data_52114 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52114 _Entry.Title ; thermostable WW domain basic scaffold to design functional b-sheet miniproteins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-07 _Entry.Accession_date 2023-09-07 _Entry.Last_release_date 2023-09-07 _Entry.Original_release_date 2023-09-07 _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 . _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 Michael Kovermann . . . 0000-0002-3357-9843 52114 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52114 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 52114 '15N chemical shifts' 32 52114 '1H chemical shifts' 248 52114 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 . . 2024-06-27 . original BMRB . 52114 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52114 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38853610 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Thermostable WW-Domain Scaffold to Design Functional beta-Sheet Miniproteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 . _Citation.Page_last . _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 Christina Lindner C. . . . 52114 1 2 Anke Friemel A. . . . 52114 1 3 Niklas Schwegler N. . . . 52114 1 4 Lisa Timmermann L. . . . 52114 1 5 'Truc Lam' Pham T. L. . . 52114 1 6 Vanessa Reusche V. . . . 52114 1 7 Michael Kovermann M. . . . 52114 1 8 Franziska Thomas F. . . . 52114 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52114 _Assembly.ID 1 _Assembly.Name 'b-sheet miniproteins' _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 'b-sheet miniproteins' 1 $entity_1 . . yes native no no . . . 52114 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52114 _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 ; PLPPGWEIRIESGSGRIYYY NSITKTTTWERPRL ; _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 34 _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 . PRO . 52114 1 2 . LEU . 52114 1 3 . PRO . 52114 1 4 . PRO . 52114 1 5 . GLY . 52114 1 6 . TRP . 52114 1 7 . GLU . 52114 1 8 . ILE . 52114 1 9 . ARG . 52114 1 10 . ILE . 52114 1 11 . GLU . 52114 1 12 . SER . 52114 1 13 . GLY . 52114 1 14 . SER . 52114 1 15 . GLY . 52114 1 16 . ARG . 52114 1 17 . ILE . 52114 1 18 . TYR . 52114 1 19 . TYR . 52114 1 20 . TYR . 52114 1 21 . ASN . 52114 1 22 . SER . 52114 1 23 . ILE . 52114 1 24 . THR . 52114 1 25 . LYS . 52114 1 26 . THR . 52114 1 27 . THR . 52114 1 28 . THR . 52114 1 29 . TRP . 52114 1 30 . GLU . 52114 1 31 . ARG . 52114 1 32 . PRO . 52114 1 33 . ARG . 52114 1 34 . LEU . 52114 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 . PRO 1 1 52114 1 . LEU 2 2 52114 1 . PRO 3 3 52114 1 . PRO 4 4 52114 1 . GLY 5 5 52114 1 . TRP 6 6 52114 1 . GLU 7 7 52114 1 . ILE 8 8 52114 1 . ARG 9 9 52114 1 . ILE 10 10 52114 1 . GLU 11 11 52114 1 . SER 12 12 52114 1 . GLY 13 13 52114 1 . SER 14 14 52114 1 . GLY 15 15 52114 1 . ARG 16 16 52114 1 . ILE 17 17 52114 1 . TYR 18 18 52114 1 . TYR 19 19 52114 1 . TYR 20 20 52114 1 . ASN 21 21 52114 1 . SER 22 22 52114 1 . ILE 23 23 52114 1 . THR 24 24 52114 1 . LYS 25 25 52114 1 . THR 26 26 52114 1 . THR 27 27 52114 1 . THR 28 28 52114 1 . TRP 29 29 52114 1 . GLU 30 30 52114 1 . ARG 31 31 52114 1 . PRO 32 32 52114 1 . ARG 33 33 52114 1 . LEU 34 34 52114 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 52114 _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 . . synthetic . . . . . . . . . . . . . . . . . . . . . . 52114 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 52114 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 52114 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52114 _Sample.ID 1 _Sample.Name cl033 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 cl033 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 52114 1 2 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 52114 1 3 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 52114 1 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 52114 1 5 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 52114 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 52114 _Sample_condition_list.ID 1 _Sample_condition_list.Name cl033_cond _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 7.5 . pH 52114 1 pressure 1 . atm 52114 1 temperature 293 . K 52114 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52114 _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 'chemical shift assignment' . 52114 1 collection . 52114 1 'data analysis' . 52114 1 'peak picking' . 52114 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52114 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 52114 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 52114 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52114 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance Neo' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52114 _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 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52114 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52114 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52114 1 4 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52114 1 5 '2D 1H-13C HSQC-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52114 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 52114 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name cl033_ref_par _Chem_shift_reference.Details 'referencing carried out with Bruker internal referencing to D2O lock signal' 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 D2O deuterons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . 52114 1 H 1 D2O deuterons . . . . ppm 4.7 internal indirect 1 . . . . . 52114 1 N 15 D2O deuterons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 52114 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 52114 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cl033_assigned _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 1 '2D 1H-13C HSQC' . . . 52114 1 2 '2D 1H-15N HSQC' . . . 52114 1 3 '2D 1H-1H NOESY' . . . 52114 1 4 '2D 1H-1H TOCSY' . . . 52114 1 5 '2D 1H-13C HSQC-TOCSY' . . . 52114 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 . . 52114 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 1 1 PRO HB2 H 1 1.8975 0.007 . . . . . . . 1 P HB2 . 52114 1 2 . 1 . 1 1 1 PRO HB3 H 1 2.5098 0.007 . . . . . . . 1 P HB3 . 52114 1 3 . 1 . 1 1 1 PRO HG2 H 1 1.5476 0.007 . . . . . . . 1 P HG2 . 52114 1 4 . 1 . 1 1 1 PRO HG3 H 1 1.6617 0.007 . . . . . . . 1 P HG3 . 52114 1 5 . 1 . 1 1 1 PRO HD2 H 1 2.9211 0.007 . . . . . . . 1 P HD2 . 52114 1 6 . 1 . 1 1 1 PRO HD3 H 1 3.5337 0.007 . . . . . . . 1 P HD3 . 52114 1 7 . 1 . 1 1 1 PRO CB C 13 29.6925 0.1 . . . . . . . 1 P CB . 52114 1 8 . 1 . 1 1 1 PRO CG C 13 27.4449 0.1 . . . . . . . 1 P CG . 52114 1 9 . 1 . 1 1 1 PRO CD C 13 50.3037 0.1 . . . . . . . 1 P CD . 52114 1 10 . 1 . 1 2 2 LEU H H 1 6.4160 0.007 . . . . . . . 2 L HN . 52114 1 11 . 1 . 1 2 2 LEU HA H 1 4.4751 0.007 . . . . . . . 2 L HA . 52114 1 12 . 1 . 1 2 2 LEU HB2 H 1 1.6618 0.007 . . . . . . . 2 L HB2 . 52114 1 13 . 1 . 1 2 2 LEU HB3 H 1 1.3327 0.007 . . . . . . . 2 L HB3 . 52114 1 14 . 1 . 1 2 2 LEU HG H 1 1.6871 0.007 . . . . . . . 2 L HG . 52114 1 15 . 1 . 1 2 2 LEU HD11 H 1 0.6554 0.007 . . . . . . . 2 L HD1# . 52114 1 16 . 1 . 1 2 2 LEU HD12 H 1 0.6554 0.007 . . . . . . . 2 L HD1# . 52114 1 17 . 1 . 1 2 2 LEU HD13 H 1 0.6554 0.007 . . . . . . . 2 L HD1# . 52114 1 18 . 1 . 1 2 2 LEU HD21 H 1 0.8795 0.007 . . . . . . . 2 L HD2# . 52114 1 19 . 1 . 1 2 2 LEU HD22 H 1 0.8795 0.007 . . . . . . . 2 L HD2# . 52114 1 20 . 1 . 1 2 2 LEU HD23 H 1 0.8795 0.007 . . . . . . . 2 L HD2# . 52114 1 21 . 1 . 1 2 2 LEU CA C 13 53.2697 0.1 . . . . . . . 2 L CA . 52114 1 22 . 1 . 1 2 2 LEU CB C 13 41.9481 0.1 . . . . . . . 2 L CB . 52114 1 23 . 1 . 1 2 2 LEU CG C 13 27.3084 0.1 . . . . . . . 2 L CG . 52114 1 24 . 1 . 1 2 2 LEU CD1 C 13 23.5896 0.1 . . . . . . . 2 L CD1 . 52114 1 25 . 1 . 1 2 2 LEU CD2 C 13 25.991 0.1 . . . . . . . 2 L CD2 . 52114 1 26 . 1 . 1 2 2 LEU N N 15 109.0839 0.05 . . . . . . . 2 L N . 52114 1 27 . 1 . 1 3 3 PRO HA H 1 4.3208 0.007 . . . . . . . 3 P HA . 52114 1 28 . 1 . 1 3 3 PRO HB2 H 1 2.3820 0.007 . . . . . . . 3 P HB2 . 52114 1 29 . 1 . 1 3 3 PRO HB3 H 1 2.3830 0.007 . . . . . . . 3 P HB3 . 52114 1 30 . 1 . 1 3 3 PRO HG2 H 1 1.8816 0.007 . . . . . . . 3 P HG2 . 52114 1 31 . 1 . 1 3 3 PRO HG3 H 1 1.9567 0.007 . . . . . . . 3 P HG3 . 52114 1 32 . 1 . 1 3 3 PRO HD2 H 1 3.2864 0.007 . . . . . . . 3 P HD2 . 52114 1 33 . 1 . 1 3 3 PRO HD3 H 1 3.2865 0.007 . . . . . . . 3 P HD3 . 52114 1 34 . 1 . 1 3 3 PRO CA C 13 62.2281 0.1 . . . . . . . 3 P CA . 52114 1 35 . 1 . 1 3 3 PRO CB C 13 32.583 0.1 . . . . . . . 3 P CB . 52114 1 36 . 1 . 1 3 3 PRO CG C 13 26.3535 0.1 . . . . . . . 3 P CG . 52114 1 37 . 1 . 1 3 3 PRO CD C 13 49.3584 0.1 . . . . . . . 3 P CD . 52114 1 38 . 1 . 1 4 4 PRO HA H 1 4.2522 0.007 . . . . . . . 4 P HA . 52114 1 39 . 1 . 1 4 4 PRO HB2 H 1 2.2211 0.007 . . . . . . . 4 P HB2 . 52114 1 40 . 1 . 1 4 4 PRO HB3 H 1 1.7527 0.007 . . . . . . . 4 P HB3 . 52114 1 41 . 1 . 1 4 4 PRO HG2 H 1 2.0307 0.007 . . . . . . . 4 P HG2 . 52114 1 42 . 1 . 1 4 4 PRO HG3 H 1 1.9292 0.007 . . . . . . . 4 P HG3 . 52114 1 43 . 1 . 1 4 4 PRO HD2 H 1 3.5381 0.007 . . . . . . . 4 P HD2 . 52114 1 44 . 1 . 1 4 4 PRO HD3 H 1 3.7775 0.007 . . . . . . . 4 P HD3 . 52114 1 45 . 1 . 1 4 4 PRO CA C 13 64.1653 0.1 . . . . . . . 4 P CA . 52114 1 46 . 1 . 1 4 4 PRO CB C 13 31.9059 0.1 . . . . . . . 4 P CB . 52114 1 47 . 1 . 1 4 4 PRO CG C 13 27.6501 0.1 . . . . . . . 4 P CG . 52114 1 48 . 1 . 1 4 4 PRO CD C 13 50.4524 0.1 . . . . . . . 4 P CD . 52114 1 49 . 1 . 1 5 5 GLY H H 1 8.6150 0.007 . . . . . . . 5 G HN . 52114 1 50 . 1 . 1 5 5 GLY HA2 H 1 3.9826 0.007 . . . . . . . 5 G HA1 . 52114 1 51 . 1 . 1 5 5 GLY HA3 H 1 3.3931 0.007 . . . . . . . 5 G HA2 . 52114 1 52 . 1 . 1 5 5 GLY CA C 13 44.9976 0.1 . . . . . . . 5 G CA . 52114 1 53 . 1 . 1 5 5 GLY N N 15 110.9005 0.05 . . . . . . . 5 G N . 52114 1 54 . 1 . 1 6 6 TRP H H 1 7.3312 0.007 . . . . . . . 6 W HN . 52114 1 55 . 1 . 1 6 6 TRP HA H 1 5.0858 0.007 . . . . . . . 6 W HA . 52114 1 56 . 1 . 1 6 6 TRP HB2 H 1 3.1114 0.007 . . . . . . . 6 W HB2 . 52114 1 57 . 1 . 1 6 6 TRP HB3 H 1 2.8579 0.007 . . . . . . . 6 W HB3 . 52114 1 58 . 1 . 1 6 6 TRP HD1 H 1 6.8900 0.007 . . . . . . . 6 W HD1 . 52114 1 59 . 1 . 1 6 6 TRP HE1 H 1 10.5900 0.007 . . . . . . . 6 W HE1 . 52114 1 60 . 1 . 1 6 6 TRP HE3 H 1 7.2600 0.007 . . . . . . . 6 W HE3 . 52114 1 61 . 1 . 1 6 6 TRP HZ2 H 1 7.4200 0.007 . . . . . . . 6 W HZ2 . 52114 1 62 . 1 . 1 6 6 TRP HZ3 H 1 6.8100 0.007 . . . . . . . 6 W HZ3 . 52114 1 63 . 1 . 1 6 6 TRP HH2 H 1 6.9100 0.007 . . . . . . . 6 W HH2 . 52114 1 64 . 1 . 1 6 6 TRP CA C 13 57.2849 0.1 . . . . . . . 6 W CA . 52114 1 65 . 1 . 1 6 6 TRP CB C 13 32.157 0.1 . . . . . . . 6 W CB . 52114 1 66 . 1 . 1 6 6 TRP CD1 C 13 127.6758 0.1 . . . . . . . 6 W CD1 . 52114 1 67 . 1 . 1 6 6 TRP CE3 C 13 120.1031 0.1 . . . . . . . 6 W CE3 . 52114 1 68 . 1 . 1 6 6 TRP CZ2 C 13 115.2441 0.1 . . . . . . . 6 W CZ2 . 52114 1 69 . 1 . 1 6 6 TRP CZ3 C 13 123.7187 0.1 . . . . . . . 6 W CZ3 . 52114 1 70 . 1 . 1 6 6 TRP CH2 C 13 125.0388 0.1 . . . . . . . 6 W CH2 . 52114 1 71 . 1 . 1 6 6 TRP N N 15 118.2842 0.05 . . . . . . . 6 W N . 52114 1 72 . 1 . 1 6 6 TRP NE1 N 15 129.2426 0.05 . . . . . . . 6 W NE1 . 52114 1 73 . 1 . 1 7 7 GLU H H 1 9.5174 0.007 . . . . . . . 7 E HN . 52114 1 74 . 1 . 1 7 7 GLU HA H 1 4.7686 0.007 . . . . . . . 7 E HA . 52114 1 75 . 1 . 1 7 7 GLU HB2 H 1 2.0115 0.007 . . . . . . . 7 E HB2 . 52114 1 76 . 1 . 1 7 7 GLU HB3 H 1 2.0747 0.007 . . . . . . . 7 E HB3 . 52114 1 77 . 1 . 1 7 7 GLU HG2 H 1 2.4450 0.007 . . . . . . . 7 E HG2 . 52114 1 78 . 1 . 1 7 7 GLU HG3 H 1 2.0703 0.007 . . . . . . . 7 E HG3 . 52114 1 79 . 1 . 1 7 7 GLU CA C 13 54.3491 0.1 . . . . . . . 7 E CA . 52114 1 80 . 1 . 1 7 7 GLU CB C 13 34.1964 0.1 . . . . . . . 7 E CB . 52114 1 81 . 1 . 1 7 7 GLU CG C 13 36.1509 0.1 . . . . . . . 7 E CG . 52114 1 82 . 1 . 1 7 7 GLU N N 15 119.8078 0.05 . . . . . . . 7 E N . 52114 1 83 . 1 . 1 8 8 ILE H H 1 8.4116 0.007 . . . . . . . 8 I HN . 52114 1 84 . 1 . 1 8 8 ILE HA H 1 4.1793 0.007 . . . . . . . 8 I HA . 52114 1 85 . 1 . 1 8 8 ILE HB H 1 1.4870 0.007 . . . . . . . 8 I HB . 52114 1 86 . 1 . 1 8 8 ILE HG12 H 1 1.4900 0.007 . . . . . . . 8 I HG12 . 52114 1 87 . 1 . 1 8 8 ILE HG13 H 1 1.4901 0.007 . . . . . . . 8 I HG13 . 52114 1 88 . 1 . 1 8 8 ILE HG21 H 1 0.6289 0.007 . . . . . . . 8 I HG2# . 52114 1 89 . 1 . 1 8 8 ILE HG22 H 1 0.6289 0.007 . . . . . . . 8 I HG2# . 52114 1 90 . 1 . 1 8 8 ILE HG23 H 1 0.6289 0.007 . . . . . . . 8 I HG2# . 52114 1 91 . 1 . 1 8 8 ILE HD11 H 1 0.8235 0.007 . . . . . . . 8 I HD1# . 52114 1 92 . 1 . 1 8 8 ILE HD12 H 1 0.8235 0.007 . . . . . . . 8 I HD1# . 52114 1 93 . 1 . 1 8 8 ILE HD13 H 1 0.8235 0.007 . . . . . . . 8 I HD1# . 52114 1 94 . 1 . 1 8 8 ILE CA C 13 61.37 0.1 . . . . . . . 8 I CA . 52114 1 95 . 1 . 1 8 8 ILE CB C 13 39.3198 0.1 . . . . . . . 8 I CB . 52114 1 96 . 1 . 1 8 8 ILE CG1 C 13 29.187 0.1 . . . . . . . 8 I CG1 . 52114 1 97 . 1 . 1 8 8 ILE CG2 C 13 17.3789 0.1 . . . . . . . 8 I CG2 . 52114 1 98 . 1 . 1 8 8 ILE CD1 C 13 13.6736 0.1 . . . . . . . 8 I CD1 . 52114 1 99 . 1 . 1 8 8 ILE N N 15 120.9799 0.05 . . . . . . . 8 I N . 52114 1 100 . 1 . 1 9 9 ARG H H 1 8.4497 0.007 . . . . . . . 9 R HN . 52114 1 101 . 1 . 1 9 9 ARG HA H 1 4.2064 0.007 . . . . . . . 9 R HA . 52114 1 102 . 1 . 1 9 9 ARG HB2 H 1 -0.2425 0.007 . . . . . . . 9 R HB2 . 52114 1 103 . 1 . 1 9 9 ARG HB3 H 1 1.0052 0.007 . . . . . . . 9 R HB3 . 52114 1 104 . 1 . 1 9 9 ARG HG2 H 1 1.0644 0.007 . . . . . . . 9 R HG2 . 52114 1 105 . 1 . 1 9 9 ARG HG3 H 1 1.1963 0.007 . . . . . . . 9 R HG3 . 52114 1 106 . 1 . 1 9 9 ARG HD2 H 1 2.5140 0.007 . . . . . . . 9 R HD2 . 52114 1 107 . 1 . 1 9 9 ARG HD3 H 1 2.8490 0.007 . . . . . . . 9 R HD3 . 52114 1 108 . 1 . 1 9 9 ARG HE H 1 6.9244 0.007 . . . . . . . 9 R HE . 52114 1 109 . 1 . 1 9 9 ARG CA C 13 53.8672 0.1 . . . . . . . 9 R CA . 52114 1 110 . 1 . 1 9 9 ARG CB C 13 33.6332 0.1 . . . . . . . 9 R CB . 52114 1 111 . 1 . 1 9 9 ARG CG C 13 27.943 0.1 . . . . . . . 9 R CG . 52114 1 112 . 1 . 1 9 9 ARG CD C 13 43.4571 0.1 . . . . . . . 9 R CD . 52114 1 113 . 1 . 1 9 9 ARG N N 15 127.4259 0.05 . . . . . . . 9 R N . 52114 1 114 . 1 . 1 10 10 ILE H H 1 7.8142 0.007 . . . . . . . 10 I HN . 52114 1 115 . 1 . 1 10 10 ILE HA H 1 4.4537 0.007 . . . . . . . 10 I HA . 52114 1 116 . 1 . 1 10 10 ILE HB H 1 1.4473 0.007 . . . . . . . 10 I HB . 52114 1 117 . 1 . 1 10 10 ILE HG12 H 1 1.1910 0.007 . . . . . . . 10 I HG12 . 52114 1 118 . 1 . 1 10 10 ILE HG13 H 1 1.1911 0.007 . . . . . . . 10 I HG13 . 52114 1 119 . 1 . 1 10 10 ILE HG21 H 1 0.5748 0.007 . . . . . . . 10 I HG2# . 52114 1 120 . 1 . 1 10 10 ILE HG22 H 1 0.5748 0.007 . . . . . . . 10 I HG2# . 52114 1 121 . 1 . 1 10 10 ILE HG23 H 1 0.5748 0.007 . . . . . . . 10 I HG2# . 52114 1 122 . 1 . 1 10 10 ILE HD11 H 1 0.6161 0.007 . . . . . . . 10 I HD1# . 52114 1 123 . 1 . 1 10 10 ILE HD12 H 1 0.6161 0.007 . . . . . . . 10 I HD1# . 52114 1 124 . 1 . 1 10 10 ILE HD13 H 1 0.6161 0.007 . . . . . . . 10 I HD1# . 52114 1 125 . 1 . 1 10 10 ILE CA C 13 59.0356 0.1 . . . . . . . 10 I CA . 52114 1 126 . 1 . 1 10 10 ILE CB C 13 39.9889 0.1 . . . . . . . 10 I CB . 52114 1 127 . 1 . 1 10 10 ILE CG1 C 13 27.6501 0.1 . . . . . . . 10 I CG1 . 52114 1 128 . 1 . 1 10 10 ILE CG2 C 13 17.2951 0.1 . . . . . . . 10 I CG2 . 52114 1 129 . 1 . 1 10 10 ILE CD1 C 13 12.6204 0.1 . . . . . . . 10 I CD1 . 52114 1 130 . 1 . 1 10 10 ILE N N 15 116.5848 0.05 . . . . . . . 10 I N . 52114 1 131 . 1 . 1 11 11 GLU H H 1 8.0430 0.007 . . . . . . . 11 E HN . 52114 1 132 . 1 . 1 11 11 GLU HA H 1 4.4051 0.007 . . . . . . . 11 E HA . 52114 1 133 . 1 . 1 11 11 GLU HB2 H 1 1.7495 0.007 . . . . . . . 11 E HB2 . 52114 1 134 . 1 . 1 11 11 GLU HB3 H 1 1.6861 0.007 . . . . . . . 11 E HB3 . 52114 1 135 . 1 . 1 11 11 GLU HG2 H 1 2.0703 0.007 . . . . . . . 11 E HG2 . 52114 1 136 . 1 . 1 11 11 GLU HG3 H 1 2.0704 0.007 . . . . . . . 11 E HG3 . 52114 1 137 . 1 . 1 11 11 GLU CA C 13 54.6899 0.1 . . . . . . . 11 E CA . 52114 1 138 . 1 . 1 11 11 GLU CB C 13 31.229 0.1 . . . . . . . 11 E CB . 52114 1 139 . 1 . 1 11 11 GLU CG C 13 35.9646 0.1 . . . . . . . 11 E CG . 52114 1 140 . 1 . 1 11 11 GLU N N 15 120.6869 0.05 . . . . . . . 11 E N . 52114 1 141 . 1 . 1 12 12 SER H H 1 8.8056 0.007 . . . . . . . 12 S HN . 52114 1 142 . 1 . 1 12 12 SER HA H 1 4.0512 0.007 . . . . . . . 12 S HA . 52114 1 143 . 1 . 1 12 12 SER HB2 H 1 3.8100 0.007 . . . . . . . 12 S HB2 . 52114 1 144 . 1 . 1 12 12 SER HB3 H 1 3.8101 0.007 . . . . . . . 12 S HB3 . 52114 1 145 . 1 . 1 12 12 SER CA C 13 60.5288 0.1 . . . . . . . 12 S CA . 52114 1 146 . 1 . 1 12 12 SER CB C 13 62.9112 0.1 . . . . . . . 12 S CB . 52114 1 147 . 1 . 1 12 12 SER N N 15 124.2029 0.05 . . . . . . . 12 S N . 52114 1 148 . 1 . 1 13 13 GLY H H 1 8.8565 0.007 . . . . . . . 13 G HN . 52114 1 149 . 1 . 1 13 13 GLY HA2 H 1 3.5620 0.007 . . . . . . . 13 G HA1 . 52114 1 150 . 1 . 1 13 13 GLY HA3 H 1 4.1733 0.007 . . . . . . . 13 G HA2 . 52114 1 151 . 1 . 1 13 13 GLY CA C 13 46.6041 0.1 . . . . . . . 13 G CA . 52114 1 152 . 1 . 1 13 13 GLY N N 15 113.0102 0.05 . . . . . . . 13 G N . 52114 1 153 . 1 . 1 14 14 SER H H 1 7.8904 0.007 . . . . . . . 14 S HN . 52114 1 154 . 1 . 1 14 14 SER HA H 1 4.3436 0.007 . . . . . . . 14 S HA . 52114 1 155 . 1 . 1 14 14 SER HB2 H 1 3.8100 0.007 . . . . . . . 14 S HB2 . 52114 1 156 . 1 . 1 14 14 SER HB3 H 1 3.8101 0.007 . . . . . . . 14 S HB3 . 52114 1 157 . 1 . 1 14 14 SER CA C 13 58.7566 0.1 . . . . . . . 14 S CA . 52114 1 158 . 1 . 1 14 14 SER CB C 13 64.4866 0.1 . . . . . . . 14 S CB . 52114 1 159 . 1 . 1 14 14 SER N N 15 115.2956 0.05 . . . . . . . 14 S N . 52114 1 160 . 1 . 1 15 15 GLY H H 1 8.1447 0.007 . . . . . . . 15 G HN . 52114 1 161 . 1 . 1 15 15 GLY HA2 H 1 3.5942 0.007 . . . . . . . 15 G HA1 . 52114 1 162 . 1 . 1 15 15 GLY HA3 H 1 4.0228 0.007 . . . . . . . 15 G HA2 . 52114 1 163 . 1 . 1 15 15 GLY CA C 13 45.9226 0.1 . . . . . . . 15 G CA . 52114 1 164 . 1 . 1 15 15 GLY N N 15 111.428 0.05 . . . . . . . 15 G N . 52114 1 165 . 1 . 1 16 16 ARG H H 1 8.0303 0.007 . . . . . . . 16 R HN . 52114 1 166 . 1 . 1 16 16 ARG HA H 1 4.1578 0.007 . . . . . . . 16 R HA . 52114 1 167 . 1 . 1 16 16 ARG HB2 H 1 1.9746 0.007 . . . . . . . 16 R HB2 . 52114 1 168 . 1 . 1 16 16 ARG HB3 H 1 1.9747 0.007 . . . . . . . 16 R HB3 . 52114 1 169 . 1 . 1 16 16 ARG HG2 H 1 1.7400 0.007 . . . . . . . 16 R HG2 . 52114 1 170 . 1 . 1 16 16 ARG HG3 H 1 1.7401 0.007 . . . . . . . 16 R HG3 . 52114 1 171 . 1 . 1 16 16 ARG HD2 H 1 2.8593 0.007 . . . . . . . 16 R HD2 . 52114 1 172 . 1 . 1 16 16 ARG HD3 H 1 2.9328 0.007 . . . . . . . 16 R HD3 . 52114 1 173 . 1 . 1 16 16 ARG HE H 1 6.8481 0.007 . . . . . . . 16 R HE . 52114 1 174 . 1 . 1 16 16 ARG CA C 13 57.2849 0.1 . . . . . . . 16 R CA . 52114 1 175 . 1 . 1 16 16 ARG CB C 13 32.1558 0.1 . . . . . . . 16 R CB . 52114 1 176 . 1 . 1 16 16 ARG CG C 13 27.3084 0.1 . . . . . . . 16 R CG . 52114 1 177 . 1 . 1 16 16 ARG CD C 13 43.7182 0.1 . . . . . . . 16 R CD . 52114 1 178 . 1 . 1 16 16 ARG N N 15 120.1008 0.05 . . . . . . . 16 R N . 52114 1 179 . 1 . 1 17 17 ILE H H 1 8.1828 0.007 . . . . . . . 17 I HN . 52114 1 180 . 1 . 1 17 17 ILE HA H 1 4.5223 0.007 . . . . . . . 17 I HA . 52114 1 181 . 1 . 1 17 17 ILE HB H 1 1.5781 0.007 . . . . . . . 17 I HB . 52114 1 182 . 1 . 1 17 17 ILE HG12 H 1 1.4800 0.007 . . . . . . . 17 I HG12 . 52114 1 183 . 1 . 1 17 17 ILE HG13 H 1 1.0000 0.007 . . . . . . . 17 I HG13 . 52114 1 184 . 1 . 1 17 17 ILE HG21 H 1 0.5228 0.007 . . . . . . . 17 I HG2# . 52114 1 185 . 1 . 1 17 17 ILE HG22 H 1 0.5228 0.007 . . . . . . . 17 I HG2# . 52114 1 186 . 1 . 1 17 17 ILE HG23 H 1 0.5228 0.007 . . . . . . . 17 I HG2# . 52114 1 187 . 1 . 1 17 17 ILE HD11 H 1 0.7203 0.007 . . . . . . . 17 I HD1# . 52114 1 188 . 1 . 1 17 17 ILE HD12 H 1 0.7203 0.007 . . . . . . . 17 I HD1# . 52114 1 189 . 1 . 1 17 17 ILE HD13 H 1 0.7203 0.007 . . . . . . . 17 I HD1# . 52114 1 190 . 1 . 1 17 17 ILE CA C 13 60.8048 0.1 . . . . . . . 17 I CA . 52114 1 191 . 1 . 1 17 17 ILE CB C 13 39.2676 0.1 . . . . . . . 17 I CB . 52114 1 192 . 1 . 1 17 17 ILE CG1 C 13 28.177 0.1 . . . . . . . 17 I CG1 . 52114 1 193 . 1 . 1 17 17 ILE CG2 C 13 17.7383 0.1 . . . . . . . 17 I CG2 . 52114 1 194 . 1 . 1 17 17 ILE CD1 C 13 13.3077 0.1 . . . . . . . 17 I CD1 . 52114 1 195 . 1 . 1 17 17 ILE N N 15 123.0895 0.05 . . . . . . . 17 I N . 52114 1 196 . 1 . 1 18 18 TYR H H 1 8.5895 0.007 . . . . . . . 18 Y HN . 52114 1 197 . 1 . 1 18 18 TYR HA H 1 4.3522 0.007 . . . . . . . 18 Y HA . 52114 1 198 . 1 . 1 18 18 TYR HB2 H 1 2.0938 0.007 . . . . . . . 18 Y HB2 . 52114 1 199 . 1 . 1 18 18 TYR HB3 H 1 2.0939 0.007 . . . . . . . 18 Y HB3 . 52114 1 200 . 1 . 1 18 18 TYR HD1 H 1 6.5939 0.007 . . . . . . . 18 Y HD# . 52114 1 201 . 1 . 1 18 18 TYR HD2 H 1 6.5939 0.007 . . . . . . . 18 Y HD# . 52114 1 202 . 1 . 1 18 18 TYR HE1 H 1 6.1745 0.007 . . . . . . . 18 Y HE# . 52114 1 203 . 1 . 1 18 18 TYR HE2 H 1 6.1745 0.007 . . . . . . . 18 Y HE# . 52114 1 204 . 1 . 1 18 18 TYR CA C 13 55.216 0.1 . . . . . . . 18 Y CA . 52114 1 205 . 1 . 1 18 18 TYR CB C 13 38.4751 0.1 . . . . . . . 18 Y CB . 52114 1 206 . 1 . 1 18 18 TYR CD1 C 13 134.1259 0.1 . . . . . . . 18 Y CD1 . 52114 1 207 . 1 . 1 18 18 TYR CE1 C 13 116.9221 0.1 . . . . . . . 18 Y CE1 . 52114 1 208 . 1 . 1 18 18 TYR N N 15 122.0347 0.05 . . . . . . . 18 Y N . 52114 1 209 . 1 . 1 19 19 TYR H H 1 8.5260 0.007 . . . . . . . 19 Y HN . 52114 1 210 . 1 . 1 19 19 TYR HA H 1 5.1702 0.007 . . . . . . . 19 Y HA . 52114 1 211 . 1 . 1 19 19 TYR HB2 H 1 2.7256 0.007 . . . . . . . 19 Y HB2 . 52114 1 212 . 1 . 1 19 19 TYR HB3 H 1 2.7257 0.007 . . . . . . . 19 Y HB3 . 52114 1 213 . 1 . 1 19 19 TYR HD1 H 1 6.6321 0.007 . . . . . . . 19 Y HD# . 52114 1 214 . 1 . 1 19 19 TYR HD2 H 1 6.6321 0.007 . . . . . . . 19 Y HD# . 52114 1 215 . 1 . 1 19 19 TYR HE1 H 1 6.4795 0.007 . . . . . . . 19 Y HE# . 52114 1 216 . 1 . 1 19 19 TYR HE2 H 1 6.4795 0.007 . . . . . . . 19 Y HE# . 52114 1 217 . 1 . 1 19 19 TYR CA C 13 56.4967 0.1 . . . . . . . 19 Y CA . 52114 1 218 . 1 . 1 19 19 TYR CB C 13 40.6484 0.1 . . . . . . . 19 Y CB . 52114 1 219 . 1 . 1 19 19 TYR CD1 C 13 133.4593 0.1 . . . . . . . 19 Y CD1 . 52114 1 220 . 1 . 1 19 19 TYR CE1 C 13 117.0713 0.1 . . . . . . . 19 Y CE1 . 52114 1 221 . 1 . 1 19 19 TYR N N 15 115.4714 0.05 . . . . . . . 19 Y N . 52114 1 222 . 1 . 1 20 20 TYR H H 1 9.1615 0.007 . . . . . . . 20 Y HN . 52114 1 223 . 1 . 1 20 20 TYR HA H 1 5.5065 0.007 . . . . . . . 20 Y HA . 52114 1 224 . 1 . 1 20 20 TYR HB2 H 1 2.3950 0.007 . . . . . . . 20 Y HB2 . 52114 1 225 . 1 . 1 20 20 TYR HB3 H 1 2.6286 0.007 . . . . . . . 20 Y HB3 . 52114 1 226 . 1 . 1 20 20 TYR HD1 H 1 6.7719 0.007 . . . . . . . 20 Y HD# . 52114 1 227 . 1 . 1 20 20 TYR HD2 H 1 6.7719 0.007 . . . . . . . 20 Y HD# . 52114 1 228 . 1 . 1 20 20 TYR HE1 H 1 6.3524 0.007 . . . . . . . 20 Y HE# . 52114 1 229 . 1 . 1 20 20 TYR HE2 H 1 6.3524 0.007 . . . . . . . 20 Y HE# . 52114 1 230 . 1 . 1 20 20 TYR CA C 13 55.7707 0.1 . . . . . . . 20 Y CA . 52114 1 231 . 1 . 1 20 20 TYR CB C 13 43.2878 0.1 . . . . . . . 20 Y CB . 52114 1 232 . 1 . 1 20 20 TYR CD1 C 13 133.2033 0.1 . . . . . . . 20 Y CD1 . 52114 1 233 . 1 . 1 20 20 TYR CE1 C 13 117.178 0.1 . . . . . . . 20 Y CE1 . 52114 1 234 . 1 . 1 20 20 TYR N N 15 122.9137 0.05 . . . . . . . 20 Y N . 52114 1 235 . 1 . 1 21 21 ASN H H 1 7.9794 0.007 . . . . . . . 21 N HN . 52114 1 236 . 1 . 1 21 21 ASN HA H 1 4.3063 0.007 . . . . . . . 21 N HA . 52114 1 237 . 1 . 1 21 21 ASN HB2 H 1 -0.6766 0.007 . . . . . . . 21 N HB2 . 52114 1 238 . 1 . 1 21 21 ASN HB3 H 1 1.8043 0.007 . . . . . . . 21 N HB3 . 52114 1 239 . 1 . 1 21 21 ASN CA C 13 50.8377 0.1 . . . . . . . 21 N CA . 52114 1 240 . 1 . 1 21 21 ASN CB C 13 37.9845 0.1 . . . . . . . 21 N CB . 52114 1 241 . 1 . 1 21 21 ASN N N 15 128.4807 0.05 . . . . . . . 21 N N . 52114 1 242 . 1 . 1 22 22 SER H H 1 8.2336 0.007 . . . . . . . 22 S HN . 52114 1 243 . 1 . 1 22 22 SER HA H 1 3.7078 0.007 . . . . . . . 22 S HA . 52114 1 244 . 1 . 1 22 22 SER HB2 H 1 3.8892 0.007 . . . . . . . 22 S HB2 . 52114 1 245 . 1 . 1 22 22 SER HB3 H 1 3.7387 0.007 . . . . . . . 22 S HB3 . 52114 1 246 . 1 . 1 22 22 SER CA C 13 59.8247 0.1 . . . . . . . 22 S CA . 52114 1 247 . 1 . 1 22 22 SER CB C 13 63.1468 0.1 . . . . . . . 22 S CB . 52114 1 248 . 1 . 1 22 22 SER N N 15 118.8116 0.05 . . . . . . . 22 S N . 52114 1 249 . 1 . 1 23 23 ILE H H 1 8.1065 0.007 . . . . . . . 23 I HN . 52114 1 250 . 1 . 1 23 23 ILE HA H 1 3.7443 0.007 . . . . . . . 23 I HA . 52114 1 251 . 1 . 1 23 23 ILE HB H 1 1.9043 0.007 . . . . . . . 23 I HB . 52114 1 252 . 1 . 1 23 23 ILE HG12 H 1 1.3658 0.007 . . . . . . . 23 I HG12 . 52114 1 253 . 1 . 1 23 23 ILE HG13 H 1 0.9367 0.007 . . . . . . . 23 I HG13 . 52114 1 254 . 1 . 1 23 23 ILE HG21 H 1 0.6780 0.007 . . . . . . . 23 I HG2# . 52114 1 255 . 1 . 1 23 23 ILE HG22 H 1 0.6780 0.007 . . . . . . . 23 I HG2# . 52114 1 256 . 1 . 1 23 23 ILE HG23 H 1 0.6780 0.007 . . . . . . . 23 I HG2# . 52114 1 257 . 1 . 1 23 23 ILE HD11 H 1 0.6584 0.007 . . . . . . . 23 I HD1# . 52114 1 258 . 1 . 1 23 23 ILE HD12 H 1 0.6584 0.007 . . . . . . . 23 I HD1# . 52114 1 259 . 1 . 1 23 23 ILE HD13 H 1 0.6584 0.007 . . . . . . . 23 I HD1# . 52114 1 260 . 1 . 1 23 23 ILE CA C 13 63.5964 0.1 . . . . . . . 23 I CA . 52114 1 261 . 1 . 1 23 23 ILE CB C 13 37.2682 0.1 . . . . . . . 23 I CB . 52114 1 262 . 1 . 1 23 23 ILE CG1 C 13 27.943 0.1 . . . . . . . 23 I CG1 . 52114 1 263 . 1 . 1 23 23 ILE CG2 C 13 17.0205 0.1 . . . . . . . 23 I CG2 . 52114 1 264 . 1 . 1 23 23 ILE CD1 C 13 12.261 0.1 . . . . . . . 23 I CD1 . 52114 1 265 . 1 . 1 23 23 ILE N N 15 122.9723 0.05 . . . . . . . 23 I N . 52114 1 266 . 1 . 1 24 24 THR H H 1 7.4583 0.007 . . . . . . . 24 T HN . 52114 1 267 . 1 . 1 24 24 THR HA H 1 3.9550 0.007 . . . . . . . 24 T HA . 52114 1 268 . 1 . 1 24 24 THR HB H 1 4.1440 0.007 . . . . . . . 24 T HB . 52114 1 269 . 1 . 1 24 24 THR HG21 H 1 0.8706 0.007 . . . . . . . 24 T HG2# . 52114 1 270 . 1 . 1 24 24 THR HG22 H 1 0.8706 0.007 . . . . . . . 24 T HG2# . 52114 1 271 . 1 . 1 24 24 THR HG23 H 1 0.8706 0.007 . . . . . . . 24 T HG2# . 52114 1 272 . 1 . 1 24 24 THR CA C 13 61.536 0.1 . . . . . . . 24 T CA . 52114 1 273 . 1 . 1 24 24 THR CB C 13 69.1585 0.1 . . . . . . . 24 T CB . 52114 1 274 . 1 . 1 24 24 THR CG2 C 13 21.1438 0.1 . . . . . . . 24 T CG2 . 52114 1 275 . 1 . 1 24 24 THR N N 15 107.6775 0.05 . . . . . . . 24 T N . 52114 1 276 . 1 . 1 25 25 LYS H H 1 7.6998 0.007 . . . . . . . 25 K HN . 52114 1 277 . 1 . 1 25 25 LYS HA H 1 3.5982 0.007 . . . . . . . 25 K HA . 52114 1 278 . 1 . 1 25 25 LYS HB2 H 1 1.8140 0.007 . . . . . . . 25 K HB2 . 52114 1 279 . 1 . 1 25 25 LYS HB3 H 1 2.0539 0.007 . . . . . . . 25 K HB3 . 52114 1 280 . 1 . 1 25 25 LYS HG2 H 1 1.1143 0.007 . . . . . . . 25 K HG2 . 52114 1 281 . 1 . 1 25 25 LYS HG3 H 1 1.1144 0.007 . . . . . . . 25 K HG3 . 52114 1 282 . 1 . 1 25 25 LYS HD2 H 1 1.5000 0.007 . . . . . . . 25 K HD2 . 52114 1 283 . 1 . 1 25 25 LYS HD3 H 1 1.5010 0.007 . . . . . . . 25 K HD3 . 52114 1 284 . 1 . 1 25 25 LYS HE2 H 1 2.8637 0.007 . . . . . . . 25 K HE# . 52114 1 285 . 1 . 1 25 25 LYS HE3 H 1 2.8637 0.007 . . . . . . . 25 K HE# . 52114 1 286 . 1 . 1 25 25 LYS CA C 13 56.9541 0.1 . . . . . . . 25 K CA . 52114 1 287 . 1 . 1 25 25 LYS CB C 13 28.304 0.1 . . . . . . . 25 K CB . 52114 1 288 . 1 . 1 25 25 LYS CG C 13 24.957 0.1 . . . . . . . 25 K CG . 52114 1 289 . 1 . 1 25 25 LYS CD C 13 29.1907 0.1 . . . . . . . 25 K CD . 52114 1 290 . 1 . 1 25 25 LYS CE C 13 42.5105 0.1 . . . . . . . 25 K CE . 52114 1 291 . 1 . 1 25 25 LYS N N 15 117.9912 0.05 . . . . . . . 25 K N . 52114 1 292 . 1 . 1 26 26 THR H H 1 6.8227 0.007 . . . . . . . 26 T HN . 52114 1 293 . 1 . 1 26 26 THR HA H 1 4.4123 0.007 . . . . . . . 26 T HA . 52114 1 294 . 1 . 1 26 26 THR HB H 1 3.6384 0.007 . . . . . . . 26 T HB . 52114 1 295 . 1 . 1 26 26 THR HG21 H 1 1.1399 0.007 . . . . . . . 26 T HG2# . 52114 1 296 . 1 . 1 26 26 THR HG22 H 1 1.1399 0.007 . . . . . . . 26 T HG2# . 52114 1 297 . 1 . 1 26 26 THR HG23 H 1 1.1399 0.007 . . . . . . . 26 T HG2# . 52114 1 298 . 1 . 1 26 26 THR CA C 13 61.5872 0.1 . . . . . . . 26 T CA . 52114 1 299 . 1 . 1 26 26 THR CB C 13 70.8427 0.1 . . . . . . . 26 T CB . 52114 1 300 . 1 . 1 26 26 THR CG2 C 13 21.7564 0.1 . . . . . . . 26 T CG2 . 52114 1 301 . 1 . 1 26 26 THR N N 15 112.5414 0.05 . . . . . . . 26 T N . 52114 1 302 . 1 . 1 27 27 THR H H 1 8.3607 0.007 . . . . . . . 27 T HN . 52114 1 303 . 1 . 1 27 27 THR HA H 1 5.5528 0.007 . . . . . . . 27 T HA . 52114 1 304 . 1 . 1 27 27 THR HB H 1 3.9170 0.007 . . . . . . . 27 T HB . 52114 1 305 . 1 . 1 27 27 THR HG21 H 1 1.0613 0.007 . . . . . . . 27 T HG2# . 52114 1 306 . 1 . 1 27 27 THR HG22 H 1 1.0613 0.007 . . . . . . . 27 T HG2# . 52114 1 307 . 1 . 1 27 27 THR HG23 H 1 1.0613 0.007 . . . . . . . 27 T HG2# . 52114 1 308 . 1 . 1 27 27 THR CA C 13 60.7495 0.1 . . . . . . . 27 T CA . 52114 1 309 . 1 . 1 27 27 THR CB C 13 71.3806 0.1 . . . . . . . 27 T CB . 52114 1 310 . 1 . 1 27 27 THR CG2 C 13 22.4223 0.1 . . . . . . . 27 T CG2 . 52114 1 311 . 1 . 1 27 27 THR N N 15 116.2918 0.05 . . . . . . . 27 T N . 52114 1 312 . 1 . 1 28 28 THR H H 1 9.1361 0.007 . . . . . . . 28 T HN . 52114 1 313 . 1 . 1 28 28 THR HB H 1 4.2220 0.007 . . . . . . . 28 T HB . 52114 1 314 . 1 . 1 28 28 THR HG21 H 1 1.1153 0.007 . . . . . . . 28 T HG2# . 52114 1 315 . 1 . 1 28 28 THR HG22 H 1 1.1153 0.007 . . . . . . . 28 T HG2# . 52114 1 316 . 1 . 1 28 28 THR HG23 H 1 1.1153 0.007 . . . . . . . 28 T HG2# . 52114 1 317 . 1 . 1 28 28 THR CB C 13 70.0067 0.1 . . . . . . . 28 T CB . 52114 1 318 . 1 . 1 28 28 THR CG2 C 13 20.5585 0.1 . . . . . . . 28 T CG2 . 52114 1 319 . 1 . 1 28 28 THR N N 15 117.8154 0.05 . . . . . . . 28 T N . 52114 1 320 . 1 . 1 29 29 TRP H H 1 8.5641 0.007 . . . . . . . 29 W HN . 52114 1 321 . 1 . 1 29 29 TRP HA H 1 4.8149 0.007 . . . . . . . 29 W HA . 52114 1 322 . 1 . 1 29 29 TRP HB2 H 1 3.5807 0.007 . . . . . . . 29 W HB2 . 52114 1 323 . 1 . 1 29 29 TRP HB3 H 1 3.0452 0.007 . . . . . . . 29 W HB3 . 52114 1 324 . 1 . 1 29 29 TRP HD1 H 1 7.2300 0.007 . . . . . . . 29 W HD1 . 52114 1 325 . 1 . 1 29 29 TRP HE1 H 1 9.9000 0.007 . . . . . . . 29 W HE1 . 52114 1 326 . 1 . 1 29 29 TRP HE3 H 1 7.8300 0.007 . . . . . . . 29 W HE3 . 52114 1 327 . 1 . 1 29 29 TRP HZ2 H 1 7.0800 0.007 . . . . . . . 29 W HZ2 . 52114 1 328 . 1 . 1 29 29 TRP HZ3 H 1 6.7400 0.007 . . . . . . . 29 W HZ3 . 52114 1 329 . 1 . 1 29 29 TRP HH2 H 1 6.8100 0.007 . . . . . . . 29 W HH2 . 52114 1 330 . 1 . 1 29 29 TRP CA C 13 58.1917 0.1 . . . . . . . 29 W CA . 52114 1 331 . 1 . 1 29 29 TRP CB C 13 30.0954 0.1 . . . . . . . 29 W CB . 52114 1 332 . 1 . 1 29 29 TRP CD1 C 13 127.196 0.1 . . . . . . . 29 W CD1 . 52114 1 333 . 1 . 1 29 29 TRP CE3 C 13 121.2606 0.1 . . . . . . . 29 W CE3 . 52114 1 334 . 1 . 1 29 29 TRP CZ2 C 13 114.1942 0.1 . . . . . . . 29 W CZ2 . 52114 1 335 . 1 . 1 29 29 TRP CZ3 C 13 122.184 0.1 . . . . . . . 29 W CZ3 . 52114 1 336 . 1 . 1 29 29 TRP CH2 C 13 124.278 0.1 . . . . . . . 29 W CH2 . 52114 1 337 . 1 . 1 29 29 TRP N N 15 124.2615 0.05 . . . . . . . 29 W N . 52114 1 338 . 1 . 1 29 29 TRP NE1 N 15 127.9533 0.05 . . . . . . . 29 W NE1 . 52114 1 339 . 1 . 1 30 30 GLU H H 1 9.5047 0.007 . . . . . . . 30 E HN . 52114 1 340 . 1 . 1 30 30 GLU HA H 1 4.3308 0.007 . . . . . . . 30 E HA . 52114 1 341 . 1 . 1 30 30 GLU HB2 H 1 1.9546 0.007 . . . . . . . 30 E HB2 . 52114 1 342 . 1 . 1 30 30 GLU HB3 H 1 2.4040 0.007 . . . . . . . 30 E HB3 . 52114 1 343 . 1 . 1 30 30 GLU HG2 H 1 2.3069 0.007 . . . . . . . 30 E HG2 . 52114 1 344 . 1 . 1 30 30 GLU HG3 H 1 2.4317 0.007 . . . . . . . 30 E HG3 . 52114 1 345 . 1 . 1 30 30 GLU CA C 13 56.9541 0.1 . . . . . . . 30 E CA . 52114 1 346 . 1 . 1 30 30 GLU CB C 13 30.6994 0.1 . . . . . . . 30 E CB . 52114 1 347 . 1 . 1 30 30 GLU CG C 13 37.341 0.1 . . . . . . . 30 E CG . 52114 1 348 . 1 . 1 30 30 GLU N N 15 131.0006 0.05 . . . . . . . 30 E N . 52114 1 349 . 1 . 1 31 31 ARG H H 1 8.2845 0.007 . . . . . . . 31 R HN . 52114 1 350 . 1 . 1 31 31 ARG HA H 1 2.4625 0.007 . . . . . . . 31 R HA . 52114 1 351 . 1 . 1 31 31 ARG HB2 H 1 1.3002 0.007 . . . . . . . 31 R HB2 . 52114 1 352 . 1 . 1 31 31 ARG HB3 H 1 1.3003 0.007 . . . . . . . 31 R HB3 . 52114 1 353 . 1 . 1 31 31 ARG HG2 H 1 0.8166 0.007 . . . . . . . 31 R HG2 . 52114 1 354 . 1 . 1 31 31 ARG HG3 H 1 1.0770 0.007 . . . . . . . 31 R HG3 . 52114 1 355 . 1 . 1 31 31 ARG HD2 H 1 2.8916 0.007 . . . . . . . 31 R HD2 . 52114 1 356 . 1 . 1 31 31 ARG HD3 H 1 2.8917 0.007 . . . . . . . 31 R HD3 . 52114 1 357 . 1 . 1 31 31 ARG CA C 13 54.2676 0.1 . . . . . . . 31 R CA . 52114 1 358 . 1 . 1 31 31 ARG CB C 13 30.0954 0.1 . . . . . . . 31 R CB . 52114 1 359 . 1 . 1 31 31 ARG CG C 13 26.7244 0.1 . . . . . . . 31 R CG . 52114 1 360 . 1 . 1 31 31 ARG CD C 13 43.3498 0.1 . . . . . . . 31 R CD . 52114 1 361 . 1 . 1 31 31 ARG N N 15 125.8437 0.05 . . . . . . . 31 R N . 52114 1 362 . 1 . 1 32 32 PRO HA H 1 3.8218 0.007 . . . . . . . 32 P HA . 52114 1 363 . 1 . 1 32 32 PRO HB2 H 1 0.8633 0.007 . . . . . . . 32 P HB2 . 52114 1 364 . 1 . 1 32 32 PRO HB3 H 1 0.6973 0.007 . . . . . . . 32 P HB3 . 52114 1 365 . 1 . 1 32 32 PRO HG2 H 1 -0.2010 0.007 . . . . . . . 32 P HG2 . 52114 1 366 . 1 . 1 32 32 PRO HG3 H 1 0.2683 0.007 . . . . . . . 32 P HG3 . 52114 1 367 . 1 . 1 32 32 PRO HD2 H 1 2.3136 0.007 . . . . . . . 32 P HD2 . 52114 1 368 . 1 . 1 32 32 PRO HD3 H 1 2.0190 0.007 . . . . . . . 32 P HD3 . 52114 1 369 . 1 . 1 32 32 PRO CA C 13 62.1079 0.1 . . . . . . . 32 P CA . 52114 1 370 . 1 . 1 32 32 PRO CB C 13 31.5487 0.1 . . . . . . . 32 P CB . 52114 1 371 . 1 . 1 32 32 PRO CG C 13 25.5451 0.1 . . . . . . . 32 P CG . 52114 1 372 . 1 . 1 32 32 PRO CD C 13 50.2377 0.1 . . . . . . . 32 P CD . 52114 1 373 . 1 . 1 33 33 ARG H H 1 8.1065 0.007 . . . . . . . 33 R HN . 52114 1 374 . 1 . 1 33 33 ARG HA H 1 4.1150 0.007 . . . . . . . 33 R HA . 52114 1 375 . 1 . 1 33 33 ARG HB2 H 1 1.5085 0.007 . . . . . . . 33 R HB2 . 52114 1 376 . 1 . 1 33 33 ARG HB3 H 1 1.6723 0.007 . . . . . . . 33 R HB3 . 52114 1 377 . 1 . 1 33 33 ARG HG2 H 1 1.3858 0.007 . . . . . . . 33 R HG2 . 52114 1 378 . 1 . 1 33 33 ARG HG3 H 1 1.3859 0.007 . . . . . . . 33 R HG3 . 52114 1 379 . 1 . 1 33 33 ARG HD2 H 1 2.9989 0.007 . . . . . . . 33 R HD2 . 52114 1 380 . 1 . 1 33 33 ARG HD3 H 1 2.9990 0.007 . . . . . . . 33 R HD3 . 52114 1 381 . 1 . 1 33 33 ARG HE H 1 7.0134 0.007 . . . . . . . 33 R HE . 52114 1 382 . 1 . 1 33 33 ARG CA C 13 55.3851 0.1 . . . . . . . 33 R CA . 52114 1 383 . 1 . 1 33 33 ARG CB C 13 31.7843 0.1 . . . . . . . 33 R CB . 52114 1 384 . 1 . 1 33 33 ARG CG C 13 26.9737 0.1 . . . . . . . 33 R CG . 52114 1 385 . 1 . 1 33 33 ARG CD C 13 43.2165 0.1 . . . . . . . 33 R CD . 52114 1 386 . 1 . 1 33 33 ARG N N 15 119.6906 0.05 . . . . . . . 33 R N . 52114 1 387 . 1 . 1 34 34 LEU H H 1 7.6489 0.007 . . . . . . . 34 L HN . 52114 1 388 . 1 . 1 34 34 LEU HA H 1 4.0025 0.007 . . . . . . . 34 L HA . 52114 1 389 . 1 . 1 34 34 LEU HB2 H 1 1.4047 0.007 . . . . . . . 34 L HB2 . 52114 1 390 . 1 . 1 34 34 LEU HB3 H 1 1.4752 0.007 . . . . . . . 34 L HB3 . 52114 1 391 . 1 . 1 34 34 LEU HG H 1 1.4239 0.007 . . . . . . . 34 L HG . 52114 1 392 . 1 . 1 34 34 LEU HD11 H 1 0.7507 0.007 . . . . . . . 34 L HD1# . 52114 1 393 . 1 . 1 34 34 LEU HD12 H 1 0.7507 0.007 . . . . . . . 34 L HD1# . 52114 1 394 . 1 . 1 34 34 LEU HD13 H 1 0.7507 0.007 . . . . . . . 34 L HD1# . 52114 1 395 . 1 . 1 34 34 LEU HD21 H 1 0.7743 0.007 . . . . . . . 34 L HD2# . 52114 1 396 . 1 . 1 34 34 LEU HD22 H 1 0.7743 0.007 . . . . . . . 34 L HD2# . 52114 1 397 . 1 . 1 34 34 LEU HD23 H 1 0.7743 0.007 . . . . . . . 34 L HD2# . 52114 1 398 . 1 . 1 34 34 LEU CA C 13 56.8029 0.1 . . . . . . . 34 L CA . 52114 1 399 . 1 . 1 34 34 LEU CB C 13 43.7182 0.1 . . . . . . . 34 L CB . 52114 1 400 . 1 . 1 34 34 LEU CG C 13 27.1055 0.1 . . . . . . . 34 L CG . 52114 1 401 . 1 . 1 34 34 LEU CD1 C 13 24.1653 0.1 . . . . . . . 34 L CD1 . 52114 1 402 . 1 . 1 34 34 LEU CD2 C 13 25.0694 0.1 . . . . . . . 34 L CD2 . 52114 1 403 . 1 . 1 34 34 LEU N N 15 126.9571 0.05 . . . . . . . 34 L N . 52114 1 stop_ save_