data_440 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 440 _Entry.Title ; Secondary structure of complement component C3a anaphylatoxin in solution as determined by NMR spectroscopy: Differences between crystal and solution conformations ; _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 David Nettesheim . G. . 440 2 Rohinton Edalji . P. . 440 3 Karl Mollison . W. . 440 4 Jonathan Greer . . . 440 5 Erik Zuiderweg . R.P. . 440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 382 440 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' 440 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 440 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 440 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 440 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 440 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Nettesheim, David G., Edalji, Rohinton P., Mollison, Karl W., Greer, Jonathan, Zuiderweg, Erik R. P., "Secondary structure of complement component C3a anaphylatoxin in solution as determined by NMR spectroscopy: Differences between crystal and solution conformations," Proc. Natl. Acad. Sci. U.S.A. 85, 5036-5040 (1988). ; _Citation.Title ; Secondary structure of complement component C3a anaphylatoxin in solution as determined by NMR spectroscopy: Differences between crystal and solution conformations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 85 _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 5036 _Citation.Page_last 5040 _Citation.Year 1988 _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 David Nettesheim . G. . 440 1 2 Rohinton Edalji . P. . 440 1 3 Karl Mollison . W. . 440 1 4 Jonathan Greer . . . 440 1 5 Erik Zuiderweg . R.P. . 440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_complement_protein_C3a _Assembly.Sf_category assembly _Assembly.Sf_framecode system_complement_protein_C3a _Assembly.Entry_ID 440 _Assembly.ID 1 _Assembly.Name 'complement protein C3a' _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 C3a' 1 $complement_protein_C3a . . . . . . . . . 440 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'complement protein C3a' system 440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_complement_protein_C3a _Entity.Sf_category entity _Entity.Sf_framecode complement_protein_C3a _Entity.Entry_ID 440 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'complement protein C3a' _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 ; SVQLTEKRMNKVGKYPKELR KCCEDGMRQNPMRFSCERRT RFISLGEACKKVFLDCCNYI TELRRQHARASHLGLA ; _Entity.Polymer_seq_one_letter_code ; SVQLTEKRMNKVGKYPKELR KCCEDGMRQNPMRFSCERRT RFISLGEACKKVFLDCCNYI TELRRQHARASHLGLA ; _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 76 _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 2014-05-12 loop_ _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 no GB AAA72712 . "synthetic human C3a gene [synthetic construct]" . . . . . 100.00 78 98.68 100.00 9.60e-48 . . . . 440 1 no GB AAA73037 . "C3a [synthetic construct]" . . . . . 100.00 78 97.37 100.00 4.22e-47 . . . . 440 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'complement protein C3a' common 440 1 'residues 1-76' variant 440 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 . SER . 440 1 2 . VAL . 440 1 3 . GLN . 440 1 4 . LEU . 440 1 5 . THR . 440 1 6 . GLU . 440 1 7 . LYS . 440 1 8 . ARG . 440 1 9 . MET . 440 1 10 . ASN . 440 1 11 . LYS . 440 1 12 . VAL . 440 1 13 . GLY . 440 1 14 . LYS . 440 1 15 . TYR . 440 1 16 . PRO . 440 1 17 . LYS . 440 1 18 . GLU . 440 1 19 . LEU . 440 1 20 . ARG . 440 1 21 . LYS . 440 1 22 . CYS . 440 1 23 . CYS . 440 1 24 . GLU . 440 1 25 . ASP . 440 1 26 . GLY . 440 1 27 . MET . 440 1 28 . ARG . 440 1 29 . GLN . 440 1 30 . ASN . 440 1 31 . PRO . 440 1 32 . MET . 440 1 33 . ARG . 440 1 34 . PHE . 440 1 35 . SER . 440 1 36 . CYS . 440 1 37 . GLU . 440 1 38 . ARG . 440 1 39 . ARG . 440 1 40 . THR . 440 1 41 . ARG . 440 1 42 . PHE . 440 1 43 . ILE . 440 1 44 . SER . 440 1 45 . LEU . 440 1 46 . GLY . 440 1 47 . GLU . 440 1 48 . ALA . 440 1 49 . CYS . 440 1 50 . LYS . 440 1 51 . LYS . 440 1 52 . VAL . 440 1 53 . PHE . 440 1 54 . LEU . 440 1 55 . ASP . 440 1 56 . CYS . 440 1 57 . CYS . 440 1 58 . ASN . 440 1 59 . TYR . 440 1 60 . ILE . 440 1 61 . THR . 440 1 62 . GLU . 440 1 63 . LEU . 440 1 64 . ARG . 440 1 65 . ARG . 440 1 66 . GLN . 440 1 67 . HIS . 440 1 68 . ALA . 440 1 69 . ARG . 440 1 70 . ALA . 440 1 71 . SER . 440 1 72 . HIS . 440 1 73 . LEU . 440 1 74 . GLY . 440 1 75 . LEU . 440 1 76 . ALA . 440 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 . SER 1 1 440 1 . VAL 2 2 440 1 . GLN 3 3 440 1 . LEU 4 4 440 1 . THR 5 5 440 1 . GLU 6 6 440 1 . LYS 7 7 440 1 . ARG 8 8 440 1 . MET 9 9 440 1 . ASN 10 10 440 1 . LYS 11 11 440 1 . VAL 12 12 440 1 . GLY 13 13 440 1 . LYS 14 14 440 1 . TYR 15 15 440 1 . PRO 16 16 440 1 . LYS 17 17 440 1 . GLU 18 18 440 1 . LEU 19 19 440 1 . ARG 20 20 440 1 . LYS 21 21 440 1 . CYS 22 22 440 1 . CYS 23 23 440 1 . GLU 24 24 440 1 . ASP 25 25 440 1 . GLY 26 26 440 1 . MET 27 27 440 1 . ARG 28 28 440 1 . GLN 29 29 440 1 . ASN 30 30 440 1 . PRO 31 31 440 1 . MET 32 32 440 1 . ARG 33 33 440 1 . PHE 34 34 440 1 . SER 35 35 440 1 . CYS 36 36 440 1 . GLU 37 37 440 1 . ARG 38 38 440 1 . ARG 39 39 440 1 . THR 40 40 440 1 . ARG 41 41 440 1 . PHE 42 42 440 1 . ILE 43 43 440 1 . SER 44 44 440 1 . LEU 45 45 440 1 . GLY 46 46 440 1 . GLU 47 47 440 1 . ALA 48 48 440 1 . CYS 49 49 440 1 . LYS 50 50 440 1 . LYS 51 51 440 1 . VAL 52 52 440 1 . PHE 53 53 440 1 . LEU 54 54 440 1 . ASP 55 55 440 1 . CYS 56 56 440 1 . CYS 57 57 440 1 . ASN 58 58 440 1 . TYR 59 59 440 1 . ILE 60 60 440 1 . THR 61 61 440 1 . GLU 62 62 440 1 . LEU 63 63 440 1 . ARG 64 64 440 1 . ARG 65 65 440 1 . GLN 66 66 440 1 . HIS 67 67 440 1 . ALA 68 68 440 1 . ARG 69 69 440 1 . ALA 70 70 440 1 . SER 71 71 440 1 . HIS 72 72 440 1 . LEU 73 73 440 1 . GLY 74 74 440 1 . LEU 75 75 440 1 . ALA 76 76 440 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 440 _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_C3a . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens generic . . . . . . . . . . . serum . . . . . . . . 440 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 440 _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_C3a . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 440 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 440 _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 440 _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 . na 440 1 temperature 293 . K 440 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 440 _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 440 _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' . . 440 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 440 _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 . . . . . . . . . . . . . . . . 440 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 440 _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 . H2O/HDO . . . . . ppm 4.85 . . . . . . 1 $entry_citation . . 1 $entry_citation 440 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 440 _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 . 440 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 SER HA H 1 4.25 . . 1 . . . . . . . . 440 1 2 . 1 1 1 1 SER HB2 H 1 4.04 . . 1 . . . . . . . . 440 1 3 . 1 1 1 1 SER HB3 H 1 4.04 . . 1 . . . . . . . . 440 1 4 . 1 1 2 2 VAL H H 1 8.79 . . 1 . . . . . . . . 440 1 5 . 1 1 2 2 VAL HA H 1 4.12 . . 1 . . . . . . . . 440 1 6 . 1 1 2 2 VAL HB H 1 2.06 . . 1 . . . . . . . . 440 1 7 . 1 1 2 2 VAL HG11 H 1 .98 . . 1 . . . . . . . . 440 1 8 . 1 1 2 2 VAL HG12 H 1 .98 . . 1 . . . . . . . . 440 1 9 . 1 1 2 2 VAL HG13 H 1 .98 . . 1 . . . . . . . . 440 1 10 . 1 1 2 2 VAL HG21 H 1 .98 . . 1 . . . . . . . . 440 1 11 . 1 1 2 2 VAL HG22 H 1 .98 . . 1 . . . . . . . . 440 1 12 . 1 1 2 2 VAL HG23 H 1 .98 . . 1 . . . . . . . . 440 1 13 . 1 1 3 3 GLN H H 1 8.62 . . 1 . . . . . . . . 440 1 14 . 1 1 3 3 GLN HA H 1 4.29 . . 1 . . . . . . . . 440 1 15 . 1 1 3 3 GLN HB2 H 1 2.01 . . 2 . . . . . . . . 440 1 16 . 1 1 3 3 GLN HB3 H 1 2.1 . . 2 . . . . . . . . 440 1 17 . 1 1 3 3 GLN HG2 H 1 2.4 . . 1 . . . . . . . . 440 1 18 . 1 1 3 3 GLN HG3 H 1 2.4 . . 1 . . . . . . . . 440 1 19 . 1 1 3 3 GLN HE21 H 1 7.51 . . 2 . . . . . . . . 440 1 20 . 1 1 3 3 GLN HE22 H 1 6.89 . . 2 . . . . . . . . 440 1 21 . 1 1 4 4 LEU H H 1 8.32 . . 1 . . . . . . . . 440 1 22 . 1 1 4 4 LEU HA H 1 4.26 . . 1 . . . . . . . . 440 1 23 . 1 1 4 4 LEU HD11 H 1 .82 . . 2 . . . . . . . . 440 1 24 . 1 1 4 4 LEU HD12 H 1 .82 . . 2 . . . . . . . . 440 1 25 . 1 1 4 4 LEU HD13 H 1 .82 . . 2 . . . . . . . . 440 1 26 . 1 1 4 4 LEU HD21 H 1 .86 . . 2 . . . . . . . . 440 1 27 . 1 1 4 4 LEU HD22 H 1 .86 . . 2 . . . . . . . . 440 1 28 . 1 1 4 4 LEU HD23 H 1 .86 . . 2 . . . . . . . . 440 1 29 . 1 1 5 5 THR H H 1 8.02 . . 1 . . . . . . . . 440 1 30 . 1 1 5 5 THR HA H 1 4.04 . . 1 . . . . . . . . 440 1 31 . 1 1 5 5 THR HB H 1 4.27 . . 1 . . . . . . . . 440 1 32 . 1 1 5 5 THR HG21 H 1 1.25 . . 1 . . . . . . . . 440 1 33 . 1 1 5 5 THR HG22 H 1 1.25 . . 1 . . . . . . . . 440 1 34 . 1 1 5 5 THR HG23 H 1 1.25 . . 1 . . . . . . . . 440 1 35 . 1 1 6 6 GLU H H 1 8.25 . . 1 . . . . . . . . 440 1 36 . 1 1 6 6 GLU HA H 1 4.16 . . 1 . . . . . . . . 440 1 37 . 1 1 6 6 GLU HB2 H 1 2.13 . . 1 . . . . . . . . 440 1 38 . 1 1 6 6 GLU HB3 H 1 2.13 . . 1 . . . . . . . . 440 1 39 . 1 1 6 6 GLU HG2 H 1 2.46 . . 2 . . . . . . . . 440 1 40 . 1 1 6 6 GLU HG3 H 1 2.53 . . 2 . . . . . . . . 440 1 41 . 1 1 7 7 LYS H H 1 8.17 . . 1 . . . . . . . . 440 1 42 . 1 1 7 7 LYS HA H 1 4.17 . . 1 . . . . . . . . 440 1 43 . 1 1 7 7 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 440 1 44 . 1 1 7 7 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 440 1 45 . 1 1 8 8 ARG H H 1 8.29 . . 1 . . . . . . . . 440 1 46 . 1 1 8 8 ARG HA H 1 4.05 . . 1 . . . . . . . . 440 1 47 . 1 1 8 8 ARG HB2 H 1 1.95 . . 1 . . . . . . . . 440 1 48 . 1 1 8 8 ARG HB3 H 1 1.95 . . 1 . . . . . . . . 440 1 49 . 1 1 9 9 MET H H 1 8.29 . . 1 . . . . . . . . 440 1 50 . 1 1 9 9 MET HA H 1 4.27 . . 1 . . . . . . . . 440 1 51 . 1 1 9 9 MET HB2 H 1 2.11 . . 1 . . . . . . . . 440 1 52 . 1 1 9 9 MET HB3 H 1 2.11 . . 1 . . . . . . . . 440 1 53 . 1 1 9 9 MET HG2 H 1 2.57 . . 2 . . . . . . . . 440 1 54 . 1 1 9 9 MET HG3 H 1 2.69 . . 2 . . . . . . . . 440 1 55 . 1 1 10 10 ASN H H 1 8.47 . . 1 . . . . . . . . 440 1 56 . 1 1 10 10 ASN HA H 1 4.43 . . 1 . . . . . . . . 440 1 57 . 1 1 10 10 ASN HB2 H 1 2.9 . . 2 . . . . . . . . 440 1 58 . 1 1 10 10 ASN HB3 H 1 2.81 . . 2 . . . . . . . . 440 1 59 . 1 1 11 11 LYS H H 1 7.59 . . 1 . . . . . . . . 440 1 60 . 1 1 11 11 LYS HA H 1 4.02 . . 1 . . . . . . . . 440 1 61 . 1 1 12 12 VAL H H 1 7.84 . . 1 . . . . . . . . 440 1 62 . 1 1 12 12 VAL HA H 1 3.76 . . 1 . . . . . . . . 440 1 63 . 1 1 12 12 VAL HB H 1 2.1 . . 1 . . . . . . . . 440 1 64 . 1 1 12 12 VAL HG11 H 1 .99 . . 2 . . . . . . . . 440 1 65 . 1 1 12 12 VAL HG12 H 1 .99 . . 2 . . . . . . . . 440 1 66 . 1 1 12 12 VAL HG13 H 1 .99 . . 2 . . . . . . . . 440 1 67 . 1 1 12 12 VAL HG21 H 1 1.02 . . 2 . . . . . . . . 440 1 68 . 1 1 12 12 VAL HG22 H 1 1.02 . . 2 . . . . . . . . 440 1 69 . 1 1 12 12 VAL HG23 H 1 1.02 . . 2 . . . . . . . . 440 1 70 . 1 1 13 13 GLY H H 1 7.77 . . 1 . . . . . . . . 440 1 71 . 1 1 13 13 GLY HA2 H 1 3.85 . . 1 . . . . . . . . 440 1 72 . 1 1 13 13 GLY HA3 H 1 3.85 . . 1 . . . . . . . . 440 1 73 . 1 1 14 14 LYS H H 1 7.43 . . 1 . . . . . . . . 440 1 74 . 1 1 14 14 LYS HA H 1 4.06 . . 1 . . . . . . . . 440 1 75 . 1 1 15 15 TYR H H 1 7.56 . . 1 . . . . . . . . 440 1 76 . 1 1 15 15 TYR HA H 1 4.67 . . 1 . . . . . . . . 440 1 77 . 1 1 15 15 TYR HB2 H 1 2.65 . . 2 . . . . . . . . 440 1 78 . 1 1 15 15 TYR HB3 H 1 2.92 . . 2 . . . . . . . . 440 1 79 . 1 1 15 15 TYR HD2 H 1 7.22 . . 1 . . . . . . . . 440 1 80 . 1 1 15 15 TYR HE2 H 1 6.66 . . 1 . . . . . . . . 440 1 81 . 1 1 16 16 PRO HA H 1 4.54 . . 1 . . . . . . . . 440 1 82 . 1 1 16 16 PRO HB2 H 1 1.95 . . 1 . . . . . . . . 440 1 83 . 1 1 16 16 PRO HB3 H 1 1.95 . . 1 . . . . . . . . 440 1 84 . 1 1 16 16 PRO HD2 H 1 3.76 . . 2 . . . . . . . . 440 1 85 . 1 1 16 16 PRO HD3 H 1 4.09 . . 2 . . . . . . . . 440 1 86 . 1 1 17 17 LYS H H 1 8.95 . . 1 . . . . . . . . 440 1 87 . 1 1 17 17 LYS HA H 1 3.65 . . 1 . . . . . . . . 440 1 88 . 1 1 18 18 GLU H H 1 9.18 . . 1 . . . . . . . . 440 1 89 . 1 1 18 18 GLU HA H 1 4.29 . . 1 . . . . . . . . 440 1 90 . 1 1 18 18 GLU HB2 H 1 2.16 . . 1 . . . . . . . . 440 1 91 . 1 1 18 18 GLU HB3 H 1 2.16 . . 1 . . . . . . . . 440 1 92 . 1 1 18 18 GLU HG2 H 1 2.48 . . 2 . . . . . . . . 440 1 93 . 1 1 18 18 GLU HG3 H 1 2.57 . . 2 . . . . . . . . 440 1 94 . 1 1 19 19 LEU H H 1 7.98 . . 1 . . . . . . . . 440 1 95 . 1 1 19 19 LEU HA H 1 4.67 . . 1 . . . . . . . . 440 1 96 . 1 1 19 19 LEU HD11 H 1 .89 . . 2 . . . . . . . . 440 1 97 . 1 1 19 19 LEU HD12 H 1 .89 . . 2 . . . . . . . . 440 1 98 . 1 1 19 19 LEU HD13 H 1 .89 . . 2 . . . . . . . . 440 1 99 . 1 1 19 19 LEU HD21 H 1 1.01 . . 2 . . . . . . . . 440 1 100 . 1 1 19 19 LEU HD22 H 1 1.01 . . 2 . . . . . . . . 440 1 101 . 1 1 19 19 LEU HD23 H 1 1.01 . . 2 . . . . . . . . 440 1 102 . 1 1 20 20 ARG H H 1 7.7 . . 1 . . . . . . . . 440 1 103 . 1 1 20 20 ARG HA H 1 3.67 . . 1 . . . . . . . . 440 1 104 . 1 1 21 21 LYS H H 1 8.68 . . 1 . . . . . . . . 440 1 105 . 1 1 21 21 LYS HA H 1 4.03 . . 1 . . . . . . . . 440 1 106 . 1 1 22 22 CYS H H 1 7.28 . . 1 . . . . . . . . 440 1 107 . 1 1 22 22 CYS HA H 1 4.31 . . 1 . . . . . . . . 440 1 108 . 1 1 22 22 CYS HB2 H 1 3.4 . . 2 . . . . . . . . 440 1 109 . 1 1 22 22 CYS HB3 H 1 3.85 . . 2 . . . . . . . . 440 1 110 . 1 1 23 23 CYS H H 1 7.13 . . 1 . . . . . . . . 440 1 111 . 1 1 23 23 CYS HA H 1 3.96 . . 1 . . . . . . . . 440 1 112 . 1 1 23 23 CYS HB2 H 1 2.5 . . 2 . . . . . . . . 440 1 113 . 1 1 23 23 CYS HB3 H 1 3.04 . . 2 . . . . . . . . 440 1 114 . 1 1 24 24 GLU H H 1 8.43 . . 1 . . . . . . . . 440 1 115 . 1 1 24 24 GLU HA H 1 3.74 . . 1 . . . . . . . . 440 1 116 . 1 1 24 24 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 440 1 117 . 1 1 24 24 GLU HB3 H 1 2.08 . . 1 . . . . . . . . 440 1 118 . 1 1 24 24 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 440 1 119 . 1 1 24 24 GLU HG3 H 1 2.49 . . 2 . . . . . . . . 440 1 120 . 1 1 25 25 ASP H H 1 8.71 . . 1 . . . . . . . . 440 1 121 . 1 1 25 25 ASP HA H 1 4.36 . . 1 . . . . . . . . 440 1 122 . 1 1 25 25 ASP HB2 H 1 3.04 . . 2 . . . . . . . . 440 1 123 . 1 1 25 25 ASP HB3 H 1 3.24 . . 2 . . . . . . . . 440 1 124 . 1 1 26 26 GLY H H 1 7.48 . . 1 . . . . . . . . 440 1 125 . 1 1 26 26 GLY HA2 H 1 2.4 . . 2 . . . . . . . . 440 1 126 . 1 1 26 26 GLY HA3 H 1 2.98 . . 2 . . . . . . . . 440 1 127 . 1 1 27 27 MET H H 1 7.33 . . 1 . . . . . . . . 440 1 128 . 1 1 27 27 MET HA H 1 4.35 . . 1 . . . . . . . . 440 1 129 . 1 1 27 27 MET HE1 H 1 2.17 . . 1 . . . . . . . . 440 1 130 . 1 1 27 27 MET HE2 H 1 2.17 . . 1 . . . . . . . . 440 1 131 . 1 1 27 27 MET HE3 H 1 2.17 . . 1 . . . . . . . . 440 1 132 . 1 1 28 28 ARG H H 1 7.05 . . 1 . . . . . . . . 440 1 133 . 1 1 28 28 ARG HA H 1 4.18 . . 1 . . . . . . . . 440 1 134 . 1 1 29 29 GLN H H 1 8.71 . . 1 . . . . . . . . 440 1 135 . 1 1 29 29 GLN HA H 1 4.18 . . 1 . . . . . . . . 440 1 136 . 1 1 30 30 ASN H H 1 8.81 . . 1 . . . . . . . . 440 1 137 . 1 1 30 30 ASN HA H 1 5.21 . . 1 . . . . . . . . 440 1 138 . 1 1 30 30 ASN HB2 H 1 2.54 . . 2 . . . . . . . . 440 1 139 . 1 1 30 30 ASN HB3 H 1 2.84 . . 2 . . . . . . . . 440 1 140 . 1 1 30 30 ASN HD21 H 1 7.47 . . 2 . . . . . . . . 440 1 141 . 1 1 30 30 ASN HD22 H 1 7.73 . . 2 . . . . . . . . 440 1 142 . 1 1 31 31 PRO HA H 1 4.35 . . 1 . . . . . . . . 440 1 143 . 1 1 31 31 PRO HD2 H 1 3.62 . . 2 . . . . . . . . 440 1 144 . 1 1 31 31 PRO HD3 H 1 3.81 . . 2 . . . . . . . . 440 1 145 . 1 1 32 32 MET H H 1 8.02 . . 1 . . . . . . . . 440 1 146 . 1 1 32 32 MET HA H 1 4.23 . . 1 . . . . . . . . 440 1 147 . 1 1 33 33 ARG H H 1 7.89 . . 1 . . . . . . . . 440 1 148 . 1 1 33 33 ARG HA H 1 3.88 . . 1 . . . . . . . . 440 1 149 . 1 1 34 34 PHE H H 1 7.72 . . 1 . . . . . . . . 440 1 150 . 1 1 34 34 PHE HA H 1 4.99 . . 1 . . . . . . . . 440 1 151 . 1 1 34 34 PHE HB2 H 1 2.85 . . 2 . . . . . . . . 440 1 152 . 1 1 34 34 PHE HB3 H 1 3.22 . . 2 . . . . . . . . 440 1 153 . 1 1 34 34 PHE HD1 H 1 7.19 . . 1 . . . . . . . . 440 1 154 . 1 1 34 34 PHE HD2 H 1 7.19 . . 1 . . . . . . . . 440 1 155 . 1 1 34 34 PHE HE1 H 1 7.19 . . 1 . . . . . . . . 440 1 156 . 1 1 34 34 PHE HE2 H 1 7.19 . . 1 . . . . . . . . 440 1 157 . 1 1 34 34 PHE HZ H 1 7.34 . . 1 . . . . . . . . 440 1 158 . 1 1 35 35 SER H H 1 9.08 . . 1 . . . . . . . . 440 1 159 . 1 1 35 35 SER HA H 1 4.48 . . 1 . . . . . . . . 440 1 160 . 1 1 35 35 SER HB2 H 1 4.17 . . 1 . . . . . . . . 440 1 161 . 1 1 35 35 SER HB3 H 1 4.17 . . 1 . . . . . . . . 440 1 162 . 1 1 36 36 CYS H H 1 9.21 . . 1 . . . . . . . . 440 1 163 . 1 1 36 36 CYS HA H 1 4.4 . . 1 . . . . . . . . 440 1 164 . 1 1 36 36 CYS HB2 H 1 2.9 . . 2 . . . . . . . . 440 1 165 . 1 1 36 36 CYS HB3 H 1 2.99 . . 2 . . . . . . . . 440 1 166 . 1 1 37 37 GLU H H 1 8.9 . . 1 . . . . . . . . 440 1 167 . 1 1 37 37 GLU HA H 1 3.95 . . 1 . . . . . . . . 440 1 168 . 1 1 37 37 GLU HB2 H 1 2.01 . . 2 . . . . . . . . 440 1 169 . 1 1 37 37 GLU HB3 H 1 2.1 . . 2 . . . . . . . . 440 1 170 . 1 1 37 37 GLU HG2 H 1 2.39 . . 2 . . . . . . . . 440 1 171 . 1 1 37 37 GLU HG3 H 1 2.46 . . 2 . . . . . . . . 440 1 172 . 1 1 38 38 ARG H H 1 8.11 . . 1 . . . . . . . . 440 1 173 . 1 1 39 39 ARG H H 1 8.12 . . 1 . . . . . . . . 440 1 174 . 1 1 39 39 ARG HA H 1 4.06 . . 1 . . . . . . . . 440 1 175 . 1 1 39 39 ARG HG2 H 1 2.23 . . 2 . . . . . . . . 440 1 176 . 1 1 39 39 ARG HG3 H 1 2.39 . . 2 . . . . . . . . 440 1 177 . 1 1 39 39 ARG HD2 H 1 2.86 . . 2 . . . . . . . . 440 1 178 . 1 1 39 39 ARG HD3 H 1 3.01 . . 2 . . . . . . . . 440 1 179 . 1 1 40 40 THR H H 1 7.65 . . 1 . . . . . . . . 440 1 180 . 1 1 40 40 THR HA H 1 3.6 . . 1 . . . . . . . . 440 1 181 . 1 1 40 40 THR HB H 1 4.12 . . 1 . . . . . . . . 440 1 182 . 1 1 40 40 THR HG21 H 1 1.27 . . 1 . . . . . . . . 440 1 183 . 1 1 40 40 THR HG22 H 1 1.27 . . 1 . . . . . . . . 440 1 184 . 1 1 40 40 THR HG23 H 1 1.27 . . 1 . . . . . . . . 440 1 185 . 1 1 41 41 ARG H H 1 7.25 . . 1 . . . . . . . . 440 1 186 . 1 1 41 41 ARG HA H 1 3.93 . . 1 . . . . . . . . 440 1 187 . 1 1 42 42 PHE H H 1 7.44 . . 1 . . . . . . . . 440 1 188 . 1 1 42 42 PHE HA H 1 4.6 . . 1 . . . . . . . . 440 1 189 . 1 1 42 42 PHE HB2 H 1 2.85 . . 2 . . . . . . . . 440 1 190 . 1 1 42 42 PHE HB3 H 1 3.43 . . 2 . . . . . . . . 440 1 191 . 1 1 42 42 PHE HD1 H 1 7.28 . . 1 . . . . . . . . 440 1 192 . 1 1 42 42 PHE HD2 H 1 7.28 . . 1 . . . . . . . . 440 1 193 . 1 1 42 42 PHE HE1 H 1 7.28 . . 1 . . . . . . . . 440 1 194 . 1 1 42 42 PHE HE2 H 1 7.28 . . 1 . . . . . . . . 440 1 195 . 1 1 42 42 PHE HZ H 1 7.16 . . 1 . . . . . . . . 440 1 196 . 1 1 43 43 ILE H H 1 7.2 . . 1 . . . . . . . . 440 1 197 . 1 1 43 43 ILE HA H 1 4.23 . . 1 . . . . . . . . 440 1 198 . 1 1 43 43 ILE HB H 1 1.82 . . 1 . . . . . . . . 440 1 199 . 1 1 43 43 ILE HG12 H 1 1.01 . . 2 . . . . . . . . 440 1 200 . 1 1 43 43 ILE HG13 H 1 1.12 . . 2 . . . . . . . . 440 1 201 . 1 1 43 43 ILE HG21 H 1 .77 . . 1 . . . . . . . . 440 1 202 . 1 1 43 43 ILE HG22 H 1 .77 . . 1 . . . . . . . . 440 1 203 . 1 1 43 43 ILE HG23 H 1 .77 . . 1 . . . . . . . . 440 1 204 . 1 1 43 43 ILE HD11 H 1 .47 . . 1 . . . . . . . . 440 1 205 . 1 1 43 43 ILE HD12 H 1 .47 . . 1 . . . . . . . . 440 1 206 . 1 1 43 43 ILE HD13 H 1 .47 . . 1 . . . . . . . . 440 1 207 . 1 1 44 44 SER H H 1 8.7 . . 1 . . . . . . . . 440 1 208 . 1 1 44 44 SER HA H 1 4.59 . . 1 . . . . . . . . 440 1 209 . 1 1 44 44 SER HB2 H 1 3.83 . . 2 . . . . . . . . 440 1 210 . 1 1 44 44 SER HB3 H 1 3.88 . . 2 . . . . . . . . 440 1 211 . 1 1 45 45 LEU H H 1 7.22 . . 1 . . . . . . . . 440 1 212 . 1 1 45 45 LEU HA H 1 4.46 . . 1 . . . . . . . . 440 1 213 . 1 1 45 45 LEU HD11 H 1 .78 . . 2 . . . . . . . . 440 1 214 . 1 1 45 45 LEU HD12 H 1 .78 . . 2 . . . . . . . . 440 1 215 . 1 1 45 45 LEU HD13 H 1 .78 . . 2 . . . . . . . . 440 1 216 . 1 1 45 45 LEU HD21 H 1 .89 . . 2 . . . . . . . . 440 1 217 . 1 1 45 45 LEU HD22 H 1 .89 . . 2 . . . . . . . . 440 1 218 . 1 1 45 45 LEU HD23 H 1 .89 . . 2 . . . . . . . . 440 1 219 . 1 1 46 46 GLY H H 1 8.38 . . 1 . . . . . . . . 440 1 220 . 1 1 46 46 GLY HA2 H 1 3.97 . . 2 . . . . . . . . 440 1 221 . 1 1 46 46 GLY HA3 H 1 4.18 . . 2 . . . . . . . . 440 1 222 . 1 1 47 47 GLU H H 1 8.6 . . 1 . . . . . . . . 440 1 223 . 1 1 47 47 GLU HA H 1 3.92 . . 1 . . . . . . . . 440 1 224 . 1 1 47 47 GLU HG2 H 1 2.52 . . 1 . . . . . . . . 440 1 225 . 1 1 47 47 GLU HG3 H 1 2.52 . . 1 . . . . . . . . 440 1 226 . 1 1 48 48 ALA H H 1 8.68 . . 1 . . . . . . . . 440 1 227 . 1 1 48 48 ALA HA H 1 4.15 . . 1 . . . . . . . . 440 1 228 . 1 1 48 48 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 440 1 229 . 1 1 48 48 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 440 1 230 . 1 1 48 48 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 440 1 231 . 1 1 49 49 CYS H H 1 8.06 . . 1 . . . . . . . . 440 1 232 . 1 1 49 49 CYS HA H 1 4.31 . . 1 . . . . . . . . 440 1 233 . 1 1 49 49 CYS HB2 H 1 2.94 . . 2 . . . . . . . . 440 1 234 . 1 1 49 49 CYS HB3 H 1 3.14 . . 2 . . . . . . . . 440 1 235 . 1 1 50 50 LYS H H 1 8.56 . . 1 . . . . . . . . 440 1 236 . 1 1 50 50 LYS HA H 1 3.76 . . 1 . . . . . . . . 440 1 237 . 1 1 51 51 LYS H H 1 8.06 . . 1 . . . . . . . . 440 1 238 . 1 1 51 51 LYS HA H 1 4.01 . . 1 . . . . . . . . 440 1 239 . 1 1 52 52 VAL H H 1 7.59 . . 1 . . . . . . . . 440 1 240 . 1 1 52 52 VAL HA H 1 3.56 . . 1 . . . . . . . . 440 1 241 . 1 1 52 52 VAL HB H 1 1.98 . . 1 . . . . . . . . 440 1 242 . 1 1 52 52 VAL HG11 H 1 .27 . . 2 . . . . . . . . 440 1 243 . 1 1 52 52 VAL HG12 H 1 .27 . . 2 . . . . . . . . 440 1 244 . 1 1 52 52 VAL HG13 H 1 .27 . . 2 . . . . . . . . 440 1 245 . 1 1 52 52 VAL HG21 H 1 1.12 . . 2 . . . . . . . . 440 1 246 . 1 1 52 52 VAL HG22 H 1 1.12 . . 2 . . . . . . . . 440 1 247 . 1 1 52 52 VAL HG23 H 1 1.12 . . 2 . . . . . . . . 440 1 248 . 1 1 53 53 PHE H H 1 8.94 . . 1 . . . . . . . . 440 1 249 . 1 1 53 53 PHE HA H 1 3.98 . . 1 . . . . . . . . 440 1 250 . 1 1 53 53 PHE HB2 H 1 2.94 . . 2 . . . . . . . . 440 1 251 . 1 1 53 53 PHE HB3 H 1 3.49 . . 2 . . . . . . . . 440 1 252 . 1 1 53 53 PHE HD1 H 1 7.15 . . 1 . . . . . . . . 440 1 253 . 1 1 53 53 PHE HD2 H 1 7.15 . . 1 . . . . . . . . 440 1 254 . 1 1 53 53 PHE HE1 H 1 7.15 . . 1 . . . . . . . . 440 1 255 . 1 1 53 53 PHE HE2 H 1 7.15 . . 1 . . . . . . . . 440 1 256 . 1 1 53 53 PHE HZ H 1 7.15 . . 1 . . . . . . . . 440 1 257 . 1 1 54 54 LEU H H 1 8.7 . . 1 . . . . . . . . 440 1 258 . 1 1 54 54 LEU HA H 1 3.88 . . 1 . . . . . . . . 440 1 259 . 1 1 54 54 LEU HD11 H 1 .89 . . 2 . . . . . . . . 440 1 260 . 1 1 54 54 LEU HD12 H 1 .89 . . 2 . . . . . . . . 440 1 261 . 1 1 54 54 LEU HD13 H 1 .89 . . 2 . . . . . . . . 440 1 262 . 1 1 54 54 LEU HD21 H 1 .96 . . 2 . . . . . . . . 440 1 263 . 1 1 54 54 LEU HD22 H 1 .96 . . 2 . . . . . . . . 440 1 264 . 1 1 54 54 LEU HD23 H 1 .96 . . 2 . . . . . . . . 440 1 265 . 1 1 55 55 ASP H H 1 8.38 . . 1 . . . . . . . . 440 1 266 . 1 1 55 55 ASP HA H 1 4.47 . . 1 . . . . . . . . 440 1 267 . 1 1 55 55 ASP HB2 H 1 2.94 . . 2 . . . . . . . . 440 1 268 . 1 1 55 55 ASP HB3 H 1 3.04 . . 2 . . . . . . . . 440 1 269 . 1 1 56 56 CYS H H 1 8.9 . . 1 . . . . . . . . 440 1 270 . 1 1 56 56 CYS HA H 1 4.21 . . 1 . . . . . . . . 440 1 271 . 1 1 56 56 CYS HB2 H 1 3.08 . . 2 . . . . . . . . 440 1 272 . 1 1 56 56 CYS HB3 H 1 3.68 . . 2 . . . . . . . . 440 1 273 . 1 1 57 57 CYS H H 1 8.94 . . 1 . . . . . . . . 440 1 274 . 1 1 57 57 CYS HA H 1 4.14 . . 1 . . . . . . . . 440 1 275 . 1 1 57 57 CYS HB2 H 1 2.66 . . 2 . . . . . . . . 440 1 276 . 1 1 57 57 CYS HB3 H 1 3.04 . . 2 . . . . . . . . 440 1 277 . 1 1 58 58 ASN H H 1 9.36 . . 1 . . . . . . . . 440 1 278 . 1 1 58 58 ASN HA H 1 4.47 . . 1 . . . . . . . . 440 1 279 . 1 1 58 58 ASN HB2 H 1 2.85 . . 2 . . . . . . . . 440 1 280 . 1 1 58 58 ASN HB3 H 1 3.03 . . 2 . . . . . . . . 440 1 281 . 1 1 58 58 ASN HD21 H 1 6.75 . . 2 . . . . . . . . 440 1 282 . 1 1 58 58 ASN HD22 H 1 7.63 . . 2 . . . . . . . . 440 1 283 . 1 1 59 59 TYR H H 1 8.01 . . 1 . . . . . . . . 440 1 284 . 1 1 59 59 TYR HA H 1 4.35 . . 1 . . . . . . . . 440 1 285 . 1 1 59 59 TYR HB2 H 1 3.24 . . 2 . . . . . . . . 440 1 286 . 1 1 59 59 TYR HB3 H 1 3.35 . . 2 . . . . . . . . 440 1 287 . 1 1 59 59 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 440 1 288 . 1 1 59 59 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 440 1 289 . 1 1 59 59 TYR HE1 H 1 6.72 . . 1 . . . . . . . . 440 1 290 . 1 1 59 59 TYR HE2 H 1 6.72 . . 1 . . . . . . . . 440 1 291 . 1 1 60 60 ILE H H 1 8.09 . . 1 . . . . . . . . 440 1 292 . 1 1 60 60 ILE HA H 1 3.96 . . 1 . . . . . . . . 440 1 293 . 1 1 60 60 ILE HB H 1 2.02 . . 1 . . . . . . . . 440 1 294 . 1 1 60 60 ILE HG12 H 1 1.47 . . 2 . . . . . . . . 440 1 295 . 1 1 60 60 ILE HG13 H 1 1.62 . . 2 . . . . . . . . 440 1 296 . 1 1 60 60 ILE HG21 H 1 1.2 . . 1 . . . . . . . . 440 1 297 . 1 1 60 60 ILE HG22 H 1 1.2 . . 1 . . . . . . . . 440 1 298 . 1 1 60 60 ILE HG23 H 1 1.2 . . 1 . . . . . . . . 440 1 299 . 1 1 60 60 ILE HD11 H 1 1 . . 1 . . . . . . . . 440 1 300 . 1 1 60 60 ILE HD12 H 1 1 . . 1 . . . . . . . . 440 1 301 . 1 1 60 60 ILE HD13 H 1 1 . . 1 . . . . . . . . 440 1 302 . 1 1 61 61 THR H H 1 8.12 . . 1 . . . . . . . . 440 1 303 . 1 1 61 61 THR HA H 1 3.88 . . 1 . . . . . . . . 440 1 304 . 1 1 61 61 THR HB H 1 4.43 . . 1 . . . . . . . . 440 1 305 . 1 1 61 61 THR HG21 H 1 1.29 . . 1 . . . . . . . . 440 1 306 . 1 1 61 61 THR HG22 H 1 1.29 . . 1 . . . . . . . . 440 1 307 . 1 1 61 61 THR HG23 H 1 1.29 . . 1 . . . . . . . . 440 1 308 . 1 1 62 62 GLU H H 1 7.87 . . 1 . . . . . . . . 440 1 309 . 1 1 62 62 GLU HA H 1 4.09 . . 1 . . . . . . . . 440 1 310 . 1 1 62 62 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 440 1 311 . 1 1 62 62 GLU HB3 H 1 2.19 . . 2 . . . . . . . . 440 1 312 . 1 1 62 62 GLU HG2 H 1 2.52 . . 1 . . . . . . . . 440 1 313 . 1 1 62 62 GLU HG3 H 1 2.52 . . 1 . . . . . . . . 440 1 314 . 1 1 63 63 LEU H H 1 7.75 . . 1 . . . . . . . . 440 1 315 . 1 1 63 63 LEU HA H 1 3.96 . . 1 . . . . . . . . 440 1 316 . 1 1 63 63 LEU HB2 H 1 1.42 . . 1 . . . . . . . . 440 1 317 . 1 1 63 63 LEU HB3 H 1 1.42 . . 1 . . . . . . . . 440 1 318 . 1 1 63 63 LEU HG H 1 1.57 . . 1 . . . . . . . . 440 1 319 . 1 1 63 63 LEU HD11 H 1 .63 . . 2 . . . . . . . . 440 1 320 . 1 1 63 63 LEU HD12 H 1 .63 . . 2 . . . . . . . . 440 1 321 . 1 1 63 63 LEU HD13 H 1 .63 . . 2 . . . . . . . . 440 1 322 . 1 1 63 63 LEU HD21 H 1 .73 . . 2 . . . . . . . . 440 1 323 . 1 1 63 63 LEU HD22 H 1 .73 . . 2 . . . . . . . . 440 1 324 . 1 1 63 63 LEU HD23 H 1 .73 . . 2 . . . . . . . . 440 1 325 . 1 1 64 64 ARG H H 1 8.38 . . 1 . . . . . . . . 440 1 326 . 1 1 64 64 ARG HA H 1 3.98 . . 1 . . . . . . . . 440 1 327 . 1 1 65 65 ARG H H 1 7.76 . . 1 . . . . . . . . 440 1 328 . 1 1 65 65 ARG HA H 1 4.13 . . 1 . . . . . . . . 440 1 329 . 1 1 66 66 GLN H H 1 8.12 . . 1 . . . . . . . . 440 1 330 . 1 1 66 66 GLN HA H 1 4.11 . . 1 . . . . . . . . 440 1 331 . 1 1 66 66 GLN HB2 H 1 2.13 . . 1 . . . . . . . . 440 1 332 . 1 1 66 66 GLN HB3 H 1 2.13 . . 1 . . . . . . . . 440 1 333 . 1 1 66 66 GLN HG2 H 1 2.39 . . 2 . . . . . . . . 440 1 334 . 1 1 66 66 GLN HG3 H 1 2.53 . . 2 . . . . . . . . 440 1 335 . 1 1 66 66 GLN HE21 H 1 6.79 . . 2 . . . . . . . . 440 1 336 . 1 1 66 66 GLN HE22 H 1 7.42 . . 2 . . . . . . . . 440 1 337 . 1 1 67 67 HIS H H 1 8.31 . . 1 . . . . . . . . 440 1 338 . 1 1 67 67 HIS HA H 1 4.53 . . 1 . . . . . . . . 440 1 339 . 1 1 67 67 HIS HB2 H 1 3.24 . . 2 . . . . . . . . 440 1 340 . 1 1 67 67 HIS HB3 H 1 3.35 . . 2 . . . . . . . . 440 1 341 . 1 1 67 67 HIS HD2 H 1 7.35 . . 1 . . . . . . . . 440 1 342 . 1 1 67 67 HIS HE1 H 1 8.6 . . 1 . . . . . . . . 440 1 343 . 1 1 68 68 ALA H H 1 8.12 . . 1 . . . . . . . . 440 1 344 . 1 1 68 68 ALA HA H 1 4.23 . . 1 . . . . . . . . 440 1 345 . 1 1 68 68 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 440 1 346 . 1 1 68 68 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 440 1 347 . 1 1 68 68 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 440 1 348 . 1 1 69 69 ARG H H 1 8.08 . . 1 . . . . . . . . 440 1 349 . 1 1 69 69 ARG HA H 1 4.22 . . 1 . . . . . . . . 440 1 350 . 1 1 70 70 ALA H H 1 8.1 . . 1 . . . . . . . . 440 1 351 . 1 1 70 70 ALA HA H 1 4.26 . . 1 . . . . . . . . 440 1 352 . 1 1 70 70 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 440 1 353 . 1 1 70 70 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 440 1 354 . 1 1 70 70 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 440 1 355 . 1 1 71 71 SER H H 1 8.09 . . 1 . . . . . . . . 440 1 356 . 1 1 71 71 SER HA H 1 4.36 . . 1 . . . . . . . . 440 1 357 . 1 1 71 71 SER HB2 H 1 3.82 . . 1 . . . . . . . . 440 1 358 . 1 1 71 71 SER HB3 H 1 3.82 . . 1 . . . . . . . . 440 1 359 . 1 1 72 72 HIS H H 1 8.35 . . 1 . . . . . . . . 440 1 360 . 1 1 72 72 HIS HA H 1 4.68 . . 1 . . . . . . . . 440 1 361 . 1 1 72 72 HIS HB2 H 1 3.23 . . 2 . . . . . . . . 440 1 362 . 1 1 72 72 HIS HB3 H 1 3.34 . . 2 . . . . . . . . 440 1 363 . 1 1 72 72 HIS HD2 H 1 7.28 . . 1 . . . . . . . . 440 1 364 . 1 1 72 72 HIS HE1 H 1 8.57 . . 1 . . . . . . . . 440 1 365 . 1 1 73 73 LEU H H 1 8.24 . . 1 . . . . . . . . 440 1 366 . 1 1 73 73 LEU HA H 1 4.34 . . 1 . . . . . . . . 440 1 367 . 1 1 73 73 LEU HD11 H 1 .88 . . 2 . . . . . . . . 440 1 368 . 1 1 73 73 LEU HD12 H 1 .88 . . 2 . . . . . . . . 440 1 369 . 1 1 73 73 LEU HD13 H 1 .88 . . 2 . . . . . . . . 440 1 370 . 1 1 73 73 LEU HD21 H 1 .93 . . 2 . . . . . . . . 440 1 371 . 1 1 73 73 LEU HD22 H 1 .93 . . 2 . . . . . . . . 440 1 372 . 1 1 73 73 LEU HD23 H 1 .93 . . 2 . . . . . . . . 440 1 373 . 1 1 74 74 GLY H H 1 8.42 . . 1 . . . . . . . . 440 1 374 . 1 1 74 74 GLY HA2 H 1 3.98 . . 1 . . . . . . . . 440 1 375 . 1 1 74 74 GLY HA3 H 1 3.98 . . 1 . . . . . . . . 440 1 376 . 1 1 75 75 LEU H H 1 8.08 . . 1 . . . . . . . . 440 1 377 . 1 1 75 75 LEU HA H 1 4.38 . . 1 . . . . . . . . 440 1 378 . 1 1 76 76 ALA H H 1 8.3 . . 1 . . . . . . . . 440 1 379 . 1 1 76 76 ALA HA H 1 4.31 . . 1 . . . . . . . . 440 1 380 . 1 1 76 76 ALA HB1 H 1 1.4 . . 1 . . . . . . . . 440 1 381 . 1 1 76 76 ALA HB2 H 1 1.4 . . 1 . . . . . . . . 440 1 382 . 1 1 76 76 ALA HB3 H 1 1.4 . . 1 . . . . . . . . 440 1 stop_ save_