34 . 1 1 9 9 CYS CA C 13 55.728 0.3 . 1 . . . . . 9 CYS CA . 27684 1 35 . 1 1 9 9 CYS CB C 13 38.687 0.3 . 1 . . . . . 9 CYS CB . 27684 1 36 . 1 1 9 9 CYS N N 15 119.109 0.3 . 1 . . . . . 9 CYS N . 27684 1 37 . 1 1 10 10 GLN H H 1 11.434 0.020 . 1 . . . . . 10 GLN H . 27684 1 38 . 1 1 10 10 GLN CA C 13 57.205 0.3 . 1 . . . . . 10 GLN CA . 27684 1 39 . 1 1 10 10 GLN CB C 13 31.427 0.3 . 1 . . . . . 10 GLN CB . 27684 1 40 . 1 1 10 10 GLN N N 15 126.364 0.3 . 1 . . . . . 10 GLN N . 27684 1 41 . 1 1 11 11 CYS H H 1 9.438 0.020 . 1 . . . . . 11 CYS H . 27684 1 42 . 1 1 11 11 CYS CA C 13 54.482 0.3 . 1 . . . . . 11 CYS CA . 27684 1 43 . 1 1 11 11 CYS CB C 13 41.666 0.3 . 1 . . . . . 11 CYS CB . 27684 1 44 . 1 1 11 11 CYS N N 15 120.335 0.3 . 1 . . . . . 11 CYS N . 27684 1 45 . 1 1 12 12 LEU H H 1 8.626 0.020 . 1 . . . . . 12 LEU H . 27684 1 46 . 1 1 12 12 LEU CA C 13 55.988 0.3 . 1 . . . . . 12 LEU CA . 27684 1 47 . 1 1 12 12 LEU CB C 13 42.225 0.3 . 1 . . . . . 12 LEU CB . 27684 1 48 . 1 1 12 12 LEU N N 15 125.154 0.3 . 1 . . . . . 12 LEU N . 27684 1 49 . 1 1 13 13 ASN H H 1 7.824 0.020 . 1 . . . . . 13 ASN H . 27684 1 50 . 1 1 13 13 ASN CA C 13 52.281 0.3 . 1 . . . . . 13 ASN CA . 27684 1 51 . 1 1 13 13 ASN CB C 13 40.673 0.3 . 1 . . . . . 13 ASN CB . 27684 1 52 . 1 1 13 13 ASN N N 15 115.198 0.3 . 1 . . . . . 13 ASN N . 27684 1 53 . 1 1 14 14 THR H H 1 8.238 0.020 . 1 . . . . . 14 THR H . 27684 1 54 . 1 1 14 14 THR CA C 13 60.159 0.3 . 1 . . . . . 14 THR CA . 27684 1 55 . 1 1 14 14 THR CB C 13 71.516 0.3 . 1 . . . . . 14 THR CB . 27684 1 56 . 1 1 14 14 THR N N 15 110.736 0.3 . 1 . . . . . 14 THR N . 27684 1 57 . 1 1 15 15 LEU H H 1 8.581 0.020 . 1 . . . . . 15 LEU H . 27684 1 58 . 1 1 15 15 LEU CA C 13 52.165 0.3 . 1 . . . . . 15 LEU CA . 27684 1 59 . 1 1 15 15 LEU CB C 13 42.969 0.3 . 1 . . . . . 15 LEU CB . 27684 1 60 . 1 1 15 15 LEU N N 15 123.272 0.3 . 1 . . . . . 15 LEU N . 27684 1 61 . 1 1 17 17 ARG H H 1 7.200 0.020 . 1 . . . . . 17 ARG H . 27684 1 62 . 1 1 17 17 ARG CA C 13 55.235 0.3 . 1 . . . . . 17 ARG CA . 27684 1 63 . 1 1 17 17 ARG CB C 13 31.923 0.3 . 1 . . . . . 17 ARG CB . 27684 1 64 . 1 1 17 17 ARG N N 15 113.509 0.3 . 1 . . . . . 17 ARG N . 27684 1 65 . 1 1 18 18 VAL H H 1 7.520 0.020 . 1 . . . . . 18 VAL H . 27684 1 66 . 1 1 18 18 VAL CA C 13 60.361 0.3 . 1 . . . . . 18 VAL CA . 27684 1 67 . 1 1 18 18 VAL CB C 13 35.026 0.3 . 1 . . . . . 18 VAL CB . 27684 1 68 . 1 1 18 18 VAL N N 15 116.955 0.3 . 1 . . . . . 18 VAL N . 27684 1 69 . 1 1 19 19 ASP H H 1 8.494 0.020 . 1 . . . . . 19 ASP H . 27684 1 70 . 1 1 19 19 ASP CA C 13 54.164 0.3 . 1 . . . . . 19 ASP CA . 27684 1 71 . 1 1 19 19 ASP CB C 13 40.922 0.3 . 1 . . . . . 19 ASP CB . 27684 1 72 . 1 1 19 19 ASP N N 15 124.058 0.3 . 1 . . . . . 19 ASP N . 27684 1 73 . 1 1 20 20 PHE H H 1 9.154 0.020 . 1 . . . . . 20 PHE H . 27684 1 74 . 1 1 20 20 PHE CA C 13 61.404 0.3 . 1 . . . . . 20 PHE CA . 27684 1 75 . 1 1 20 20 PHE CB C 13 39.494 0.3 . 1 . . . . . 20 PHE CB . 27684 1 76 . 1 1 20 20 PHE N N 15 128.314 0.3 . 1 . . . . . 20 PHE N . 27684 1 77 . 1 1 21 21 GLU H H 1 9.027 0.020 . 1 . . . . . 21 GLU H . 27684 1 78 . 1 1 21 21 GLU CA C 13 58.479 0.3 . 1 . . . . . 21 GLU CA . 27684 1 79 . 1 1 21 21 GLU CB C 13 28.758 0.3 . 1 . . . . . 21 GLU CB . 27684 1 80 . 1 1 21 21 GLU N N 15 117.371 0.3 . 1 . . . . . 21 GLU N . 27684 1 81 . 1 1 22 22 THR H H 1 7.561 0.020 . 1 . . . . . 22 THR H . 27684 1 82 . 1 1 22 22 THR CA C 13 61.867 0.3 . 1 . . . . . 22 THR CA . 27684 1 83 . 1 1 22 22 THR CB C 13 70.089 0.3 . 1 . . . . . 22 THR CB . 27684 1 84 . 1 1 22 22 THR N N 15 107.361 0.3 . 1 . . . . . 22 THR N . 27684 1 85 . 1 1 23 23 ILE H H 1 7.094 0.020 . 1 . . . . . 23 ILE H . 27684 1 86 . 1 1 23 23 ILE CA C 13 63.605 0.3 . 1 . . . . . 23 ILE CA . 27684 1 87 . 1 1 23 23 ILE CB C 13 38.874 0.3 . 1 . . . . . 23 ILE CB . 27684 1 88 . 1 1 23 23 ILE N N 15 120.763 0.3 . 1 . . . . . 23 ILE N . 27684 1 89 . 1 1 24 24 GLN H H 1 9.487 0.020 . 1 . . . . . 24 GLN H . 27684 1 90 . 1 1 24 24 GLN CA C 13 56.741 0.3 . 1 . . . . . 24 GLN CA . 27684 1 91 . 1 1 24 24 GLN CB C 13 30.620 0.3 . 1 . . . . . 24 GLN CB . 27684 1 92 . 1 1 24 24 GLN N N 15 127.970 0.3 . 1 . . . . . 24 GLN N . 27684 1 93 . 1 1 25 25 SER H H 1 7.944 0.020 . 1 . . . . . 25 SER H . 27684 1 94 . 1 1 25 25 SER CA C 13 58.218 0.3 . 1 . . . . . 25 SER CA . 27684 1 95 . 1 1 25 25 SER CB C 13 65.062 0.3 . 1 . . . . . 25 SER CB . 27684 1 96 . 1 1 25 25 SER N N 15 109.735 0.3 . 1 . . . . . 25 SER N . 27684 1 97 . 1 1 26 26 LEU H H 1 8.790 0.020 . 1 . . . . . 26 LEU H . 27684 1 98 . 1 1 26 26 LEU CA C 13 54.193 0.3 . 1 . . . . . 26 LEU CA . 27684 1 99 . 1 1 26 26 LEU CB C 13 46.941 0.3 . 1 . . . . . 26 LEU CB . 27684 1 100 . 1 1 26 26 LEU N N 15 122.335 0.3 . 1 . . . . . 26 LEU N . 27684 1 101 . 1 1 27 27 THR H H 1 9.123 0.020 . 1 . . . . . 27 THR H . 27684 1 102 . 1 1 27 27 THR CA C 13 61.954 0.3 . 1 . . . . . 27 THR CA . 27684 1 103 . 1 1 27 27 THR CB C 13 71.392 0.3 . 1 . . . . . 27 THR CB . 27684 1 104 . 1 1 27 27 THR N N 15 121.653 0.3 . 1 . . . . . 27 THR N . 27684 1 105 . 1 1 28 28 VAL H H 1 9.488 0.020 . 1 . . . . . 28 VAL H . 27684 1 106 . 1 1 28 28 VAL CA C 13 60.825 0.3 . 1 . . . . . 28 VAL CA . 27684 1 107 . 1 1 28 28 VAL CB C 13 34.095 0.3 . 1 . . . . . 28 VAL CB . 27684 1 108 . 1 1 28 28 VAL N N 15 126.568 0.3 . 1 . . . . . 28 VAL N . 27684 1 109 . 1 1 29 29 THR H H 1 9.118 0.020 . 1 . . . . . 29 THR H . 27684 1 110 . 1 1 29 29 THR CA C 13 59.145 0.3 . 1 . . . . . 29 THR CA . 27684 1 111 . 1 1 29 29 THR CB C 13 70.399 0.3 . 1 . . . . . 29 THR CB . 27684 1 112 . 1 1 29 29 THR N N 15 123.672 0.3 . 1 . . . . . 29 THR N . 27684 1 113 . 1 1 32 32 GLY H H 1 8.219 0.020 . 1 . . . . . 32 GLY H . 27684 1 114 . 1 1 32 32 GLY CA C 13 45.157 0.3 . 1 . . . . . 32 GLY CA . 27684 1 115 . 1 1 32 32 GLY N N 15 109.961 0.3 . 1 . . . . . 32 GLY N . 27684 1 116 . 1 1 34 34 HIS H H 1 8.299 0.020 . 1 . . . . . 34 HIS H . 27684 1 117 . 1 1 34 34 HIS CA C 13 55.293 0.3 . 1 . . . . . 34 HIS CA . 27684 1 118 . 1 1 34 34 HIS CB C 13 30.268 0.3 . 1 . . . . . 34 HIS CB . 27684 1 119 . 1 1 34 34 HIS N N 15 112.033 0.3 . 1 . . . . . 34 HIS N . 27684 1 120 . 1 1 35 35 CYS H H 1 7.025 0.020 . 1 . . . . . 35 CYS H . 27684 1 121 . 1 1 35 35 CYS CA C 13 56.829 0.3 . 1 . . . . . 35 CYS CA . 27684 1 122 . 1 1 35 35 CYS CB C 13 41.232 0.3 . 1 . . . . . 35 CYS CB . 27684 1 123 . 1 1 35 35 CYS N N 15 116.560 0.3 . 1 . . . . . 35 CYS N . 27684 1 124 . 1 1 36 36 THR H H 1 8.281 0.020 . 1 . . . . . 36 THR H . 27684 1 125 . 1 1 36 36 THR CA C 13 63.055 0.3 . 1 . . . . . 36 THR CA . 27684 1 126 . 1 1 36 36 THR CB C 13 69.034 0.3 . 1 . . . . . 36 THR CB . 27684 1 127 . 1 1 36 36 THR N N 15 117.919 0.3 . 1 . . . . . 36 THR N . 27684 1 128 . 1 1 37 37 GLN H H 1 7.388 0.020 . 1 . . . . . 37 GLN H . 27684 1 129 . 1 1 37 37 GLN CA C 13 53.874 0.3 . 1 . . . . . 37 GLN CA . 27684 1 130 . 1 1 37 37 GLN CB C 13 31.365 0.3 . 1 . . . . . 37 GLN CB . 27684 1 131 . 1 1 37 37 GLN N N 15 118.807 0.3 . 1 . . . . . 37 GLN N . 27684 1 132 . 1 1 38 38 THR H H 1 8.475 0.020 . 1 . . . . . 38 THR H . 27684 1 133 . 1 1 38 38 THR CA C 13 63.518 0.3 . 1 . . . . . 38 THR CA . 27684 1 134 . 1 1 38 38 THR CB C 13 68.972 0.3 . 1 . . . . . 38 THR CB . 27684 1 135 . 1 1 38 38 THR N N 15 120.762 0.3 . 1 . . . . . 38 THR N . 27684 1 136 . 1 1 39 39 GLU H H 1 8.323 0.020 . 1 . . . . . 39 GLU H . 27684 1 137 . 1 1 39 39 GLU CA C 13 55.843 0.3 . 1 . . . . . 39 GLU CA . 27684 1 138 . 1 1 39 39 GLU CB C 13 32.854 0.3 . 1 . . . . . 39 GLU CB . 27684 1 139 . 1 1 39 39 GLU N N 15 124.389 0.3 . 1 . . . . . 39 GLU N . 27684 1 140 . 1 1 40 40 VAL H H 1 9.444 0.020 . 1 . . . . . 40 VAL H . 27684 1 141 . 1 1 40 40 VAL CA C 13 61.027 0.3 . 1 . . . . . 40 VAL CA . 27684 1 142 . 1 1 40 40 VAL CB C 13 32.722 0.3 . 1 . . . . . 40 VAL CB . 27684 1 143 . 1 1 40 40 VAL N N 15 124.925 0.3 . 1 . . . . . 40 VAL N . 27684 1 144 . 1 1 41 41 ILE H H 1 8.800 0.020 . 1 . . . . . 41 ILE H . 27684 1 145 . 1 1 41 41 ILE CA C 13 59.985 0.3 . 1 . . . . . 41 ILE CA . 27684 1 146 . 1 1 41 41 ILE CB C 13 40.922 0.3 . 1 . . . . . 41 ILE CB . 27684 1 147 . 1 1 41 41 ILE N N 15 125.899 0.3 . 1 . . . . . 41 ILE N . 27684 1 148 . 1 1 42 42 ALA H H 1 9.638 0.020 . 1 . . . . . 42 ALA H . 27684 1 149 . 1 1 42 42 ALA CA C 13 50.022 0.3 . 1 . . . . . 42 ALA CA . 27684 1 150 . 1 1 42 42 ALA CB C 13 20.132 0.3 . 1 . . . . . 42 ALA CB . 27684 1 151 . 1 1 42 42 ALA N N 15 132.164 0.3 . 1 . . . . . 42 ALA N . 27684 1 152 . 1 1 43 43 THR H H 1 8.827 0.020 . 1 . . . . . 43 THR H . 27684 1 153 . 1 1 43 43 THR CA C 13 62.504 0.3 . 1 . . . . . 43 THR CA . 27684 1 154 . 1 1 43 43 THR CB C 13 68.972 0.3 . 1 . . . . . 43 THR CB . 27684 1 155 . 1 1 43 43 THR N N 15 120.635 0.3 . 1 . . . . . 43 THR N . 27684 1 156 . 1 1 44 44 LEU H H 1 9.390 0.020 . 1 . . . . . 44 LEU H . 27684 1 157 . 1 1 44 44 LEU CA C 13 53.700 0.3 . 1 . . . . . 44 LEU CA . 27684 1 158 . 1 1 44 44 LEU CB C 13 40.859 0.3 . 1 . . . . . 44 LEU CB . 27684 1 159 . 1 1 44 44 LEU N N 15 127.462 0.3 . 1 . . . . . 44 LEU N . 27684 1 160 . 1 1 45 45 LYS H H 1 8.539 0.020 . 1 . . . . . 45 LYS H . 27684 1 161 . 1 1 45 45 LYS CA C 13 59.468 0.3 . 1 . . . . . 45 LYS CA . 27684 1 162 . 1 1 45 45 LYS CB C 13 32.358 0.3 . 1 . . . . . 45 LYS CB . 27684 1 163 . 1 1 45 45 LYS N N 15 120.644 0.3 . 1 . . . . . 45 LYS N . 27684 1 164 . 1 1 46 46 ASP H H 1 7.783 0.020 . 1 . . . . . 46 ASP H . 27684 1 165 . 1 1 46 46 ASP CA C 13 53.295 0.3 . 1 . . . . . 46 ASP CA . 27684 1 166 . 1 1 46 46 ASP CB C 13 40.177 0.3 . 1 . . . . . 46 ASP CB . 27684 1 167 . 1 1 46 46 ASP N N 15 115.955 0.3 . 1 . . . . . 46 ASP N . 27684 1 168 . 1 1 47 47 GLY H H 1 8.047 0.020 . 1 . . . . . 47 GLY H . 27684 1 169 . 1 1 47 47 GLY CA C 13 44.781 0.3 . 1 . . . . . 47 GLY CA . 27684 1 170 . 1 1 47 47 GLY N N 15 108.533 0.3 . 1 . . . . . 47 GLY N . 27684 1 171 . 1 1 48 48 GLN H H 1 7.940 0.020 . 1 . . . . . 48 GLN H . 27684 1 172 . 1 1 48 48 GLN CA C 13 57.118 0.3 . 1 . . . . . 48 GLN CA . 27684 1 173 . 1 1 48 48 GLN CB C 13 30.682 0.3 . 1 . . . . . 48 GLN CB . 27684 1 174 . 1 1 48 48 GLN N N 15 120.225 0.3 . 1 . . . . . 48 GLN N . 27684 1 175 . 1 1 49 49 GLU H H 1 8.275 0.020 . 1 . . . . . 49 GLU H . 27684 1 176 . 1 1 49 49 GLU CA C 13 54.917 0.3 . 1 . . . . . 49 GLU CA . 27684 1 177 . 1 1 49 49 GLU CB C 13 31.303 0.3 . 1 . . . . . 49 GLU CB . 27684 1 178 . 1 1 49 49 GLU N N 15 120.267 0.3 . 1 . . . . . 49 GLU N . 27684 1 179 . 1 1 50 50 VAL H H 1 8.989 0.020 . 1 . . . . . 50 VAL H . 27684 1 180 . 1 1 50 50 VAL CA C 13 59.435 0.3 . 1 . . . . . 50 VAL CA . 27684 1 181 . 1 1 50 50 VAL CB C 13 35.523 0.3 . 1 . . . . . 50 VAL CB . 27684 1 182 . 1 1 50 50 VAL N N 15 119.026 0.3 . 1 . . . . . 50 VAL N . 27684 1 183 . 1 1 51 51 CYS H H 1 8.754 0.020 . 1 . . . . . 51 CYS H . 27684 1 184 . 1 1 51 51 CYS CA C 13 56.683 0.3 . 1 . . . . . 51 CYS CA . 27684 1 185 . 1 1 51 51 CYS CB C 13 46.755 0.3 . 1 . . . . . 51 CYS CB . 27684 1 186 . 1 1 51 51 CYS N N 15 122.044 0.3 . 1 . . . . . 51 CYS N . 27684 1 187 . 1 1 52 52 LEU H H 1 8.640 0.020 . 1 . . . . . 52 LEU H . 27684 1 188 . 1 1 52 52 LEU CA C 13 52.571 0.3 . 1 . . . . . 52 LEU CA . 27684 1 189 . 1 1 52 52 LEU CB C 13 44.149 0.3 . 1 . . . . . 52 LEU CB . 27684 1 190 . 1 1 52 52 LEU N N 15 121.217 0.3 . 1 . . . . . 52 LEU N . 27684 1 191 . 1 1 53 53 ASN H H 1 8.560 0.020 . 1 . . . . . 53 ASN H . 27684 1 192 . 1 1 53 53 ASN CA C 13 51.123 0.3 . 1 . . . . . 53 ASN CA . 27684 1 193 . 1 1 53 53 ASN CB C 13 38.874 0.3 . 1 . . . . . 53 ASN CB . 27684 1 194 . 1 1 53 53 ASN N N 15 121.335 0.3 . 1 . . . . . 53 ASN N . 27684 1 195 . 1 1 55 55 GLN H H 1 7.696 0.020 . 1 . . . . . 55 GLN H . 27684 1 196 . 1 1 55 55 GLN CA C 13 55.119 0.3 . 1 . . . . . 55 GLN CA . 27684 1 197 . 1 1 55 55 GLN CB C 13 29.069 0.3 . 1 . . . . . 55 GLN CB . 27684 1 198 . 1 1 55 55 GLN N N 15 113.772 0.3 . 1 . . . . . 55 GLN N . 27684 1 199 . 1 1 56 56 GLY H H 1 7.882 0.020 . 1 . . . . . 56 GLY H . 27684 1 200 . 1 1 56 56 GLY CA C 13 45.070 0.3 . 1 . . . . . 56 GLY CA . 27684 1 201 . 1 1 56 56 GLY N N 15 109.668 0.3 . 1 . . . . . 56 GLY N . 27684 1 202 . 1 1 58 58 ARG H H 1 8.443 0.020 . 1 . . . . . 58 ARG H . 27684 1 203 . 1 1 58 58 ARG CA C 13 58.421 0.3 . 1 . . . . . 58 ARG CA . 27684 1 204 . 1 1 58 58 ARG CB C 13 29.193 0.3 . 1 . . . . . 58 ARG CB . 27684 1 205 . 1 1 58 58 ARG N N 15 117.379 0.3 . 1 . . . . . 58 ARG N . 27684 1 206 . 1 1 59 59 LEU H H 1 7.805 0.020 . 1 . . . . . 59 LEU H . 27684 1 207 . 1 1 59 59 LEU CA C 13 57.842 0.3 . 1 . . . . . 59 LEU CA . 27684 1 208 . 1 1 59 59 LEU CB C 13 40.549 0.3 . 1 . . . . . 59 LEU CB . 27684 1 209 . 1 1 59 59 LEU N N 15 120.018 0.3 . 1 . . . . . 59 LEU N . 27684 1 210 . 1 1 60 60 GLN H H 1 7.507 0.020 . 1 . . . . . 60 GLN H . 27684 1 211 . 1 1 60 60 GLN CA C 13 59.203 0.3 . 1 . . . . . 60 GLN CA . 27684 1 212 . 1 1 60 60 GLN CB C 13 27.827 0.3 . 1 . . . . . 60 GLN CB . 27684 1 213 . 1 1 60 60 GLN N N 15 115.121 0.3 . 1 . . . . . 60 GLN N . 27684 1 214 . 1 1 61 61 ILE H H 1 7.188 0.020 . 1 . . . . . 61 ILE H . 27684 1 215 . 1 1 61 61 ILE CA C 13 64.503 0.3 . 1 . . . . . 61 ILE CA . 27684 1 216 . 1 1 61 61 ILE CB C 13 37.881 0.3 . 1 . . . . . 61 ILE CB . 27684 1 217 . 1 1 61 61 ILE N N 15 119.395 0.3 . 1 . . . . . 61 ILE N . 27684 1 218 . 1 1 62 62 ILE H H 1 7.757 0.020 . 1 . . . . . 62 ILE H . 27684 1 219 . 1 1 62 62 ILE CA C 13 65.429 0.3 . 1 . . . . . 62 ILE CA . 27684 1 220 . 1 1 62 62 ILE CB C 13 37.943 0.3 . 1 . . . . . 62 ILE CB . 27684 1 221 . 1 1 62 62 ILE N N 15 120.452 0.3 . 1 . . . . . 62 ILE N . 27684 1 222 . 1 1 63 63 ILE H H 1 8.219 0.020 . 1 . . . . . 63 ILE H . 27684 1 223 . 1 1 63 63 ILE CA C 13 65.632 0.3 . 1 . . . . . 63 ILE CA . 27684 1 224 . 1 1 63 63 ILE CB C 13 37.322 0.3 . 1 . . . . . 63 ILE CB . 27684 1 225 . 1 1 63 63 ILE N N 15 118.221 0.3 . 1 . . . . . 63 ILE N . 27684 1 226 . 1 1 64 64 LYS H H 1 7.682 0.020 . 1 . . . . . 64 LYS H . 27684 1 227 . 1 1 64 64 LYS CA C 13 60.274 0.3 . 1 . . . . . 64 LYS CA . 27684 1 228 . 1 1 64 64 LYS CB C 13 32.171 0.3 . 1 . . . . . 64 LYS CB . 27684 1 229 . 1 1 64 64 LYS N N 15 118.675 0.3 . 1 . . . . . 64 LYS N . 27684 1 230 . 1 1 65 65 LYS H H 1 7.793 0.020 . 1 . . . . . 65 LYS H . 27684 1 231 . 1 1 65 65 LYS CA C 13 59.492 0.3 . 1 . . . . . 65 LYS CA . 27684 1 232 . 1 1 65 65 LYS CB C 13 32.412 0.3 . 1 . . . . . 65 LYS CB . 27684 1 233 . 1 1 65 65 LYS N N 15 117.676 0.3 . 1 . . . . . 65 LYS N . 27684 1 234 . 1 1 66 66 ILE H H 1 8.160 0.020 . 1 . . . . . 66 ILE H . 27684 1 235 . 1 1 66 66 ILE CA C 13 65.372 0.3 . 1 . . . . . 66 ILE CA . 27684 1 236 . 1 1 66 66 ILE CB C 13 38.687 0.3 . 1 . . . . . 66 ILE CB . 27684 1 237 . 1 1 66 66 ILE N N 15 118.891 0.3 . 1 . . . . . 66 ILE N . 27684 1 238 . 1 1 67 67 LEU H H 1 8.088 0.020 . 1 . . . . . 67 LEU H . 27684 1 239 . 1 1 67 67 LEU CA C 13 57.031 0.3 . 1 . . . . . 67 LEU CA . 27684 1 240 . 1 1 67 67 LEU CB C 13 40.735 0.3 . 1 . . . . . 67 LEU CB . 27684 1 241 . 1 1 67 67 LEU N N 15 119.185 0.3 . 1 . . . . . 67 LEU N . 27684 1 242 . 1 1 68 68 LYS H H 1 7.387 0.020 . 1 . . . . . 68 LYS H . 27684 1 243 . 1 1 68 68 LYS CA C 13 56.596 0.3 . 1 . . . . . 68 LYS CA . 27684 1 244 . 1 1 68 68 LYS CB C 13 32.233 0.3 . 1 . . . . . 68 LYS CB . 27684 1 245 . 1 1 68 68 LYS N N 15 117.184 0.3 . 1 . . . . . 68 LYS N . 27684 1 246 . 1 1 69 69 SER H H 1 7.747 0.020 . 1 . . . . . 69 SER H . 27684 1 247 . 1 1 69 69 SER CA C 13 59.521 0.3 . 1 . . . . . 69 SER CA . 27684 1 248 . 1 1 69 69 SER CB C 13 64.069 0.3 . 1 . . . . . 69 SER CB . 27684 1 249 . 1 1 69 69 SER N N 15 115.723 0.3 . 1 . . . . . 69 SER N . 27684 1 250 . 1 1 70 70 GLY H H 1 8.328 0.020 . 1 . . . . . 70 GLY H . 27684 1 251 . 1 1 70 70 GLY CA C 13 45.224 0.3 . 1 . . . . . 70 GLY CA . 27684 1 252 . 1 1 70 70 GLY N N 15 110.174 0.3 . 1 . . . . . 70 GLY N . 27684 1 253 . 1 1 71 71 LYS H H 1 8.030 0.020 . 1 . . . . . 71 LYS H . 27684 1 254 . 1 1 71 71 LYS CA C 13 56.104 0.3 . 1 . . . . . 71 LYS CA . 27684 1 255 . 1 1 71 71 LYS CB C 13 33.350 0.3 . 1 . . . . . 71 LYS CB . 27684 1 256 . 1 1 71 71 LYS N N 15 120.704 0.3 . 1 . . . . . 71 LYS N . 27684 1 257 . 1 1 72 72 SER H H 1 8.429 0.020 . 1 . . . . . 72 SER H . 27684 1 258 . 1 1 72 72 SER CA C 13 58.508 0.3 . 1 . . . . . 72 SER CA . 27684 1 259 . 1 1 72 72 SER CB C 13 64.069 0.3 . 1 . . . . . 72 SER CB . 27684 1 260 . 1 1 72 72 SER N N 15 118.045 0.3 . 1 . . . . . 72 SER N . 27684 1 261 . 1 1 73 73 SER H H 1 7.873 0.020 . 1 . . . . . 73 SER H . 27684 1 262 . 1 1 73 73 SER CA C 13 60.014 0.3 . 1 . . . . . 73 SER CA . 27684 1 263 . 1 1 73 73 SER CB C 13 64.565 0.3 . 1 . . . . . 73 SER CB . 27684 1 264 . 1 1 73 73 SER N N 15 122.715 0.3 . 1 . . . . . 73 SER N . 27684 1 stop_ save_