data_1155 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1155 _Entry.Title ; Three-dimensional Structure of Human (113Cd7)Metallothionein-2 in Solution Determined by Nuclear Magnetic Resonance Spectroscopy ; _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 Barbara Messerle . A. . 1155 2 Andreas Schaffer . . . 1155 3 Milan Vasak . . . 1155 4 Jeremias Kagi . H.R. . 1155 5 Kurt Wuthrich . . . 1155 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1155 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 256 1155 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 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1155 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1155 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1155 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1155 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1155 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Messerle, Barbara A., Schaffer, Andreas, Vasak, Milan, Kagi, Jeremias H.R., Wuthrich, Kurt, "Three-dimensional Structure of Human (113Cd7)Metallothionein-2 in Solution Determined by Nuclear Magnetic Resonance Spectroscopy," J. Mol. Biol. 214, 765-779 (1990). ; _Citation.Title ; Three-dimensional Structure of Human (113Cd7)Metallothionein-2 in Solution Determined by Nuclear Magnetic Resonance Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 214 _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 765 _Citation.Page_last 779 _Citation.Year 1990 _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 Barbara Messerle . A. . 1155 1 2 Andreas Schaffer . . . 1155 1 3 Milan Vasak . . . 1155 1 4 Jeremias Kagi . H.R. . 1155 1 5 Kurt Wuthrich . . . 1155 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_metallothionein-2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_metallothionein-2 _Assembly.Entry_ID 1155 _Assembly.ID 1 _Assembly.Name metallothionein-2 _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 metallothionein-2 1 $metallothionein-2 . . . . . . . . . 1155 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID metallothionein-2 system 1155 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_metallothionein-2 _Entity.Sf_category entity _Entity.Sf_framecode metallothionein-2 _Entity.Entry_ID 1155 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name metallothionein-2 _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 ; XDPNCSCAAGDSCTCAGSCK CKECKCTSCKKSCCSCCPVG CAKCAQGCICKGASDKCSCC A ; _Entity.Polymer_seq_one_letter_code ; XDPNCSCAAGDSCTCAGSCK CKECKCTSCKKSCCSCCPVG CAKCAQGCICKGASDKCSCC A ; _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 61 _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 2015-11-26 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 BMRB 1154 . metallothionein-2 . . . . . 98.36 61 100.00 100.00 7.26e-26 . . . . 1155 1 2 no DBJ BAG73394 . "metallothionein 2A [synthetic construct]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 3 no EMBL CAA23841 . "unnamed protein product [Homo sapiens]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 4 no EMBL CAA65915 . "Metallothionein 2 [Homo sapiens]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 5 no EMBL CAI29593 . "hypothetical protein [Pongo abelii]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 6 no GB AAA59583 . "metallothionein II [Homo sapiens]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 7 no GB AAB24908 . "metallothionein-II [Homo sapiens]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 8 no GB AAH07034 . "MT2A protein [Homo sapiens]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 9 no GB AAH70289 . "MT2A protein [Homo sapiens]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 10 no GB AAP35979 . "metallothionein 2A [Homo sapiens]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 11 no PRF 0811253A . "metallothionein II" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 12 no PRF 1101271A . "metallothionein MT IIpg" . . . . . 98.36 61 98.33 98.33 2.84e-25 . . . . 1155 1 13 no REF NP_001127065 . "metallothionein-2 [Pongo abelii]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 14 no REF NP_001239523 . "metallothionein-2 [Pan troglodytes]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 15 no REF NP_005944 . "metallothionein-2 [Homo sapiens]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 16 no REF XP_003263122 . "PREDICTED: metallothionein-2 isoform X3 [Nomascus leucogenys]" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 17 no REF XP_003416347 . "PREDICTED: metallothionein-2 [Loxodonta africana]" . . . . . 98.36 61 98.33 98.33 2.78e-25 . . . . 1155 1 18 no SP P02795 . "RecName: Full=Metallothionein-2; Short=MT-2; AltName: Full=Metallothionein-2A; AltName: Full=Metallothionein-II; Short=MT-II" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 19 no SP Q5NVS0 . "RecName: Full=Metallothionein-2; Short=MT-2; AltName: Full=Metallothionein-II; Short=MT-II" . . . . . 98.36 61 100.00 100.00 5.19e-26 . . . . 1155 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID metallothionein-2 common 1155 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 . X . 1155 1 2 . ASP . 1155 1 3 . PRO . 1155 1 4 . ASN . 1155 1 5 . CYS . 1155 1 6 . SER . 1155 1 7 . CYS . 1155 1 8 . ALA . 1155 1 9 . ALA . 1155 1 10 . GLY . 1155 1 11 . ASP . 1155 1 12 . SER . 1155 1 13 . CYS . 1155 1 14 . THR . 1155 1 15 . CYS . 1155 1 16 . ALA . 1155 1 17 . GLY . 1155 1 18 . SER . 1155 1 19 . CYS . 1155 1 20 . LYS . 1155 1 21 . CYS . 1155 1 22 . LYS . 1155 1 23 . GLU . 1155 1 24 . CYS . 1155 1 25 . LYS . 1155 1 26 . CYS . 1155 1 27 . THR . 1155 1 28 . SER . 1155 1 29 . CYS . 1155 1 30 . LYS . 1155 1 31 . LYS . 1155 1 32 . SER . 1155 1 33 . CYS . 1155 1 34 . CYS . 1155 1 35 . SER . 1155 1 36 . CYS . 1155 1 37 . CYS . 1155 1 38 . PRO . 1155 1 39 . VAL . 1155 1 40 . GLY . 1155 1 41 . CYS . 1155 1 42 . ALA . 1155 1 43 . LYS . 1155 1 44 . CYS . 1155 1 45 . ALA . 1155 1 46 . GLN . 1155 1 47 . GLY . 1155 1 48 . CYS . 1155 1 49 . ILE . 1155 1 50 . CYS . 1155 1 51 . LYS . 1155 1 52 . GLY . 1155 1 53 . ALA . 1155 1 54 . SER . 1155 1 55 . ASP . 1155 1 56 . LYS . 1155 1 57 . CYS . 1155 1 58 . SER . 1155 1 59 . CYS . 1155 1 60 . CYS . 1155 1 61 . ALA . 1155 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 . X 1 1 1155 1 . ASP 2 2 1155 1 . PRO 3 3 1155 1 . ASN 4 4 1155 1 . CYS 5 5 1155 1 . SER 6 6 1155 1 . CYS 7 7 1155 1 . ALA 8 8 1155 1 . ALA 9 9 1155 1 . GLY 10 10 1155 1 . ASP 11 11 1155 1 . SER 12 12 1155 1 . CYS 13 13 1155 1 . THR 14 14 1155 1 . CYS 15 15 1155 1 . ALA 16 16 1155 1 . GLY 17 17 1155 1 . SER 18 18 1155 1 . CYS 19 19 1155 1 . LYS 20 20 1155 1 . CYS 21 21 1155 1 . LYS 22 22 1155 1 . GLU 23 23 1155 1 . CYS 24 24 1155 1 . LYS 25 25 1155 1 . CYS 26 26 1155 1 . THR 27 27 1155 1 . SER 28 28 1155 1 . CYS 29 29 1155 1 . LYS 30 30 1155 1 . LYS 31 31 1155 1 . SER 32 32 1155 1 . CYS 33 33 1155 1 . CYS 34 34 1155 1 . SER 35 35 1155 1 . CYS 36 36 1155 1 . CYS 37 37 1155 1 . PRO 38 38 1155 1 . VAL 39 39 1155 1 . GLY 40 40 1155 1 . CYS 41 41 1155 1 . ALA 42 42 1155 1 . LYS 43 43 1155 1 . CYS 44 44 1155 1 . ALA 45 45 1155 1 . GLN 46 46 1155 1 . GLY 47 47 1155 1 . CYS 48 48 1155 1 . ILE 49 49 1155 1 . CYS 50 50 1155 1 . LYS 51 51 1155 1 . GLY 52 52 1155 1 . ALA 53 53 1155 1 . SER 54 54 1155 1 . ASP 55 55 1155 1 . LYS 56 56 1155 1 . CYS 57 57 1155 1 . SER 58 58 1155 1 . CYS 59 59 1155 1 . CYS 60 60 1155 1 . ALA 61 61 1155 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 1155 _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 $metallothionein-2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . liver . . . . . . . . . . . . . . . . 1155 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 1155 _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 $metallothionein-2 . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1155 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1155 _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 1155 _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 7 . na 1155 1 temperature 298 . K 1155 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 1155 _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 1155 _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' . . 1155 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 1155 _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 . . . . . . . . . . . . . . . . 1155 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 1155 _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 1155 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 1155 _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 . 1155 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 2 2 ASP HA H 1 4.92 . . 1 . . . . . . . . 1155 1 2 . 1 1 2 2 ASP HB2 H 1 3.17 . . 2 . . . . . . . . 1155 1 3 . 1 1 2 2 ASP HB3 H 1 2.58 . . 2 . . . . . . . . 1155 1 4 . 1 1 3 3 PRO HA H 1 4.41 . . 1 . . . . . . . . 1155 1 5 . 1 1 3 3 PRO HB2 H 1 2.31 . . 2 . . . . . . . . 1155 1 6 . 1 1 3 3 PRO HB3 H 1 1.92 . . 2 . . . . . . . . 1155 1 7 . 1 1 3 3 PRO HG2 H 1 1.94 . . 2 . . . . . . . . 1155 1 8 . 1 1 3 3 PRO HG3 H 1 2.04 . . 2 . . . . . . . . 1155 1 9 . 1 1 3 3 PRO HD2 H 1 3.88 . . 2 . . . . . . . . 1155 1 10 . 1 1 3 3 PRO HD3 H 1 3.87 . . 2 . . . . . . . . 1155 1 11 . 1 1 4 4 ASN HA H 1 4.75 . . 1 . . . . . . . . 1155 1 12 . 1 1 4 4 ASN HB2 H 1 2.79 . . 2 . . . . . . . . 1155 1 13 . 1 1 4 4 ASN HB3 H 1 2.93 . . 2 . . . . . . . . 1155 1 14 . 1 1 4 4 ASN HD21 H 1 7.93 . . 2 . . . . . . . . 1155 1 15 . 1 1 4 4 ASN HD22 H 1 7 . . 2 . . . . . . . . 1155 1 16 . 1 1 5 5 CYS HA H 1 5.31 . . 1 . . . . . . . . 1155 1 17 . 1 1 5 5 CYS HB2 H 1 2.91 . . 2 . . . . . . . . 1155 1 18 . 1 1 5 5 CYS HB3 H 1 3.37 . . 2 . . . . . . . . 1155 1 19 . 1 1 6 6 SER HA H 1 4.77 . . 1 . . . . . . . . 1155 1 20 . 1 1 6 6 SER HB2 H 1 3.88 . . 2 . . . . . . . . 1155 1 21 . 1 1 6 6 SER HB3 H 1 4.18 . . 2 . . . . . . . . 1155 1 22 . 1 1 7 7 CYS HA H 1 4.33 . . 1 . . . . . . . . 1155 1 23 . 1 1 7 7 CYS HB2 H 1 2.91 . . 2 . . . . . . . . 1155 1 24 . 1 1 7 7 CYS HB3 H 1 2.98 . . 2 . . . . . . . . 1155 1 25 . 1 1 8 8 ALA HA H 1 4.38 . . 1 . . . . . . . . 1155 1 26 . 1 1 8 8 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 1155 1 27 . 1 1 8 8 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 1155 1 28 . 1 1 8 8 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 1155 1 29 . 1 1 9 9 ALA HA H 1 4.27 . . 1 . . . . . . . . 1155 1 30 . 1 1 9 9 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 1155 1 31 . 1 1 9 9 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 1155 1 32 . 1 1 9 9 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 1155 1 33 . 1 1 10 10 GLY HA2 H 1 4.23 . . 2 . . . . . . . . 1155 1 34 . 1 1 10 10 GLY HA3 H 1 3.92 . . 2 . . . . . . . . 1155 1 35 . 1 1 11 11 ASP HA H 1 4.66 . . 1 . . . . . . . . 1155 1 36 . 1 1 11 11 ASP HB2 H 1 2.7 . . 2 . . . . . . . . 1155 1 37 . 1 1 11 11 ASP HB3 H 1 2.78 . . 2 . . . . . . . . 1155 1 38 . 1 1 12 12 SER HA H 1 4.56 . . 1 . . . . . . . . 1155 1 39 . 1 1 12 12 SER HB2 H 1 3.89 . . 1 . . . . . . . . 1155 1 40 . 1 1 12 12 SER HB3 H 1 3.89 . . 1 . . . . . . . . 1155 1 41 . 1 1 13 13 CYS HA H 1 4.45 . . 1 . . . . . . . . 1155 1 42 . 1 1 13 13 CYS HB2 H 1 3.1 . . 2 . . . . . . . . 1155 1 43 . 1 1 13 13 CYS HB3 H 1 3.15 . . 2 . . . . . . . . 1155 1 44 . 1 1 14 14 THR HA H 1 4.69 . . 1 . . . . . . . . 1155 1 45 . 1 1 14 14 THR HB H 1 4.63 . . 1 . . . . . . . . 1155 1 46 . 1 1 14 14 THR HG21 H 1 1.24 . . 1 . . . . . . . . 1155 1 47 . 1 1 14 14 THR HG22 H 1 1.24 . . 1 . . . . . . . . 1155 1 48 . 1 1 14 14 THR HG23 H 1 1.24 . . 1 . . . . . . . . 1155 1 49 . 1 1 15 15 CYS HA H 1 4.31 . . 1 . . . . . . . . 1155 1 50 . 1 1 15 15 CYS HB2 H 1 3.06 . . 2 . . . . . . . . 1155 1 51 . 1 1 15 15 CYS HB3 H 1 3.25 . . 2 . . . . . . . . 1155 1 52 . 1 1 16 16 ALA HA H 1 4.03 . . 1 . . . . . . . . 1155 1 53 . 1 1 16 16 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 1155 1 54 . 1 1 16 16 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 1155 1 55 . 1 1 16 16 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 1155 1 56 . 1 1 17 17 GLY HA2 H 1 3.83 . . 2 . . . . . . . . 1155 1 57 . 1 1 17 17 GLY HA3 H 1 4.16 . . 2 . . . . . . . . 1155 1 58 . 1 1 18 18 SER HA H 1 4.53 . . 1 . . . . . . . . 1155 1 59 . 1 1 18 18 SER HB2 H 1 3.86 . . 1 . . . . . . . . 1155 1 60 . 1 1 18 18 SER HB3 H 1 3.86 . . 1 . . . . . . . . 1155 1 61 . 1 1 19 19 CYS HA H 1 4.31 . . 1 . . . . . . . . 1155 1 62 . 1 1 19 19 CYS HB2 H 1 3.05 . . 1 . . . . . . . . 1155 1 63 . 1 1 19 19 CYS HB3 H 1 2.92 . . 1 . . . . . . . . 1155 1 64 . 1 1 20 20 LYS HA H 1 4.66 . . 1 . . . . . . . . 1155 1 65 . 1 1 20 20 LYS HB2 H 1 1.74 . . 2 . . . . . . . . 1155 1 66 . 1 1 20 20 LYS HB3 H 1 2.11 . . 2 . . . . . . . . 1155 1 67 . 1 1 20 20 LYS HG2 H 1 1.47 . . 1 . . . . . . . . 1155 1 68 . 1 1 20 20 LYS HG3 H 1 1.47 . . 1 . . . . . . . . 1155 1 69 . 1 1 20 20 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 1155 1 70 . 1 1 20 20 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 1155 1 71 . 1 1 20 20 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 1155 1 72 . 1 1 20 20 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 1155 1 73 . 1 1 21 21 CYS HA H 1 4.07 . . 1 . . . . . . . . 1155 1 74 . 1 1 21 21 CYS HB2 H 1 3.61 . . 1 . . . . . . . . 1155 1 75 . 1 1 21 21 CYS HB3 H 1 3 . . 1 . . . . . . . . 1155 1 76 . 1 1 22 22 LYS HA H 1 4.11 . . 1 . . . . . . . . 1155 1 77 . 1 1 22 22 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 1155 1 78 . 1 1 22 22 LYS HB3 H 1 1.9 . . 2 . . . . . . . . 1155 1 79 . 1 1 22 22 LYS HG2 H 1 1.45 . . 2 . . . . . . . . 1155 1 80 . 1 1 22 22 LYS HG3 H 1 1.56 . . 2 . . . . . . . . 1155 1 81 . 1 1 22 22 LYS HD2 H 1 1.72 . . 1 . . . . . . . . 1155 1 82 . 1 1 22 22 LYS HD3 H 1 1.72 . . 1 . . . . . . . . 1155 1 83 . 1 1 22 22 LYS HE2 H 1 3.01 . . 1 . . . . . . . . 1155 1 84 . 1 1 22 22 LYS HE3 H 1 3.01 . . 1 . . . . . . . . 1155 1 85 . 1 1 23 23 GLU HA H 1 4.37 . . 1 . . . . . . . . 1155 1 86 . 1 1 23 23 GLU HB2 H 1 1.74 . . 2 . . . . . . . . 1155 1 87 . 1 1 23 23 GLU HB3 H 1 1.89 . . 2 . . . . . . . . 1155 1 88 . 1 1 23 23 GLU HG2 H 1 2.09 . . 1 . . . . . . . . 1155 1 89 . 1 1 23 23 GLU HG3 H 1 2.09 . . 1 . . . . . . . . 1155 1 90 . 1 1 24 24 CYS HA H 1 4.27 . . 1 . . . . . . . . 1155 1 91 . 1 1 24 24 CYS HB2 H 1 3.11 . . 1 . . . . . . . . 1155 1 92 . 1 1 24 24 CYS HB3 H 1 2.88 . . 1 . . . . . . . . 1155 1 93 . 1 1 25 25 LYS HA H 1 4.41 . . 1 . . . . . . . . 1155 1 94 . 1 1 25 25 LYS HB2 H 1 2.05 . . 1 . . . . . . . . 1155 1 95 . 1 1 25 25 LYS HB3 H 1 2.05 . . 1 . . . . . . . . 1155 1 96 . 1 1 25 25 LYS HG2 H 1 1.58 . . 1 . . . . . . . . 1155 1 97 . 1 1 25 25 LYS HG3 H 1 1.58 . . 1 . . . . . . . . 1155 1 98 . 1 1 25 25 LYS HD2 H 1 1.7 . . 1 . . . . . . . . 1155 1 99 . 1 1 25 25 LYS HD3 H 1 1.7 . . 1 . . . . . . . . 1155 1 100 . 1 1 26 26 CYS HA H 1 4.23 . . 1 . . . . . . . . 1155 1 101 . 1 1 26 26 CYS HB2 H 1 3 . . 2 . . . . . . . . 1155 1 102 . 1 1 26 26 CYS HB3 H 1 3.18 . . 2 . . . . . . . . 1155 1 103 . 1 1 27 27 THR HA H 1 4 . . 1 . . . . . . . . 1155 1 104 . 1 1 27 27 THR HB H 1 4.29 . . 1 . . . . . . . . 1155 1 105 . 1 1 27 27 THR HG21 H 1 1.31 . . 1 . . . . . . . . 1155 1 106 . 1 1 27 27 THR HG22 H 1 1.31 . . 1 . . . . . . . . 1155 1 107 . 1 1 27 27 THR HG23 H 1 1.31 . . 1 . . . . . . . . 1155 1 108 . 1 1 28 28 SER HA H 1 4.27 . . 1 . . . . . . . . 1155 1 109 . 1 1 28 28 SER HB2 H 1 3.94 . . 1 . . . . . . . . 1155 1 110 . 1 1 28 28 SER HB3 H 1 3.94 . . 1 . . . . . . . . 1155 1 111 . 1 1 29 29 CYS HA H 1 4.38 . . 1 . . . . . . . . 1155 1 112 . 1 1 29 29 CYS HB2 H 1 2.81 . . 2 . . . . . . . . 1155 1 113 . 1 1 29 29 CYS HB3 H 1 3.15 . . 2 . . . . . . . . 1155 1 114 . 1 1 30 30 LYS HA H 1 4.34 . . 1 . . . . . . . . 1155 1 115 . 1 1 30 30 LYS HB2 H 1 1.76 . . 1 . . . . . . . . 1155 1 116 . 1 1 30 30 LYS HB3 H 1 1.76 . . 1 . . . . . . . . 1155 1 117 . 1 1 30 30 LYS HG2 H 1 1.4 . . 2 . . . . . . . . 1155 1 118 . 1 1 30 30 LYS HG3 H 1 1.47 . . 2 . . . . . . . . 1155 1 119 . 1 1 30 30 LYS HD2 H 1 1.63 . . 1 . . . . . . . . 1155 1 120 . 1 1 30 30 LYS HD3 H 1 1.63 . . 1 . . . . . . . . 1155 1 121 . 1 1 30 30 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 1155 1 122 . 1 1 30 30 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 1155 1 123 . 1 1 31 31 LYS HA H 1 4.5 . . 1 . . . . . . . . 1155 1 124 . 1 1 31 31 LYS HB2 H 1 1.76 . . 2 . . . . . . . . 1155 1 125 . 1 1 31 31 LYS HB3 H 1 1.86 . . 2 . . . . . . . . 1155 1 126 . 1 1 31 31 LYS HG2 H 1 1.48 . . 2 . . . . . . . . 1155 1 127 . 1 1 31 31 LYS HG3 H 1 1.68 . . 2 . . . . . . . . 1155 1 128 . 1 1 31 31 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 1155 1 129 . 1 1 31 31 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 1155 1 130 . 1 1 31 31 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 1155 1 131 . 1 1 31 31 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 1155 1 132 . 1 1 32 32 SER HA H 1 4.43 . . 1 . . . . . . . . 1155 1 133 . 1 1 32 32 SER HB2 H 1 4.01 . . 1 . . . . . . . . 1155 1 134 . 1 1 32 32 SER HB3 H 1 3.91 . . 1 . . . . . . . . 1155 1 135 . 1 1 33 33 CYS HA H 1 4.47 . . 1 . . . . . . . . 1155 1 136 . 1 1 33 33 CYS HB2 H 1 3.12 . . 2 . . . . . . . . 1155 1 137 . 1 1 33 33 CYS HB3 H 1 3.28 . . 2 . . . . . . . . 1155 1 138 . 1 1 34 34 CYS HA H 1 5.06 . . 1 . . . . . . . . 1155 1 139 . 1 1 34 34 CYS HB2 H 1 3.51 . . 2 . . . . . . . . 1155 1 140 . 1 1 34 34 CYS HB3 H 1 3.61 . . 2 . . . . . . . . 1155 1 141 . 1 1 35 35 SER HA H 1 4.42 . . 1 . . . . . . . . 1155 1 142 . 1 1 35 35 SER HB2 H 1 3.86 . . 2 . . . . . . . . 1155 1 143 . 1 1 35 35 SER HB3 H 1 3.99 . . 2 . . . . . . . . 1155 1 144 . 1 1 36 36 CYS HA H 1 4.5 . . 1 . . . . . . . . 1155 1 145 . 1 1 36 36 CYS HB2 H 1 2.76 . . 2 . . . . . . . . 1155 1 146 . 1 1 36 36 CYS HB3 H 1 3.21 . . 2 . . . . . . . . 1155 1 147 . 1 1 37 37 CYS HA H 1 5.15 . . 1 . . . . . . . . 1155 1 148 . 1 1 37 37 CYS HB2 H 1 3.03 . . 2 . . . . . . . . 1155 1 149 . 1 1 37 37 CYS HB3 H 1 3.1 . . 2 . . . . . . . . 1155 1 150 . 1 1 38 38 PRO HA H 1 4.71 . . 1 . . . . . . . . 1155 1 151 . 1 1 38 38 PRO HB2 H 1 2.05 . . 2 . . . . . . . . 1155 1 152 . 1 1 38 38 PRO HB3 H 1 2.3 . . 2 . . . . . . . . 1155 1 153 . 1 1 38 38 PRO HG2 H 1 1.85 . . 2 . . . . . . . . 1155 1 154 . 1 1 38 38 PRO HG3 H 1 2.07 . . 2 . . . . . . . . 1155 1 155 . 1 1 38 38 PRO HD2 H 1 3.77 . . 2 . . . . . . . . 1155 1 156 . 1 1 38 38 PRO HD3 H 1 3.8 . . 2 . . . . . . . . 1155 1 157 . 1 1 39 39 VAL HA H 1 3.83 . . 1 . . . . . . . . 1155 1 158 . 1 1 39 39 VAL HB H 1 1.94 . . 1 . . . . . . . . 1155 1 159 . 1 1 39 39 VAL HG11 H 1 .9 . . 1 . . . . . . . . 1155 1 160 . 1 1 39 39 VAL HG12 H 1 .9 . . 1 . . . . . . . . 1155 1 161 . 1 1 39 39 VAL HG13 H 1 .9 . . 1 . . . . . . . . 1155 1 162 . 1 1 39 39 VAL HG21 H 1 .96 . . 1 . . . . . . . . 1155 1 163 . 1 1 39 39 VAL HG22 H 1 .96 . . 1 . . . . . . . . 1155 1 164 . 1 1 39 39 VAL HG23 H 1 .96 . . 1 . . . . . . . . 1155 1 165 . 1 1 40 40 GLY HA2 H 1 3.65 . . 2 . . . . . . . . 1155 1 166 . 1 1 40 40 GLY HA3 H 1 4.1 . . 2 . . . . . . . . 1155 1 167 . 1 1 41 41 CYS HA H 1 4.08 . . 1 . . . . . . . . 1155 1 168 . 1 1 41 41 CYS HB2 H 1 3.16 . . 2 . . . . . . . . 1155 1 169 . 1 1 41 41 CYS HB3 H 1 3.19 . . 2 . . . . . . . . 1155 1 170 . 1 1 42 42 ALA HA H 1 4.14 . . 1 . . . . . . . . 1155 1 171 . 1 1 42 42 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 1155 1 172 . 1 1 42 42 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 1155 1 173 . 1 1 42 42 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 1155 1 174 . 1 1 43 43 LYS HA H 1 4.24 . . 1 . . . . . . . . 1155 1 175 . 1 1 43 43 LYS HB2 H 1 2.04 . . 1 . . . . . . . . 1155 1 176 . 1 1 43 43 LYS HB3 H 1 2.04 . . 1 . . . . . . . . 1155 1 177 . 1 1 43 43 LYS HG2 H 1 1.56 . . 1 . . . . . . . . 1155 1 178 . 1 1 43 43 LYS HG3 H 1 1.56 . . 1 . . . . . . . . 1155 1 179 . 1 1 43 43 LYS HD2 H 1 1.71 . . 2 . . . . . . . . 1155 1 180 . 1 1 43 43 LYS HD3 H 1 1.8 . . 2 . . . . . . . . 1155 1 181 . 1 1 43 43 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 1155 1 182 . 1 1 43 43 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 1155 1 183 . 1 1 44 44 CYS HA H 1 4.66 . . 1 . . . . . . . . 1155 1 184 . 1 1 44 44 CYS HB2 H 1 2.62 . . 2 . . . . . . . . 1155 1 185 . 1 1 44 44 CYS HB3 H 1 3.74 . . 2 . . . . . . . . 1155 1 186 . 1 1 45 45 ALA HA H 1 4.14 . . 1 . . . . . . . . 1155 1 187 . 1 1 45 45 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 1155 1 188 . 1 1 45 45 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 1155 1 189 . 1 1 45 45 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 1155 1 190 . 1 1 46 46 GLN HA H 1 4.56 . . 1 . . . . . . . . 1155 1 191 . 1 1 46 46 GLN HB2 H 1 1.98 . . 2 . . . . . . . . 1155 1 192 . 1 1 46 46 GLN HB3 H 1 2.41 . . 2 . . . . . . . . 1155 1 193 . 1 1 46 46 GLN HG2 H 1 2.36 . . 1 . . . . . . . . 1155 1 194 . 1 1 46 46 GLN HG3 H 1 2.36 . . 1 . . . . . . . . 1155 1 195 . 1 1 46 46 GLN HE21 H 1 6.89 . . 2 . . . . . . . . 1155 1 196 . 1 1 46 46 GLN HE22 H 1 7.6 . . 2 . . . . . . . . 1155 1 197 . 1 1 47 47 GLY HA2 H 1 3.61 . . 2 . . . . . . . . 1155 1 198 . 1 1 47 47 GLY HA3 H 1 4.38 . . 2 . . . . . . . . 1155 1 199 . 1 1 48 48 CYS HA H 1 4.35 . . 1 . . . . . . . . 1155 1 200 . 1 1 48 48 CYS HB2 H 1 2.91 . . 2 . . . . . . . . 1155 1 201 . 1 1 48 48 CYS HB3 H 1 3 . . 2 . . . . . . . . 1155 1 202 . 1 1 49 49 ILE HA H 1 4.71 . . 1 . . . . . . . . 1155 1 203 . 1 1 49 49 ILE HB H 1 2.25 . . 1 . . . . . . . . 1155 1 204 . 1 1 49 49 ILE HG12 H 1 1 . . 2 . . . . . . . . 1155 1 205 . 1 1 49 49 ILE HG13 H 1 1.42 . . 2 . . . . . . . . 1155 1 206 . 1 1 49 49 ILE HG21 H 1 1.04 . . 1 . . . . . . . . 1155 1 207 . 1 1 49 49 ILE HG22 H 1 1.04 . . 1 . . . . . . . . 1155 1 208 . 1 1 49 49 ILE HG23 H 1 1.04 . . 1 . . . . . . . . 1155 1 209 . 1 1 49 49 ILE HD11 H 1 .95 . . 1 . . . . . . . . 1155 1 210 . 1 1 49 49 ILE HD12 H 1 .95 . . 1 . . . . . . . . 1155 1 211 . 1 1 49 49 ILE HD13 H 1 .95 . . 1 . . . . . . . . 1155 1 212 . 1 1 50 50 CYS HA H 1 4.43 . . 1 . . . . . . . . 1155 1 213 . 1 1 50 50 CYS HB2 H 1 3.12 . . 1 . . . . . . . . 1155 1 214 . 1 1 50 50 CYS HB3 H 1 2.63 . . 1 . . . . . . . . 1155 1 215 . 1 1 51 51 LYS HA H 1 4.28 . . 1 . . . . . . . . 1155 1 216 . 1 1 51 51 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 1155 1 217 . 1 1 51 51 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 1155 1 218 . 1 1 51 51 LYS HG2 H 1 1.39 . . 2 . . . . . . . . 1155 1 219 . 1 1 51 51 LYS HG3 H 1 1.47 . . 2 . . . . . . . . 1155 1 220 . 1 1 51 51 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 1155 1 221 . 1 1 51 51 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 1155 1 222 . 1 1 51 51 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 1155 1 223 . 1 1 51 51 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 1155 1 224 . 1 1 52 52 GLY HA2 H 1 3.87 . . 2 . . . . . . . . 1155 1 225 . 1 1 52 52 GLY HA3 H 1 4.07 . . 2 . . . . . . . . 1155 1 226 . 1 1 53 53 ALA HA H 1 4.47 . . 1 . . . . . . . . 1155 1 227 . 1 1 53 53 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 1155 1 228 . 1 1 53 53 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 1155 1 229 . 1 1 53 53 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 1155 1 230 . 1 1 54 54 SER HA H 1 4.63 . . 1 . . . . . . . . 1155 1 231 . 1 1 54 54 SER HB2 H 1 3.86 . . 2 . . . . . . . . 1155 1 232 . 1 1 54 54 SER HB3 H 1 3.92 . . 2 . . . . . . . . 1155 1 233 . 1 1 55 55 ASP HA H 1 4.36 . . 1 . . . . . . . . 1155 1 234 . 1 1 55 55 ASP HB2 H 1 2.78 . . 2 . . . . . . . . 1155 1 235 . 1 1 55 55 ASP HB3 H 1 2.69 . . 2 . . . . . . . . 1155 1 236 . 1 1 56 56 LYS HA H 1 4.7 . . 1 . . . . . . . . 1155 1 237 . 1 1 56 56 LYS HB2 H 1 1.69 . . 2 . . . . . . . . 1155 1 238 . 1 1 56 56 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 1155 1 239 . 1 1 56 56 LYS HG2 H 1 2.99 . . 1 . . . . . . . . 1155 1 240 . 1 1 56 56 LYS HG3 H 1 2.99 . . 1 . . . . . . . . 1155 1 241 . 1 1 57 57 CYS HA H 1 5.18 . . 1 . . . . . . . . 1155 1 242 . 1 1 57 57 CYS HB2 H 1 3.63 . . 1 . . . . . . . . 1155 1 243 . 1 1 57 57 CYS HB3 H 1 3.58 . . 1 . . . . . . . . 1155 1 244 . 1 1 58 58 SER HA H 1 4.68 . . 1 . . . . . . . . 1155 1 245 . 1 1 58 58 SER HB2 H 1 3.89 . . 2 . . . . . . . . 1155 1 246 . 1 1 58 58 SER HB3 H 1 3.98 . . 2 . . . . . . . . 1155 1 247 . 1 1 59 59 CYS HA H 1 4.59 . . 1 . . . . . . . . 1155 1 248 . 1 1 59 59 CYS HB2 H 1 3.25 . . 1 . . . . . . . . 1155 1 249 . 1 1 59 59 CYS HB3 H 1 3.25 . . 1 . . . . . . . . 1155 1 250 . 1 1 60 60 CYS HA H 1 4.74 . . 1 . . . . . . . . 1155 1 251 . 1 1 60 60 CYS HB2 H 1 3.13 . . 1 . . . . . . . . 1155 1 252 . 1 1 60 60 CYS HB3 H 1 2.66 . . 1 . . . . . . . . 1155 1 253 . 1 1 61 61 ALA HA H 1 4.12 . . 1 . . . . . . . . 1155 1 254 . 1 1 61 61 ALA HB1 H 1 1.4 . . 1 . . . . . . . . 1155 1 255 . 1 1 61 61 ALA HB2 H 1 1.4 . . 1 . . . . . . . . 1155 1 256 . 1 1 61 61 ALA HB3 H 1 1.4 . . 1 . . . . . . . . 1155 1 stop_ save_