data_12020 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 12020 _Entry.Title ; 1H and 15N Chemical Shifts Assignment for wild-type SPINK1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-01 _Entry.Accession_date 2018-06-04 _Entry.Last_release_date 2018-06-04 _Entry.Original_release_date 2018-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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 . _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 Fanni Sebak . . . . 12020 2 Andrea Bodor . . . . 12020 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Structural Chemistry and Biology, ELTE' . 12020 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 12020 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 45 12020 '1H chemical shifts' 292 12020 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 . . 2019-02-07 . original BMRB . 12020 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 12020 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30543823 _Citation.Full_citation . _Citation.Title ; Directed Evolution of Canonical Loops and Their Swapping between Unrelated Serine Proteinase Inhibitors Disprove the Interscaffolding Additivity Model ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 557 _Citation.Page_last 575 _Citation.Year 2019 _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 Eszter Boros E. . . . 12020 1 2 Fanni Sebak F. . . . 12020 1 3 David Heja D. . . . 12020 1 4 David Szakacs D. . . . 12020 1 5 Katalin Zboray K. . . . 12020 1 6 Gitta Schlosser G. . . . 12020 1 7 Andras Micsonai A. . . . 12020 1 8 Jozsef Kardos J. . . . 12020 1 9 Andrea Bodor A. . . . 12020 1 10 Gabor Pal G. . . . 12020 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 12020 _Assembly.ID 1 _Assembly.Name 'wild-type SPINK1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 6450 _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 SPINK1 1 $wild-type_SPINK1 A . yes native no no . . . 12020 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 SPINK1 1 CYS 12 12 SG . 1 SPINK1 1 CYS 41 41 SG . SPINK1 . 9 CYS SG . SPINK1 . 38 CYS SG 12020 1 2 disulfide single . 1 SPINK1 1 CYS 19 19 SG . 1 SPINK1 1 CYS 38 38 SG . SPINK1 . 16 CYS SG . SPINK1 . 35 CYS SG 12020 1 3 disulfide single . 1 SPINK1 1 CYS 27 27 SG . 1 SPINK1 1 CYS 59 59 SG . SPINK1 . 24 CYS SG . SPINK1 . 56 CYS SG 12020 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_wild-type_SPINK1 _Entity.Sf_category entity _Entity.Sf_framecode wild-type_SPINK1 _Entity.Entry_ID 12020 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name wild-type_SPINK1 _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 ; GSGDSLGREAKCYNELNGCT KIYDPVCGTDGNTYPNECVL CFENRKRQTSILIQKSGPC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -2,G -1,S 0,G 1,D 2,S ...... 54,G 55,P 56,C ; _Entity.Polymer_author_seq_details 'Residues -2-0 represent a cloning artifact.' _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 59 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 12020 1 2 -1 SER . 12020 1 3 0 GLY . 12020 1 4 1 ASP . 12020 1 5 2 SER . 12020 1 6 3 LEU . 12020 1 7 4 GLY . 12020 1 8 5 ARG . 12020 1 9 6 GLU . 12020 1 10 7 ALA . 12020 1 11 8 LYS . 12020 1 12 9 CYS . 12020 1 13 10 TYR . 12020 1 14 11 ASN . 12020 1 15 12 GLU . 12020 1 16 13 LEU . 12020 1 17 14 ASN . 12020 1 18 15 GLY . 12020 1 19 16 CYS . 12020 1 20 17 THR . 12020 1 21 18 LYS . 12020 1 22 19 ILE . 12020 1 23 20 TYR . 12020 1 24 21 ASP . 12020 1 25 22 PRO . 12020 1 26 23 VAL . 12020 1 27 24 CYS . 12020 1 28 25 GLY . 12020 1 29 26 THR . 12020 1 30 27 ASP . 12020 1 31 28 GLY . 12020 1 32 29 ASN . 12020 1 33 30 THR . 12020 1 34 31 TYR . 12020 1 35 32 PRO . 12020 1 36 33 ASN . 12020 1 37 34 GLU . 12020 1 38 35 CYS . 12020 1 39 36 VAL . 12020 1 40 37 LEU . 12020 1 41 38 CYS . 12020 1 42 39 PHE . 12020 1 43 40 GLU . 12020 1 44 41 ASN . 12020 1 45 42 ARG . 12020 1 46 43 LYS . 12020 1 47 44 ARG . 12020 1 48 45 GLN . 12020 1 49 46 THR . 12020 1 50 47 SER . 12020 1 51 48 ILE . 12020 1 52 49 LEU . 12020 1 53 50 ILE . 12020 1 54 51 GLN . 12020 1 55 52 LYS . 12020 1 56 53 SER . 12020 1 57 54 GLY . 12020 1 58 55 PRO . 12020 1 59 56 CYS . 12020 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 12020 1 . SER 2 2 12020 1 . GLY 3 3 12020 1 . ASP 4 4 12020 1 . SER 5 5 12020 1 . LEU 6 6 12020 1 . GLY 7 7 12020 1 . ARG 8 8 12020 1 . GLU 9 9 12020 1 . ALA 10 10 12020 1 . LYS 11 11 12020 1 . CYS 12 12 12020 1 . TYR 13 13 12020 1 . ASN 14 14 12020 1 . GLU 15 15 12020 1 . LEU 16 16 12020 1 . ASN 17 17 12020 1 . GLY 18 18 12020 1 . CYS 19 19 12020 1 . THR 20 20 12020 1 . LYS 21 21 12020 1 . ILE 22 22 12020 1 . TYR 23 23 12020 1 . ASP 24 24 12020 1 . PRO 25 25 12020 1 . VAL 26 26 12020 1 . CYS 27 27 12020 1 . GLY 28 28 12020 1 . THR 29 29 12020 1 . ASP 30 30 12020 1 . GLY 31 31 12020 1 . ASN 32 32 12020 1 . THR 33 33 12020 1 . TYR 34 34 12020 1 . PRO 35 35 12020 1 . ASN 36 36 12020 1 . GLU 37 37 12020 1 . CYS 38 38 12020 1 . VAL 39 39 12020 1 . LEU 40 40 12020 1 . CYS 41 41 12020 1 . PHE 42 42 12020 1 . GLU 43 43 12020 1 . ASN 44 44 12020 1 . ARG 45 45 12020 1 . LYS 46 46 12020 1 . ARG 47 47 12020 1 . GLN 48 48 12020 1 . THR 49 49 12020 1 . SER 50 50 12020 1 . ILE 51 51 12020 1 . LEU 52 52 12020 1 . ILE 53 53 12020 1 . GLN 54 54 12020 1 . LYS 55 55 12020 1 . SER 56 56 12020 1 . GLY 57 57 12020 1 . PRO 58 58 12020 1 . CYS 59 59 12020 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 12020 _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 $wild-type_SPINK1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 12020 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 12020 _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 $wild-type_SPINK1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . M13KO7 . . . 12020 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 12020 _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 'wild-type SPINK1' 'natural abundance' 1 $assembly 1 $wild-type_SPINK1 . protein 1 . . mM . . . . 12020 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 12020 1 3 DSS 'natural abundance' . . . . . . 5 . . uL . . . . 12020 1 4 H2O 'natural abundance' . . . . . solvent 450 . . uL . . . . 12020 1 5 D2O [U-2H] . . . . . solvent 50 . . uL . . . . 12020 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 12020 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 12020 1 pressure 1 . atm 12020 1 temperature 298 . K 12020 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 12020 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 12020 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 12020 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 12020 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 12020 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 12020 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 12020 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avence _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 12020 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 700 . . . 12020 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 12020 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12020 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12020 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12020 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 12020 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 12020 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 12020 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 12020 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 12020 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 12020 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 12020 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 5 5 SER H H 1 8.775 0.02 . 1 . . . . . 2 SER H . 12020 1 2 . 1 1 5 5 SER HA H 1 4.517 0.02 . 1 . . . . . 2 SER HA . 12020 1 3 . 1 1 5 5 SER HB2 H 1 3.906 0.02 . 2 . . . . . 2 SER HB2 . 12020 1 4 . 1 1 5 5 SER HB3 H 1 3.906 0.02 . 2 . . . . . 2 SER HB3 . 12020 1 5 . 1 1 5 5 SER N N 15 116.039 0.3 . 1 . . . . . 2 SER N . 12020 1 6 . 1 1 6 6 LEU H H 1 8.274 0.02 . 1 . . . . . 3 LEU H . 12020 1 7 . 1 1 6 6 LEU HA H 1 4.330 0.02 . 1 . . . . . 3 LEU HA . 12020 1 8 . 1 1 6 6 LEU HB2 H 1 1.706 0.02 . 1 . . . . . 3 LEU HB2 . 12020 1 9 . 1 1 6 6 LEU HB3 H 1 1.625 0.02 . 1 . . . . . 3 LEU HB3 . 12020 1 10 . 1 1 6 6 LEU HG H 1 1.281 0.02 . 1 . . . . . 3 LEU HG . 12020 1 11 . 1 1 6 6 LEU N N 15 123.882 0.3 . 1 . . . . . 3 LEU N . 12020 1 12 . 1 1 7 7 GLY H H 1 8.046 0.02 . 1 . . . . . 4 GLY H . 12020 1 13 . 1 1 7 7 GLY HA2 H 1 4.008 0.02 . 1 . . . . . 4 GLY HA2 . 12020 1 14 . 1 1 7 7 GLY HA3 H 1 3.747 0.02 . 1 . . . . . 4 GLY HA3 . 12020 1 15 . 1 1 7 7 GLY N N 15 107.644 0.3 . 1 . . . . . 4 GLY N . 12020 1 16 . 1 1 8 8 ARG H H 1 8.362 0.02 . 1 . . . . . 5 ARG H . 12020 1 17 . 1 1 8 8 ARG HA H 1 4.642 0.02 . 1 . . . . . 5 ARG HA . 12020 1 18 . 1 1 8 8 ARG HB2 H 1 1.804 0.02 . 1 . . . . . 5 ARG HB2 . 12020 1 19 . 1 1 8 8 ARG HB3 H 1 1.735 0.02 . 1 . . . . . 5 ARG HB3 . 12020 1 20 . 1 1 8 8 ARG HD2 H 1 3.164 0.02 . 2 . . . . . 5 ARG HD2 . 12020 1 21 . 1 1 8 8 ARG HD3 H 1 3.164 0.02 . 2 . . . . . 5 ARG HD3 . 12020 1 22 . 1 1 8 8 ARG HG2 H 1 1.550 0.02 . 1 . . . . . 5 ARG HG2 . 12020 1 23 . 1 1 8 8 ARG HG3 H 1 1.606 0.02 . 1 . . . . . 5 ARG HG3 . 12020 1 24 . 1 1 8 8 ARG N N 15 119.362 0.3 . 1 . . . . . 5 ARG N . 12020 1 25 . 1 1 9 9 GLU H H 1 8.599 0.02 . 1 . . . . . 6 GLU H . 12020 1 26 . 1 1 9 9 GLU HA H 1 4.281 0.02 . 1 . . . . . 6 GLU HA . 12020 1 27 . 1 1 9 9 GLU HB2 H 1 1.984 0.02 . 1 . . . . . 6 GLU HB2 . 12020 1 28 . 1 1 9 9 GLU HB3 H 1 1.906 0.02 . 1 . . . . . 6 GLU HB3 . 12020 1 29 . 1 1 9 9 GLU HG2 H 1 2.488 0.02 . 1 . . . . . 6 GLU HG2 . 12020 1 30 . 1 1 9 9 GLU HG3 H 1 2.424 0.02 . 1 . . . . . 6 GLU HG3 . 12020 1 31 . 1 1 9 9 GLU N N 15 121.909 0.3 . 1 . . . . . 6 GLU N . 12020 1 32 . 1 1 10 10 ALA H H 1 8.870 0.02 . 1 . . . . . 7 ALA H . 12020 1 33 . 1 1 10 10 ALA HA H 1 4.228 0.02 . 1 . . . . . 7 ALA HA . 12020 1 34 . 1 1 10 10 ALA HB1 H 1 1.306 0.02 . 1 . . . . . 7 ALA MB . 12020 1 35 . 1 1 10 10 ALA HB2 H 1 1.306 0.02 . 1 . . . . . 7 ALA MB . 12020 1 36 . 1 1 10 10 ALA HB3 H 1 1.306 0.02 . 1 . . . . . 7 ALA MB . 12020 1 37 . 1 1 10 10 ALA N N 15 127.184 0.3 . 1 . . . . . 7 ALA N . 12020 1 38 . 1 1 11 11 LYS H H 1 8.524 0.02 . 1 . . . . . 8 LYS H . 12020 1 39 . 1 1 11 11 LYS HA H 1 4.338 0.02 . 1 . . . . . 8 LYS HA . 12020 1 40 . 1 1 11 11 LYS HB2 H 1 1.649 0.02 . 2 . . . . . 8 LYS HB2 . 12020 1 41 . 1 1 11 11 LYS HB3 H 1 1.649 0.02 . 2 . . . . . 8 LYS HB3 . 12020 1 42 . 1 1 11 11 LYS HD2 H 1 1.326 0.02 . 2 . . . . . 8 LYS HD2 . 12020 1 43 . 1 1 11 11 LYS HD3 H 1 1.326 0.02 . 2 . . . . . 8 LYS HD3 . 12020 1 44 . 1 1 11 11 LYS HG2 H 1 1.402 0.02 . 2 . . . . . 8 LYS HG2 . 12020 1 45 . 1 1 11 11 LYS HG3 H 1 1.402 0.02 . 2 . . . . . 8 LYS HG3 . 12020 1 46 . 1 1 12 12 CYS H H 1 8.260 0.02 . 1 . . . . . 9 CYS H . 12020 1 47 . 1 1 12 12 CYS HA H 1 4.786 0.02 . 1 . . . . . 9 CYS HA . 12020 1 48 . 1 1 12 12 CYS HB2 H 1 2.829 0.02 . 2 . . . . . 9 CYS HB2 . 12020 1 49 . 1 1 12 12 CYS HB3 H 1 2.829 0.02 . 2 . . . . . 9 CYS HB3 . 12020 1 50 . 1 1 12 12 CYS N N 15 120.112 0.3 . 1 . . . . . 9 CYS N . 12020 1 51 . 1 1 13 13 TYR H H 1 8.056 0.02 . 1 . . . . . 10 TYR H . 12020 1 52 . 1 1 13 13 TYR HA H 1 4.580 0.02 . 1 . . . . . 10 TYR HA . 12020 1 53 . 1 1 13 13 TYR HB2 H 1 3.138 0.02 . 1 . . . . . 10 TYR HB2 . 12020 1 54 . 1 1 13 13 TYR HB3 H 1 2.933 0.02 . 1 . . . . . 10 TYR HB3 . 12020 1 55 . 1 1 13 13 TYR HD1 H 1 7.721 0.02 . 3 . . . . . 10 TYR HD1 . 12020 1 56 . 1 1 13 13 TYR HD2 H 1 7.721 0.02 . 3 . . . . . 10 TYR HD2 . 12020 1 57 . 1 1 13 13 TYR N N 15 120.757 0.3 . 1 . . . . . 10 TYR N . 12020 1 58 . 1 1 14 14 ASN H H 1 8.526 0.02 . 1 . . . . . 11 ASN H . 12020 1 59 . 1 1 14 14 ASN HA H 1 4.622 0.02 . 1 . . . . . 11 ASN HA . 12020 1 60 . 1 1 14 14 ASN HB2 H 1 2.950 0.02 . 1 . . . . . 11 ASN HB2 . 12020 1 61 . 1 1 14 14 ASN HB3 H 1 2.737 0.02 . 1 . . . . . 11 ASN HB3 . 12020 1 62 . 1 1 14 14 ASN N N 15 119.307 0.3 . 1 . . . . . 11 ASN N . 12020 1 63 . 1 1 15 15 GLU H H 1 8.161 0.02 . 1 . . . . . 12 GLU H . 12020 1 64 . 1 1 15 15 GLU HA H 1 4.463 0.02 . 1 . . . . . 12 GLU HA . 12020 1 65 . 1 1 15 15 GLU HB2 H 1 2.204 0.02 . 1 . . . . . 12 GLU HB2 . 12020 1 66 . 1 1 15 15 GLU HB3 H 1 1.990 0.02 . 1 . . . . . 12 GLU HB3 . 12020 1 67 . 1 1 15 15 GLU HG2 H 1 2.453 0.02 . 1 . . . . . 12 GLU HG2 . 12020 1 68 . 1 1 15 15 GLU N N 15 119.959 0.3 . 1 . . . . . 12 GLU N . 12020 1 69 . 1 1 16 16 LEU H H 1 8.306 0.02 . 1 . . . . . 13 LEU H . 12020 1 70 . 1 1 16 16 LEU HA H 1 4.245 0.02 . 1 . . . . . 13 LEU HA . 12020 1 71 . 1 1 16 16 LEU HB2 H 1 1.620 0.02 . 1 . . . . . 13 LEU HB2 . 12020 1 72 . 1 1 16 16 LEU HB3 H 1 1.620 0.02 . 1 . . . . . 13 LEU HB3 . 12020 1 73 . 1 1 16 16 LEU HD11 H 1 0.923 0.02 . 1 . . . . . 13 LEU MD1 . 12020 1 74 . 1 1 16 16 LEU HD12 H 1 0.923 0.02 . 1 . . . . . 13 LEU MD1 . 12020 1 75 . 1 1 16 16 LEU HD13 H 1 0.923 0.02 . 1 . . . . . 13 LEU MD1 . 12020 1 76 . 1 1 16 16 LEU HD21 H 1 0.875 0.02 . 1 . . . . . 13 LEU MD2 . 12020 1 77 . 1 1 16 16 LEU HD22 H 1 0.875 0.02 . 1 . . . . . 13 LEU MD2 . 12020 1 78 . 1 1 16 16 LEU HD23 H 1 0.875 0.02 . 1 . . . . . 13 LEU MD2 . 12020 1 79 . 1 1 16 16 LEU HG H 1 1.620 0.02 . 1 . . . . . 13 LEU HG . 12020 1 80 . 1 1 16 16 LEU N N 15 122.203 0.3 . 1 . . . . . 13 LEU N . 12020 1 81 . 1 1 17 17 ASN H H 1 8.401 0.02 . 1 . . . . . 14 ASN H . 12020 1 82 . 1 1 17 17 ASN HA H 1 4.743 0.02 . 1 . . . . . 14 ASN HA . 12020 1 83 . 1 1 17 17 ASN HB2 H 1 2.890 0.02 . 1 . . . . . 14 ASN HB2 . 12020 1 84 . 1 1 17 17 ASN HB3 H 1 2.740 0.02 . 1 . . . . . 14 ASN HB3 . 12020 1 85 . 1 1 17 17 ASN N N 15 117.211 0.3 . 1 . . . . . 14 ASN N . 12020 1 86 . 1 1 18 18 GLY H H 1 7.899 0.02 . 1 . . . . . 15 GLY H . 12020 1 87 . 1 1 18 18 GLY HA2 H 1 4.026 0.02 . 1 . . . . . 15 GLY HA2 . 12020 1 88 . 1 1 18 18 GLY HA3 H 1 3.721 0.02 . 1 . . . . . 15 GLY HA3 . 12020 1 89 . 1 1 18 18 GLY N N 15 107.941 0.3 . 1 . . . . . 15 GLY N . 12020 1 90 . 1 1 19 19 CYS H H 1 8.235 0.02 . 1 . . . . . 16 CYS H . 12020 1 91 . 1 1 19 19 CYS HA H 1 4.892 0.02 . 1 . . . . . 16 CYS HA . 12020 1 92 . 1 1 19 19 CYS HB2 H 1 3.291 0.02 . 1 . . . . . 16 CYS HB2 . 12020 1 93 . 1 1 19 19 CYS HB3 H 1 2.740 0.02 . 1 . . . . . 16 CYS HB3 . 12020 1 94 . 1 1 19 19 CYS N N 15 117.803 0.3 . 1 . . . . . 16 CYS N . 12020 1 95 . 1 1 20 20 THR H H 1 8.258 0.02 . 1 . . . . . 17 THR H . 12020 1 96 . 1 1 20 20 THR HA H 1 4.364 0.02 . 1 . . . . . 17 THR HA . 12020 1 97 . 1 1 20 20 THR HB H 1 4.347 0.02 . 1 . . . . . 17 THR HB . 12020 1 98 . 1 1 20 20 THR HG21 H 1 1.281 0.02 . 1 . . . . . 17 THR HG1 . 12020 1 99 . 1 1 20 20 THR HG22 H 1 1.281 0.02 . 1 . . . . . 17 THR HG1 . 12020 1 100 . 1 1 20 20 THR HG23 H 1 1.281 0.02 . 1 . . . . . 17 THR HG1 . 12020 1 101 . 1 1 20 20 THR N N 15 114.596 0.3 . 1 . . . . . 17 THR N . 12020 1 102 . 1 1 21 21 LYS H H 1 8.425 0.02 . 1 . . . . . 18 LYS H . 12020 1 103 . 1 1 21 21 LYS HA H 1 4.332 0.02 . 1 . . . . . 18 LYS HA . 12020 1 104 . 1 1 21 21 LYS HB2 H 1 2.006 0.02 . 2 . . . . . 18 LYS HB2 . 12020 1 105 . 1 1 21 21 LYS HB3 H 1 2.006 0.02 . 2 . . . . . 18 LYS HB3 . 12020 1 106 . 1 1 21 21 LYS HD2 H 1 1.698 0.02 . 1 . . . . . 18 LYS HD2 . 12020 1 107 . 1 1 21 21 LYS HD3 H 1 1.670 0.02 . 1 . . . . . 18 LYS HD3 . 12020 1 108 . 1 1 21 21 LYS HG2 H 1 1.474 0.02 . 1 . . . . . 18 LYS HG2 . 12020 1 109 . 1 1 21 21 LYS HG3 H 1 1.387 0.02 . 1 . . . . . 18 LYS HG3 . 12020 1 110 . 1 1 21 21 LYS N N 15 121.945 0.3 . 1 . . . . . 18 LYS N . 12020 1 111 . 1 1 22 22 ILE H H 1 7.417 0.02 . 1 . . . . . 19 ILE H . 12020 1 112 . 1 1 22 22 ILE HA H 1 4.061 0.02 . 1 . . . . . 19 ILE HA . 12020 1 113 . 1 1 22 22 ILE HB H 1 1.817 0.02 . 1 . . . . . 19 ILE HB . 12020 1 114 . 1 1 22 22 ILE HD11 H 1 0.896 0.02 . 1 . . . . . 19 ILE MD . 12020 1 115 . 1 1 22 22 ILE HD12 H 1 0.896 0.02 . 1 . . . . . 19 ILE MD . 12020 1 116 . 1 1 22 22 ILE HD13 H 1 0.896 0.02 . 1 . . . . . 19 ILE MD . 12020 1 117 . 1 1 23 23 TYR H H 1 8.839 0.02 . 1 . . . . . 20 TYR H . 12020 1 118 . 1 1 23 23 TYR HA H 1 4.787 0.02 . 1 . . . . . 20 TYR HA . 12020 1 119 . 1 1 23 23 TYR HB2 H 1 3.105 0.02 . 1 . . . . . 20 TYR HB2 . 12020 1 120 . 1 1 23 23 TYR HB3 H 1 2.958 0.02 . 1 . . . . . 20 TYR HB3 . 12020 1 121 . 1 1 24 24 ASP H H 1 8.660 0.02 . 1 . . . . . 21 ASP H . 12020 1 122 . 1 1 24 24 ASP HA H 1 4.852 0.02 . 1 . . . . . 21 ASP HA . 12020 1 123 . 1 1 24 24 ASP HB2 H 1 2.815 0.02 . 1 . . . . . 21 ASP HB2 . 12020 1 124 . 1 1 24 24 ASP HB3 H 1 2.650 0.02 . 1 . . . . . 21 ASP HB3 . 12020 1 125 . 1 1 24 24 ASP N N 15 121.088 0.3 . 1 . . . . . 21 ASP N . 12020 1 126 . 1 1 25 25 PRO HA H 1 4.440 0.02 . 1 . . . . . 22 PRO HA . 12020 1 127 . 1 1 25 25 PRO HB2 H 1 1.746 0.02 . 2 . . . . . 22 PRO HB2 . 12020 1 128 . 1 1 25 25 PRO HB3 H 1 1.746 0.02 . 2 . . . . . 22 PRO HB3 . 12020 1 129 . 1 1 25 25 PRO HD2 H 1 3.366 0.02 . 2 . . . . . 22 PRO HD2 . 12020 1 130 . 1 1 25 25 PRO HD3 H 1 3.366 0.02 . 2 . . . . . 22 PRO HD3 . 12020 1 131 . 1 1 25 25 PRO HG2 H 1 1.642 0.02 . 2 . . . . . 22 PRO HG2 . 12020 1 132 . 1 1 25 25 PRO HG3 H 1 1.642 0.02 . 2 . . . . . 22 PRO HG3 . 12020 1 133 . 1 1 26 26 VAL H H 1 8.196 0.02 . 1 . . . . . 23 VAL H . 12020 1 134 . 1 1 26 26 VAL HA H 1 4.700 0.02 . 1 . . . . . 23 VAL HA . 12020 1 135 . 1 1 26 26 VAL HB H 1 2.102 0.02 . 1 . . . . . 23 VAL HB . 12020 1 136 . 1 1 26 26 VAL HG11 H 1 0.940 0.02 . 1 . . . . . 23 VAL HG1 . 12020 1 137 . 1 1 26 26 VAL HG12 H 1 0.940 0.02 . 1 . . . . . 23 VAL HG1 . 12020 1 138 . 1 1 26 26 VAL HG13 H 1 0.940 0.02 . 1 . . . . . 23 VAL HG1 . 12020 1 139 . 1 1 26 26 VAL HG21 H 1 0.655 0.02 . 1 . . . . . 23 VAL HG2 . 12020 1 140 . 1 1 26 26 VAL HG22 H 1 0.655 0.02 . 1 . . . . . 23 VAL HG2 . 12020 1 141 . 1 1 26 26 VAL HG23 H 1 0.655 0.02 . 1 . . . . . 23 VAL HG2 . 12020 1 142 . 1 1 26 26 VAL N N 15 109.986 0.3 . 1 . . . . . 23 VAL N . 12020 1 143 . 1 1 27 27 CYS H H 1 8.574 0.02 . 1 . . . . . 24 CYS H . 12020 1 144 . 1 1 27 27 CYS HA H 1 5.360 0.02 . 1 . . . . . 24 CYS HA . 12020 1 145 . 1 1 27 27 CYS HB2 H 1 2.919 0.02 . 1 . . . . . 24 CYS HB2 . 12020 1 146 . 1 1 27 27 CYS HB3 H 1 2.781 0.02 . 1 . . . . . 24 CYS HB3 . 12020 1 147 . 1 1 27 27 CYS N N 15 121.973 0.3 . 1 . . . . . 24 CYS N . 12020 1 148 . 1 1 28 28 GLY H H 1 9.716 0.02 . 1 . . . . . 25 GLY H . 12020 1 149 . 1 1 28 28 GLY HA2 H 1 5.209 0.02 . 1 . . . . . 25 GLY HA2 . 12020 1 150 . 1 1 28 28 GLY HA3 H 1 4.283 0.02 . 1 . . . . . 25 GLY HA3 . 12020 1 151 . 1 1 28 28 GLY N N 15 116.143 0.3 . 1 . . . . . 25 GLY N . 12020 1 152 . 1 1 29 29 THR H H 1 9.050 0.02 . 1 . . . . . 26 THR H . 12020 1 153 . 1 1 29 29 THR HA H 1 4.192 0.02 . 1 . . . . . 26 THR HA . 12020 1 154 . 1 1 29 29 THR N N 15 114.157 0.3 . 1 . . . . . 26 THR N . 12020 1 155 . 1 1 30 30 ASP H H 1 8.451 0.02 . 1 . . . . . 27 ASP H . 12020 1 156 . 1 1 30 30 ASP HA H 1 4.549 0.02 . 1 . . . . . 27 ASP HA . 12020 1 157 . 1 1 30 30 ASP HB2 H 1 3.036 0.02 . 1 . . . . . 27 ASP HB2 . 12020 1 158 . 1 1 30 30 ASP HB3 H 1 2.743 0.02 . 1 . . . . . 27 ASP HB3 . 12020 1 159 . 1 1 30 30 ASP N N 15 118.451 0.3 . 1 . . . . . 27 ASP N . 12020 1 160 . 1 1 31 31 GLY H H 1 8.327 0.02 . 1 . . . . . 28 GLY H . 12020 1 161 . 1 1 31 31 GLY HA2 H 1 4.135 0.02 . 1 . . . . . 28 GLY HA2 . 12020 1 162 . 1 1 31 31 GLY HA3 H 1 3.747 0.02 . 1 . . . . . 28 GLY HA3 . 12020 1 163 . 1 1 31 31 GLY N N 15 108.622 0.3 . 1 . . . . . 28 GLY N . 12020 1 164 . 1 1 32 32 ASN H H 1 7.894 0.02 . 1 . . . . . 29 ASN H . 12020 1 165 . 1 1 32 32 ASN HA H 1 4.955 0.02 . 1 . . . . . 29 ASN HA . 12020 1 166 . 1 1 32 32 ASN HB2 H 1 2.809 0.02 . 1 . . . . . 29 ASN HB2 . 12020 1 167 . 1 1 32 32 ASN HB3 H 1 2.160 0.02 . 1 . . . . . 29 ASN HB3 . 12020 1 168 . 1 1 32 32 ASN N N 15 118.181 0.3 . 1 . . . . . 29 ASN N . 12020 1 169 . 1 1 33 33 THR H H 1 8.656 0.02 . 1 . . . . . 30 THR H . 12020 1 170 . 1 1 33 33 THR HA H 1 4.882 0.02 . 1 . . . . . 30 THR HA . 12020 1 171 . 1 1 33 33 THR HB H 1 4.005 0.02 . 1 . . . . . 30 THR HB . 12020 1 172 . 1 1 33 33 THR HG21 H 1 1.141 0.02 . 1 . . . . . 30 THR HG1 . 12020 1 173 . 1 1 33 33 THR HG22 H 1 1.141 0.02 . 1 . . . . . 30 THR HG1 . 12020 1 174 . 1 1 33 33 THR HG23 H 1 1.141 0.02 . 1 . . . . . 30 THR HG1 . 12020 1 175 . 1 1 33 33 THR N N 15 121.088 0.3 . 1 . . . . . 30 THR N . 12020 1 176 . 1 1 34 34 TYR H H 1 9.576 0.02 . 1 . . . . . 31 TYR H . 12020 1 177 . 1 1 34 34 TYR HA H 1 4.764 0.02 . 1 . . . . . 31 TYR HA . 12020 1 178 . 1 1 34 34 TYR HB2 H 1 2.733 0.02 . 1 . . . . . 31 TYR HB2 . 12020 1 179 . 1 1 34 34 TYR HB3 H 1 2.676 0.02 . 1 . . . . . 31 TYR HB3 . 12020 1 180 . 1 1 34 34 TYR N N 15 128.833 0.3 . 1 . . . . . 31 TYR N . 12020 1 181 . 1 1 35 35 PRO HA H 1 4.161 0.02 . 1 . . . . . 32 PRO HA . 12020 1 182 . 1 1 35 35 PRO HB2 H 1 2.359 0.02 . 2 . . . . . 32 PRO HB2 . 12020 1 183 . 1 1 35 35 PRO HB3 H 1 2.359 0.02 . 2 . . . . . 32 PRO HB3 . 12020 1 184 . 1 1 35 35 PRO HD2 H 1 3.323 0.02 . 2 . . . . . 32 PRO HD2 . 12020 1 185 . 1 1 35 35 PRO HD3 H 1 3.323 0.02 . 2 . . . . . 32 PRO HD3 . 12020 1 186 . 1 1 35 35 PRO HG2 H 1 2.218 0.02 . 2 . . . . . 32 PRO HG2 . 12020 1 187 . 1 1 35 35 PRO HG3 H 1 2.218 0.02 . 2 . . . . . 32 PRO HG3 . 12020 1 188 . 1 1 36 36 ASN H H 1 7.037 0.02 . 1 . . . . . 33 ASN H . 12020 1 189 . 1 1 36 36 ASN HA H 1 4.803 0.02 . 1 . . . . . 33 ASN HA . 12020 1 190 . 1 1 36 36 ASN HB2 H 1 3.380 0.02 . 1 . . . . . 33 ASN HB2 . 12020 1 191 . 1 1 36 36 ASN HB3 H 1 3.079 0.02 . 1 . . . . . 33 ASN HB3 . 12020 1 192 . 1 1 36 36 ASN N N 15 116.866 0.3 . 1 . . . . . 33 ASN N . 12020 1 193 . 1 1 37 37 GLU H H 1 9.314 0.02 . 1 . . . . . 34 GLU H . 12020 1 194 . 1 1 37 37 GLU HA H 1 3.838 0.02 . 1 . . . . . 34 GLU HA . 12020 1 195 . 1 1 37 37 GLU HB2 H 1 2.199 0.02 . 1 . . . . . 34 GLU HB2 . 12020 1 196 . 1 1 37 37 GLU HB3 H 1 2.139 0.02 . 1 . . . . . 34 GLU HB3 . 12020 1 197 . 1 1 37 37 GLU HG2 H 1 2.469 0.02 . 2 . . . . . 34 GLU HG2 . 12020 1 198 . 1 1 37 37 GLU HG3 H 1 2.469 0.02 . 2 . . . . . 34 GLU HG3 . 12020 1 199 . 1 1 37 37 GLU N N 15 117.984 0.3 . 1 . . . . . 34 GLU N . 12020 1 200 . 1 1 38 38 CYS H H 1 8.297 0.02 . 1 . . . . . 35 CYS H . 12020 1 201 . 1 1 38 38 CYS HA H 1 4.845 0.02 . 1 . . . . . 35 CYS HA . 12020 1 202 . 1 1 38 38 CYS HB2 H 1 3.446 0.02 . 1 . . . . . 35 CYS HB2 . 12020 1 203 . 1 1 38 38 CYS HB3 H 1 3.081 0.02 . 1 . . . . . 35 CYS HB3 . 12020 1 204 . 1 1 38 38 CYS N N 15 122.451 0.3 . 1 . . . . . 35 CYS N . 12020 1 205 . 1 1 39 39 VAL H H 1 8.462 0.02 . 1 . . . . . 36 VAL H . 12020 1 206 . 1 1 39 39 VAL HA H 1 3.755 0.02 . 1 . . . . . 36 VAL HA . 12020 1 207 . 1 1 39 39 VAL HB H 1 2.020 0.02 . 1 . . . . . 36 VAL HB . 12020 1 208 . 1 1 39 39 VAL HG11 H 1 1.284 0.02 . 1 . . . . . 36 VAL MG1 . 12020 1 209 . 1 1 39 39 VAL HG12 H 1 1.284 0.02 . 1 . . . . . 36 VAL MG1 . 12020 1 210 . 1 1 39 39 VAL HG13 H 1 1.284 0.02 . 1 . . . . . 36 VAL MG1 . 12020 1 211 . 1 1 39 39 VAL HG21 H 1 1.211 0.02 . 1 . . . . . 36 VAL MG2 . 12020 1 212 . 1 1 39 39 VAL HG22 H 1 1.211 0.02 . 1 . . . . . 36 VAL MG2 . 12020 1 213 . 1 1 39 39 VAL HG23 H 1 1.211 0.02 . 1 . . . . . 36 VAL MG2 . 12020 1 214 . 1 1 39 39 VAL N N 15 122.065 0.3 . 1 . . . . . 36 VAL N . 12020 1 215 . 1 1 40 40 LEU H H 1 7.058 0.02 . 1 . . . . . 37 LEU H . 12020 1 216 . 1 1 40 40 LEU HA H 1 3.656 0.02 . 1 . . . . . 37 LEU HA . 12020 1 217 . 1 1 40 40 LEU HB2 H 1 1.747 0.02 . 1 . . . . . 37 LEU HB2 . 12020 1 218 . 1 1 40 40 LEU HB3 H 1 0.706 0.02 . 1 . . . . . 37 LEU HB3 . 12020 1 219 . 1 1 40 40 LEU HG H 1 1.007 0.02 . 1 . . . . . 37 LEU HG . 12020 1 220 . 1 1 41 41 CYS H H 1 8.261 0.02 . 1 . . . . . 38 CYS H . 12020 1 221 . 1 1 41 41 CYS HA H 1 4.188 0.02 . 1 . . . . . 38 CYS HA . 12020 1 222 . 1 1 41 41 CYS HB2 H 1 3.462 0.02 . 1 . . . . . 38 CYS HB2 . 12020 1 223 . 1 1 41 41 CYS HB3 H 1 3.204 0.02 . 1 . . . . . 38 CYS HB3 . 12020 1 224 . 1 1 41 41 CYS N N 15 118.178 0.3 . 1 . . . . . 38 CYS N . 12020 1 225 . 1 1 42 42 PHE H H 1 8.922 0.02 . 1 . . . . . 39 PHE H . 12020 1 226 . 1 1 42 42 PHE HA H 1 4.161 0.02 . 1 . . . . . 39 PHE HA . 12020 1 227 . 1 1 42 42 PHE HB2 H 1 3.319 0.02 . 2 . . . . . 39 PHE HB2 . 12020 1 228 . 1 1 42 42 PHE HB3 H 1 3.319 0.02 . 2 . . . . . 39 PHE HB3 . 12020 1 229 . 1 1 42 42 PHE N N 15 122.109 0.3 . 1 . . . . . 39 PHE N . 12020 1 230 . 1 1 43 43 GLU H H 1 8.888 0.02 . 1 . . . . . 40 GLU H . 12020 1 231 . 1 1 43 43 GLU HA H 1 4.069 0.02 . 1 . . . . . 40 GLU HA . 12020 1 232 . 1 1 43 43 GLU HB2 H 1 2.224 0.02 . 2 . . . . . 40 GLU HB2 . 12020 1 233 . 1 1 43 43 GLU HB3 H 1 2.224 0.02 . 2 . . . . . 40 GLU HB3 . 12020 1 234 . 1 1 43 43 GLU HG2 H 1 2.815 0.02 . 2 . . . . . 40 GLU HG2 . 12020 1 235 . 1 1 43 43 GLU HG3 H 1 2.815 0.02 . 2 . . . . . 40 GLU HG3 . 12020 1 236 . 1 1 43 43 GLU N N 15 120.111 0.3 . 1 . . . . . 40 GLU N . 12020 1 237 . 1 1 44 44 ASN H H 1 8.545 0.02 . 1 . . . . . 41 ASN H . 12020 1 238 . 1 1 44 44 ASN HA H 1 4.643 0.02 . 1 . . . . . 41 ASN HA . 12020 1 239 . 1 1 44 44 ASN HB2 H 1 2.965 0.02 . 2 . . . . . 41 ASN HB2 . 12020 1 240 . 1 1 44 44 ASN HB3 H 1 2.965 0.02 . 2 . . . . . 41 ASN HB3 . 12020 1 241 . 1 1 44 44 ASN N N 15 118.489 0.3 . 1 . . . . . 41 ASN N . 12020 1 242 . 1 1 45 45 ARG H H 1 7.699 0.02 . 1 . . . . . 42 ARG H . 12020 1 243 . 1 1 45 45 ARG HA H 1 4.131 0.02 . 1 . . . . . 42 ARG HA . 12020 1 244 . 1 1 45 45 ARG HB2 H 1 1.901 0.02 . 1 . . . . . 42 ARG HB2 . 12020 1 245 . 1 1 45 45 ARG HB3 H 1 1.800 0.02 . 1 . . . . . 42 ARG HB3 . 12020 1 246 . 1 1 45 45 ARG HD2 H 1 3.140 0.02 . 2 . . . . . 42 ARG HD2 . 12020 1 247 . 1 1 45 45 ARG HD3 H 1 3.140 0.02 . 2 . . . . . 42 ARG HD3 . 12020 1 248 . 1 1 45 45 ARG HG2 H 1 1.614 0.02 . 2 . . . . . 42 ARG HG2 . 12020 1 249 . 1 1 45 45 ARG HG3 H 1 1.614 0.02 . 2 . . . . . 42 ARG HG3 . 12020 1 250 . 1 1 45 45 ARG N N 15 119.181 0.3 . 1 . . . . . 42 ARG N . 12020 1 251 . 1 1 47 47 ARG H H 1 8.008 0.02 . 1 . . . . . 44 ARG H . 12020 1 252 . 1 1 47 47 ARG HA H 1 4.419 0.02 . 1 . . . . . 44 ARG HA . 12020 1 253 . 1 1 47 47 ARG HB2 H 1 1.827 0.02 . 1 . . . . . 44 ARG HB2 . 12020 1 254 . 1 1 47 47 ARG HB3 H 1 1.700 0.02 . 1 . . . . . 44 ARG HB3 . 12020 1 255 . 1 1 47 47 ARG HG2 H 1 1.686 0.02 . 2 . . . . . 44 ARG HG2 . 12020 1 256 . 1 1 47 47 ARG HG3 H 1 1.686 0.02 . 2 . . . . . 44 ARG HG3 . 12020 1 257 . 1 1 48 48 GLN H H 1 8.018 0.02 . 1 . . . . . 45 GLN H . 12020 1 258 . 1 1 48 48 GLN HA H 1 4.099 0.02 . 1 . . . . . 45 GLN HA . 12020 1 259 . 1 1 48 48 GLN HB2 H 1 2.196 0.02 . 2 . . . . . 45 GLN HB2 . 12020 1 260 . 1 1 48 48 GLN HB3 H 1 2.196 0.02 . 2 . . . . . 45 GLN HB3 . 12020 1 261 . 1 1 48 48 GLN HG2 H 1 2.320 0.02 . 2 . . . . . 45 GLN HG2 . 12020 1 262 . 1 1 48 48 GLN HG3 H 1 2.320 0.02 . 2 . . . . . 45 GLN HG3 . 12020 1 263 . 1 1 48 48 GLN N N 15 117.097 0.3 . 1 . . . . . 45 GLN N . 12020 1 264 . 1 1 49 49 THR H H 1 8.165 0.02 . 1 . . . . . 46 THR H . 12020 1 265 . 1 1 49 49 THR HA H 1 4.577 0.02 . 1 . . . . . 46 THR HA . 12020 1 266 . 1 1 49 49 THR HB H 1 4.251 0.02 . 1 . . . . . 46 THR HB . 12020 1 267 . 1 1 49 49 THR HG21 H 1 1.137 0.02 . 1 . . . . . 46 THR HG1 . 12020 1 268 . 1 1 49 49 THR HG22 H 1 1.137 0.02 . 1 . . . . . 46 THR HG1 . 12020 1 269 . 1 1 49 49 THR HG23 H 1 1.137 0.02 . 1 . . . . . 46 THR HG1 . 12020 1 270 . 1 1 49 49 THR N N 15 115.634 0.3 . 1 . . . . . 46 THR N . 12020 1 271 . 1 1 50 50 SER H H 1 8.651 0.02 . 1 . . . . . 47 SER H . 12020 1 272 . 1 1 50 50 SER HA H 1 4.407 0.02 . 1 . . . . . 47 SER HA . 12020 1 273 . 1 1 50 50 SER HB2 H 1 3.754 0.02 . 1 . . . . . 47 SER HB2 . 12020 1 274 . 1 1 50 50 SER HB3 H 1 3.639 0.02 . 1 . . . . . 47 SER HB3 . 12020 1 275 . 1 1 50 50 SER N N 15 118.058 0.3 . 1 . . . . . 47 SER N . 12020 1 276 . 1 1 51 51 ILE H H 1 7.999 0.02 . 1 . . . . . 48 ILE H . 12020 1 277 . 1 1 51 51 ILE HA H 1 3.753 0.02 . 1 . . . . . 48 ILE HA . 12020 1 278 . 1 1 51 51 ILE HB H 1 1.981 0.02 . 1 . . . . . 48 ILE HB . 12020 1 279 . 1 1 51 51 ILE HD11 H 1 0.844 0.02 . 1 . . . . . 48 ILE HD1 . 12020 1 280 . 1 1 51 51 ILE HD12 H 1 0.844 0.02 . 1 . . . . . 48 ILE HD1 . 12020 1 281 . 1 1 51 51 ILE HD13 H 1 0.844 0.02 . 1 . . . . . 48 ILE HD1 . 12020 1 282 . 1 1 51 51 ILE HG12 H 1 1.822 0.02 . 1 . . . . . 48 ILE HG12 . 12020 1 283 . 1 1 51 51 ILE HG13 H 1 1.353 0.02 . 1 . . . . . 48 ILE HG13 . 12020 1 284 . 1 1 51 51 ILE HG21 H 1 1.126 0.02 . 1 . . . . . 48 ILE HG2 . 12020 1 285 . 1 1 51 51 ILE HG22 H 1 1.126 0.02 . 1 . . . . . 48 ILE HG2 . 12020 1 286 . 1 1 51 51 ILE HG23 H 1 1.126 0.02 . 1 . . . . . 48 ILE HG2 . 12020 1 287 . 1 1 51 51 ILE N N 15 122.925 0.3 . 1 . . . . . 48 ILE N . 12020 1 288 . 1 1 52 52 LEU H H 1 7.561 0.02 . 1 . . . . . 49 LEU H . 12020 1 289 . 1 1 52 52 LEU HA H 1 4.603 0.02 . 1 . . . . . 49 LEU HA . 12020 1 290 . 1 1 52 52 LEU HB2 H 1 1.668 0.02 . 2 . . . . . 49 LEU HB2 . 12020 1 291 . 1 1 52 52 LEU HB3 H 1 1.668 0.02 . 2 . . . . . 49 LEU HB3 . 12020 1 292 . 1 1 52 52 LEU HG H 1 1.647 0.02 . 1 . . . . . 49 LEU HG . 12020 1 293 . 1 1 52 52 LEU N N 15 127.685 0.3 . 1 . . . . . 49 LEU N . 12020 1 294 . 1 1 53 53 ILE H H 1 9.021 0.02 . 1 . . . . . 50 ILE H . 12020 1 295 . 1 1 53 53 ILE HA H 1 3.961 0.02 . 1 . . . . . 50 ILE HA . 12020 1 296 . 1 1 53 53 ILE HB H 1 1.712 0.02 . 1 . . . . . 50 ILE HB . 12020 1 297 . 1 1 53 53 ILE HD11 H 1 0.767 0.02 . 1 . . . . . 50 ILE HD1 . 12020 1 298 . 1 1 53 53 ILE HD12 H 1 0.767 0.02 . 1 . . . . . 50 ILE HD1 . 12020 1 299 . 1 1 53 53 ILE HD13 H 1 0.767 0.02 . 1 . . . . . 50 ILE HD1 . 12020 1 300 . 1 1 53 53 ILE HG12 H 1 0.547 0.02 . 2 . . . . . 50 ILE HG12 . 12020 1 301 . 1 1 53 53 ILE HG13 H 1 0.547 0.02 . 2 . . . . . 50 ILE HG13 . 12020 1 302 . 1 1 53 53 ILE HG21 H 1 0.671 0.02 . 1 . . . . . 50 ILE HG2 . 12020 1 303 . 1 1 53 53 ILE HG22 H 1 0.671 0.02 . 1 . . . . . 50 ILE HG2 . 12020 1 304 . 1 1 53 53 ILE HG23 H 1 0.671 0.02 . 1 . . . . . 50 ILE HG2 . 12020 1 305 . 1 1 53 53 ILE N N 15 118.705 0.3 . 1 . . . . . 50 ILE N . 12020 1 306 . 1 1 54 54 GLN H H 1 9.683 0.02 . 1 . . . . . 51 GLN H . 12020 1 307 . 1 1 54 54 GLN HA H 1 4.262 0.02 . 1 . . . . . 51 GLN HA . 12020 1 308 . 1 1 54 54 GLN HB2 H 1 1.815 0.02 . 2 . . . . . 51 GLN HB2 . 12020 1 309 . 1 1 54 54 GLN HB3 H 1 1.815 0.02 . 2 . . . . . 51 GLN HB3 . 12020 1 310 . 1 1 54 54 GLN HG2 H 1 2.260 0.02 . 2 . . . . . 51 GLN HG2 . 12020 1 311 . 1 1 54 54 GLN HG3 H 1 2.260 0.02 . 2 . . . . . 51 GLN HG3 . 12020 1 312 . 1 1 54 54 GLN N N 15 130.622 0.3 . 1 . . . . . 51 GLN N . 12020 1 313 . 1 1 55 55 LYS H H 1 7.605 0.02 . 1 . . . . . 52 LYS H . 12020 1 314 . 1 1 55 55 LYS HA H 1 4.598 0.02 . 1 . . . . . 52 LYS HA . 12020 1 315 . 1 1 55 55 LYS HB2 H 1 1.824 0.02 . 2 . . . . . 52 LYS HB2 . 12020 1 316 . 1 1 55 55 LYS HB3 H 1 1.824 0.02 . 2 . . . . . 52 LYS HB3 . 12020 1 317 . 1 1 55 55 LYS HD2 H 1 1.632 0.02 . 2 . . . . . 52 LYS HD2 . 12020 1 318 . 1 1 55 55 LYS HD3 H 1 1.632 0.02 . 2 . . . . . 52 LYS HD3 . 12020 1 319 . 1 1 55 55 LYS HG2 H 1 1.238 0.02 . 2 . . . . . 52 LYS HG2 . 12020 1 320 . 1 1 55 55 LYS HG3 H 1 1.238 0.02 . 2 . . . . . 52 LYS HG3 . 12020 1 321 . 1 1 55 55 LYS N N 15 112.020 0.3 . 1 . . . . . 52 LYS N . 12020 1 322 . 1 1 56 56 SER H H 1 8.699 0.02 . 1 . . . . . 53 SER H . 12020 1 323 . 1 1 56 56 SER HA H 1 4.447 0.02 . 1 . . . . . 53 SER HA . 12020 1 324 . 1 1 56 56 SER HB2 H 1 3.976 0.02 . 1 . . . . . 53 SER HB2 . 12020 1 325 . 1 1 56 56 SER HB3 H 1 3.881 0.02 . 1 . . . . . 53 SER HB3 . 12020 1 326 . 1 1 56 56 SER N N 15 116.891 0.3 . 1 . . . . . 53 SER N . 12020 1 327 . 1 1 57 57 GLY H H 1 7.924 0.02 . 1 . . . . . 54 GLY H . 12020 1 328 . 1 1 57 57 GLY HA2 H 1 4.309 0.02 . 1 . . . . . 54 GLY HA2 . 12020 1 329 . 1 1 57 57 GLY HA3 H 1 3.590 0.02 . 1 . . . . . 54 GLY HA3 . 12020 1 330 . 1 1 57 57 GLY N N 15 112.424 0.3 . 1 . . . . . 54 GLY N . 12020 1 331 . 1 1 58 58 PRO HA H 1 4.371 0.02 . 1 . . . . . 55 PRO HA . 12020 1 332 . 1 1 58 58 PRO HB2 H 1 2.209 0.02 . 1 . . . . . 55 PRO HB2 . 12020 1 333 . 1 1 58 58 PRO HB3 H 1 1.986 0.02 . 1 . . . . . 55 PRO HB3 . 12020 1 334 . 1 1 58 58 PRO HD2 H 1 3.542 0.02 . 1 . . . . . 55 PRO HD2 . 12020 1 335 . 1 1 58 58 PRO HD3 H 1 3.436 0.02 . 1 . . . . . 55 PRO HD3 . 12020 1 336 . 1 1 58 58 PRO HG2 H 1 2.062 0.02 . 2 . . . . . 55 PRO HG2 . 12020 1 337 . 1 1 58 58 PRO HG3 H 1 2.062 0.02 . 2 . . . . . 55 PRO HG3 . 12020 1 stop_ save_