data_52448 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52448 _Entry.Title ; Streptococcal Protein G antibody-binding domain C2 - variant 3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-08 _Entry.Accession_date 2024-05-08 _Entry.Last_release_date 2024-05-08 _Entry.Original_release_date 2024-05-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 1 _Entry.Generated_software_label $software_1 _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 'Ameeq Ul' Mushtaq . . . . 52448 2 'Tamas Milan' Nagy . . . 0000-0003-4766-1992 52448 3 Magnus Wolf-Watz . . . . 52448 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52448 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 52448 '15N chemical shifts' 60 52448 '1H chemical shifts' 124 52448 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-10-24 2024-05-08 update BMRB 'update entry citation' 52448 1 . . 2024-09-26 2024-05-08 original author 'original release' 52448 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52448 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39305954 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cooperative Folding as a Molecular Switch in an Evolved Antibody Binder ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 300 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 107795 _Citation.Page_last 107795 _Citation.Year 2024 _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 Malin Jonsson . . . . 52448 1 2 'Ameeq Ul' Mushtaq . . . . 52448 1 3 'Tamas Milan' Nagy . . . . 52448 1 4 Emma 'von Witting' . . . . 52448 1 5 John Lofblom . . . . 52448 1 6 Kwangho Nam . . . . 52448 1 7 Magnus Wolf-Watz . . . . 52448 1 8 Sophia Hober . . . . 52448 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52448 _Assembly.ID 1 _Assembly.Name 'C2 variant3 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'C2 variant3' 1 $entity_1 . . yes native no no . . . 52448 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52448 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; HTTYKLVINGKTLKGETTTE PPDTNRDGRVDYKDAEKVFK QYANDNGVDGEWTYDDATKT FTVTE ; _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 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . HIS . 52448 1 2 . THR . 52448 1 3 . THR . 52448 1 4 . TYR . 52448 1 5 . LYS . 52448 1 6 . LEU . 52448 1 7 . VAL . 52448 1 8 . ILE . 52448 1 9 . ASN . 52448 1 10 . GLY . 52448 1 11 . LYS . 52448 1 12 . THR . 52448 1 13 . LEU . 52448 1 14 . LYS . 52448 1 15 . GLY . 52448 1 16 . GLU . 52448 1 17 . THR . 52448 1 18 . THR . 52448 1 19 . THR . 52448 1 20 . GLU . 52448 1 21 . PRO . 52448 1 22 . PRO . 52448 1 23 . ASP . 52448 1 24 . THR . 52448 1 25 . ASN . 52448 1 26 . ARG . 52448 1 27 . ASP . 52448 1 28 . GLY . 52448 1 29 . ARG . 52448 1 30 . VAL . 52448 1 31 . ASP . 52448 1 32 . TYR . 52448 1 33 . LYS . 52448 1 34 . ASP . 52448 1 35 . ALA . 52448 1 36 . GLU . 52448 1 37 . LYS . 52448 1 38 . VAL . 52448 1 39 . PHE . 52448 1 40 . LYS . 52448 1 41 . GLN . 52448 1 42 . TYR . 52448 1 43 . ALA . 52448 1 44 . ASN . 52448 1 45 . ASP . 52448 1 46 . ASN . 52448 1 47 . GLY . 52448 1 48 . VAL . 52448 1 49 . ASP . 52448 1 50 . GLY . 52448 1 51 . GLU . 52448 1 52 . TRP . 52448 1 53 . THR . 52448 1 54 . TYR . 52448 1 55 . ASP . 52448 1 56 . ASP . 52448 1 57 . ALA . 52448 1 58 . THR . 52448 1 59 . LYS . 52448 1 60 . THR . 52448 1 61 . PHE . 52448 1 62 . THR . 52448 1 63 . VAL . 52448 1 64 . THR . 52448 1 65 . GLU . 52448 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 . HIS 1 1 52448 1 . THR 2 2 52448 1 . THR 3 3 52448 1 . TYR 4 4 52448 1 . LYS 5 5 52448 1 . LEU 6 6 52448 1 . VAL 7 7 52448 1 . ILE 8 8 52448 1 . ASN 9 9 52448 1 . GLY 10 10 52448 1 . LYS 11 11 52448 1 . THR 12 12 52448 1 . LEU 13 13 52448 1 . LYS 14 14 52448 1 . GLY 15 15 52448 1 . GLU 16 16 52448 1 . THR 17 17 52448 1 . THR 18 18 52448 1 . THR 19 19 52448 1 . GLU 20 20 52448 1 . PRO 21 21 52448 1 . PRO 22 22 52448 1 . ASP 23 23 52448 1 . THR 24 24 52448 1 . ASN 25 25 52448 1 . ARG 26 26 52448 1 . ASP 27 27 52448 1 . GLY 28 28 52448 1 . ARG 29 29 52448 1 . VAL 30 30 52448 1 . ASP 31 31 52448 1 . TYR 32 32 52448 1 . LYS 33 33 52448 1 . ASP 34 34 52448 1 . ALA 35 35 52448 1 . GLU 36 36 52448 1 . LYS 37 37 52448 1 . VAL 38 38 52448 1 . PHE 39 39 52448 1 . LYS 40 40 52448 1 . GLN 41 41 52448 1 . TYR 42 42 52448 1 . ALA 43 43 52448 1 . ASN 44 44 52448 1 . ASP 45 45 52448 1 . ASN 46 46 52448 1 . GLY 47 47 52448 1 . VAL 48 48 52448 1 . ASP 49 49 52448 1 . GLY 50 50 52448 1 . GLU 51 51 52448 1 . TRP 52 52 52448 1 . THR 53 53 52448 1 . TYR 54 54 52448 1 . ASP 55 55 52448 1 . ASP 56 56 52448 1 . ALA 57 57 52448 1 . THR 58 58 52448 1 . LYS 59 59 52448 1 . THR 60 60 52448 1 . PHE 61 61 52448 1 . THR 62 62 52448 1 . VAL 63 63 52448 1 . THR 64 64 52448 1 . GLU 65 65 52448 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52448 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52448 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52448 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pBad2.2 . . . 52448 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52448 _Sample.ID 1 _Sample.Name 'C2 variant3' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'C2 variant3' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.55 0.4 0.7 mM . . . . 52448 1 2 MES 'natural abundance' . . . . . . 30 . . mM . . . . 52448 1 3 'calcium chloride' 'natural abundance' . . . . . . 3 . . mM . . . . 52448 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 52448 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'C2 variant3' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 52448 1 temperature 293 . K 52448 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52448 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52448 1 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 52448 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 850-MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52448 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52448 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52448 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52448 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52448 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52448 1 6 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52448 1 7 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52448 1 8 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52448 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52448 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'C2 variant3' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 na na . . . . na 0 na indirect 1 . . . . . 52448 1 H 1 DSS protons . . . . ppm 0 internal direct 1 . . . . . 52448 1 N 15 na na . . . . na 0 na indirect 1 . . . . . 52448 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52448 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'C2 variant3' _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 $chem_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 2 '2D 1H-15N HSQC' . . . 52448 1 3 '3D HNCA' . . . 52448 1 4 '3D HN(CO)CA' . . . 52448 1 5 '3D HNCACB' . . . 52448 1 6 '3D HN(CO)CACB' . . . 52448 1 7 '3D HNCO' . . . 52448 1 8 '3D HN(CA)CO' . . . 52448 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 $software_1 . . 52448 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 THR C C 13 173.02 0.1 . . . . . . . 2 THR C . 52448 1 2 . 1 . 1 2 2 THR CB C 13 69.61 0.1 . . . . . . . 2 THR CB . 52448 1 3 . 1 . 1 3 3 THR H H 1 7.89 0.001 . . . . . . . 3 THR HN . 52448 1 4 . 1 . 1 3 3 THR HA H 1 4.56 0.001 . . . . . . . 3 THR HA . 52448 1 5 . 1 . 1 3 3 THR C C 13 173.65 0.1 . . . . . . . 3 THR C . 52448 1 6 . 1 . 1 3 3 THR CA C 13 62.45 0.1 . . . . . . . 3 THR CA . 52448 1 7 . 1 . 1 3 3 THR CB C 13 69.92 0.1 . . . . . . . 3 THR CB . 52448 1 8 . 1 . 1 3 3 THR N N 15 120.08 0.1 . . . . . . . 3 THR N . 52448 1 9 . 1 . 1 4 4 TYR H H 1 8.84 0.001 . . . . . . . 4 TYR HN . 52448 1 10 . 1 . 1 4 4 TYR HA H 1 5.21 0.001 . . . . . . . 4 TYR HA . 52448 1 11 . 1 . 1 4 4 TYR C C 13 174.22 0.1 . . . . . . . 4 TYR C . 52448 1 12 . 1 . 1 4 4 TYR CA C 13 57.28 0.1 . . . . . . . 4 TYR CA . 52448 1 13 . 1 . 1 4 4 TYR CB C 13 42.64 0.1 . . . . . . . 4 TYR CB . 52448 1 14 . 1 . 1 4 4 TYR N N 15 124.02 0.1 . . . . . . . 4 TYR N . 52448 1 15 . 1 . 1 5 5 LYS H H 1 9.04 0.001 . . . . . . . 5 LYS HN . 52448 1 16 . 1 . 1 5 5 LYS HA H 1 5.12 0.001 . . . . . . . 5 LYS HA . 52448 1 17 . 1 . 1 5 5 LYS C C 13 172.75 0.1 . . . . . . . 5 LYS C . 52448 1 18 . 1 . 1 5 5 LYS CA C 13 55.13 0.1 . . . . . . . 5 LYS CA . 52448 1 19 . 1 . 1 5 5 LYS CB C 13 35.93 0.1 . . . . . . . 5 LYS CB . 52448 1 20 . 1 . 1 5 5 LYS N N 15 122.80 0.1 . . . . . . . 5 LYS N . 52448 1 21 . 1 . 1 6 6 LEU H H 1 8.62 0.001 . . . . . . . 6 LEU HN . 52448 1 22 . 1 . 1 6 6 LEU HA H 1 4.80 0.001 . . . . . . . 6 LEU HA . 52448 1 23 . 1 . 1 6 6 LEU C C 13 174.32 0.1 . . . . . . . 6 LEU C . 52448 1 24 . 1 . 1 6 6 LEU CA C 13 52.68 0.1 . . . . . . . 6 LEU CA . 52448 1 25 . 1 . 1 6 6 LEU CB C 13 42.35 0.1 . . . . . . . 6 LEU CB . 52448 1 26 . 1 . 1 6 6 LEU N N 15 127.20 0.1 . . . . . . . 6 LEU N . 52448 1 27 . 1 . 1 7 7 VAL H H 1 9.07 0.001 . . . . . . . 7 VAL HN . 52448 1 28 . 1 . 1 7 7 VAL HA H 1 4.07 0.001 . . . . . . . 7 VAL HA . 52448 1 29 . 1 . 1 7 7 VAL C C 13 174.27 0.1 . . . . . . . 7 VAL C . 52448 1 30 . 1 . 1 7 7 VAL CA C 13 62.11 0.1 . . . . . . . 7 VAL CA . 52448 1 31 . 1 . 1 7 7 VAL CB C 13 32.68 0.1 . . . . . . . 7 VAL CB . 52448 1 32 . 1 . 1 7 7 VAL N N 15 127.35 0.1 . . . . . . . 7 VAL N . 52448 1 33 . 1 . 1 8 8 ILE H H 1 8.67 0.001 . . . . . . . 8 ILE HN . 52448 1 34 . 1 . 1 8 8 ILE HA H 1 3.96 0.001 . . . . . . . 8 ILE HA . 52448 1 35 . 1 . 1 8 8 ILE C C 13 174.90 0.1 . . . . . . . 8 ILE C . 52448 1 36 . 1 . 1 8 8 ILE CA C 13 60.54 0.1 . . . . . . . 8 ILE CA . 52448 1 37 . 1 . 1 8 8 ILE CB C 13 39.09 0.1 . . . . . . . 8 ILE CB . 52448 1 38 . 1 . 1 8 8 ILE N N 15 125.52 0.1 . . . . . . . 8 ILE N . 52448 1 39 . 1 . 1 9 9 ASN H H 1 8.88 0.001 . . . . . . . 9 ASN HN . 52448 1 40 . 1 . 1 9 9 ASN HA H 1 5.13 0.001 . . . . . . . 9 ASN HA . 52448 1 41 . 1 . 1 9 9 ASN C C 13 175.35 0.1 . . . . . . . 9 ASN C . 52448 1 42 . 1 . 1 9 9 ASN CA C 13 50.71 0.1 . . . . . . . 9 ASN CA . 52448 1 43 . 1 . 1 9 9 ASN CB C 13 37.68 0.1 . . . . . . . 9 ASN CB . 52448 1 44 . 1 . 1 9 9 ASN N N 15 129.11 0.1 . . . . . . . 9 ASN N . 52448 1 45 . 1 . 1 10 10 GLY H H 1 7.79 0.001 . . . . . . . 10 GLY HN . 52448 1 46 . 1 . 1 10 10 GLY HA2 H 1 4.31 0.001 . . . . . . . 10 GLY HA2 . 52448 1 47 . 1 . 1 10 10 GLY HA3 H 1 3.92 0.001 . . . . . . . 10 GLY HA3 . 52448 1 48 . 1 . 1 10 10 GLY C C 13 173.54 0.1 . . . . . . . 10 GLY C . 52448 1 49 . 1 . 1 10 10 GLY CA C 13 44.23 0.1 . . . . . . . 10 GLY CA . 52448 1 50 . 1 . 1 10 10 GLY N N 15 110.45 0.1 . . . . . . . 10 GLY N . 52448 1 51 . 1 . 1 11 11 LYS H H 1 9.35 0.001 . . . . . . . 11 LYS HN . 52448 1 52 . 1 . 1 11 11 LYS HA H 1 3.94 0.001 . . . . . . . 11 LYS HA . 52448 1 53 . 1 . 1 11 11 LYS C C 13 178.84 0.1 . . . . . . . 11 LYS C . 52448 1 54 . 1 . 1 11 11 LYS CA C 13 58.80 0.1 . . . . . . . 11 LYS CA . 52448 1 55 . 1 . 1 11 11 LYS CB C 13 32.45 0.1 . . . . . . . 11 LYS CB . 52448 1 56 . 1 . 1 11 11 LYS N N 15 120.65 0.1 . . . . . . . 11 LYS N . 52448 1 57 . 1 . 1 12 12 THR H H 1 8.65 0.001 . . . . . . . 12 THR HN . 52448 1 58 . 1 . 1 12 12 THR HA H 1 4.22 0.001 . . . . . . . 12 THR HA . 52448 1 59 . 1 . 1 12 12 THR C C 13 173.64 0.1 . . . . . . . 12 THR C . 52448 1 60 . 1 . 1 12 12 THR CA C 13 62.08 0.1 . . . . . . . 12 THR CA . 52448 1 61 . 1 . 1 12 12 THR CB C 13 69.63 0.1 . . . . . . . 12 THR CB . 52448 1 62 . 1 . 1 12 12 THR N N 15 109.03 0.1 . . . . . . . 12 THR N . 52448 1 63 . 1 . 1 13 13 LEU H H 1 7.48 0.001 . . . . . . . 13 LEU HN . 52448 1 64 . 1 . 1 13 13 LEU HA H 1 4.29 0.001 . . . . . . . 13 LEU HA . 52448 1 65 . 1 . 1 13 13 LEU C C 13 173.38 0.1 . . . . . . . 13 LEU C . 52448 1 66 . 1 . 1 13 13 LEU CA C 13 54.97 0.1 . . . . . . . 13 LEU CA . 52448 1 67 . 1 . 1 13 13 LEU CB C 13 43.13 0.1 . . . . . . . 13 LEU CB . 52448 1 68 . 1 . 1 13 13 LEU N N 15 125.84 0.1 . . . . . . . 13 LEU N . 52448 1 69 . 1 . 1 14 14 LYS H H 1 8.01 0.001 . . . . . . . 14 LYS HN . 52448 1 70 . 1 . 1 14 14 LYS HA H 1 4.98 0.001 . . . . . . . 14 LYS HA . 52448 1 71 . 1 . 1 14 14 LYS C C 13 176.28 0.1 . . . . . . . 14 LYS C . 52448 1 72 . 1 . 1 14 14 LYS CA C 13 53.85 0.1 . . . . . . . 14 LYS CA . 52448 1 73 . 1 . 1 14 14 LYS CB C 13 34.75 0.1 . . . . . . . 14 LYS CB . 52448 1 74 . 1 . 1 14 14 LYS N N 15 123.56 0.1 . . . . . . . 14 LYS N . 52448 1 75 . 1 . 1 15 15 GLY H H 1 8.19 0.001 . . . . . . . 15 GLY HN . 52448 1 76 . 1 . 1 15 15 GLY HA2 H 1 4.05 0.001 . . . . . . . 15 GLY HA2 . 52448 1 77 . 1 . 1 15 15 GLY HA3 H 1 4.05 0.001 . . . . . . . 15 GLY HA3 . 52448 1 78 . 1 . 1 15 15 GLY C C 13 171.03 0.1 . . . . . . . 15 GLY C . 52448 1 79 . 1 . 1 15 15 GLY CA C 13 44.90 0.1 . . . . . . . 15 GLY CA . 52448 1 80 . 1 . 1 15 15 GLY N N 15 109.42 0.1 . . . . . . . 15 GLY N . 52448 1 81 . 1 . 1 16 16 GLU H H 1 8.28 0.001 . . . . . . . 16 GLU HN . 52448 1 82 . 1 . 1 16 16 GLU HA H 1 5.48 0.001 . . . . . . . 16 GLU HA . 52448 1 83 . 1 . 1 16 16 GLU C C 13 175.21 0.1 . . . . . . . 16 GLU C . 52448 1 84 . 1 . 1 16 16 GLU CA C 13 54.53 0.1 . . . . . . . 16 GLU CA . 52448 1 85 . 1 . 1 16 16 GLU CB C 13 33.80 0.1 . . . . . . . 16 GLU CB . 52448 1 86 . 1 . 1 16 16 GLU N N 15 118.10 0.1 . . . . . . . 16 GLU N . 52448 1 87 . 1 . 1 17 17 THR H H 1 8.69 0.001 . . . . . . . 17 THR HN . 52448 1 88 . 1 . 1 17 17 THR HA H 1 4.59 0.001 . . . . . . . 17 THR HA . 52448 1 89 . 1 . 1 17 17 THR C C 13 171.89 0.1 . . . . . . . 17 THR C . 52448 1 90 . 1 . 1 17 17 THR CA C 13 60.59 0.1 . . . . . . . 17 THR CA . 52448 1 91 . 1 . 1 17 17 THR CB C 13 69.54 0.1 . . . . . . . 17 THR CB . 52448 1 92 . 1 . 1 17 17 THR N N 15 116.06 0.1 . . . . . . . 17 THR N . 52448 1 93 . 1 . 1 18 18 THR H H 1 7.91 0.001 . . . . . . . 18 THR HN . 52448 1 94 . 1 . 1 18 18 THR HA H 1 5.69 0.001 . . . . . . . 18 THR HA . 52448 1 95 . 1 . 1 18 18 THR C C 13 174.03 0.1 . . . . . . . 18 THR C . 52448 1 96 . 1 . 1 18 18 THR CA C 13 59.60 0.1 . . . . . . . 18 THR CA . 52448 1 97 . 1 . 1 18 18 THR CB C 13 72.72 0.1 . . . . . . . 18 THR CB . 52448 1 98 . 1 . 1 18 18 THR N N 15 112.25 0.1 . . . . . . . 18 THR N . 52448 1 99 . 1 . 1 19 19 THR H H 1 8.93 0.001 . . . . . . . 19 THR HN . 52448 1 100 . 1 . 1 19 19 THR HA H 1 4.48 0.001 . . . . . . . 19 THR HA . 52448 1 101 . 1 . 1 19 19 THR C C 13 171.34 0.1 . . . . . . . 19 THR C . 52448 1 102 . 1 . 1 19 19 THR CA C 13 62.78 0.1 . . . . . . . 19 THR CA . 52448 1 103 . 1 . 1 19 19 THR CB C 13 69.85 0.1 . . . . . . . 19 THR CB . 52448 1 104 . 1 . 1 19 19 THR N N 15 114.39 0.1 . . . . . . . 19 THR N . 52448 1 105 . 1 . 1 20 20 GLU H H 1 7.74 0.001 . . . . . . . 20 GLU HN . 52448 1 106 . 1 . 1 20 20 GLU HA H 1 5.22 0.001 . . . . . . . 20 GLU HA . 52448 1 107 . 1 . 1 20 20 GLU CA C 13 52.85 0.1 . . . . . . . 20 GLU CA . 52448 1 108 . 1 . 1 20 20 GLU N N 15 127.96 0.1 . . . . . . . 20 GLU N . 52448 1 109 . 1 . 1 22 22 PRO C C 13 174.71 0.1 . . . . . . . 22 PRO C . 52448 1 110 . 1 . 1 22 22 PRO CA C 13 61.42 0.1 . . . . . . . 22 PRO CA . 52448 1 111 . 1 . 1 22 22 PRO CB C 13 31.80 0.1 . . . . . . . 22 PRO CB . 52448 1 112 . 1 . 1 23 23 ASP H H 1 8.24 0.001 . . . . . . . 23 ASP HN . 52448 1 113 . 1 . 1 23 23 ASP HA H 1 4.47 0.001 . . . . . . . 23 ASP HA . 52448 1 114 . 1 . 1 23 23 ASP C C 13 177.96 0.1 . . . . . . . 23 ASP C . 52448 1 115 . 1 . 1 23 23 ASP CA C 13 52.73 0.1 . . . . . . . 23 ASP CA . 52448 1 116 . 1 . 1 23 23 ASP CB C 13 38.25 0.1 . . . . . . . 23 ASP CB . 52448 1 117 . 1 . 1 23 23 ASP N N 15 114.70 0.1 . . . . . . . 23 ASP N . 52448 1 118 . 1 . 1 24 24 THR H H 1 8.23 0.001 . . . . . . . 24 THR HN . 52448 1 119 . 1 . 1 24 24 THR HA H 1 3.86 0.001 . . . . . . . 24 THR HA . 52448 1 120 . 1 . 1 24 24 THR C C 13 175.52 0.1 . . . . . . . 24 THR C . 52448 1 121 . 1 . 1 24 24 THR CA C 13 64.14 0.1 . . . . . . . 24 THR CA . 52448 1 122 . 1 . 1 24 24 THR CB C 13 69.59 0.1 . . . . . . . 24 THR CB . 52448 1 123 . 1 . 1 24 24 THR N N 15 120.34 0.1 . . . . . . . 24 THR N . 52448 1 124 . 1 . 1 25 25 ASN H H 1 7.75 0.001 . . . . . . . 25 ASN HN . 52448 1 125 . 1 . 1 25 25 ASN HA H 1 4.55 0.001 . . . . . . . 25 ASN HA . 52448 1 126 . 1 . 1 25 25 ASN C C 13 174.35 0.1 . . . . . . . 25 ASN C . 52448 1 127 . 1 . 1 25 25 ASN CA C 13 51.22 0.1 . . . . . . . 25 ASN CA . 52448 1 128 . 1 . 1 25 25 ASN CB C 13 36.77 0.1 . . . . . . . 25 ASN CB . 52448 1 129 . 1 . 1 25 25 ASN N N 15 116.66 0.1 . . . . . . . 25 ASN N . 52448 1 130 . 1 . 1 26 26 ARG H H 1 7.50 0.001 . . . . . . . 26 ARG HN . 52448 1 131 . 1 . 1 26 26 ARG HA H 1 3.68 0.001 . . . . . . . 26 ARG HA . 52448 1 132 . 1 . 1 26 26 ARG C C 13 175.24 0.1 . . . . . . . 26 ARG C . 52448 1 133 . 1 . 1 26 26 ARG CA C 13 57.35 0.1 . . . . . . . 26 ARG CA . 52448 1 134 . 1 . 1 26 26 ARG CB C 13 27.07 0.1 . . . . . . . 26 ARG CB . 52448 1 135 . 1 . 1 26 26 ARG N N 15 114.59 0.1 . . . . . . . 26 ARG N . 52448 1 136 . 1 . 1 27 27 ASP H H 1 8.09 0.001 . . . . . . . 27 ASP HN . 52448 1 137 . 1 . 1 27 27 ASP HA H 1 4.50 0.001 . . . . . . . 27 ASP HA . 52448 1 138 . 1 . 1 27 27 ASP C C 13 177.91 0.1 . . . . . . . 27 ASP C . 52448 1 139 . 1 . 1 27 27 ASP CA C 13 52.76 0.1 . . . . . . . 27 ASP CA . 52448 1 140 . 1 . 1 27 27 ASP CB C 13 40.33 0.1 . . . . . . . 27 ASP CB . 52448 1 141 . 1 . 1 27 27 ASP N N 15 117.49 0.1 . . . . . . . 27 ASP N . 52448 1 142 . 1 . 1 28 28 GLY H H 1 9.57 0.001 . . . . . . . 28 GLY HN . 52448 1 143 . 1 . 1 28 28 GLY HA2 H 1 4.04 0.001 . . . . . . . 28 GLY HA2 . 52448 1 144 . 1 . 1 28 28 GLY HA3 H 1 4.04 0.001 . . . . . . . 28 GLY HA3 . 52448 1 145 . 1 . 1 28 28 GLY C C 13 173.31 0.1 . . . . . . . 28 GLY C . 52448 1 146 . 1 . 1 28 28 GLY CA C 13 45.19 0.1 . . . . . . . 28 GLY CA . 52448 1 147 . 1 . 1 28 28 GLY N N 15 111.10 0.1 . . . . . . . 28 GLY N . 52448 1 148 . 1 . 1 29 29 ARG H H 1 7.71 0.001 . . . . . . . 29 ARG HN . 52448 1 149 . 1 . 1 29 29 ARG HA H 1 4.58 0.001 . . . . . . . 29 ARG HA . 52448 1 150 . 1 . 1 29 29 ARG C C 13 174.41 0.1 . . . . . . . 29 ARG C . 52448 1 151 . 1 . 1 29 29 ARG CA C 13 53.61 0.1 . . . . . . . 29 ARG CA . 52448 1 152 . 1 . 1 29 29 ARG CB C 13 33.16 0.1 . . . . . . . 29 ARG CB . 52448 1 153 . 1 . 1 29 29 ARG N N 15 117.95 0.1 . . . . . . . 29 ARG N . 52448 1 154 . 1 . 1 30 30 VAL H H 1 8.88 0.001 . . . . . . . 30 VAL HN . 52448 1 155 . 1 . 1 30 30 VAL HA H 1 4.67 0.001 . . . . . . . 30 VAL HA . 52448 1 156 . 1 . 1 30 30 VAL C C 13 175.24 0.1 . . . . . . . 30 VAL C . 52448 1 157 . 1 . 1 30 30 VAL CA C 13 61.58 0.1 . . . . . . . 30 VAL CA . 52448 1 158 . 1 . 1 30 30 VAL CB C 13 31.30 0.1 . . . . . . . 30 VAL CB . 52448 1 159 . 1 . 1 30 30 VAL N N 15 126.77 0.1 . . . . . . . 30 VAL N . 52448 1 160 . 1 . 1 31 31 ASP H H 1 9.60 0.001 . . . . . . . 31 ASP HN . 52448 1 161 . 1 . 1 31 31 ASP HA H 1 4.76 0.001 . . . . . . . 31 ASP HA . 52448 1 162 . 1 . 1 31 31 ASP C C 13 177.39 0.1 . . . . . . . 31 ASP C . 52448 1 163 . 1 . 1 31 31 ASP CA C 13 52.45 0.1 . . . . . . . 31 ASP CA . 52448 1 164 . 1 . 1 31 31 ASP CB C 13 42.36 0.1 . . . . . . . 31 ASP CB . 52448 1 165 . 1 . 1 31 31 ASP N N 15 130.45 0.1 . . . . . . . 31 ASP N . 52448 1 166 . 1 . 1 32 32 TYR H H 1 7.89 0.001 . . . . . . . 32 TYR HN . 52448 1 167 . 1 . 1 32 32 TYR C C 13 176.13 0.1 . . . . . . . 32 TYR C . 52448 1 168 . 1 . 1 32 32 TYR CA C 13 59.61 0.1 . . . . . . . 32 TYR CA . 52448 1 169 . 1 . 1 32 32 TYR CB C 13 36.95 0.1 . . . . . . . 32 TYR CB . 52448 1 170 . 1 . 1 32 32 TYR N N 15 115.30 0.1 . . . . . . . 32 TYR N . 52448 1 171 . 1 . 1 33 33 LYS H H 1 7.21 0.001 . . . . . . . 33 LYS HN . 52448 1 172 . 1 . 1 33 33 LYS HA H 1 3.42 0.001 . . . . . . . 33 LYS HA . 52448 1 173 . 1 . 1 33 33 LYS C C 13 180.23 0.1 . . . . . . . 33 LYS C . 52448 1 174 . 1 . 1 33 33 LYS CB C 13 30.93 0.1 . . . . . . . 33 LYS CB . 52448 1 175 . 1 . 1 33 33 LYS N N 15 121.27 0.1 . . . . . . . 33 LYS N . 52448 1 176 . 1 . 1 34 34 ASP H H 1 7.38 0.001 . . . . . . . 34 ASP HN . 52448 1 177 . 1 . 1 34 34 ASP HA H 1 4.26 0.001 . . . . . . . 34 ASP HA . 52448 1 178 . 1 . 1 34 34 ASP C C 13 177.21 0.1 . . . . . . . 34 ASP C . 52448 1 179 . 1 . 1 34 34 ASP CA C 13 56.86 0.1 . . . . . . . 34 ASP CA . 52448 1 180 . 1 . 1 34 34 ASP CB C 13 41.10 0.1 . . . . . . . 34 ASP CB . 52448 1 181 . 1 . 1 34 34 ASP N N 15 118.49 0.1 . . . . . . . 34 ASP N . 52448 1 182 . 1 . 1 35 35 ALA H H 1 6.38 0.001 . . . . . . . 35 ALA HN . 52448 1 183 . 1 . 1 35 35 ALA HA H 1 2.95 0.001 . . . . . . . 35 ALA HA . 52448 1 184 . 1 . 1 35 35 ALA C C 13 176.48 0.1 . . . . . . . 35 ALA C . 52448 1 185 . 1 . 1 35 35 ALA CA C 13 54.29 0.1 . . . . . . . 35 ALA CA . 52448 1 186 . 1 . 1 35 35 ALA CB C 13 17.57 0.1 . . . . . . . 35 ALA CB . 52448 1 187 . 1 . 1 35 35 ALA N N 15 119.00 0.1 . . . . . . . 35 ALA N . 52448 1 188 . 1 . 1 36 36 GLU H H 1 8.17 0.001 . . . . . . . 36 GLU HN . 52448 1 189 . 1 . 1 36 36 GLU C C 13 176.88 0.1 . . . . . . . 36 GLU C . 52448 1 190 . 1 . 1 36 36 GLU CA C 13 59.54 0.1 . . . . . . . 36 GLU CA . 52448 1 191 . 1 . 1 36 36 GLU CB C 13 29.86 0.1 . . . . . . . 36 GLU CB . 52448 1 192 . 1 . 1 36 36 GLU N N 15 117.41 0.1 . . . . . . . 36 GLU N . 52448 1 193 . 1 . 1 37 37 LYS H H 1 6.70 0.001 . . . . . . . 37 LYS HN . 52448 1 194 . 1 . 1 37 37 LYS HA H 1 3.62 0.001 . . . . . . . 37 LYS HA . 52448 1 195 . 1 . 1 37 37 LYS C C 13 179.53 0.1 . . . . . . . 37 LYS C . 52448 1 196 . 1 . 1 37 37 LYS CA C 13 59.09 0.1 . . . . . . . 37 LYS CA . 52448 1 197 . 1 . 1 37 37 LYS CB C 13 32.08 0.1 . . . . . . . 37 LYS CB . 52448 1 198 . 1 . 1 37 37 LYS N N 15 116.69 0.1 . . . . . . . 37 LYS N . 52448 1 199 . 1 . 1 38 38 VAL H H 1 7.06 0.001 . . . . . . . 38 VAL HN . 52448 1 200 . 1 . 1 38 38 VAL HA H 1 3.49 0.001 . . . . . . . 38 VAL HA . 52448 1 201 . 1 . 1 38 38 VAL C C 13 179.66 0.1 . . . . . . . 38 VAL C . 52448 1 202 . 1 . 1 38 38 VAL CA C 13 66.04 0.1 . . . . . . . 38 VAL CA . 52448 1 203 . 1 . 1 38 38 VAL CB C 13 31.69 0.1 . . . . . . . 38 VAL CB . 52448 1 204 . 1 . 1 38 38 VAL N N 15 118.47 0.1 . . . . . . . 38 VAL N . 52448 1 205 . 1 . 1 39 39 PHE H H 1 8.54 0.001 . . . . . . . 39 PHE HN . 52448 1 206 . 1 . 1 39 39 PHE HA H 1 4.68 0.001 . . . . . . . 39 PHE HA . 52448 1 207 . 1 . 1 39 39 PHE C C 13 178.31 0.1 . . . . . . . 39 PHE C . 52448 1 208 . 1 . 1 39 39 PHE CA C 13 56.92 0.1 . . . . . . . 39 PHE CA . 52448 1 209 . 1 . 1 39 39 PHE CB C 13 37.27 0.1 . . . . . . . 39 PHE CB . 52448 1 210 . 1 . 1 39 39 PHE N N 15 120.24 0.1 . . . . . . . 39 PHE N . 52448 1 211 . 1 . 1 40 40 LYS H H 1 8.83 0.001 . . . . . . . 40 LYS HN . 52448 1 212 . 1 . 1 40 40 LYS HA H 1 4.00 0.001 . . . . . . . 40 LYS HA . 52448 1 213 . 1 . 1 40 40 LYS C C 13 179.42 0.1 . . . . . . . 40 LYS C . 52448 1 214 . 1 . 1 40 40 LYS CA C 13 59.83 0.1 . . . . . . . 40 LYS CA . 52448 1 215 . 1 . 1 40 40 LYS CB C 13 31.36 0.1 . . . . . . . 40 LYS CB . 52448 1 216 . 1 . 1 40 40 LYS N N 15 122.53 0.1 . . . . . . . 40 LYS N . 52448 1 217 . 1 . 1 41 41 GLN H H 1 7.31 0.001 . . . . . . . 41 GLN HN . 52448 1 218 . 1 . 1 41 41 GLN HA H 1 3.90 0.001 . . . . . . . 41 GLN HA . 52448 1 219 . 1 . 1 41 41 GLN C C 13 176.89 0.1 . . . . . . . 41 GLN C . 52448 1 220 . 1 . 1 41 41 GLN CA C 13 58.40 0.1 . . . . . . . 41 GLN CA . 52448 1 221 . 1 . 1 41 41 GLN CB C 13 28.12 0.1 . . . . . . . 41 GLN CB . 52448 1 222 . 1 . 1 41 41 GLN N N 15 119.65 0.1 . . . . . . . 41 GLN N . 52448 1 223 . 1 . 1 42 42 TYR H H 1 8.07 0.001 . . . . . . . 42 TYR HN . 52448 1 224 . 1 . 1 42 42 TYR HA H 1 4.12 0.001 . . . . . . . 42 TYR HA . 52448 1 225 . 1 . 1 42 42 TYR C C 13 178.82 0.1 . . . . . . . 42 TYR C . 52448 1 226 . 1 . 1 42 42 TYR CA C 13 61.81 0.1 . . . . . . . 42 TYR CA . 52448 1 227 . 1 . 1 42 42 TYR CB C 13 38.52 0.1 . . . . . . . 42 TYR CB . 52448 1 228 . 1 . 1 42 42 TYR N N 15 120.76 0.1 . . . . . . . 42 TYR N . 52448 1 229 . 1 . 1 43 43 ALA H H 1 9.04 0.001 . . . . . . . 43 ALA HN . 52448 1 230 . 1 . 1 43 43 ALA HA H 1 3.65 0.001 . . . . . . . 43 ALA HA . 52448 1 231 . 1 . 1 43 43 ALA C C 13 179.30 0.1 . . . . . . . 43 ALA C . 52448 1 232 . 1 . 1 43 43 ALA CA C 13 56.32 0.1 . . . . . . . 43 ALA CA . 52448 1 233 . 1 . 1 43 43 ALA CB C 13 17.69 0.1 . . . . . . . 43 ALA CB . 52448 1 234 . 1 . 1 43 43 ALA N N 15 122.47 0.1 . . . . . . . 43 ALA N . 52448 1 235 . 1 . 1 44 44 ASN H H 1 8.17 0.001 . . . . . . . 44 ASN HN . 52448 1 236 . 1 . 1 44 44 ASN HA H 1 4.31 0.001 . . . . . . . 44 ASN HA . 52448 1 237 . 1 . 1 44 44 ASN C C 13 179.19 0.1 . . . . . . . 44 ASN C . 52448 1 238 . 1 . 1 44 44 ASN CA C 13 57.13 0.1 . . . . . . . 44 ASN CA . 52448 1 239 . 1 . 1 44 44 ASN CB C 13 38.76 0.1 . . . . . . . 44 ASN CB . 52448 1 240 . 1 . 1 44 44 ASN N N 15 117.88 0.1 . . . . . . . 44 ASN N . 52448 1 241 . 1 . 1 45 45 ASP H H 1 8.76 0.001 . . . . . . . 45 ASP HN . 52448 1 242 . 1 . 1 45 45 ASP HA H 1 4.22 0.001 . . . . . . . 45 ASP HA . 52448 1 243 . 1 . 1 45 45 ASP C C 13 176.91 0.1 . . . . . . . 45 ASP C . 52448 1 244 . 1 . 1 45 45 ASP CA C 13 57.04 0.1 . . . . . . . 45 ASP CA . 52448 1 245 . 1 . 1 45 45 ASP CB C 13 39.82 0.1 . . . . . . . 45 ASP CB . 52448 1 246 . 1 . 1 45 45 ASP N N 15 121.24 0.1 . . . . . . . 45 ASP N . 52448 1 247 . 1 . 1 46 46 ASN H H 1 7.26 0.001 . . . . . . . 46 ASN HN . 52448 1 248 . 1 . 1 46 46 ASN HA H 1 4.48 0.001 . . . . . . . 46 ASN HA . 52448 1 249 . 1 . 1 46 46 ASN C C 13 173.86 0.1 . . . . . . . 46 ASN C . 52448 1 250 . 1 . 1 46 46 ASN CA C 13 53.62 0.1 . . . . . . . 46 ASN CA . 52448 1 251 . 1 . 1 46 46 ASN CB C 13 39.86 0.1 . . . . . . . 46 ASN CB . 52448 1 252 . 1 . 1 46 46 ASN N N 15 115.48 0.1 . . . . . . . 46 ASN N . 52448 1 253 . 1 . 1 47 47 GLY H H 1 7.65 0.001 . . . . . . . 47 GLY HN . 52448 1 254 . 1 . 1 47 47 GLY HA2 H 1 3.79 0.001 . . . . . . . 47 GLY HA2 . 52448 1 255 . 1 . 1 47 47 GLY HA3 H 1 3.79 0.001 . . . . . . . 47 GLY HA3 . 52448 1 256 . 1 . 1 47 47 GLY C C 13 174.03 0.1 . . . . . . . 47 GLY C . 52448 1 257 . 1 . 1 47 47 GLY CA C 13 46.65 0.1 . . . . . . . 47 GLY CA . 52448 1 258 . 1 . 1 47 47 GLY N N 15 108.12 0.1 . . . . . . . 47 GLY N . 52448 1 259 . 1 . 1 48 48 VAL H H 1 8.01 0.001 . . . . . . . 48 VAL HN . 52448 1 260 . 1 . 1 48 48 VAL HA H 1 4.03 0.001 . . . . . . . 48 VAL HA . 52448 1 261 . 1 . 1 48 48 VAL C C 13 174.07 0.1 . . . . . . . 48 VAL C . 52448 1 262 . 1 . 1 48 48 VAL CA C 13 61.71 0.1 . . . . . . . 48 VAL CA . 52448 1 263 . 1 . 1 48 48 VAL CB C 13 33.30 0.1 . . . . . . . 48 VAL CB . 52448 1 264 . 1 . 1 48 48 VAL N N 15 120.80 0.1 . . . . . . . 48 VAL N . 52448 1 265 . 1 . 1 49 49 ASP H H 1 8.59 0.001 . . . . . . . 49 ASP HN . 52448 1 266 . 1 . 1 49 49 ASP HA H 1 4.75 0.001 . . . . . . . 49 ASP HA . 52448 1 267 . 1 . 1 49 49 ASP C C 13 174.11 0.1 . . . . . . . 49 ASP C . 52448 1 268 . 1 . 1 49 49 ASP CA C 13 52.63 0.1 . . . . . . . 49 ASP CA . 52448 1 269 . 1 . 1 49 49 ASP CB C 13 42.93 0.1 . . . . . . . 49 ASP CB . 52448 1 270 . 1 . 1 49 49 ASP N N 15 127.95 0.1 . . . . . . . 49 ASP N . 52448 1 271 . 1 . 1 50 50 GLY H H 1 7.82 0.001 . . . . . . . 50 GLY HN . 52448 1 272 . 1 . 1 50 50 GLY HA2 H 1 4.15 0.001 . . . . . . . 50 GLY HA2 . 52448 1 273 . 1 . 1 50 50 GLY HA3 H 1 3.49 0.001 . . . . . . . 50 GLY HA3 . 52448 1 274 . 1 . 1 50 50 GLY C C 13 171.80 0.1 . . . . . . . 50 GLY C . 52448 1 275 . 1 . 1 50 50 GLY CA C 13 45.12 0.1 . . . . . . . 50 GLY CA . 52448 1 276 . 1 . 1 50 50 GLY N N 15 107.19 0.1 . . . . . . . 50 GLY N . 52448 1 277 . 1 . 1 51 51 GLU H H 1 8.06 0.001 . . . . . . . 51 GLU HN . 52448 1 278 . 1 . 1 51 51 GLU HA H 1 4.59 0.001 . . . . . . . 51 GLU HA . 52448 1 279 . 1 . 1 51 51 GLU C C 13 176.91 0.1 . . . . . . . 51 GLU C . 52448 1 280 . 1 . 1 51 51 GLU CA C 13 55.47 0.1 . . . . . . . 51 GLU CA . 52448 1 281 . 1 . 1 51 51 GLU CB C 13 31.39 0.1 . . . . . . . 51 GLU CB . 52448 1 282 . 1 . 1 51 51 GLU N N 15 120.30 0.1 . . . . . . . 51 GLU N . 52448 1 283 . 1 . 1 52 52 TRP H H 1 9.22 0.001 . . . . . . . 52 TRP HN . 52448 1 284 . 1 . 1 52 52 TRP HA H 1 5.23 0.001 . . . . . . . 52 TRP HA . 52448 1 285 . 1 . 1 52 52 TRP C C 13 177.03 0.1 . . . . . . . 52 TRP C . 52448 1 286 . 1 . 1 52 52 TRP CA C 13 58.15 0.1 . . . . . . . 52 TRP CA . 52448 1 287 . 1 . 1 52 52 TRP CB C 13 30.50 0.1 . . . . . . . 52 TRP CB . 52448 1 288 . 1 . 1 52 52 TRP N N 15 127.92 0.1 . . . . . . . 52 TRP N . 52448 1 289 . 1 . 1 53 53 THR H H 1 9.16 0.001 . . . . . . . 53 THR HN . 52448 1 290 . 1 . 1 53 53 THR HA H 1 4.69 0.001 . . . . . . . 53 THR HA . 52448 1 291 . 1 . 1 53 53 THR C C 13 172.62 0.1 . . . . . . . 53 THR C . 52448 1 292 . 1 . 1 53 53 THR CA C 13 60.44 0.1 . . . . . . . 53 THR CA . 52448 1 293 . 1 . 1 53 53 THR CB C 13 72.15 0.1 . . . . . . . 53 THR CB . 52448 1 294 . 1 . 1 53 53 THR N N 15 114.71 0.1 . . . . . . . 53 THR N . 52448 1 295 . 1 . 1 54 54 TYR H H 1 8.44 0.001 . . . . . . . 54 TYR HN . 52448 1 296 . 1 . 1 54 54 TYR HA H 1 4.80 0.001 . . . . . . . 54 TYR HA . 52448 1 297 . 1 . 1 54 54 TYR C C 13 173.19 0.1 . . . . . . . 54 TYR C . 52448 1 298 . 1 . 1 54 54 TYR CA C 13 57.18 0.1 . . . . . . . 54 TYR CA . 52448 1 299 . 1 . 1 54 54 TYR CB C 13 41.25 0.1 . . . . . . . 54 TYR CB . 52448 1 300 . 1 . 1 54 54 TYR N N 15 120.61 0.1 . . . . . . . 54 TYR N . 52448 1 301 . 1 . 1 55 55 ASP H H 1 7.42 0.001 . . . . . . . 55 ASP HN . 52448 1 302 . 1 . 1 55 55 ASP HA H 1 4.38 0.001 . . . . . . . 55 ASP HA . 52448 1 303 . 1 . 1 55 55 ASP C C 13 174.30 0.1 . . . . . . . 55 ASP C . 52448 1 304 . 1 . 1 55 55 ASP CA C 13 51.58 0.1 . . . . . . . 55 ASP CA . 52448 1 305 . 1 . 1 55 55 ASP CB C 13 42.84 0.1 . . . . . . . 55 ASP CB . 52448 1 306 . 1 . 1 55 55 ASP N N 15 128.52 0.1 . . . . . . . 55 ASP N . 52448 1 307 . 1 . 1 56 56 ASP H H 1 8.36 0.001 . . . . . . . 56 ASP HN . 52448 1 308 . 1 . 1 56 56 ASP C C 13 177.91 0.1 . . . . . . . 56 ASP C . 52448 1 309 . 1 . 1 56 56 ASP CA C 13 56.25 0.1 . . . . . . . 56 ASP CA . 52448 1 310 . 1 . 1 56 56 ASP CB C 13 41.78 0.1 . . . . . . . 56 ASP CB . 52448 1 311 . 1 . 1 56 56 ASP N N 15 124.72 0.1 . . . . . . . 56 ASP N . 52448 1 312 . 1 . 1 57 57 ALA H H 1 8.16 0.001 . . . . . . . 57 ALA HN . 52448 1 313 . 1 . 1 57 57 ALA HA H 1 3.94 0.001 . . . . . . . 57 ALA HA . 52448 1 314 . 1 . 1 57 57 ALA C C 13 179.82 0.1 . . . . . . . 57 ALA C . 52448 1 315 . 1 . 1 57 57 ALA CA C 13 55.00 0.1 . . . . . . . 57 ALA CA . 52448 1 316 . 1 . 1 57 57 ALA CB C 13 18.15 0.1 . . . . . . . 57 ALA CB . 52448 1 317 . 1 . 1 57 57 ALA N N 15 119.91 0.1 . . . . . . . 57 ALA N . 52448 1 318 . 1 . 1 58 58 THR H H 1 6.84 0.001 . . . . . . . 58 THR HN . 52448 1 319 . 1 . 1 58 58 THR HA H 1 4.24 0.001 . . . . . . . 58 THR HA . 52448 1 320 . 1 . 1 58 58 THR C C 13 175.08 0.1 . . . . . . . 58 THR C . 52448 1 321 . 1 . 1 58 58 THR CA C 13 60.28 0.1 . . . . . . . 58 THR CA . 52448 1 322 . 1 . 1 58 58 THR CB C 13 70.03 0.1 . . . . . . . 58 THR CB . 52448 1 323 . 1 . 1 58 58 THR N N 15 103.27 0.1 . . . . . . . 58 THR N . 52448 1 324 . 1 . 1 59 59 LYS H H 1 7.71 0.001 . . . . . . . 59 LYS HN . 52448 1 325 . 1 . 1 59 59 LYS HA H 1 4.11 0.001 . . . . . . . 59 LYS HA . 52448 1 326 . 1 . 1 59 59 LYS C C 13 174.91 0.1 . . . . . . . 59 LYS C . 52448 1 327 . 1 . 1 59 59 LYS CA C 13 56.60 0.1 . . . . . . . 59 LYS CA . 52448 1 328 . 1 . 1 59 59 LYS CB C 13 29.50 0.1 . . . . . . . 59 LYS CB . 52448 1 329 . 1 . 1 59 59 LYS N N 15 122.97 0.1 . . . . . . . 59 LYS N . 52448 1 330 . 1 . 1 60 60 THR H H 1 7.29 0.001 . . . . . . . 60 THR HN . 52448 1 331 . 1 . 1 60 60 THR HA H 1 5.39 0.001 . . . . . . . 60 THR HA . 52448 1 332 . 1 . 1 60 60 THR C C 13 174.77 0.1 . . . . . . . 60 THR C . 52448 1 333 . 1 . 1 60 60 THR CA C 13 62.39 0.1 . . . . . . . 60 THR CA . 52448 1 334 . 1 . 1 60 60 THR CB C 13 71.85 0.1 . . . . . . . 60 THR CB . 52448 1 335 . 1 . 1 60 60 THR N N 15 111.25 0.1 . . . . . . . 60 THR N . 52448 1 336 . 1 . 1 61 61 PHE H H 1 10.31 0.001 . . . . . . . 61 PHE HN . 52448 1 337 . 1 . 1 61 61 PHE HA H 1 5.57 0.001 . . . . . . . 61 PHE HA . 52448 1 338 . 1 . 1 61 61 PHE C C 13 174.36 0.1 . . . . . . . 61 PHE C . 52448 1 339 . 1 . 1 61 61 PHE CA C 13 57.44 0.1 . . . . . . . 61 PHE CA . 52448 1 340 . 1 . 1 61 61 PHE CB C 13 42.65 0.1 . . . . . . . 61 PHE CB . 52448 1 341 . 1 . 1 61 61 PHE N N 15 131.17 0.1 . . . . . . . 61 PHE N . 52448 1 342 . 1 . 1 62 62 THR H H 1 8.97 0.001 . . . . . . . 62 THR HN . 52448 1 343 . 1 . 1 62 62 THR HA H 1 5.15 0.001 . . . . . . . 62 THR HA . 52448 1 344 . 1 . 1 62 62 THR C C 13 172.65 0.1 . . . . . . . 62 THR C . 52448 1 345 . 1 . 1 62 62 THR CA C 13 61.37 0.1 . . . . . . . 62 THR CA . 52448 1 346 . 1 . 1 62 62 THR CB C 13 70.65 0.1 . . . . . . . 62 THR CB . 52448 1 347 . 1 . 1 62 62 THR N N 15 117.29 0.1 . . . . . . . 62 THR N . 52448 1 348 . 1 . 1 63 63 VAL H H 1 8.18 0.001 . . . . . . . 63 VAL HN . 52448 1 349 . 1 . 1 63 63 VAL HA H 1 4.38 0.001 . . . . . . . 63 VAL HA . 52448 1 350 . 1 . 1 63 63 VAL C C 13 173.04 0.1 . . . . . . . 63 VAL C . 52448 1 351 . 1 . 1 63 63 VAL CA C 13 58.20 0.1 . . . . . . . 63 VAL CA . 52448 1 352 . 1 . 1 63 63 VAL CB C 13 32.28 0.1 . . . . . . . 63 VAL CB . 52448 1 353 . 1 . 1 63 63 VAL N N 15 123.80 0.1 . . . . . . . 63 VAL N . 52448 1 354 . 1 . 1 64 64 THR H H 1 8.26 0.001 . . . . . . . 64 THR HN . 52448 1 355 . 1 . 1 64 64 THR HA H 1 4.58 0.001 . . . . . . . 64 THR HA . 52448 1 356 . 1 . 1 64 64 THR C C 13 174.05 0.1 . . . . . . . 64 THR C . 52448 1 357 . 1 . 1 64 64 THR CA C 13 61.27 0.1 . . . . . . . 64 THR CA . 52448 1 358 . 1 . 1 64 64 THR CB C 13 70.61 0.1 . . . . . . . 64 THR CB . 52448 1 359 . 1 . 1 64 64 THR N N 15 124.19 0.1 . . . . . . . 64 THR N . 52448 1 360 . 1 . 1 65 65 GLU H H 1 7.74 0.001 . . . . . . . 65 GLU HN . 52448 1 361 . 1 . 1 65 65 GLU HA H 1 4.15 0.001 . . . . . . . 65 GLU HA . 52448 1 stop_ save_