data_6200 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6200 _Entry.Title ; Assignment of the minicollagen 1 cysteine rich domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-29 _Entry.Accession_date 2004-05-04 _Entry.Last_release_date 2004-05-04 _Entry.Original_release_date 2004-05-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Sebastian Meier . . . . 6200 2 Stephan Grzesiek . . . . 6200 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6200 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 83 6200 '15N chemical shifts' 20 6200 '1H chemical shifts' 161 6200 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 . . 2004-09-07 . original BMRB . 6200 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6200 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15225618 _Citation.Full_citation . _Citation.Title ; Determination of a high-precision NMR structure of the minicollagen cysteine rich domain from Hydra and characterization of its disulfide bond formation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 569 _Citation.Journal_issue 1 _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 112 _Citation.Page_last 116 _Citation.Year 2004 _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 Sebastian Meier . . . . 6200 1 2 Daniel Haussinger . . . . 6200 1 3 Elena Pokidysheva . . . . 6200 1 4 Hans Bachinger . P. . . 6200 1 5 Stephan Grzesiek . . . . 6200 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MCRD_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MCRD_1 _Assembly.Entry_ID 6200 _Assembly.ID 1 _Assembly.Name MCRD_1 _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6200 1 stop_ 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 MCRD_1 1 $MCRD . . . native . . . . . 6200 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 6200 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 6200 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 6200 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1SP7 . . . . . . 6200 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MCRD abbreviation 6200 1 MCRD system 6200 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MCRD _Entity.Sf_category entity _Entity.Sf_framecode MCRD _Entity.Entry_ID 6200 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MCRD _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 ; PCPPVCVAQCVPTCPQYCCP AKRK ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1SOP . 'C-Terminal Cystine-Rich Domain Of Minicollagen-I From Hydra' . . . . . 100.00 24 100.00 100.00 7.92e-04 . . . . 6200 1 . . PDB 1SP7 . 'Structure Of The Cys-Rich C-Terminal Domain Of Hydra Minicollagen' . . . . . 95.83 24 100.00 100.00 2.40e-03 . . . . 6200 1 . . EMBL CAA43379 . 'mini-collagen [Hydra sp.]' . . . . . 100.00 149 100.00 100.00 2.79e-04 . . . . 6200 1 . . PIR A41132 . 'collagen-related protein 1 precursor - Hydra magnipapillata' . . . . . 100.00 149 100.00 100.00 2.79e-04 . . . . 6200 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MCRD abbreviation 6200 1 MCRD common 6200 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 PRO . 6200 1 2 2 CYS . 6200 1 3 3 PRO . 6200 1 4 4 PRO . 6200 1 5 5 VAL . 6200 1 6 6 CYS . 6200 1 7 7 VAL . 6200 1 8 8 ALA . 6200 1 9 9 GLN . 6200 1 10 10 CYS . 6200 1 11 11 VAL . 6200 1 12 12 PRO . 6200 1 13 13 THR . 6200 1 14 14 CYS . 6200 1 15 15 PRO . 6200 1 16 16 GLN . 6200 1 17 17 TYR . 6200 1 18 18 CYS . 6200 1 19 19 CYS . 6200 1 20 20 PRO . 6200 1 21 21 ALA . 6200 1 22 22 LYS . 6200 1 23 23 ARG . 6200 1 24 24 LYS . 6200 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 6200 1 . CYS 2 2 6200 1 . PRO 3 3 6200 1 . PRO 4 4 6200 1 . VAL 5 5 6200 1 . CYS 6 6 6200 1 . VAL 7 7 6200 1 . ALA 8 8 6200 1 . GLN 9 9 6200 1 . CYS 10 10 6200 1 . VAL 11 11 6200 1 . PRO 12 12 6200 1 . THR 13 13 6200 1 . CYS 14 14 6200 1 . PRO 15 15 6200 1 . GLN 16 16 6200 1 . TYR 17 17 6200 1 . CYS 18 18 6200 1 . CYS 19 19 6200 1 . PRO 20 20 6200 1 . ALA 21 21 6200 1 . LYS 22 22 6200 1 . ARG 23 23 6200 1 . LYS 24 24 6200 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 6200 _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 $MCRD . 6083 organism . Hydra Hydra . . Eukaryota Metazoa Hydra . . . . . . . . . . . . . . 6200 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 6200 _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 $MCRD . 'chemical synthesis' . . . . . . . . . . . . . . . . 6200 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6200 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 MCRD . . . 1 $MCRD . . 5 . . mM . . . . 6200 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6200 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 6200 1 pressure 1 . atm 6200 1 temperature 288 0.1 K 6200 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrpipe _Software.Sf_category software _Software.Sf_framecode nmrpipe _Software.Entry_ID 6200 _Software.ID 1 _Software.Type . _Software.Name nmrpipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID . 6200 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 6200 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 6200 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6200 _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 DRX . 600 . . . 6200 1 2 NMR_spectrometer_2 Bruker DRX . 800 . . . 6200 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 6200 _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 'homonuclear NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6200 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6200 1 3 'nat. abundance 13C-HMQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6200 1 4 13C-HMBC . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6200 1 5 15N-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6200 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6200 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 D2O protons . . . . ppm 4.92 internal direct 1.0 . . . . . 6200 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_mcrd_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode mcrd_shifts _Assigned_chem_shift_list.Entry_ID 6200 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'homonuclear NOESY' 1 $sample_1 . 6200 1 2 TOCSY 1 $sample_1 . 6200 1 3 'nat. abundance 13C-HMQC' 1 $sample_1 . 6200 1 4 13C-HMBC 1 $sample_1 . 6200 1 5 15N-HSQC 1 $sample_1 . 6200 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 $nmrpipe . . 6200 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PRO CA C 13 62.25 . . 1 . . . . A 1 . . . 6200 1 2 . 1 1 1 1 PRO CB C 13 32.77 . . 1 . . . . A 1 . . . 6200 1 3 . 1 1 1 1 PRO HB3 H 1 2.45 . . 1 . . . . A 1 . . . 6200 1 4 . 1 1 1 1 PRO CG C 13 26.72 . . 1 . . . . A 1 . . . 6200 1 5 . 1 1 1 1 PRO HG2 H 1 2.02 . . 1 . . . . A 1 . . . 6200 1 6 . 1 1 1 1 PRO HG3 H 1 2.02 . . 1 . . . . A 1 . . . 6200 1 7 . 1 1 1 1 PRO CD C 13 49.44 . . 1 . . . . A 1 . . . 6200 1 8 . 1 1 1 1 PRO HD2 H 1 3.38 . . 1 . . . . A 1 . . . 6200 1 9 . 1 1 1 1 PRO HD3 H 1 3.38 . . 1 . . . . A 1 . . . 6200 1 10 . 1 1 1 1 PRO HA H 1 4.42 . . 1 . . . . A 1 . . . 6200 1 11 . 1 1 1 1 PRO HB2 H 1 2.45 . . 1 . . . . A 1 . . . 6200 1 12 . 1 1 2 2 CYS H H 1 9.10 . . 1 . . . . A 2 . . . 6200 1 13 . 1 1 2 2 CYS N N 15 119.26 . . 1 . . . . A 2 . . . 6200 1 14 . 1 1 2 2 CYS CA C 13 54.98 . . 1 . . . . A 2 . . . 6200 1 15 . 1 1 2 2 CYS CB C 13 41.87 . . 1 . . . . A 2 . . . 6200 1 16 . 1 1 2 2 CYS HB3 H 1 2.66 . . 2 . . . . A 2 . . . 6200 1 17 . 1 1 2 2 CYS HA H 1 4.88 . . 1 . . . . A 2 . . . 6200 1 18 . 1 1 2 2 CYS HB2 H 1 2.85 . . 2 . . . . A 2 . . . 6200 1 19 . 1 1 3 3 PRO CA C 13 61.65 . . 1 . . . . A 3 . . . 6200 1 20 . 1 1 3 3 PRO CB C 13 31.66 . . 1 . . . . A 3 . . . 6200 1 21 . 1 1 3 3 PRO HB3 H 1 2.04 . . 2 . . . . A 3 . . . 6200 1 22 . 1 1 3 3 PRO CG C 13 27.58 . . 1 . . . . A 3 . . . 6200 1 23 . 1 1 3 3 PRO HG2 H 1 2.15 . . 1 . . . . A 3 . . . 6200 1 24 . 1 1 3 3 PRO HG3 H 1 2.15 . . 1 . . . . A 3 . . . 6200 1 25 . 1 1 3 3 PRO CD C 13 51.18 . . 1 . . . . A 3 . . . 6200 1 26 . 1 1 3 3 PRO HD2 H 1 3.60 . . 2 . . . . A 3 . . . 6200 1 27 . 1 1 3 3 PRO HD3 H 1 4.14 . . 2 . . . . A 3 . . . 6200 1 28 . 1 1 3 3 PRO HA H 1 4.74 . . 1 . . . . A 3 . . . 6200 1 29 . 1 1 3 3 PRO HB2 H 1 2.50 . . 2 . . . . A 3 . . . 6200 1 30 . 1 1 4 4 PRO CA C 13 65.72 . . 1 . . . . A 4 . . . 6200 1 31 . 1 1 4 4 PRO CB C 13 32.19 . . 1 . . . . A 4 . . . 6200 1 32 . 1 1 4 4 PRO HB3 H 1 2.36 . . 1 . . . . A 4 . . . 6200 1 33 . 1 1 4 4 PRO CG C 13 27.59 . . 1 . . . . A 4 . . . 6200 1 34 . 1 1 4 4 PRO HG2 H 1 2.11 . . 1 . . . . A 4 . . . 6200 1 35 . 1 1 4 4 PRO HG3 H 1 2.11 . . 1 . . . . A 4 . . . 6200 1 36 . 1 1 4 4 PRO CD C 13 51.10 . . 1 . . . . A 4 . . . 6200 1 37 . 1 1 4 4 PRO HD2 H 1 3.88 . . 1 . . . . A 4 . . . 6200 1 38 . 1 1 4 4 PRO HD3 H 1 3.88 . . 1 . . . . A 4 . . . 6200 1 39 . 1 1 4 4 PRO HA H 1 4.22 . . 1 . . . . A 4 . . . 6200 1 40 . 1 1 4 4 PRO HB2 H 1 2.36 . . 1 . . . . A 4 . . . 6200 1 41 . 1 1 5 5 VAL H H 1 7.80 . . 1 . . . . A 5 . . . 6200 1 42 . 1 1 5 5 VAL N N 15 113.50 . . 1 . . . . A 5 . . . 6200 1 43 . 1 1 5 5 VAL CA C 13 63.97 . . 1 . . . . A 5 . . . 6200 1 44 . 1 1 5 5 VAL CB C 13 31.82 . . 1 . . . . A 5 . . . 6200 1 45 . 1 1 5 5 VAL CG1 C 13 20.99 . . 2 . . . . A 5 . . . 6200 1 46 . 1 1 5 5 VAL HG11 H 1 1.03 . . 2 . . . . A 5 . . . 6200 1 47 . 1 1 5 5 VAL HG12 H 1 1.03 . . 2 . . . . A 5 . . . 6200 1 48 . 1 1 5 5 VAL HG13 H 1 1.03 . . 2 . . . . A 5 . . . 6200 1 49 . 1 1 5 5 VAL CG2 C 13 20.73 . . 2 . . . . A 5 . . . 6200 1 50 . 1 1 5 5 VAL HG21 H 1 0.92 . . 2 . . . . A 5 . . . 6200 1 51 . 1 1 5 5 VAL HG22 H 1 0.92 . . 2 . . . . A 5 . . . 6200 1 52 . 1 1 5 5 VAL HG23 H 1 0.92 . . 2 . . . . A 5 . . . 6200 1 53 . 1 1 5 5 VAL HA H 1 4.05 . . 1 . . . . A 5 . . . 6200 1 54 . 1 1 5 5 VAL HB H 1 2.22 . . 1 . . . . A 5 . . . 6200 1 55 . 1 1 6 6 CYS H H 1 7.62 . . 1 . . . . A 6 . . . 6200 1 56 . 1 1 6 6 CYS N N 15 116.12 . . 1 . . . . A 6 . . . 6200 1 57 . 1 1 6 6 CYS CA C 13 56.74 . . 1 . . . . A 6 . . . 6200 1 58 . 1 1 6 6 CYS CB C 13 41.29 . . 1 . . . . A 6 . . . 6200 1 59 . 1 1 6 6 CYS HB3 H 1 2.75 . . 1 . . . . A 6 . . . 6200 1 60 . 1 1 6 6 CYS HA H 1 4.73 . . 1 . . . . A 6 . . . 6200 1 61 . 1 1 6 6 CYS HB2 H 1 3.12 . . 1 . . . . A 6 . . . 6200 1 62 . 1 1 7 7 VAL H H 1 7.28 . . 1 . . . . A 7 . . . 6200 1 63 . 1 1 7 7 VAL N N 15 115.93 . . 1 . . . . A 7 . . . 6200 1 64 . 1 1 7 7 VAL CA C 13 64.74 . . 1 . . . . A 7 . . . 6200 1 65 . 1 1 7 7 VAL CB C 13 31.91 . . 1 . . . . A 7 . . . 6200 1 66 . 1 1 7 7 VAL CG1 C 13 21.84 . . 2 . . . . A 7 . . . 6200 1 67 . 1 1 7 7 VAL HG11 H 1 0.97 . . 2 . . . . A 7 . . . 6200 1 68 . 1 1 7 7 VAL HG12 H 1 0.97 . . 2 . . . . A 7 . . . 6200 1 69 . 1 1 7 7 VAL HG13 H 1 0.97 . . 2 . . . . A 7 . . . 6200 1 70 . 1 1 7 7 VAL CG2 C 13 20.98 . . 2 . . . . A 7 . . . 6200 1 71 . 1 1 7 7 VAL HG21 H 1 0.94 . . 2 . . . . A 7 . . . 6200 1 72 . 1 1 7 7 VAL HG22 H 1 0.94 . . 2 . . . . A 7 . . . 6200 1 73 . 1 1 7 7 VAL HG23 H 1 0.94 . . 2 . . . . A 7 . . . 6200 1 74 . 1 1 7 7 VAL HA H 1 3.77 . . 1 . . . . A 7 . . . 6200 1 75 . 1 1 7 7 VAL HB H 1 2.05 . . 1 . . . . A 7 . . . 6200 1 76 . 1 1 8 8 ALA H H 1 7.85 . . 1 . . . . A 8 . . . 6200 1 77 . 1 1 8 8 ALA N N 15 122.50 . . 1 . . . . A 8 . . . 6200 1 78 . 1 1 8 8 ALA CA C 13 53.52 . . 1 . . . . A 8 . . . 6200 1 79 . 1 1 8 8 ALA CB C 13 19.66 . . 1 . . . . A 8 . . . 6200 1 80 . 1 1 8 8 ALA HA H 1 4.33 . . 1 . . . . A 8 . . . 6200 1 81 . 1 1 8 8 ALA HB1 H 1 1.44 . . 1 . . . . A 8 . . . 6200 1 82 . 1 1 8 8 ALA HB2 H 1 1.44 . . 1 . . . . A 8 . . . 6200 1 83 . 1 1 8 8 ALA HB3 H 1 1.44 . . 1 . . . . A 8 . . . 6200 1 84 . 1 1 9 9 GLN H H 1 8.05 . . 1 . . . . A 9 . . . 6200 1 85 . 1 1 9 9 GLN N N 15 116.68 . . 1 . . . . A 9 . . . 6200 1 86 . 1 1 9 9 GLN CA C 13 55.30 . . 1 . . . . A 9 . . . 6200 1 87 . 1 1 9 9 GLN CB C 13 28.24 . . 1 . . . . A 9 . . . 6200 1 88 . 1 1 9 9 GLN HB3 H 1 2.15 . . 1 . . . . A 9 . . . 6200 1 89 . 1 1 9 9 GLN CG C 13 33.43 . . 1 . . . . A 9 . . . 6200 1 90 . 1 1 9 9 GLN HG2 H 1 2.23 . . 1 . . . . A 9 . . . 6200 1 91 . 1 1 9 9 GLN HG3 H 1 2.23 . . 1 . . . . A 9 . . . 6200 1 92 . 1 1 9 9 GLN NE2 N 15 111.29 . . 1 . . . . A 9 . . . 6200 1 93 . 1 1 9 9 GLN HE21 H 1 7.40 . . 1 . . . . A 9 . . . 6200 1 94 . 1 1 9 9 GLN HE22 H 1 6.78 . . 1 . . . . A 9 . . . 6200 1 95 . 1 1 9 9 GLN HA H 1 4.32 . . 1 . . . . A 9 . . . 6200 1 96 . 1 1 9 9 GLN HB2 H 1 1.92 . . 1 . . . . A 9 . . . 6200 1 97 . 1 1 10 10 CYS H H 1 8.72 . . 1 . . . . A 10 . . . 6200 1 98 . 1 1 10 10 CYS N N 15 124.40 . . 1 . . . . A 10 . . . 6200 1 99 . 1 1 10 10 CYS CA C 13 56.00 . . 1 . . . . A 10 . . . 6200 1 100 . 1 1 10 10 CYS CB C 13 40.14 . . 1 . . . . A 10 . . . 6200 1 101 . 1 1 10 10 CYS HB3 H 1 2.90 . . 1 . . . . A 10 . . . 6200 1 102 . 1 1 10 10 CYS HA H 1 4.88 . . 1 . . . . A 10 . . . 6200 1 103 . 1 1 10 10 CYS HB2 H 1 3.20 . . 1 . . . . A 10 . . . 6200 1 104 . 1 1 11 11 VAL H H 1 7.32 . . 1 . . . . A 11 . . . 6200 1 105 . 1 1 11 11 VAL N N 15 119.29 . . 1 . . . . A 11 . . . 6200 1 106 . 1 1 11 11 VAL CA C 13 60.35 . . 1 . . . . A 11 . . . 6200 1 107 . 1 1 11 11 VAL CB C 13 31.21 . . 1 . . . . A 11 . . . 6200 1 108 . 1 1 11 11 VAL CG1 C 13 22.36 . . 2 . . . . A 11 . . . 6200 1 109 . 1 1 11 11 VAL HG11 H 1 0.93 . . 2 . . . . A 11 . . . 6200 1 110 . 1 1 11 11 VAL HG12 H 1 0.93 . . 2 . . . . A 11 . . . 6200 1 111 . 1 1 11 11 VAL HG13 H 1 0.93 . . 2 . . . . A 11 . . . 6200 1 112 . 1 1 11 11 VAL CG2 C 13 19.91 . . 2 . . . . A 11 . . . 6200 1 113 . 1 1 11 11 VAL HG21 H 1 0.87 . . 2 . . . . A 11 . . . 6200 1 114 . 1 1 11 11 VAL HG22 H 1 0.87 . . 2 . . . . A 11 . . . 6200 1 115 . 1 1 11 11 VAL HG23 H 1 0.87 . . 2 . . . . A 11 . . . 6200 1 116 . 1 1 11 11 VAL HA H 1 4.54 . . 1 . . . . A 11 . . . 6200 1 117 . 1 1 11 11 VAL HB H 1 2.45 . . 1 . . . . A 11 . . . 6200 1 118 . 1 1 12 12 PRO CA C 13 65.82 . . 1 . . . . A 12 . . . 6200 1 119 . 1 1 12 12 PRO CB C 13 31.17 . . 1 . . . . A 12 . . . 6200 1 120 . 1 1 12 12 PRO HB3 H 1 1.90 . . 1 . . . . A 12 . . . 6200 1 121 . 1 1 12 12 PRO CG C 13 27.82 . . 1 . . . . A 12 . . . 6200 1 122 . 1 1 12 12 PRO HG2 H 1 2.10 . . 1 . . . . A 12 . . . 6200 1 123 . 1 1 12 12 PRO HG3 H 1 2.10 . . 1 . . . . A 12 . . . 6200 1 124 . 1 1 12 12 PRO CD C 13 51.24 . . 1 . . . . A 12 . . . 6200 1 125 . 1 1 12 12 PRO HD2 H 1 3.83 . . 2 . . . . A 12 . . . 6200 1 126 . 1 1 12 12 PRO HD3 H 1 3.74 . . 2 . . . . A 12 . . . 6200 1 127 . 1 1 12 12 PRO HA H 1 4.33 . . 1 . . . . A 12 . . . 6200 1 128 . 1 1 12 12 PRO HB2 H 1 2.00 . . 1 . . . . A 12 . . . 6200 1 129 . 1 1 13 13 THR H H 1 7.05 . . 1 . . . . A 13 . . . 6200 1 130 . 1 1 13 13 THR N N 15 103.74 . . 1 . . . . A 13 . . . 6200 1 131 . 1 1 13 13 THR CA C 13 62.03 . . 1 . . . . A 13 . . . 6200 1 132 . 1 1 13 13 THR CB C 13 68.54 . . 1 . . . . A 13 . . . 6200 1 133 . 1 1 13 13 THR CG2 C 13 22.19 . . 1 . . . . A 13 . . . 6200 1 134 . 1 1 13 13 THR HG21 H 1 1.18 . . 1 . . . . A 13 . . . 6200 1 135 . 1 1 13 13 THR HG22 H 1 1.18 . . 1 . . . . A 13 . . . 6200 1 136 . 1 1 13 13 THR HG23 H 1 1.18 . . 1 . . . . A 13 . . . 6200 1 137 . 1 1 13 13 THR HA H 1 4.17 . . 1 . . . . A 13 . . . 6200 1 138 . 1 1 13 13 THR HB H 1 4.37 . . 1 . . . . A 13 . . . 6200 1 139 . 1 1 14 14 CYS H H 1 8.16 . . 1 . . . . A 14 . . . 6200 1 140 . 1 1 14 14 CYS N N 15 121.49 . . 1 . . . . A 14 . . . 6200 1 141 . 1 1 14 14 CYS CA C 13 56.01 . . 1 . . . . A 14 . . . 6200 1 142 . 1 1 14 14 CYS CB C 13 43.30 . . 1 . . . . A 14 . . . 6200 1 143 . 1 1 14 14 CYS HB3 H 1 2.62 . . 1 . . . . A 14 . . . 6200 1 144 . 1 1 14 14 CYS HA H 1 4.55 . . 1 . . . . A 14 . . . 6200 1 145 . 1 1 14 14 CYS HB2 H 1 3.20 . . 1 . . . . A 14 . . . 6200 1 146 . 1 1 15 15 PRO CA C 13 62.59 . . 1 . . . . A 15 . . . 6200 1 147 . 1 1 15 15 PRO CB C 13 32.33 . . 1 . . . . A 15 . . . 6200 1 148 . 1 1 15 15 PRO HB3 H 1 1.20 . . 1 . . . . A 15 . . . 6200 1 149 . 1 1 15 15 PRO CG C 13 28.18 . . 1 . . . . A 15 . . . 6200 1 150 . 1 1 15 15 PRO HG2 H 1 2.17 . . 1 . . . . A 15 . . . 6200 1 151 . 1 1 15 15 PRO HG3 H 1 2.17 . . 1 . . . . A 15 . . . 6200 1 152 . 1 1 15 15 PRO CD C 13 50.90 . . 1 . . . . A 15 . . . 6200 1 153 . 1 1 15 15 PRO HD2 H 1 4.14 . . 2 . . . . A 15 . . . 6200 1 154 . 1 1 15 15 PRO HD3 H 1 3.42 . . 2 . . . . A 15 . . . 6200 1 155 . 1 1 15 15 PRO HA H 1 4.34 . . 1 . . . . A 15 . . . 6200 1 156 . 1 1 15 15 PRO HB2 H 1 2.00 . . 1 . . . . A 15 . . . 6200 1 157 . 1 1 16 16 GLN H H 1 8.91 . . 1 . . . . A 16 . . . 6200 1 158 . 1 1 16 16 GLN N N 15 124.21 . . 1 . . . . A 16 . . . 6200 1 159 . 1 1 16 16 GLN CA C 13 59.41 . . 1 . . . . A 16 . . . 6200 1 160 . 1 1 16 16 GLN CB C 13 28.24 . . 1 . . . . A 16 . . . 6200 1 161 . 1 1 16 16 GLN HB3 H 1 2.00 . . 1 . . . . A 16 . . . 6200 1 162 . 1 1 16 16 GLN CG C 13 33.97 . . 1 . . . . A 16 . . . 6200 1 163 . 1 1 16 16 GLN HG2 H 1 2.40 . . 1 . . . . A 16 . . . 6200 1 164 . 1 1 16 16 GLN HG3 H 1 2.40 . . 1 . . . . A 16 . . . 6200 1 165 . 1 1 16 16 GLN NE2 N 15 112.68 . . 1 . . . . A 16 . . . 6200 1 166 . 1 1 16 16 GLN HE21 H 1 7.62 . . 1 . . . . A 16 . . . 6200 1 167 . 1 1 16 16 GLN HE22 H 1 6.83 . . 1 . . . . A 16 . . . 6200 1 168 . 1 1 16 16 GLN HA H 1 3.86 . . 1 . . . . A 16 . . . 6200 1 169 . 1 1 16 16 GLN HB2 H 1 2.00 . . 1 . . . . A 16 . . . 6200 1 170 . 1 1 17 17 TYR H H 1 7.24 . . 1 . . . . A 17 . . . 6200 1 171 . 1 1 17 17 TYR N N 15 112.36 . . 1 . . . . A 17 . . . 6200 1 172 . 1 1 17 17 TYR CA C 13 57.96 . . 1 . . . . A 17 . . . 6200 1 173 . 1 1 17 17 TYR CB C 13 36.28 . . 1 . . . . A 17 . . . 6200 1 174 . 1 1 17 17 TYR HB3 H 1 2.92 . . 2 . . . . A 17 . . . 6200 1 175 . 1 1 17 17 TYR CG C 13 128.93 . . 1 . . . . A 17 . . . 6200 1 176 . 1 1 17 17 TYR CD1 C 13 133.46 . . 1 . . . . A 17 . . . 6200 1 177 . 1 1 17 17 TYR HD1 H 1 7.02 . . 1 . . . . A 17 . . . 6200 1 178 . 1 1 17 17 TYR CD2 C 13 133.46 . . 1 . . . . A 17 . . . 6200 1 179 . 1 1 17 17 TYR HD2 H 1 7.02 . . 1 . . . . A 17 . . . 6200 1 180 . 1 1 17 17 TYR CE1 C 13 119.06 . . 1 . . . . A 17 . . . 6200 1 181 . 1 1 17 17 TYR HE1 H 1 6.78 . . 1 . . . . A 17 . . . 6200 1 182 . 1 1 17 17 TYR CE2 C 13 119.06 . . 1 . . . . A 17 . . . 6200 1 183 . 1 1 17 17 TYR HE2 H 1 6.78 . . 1 . . . . A 17 . . . 6200 1 184 . 1 1 17 17 TYR CZ C 13 158.04 . . 1 . . . . A 17 . . . 6200 1 185 . 1 1 17 17 TYR HA H 1 4.47 . . 1 . . . . A 17 . . . 6200 1 186 . 1 1 17 17 TYR HB2 H 1 3.28 . . 2 . . . . A 17 . . . 6200 1 187 . 1 1 18 18 CYS H H 1 7.58 . . 1 . . . . A 18 . . . 6200 1 188 . 1 1 18 18 CYS N N 15 118.05 . . 1 . . . . A 18 . . . 6200 1 189 . 1 1 18 18 CYS CA C 13 55.47 . . 1 . . . . A 18 . . . 6200 1 190 . 1 1 18 18 CYS CB C 13 40.32 . . 1 . . . . A 18 . . . 6200 1 191 . 1 1 18 18 CYS HB3 H 1 2.86 . . 1 . . . . A 18 . . . 6200 1 192 . 1 1 18 18 CYS HA H 1 4.45 . . 1 . . . . A 18 . . . 6200 1 193 . 1 1 18 18 CYS HB2 H 1 3.10 . . 1 . . . . A 18 . . . 6200 1 194 . 1 1 19 19 CYS H H 1 7.48 . . 1 . . . . A 19 . . . 6200 1 195 . 1 1 19 19 CYS N N 15 118.01 . . 1 . . . . A 19 . . . 6200 1 196 . 1 1 19 19 CYS CA C 13 53.95 . . 1 . . . . A 19 . . . 6200 1 197 . 1 1 19 19 CYS CB C 13 41.42 . . 1 . . . . A 19 . . . 6200 1 198 . 1 1 19 19 CYS HB3 H 1 3.17 . . 1 . . . . A 19 . . . 6200 1 199 . 1 1 19 19 CYS HA H 1 4.85 . . 1 . . . . A 19 . . . 6200 1 200 . 1 1 19 19 CYS HB2 H 1 3.36 . . 1 . . . . A 19 . . . 6200 1 201 . 1 1 20 20 PRO CA C 13 63.51 . . 1 . . . . A 20 . . . 6200 1 202 . 1 1 20 20 PRO CB C 13 32.21 . . 1 . . . . A 20 . . . 6200 1 203 . 1 1 20 20 PRO HB3 H 1 1.90 . . 1 . . . . A 20 . . . 6200 1 204 . 1 1 20 20 PRO CG C 13 27.59 . . 1 . . . . A 20 . . . 6200 1 205 . 1 1 20 20 PRO HG2 H 1 2.00 . . 1 . . . . A 20 . . . 6200 1 206 . 1 1 20 20 PRO HG3 H 1 2.00 . . 1 . . . . A 20 . . . 6200 1 207 . 1 1 20 20 PRO CD C 13 51.05 . . 1 . . . . A 20 . . . 6200 1 208 . 1 1 20 20 PRO HD2 H 1 3.60 . . 1 . . . . A 20 . . . 6200 1 209 . 1 1 20 20 PRO HD3 H 1 3.88 . . 1 . . . . A 20 . . . 6200 1 210 . 1 1 20 20 PRO HA H 1 4.36 . . 1 . . . . A 20 . . . 6200 1 211 . 1 1 20 20 PRO HB2 H 1 2.30 . . 1 . . . . A 20 . . . 6200 1 212 . 1 1 21 21 ALA H H 1 8.33 . . 1 . . . . A 21 . . . 6200 1 213 . 1 1 21 21 ALA N N 15 124.01 . . 1 . . . . A 21 . . . 6200 1 214 . 1 1 21 21 ALA CA C 13 52.54 . . 1 . . . . A 21 . . . 6200 1 215 . 1 1 21 21 ALA CB C 13 19.24 . . 1 . . . . A 21 . . . 6200 1 216 . 1 1 21 21 ALA HA H 1 4.22 . . 1 . . . . A 21 . . . 6200 1 217 . 1 1 21 21 ALA HB1 H 1 1.34 . . 1 . . . . A 21 . . . 6200 1 218 . 1 1 21 21 ALA HB2 H 1 1.34 . . 1 . . . . A 21 . . . 6200 1 219 . 1 1 21 21 ALA HB3 H 1 1.34 . . 1 . . . . A 21 . . . 6200 1 220 . 1 1 22 22 LYS H H 1 8.23 . . 1 . . . . A 22 . . . 6200 1 221 . 1 1 22 22 LYS N N 15 120.55 . . 1 . . . . A 22 . . . 6200 1 222 . 1 1 22 22 LYS CA C 13 56.12 . . 1 . . . . A 22 . . . 6200 1 223 . 1 1 22 22 LYS CB C 13 33.21 . . 1 . . . . A 22 . . . 6200 1 224 . 1 1 22 22 LYS HB3 H 1 1.72 . . 1 . . . . A 22 . . . 6200 1 225 . 1 1 22 22 LYS CG C 13 24.96 . . 1 . . . . A 22 . . . 6200 1 226 . 1 1 22 22 LYS HG2 H 1 1.35 . . 1 . . . . A 22 . . . 6200 1 227 . 1 1 22 22 LYS HG3 H 1 1.35 . . 1 . . . . A 22 . . . 6200 1 228 . 1 1 22 22 LYS CD C 13 29.19 . . 1 . . . . A 22 . . . 6200 1 229 . 1 1 22 22 LYS HD2 H 1 1.72 . . 1 . . . . A 22 . . . 6200 1 230 . 1 1 22 22 LYS HD3 H 1 1.72 . . 1 . . . . A 22 . . . 6200 1 231 . 1 1 22 22 LYS CE C 13 42.03 . . 1 . . . . A 22 . . . 6200 1 232 . 1 1 22 22 LYS HE2 H 1 2.95 . . 1 . . . . A 22 . . . 6200 1 233 . 1 1 22 22 LYS HE3 H 1 2.95 . . 1 . . . . A 22 . . . 6200 1 234 . 1 1 22 22 LYS HA H 1 4.27 . . 1 . . . . A 22 . . . 6200 1 235 . 1 1 22 22 LYS HB2 H 1 1.80 . . 1 . . . . A 22 . . . 6200 1 236 . 1 1 23 23 ARG H H 1 8.31 . . 1 . . . . A 23 . . . 6200 1 237 . 1 1 23 23 ARG N N 15 123.13 . . 1 . . . . A 23 . . . 6200 1 238 . 1 1 23 23 ARG CA C 13 56.18 . . 1 . . . . A 23 . . . 6200 1 239 . 1 1 23 23 ARG CB C 13 31.05 . . 1 . . . . A 23 . . . 6200 1 240 . 1 1 23 23 ARG HB3 H 1 1.70 . . 1 . . . . A 23 . . . 6200 1 241 . 1 1 23 23 ARG CG C 13 27.18 . . 1 . . . . A 23 . . . 6200 1 242 . 1 1 23 23 ARG HG2 H 1 1.62 . . 1 . . . . A 23 . . . 6200 1 243 . 1 1 23 23 ARG HG3 H 1 1.62 . . 1 . . . . A 23 . . . 6200 1 244 . 1 1 23 23 ARG CD C 13 43.36 . . 1 . . . . A 23 . . . 6200 1 245 . 1 1 23 23 ARG HD2 H 1 3.15 . . 1 . . . . A 23 . . . 6200 1 246 . 1 1 23 23 ARG HD3 H 1 3.15 . . 1 . . . . A 23 . . . 6200 1 247 . 1 1 23 23 ARG HA H 1 4.29 . . 1 . . . . A 23 . . . 6200 1 248 . 1 1 23 23 ARG HB2 H 1 1.84 . . 1 . . . . A 23 . . . 6200 1 249 . 1 1 24 24 LYS H H 1 7.95 . . 1 . . . . A 24 . . . 6200 1 250 . 1 1 24 24 LYS N N 15 127.78 . . 1 . . . . A 24 . . . 6200 1 251 . 1 1 24 24 LYS CA C 13 57.92 . . 1 . . . . A 24 . . . 6200 1 252 . 1 1 24 24 LYS CB C 13 33.85 . . 1 . . . . A 24 . . . 6200 1 253 . 1 1 24 24 LYS HB3 H 1 1.66 . . 1 . . . . A 24 . . . 6200 1 254 . 1 1 24 24 LYS CG C 13 24.92 . . 1 . . . . A 24 . . . 6200 1 255 . 1 1 24 24 LYS HG2 H 1 1.36 . . 1 . . . . A 24 . . . 6200 1 256 . 1 1 24 24 LYS HG3 H 1 1.36 . . 1 . . . . A 24 . . . 6200 1 257 . 1 1 24 24 LYS CD C 13 29.24 . . 1 . . . . A 24 . . . 6200 1 258 . 1 1 24 24 LYS HD2 H 1 1.66 . . 1 . . . . A 24 . . . 6200 1 259 . 1 1 24 24 LYS HD3 H 1 1.66 . . 1 . . . . A 24 . . . 6200 1 260 . 1 1 24 24 LYS CE C 13 42.03 . . 1 . . . . A 24 . . . 6200 1 261 . 1 1 24 24 LYS HE2 H 1 2.95 . . 1 . . . . A 24 . . . 6200 1 262 . 1 1 24 24 LYS HE3 H 1 2.95 . . 1 . . . . A 24 . . . 6200 1 263 . 1 1 24 24 LYS HA H 1 4.10 . . 1 . . . . A 24 . . . 6200 1 264 . 1 1 24 24 LYS HB2 H 1 1.76 . . 1 . . . . A 24 . . . 6200 1 stop_ save_