data_36017 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36017 _Entry.Title ; Solution NMR structure of a new lasso peptide sphaericin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-06 _Entry.Accession_date 2016-06-08 _Entry.Last_release_date 2017-06-08 _Entry.Original_release_date 2017-06-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Hemmi H. . . . 36017 2 S. Kodani S. . . . 36017 3 Y. Inoue Y. . . . 36017 4 M. Suzuki M. . . . 36017 5 H. Dohra H. . . . 36017 6 T. Suzuki T. . . . 36017 7 M. Ohnishi-Kameyama M. . . . 36017 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Structure from MOLMOL' . 36017 'UNKNOWN FUNCTION' . 36017 antibacterial . 36017 'lasso peptide' . 36017 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36017 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 89 36017 '1H chemical shifts' 142 36017 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 . . 2017-06-12 . original BMRB . 36017 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5GVO 'BMRB Entry Tracking System' 36017 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36017 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/ejoc.201601334 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Sphaericin, a Lasso Peptide from the Rare Actinomycete Planomonospora sphaerica ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Org. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 2017 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1434-193X _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 1177 _Citation.Page_last 1183 _Citation.Year 2017 _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 S. Kodani S. . . . 36017 1 2 Y. Inoue Y. . . . 36017 1 3 M. Suzuki M. . . . 36017 1 4 H. Dohra H. . . . 36017 1 5 T. Suzuki T. . . . 36017 1 6 H. Hemmi H. . . . 36017 1 7 M. Ohnishi-Kameyama M. . . . 36017 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36017 _Assembly.ID 1 _Assembly.Name 'Uncharacterized protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36017 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36017 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLPIGWWIERPSGWYFPI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 22-39' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2175.509 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID sphaericin na 36017 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 36017 1 2 2 LEU . 36017 1 3 3 PRO . 36017 1 4 4 ILE . 36017 1 5 5 GLY . 36017 1 6 6 TRP . 36017 1 7 7 TRP . 36017 1 8 8 ILE . 36017 1 9 9 GLU . 36017 1 10 10 ARG . 36017 1 11 11 PRO . 36017 1 12 12 SER . 36017 1 13 13 GLY . 36017 1 14 14 TRP . 36017 1 15 15 TYR . 36017 1 16 16 PHE . 36017 1 17 17 PRO . 36017 1 18 18 ILE . 36017 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 36017 1 . LEU 2 2 36017 1 . PRO 3 3 36017 1 . ILE 4 4 36017 1 . GLY 5 5 36017 1 . TRP 6 6 36017 1 . TRP 7 7 36017 1 . ILE 8 8 36017 1 . GLU 9 9 36017 1 . ARG 10 10 36017 1 . PRO 11 11 36017 1 . SER 12 12 36017 1 . GLY 13 13 36017 1 . TRP 14 14 36017 1 . TYR 15 15 36017 1 . PHE 16 16 36017 1 . PRO 17 17 36017 1 . ILE 18 18 36017 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36017 _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 . 161355 organism . 'Planomonospora sphaerica' 'Planomonospora sphaerica' . . Bacteria . Planomonospora sphaerica . . . . . . . . . . . . . 36017 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36017 _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' . . . . . . . . . . . . . . . . 36017 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36017 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mg/mL NA-C,H peptide, DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 peptide NA-C,H . . 1 $entity_1 . protein 10 . . mg/mL . . . . 36017 1 2 DMSO-d6 'natural abundance' . . . . . . 100 . . % . . . . 36017 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 36017 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 36017 1 temperature 298 . K 36017 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36017 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36017 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36017 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36017 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36017 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36017 2 'peak picking' 36017 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36017 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36017 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36017 3 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 36017 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 36017 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36017 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 36017 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 36017 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 36017 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36017 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36017 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36017 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36017 1 5 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 36017 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36017 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36017 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 36017 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DMSO-d6 'methyl carbons' . . . . ppm 39.5 internal direct 1 . . . . . 36017 1 H 1 DMSO-d6 'methyl protons' . . . . ppm 2.49 internal direct 1 . . . . . 36017 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 36017 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' 1 $sample_1 isotropic 36017 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36017 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 36017 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36017 1 5 '2D 1H-13C HMBC' 1 $sample_1 isotropic 36017 1 6 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36017 1 7 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36017 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 7.82 . . 1 . . . A 1 GLY H . 36017 1 2 . 1 1 1 1 GLY HA2 H 1 4.43 . . 2 . . . A 1 GLY HA2 . 36017 1 3 . 1 1 1 1 GLY HA3 H 1 3.16 . . 2 . . . A 1 GLY HA3 . 36017 1 4 . 1 1 1 1 GLY CA C 13 42.4 . . 1 . . . A 1 GLY CA . 36017 1 5 . 1 1 2 2 LEU H H 1 8.93 . . 1 . . . A 2 LEU H . 36017 1 6 . 1 1 2 2 LEU HA H 1 5.12 . . 1 . . . A 2 LEU HA . 36017 1 7 . 1 1 2 2 LEU HB2 H 1 2.75 . . 1 . . . A 2 LEU HB2 . 36017 1 8 . 1 1 2 2 LEU HB3 H 1 2.75 . . 1 . . . A 2 LEU HB3 . 36017 1 9 . 1 1 2 2 LEU HG H 1 1.43 . . 1 . . . A 2 LEU HG . 36017 1 10 . 1 1 2 2 LEU HD11 H 1 1.04 . . 2 . . . A 2 LEU HD11 . 36017 1 11 . 1 1 2 2 LEU HD12 H 1 1.04 . . 2 . . . A 2 LEU HD12 . 36017 1 12 . 1 1 2 2 LEU HD13 H 1 1.04 . . 2 . . . A 2 LEU HD13 . 36017 1 13 . 1 1 2 2 LEU HD21 H 1 1.20 . . 2 . . . A 2 LEU HD21 . 36017 1 14 . 1 1 2 2 LEU HD22 H 1 1.20 . . 2 . . . A 2 LEU HD22 . 36017 1 15 . 1 1 2 2 LEU HD23 H 1 1.20 . . 2 . . . A 2 LEU HD23 . 36017 1 16 . 1 1 2 2 LEU CA C 13 48.7 . . 1 . . . A 2 LEU CA . 36017 1 17 . 1 1 2 2 LEU CB C 13 40.3 . . 1 . . . A 2 LEU CB . 36017 1 18 . 1 1 2 2 LEU CG C 13 24.6 . . 1 . . . A 2 LEU CG . 36017 1 19 . 1 1 2 2 LEU CD1 C 13 21.8 . . 2 . . . A 2 LEU CD1 . 36017 1 20 . 1 1 2 2 LEU CD2 C 13 23.7 . . 2 . . . A 2 LEU CD2 . 36017 1 21 . 1 1 3 3 PRO HA H 1 4.68 . . 1 . . . A 3 PRO HA . 36017 1 22 . 1 1 3 3 PRO HB2 H 1 2.21 . . 2 . . . A 3 PRO HB2 . 36017 1 23 . 1 1 3 3 PRO HB3 H 1 2.01 . . 2 . . . A 3 PRO HB3 . 36017 1 24 . 1 1 3 3 PRO HG2 H 1 2.07 . . 2 . . . A 3 PRO HG2 . 36017 1 25 . 1 1 3 3 PRO HG3 H 1 1.86 . . 2 . . . A 3 PRO HG3 . 36017 1 26 . 1 1 3 3 PRO HD2 H 1 3.73 . . 1 . . . A 3 PRO HD2 . 36017 1 27 . 1 1 3 3 PRO HD3 H 1 3.73 . . 1 . . . A 3 PRO HD3 . 36017 1 28 . 1 1 3 3 PRO CA C 13 60.5 . . 1 . . . A 3 PRO CA . 36017 1 29 . 1 1 3 3 PRO CB C 13 29.2 . . 1 . . . A 3 PRO CB . 36017 1 30 . 1 1 3 3 PRO CG C 13 24.5 . . 1 . . . A 3 PRO CG . 36017 1 31 . 1 1 3 3 PRO CD C 13 46.8 . . 1 . . . A 3 PRO CD . 36017 1 32 . 1 1 4 4 ILE H H 1 6.64 . . 1 . . . A 4 ILE H . 36017 1 33 . 1 1 4 4 ILE HA H 1 4.25 . . 1 . . . A 4 ILE HA . 36017 1 34 . 1 1 4 4 ILE HB H 1 1.59 . . 1 . . . A 4 ILE HB . 36017 1 35 . 1 1 4 4 ILE HG12 H 1 0.87 . . 2 . . . A 4 ILE HG12 . 36017 1 36 . 1 1 4 4 ILE HG13 H 1 0.84 . . 2 . . . A 4 ILE HG13 . 36017 1 37 . 1 1 4 4 ILE HG21 H 1 0.84 . . 1 . . . A 4 ILE HG21 . 36017 1 38 . 1 1 4 4 ILE HG22 H 1 0.84 . . 1 . . . A 4 ILE HG22 . 36017 1 39 . 1 1 4 4 ILE HG23 H 1 0.84 . . 1 . . . A 4 ILE HG23 . 36017 1 40 . 1 1 4 4 ILE HD11 H 1 0.74 . . 1 . . . A 4 ILE HD11 . 36017 1 41 . 1 1 4 4 ILE HD12 H 1 0.74 . . 1 . . . A 4 ILE HD12 . 36017 1 42 . 1 1 4 4 ILE HD13 H 1 0.74 . . 1 . . . A 4 ILE HD13 . 36017 1 43 . 1 1 4 4 ILE CA C 13 54.6 . . 1 . . . A 4 ILE CA . 36017 1 44 . 1 1 4 4 ILE CB C 13 39.2 . . 1 . . . A 4 ILE CB . 36017 1 45 . 1 1 4 4 ILE CG1 C 13 22.7 . . 1 . . . A 4 ILE CG1 . 36017 1 46 . 1 1 4 4 ILE CG2 C 13 15.7 . . 1 . . . A 4 ILE CG2 . 36017 1 47 . 1 1 4 4 ILE CD1 C 13 11.4 . . 1 . . . A 4 ILE CD1 . 36017 1 48 . 1 1 5 5 GLY H H 1 7.28 . . 1 . . . A 5 GLY H . 36017 1 49 . 1 1 5 5 GLY HA2 H 1 1.48 . . 2 . . . A 5 GLY HA2 . 36017 1 50 . 1 1 5 5 GLY HA3 H 1 3.39 . . 2 . . . A 5 GLY HA3 . 36017 1 51 . 1 1 5 5 GLY CA C 13 40.5 . . 1 . . . A 5 GLY CA . 36017 1 52 . 1 1 6 6 TRP H H 1 6.78 . . 1 . . . A 6 TRP H . 36017 1 53 . 1 1 6 6 TRP HA H 1 4.63 . . 1 . . . A 6 TRP HA . 36017 1 54 . 1 1 6 6 TRP HB2 H 1 2.91 . . 2 . . . A 6 TRP HB2 . 36017 1 55 . 1 1 6 6 TRP HB3 H 1 2.65 . . 2 . . . A 6 TRP HB3 . 36017 1 56 . 1 1 6 6 TRP HD1 H 1 6.76 . . 1 . . . A 6 TRP HD1 . 36017 1 57 . 1 1 6 6 TRP HE1 H 1 10.93 . . 1 . . . A 6 TRP HE1 . 36017 1 58 . 1 1 6 6 TRP HE3 H 1 7.34 . . 1 . . . A 6 TRP HE3 . 36017 1 59 . 1 1 6 6 TRP HZ2 H 1 7.34 . . 1 . . . A 6 TRP HZ2 . 36017 1 60 . 1 1 6 6 TRP HZ3 H 1 6.97 . . 1 . . . A 6 TRP HZ3 . 36017 1 61 . 1 1 6 6 TRP HH2 H 1 7.07 . . 1 . . . A 6 TRP HH2 . 36017 1 62 . 1 1 6 6 TRP CA C 13 53.4 . . 1 . . . A 6 TRP CA . 36017 1 63 . 1 1 6 6 TRP CB C 13 29.4 . . 1 . . . A 6 TRP CB . 36017 1 64 . 1 1 6 6 TRP CD1 C 13 122.9 . . 1 . . . A 6 TRP CD1 . 36017 1 65 . 1 1 6 6 TRP CD2 C 13 127.7 . . 1 . . . A 6 TRP CD2 . 36017 1 66 . 1 1 6 6 TRP CE2 C 13 135.6 . . 1 . . . A 6 TRP CE2 . 36017 1 67 . 1 1 6 6 TRP CE3 C 13 118.7 . . 1 . . . A 6 TRP CE3 . 36017 1 68 . 1 1 6 6 TRP CZ2 C 13 110.9 . . 1 . . . A 6 TRP CZ2 . 36017 1 69 . 1 1 6 6 TRP CZ3 C 13 118.1 . . 1 . . . A 6 TRP CZ3 . 36017 1 70 . 1 1 6 6 TRP CH2 C 13 119.9 . . 1 . . . A 6 TRP CH2 . 36017 1 71 . 1 1 7 7 TRP H H 1 7.75 . . 1 . . . A 7 TRP H . 36017 1 72 . 1 1 7 7 TRP HA H 1 5.18 . . 1 . . . A 7 TRP HA . 36017 1 73 . 1 1 7 7 TRP HB2 H 1 2.97 . . 2 . . . A 7 TRP HB2 . 36017 1 74 . 1 1 7 7 TRP HB3 H 1 2.31 . . 2 . . . A 7 TRP HB3 . 36017 1 75 . 1 1 7 7 TRP HD1 H 1 7.32 . . 1 . . . A 7 TRP HD1 . 36017 1 76 . 1 1 7 7 TRP HE1 H 1 10.73 . . 1 . . . A 7 TRP HE1 . 36017 1 77 . 1 1 7 7 TRP HE3 H 1 7.78 . . 1 . . . A 7 TRP HE3 . 36017 1 78 . 1 1 7 7 TRP HZ2 H 1 7.34 . . 1 . . . A 7 TRP HZ2 . 36017 1 79 . 1 1 7 7 TRP HZ3 H 1 7.01 . . 1 . . . A 7 TRP HZ3 . 36017 1 80 . 1 1 7 7 TRP HH2 H 1 7.09 . . 1 . . . A 7 TRP HH2 . 36017 1 81 . 1 1 7 7 TRP CA C 13 50.7 . . 1 . . . A 7 TRP CA . 36017 1 82 . 1 1 7 7 TRP CB C 13 30.5 . . 1 . . . A 7 TRP CB . 36017 1 83 . 1 1 7 7 TRP CD1 C 13 122.1 . . 1 . . . A 7 TRP CD1 . 36017 1 84 . 1 1 7 7 TRP CD2 C 13 127.0 . . 1 . . . A 7 TRP CD2 . 36017 1 85 . 1 1 7 7 TRP CE2 C 13 136.3 . . 1 . . . A 7 TRP CE2 . 36017 1 86 . 1 1 7 7 TRP CE3 C 13 117.7 . . 1 . . . A 7 TRP CE3 . 36017 1 87 . 1 1 7 7 TRP CZ2 C 13 111.6 . . 1 . . . A 7 TRP CZ2 . 36017 1 88 . 1 1 7 7 TRP CZ3 C 13 118.6 . . 1 . . . A 7 TRP CZ3 . 36017 1 89 . 1 1 7 7 TRP CH2 C 13 121.3 . . 1 . . . A 7 TRP CH2 . 36017 1 90 . 1 1 8 8 ILE H H 1 8.41 . . 1 . . . A 8 ILE H . 36017 1 91 . 1 1 8 8 ILE HA H 1 3.98 . . 1 . . . A 8 ILE HA . 36017 1 92 . 1 1 8 8 ILE HB H 1 1.41 . . 1 . . . A 8 ILE HB . 36017 1 93 . 1 1 8 8 ILE HG12 H 1 1.41 . . 2 . . . A 8 ILE HG12 . 36017 1 94 . 1 1 8 8 ILE HG13 H 1 1.34 . . 2 . . . A 8 ILE HG13 . 36017 1 95 . 1 1 8 8 ILE HG21 H 1 0.55 . . 1 . . . A 8 ILE HG21 . 36017 1 96 . 1 1 8 8 ILE HG22 H 1 0.55 . . 1 . . . A 8 ILE HG22 . 36017 1 97 . 1 1 8 8 ILE HG23 H 1 0.55 . . 1 . . . A 8 ILE HG23 . 36017 1 98 . 1 1 8 8 ILE HD11 H 1 0.61 . . 1 . . . A 8 ILE HD11 . 36017 1 99 . 1 1 8 8 ILE HD12 H 1 0.61 . . 1 . . . A 8 ILE HD12 . 36017 1 100 . 1 1 8 8 ILE HD13 H 1 0.61 . . 1 . . . A 8 ILE HD13 . 36017 1 101 . 1 1 8 8 ILE CA C 13 59.3 . . 1 . . . A 8 ILE CA . 36017 1 102 . 1 1 8 8 ILE CB C 13 36.1 . . 1 . . . A 8 ILE CB . 36017 1 103 . 1 1 8 8 ILE CG1 C 13 24.3 . . 1 . . . A 8 ILE CG1 . 36017 1 104 . 1 1 8 8 ILE CG2 C 13 15.5 . . 1 . . . A 8 ILE CG2 . 36017 1 105 . 1 1 8 8 ILE CD1 C 13 11.7 . . 1 . . . A 8 ILE CD1 . 36017 1 106 . 1 1 9 9 GLU H H 1 7.56 . . 1 . . . A 9 GLU H . 36017 1 107 . 1 1 9 9 GLU HA H 1 4.62 . . 1 . . . A 9 GLU HA . 36017 1 108 . 1 1 9 9 GLU HB2 H 1 1.70 . . 2 . . . A 9 GLU HB2 . 36017 1 109 . 1 1 9 9 GLU HB3 H 1 1.54 . . 2 . . . A 9 GLU HB3 . 36017 1 110 . 1 1 9 9 GLU HG2 H 1 1.81 . . 2 . . . A 9 GLU HG2 . 36017 1 111 . 1 1 9 9 GLU HG3 H 1 1.71 . . 2 . . . A 9 GLU HG3 . 36017 1 112 . 1 1 9 9 GLU CA C 13 49.2 . . 1 . . . A 9 GLU CA . 36017 1 113 . 1 1 9 9 GLU CB C 13 27.8 . . 1 . . . A 9 GLU CB . 36017 1 114 . 1 1 9 9 GLU CG C 13 30.4 . . 1 . . . A 9 GLU CG . 36017 1 115 . 1 1 10 10 ARG H H 1 7.93 . . 1 . . . A 10 ARG H . 36017 1 116 . 1 1 10 10 ARG HA H 1 4.22 . . 1 . . . A 10 ARG HA . 36017 1 117 . 1 1 10 10 ARG HB2 H 1 1.48 . . 2 . . . A 10 ARG HB2 . 36017 1 118 . 1 1 10 10 ARG HB3 H 1 1.35 . . 2 . . . A 10 ARG HB3 . 36017 1 119 . 1 1 10 10 ARG HG2 H 1 1.42 . . 2 . . . A 10 ARG HG2 . 36017 1 120 . 1 1 10 10 ARG HG3 H 1 1.28 . . 2 . . . A 10 ARG HG3 . 36017 1 121 . 1 1 10 10 ARG HD2 H 1 3.00 . . 1 . . . A 10 ARG HD2 . 36017 1 122 . 1 1 10 10 ARG HD3 H 1 3.00 . . 1 . . . A 10 ARG HD3 . 36017 1 123 . 1 1 10 10 ARG HE H 1 7.45 . . 1 . . . A 10 ARG HE . 36017 1 124 . 1 1 10 10 ARG CA C 13 49.5 . . 1 . . . A 10 ARG CA . 36017 1 125 . 1 1 10 10 ARG CB C 13 28.1 . . 1 . . . A 10 ARG CB . 36017 1 126 . 1 1 10 10 ARG CG C 13 25.0 . . 1 . . . A 10 ARG CG . 36017 1 127 . 1 1 10 10 ARG CD C 13 40.5 . . 1 . . . A 10 ARG CD . 36017 1 128 . 1 1 10 10 ARG CZ C 13 156.5 . . 1 . . . A 10 ARG CZ . 36017 1 129 . 1 1 11 11 PRO HA H 1 4.27 . . 1 . . . A 11 PRO HA . 36017 1 130 . 1 1 11 11 PRO HB2 H 1 2.08 . . 2 . . . A 11 PRO HB2 . 36017 1 131 . 1 1 11 11 PRO HB3 H 1 1.98 . . 2 . . . A 11 PRO HB3 . 36017 1 132 . 1 1 11 11 PRO HG2 H 1 1.78 . . 1 . . . A 11 PRO HG2 . 36017 1 133 . 1 1 11 11 PRO HG3 H 1 1.78 . . 1 . . . A 11 PRO HG3 . 36017 1 134 . 1 1 11 11 PRO HD2 H 1 3.31 . . 1 . . . A 11 PRO HD2 . 36017 1 135 . 1 1 11 11 PRO HD3 H 1 3.31 . . 1 . . . A 11 PRO HD3 . 36017 1 136 . 1 1 11 11 PRO CA C 13 60.7 . . 1 . . . A 11 PRO CA . 36017 1 137 . 1 1 11 11 PRO CB C 13 31.6 . . 1 . . . A 11 PRO CB . 36017 1 138 . 1 1 11 11 PRO CG C 13 21.6 . . 1 . . . A 11 PRO CG . 36017 1 139 . 1 1 11 11 PRO CD C 13 46.1 . . 1 . . . A 11 PRO CD . 36017 1 140 . 1 1 12 12 SER H H 1 6.59 . . 1 . . . A 12 SER H . 36017 1 141 . 1 1 12 12 SER HA H 1 4.18 . . 1 . . . A 12 SER HA . 36017 1 142 . 1 1 12 12 SER HB2 H 1 3.53 . . 2 . . . A 12 SER HB2 . 36017 1 143 . 1 1 12 12 SER HB3 H 1 3.46 . . 2 . . . A 12 SER HB3 . 36017 1 144 . 1 1 12 12 SER HG H 1 4.62 . . 1 . . . A 12 SER HG . 36017 1 145 . 1 1 12 12 SER CA C 13 54.4 . . 1 . . . A 12 SER CA . 36017 1 146 . 1 1 12 12 SER CB C 13 61.6 . . 1 . . . A 12 SER CB . 36017 1 147 . 1 1 13 13 GLY H H 1 8.84 . . 1 . . . A 13 GLY H . 36017 1 148 . 1 1 13 13 GLY HA2 H 1 3.98 . . 2 . . . A 13 GLY HA2 . 36017 1 149 . 1 1 13 13 GLY HA3 H 1 2.91 . . 2 . . . A 13 GLY HA3 . 36017 1 150 . 1 1 13 13 GLY CA C 13 41.5 . . 1 . . . A 13 GLY CA . 36017 1 151 . 1 1 14 14 TRP H H 1 9.15 . . 1 . . . A 14 TRP H . 36017 1 152 . 1 1 14 14 TRP HA H 1 5.54 . . 1 . . . A 14 TRP HA . 36017 1 153 . 1 1 14 14 TRP HB2 H 1 2.61 . . 2 . . . A 14 TRP HB2 . 36017 1 154 . 1 1 14 14 TRP HB3 H 1 2.10 . . 2 . . . A 14 TRP HB3 . 36017 1 155 . 1 1 14 14 TRP HD1 H 1 6.53 . . 1 . . . A 14 TRP HD1 . 36017 1 156 . 1 1 14 14 TRP HE1 H 1 10.49 . . 1 . . . A 14 TRP HE1 . 36017 1 157 . 1 1 14 14 TRP HE3 H 1 7.21 . . 1 . . . A 14 TRP HE3 . 36017 1 158 . 1 1 14 14 TRP HZ2 H 1 7.10 . . 1 . . . A 14 TRP HZ2 . 36017 1 159 . 1 1 14 14 TRP HZ3 H 1 6.77 . . 1 . . . A 14 TRP HZ3 . 36017 1 160 . 1 1 14 14 TRP HH2 H 1 6.86 . . 1 . . . A 14 TRP HH2 . 36017 1 161 . 1 1 14 14 TRP CA C 13 53.7 . . 1 . . . A 14 TRP CA . 36017 1 162 . 1 1 14 14 TRP CB C 13 30.3 . . 1 . . . A 14 TRP CB . 36017 1 163 . 1 1 14 14 TRP CG C 13 110.8 . . 1 . . . A 14 TRP CG . 36017 1 164 . 1 1 14 14 TRP CD1 C 13 122.8 . . 1 . . . A 14 TRP CD1 . 36017 1 165 . 1 1 14 14 TRP CD2 C 13 127.7 . . 1 . . . A 14 TRP CD2 . 36017 1 166 . 1 1 14 14 TRP CE2 C 13 136.1 . . 1 . . . A 14 TRP CE2 . 36017 1 167 . 1 1 14 14 TRP CE3 C 13 119.2 . . 1 . . . A 14 TRP CE3 . 36017 1 168 . 1 1 14 14 TRP CZ2 C 13 110.4 . . 1 . . . A 14 TRP CZ2 . 36017 1 169 . 1 1 14 14 TRP CZ3 C 13 118.6 . . 1 . . . A 14 TRP CZ3 . 36017 1 170 . 1 1 14 14 TRP CH2 C 13 120.9 . . 1 . . . A 14 TRP CH2 . 36017 1 171 . 1 1 15 15 TYR H H 1 9.24 . . 1 . . . A 15 TYR H . 36017 1 172 . 1 1 15 15 TYR HA H 1 4.86 . . 1 . . . A 15 TYR HA . 36017 1 173 . 1 1 15 15 TYR HB2 H 1 3.26 . . 2 . . . A 15 TYR HB2 . 36017 1 174 . 1 1 15 15 TYR HB3 H 1 3.12 . . 2 . . . A 15 TYR HB3 . 36017 1 175 . 1 1 15 15 TYR HD1 H 1 6.91 . . 3 . . . A 15 TYR HD1 . 36017 1 176 . 1 1 15 15 TYR HD2 H 1 6.91 . . 3 . . . A 15 TYR HD2 . 36017 1 177 . 1 1 15 15 TYR HE1 H 1 6.76 . . 3 . . . A 15 TYR HE1 . 36017 1 178 . 1 1 15 15 TYR HE2 H 1 6.76 . . 3 . . . A 15 TYR HE2 . 36017 1 179 . 1 1 15 15 TYR HH H 1 9.07 . . 1 . . . A 15 TYR HH . 36017 1 180 . 1 1 15 15 TYR CA C 13 53.3 . . 1 . . . A 15 TYR CA . 36017 1 181 . 1 1 15 15 TYR CB C 13 36.4 . . 1 . . . A 15 TYR CB . 36017 1 182 . 1 1 15 15 TYR CG C 13 129.4 . . 1 . . . A 15 TYR CG . 36017 1 183 . 1 1 15 15 TYR CD1 C 13 131.4 . . 3 . . . A 15 TYR CD1 . 36017 1 184 . 1 1 15 15 TYR CD2 C 13 131.4 . . 3 . . . A 15 TYR CD2 . 36017 1 185 . 1 1 15 15 TYR CE1 C 13 115.1 . . 3 . . . A 15 TYR CE1 . 36017 1 186 . 1 1 15 15 TYR CE2 C 13 115.1 . . 3 . . . A 15 TYR CE2 . 36017 1 187 . 1 1 15 15 TYR CZ C 13 155.6 . . 1 . . . A 15 TYR CZ . 36017 1 188 . 1 1 16 16 PHE H H 1 9.22 . . 1 . . . A 16 PHE H . 36017 1 189 . 1 1 16 16 PHE HA H 1 4.40 . . 1 . . . A 16 PHE HA . 36017 1 190 . 1 1 16 16 PHE HB2 H 1 2.87 . . 2 . . . A 16 PHE HB2 . 36017 1 191 . 1 1 16 16 PHE HB3 H 1 2.49 . . 2 . . . A 16 PHE HB3 . 36017 1 192 . 1 1 16 16 PHE HD1 H 1 6.72 . . 3 . . . A 16 PHE HD1 . 36017 1 193 . 1 1 16 16 PHE HD2 H 1 6.72 . . 3 . . . A 16 PHE HD2 . 36017 1 194 . 1 1 16 16 PHE HE1 H 1 6.88 . . 3 . . . A 16 PHE HE1 . 36017 1 195 . 1 1 16 16 PHE HE2 H 1 6.88 . . 3 . . . A 16 PHE HE2 . 36017 1 196 . 1 1 16 16 PHE HZ H 1 6.77 . . 1 . . . A 16 PHE HZ . 36017 1 197 . 1 1 16 16 PHE CA C 13 51.8 . . 1 . . . A 16 PHE CA . 36017 1 198 . 1 1 16 16 PHE CB C 13 36.5 . . 1 . . . A 16 PHE CB . 36017 1 199 . 1 1 16 16 PHE CG C 13 136.3 . . 1 . . . A 16 PHE CG . 36017 1 200 . 1 1 16 16 PHE CD1 C 13 129.4 . . 3 . . . A 16 PHE CD1 . 36017 1 201 . 1 1 16 16 PHE CD2 C 13 129.4 . . 3 . . . A 16 PHE CD2 . 36017 1 202 . 1 1 16 16 PHE CE1 C 13 128.1 . . 3 . . . A 16 PHE CE1 . 36017 1 203 . 1 1 16 16 PHE CE2 C 13 128.1 . . 3 . . . A 16 PHE CE2 . 36017 1 204 . 1 1 16 16 PHE CZ C 13 125.2 . . 1 . . . A 16 PHE CZ . 36017 1 205 . 1 1 17 17 PRO HA H 1 4.41 . . 1 . . . A 17 PRO HA . 36017 1 206 . 1 1 17 17 PRO HB2 H 1 1.49 . . 2 . . . A 17 PRO HB2 . 36017 1 207 . 1 1 17 17 PRO HB3 H 1 1.41 . . 2 . . . A 17 PRO HB3 . 36017 1 208 . 1 1 17 17 PRO HG2 H 1 1.26 . . 2 . . . A 17 PRO HG2 . 36017 1 209 . 1 1 17 17 PRO HG3 H 1 0.68 . . 2 . . . A 17 PRO HG3 . 36017 1 210 . 1 1 17 17 PRO HD2 H 1 3.29 . . 2 . . . A 17 PRO HD2 . 36017 1 211 . 1 1 17 17 PRO HD3 H 1 2.54 . . 2 . . . A 17 PRO HD3 . 36017 1 212 . 1 1 17 17 PRO CA C 13 58.9 . . 1 . . . A 17 PRO CA . 36017 1 213 . 1 1 17 17 PRO CB C 13 28.4 . . 1 . . . A 17 PRO CB . 36017 1 214 . 1 1 17 17 PRO CG C 13 23.5 . . 1 . . . A 17 PRO CG . 36017 1 215 . 1 1 17 17 PRO CD C 13 46.9 . . 1 . . . A 17 PRO CD . 36017 1 216 . 1 1 18 18 ILE H H 1 8.02 . . 1 . . . A 18 ILE H . 36017 1 217 . 1 1 18 18 ILE HA H 1 4.13 . . 1 . . . A 18 ILE HA . 36017 1 218 . 1 1 18 18 ILE HB H 1 1.79 . . 1 . . . A 18 ILE HB . 36017 1 219 . 1 1 18 18 ILE HG12 H 1 1.21 . . 2 . . . A 18 ILE HG12 . 36017 1 220 . 1 1 18 18 ILE HG13 H 1 1.20 . . 2 . . . A 18 ILE HG13 . 36017 1 221 . 1 1 18 18 ILE HG21 H 1 0.87 . . 1 . . . A 18 ILE HG21 . 36017 1 222 . 1 1 18 18 ILE HG22 H 1 0.87 . . 1 . . . A 18 ILE HG22 . 36017 1 223 . 1 1 18 18 ILE HG23 H 1 0.87 . . 1 . . . A 18 ILE HG23 . 36017 1 224 . 1 1 18 18 ILE HD11 H 1 0.84 . . 1 . . . A 18 ILE HD11 . 36017 1 225 . 1 1 18 18 ILE HD12 H 1 0.84 . . 1 . . . A 18 ILE HD12 . 36017 1 226 . 1 1 18 18 ILE HD13 H 1 0.84 . . 1 . . . A 18 ILE HD13 . 36017 1 227 . 1 1 18 18 ILE CA C 13 56.3 . . 1 . . . A 18 ILE CA . 36017 1 228 . 1 1 18 18 ILE CB C 13 36.4 . . 1 . . . A 18 ILE CB . 36017 1 229 . 1 1 18 18 ILE CG1 C 13 24.6 . . 1 . . . A 18 ILE CG1 . 36017 1 230 . 1 1 18 18 ILE CG2 C 13 15.5 . . 1 . . . A 18 ILE CG2 . 36017 1 231 . 1 1 18 18 ILE CD1 C 13 11.4 . . 1 . . . A 18 ILE CD1 . 36017 1 stop_ save_