data_421 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 421 _Entry.Title ; 1H Nuclear Magnetic Resonance Assignments and Secondary Structure of Porcine C5ades Arg ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Michael Williamson . P. . 421 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 421 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 388 421 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 4 . . 2010-06-11 . revision BMRB 'Complete natural source information' 421 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 421 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 421 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 421 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 421 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Williamson, Michael P., "1H Nuclear Magnetic Resonance Assignments and Secondary Structure of Porcine C5ades Arg," J. Mol. Biol. 206, 407-410 (1989). ; _Citation.Title ; 1H Nuclear Magnetic Resonance Assignments and Secondary Structure of Porcine C5ades Arg ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 206 _Citation.Journal_issue . _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 407 _Citation.Page_last 410 _Citation.Year 1989 _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.Entry_ID _Citation_author.Citation_ID 1 Michael Williamson . P. . 421 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_complement_protein_C5a _Assembly.Sf_category assembly _Assembly.Sf_framecode system_complement_protein_C5a _Assembly.Entry_ID 421 _Assembly.ID 1 _Assembly.Name 'complement protein C5a' _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 . _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 'complement protein C5a' 1 $complement_protein_C5a . . . . . . . . . 421 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 . PDB 1C5A . . . . . . 421 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'complement protein C5a' system 421 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_complement_protein_C5a _Entity.Sf_category entity _Entity.Sf_framecode complement_protein_C5a _Entity.Entry_ID 421 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'complement protein C5a' _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 ; MLQKKIEEEAAKYKYAMLKK CCYDGAYRNDDETCEERAAR IKIGPKCVKAFKDCCYIANQ VRAEESHKNIQLG ; _Entity.Polymer_seq_one_letter_code ; MLQKKIEEEAAKYKYAMLKK CCYDGAYRNDDETCEERAAR IKIGPKCVKAFKDCCYIANQ VRAEESHKNIQLG ; _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2015-11-24 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 1 no PDB 1C5A . "Three-Dimensional Structure Of Porcine C5adesArg From 1h Nuclear Magnetic Resonance Data" . . . . . 100.00 73 98.63 100.00 2.08e-43 . . . . 421 1 2 no GB AAQ97591 . "complement component C5 [Sus scrofa]" . . . . . 100.00 1677 100.00 100.00 1.29e-43 . . . . 421 1 3 no PRF 1004262A:PDB=1C5A . "complement C5a,des-Arg" . . . . . 100.00 73 100.00 100.00 8.51e-44 . . . . 421 1 4 no REF NP_001001646 . "complement C5 precursor [Sus scrofa]" . . . . . 100.00 1677 100.00 100.00 1.29e-43 . . . . 421 1 5 no SP P01032 . "RecName: Full=Complement C5a anaphylatoxin" . . . . . 100.00 74 98.63 100.00 1.91e-43 . . . . 421 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C5a des arg' variant 421 1 'complement protein C5a' common 421 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 . MET . 421 1 2 . LEU . 421 1 3 . GLN . 421 1 4 . LYS . 421 1 5 . LYS . 421 1 6 . ILE . 421 1 7 . GLU . 421 1 8 . GLU . 421 1 9 . GLU . 421 1 10 . ALA . 421 1 11 . ALA . 421 1 12 . LYS . 421 1 13 . TYR . 421 1 14 . LYS . 421 1 15 . TYR . 421 1 16 . ALA . 421 1 17 . MET . 421 1 18 . LEU . 421 1 19 . LYS . 421 1 20 . LYS . 421 1 21 . CYS . 421 1 22 . CYS . 421 1 23 . TYR . 421 1 24 . ASP . 421 1 25 . GLY . 421 1 26 . ALA . 421 1 27 . TYR . 421 1 28 . ARG . 421 1 29 . ASN . 421 1 30 . ASP . 421 1 31 . ASP . 421 1 32 . GLU . 421 1 33 . THR . 421 1 34 . CYS . 421 1 35 . GLU . 421 1 36 . GLU . 421 1 37 . ARG . 421 1 38 . ALA . 421 1 39 . ALA . 421 1 40 . ARG . 421 1 41 . ILE . 421 1 42 . LYS . 421 1 43 . ILE . 421 1 44 . GLY . 421 1 45 . PRO . 421 1 46 . LYS . 421 1 47 . CYS . 421 1 48 . VAL . 421 1 49 . LYS . 421 1 50 . ALA . 421 1 51 . PHE . 421 1 52 . LYS . 421 1 53 . ASP . 421 1 54 . CYS . 421 1 55 . CYS . 421 1 56 . TYR . 421 1 57 . ILE . 421 1 58 . ALA . 421 1 59 . ASN . 421 1 60 . GLN . 421 1 61 . VAL . 421 1 62 . ARG . 421 1 63 . ALA . 421 1 64 . GLU . 421 1 65 . GLU . 421 1 66 . SER . 421 1 67 . HIS . 421 1 68 . LYS . 421 1 69 . ASN . 421 1 70 . ILE . 421 1 71 . GLN . 421 1 72 . LEU . 421 1 73 . GLY . 421 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 . MET 1 1 421 1 . LEU 2 2 421 1 . GLN 3 3 421 1 . LYS 4 4 421 1 . LYS 5 5 421 1 . ILE 6 6 421 1 . GLU 7 7 421 1 . GLU 8 8 421 1 . GLU 9 9 421 1 . ALA 10 10 421 1 . ALA 11 11 421 1 . LYS 12 12 421 1 . TYR 13 13 421 1 . LYS 14 14 421 1 . TYR 15 15 421 1 . ALA 16 16 421 1 . MET 17 17 421 1 . LEU 18 18 421 1 . LYS 19 19 421 1 . LYS 20 20 421 1 . CYS 21 21 421 1 . CYS 22 22 421 1 . TYR 23 23 421 1 . ASP 24 24 421 1 . GLY 25 25 421 1 . ALA 26 26 421 1 . TYR 27 27 421 1 . ARG 28 28 421 1 . ASN 29 29 421 1 . ASP 30 30 421 1 . ASP 31 31 421 1 . GLU 32 32 421 1 . THR 33 33 421 1 . CYS 34 34 421 1 . GLU 35 35 421 1 . GLU 36 36 421 1 . ARG 37 37 421 1 . ALA 38 38 421 1 . ALA 39 39 421 1 . ARG 40 40 421 1 . ILE 41 41 421 1 . LYS 42 42 421 1 . ILE 43 43 421 1 . GLY 44 44 421 1 . PRO 45 45 421 1 . LYS 46 46 421 1 . CYS 47 47 421 1 . VAL 48 48 421 1 . LYS 49 49 421 1 . ALA 50 50 421 1 . PHE 51 51 421 1 . LYS 52 52 421 1 . ASP 53 53 421 1 . CYS 54 54 421 1 . CYS 55 55 421 1 . TYR 56 56 421 1 . ILE 57 57 421 1 . ALA 58 58 421 1 . ASN 59 59 421 1 . GLN 60 60 421 1 . VAL 61 61 421 1 . ARG 62 62 421 1 . ALA 63 63 421 1 . GLU 64 64 421 1 . GLU 65 65 421 1 . SER 66 66 421 1 . HIS 67 67 421 1 . LYS 68 68 421 1 . ASN 69 69 421 1 . ILE 70 70 421 1 . GLN 71 71 421 1 . LEU 72 72 421 1 . GLY 73 73 421 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 421 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $complement_protein_C5a . 9823 organism . 'Sus scrofa' pig . . Eukaryota Metazoa Sus scrofa generic . . . . . . . . . . . serum . . . . . . . . 421 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 421 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $complement_protein_C5a . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 421 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 421 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 421 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.1 . na 421 1 temperature 303 . K 421 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 421 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 421 _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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 421 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 421 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 421 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 421 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 421 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 421 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 421 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 MET HB2 H 1 2.16 . . 1 . . . . . . . . 421 1 2 . 1 1 1 1 MET HB3 H 1 2.16 . . 1 . . . . . . . . 421 1 3 . 1 1 2 2 LEU H H 1 7.99 . . 1 . . . . . . . . 421 1 4 . 1 1 2 2 LEU HA H 1 4.24 . . 1 . . . . . . . . 421 1 5 . 1 1 2 2 LEU HG H 1 1.16 . . 1 . . . . . . . . 421 1 6 . 1 1 2 2 LEU HD11 H 1 .91 . . 2 . . . . . . . . 421 1 7 . 1 1 2 2 LEU HD12 H 1 .91 . . 2 . . . . . . . . 421 1 8 . 1 1 2 2 LEU HD13 H 1 .91 . . 2 . . . . . . . . 421 1 9 . 1 1 2 2 LEU HD21 H 1 .85 . . 2 . . . . . . . . 421 1 10 . 1 1 2 2 LEU HD22 H 1 .85 . . 2 . . . . . . . . 421 1 11 . 1 1 2 2 LEU HD23 H 1 .85 . . 2 . . . . . . . . 421 1 12 . 1 1 3 3 GLN H H 1 8.64 . . 1 . . . . . . . . 421 1 13 . 1 1 3 3 GLN HA H 1 4.42 . . 1 . . . . . . . . 421 1 14 . 1 1 3 3 GLN HB2 H 1 1.66 . . 1 . . . . . . . . 421 1 15 . 1 1 3 3 GLN HB3 H 1 1.66 . . 1 . . . . . . . . 421 1 16 . 1 1 4 4 LYS H H 1 7.78 . . 1 . . . . . . . . 421 1 17 . 1 1 4 4 LYS HA H 1 3.97 . . 1 . . . . . . . . 421 1 18 . 1 1 5 5 LYS H H 1 8.29 . . 1 . . . . . . . . 421 1 19 . 1 1 5 5 LYS HA H 1 4.13 . . 1 . . . . . . . . 421 1 20 . 1 1 5 5 LYS HB2 H 1 1.96 . . 2 . . . . . . . . 421 1 21 . 1 1 5 5 LYS HB3 H 1 1.74 . . 2 . . . . . . . . 421 1 22 . 1 1 6 6 ILE H H 1 7.8 . . 1 . . . . . . . . 421 1 23 . 1 1 6 6 ILE HA H 1 3.85 . . 1 . . . . . . . . 421 1 24 . 1 1 6 6 ILE HB H 1 2.19 . . 1 . . . . . . . . 421 1 25 . 1 1 6 6 ILE HG12 H 1 1.61 . . 2 . . . . . . . . 421 1 26 . 1 1 6 6 ILE HG13 H 1 1.44 . . 2 . . . . . . . . 421 1 27 . 1 1 6 6 ILE HG21 H 1 .89 . . 1 . . . . . . . . 421 1 28 . 1 1 6 6 ILE HG22 H 1 .89 . . 1 . . . . . . . . 421 1 29 . 1 1 6 6 ILE HG23 H 1 .89 . . 1 . . . . . . . . 421 1 30 . 1 1 6 6 ILE HD11 H 1 .81 . . 1 . . . . . . . . 421 1 31 . 1 1 6 6 ILE HD12 H 1 .81 . . 1 . . . . . . . . 421 1 32 . 1 1 6 6 ILE HD13 H 1 .81 . . 1 . . . . . . . . 421 1 33 . 1 1 7 7 GLU H H 1 8.15 . . 1 . . . . . . . . 421 1 34 . 1 1 7 7 GLU HA H 1 4.32 . . 1 . . . . . . . . 421 1 35 . 1 1 7 7 GLU HB2 H 1 2.19 . . 1 . . . . . . . . 421 1 36 . 1 1 7 7 GLU HB3 H 1 2.19 . . 1 . . . . . . . . 421 1 37 . 1 1 8 8 GLU H H 1 8.25 . . 1 . . . . . . . . 421 1 38 . 1 1 8 8 GLU HA H 1 4.04 . . 1 . . . . . . . . 421 1 39 . 1 1 8 8 GLU HB2 H 1 2.21 . . 1 . . . . . . . . 421 1 40 . 1 1 8 8 GLU HB3 H 1 2.21 . . 1 . . . . . . . . 421 1 41 . 1 1 9 9 GLU H H 1 7.73 . . 1 . . . . . . . . 421 1 42 . 1 1 9 9 GLU HA H 1 4.13 . . 1 . . . . . . . . 421 1 43 . 1 1 9 9 GLU HB2 H 1 2.04 . . 2 . . . . . . . . 421 1 44 . 1 1 9 9 GLU HB3 H 1 1.94 . . 2 . . . . . . . . 421 1 45 . 1 1 10 10 ALA H H 1 8.65 . . 1 . . . . . . . . 421 1 46 . 1 1 10 10 ALA HA H 1 4.11 . . 1 . . . . . . . . 421 1 47 . 1 1 10 10 ALA HB1 H 1 1.35 . . 1 . . . . . . . . 421 1 48 . 1 1 10 10 ALA HB2 H 1 1.35 . . 1 . . . . . . . . 421 1 49 . 1 1 10 10 ALA HB3 H 1 1.35 . . 1 . . . . . . . . 421 1 50 . 1 1 11 11 ALA H H 1 7.58 . . 1 . . . . . . . . 421 1 51 . 1 1 11 11 ALA HA H 1 4 . . 1 . . . . . . . . 421 1 52 . 1 1 11 11 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 421 1 53 . 1 1 11 11 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 421 1 54 . 1 1 11 11 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 421 1 55 . 1 1 12 12 LYS H H 1 7.41 . . 1 . . . . . . . . 421 1 56 . 1 1 12 12 LYS HA H 1 3.93 . . 1 . . . . . . . . 421 1 57 . 1 1 12 12 LYS HB2 H 1 1.51 . . 1 . . . . . . . . 421 1 58 . 1 1 12 12 LYS HB3 H 1 1.51 . . 1 . . . . . . . . 421 1 59 . 1 1 13 13 TYR H H 1 7.46 . . 1 . . . . . . . . 421 1 60 . 1 1 13 13 TYR HA H 1 4.56 . . 1 . . . . . . . . 421 1 61 . 1 1 13 13 TYR HB2 H 1 2.8 . . 1 . . . . . . . . 421 1 62 . 1 1 13 13 TYR HB3 H 1 2.8 . . 1 . . . . . . . . 421 1 63 . 1 1 13 13 TYR HD1 H 1 7.19 . . 1 . . . . . . . . 421 1 64 . 1 1 13 13 TYR HD2 H 1 7.19 . . 1 . . . . . . . . 421 1 65 . 1 1 13 13 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 421 1 66 . 1 1 13 13 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 421 1 67 . 1 1 14 14 LYS H H 1 8.34 . . 1 . . . . . . . . 421 1 68 . 1 1 14 14 LYS HA H 1 4.4 . . 1 . . . . . . . . 421 1 69 . 1 1 15 15 TYR H H 1 7.46 . . 1 . . . . . . . . 421 1 70 . 1 1 15 15 TYR HA H 1 4.63 . . 1 . . . . . . . . 421 1 71 . 1 1 15 15 TYR HB2 H 1 3.43 . . 2 . . . . . . . . 421 1 72 . 1 1 15 15 TYR HB3 H 1 2.72 . . 2 . . . . . . . . 421 1 73 . 1 1 15 15 TYR HD1 H 1 7.32 . . 1 . . . . . . . . 421 1 74 . 1 1 15 15 TYR HD2 H 1 7.32 . . 1 . . . . . . . . 421 1 75 . 1 1 15 15 TYR HE1 H 1 6.98 . . 1 . . . . . . . . 421 1 76 . 1 1 15 15 TYR HE2 H 1 6.98 . . 1 . . . . . . . . 421 1 77 . 1 1 16 16 ALA H H 1 9.12 . . 1 . . . . . . . . 421 1 78 . 1 1 16 16 ALA HA H 1 3.95 . . 1 . . . . . . . . 421 1 79 . 1 1 16 16 ALA HB1 H 1 1.56 . . 1 . . . . . . . . 421 1 80 . 1 1 16 16 ALA HB2 H 1 1.56 . . 1 . . . . . . . . 421 1 81 . 1 1 16 16 ALA HB3 H 1 1.56 . . 1 . . . . . . . . 421 1 82 . 1 1 17 17 MET H H 1 8.79 . . 1 . . . . . . . . 421 1 83 . 1 1 17 17 MET HA H 1 4.22 . . 1 . . . . . . . . 421 1 84 . 1 1 17 17 MET HB2 H 1 1.91 . . 1 . . . . . . . . 421 1 85 . 1 1 17 17 MET HB3 H 1 1.91 . . 1 . . . . . . . . 421 1 86 . 1 1 18 18 LEU H H 1 6.91 . . 1 . . . . . . . . 421 1 87 . 1 1 18 18 LEU HA H 1 3.97 . . 1 . . . . . . . . 421 1 88 . 1 1 18 18 LEU HB2 H 1 1.93 . . 2 . . . . . . . . 421 1 89 . 1 1 18 18 LEU HB3 H 1 1.11 . . 2 . . . . . . . . 421 1 90 . 1 1 18 18 LEU HG H 1 1.77 . . 1 . . . . . . . . 421 1 91 . 1 1 18 18 LEU HD11 H 1 .81 . . 2 . . . . . . . . 421 1 92 . 1 1 18 18 LEU HD12 H 1 .81 . . 2 . . . . . . . . 421 1 93 . 1 1 18 18 LEU HD13 H 1 .81 . . 2 . . . . . . . . 421 1 94 . 1 1 18 18 LEU HD21 H 1 .74 . . 2 . . . . . . . . 421 1 95 . 1 1 18 18 LEU HD22 H 1 .74 . . 2 . . . . . . . . 421 1 96 . 1 1 18 18 LEU HD23 H 1 .74 . . 2 . . . . . . . . 421 1 97 . 1 1 19 19 LYS H H 1 7.7 . . 1 . . . . . . . . 421 1 98 . 1 1 19 19 LYS HA H 1 3.52 . . 1 . . . . . . . . 421 1 99 . 1 1 19 19 LYS HB2 H 1 1.92 . . 1 . . . . . . . . 421 1 100 . 1 1 19 19 LYS HB3 H 1 1.92 . . 1 . . . . . . . . 421 1 101 . 1 1 20 20 LYS H H 1 7.72 . . 1 . . . . . . . . 421 1 102 . 1 1 20 20 LYS HA H 1 3.97 . . 1 . . . . . . . . 421 1 103 . 1 1 20 20 LYS HB2 H 1 2.04 . . 2 . . . . . . . . 421 1 104 . 1 1 20 20 LYS HB3 H 1 1.91 . . 2 . . . . . . . . 421 1 105 . 1 1 21 21 CYS H H 1 7.87 . . 1 . . . . . . . . 421 1 106 . 1 1 21 21 CYS HA H 1 4.39 . . 1 . . . . . . . . 421 1 107 . 1 1 21 21 CYS HB2 H 1 3.54 . . 2 . . . . . . . . 421 1 108 . 1 1 21 21 CYS HB3 H 1 3.37 . . 2 . . . . . . . . 421 1 109 . 1 1 22 22 CYS H H 1 7.5 . . 1 . . . . . . . . 421 1 110 . 1 1 22 22 CYS HA H 1 4 . . 1 . . . . . . . . 421 1 111 . 1 1 22 22 CYS HB2 H 1 3.19 . . 2 . . . . . . . . 421 1 112 . 1 1 22 22 CYS HB3 H 1 2.82 . . 2 . . . . . . . . 421 1 113 . 1 1 23 23 TYR H H 1 8.47 . . 1 . . . . . . . . 421 1 114 . 1 1 23 23 TYR HA H 1 4.08 . . 1 . . . . . . . . 421 1 115 . 1 1 23 23 TYR HB2 H 1 3.1 . . 2 . . . . . . . . 421 1 116 . 1 1 23 23 TYR HB3 H 1 2.97 . . 2 . . . . . . . . 421 1 117 . 1 1 23 23 TYR HD1 H 1 6.97 . . 1 . . . . . . . . 421 1 118 . 1 1 23 23 TYR HD2 H 1 6.97 . . 1 . . . . . . . . 421 1 119 . 1 1 23 23 TYR HE1 H 1 6.64 . . 1 . . . . . . . . 421 1 120 . 1 1 23 23 TYR HE2 H 1 6.64 . . 1 . . . . . . . . 421 1 121 . 1 1 24 24 ASP H H 1 8.86 . . 1 . . . . . . . . 421 1 122 . 1 1 24 24 ASP HA H 1 4.43 . . 1 . . . . . . . . 421 1 123 . 1 1 24 24 ASP HB2 H 1 3.24 . . 2 . . . . . . . . 421 1 124 . 1 1 24 24 ASP HB3 H 1 2.99 . . 2 . . . . . . . . 421 1 125 . 1 1 25 25 GLY H H 1 7.64 . . 1 . . . . . . . . 421 1 126 . 1 1 25 25 GLY HA2 H 1 2.85 . . 1 . . . . . . . . 421 1 127 . 1 1 25 25 GLY HA3 H 1 2.85 . . 1 . . . . . . . . 421 1 128 . 1 1 26 26 ALA H H 1 7.56 . . 1 . . . . . . . . 421 1 129 . 1 1 26 26 ALA HA H 1 3.95 . . 1 . . . . . . . . 421 1 130 . 1 1 26 26 ALA HB1 H 1 1.26 . . 1 . . . . . . . . 421 1 131 . 1 1 26 26 ALA HB2 H 1 1.26 . . 1 . . . . . . . . 421 1 132 . 1 1 26 26 ALA HB3 H 1 1.26 . . 1 . . . . . . . . 421 1 133 . 1 1 27 27 TYR H H 1 7.41 . . 1 . . . . . . . . 421 1 134 . 1 1 27 27 TYR HA H 1 4.67 . . 1 . . . . . . . . 421 1 135 . 1 1 27 27 TYR HB2 H 1 2.81 . . 1 . . . . . . . . 421 1 136 . 1 1 27 27 TYR HB3 H 1 2.81 . . 1 . . . . . . . . 421 1 137 . 1 1 27 27 TYR HD1 H 1 7.19 . . 1 . . . . . . . . 421 1 138 . 1 1 27 27 TYR HD2 H 1 7.19 . . 1 . . . . . . . . 421 1 139 . 1 1 27 27 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 421 1 140 . 1 1 27 27 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 421 1 141 . 1 1 28 28 ARG H H 1 8.43 . . 1 . . . . . . . . 421 1 142 . 1 1 28 28 ARG HA H 1 4.34 . . 1 . . . . . . . . 421 1 143 . 1 1 28 28 ARG HB2 H 1 1.96 . . 1 . . . . . . . . 421 1 144 . 1 1 28 28 ARG HB3 H 1 1.96 . . 1 . . . . . . . . 421 1 145 . 1 1 29 29 ASN H H 1 8.39 . . 1 . . . . . . . . 421 1 146 . 1 1 29 29 ASN HA H 1 4.37 . . 1 . . . . . . . . 421 1 147 . 1 1 29 29 ASN HB2 H 1 3.34 . . 1 . . . . . . . . 421 1 148 . 1 1 29 29 ASN HB3 H 1 3.34 . . 1 . . . . . . . . 421 1 149 . 1 1 30 30 ASP H H 1 8.69 . . 1 . . . . . . . . 421 1 150 . 1 1 30 30 ASP HA H 1 4.64 . . 1 . . . . . . . . 421 1 151 . 1 1 30 30 ASP HB2 H 1 2.58 . . 1 . . . . . . . . 421 1 152 . 1 1 30 30 ASP HB3 H 1 2.58 . . 1 . . . . . . . . 421 1 153 . 1 1 31 31 ASP H H 1 8.79 . . 1 . . . . . . . . 421 1 154 . 1 1 31 31 ASP HA H 1 4.22 . . 1 . . . . . . . . 421 1 155 . 1 1 31 31 ASP HB2 H 1 2.57 . . 2 . . . . . . . . 421 1 156 . 1 1 31 31 ASP HB3 H 1 2.21 . . 2 . . . . . . . . 421 1 157 . 1 1 32 32 GLU H H 1 7.64 . . 1 . . . . . . . . 421 1 158 . 1 1 32 32 GLU HA H 1 4.19 . . 1 . . . . . . . . 421 1 159 . 1 1 32 32 GLU HB2 H 1 2.17 . . 1 . . . . . . . . 421 1 160 . 1 1 32 32 GLU HB3 H 1 2.17 . . 1 . . . . . . . . 421 1 161 . 1 1 33 33 THR H H 1 8.13 . . 1 . . . . . . . . 421 1 162 . 1 1 33 33 THR HA H 1 4.52 . . 1 . . . . . . . . 421 1 163 . 1 1 33 33 THR HB H 1 4.9 . . 1 . . . . . . . . 421 1 164 . 1 1 33 33 THR HG21 H 1 1.37 . . 1 . . . . . . . . 421 1 165 . 1 1 33 33 THR HG22 H 1 1.37 . . 1 . . . . . . . . 421 1 166 . 1 1 33 33 THR HG23 H 1 1.37 . . 1 . . . . . . . . 421 1 167 . 1 1 34 34 CYS H H 1 9.14 . . 1 . . . . . . . . 421 1 168 . 1 1 34 34 CYS HA H 1 4.51 . . 1 . . . . . . . . 421 1 169 . 1 1 34 34 CYS HB2 H 1 2.8 . . 2 . . . . . . . . 421 1 170 . 1 1 34 34 CYS HB3 H 1 2.56 . . 2 . . . . . . . . 421 1 171 . 1 1 35 35 GLU H H 1 8.59 . . 1 . . . . . . . . 421 1 172 . 1 1 35 35 GLU HA H 1 3.98 . . 1 . . . . . . . . 421 1 173 . 1 1 35 35 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 421 1 174 . 1 1 35 35 GLU HB3 H 1 2.02 . . 2 . . . . . . . . 421 1 175 . 1 1 36 36 GLU H H 1 7.79 . . 1 . . . . . . . . 421 1 176 . 1 1 36 36 GLU HA H 1 4.01 . . 1 . . . . . . . . 421 1 177 . 1 1 36 36 GLU HB2 H 1 2.5 . . 2 . . . . . . . . 421 1 178 . 1 1 36 36 GLU HB3 H 1 2.24 . . 2 . . . . . . . . 421 1 179 . 1 1 37 37 ARG H H 1 8.26 . . 1 . . . . . . . . 421 1 180 . 1 1 37 37 ARG HA H 1 3.96 . . 1 . . . . . . . . 421 1 181 . 1 1 37 37 ARG HB2 H 1 1.91 . . 2 . . . . . . . . 421 1 182 . 1 1 37 37 ARG HB3 H 1 1.76 . . 2 . . . . . . . . 421 1 183 . 1 1 38 38 ALA H H 1 8.24 . . 1 . . . . . . . . 421 1 184 . 1 1 38 38 ALA HA H 1 3.3 . . 1 . . . . . . . . 421 1 185 . 1 1 38 38 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 421 1 186 . 1 1 38 38 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 421 1 187 . 1 1 38 38 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 421 1 188 . 1 1 39 39 ALA H H 1 7.28 . . 1 . . . . . . . . 421 1 189 . 1 1 39 39 ALA HA H 1 4.12 . . 1 . . . . . . . . 421 1 190 . 1 1 39 39 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 421 1 191 . 1 1 39 39 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 421 1 192 . 1 1 39 39 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 421 1 193 . 1 1 40 40 ARG H H 1 7.01 . . 1 . . . . . . . . 421 1 194 . 1 1 40 40 ARG HA H 1 4.24 . . 1 . . . . . . . . 421 1 195 . 1 1 40 40 ARG HB2 H 1 1.73 . . 2 . . . . . . . . 421 1 196 . 1 1 40 40 ARG HB3 H 1 1.64 . . 2 . . . . . . . . 421 1 197 . 1 1 41 41 ILE H H 1 7.2 . . 1 . . . . . . . . 421 1 198 . 1 1 41 41 ILE HA H 1 3.85 . . 1 . . . . . . . . 421 1 199 . 1 1 41 41 ILE HB H 1 1.95 . . 1 . . . . . . . . 421 1 200 . 1 1 41 41 ILE HG12 H 1 1.03 . . 2 . . . . . . . . 421 1 201 . 1 1 41 41 ILE HG13 H 1 .92 . . 2 . . . . . . . . 421 1 202 . 1 1 41 41 ILE HG21 H 1 .73 . . 1 . . . . . . . . 421 1 203 . 1 1 41 41 ILE HG22 H 1 .73 . . 1 . . . . . . . . 421 1 204 . 1 1 41 41 ILE HG23 H 1 .73 . . 1 . . . . . . . . 421 1 205 . 1 1 41 41 ILE HD11 H 1 .35 . . 1 . . . . . . . . 421 1 206 . 1 1 41 41 ILE HD12 H 1 .35 . . 1 . . . . . . . . 421 1 207 . 1 1 41 41 ILE HD13 H 1 .35 . . 1 . . . . . . . . 421 1 208 . 1 1 42 42 LYS H H 1 8.96 . . 1 . . . . . . . . 421 1 209 . 1 1 42 42 LYS HA H 1 4.51 . . 1 . . . . . . . . 421 1 210 . 1 1 42 42 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 421 1 211 . 1 1 42 42 LYS HB3 H 1 1.67 . . 2 . . . . . . . . 421 1 212 . 1 1 43 43 ILE H H 1 6.76 . . 1 . . . . . . . . 421 1 213 . 1 1 43 43 ILE HA H 1 4.16 . . 1 . . . . . . . . 421 1 214 . 1 1 43 43 ILE HB H 1 1.91 . . 1 . . . . . . . . 421 1 215 . 1 1 43 43 ILE HG12 H 1 1.6 . . 2 . . . . . . . . 421 1 216 . 1 1 43 43 ILE HG13 H 1 1.38 . . 2 . . . . . . . . 421 1 217 . 1 1 43 43 ILE HG21 H 1 .96 . . 1 . . . . . . . . 421 1 218 . 1 1 43 43 ILE HG22 H 1 .96 . . 1 . . . . . . . . 421 1 219 . 1 1 43 43 ILE HG23 H 1 .96 . . 1 . . . . . . . . 421 1 220 . 1 1 43 43 ILE HD11 H 1 .91 . . 1 . . . . . . . . 421 1 221 . 1 1 43 43 ILE HD12 H 1 .91 . . 1 . . . . . . . . 421 1 222 . 1 1 43 43 ILE HD13 H 1 .91 . . 1 . . . . . . . . 421 1 223 . 1 1 44 44 GLY H H 1 7.65 . . 1 . . . . . . . . 421 1 224 . 1 1 44 44 GLY HA2 H 1 4.7 . . 2 . . . . . . . . 421 1 225 . 1 1 44 44 GLY HA3 H 1 3.85 . . 2 . . . . . . . . 421 1 226 . 1 1 45 45 PRO HA H 1 4.37 . . 1 . . . . . . . . 421 1 227 . 1 1 45 45 PRO HB2 H 1 1.85 . . 2 . . . . . . . . 421 1 228 . 1 1 45 45 PRO HB3 H 1 1.68 . . 2 . . . . . . . . 421 1 229 . 1 1 45 45 PRO HG2 H 1 2.11 . . 1 . . . . . . . . 421 1 230 . 1 1 45 45 PRO HG3 H 1 2.11 . . 1 . . . . . . . . 421 1 231 . 1 1 45 45 PRO HD2 H 1 3.85 . . 2 . . . . . . . . 421 1 232 . 1 1 45 45 PRO HD3 H 1 3.59 . . 2 . . . . . . . . 421 1 233 . 1 1 46 46 LYS H H 1 8.57 . . 1 . . . . . . . . 421 1 234 . 1 1 46 46 LYS HA H 1 4.19 . . 1 . . . . . . . . 421 1 235 . 1 1 46 46 LYS HB2 H 1 1.95 . . 2 . . . . . . . . 421 1 236 . 1 1 46 46 LYS HB3 H 1 1.86 . . 2 . . . . . . . . 421 1 237 . 1 1 47 47 CYS H H 1 7.82 . . 1 . . . . . . . . 421 1 238 . 1 1 47 47 CYS HA H 1 4.18 . . 1 . . . . . . . . 421 1 239 . 1 1 47 47 CYS HB2 H 1 3.03 . . 2 . . . . . . . . 421 1 240 . 1 1 47 47 CYS HB3 H 1 2.89 . . 2 . . . . . . . . 421 1 241 . 1 1 48 48 VAL H H 1 7.88 . . 1 . . . . . . . . 421 1 242 . 1 1 48 48 VAL HA H 1 3.4 . . 1 . . . . . . . . 421 1 243 . 1 1 48 48 VAL HB H 1 2.13 . . 1 . . . . . . . . 421 1 244 . 1 1 48 48 VAL HG11 H 1 .97 . . 2 . . . . . . . . 421 1 245 . 1 1 48 48 VAL HG12 H 1 .97 . . 2 . . . . . . . . 421 1 246 . 1 1 48 48 VAL HG13 H 1 .97 . . 2 . . . . . . . . 421 1 247 . 1 1 48 48 VAL HG21 H 1 .94 . . 2 . . . . . . . . 421 1 248 . 1 1 48 48 VAL HG22 H 1 .94 . . 2 . . . . . . . . 421 1 249 . 1 1 48 48 VAL HG23 H 1 .94 . . 2 . . . . . . . . 421 1 250 . 1 1 49 49 LYS H H 1 7.86 . . 1 . . . . . . . . 421 1 251 . 1 1 49 49 LYS HA H 1 3.98 . . 1 . . . . . . . . 421 1 252 . 1 1 49 49 LYS HB2 H 1 2.03 . . 2 . . . . . . . . 421 1 253 . 1 1 49 49 LYS HB3 H 1 1.94 . . 2 . . . . . . . . 421 1 254 . 1 1 50 50 ALA H H 1 7.6 . . 1 . . . . . . . . 421 1 255 . 1 1 50 50 ALA HA H 1 4.22 . . 1 . . . . . . . . 421 1 256 . 1 1 50 50 ALA HB1 H 1 .93 . . 1 . . . . . . . . 421 1 257 . 1 1 50 50 ALA HB2 H 1 .93 . . 1 . . . . . . . . 421 1 258 . 1 1 50 50 ALA HB3 H 1 .93 . . 1 . . . . . . . . 421 1 259 . 1 1 51 51 PHE H H 1 8.79 . . 1 . . . . . . . . 421 1 260 . 1 1 51 51 PHE HA H 1 4.14 . . 1 . . . . . . . . 421 1 261 . 1 1 51 51 PHE HB2 H 1 3.35 . . 2 . . . . . . . . 421 1 262 . 1 1 51 51 PHE HB3 H 1 2.89 . . 2 . . . . . . . . 421 1 263 . 1 1 51 51 PHE HD1 H 1 7.14 . . 1 . . . . . . . . 421 1 264 . 1 1 51 51 PHE HD2 H 1 7.14 . . 1 . . . . . . . . 421 1 265 . 1 1 51 51 PHE HE1 H 1 7.24 . . 1 . . . . . . . . 421 1 266 . 1 1 51 51 PHE HE2 H 1 7.24 . . 1 . . . . . . . . 421 1 267 . 1 1 51 51 PHE HZ H 1 7.23 . . 1 . . . . . . . . 421 1 268 . 1 1 52 52 LYS H H 1 8.95 . . 1 . . . . . . . . 421 1 269 . 1 1 52 52 LYS HA H 1 3.58 . . 1 . . . . . . . . 421 1 270 . 1 1 52 52 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 421 1 271 . 1 1 52 52 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 421 1 272 . 1 1 53 53 ASP H H 1 8.29 . . 1 . . . . . . . . 421 1 273 . 1 1 53 53 ASP HA H 1 4.48 . . 1 . . . . . . . . 421 1 274 . 1 1 53 53 ASP HB2 H 1 3.09 . . 2 . . . . . . . . 421 1 275 . 1 1 53 53 ASP HB3 H 1 2.88 . . 2 . . . . . . . . 421 1 276 . 1 1 54 54 CYS H H 1 8.03 . . 1 . . . . . . . . 421 1 277 . 1 1 54 54 CYS HA H 1 3.82 . . 1 . . . . . . . . 421 1 278 . 1 1 54 54 CYS HB2 H 1 3.11 . . 2 . . . . . . . . 421 1 279 . 1 1 54 54 CYS HB3 H 1 2.86 . . 2 . . . . . . . . 421 1 280 . 1 1 55 55 CYS H H 1 8.57 . . 1 . . . . . . . . 421 1 281 . 1 1 55 55 CYS HA H 1 3.94 . . 1 . . . . . . . . 421 1 282 . 1 1 55 55 CYS HB2 H 1 2.87 . . 2 . . . . . . . . 421 1 283 . 1 1 55 55 CYS HB3 H 1 2.63 . . 2 . . . . . . . . 421 1 284 . 1 1 56 56 TYR H H 1 8.54 . . 1 . . . . . . . . 421 1 285 . 1 1 56 56 TYR HA H 1 4.38 . . 1 . . . . . . . . 421 1 286 . 1 1 56 56 TYR HB2 H 1 3.19 . . 1 . . . . . . . . 421 1 287 . 1 1 56 56 TYR HB3 H 1 3.19 . . 1 . . . . . . . . 421 1 288 . 1 1 56 56 TYR HD1 H 1 7.33 . . 1 . . . . . . . . 421 1 289 . 1 1 56 56 TYR HD2 H 1 7.33 . . 1 . . . . . . . . 421 1 290 . 1 1 56 56 TYR HE1 H 1 6.83 . . 1 . . . . . . . . 421 1 291 . 1 1 56 56 TYR HE2 H 1 6.83 . . 1 . . . . . . . . 421 1 292 . 1 1 57 57 ILE H H 1 7.78 . . 1 . . . . . . . . 421 1 293 . 1 1 57 57 ILE HA H 1 3.76 . . 1 . . . . . . . . 421 1 294 . 1 1 57 57 ILE HB H 1 1.71 . . 1 . . . . . . . . 421 1 295 . 1 1 57 57 ILE HG12 H 1 1.76 . . 2 . . . . . . . . 421 1 296 . 1 1 57 57 ILE HG13 H 1 1.26 . . 2 . . . . . . . . 421 1 297 . 1 1 57 57 ILE HG21 H 1 .75 . . 1 . . . . . . . . 421 1 298 . 1 1 57 57 ILE HG22 H 1 .75 . . 1 . . . . . . . . 421 1 299 . 1 1 57 57 ILE HG23 H 1 .75 . . 1 . . . . . . . . 421 1 300 . 1 1 57 57 ILE HD11 H 1 .78 . . 1 . . . . . . . . 421 1 301 . 1 1 57 57 ILE HD12 H 1 .78 . . 1 . . . . . . . . 421 1 302 . 1 1 57 57 ILE HD13 H 1 .78 . . 1 . . . . . . . . 421 1 303 . 1 1 58 58 ALA H H 1 8.44 . . 1 . . . . . . . . 421 1 304 . 1 1 58 58 ALA HA H 1 4.04 . . 1 . . . . . . . . 421 1 305 . 1 1 58 58 ALA HB1 H 1 1.6 . . 1 . . . . . . . . 421 1 306 . 1 1 58 58 ALA HB2 H 1 1.6 . . 1 . . . . . . . . 421 1 307 . 1 1 58 58 ALA HB3 H 1 1.6 . . 1 . . . . . . . . 421 1 308 . 1 1 59 59 ASN H H 1 8.03 . . 1 . . . . . . . . 421 1 309 . 1 1 59 59 ASN HA H 1 4.42 . . 1 . . . . . . . . 421 1 310 . 1 1 59 59 ASN HB2 H 1 3.02 . . 2 . . . . . . . . 421 1 311 . 1 1 59 59 ASN HB3 H 1 2.89 . . 2 . . . . . . . . 421 1 312 . 1 1 60 60 GLN H H 1 8.06 . . 1 . . . . . . . . 421 1 313 . 1 1 60 60 GLN HA H 1 4.14 . . 1 . . . . . . . . 421 1 314 . 1 1 60 60 GLN HB2 H 1 2.2 . . 1 . . . . . . . . 421 1 315 . 1 1 60 60 GLN HB3 H 1 2.2 . . 1 . . . . . . . . 421 1 316 . 1 1 61 61 VAL H H 1 8.38 . . 1 . . . . . . . . 421 1 317 . 1 1 61 61 VAL HA H 1 3.78 . . 1 . . . . . . . . 421 1 318 . 1 1 61 61 VAL HB H 1 2.2 . . 1 . . . . . . . . 421 1 319 . 1 1 61 61 VAL HG11 H 1 1.04 . . 2 . . . . . . . . 421 1 320 . 1 1 61 61 VAL HG12 H 1 1.04 . . 2 . . . . . . . . 421 1 321 . 1 1 61 61 VAL HG13 H 1 1.04 . . 2 . . . . . . . . 421 1 322 . 1 1 61 61 VAL HG21 H 1 .94 . . 2 . . . . . . . . 421 1 323 . 1 1 61 61 VAL HG22 H 1 .94 . . 2 . . . . . . . . 421 1 324 . 1 1 61 61 VAL HG23 H 1 .94 . . 2 . . . . . . . . 421 1 325 . 1 1 62 62 ARG H H 1 8.17 . . 1 . . . . . . . . 421 1 326 . 1 1 62 62 ARG HA H 1 4.23 . . 1 . . . . . . . . 421 1 327 . 1 1 62 62 ARG HB2 H 1 1.94 . . 2 . . . . . . . . 421 1 328 . 1 1 62 62 ARG HB3 H 1 1.84 . . 2 . . . . . . . . 421 1 329 . 1 1 63 63 ALA H H 1 7.92 . . 1 . . . . . . . . 421 1 330 . 1 1 63 63 ALA HA H 1 4.26 . . 1 . . . . . . . . 421 1 331 . 1 1 63 63 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 421 1 332 . 1 1 63 63 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 421 1 333 . 1 1 63 63 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 421 1 334 . 1 1 64 64 GLU H H 1 7.95 . . 1 . . . . . . . . 421 1 335 . 1 1 64 64 GLU HA H 1 4.21 . . 1 . . . . . . . . 421 1 336 . 1 1 64 64 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 421 1 337 . 1 1 64 64 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 421 1 338 . 1 1 65 65 GLU H H 1 8.06 . . 1 . . . . . . . . 421 1 339 . 1 1 65 65 GLU HA H 1 4.25 . . 1 . . . . . . . . 421 1 340 . 1 1 65 65 GLU HB2 H 1 2.19 . . 2 . . . . . . . . 421 1 341 . 1 1 65 65 GLU HB3 H 1 2.02 . . 2 . . . . . . . . 421 1 342 . 1 1 66 66 SER H H 1 7.92 . . 1 . . . . . . . . 421 1 343 . 1 1 66 66 SER HA H 1 4.43 . . 1 . . . . . . . . 421 1 344 . 1 1 66 66 SER HB2 H 1 4.01 . . 2 . . . . . . . . 421 1 345 . 1 1 66 66 SER HB3 H 1 3.92 . . 2 . . . . . . . . 421 1 346 . 1 1 67 67 HIS H H 1 8.18 . . 1 . . . . . . . . 421 1 347 . 1 1 67 67 HIS HA H 1 4.71 . . 1 . . . . . . . . 421 1 348 . 1 1 67 67 HIS HB2 H 1 3.32 . . 2 . . . . . . . . 421 1 349 . 1 1 67 67 HIS HB3 H 1 3.26 . . 2 . . . . . . . . 421 1 350 . 1 1 67 67 HIS HD2 H 1 7.31 . . 1 . . . . . . . . 421 1 351 . 1 1 67 67 HIS HE1 H 1 8.63 . . 1 . . . . . . . . 421 1 352 . 1 1 68 68 LYS H H 1 8.79 . . 1 . . . . . . . . 421 1 353 . 1 1 68 68 LYS HA H 1 4.17 . . 1 . . . . . . . . 421 1 354 . 1 1 68 68 LYS HB2 H 1 1.67 . . 1 . . . . . . . . 421 1 355 . 1 1 68 68 LYS HB3 H 1 1.67 . . 1 . . . . . . . . 421 1 356 . 1 1 69 69 ASN H H 1 8.64 . . 1 . . . . . . . . 421 1 357 . 1 1 69 69 ASN HA H 1 4.17 . . 1 . . . . . . . . 421 1 358 . 1 1 69 69 ASN HB2 H 1 2.49 . . 2 . . . . . . . . 421 1 359 . 1 1 69 69 ASN HB3 H 1 2.04 . . 2 . . . . . . . . 421 1 360 . 1 1 70 70 ILE H H 1 8.04 . . 1 . . . . . . . . 421 1 361 . 1 1 70 70 ILE HA H 1 4.18 . . 1 . . . . . . . . 421 1 362 . 1 1 70 70 ILE HB H 1 1.89 . . 1 . . . . . . . . 421 1 363 . 1 1 70 70 ILE HG12 H 1 1.42 . . 2 . . . . . . . . 421 1 364 . 1 1 70 70 ILE HG13 H 1 1.16 . . 2 . . . . . . . . 421 1 365 . 1 1 70 70 ILE HG21 H 1 .91 . . 1 . . . . . . . . 421 1 366 . 1 1 70 70 ILE HG22 H 1 .91 . . 1 . . . . . . . . 421 1 367 . 1 1 70 70 ILE HG23 H 1 .91 . . 1 . . . . . . . . 421 1 368 . 1 1 70 70 ILE HD11 H 1 .83 . . 1 . . . . . . . . 421 1 369 . 1 1 70 70 ILE HD12 H 1 .83 . . 1 . . . . . . . . 421 1 370 . 1 1 70 70 ILE HD13 H 1 .83 . . 1 . . . . . . . . 421 1 371 . 1 1 71 71 GLN H H 1 8.18 . . 1 . . . . . . . . 421 1 372 . 1 1 71 71 GLN HA H 1 4.26 . . 1 . . . . . . . . 421 1 373 . 1 1 71 71 GLN HB2 H 1 1.92 . . 2 . . . . . . . . 421 1 374 . 1 1 71 71 GLN HB3 H 1 1.76 . . 2 . . . . . . . . 421 1 375 . 1 1 72 72 LEU H H 1 8.26 . . 1 . . . . . . . . 421 1 376 . 1 1 72 72 LEU HA H 1 4.38 . . 1 . . . . . . . . 421 1 377 . 1 1 72 72 LEU HB2 H 1 1.66 . . 2 . . . . . . . . 421 1 378 . 1 1 72 72 LEU HB3 H 1 1.35 . . 2 . . . . . . . . 421 1 379 . 1 1 72 72 LEU HG H 1 1.43 . . 1 . . . . . . . . 421 1 380 . 1 1 72 72 LEU HD11 H 1 .9 . . 2 . . . . . . . . 421 1 381 . 1 1 72 72 LEU HD12 H 1 .9 . . 2 . . . . . . . . 421 1 382 . 1 1 72 72 LEU HD13 H 1 .9 . . 2 . . . . . . . . 421 1 383 . 1 1 72 72 LEU HD21 H 1 .83 . . 2 . . . . . . . . 421 1 384 . 1 1 72 72 LEU HD22 H 1 .83 . . 2 . . . . . . . . 421 1 385 . 1 1 72 72 LEU HD23 H 1 .83 . . 2 . . . . . . . . 421 1 386 . 1 1 73 73 GLY H H 1 8.16 . . 1 . . . . . . . . 421 1 387 . 1 1 73 73 GLY HA2 H 1 4.44 . . 2 . . . . . . . . 421 1 388 . 1 1 73 73 GLY HA3 H 1 3.89 . . 2 . . . . . . . . 421 1 stop_ save_