data_16696 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16696 _Entry.Title ; HSV-1 ICP27 (REF-interation) peptide backbone assignment in free form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-01-29 _Entry.Accession_date 2010-01-29 _Entry.Last_release_date 2011-01-25 _Entry.Original_release_date 2011-01-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Richard Tunnicliffe N. B. . 16696 2 Alexander Golovanov . P. . 16696 3 Stuart Wilson . A. . 16696 4 Guillaume Hautbergue . M. . 16696 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16696 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'REF ICP27 HSV-1' . 16696 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16696 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 61 16696 '15N chemical shifts' 33 16696 '1H chemical shifts' 132 16696 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-01-25 2010-01-29 original author . 16696 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16683 'REF 54-155 with ICP27 103-138' 16696 PDB 2F3J 'REF in free form' 16696 PDB 2KT5 'BMRB Entry Tracking System' 16696 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16696 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21253573 _Citation.Full_citation . _Citation.Title 'Structural Basis for the Recognition of Cellular mRNA Export Factor REF by Herpes Viral Proteins HSV-1 ICP27 and HVS ORF57.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full 'PLoS pathogens' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e1001244 _Citation.Page_last . _Citation.Year 2011 _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 Richard Tunnicliffe . B. . 16696 1 2 Guillaume Hautbergue . M. . 16696 1 3 Priti Kalra . . . 16696 1 4 Brian Jackson . R. . 16696 1 5 Adrian Whitehouse . . . 16696 1 6 Stuart Wilson . A. . 16696 1 7 Alexander Golovanov . P. . 16696 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16696 _Assembly.ID 1 _Assembly.Name ICP27 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ICP27_103-138 1 $ICP27_103-138 A . yes native no no . . . 16696 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ICP27_103-138 _Entity.Sf_category entity _Entity.Sf_framecode ICP27_103-138 _Entity.Entry_ID 16696 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ICP27_103-138 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSVWSRLGARRPSCSPE RHGGKVARLQPPPTKAQPAR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 103-138 are correctly numbered for wild type sequence' _Entity.Polymer_author_seq_details ; The construct contains the following non-ICP27 sequence remaining from protease cleavage site at N-termini: GPLG (assigned residue numbers 99-102) ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'REF interaction fragment' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4268.970 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2KT5 . "Rrm Domain Of Mrna Export Adaptor Ref2-I Bound To Hsv-1 Icp27 Peptide" . . . . . 100.00 40 100.00 100.00 8.76e-18 . . . . 16696 1 2 no DBJ BAE44978 . "ICP27 [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.39e-12 . . . . 16696 1 3 no DBJ BAE44979 . "ICP27 [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.41e-12 . . . . 16696 1 4 no DBJ BAE44980 . "ICP27 [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.39e-12 . . . . 16696 1 5 no DBJ BAE44981 . "ICP27 [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.39e-12 . . . . 16696 1 6 no DBJ BAE44982 . "ICP27 [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.39e-12 . . . . 16696 1 7 no EMBL CAA32290 . "immediate early protein [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.23e-12 . . . . 16696 1 8 no GB AAF43147 . "ICP27 [human herpesvirus 1]" . . . . . 87.50 512 100.00 100.00 6.53e-13 . . . . 16696 1 9 no GB ACM62278 . "multifunctional expression regulator [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.30e-12 . . . . 16696 1 10 no GB ACU57136 . "immediate-early protein ICP27 [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.21e-12 . . . . 16696 1 11 no GB ADD60047 . "multifunctional expression regulator [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.43e-12 . . . . 16696 1 12 no GB ADD60124 . "multifunctional expression regulator [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.48e-12 . . . . 16696 1 13 no REF YP_009137130 . "multifunctional expression regulator [Human herpesvirus 1]" . . . . . 87.50 512 97.14 100.00 2.30e-12 . . . . 16696 1 14 no SP P10238 . "RecName: Full=mRNA export factor; AltName: Full=Immediate-early protein IE63; AltName: Full=Infected cell protein 27; Short=ICP" . . . . . 87.50 512 97.14 100.00 2.23e-12 . . . . 16696 1 15 no SP P36295 . "RecName: Full=mRNA export factor; AltName: Full=Immediate-early protein IE63; AltName: Full=Infected cell protein 27; Short=ICP" . . . . . 87.50 511 97.14 100.00 2.27e-12 . . . . 16696 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 99 GLY . 16696 1 2 100 PRO . 16696 1 3 101 LEU . 16696 1 4 102 GLY . 16696 1 5 103 SER . 16696 1 6 104 VAL . 16696 1 7 105 TRP . 16696 1 8 106 SER . 16696 1 9 107 ARG . 16696 1 10 108 LEU . 16696 1 11 109 GLY . 16696 1 12 110 ALA . 16696 1 13 111 ARG . 16696 1 14 112 ARG . 16696 1 15 113 PRO . 16696 1 16 114 SER . 16696 1 17 115 CYS . 16696 1 18 116 SER . 16696 1 19 117 PRO . 16696 1 20 118 GLU . 16696 1 21 119 ARG . 16696 1 22 120 HIS . 16696 1 23 121 GLY . 16696 1 24 122 GLY . 16696 1 25 123 LYS . 16696 1 26 124 VAL . 16696 1 27 125 ALA . 16696 1 28 126 ARG . 16696 1 29 127 LEU . 16696 1 30 128 GLN . 16696 1 31 129 PRO . 16696 1 32 130 PRO . 16696 1 33 131 PRO . 16696 1 34 132 THR . 16696 1 35 133 LYS . 16696 1 36 134 ALA . 16696 1 37 135 GLN . 16696 1 38 136 PRO . 16696 1 39 137 ALA . 16696 1 40 138 ARG . 16696 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16696 1 . PRO 2 2 16696 1 . LEU 3 3 16696 1 . GLY 4 4 16696 1 . SER 5 5 16696 1 . VAL 6 6 16696 1 . TRP 7 7 16696 1 . SER 8 8 16696 1 . ARG 9 9 16696 1 . LEU 10 10 16696 1 . GLY 11 11 16696 1 . ALA 12 12 16696 1 . ARG 13 13 16696 1 . ARG 14 14 16696 1 . PRO 15 15 16696 1 . SER 16 16 16696 1 . CYS 17 17 16696 1 . SER 18 18 16696 1 . PRO 19 19 16696 1 . GLU 20 20 16696 1 . ARG 21 21 16696 1 . HIS 22 22 16696 1 . GLY 23 23 16696 1 . GLY 24 24 16696 1 . LYS 25 25 16696 1 . VAL 26 26 16696 1 . ALA 27 27 16696 1 . ARG 28 28 16696 1 . LEU 29 29 16696 1 . GLN 30 30 16696 1 . PRO 31 31 16696 1 . PRO 32 32 16696 1 . PRO 33 33 16696 1 . THR 34 34 16696 1 . LYS 35 35 16696 1 . ALA 36 36 16696 1 . GLN 37 37 16696 1 . PRO 38 38 16696 1 . ALA 39 39 16696 1 . ARG 40 40 16696 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 16696 _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 $ICP27_103-138 . 10298 virus . 'Herpes simplex virus type 1' 'Human herpesvirus 1' . . Viruses . Simplexvirus 'Human herpesvirus 1' . . . . . . . . . . . . . . . . . . . . . 16696 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 16696 _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 $ICP27_103-138 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) RP' . . . . . . . . . . . . . . . pGEX-6P-1 . . . . . . 16696 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16696 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C/15N ICP27 103-138' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ICP27 103-138' '[U-99% 13C; U-99% 15N]' . . 1 $ICP27_103-138 . . 1 . . mM 0.05 . . . 16696 1 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16696 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 16696 1 4 L-Arg 'natural abundance' . . . . . . 50 . . mM . . . . 16696 1 5 L-Glu 'natural abundance' . . . . . . 50 . . mM . . . . 16696 1 6 2-mercaptoethanol 'natural abundance' . . . . . . 50 . . mM . . . . 16696 1 7 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16696 1 8 EDTA 'natural abundance' . . . . . . 10 . . mM . . . . 16696 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 16696 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM Na phosphate buffer, pH 6.2, 50 mM NaCl, 50 mM L-Arg, 50 mM L-Glu, 50 mM 2-mercaptoethanol, 10 mM DTT, 10 mM EDTA' 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 'ionic strength' 50 0.5 mM 16696 1 pH 6.2 0.05 pH 16696 1 pressure 1 . atm 16696 1 temperature 303 0.1 K 16696 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16696 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16696 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16696 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 16696 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16696 _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 1 600 Bruker DRX . 600 . . . 16696 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 16696 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $600 . . . . . . . . . . . . . . . . 16696 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $600 . . . . . . . . . . . . . . . . 16696 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $600 . . . . . . . . . . . . . . . . 16696 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $600 . . . . . . . . . . . . . . . . 16696 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $600 . . . . . . . . . . . . . . . . 16696 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . 1 $600 . . . . . . . . . . . . . . . . 16696 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode shift_ref _Chem_shift_reference.Entry_ID 16696 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16696 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16696 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16696 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16696 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $shift_ref _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.10 _Assigned_chem_shift_list.Chem_shift_15N_err 0.10 _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 'The file contains assignments for ICP27(103-138) in free form.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16696 1 2 '3D HNCA' . . . 16696 1 3 '3D CBCA(CO)NH' . . . 16696 1 4 '3D 1H-15N TOCSY' . . . 16696 1 5 '3D HBHA(CO)NH' . . . 16696 1 6 '3D 1H-15N NOESY' . . . 16696 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 16696 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 PRO HA H 1 4.498 0.020 . 1 . . . . 100 PRO HA . 16696 1 2 . 1 1 2 2 PRO HB2 H 1 2.354 0.020 . 2 . . . . 100 PRO HB2 . 16696 1 3 . 1 1 2 2 PRO HB3 H 1 1.980 0.020 . 2 . . . . 100 PRO HB3 . 16696 1 4 . 1 1 2 2 PRO CA C 13 63.436 0.100 . 1 . . . . 100 PRO CA . 16696 1 5 . 1 1 2 2 PRO CB C 13 32.204 0.100 . 1 . . . . 100 PRO CB . 16696 1 6 . 1 1 3 3 LEU H H 1 8.524 0.020 . 1 . . . . 101 LEU H . 16696 1 7 . 1 1 3 3 LEU HA H 1 4.392 0.020 . 1 . . . . 101 LEU HA . 16696 1 8 . 1 1 3 3 LEU HB2 H 1 1.689 0.020 . 2 . . . . 101 LEU HB2 . 16696 1 9 . 1 1 3 3 LEU HB3 H 1 1.550 0.020 . 2 . . . . 101 LEU HB3 . 16696 1 10 . 1 1 3 3 LEU CA C 13 58.080 0.100 . 1 . . . . 101 LEU CA . 16696 1 11 . 1 1 3 3 LEU CB C 13 42.387 0.100 . 1 . . . . 101 LEU CB . 16696 1 12 . 1 1 3 3 LEU N N 15 121.328 0.100 . 1 . . . . 101 LEU N . 16696 1 13 . 1 1 4 4 GLY H H 1 8.398 0.020 . 1 . . . . 102 GLY H . 16696 1 14 . 1 1 4 4 GLY HA2 H 1 4.124 0.020 . 2 . . . . 102 GLY HA2 . 16696 1 15 . 1 1 4 4 GLY HA3 H 1 4.022 0.020 . 2 . . . . 102 GLY HA3 . 16696 1 16 . 1 1 4 4 GLY CA C 13 44.360 0.100 . 1 . . . . 102 GLY CA . 16696 1 17 . 1 1 4 4 GLY N N 15 109.430 0.100 . 1 . . . . 102 GLY N . 16696 1 18 . 1 1 5 5 SER H H 1 8.162 0.020 . 1 . . . . 103 SER H . 16696 1 19 . 1 1 5 5 SER HA H 1 4.540 0.020 . 1 . . . . 103 SER HA . 16696 1 20 . 1 1 5 5 SER HB2 H 1 4.190 0.020 . 2 . . . . 103 SER HB2 . 16696 1 21 . 1 1 5 5 SER HB3 H 1 3.990 0.020 . 2 . . . . 103 SER HB3 . 16696 1 22 . 1 1 5 5 SER CA C 13 58.137 0.100 . 1 . . . . 103 SER CA . 16696 1 23 . 1 1 5 5 SER CB C 13 64.420 0.100 . 1 . . . . 103 SER CB . 16696 1 24 . 1 1 5 5 SER N N 15 115.686 0.100 . 1 . . . . 103 SER N . 16696 1 25 . 1 1 6 6 VAL H H 1 8.072 0.020 . 1 . . . . 104 VAL H . 16696 1 26 . 1 1 6 6 VAL HA H 1 4.120 0.020 . 1 . . . . 104 VAL HA . 16696 1 27 . 1 1 6 6 VAL HB H 1 2.077 0.020 . 1 . . . . 104 VAL HB . 16696 1 28 . 1 1 6 6 VAL CA C 13 62.187 0.100 . 1 . . . . 104 VAL CA . 16696 1 29 . 1 1 6 6 VAL N N 15 121.339 0.100 . 1 . . . . 104 VAL N . 16696 1 30 . 1 1 7 7 TRP H H 1 7.981 0.020 . 1 . . . . 105 TRP H . 16696 1 31 . 1 1 7 7 TRP HA H 1 4.660 0.020 . 1 . . . . 105 TRP HA . 16696 1 32 . 1 1 7 7 TRP HB2 H 1 3.238 0.020 . 2 . . . . 105 TRP HB2 . 16696 1 33 . 1 1 7 7 TRP HB3 H 1 3.238 0.020 . 2 . . . . 105 TRP HB3 . 16696 1 34 . 1 1 7 7 TRP HE1 H 1 10.170 0.020 . 1 . . . . 105 TRP HE3 . 16696 1 35 . 1 1 7 7 TRP CA C 13 56.280 0.100 . 1 . . . . 105 TRP CA . 16696 1 36 . 1 1 7 7 TRP CB C 13 29.940 0.100 . 1 . . . . 105 TRP CB . 16696 1 37 . 1 1 7 7 TRP N N 15 123.050 0.100 . 1 . . . . 105 TRP N . 16696 1 38 . 1 1 7 7 TRP NE1 N 15 129.309 0.100 . 1 . . . . 105 TRP NE1 . 16696 1 39 . 1 1 8 8 SER H H 1 7.880 0.020 . 1 . . . . 106 SER H . 16696 1 40 . 1 1 8 8 SER HA H 1 4.520 0.020 . 1 . . . . 106 SER HA . 16696 1 41 . 1 1 8 8 SER HB2 H 1 4.020 0.020 . 2 . . . . 106 SER HB2 . 16696 1 42 . 1 1 8 8 SER HB3 H 1 4.020 0.020 . 2 . . . . 106 SER HB3 . 16696 1 43 . 1 1 8 8 SER CA C 13 56.900 0.100 . 1 . . . . 106 SER CA . 16696 1 44 . 1 1 8 8 SER N N 15 116.801 0.100 . 1 . . . . 106 SER N . 16696 1 45 . 1 1 9 9 ARG H H 1 8.025 0.020 . 1 . . . . 107 ARG H . 16696 1 46 . 1 1 9 9 ARG N N 15 122.416 0.100 . 1 . . . . 107 ARG N . 16696 1 47 . 1 1 10 10 LEU H H 1 8.032 0.020 . 1 . . . . 108 LEU H . 16696 1 48 . 1 1 10 10 LEU HA H 1 5.010 0.020 . 1 . . . . 108 LEU HA . 16696 1 49 . 1 1 10 10 LEU HB2 H 1 1.841 0.020 . 2 . . . . 108 LEU HB2 . 16696 1 50 . 1 1 10 10 LEU HB3 H 1 1.558 0.020 . 2 . . . . 108 LEU HB3 . 16696 1 51 . 1 1 10 10 LEU CA C 13 51.200 0.100 . 1 . . . . 108 LEU CA . 16696 1 52 . 1 1 10 10 LEU CB C 13 41.930 0.100 . 1 . . . . 108 LEU CB . 16696 1 53 . 1 1 10 10 LEU N N 15 121.716 0.100 . 1 . . . . 108 LEU N . 16696 1 54 . 1 1 11 11 GLY H H 1 8.194 0.020 . 1 . . . . 109 GLY H . 16696 1 55 . 1 1 11 11 GLY HA2 H 1 4.001 0.020 . 2 . . . . 109 GLY HA2 . 16696 1 56 . 1 1 11 11 GLY HA3 H 1 4.001 0.020 . 2 . . . . 109 GLY HA3 . 16696 1 57 . 1 1 11 11 GLY CA C 13 45.055 0.100 . 1 . . . . 109 GLY CA . 16696 1 58 . 1 1 11 11 GLY N N 15 109.222 0.100 . 1 . . . . 109 GLY N . 16696 1 59 . 1 1 12 12 ALA H H 1 7.976 0.020 . 1 . . . . 110 ALA H . 16696 1 60 . 1 1 12 12 ALA HA H 1 4.500 0.020 . 1 . . . . 110 ALA HA . 16696 1 61 . 1 1 12 12 ALA HB1 H 1 1.449 0.020 . 1 . . . . 110 ALA HB . 16696 1 62 . 1 1 12 12 ALA HB2 H 1 1.449 0.020 . 1 . . . . 110 ALA HB . 16696 1 63 . 1 1 12 12 ALA HB3 H 1 1.449 0.020 . 1 . . . . 110 ALA HB . 16696 1 64 . 1 1 12 12 ALA CA C 13 51.625 0.100 . 1 . . . . 110 ALA CA . 16696 1 65 . 1 1 12 12 ALA CB C 13 20.598 0.100 . 1 . . . . 110 ALA CB . 16696 1 66 . 1 1 12 12 ALA N N 15 123.476 0.100 . 1 . . . . 110 ALA N . 16696 1 67 . 1 1 13 13 ARG H H 1 8.197 0.020 . 1 . . . . 111 ARG H . 16696 1 68 . 1 1 13 13 ARG HA H 1 4.320 0.020 . 1 . . . . 111 ARG HA . 16696 1 69 . 1 1 13 13 ARG CA C 13 56.198 0.100 . 1 . . . . 111 ARG CA . 16696 1 70 . 1 1 13 13 ARG CB C 13 30.786 0.100 . 1 . . . . 111 ARG CB . 16696 1 71 . 1 1 13 13 ARG N N 15 120.139 0.100 . 1 . . . . 111 ARG N . 16696 1 72 . 1 1 14 14 ARG H H 1 8.279 0.020 . 1 . . . . 112 ARG H . 16696 1 73 . 1 1 14 14 ARG HA H 1 4.336 0.020 . 1 . . . . 112 ARG HA . 16696 1 74 . 1 1 14 14 ARG CA C 13 54.098 0.100 . 1 . . . . 112 ARG CA . 16696 1 75 . 1 1 14 14 ARG N N 15 123.520 0.100 . 1 . . . . 112 ARG N . 16696 1 76 . 1 1 15 15 PRO HA H 1 4.434 0.020 . 1 . . . . 113 PRO HA . 16696 1 77 . 1 1 15 15 PRO HB2 H 1 2.302 0.020 . 2 . . . . 113 PRO HB2 . 16696 1 78 . 1 1 15 15 PRO HB3 H 1 2.302 0.020 . 2 . . . . 113 PRO HB3 . 16696 1 79 . 1 1 15 15 PRO CA C 13 63.550 0.100 . 1 . . . . 113 PRO CA . 16696 1 80 . 1 1 15 15 PRO CB C 13 32.017 0.100 . 1 . . . . 113 PRO CB . 16696 1 81 . 1 1 16 16 SER H H 1 8.396 0.020 . 1 . . . . 114 SER H . 16696 1 82 . 1 1 16 16 SER HA H 1 4.418 0.020 . 1 . . . . 114 SER HA . 16696 1 83 . 1 1 16 16 SER HB2 H 1 3.893 0.020 . 2 . . . . 114 SER HB2 . 16696 1 84 . 1 1 16 16 SER HB3 H 1 3.893 0.020 . 2 . . . . 114 SER HB3 . 16696 1 85 . 1 1 16 16 SER CA C 13 58.282 0.100 . 1 . . . . 114 SER CA . 16696 1 86 . 1 1 16 16 SER CB C 13 63.640 0.100 . 1 . . . . 114 SER CB . 16696 1 87 . 1 1 16 16 SER N N 15 116.077 0.100 . 1 . . . . 114 SER N . 16696 1 88 . 1 1 17 17 CYS H H 1 8.290 0.020 . 1 . . . . 115 CYS H . 16696 1 89 . 1 1 17 17 CYS HA H 1 4.587 0.020 . 1 . . . . 115 CYS HA . 16696 1 90 . 1 1 17 17 CYS HB2 H 1 2.958 0.020 . 2 . . . . 115 CYS HB2 . 16696 1 91 . 1 1 17 17 CYS HB3 H 1 2.958 0.020 . 2 . . . . 115 CYS HB3 . 16696 1 92 . 1 1 17 17 CYS CA C 13 58.079 0.100 . 1 . . . . 115 CYS CA . 16696 1 93 . 1 1 17 17 CYS CB C 13 28.124 0.100 . 1 . . . . 115 CYS CB . 16696 1 94 . 1 1 17 17 CYS N N 15 120.339 0.100 . 1 . . . . 115 CYS N . 16696 1 95 . 1 1 18 18 SER H H 1 8.333 0.020 . 1 . . . . 116 SER H . 16696 1 96 . 1 1 18 18 SER HA H 1 4.807 0.020 . 1 . . . . 116 SER HA . 16696 1 97 . 1 1 18 18 SER HB2 H 1 3.892 0.020 . 2 . . . . 116 SER HB2 . 16696 1 98 . 1 1 18 18 SER HB3 H 1 3.892 0.020 . 2 . . . . 116 SER HB3 . 16696 1 99 . 1 1 18 18 SER CA C 13 56.851 0.100 . 1 . . . . 116 SER CA . 16696 1 100 . 1 1 18 18 SER N N 15 119.279 0.100 . 1 . . . . 116 SER N . 16696 1 101 . 1 1 19 19 PRO HA H 1 4.437 0.020 . 1 . . . . 117 PRO HA . 16696 1 102 . 1 1 19 19 PRO HB2 H 1 2.307 0.020 . 2 . . . . 117 PRO HB2 . 16696 1 103 . 1 1 19 19 PRO HB3 H 1 1.920 0.020 . 2 . . . . 117 PRO HB3 . 16696 1 104 . 1 1 19 19 PRO CA C 13 63.514 0.100 . 1 . . . . 117 PRO CA . 16696 1 105 . 1 1 19 19 PRO CB C 13 31.919 0.100 . 1 . . . . 117 PRO CB . 16696 1 106 . 1 1 20 20 GLU H H 1 8.419 0.020 . 1 . . . . 118 GLU H . 16696 1 107 . 1 1 20 20 GLU HA H 1 4.233 0.020 . 1 . . . . 118 GLU HA . 16696 1 108 . 1 1 20 20 GLU HB2 H 1 1.933 0.020 . 2 . . . . 118 GLU HB2 . 16696 1 109 . 1 1 20 20 GLU HB3 H 1 1.933 0.020 . 2 . . . . 118 GLU HB3 . 16696 1 110 . 1 1 20 20 GLU CA C 13 56.698 0.100 . 1 . . . . 118 GLU CA . 16696 1 111 . 1 1 20 20 GLU CB C 13 29.910 0.100 . 1 . . . . 118 GLU CB . 16696 1 112 . 1 1 20 20 GLU N N 15 120.759 0.100 . 1 . . . . 118 GLU N . 16696 1 113 . 1 1 21 21 ARG H H 1 8.219 0.020 . 1 . . . . 119 ARG H . 16696 1 114 . 1 1 21 21 ARG HA H 1 4.334 0.020 . 1 . . . . 119 ARG HA . 16696 1 115 . 1 1 21 21 ARG HB2 H 1 1.746 0.020 . 2 . . . . 119 ARG HB2 . 16696 1 116 . 1 1 21 21 ARG HB3 H 1 1.746 0.020 . 2 . . . . 119 ARG HB3 . 16696 1 117 . 1 1 21 21 ARG CA C 13 55.975 0.100 . 1 . . . . 119 ARG CA . 16696 1 118 . 1 1 21 21 ARG CB C 13 30.650 0.100 . 1 . . . . 119 ARG CB . 16696 1 119 . 1 1 21 21 ARG N N 15 121.909 0.100 . 1 . . . . 119 ARG N . 16696 1 120 . 1 1 22 22 HIS H H 1 8.421 0.020 . 1 . . . . 120 HIS H . 16696 1 121 . 1 1 22 22 HIS HA H 1 4.724 0.020 . 1 . . . . 120 HIS HA . 16696 1 122 . 1 1 22 22 HIS HB2 H 1 3.165 0.020 . 2 . . . . 120 HIS HB2 . 16696 1 123 . 1 1 22 22 HIS HB3 H 1 3.165 0.020 . 2 . . . . 120 HIS HB3 . 16696 1 124 . 1 1 22 22 HIS CA C 13 55.830 0.100 . 1 . . . . 120 HIS CA . 16696 1 125 . 1 1 22 22 HIS CB C 13 29.900 0.100 . 1 . . . . 120 HIS CB . 16696 1 126 . 1 1 22 22 HIS N N 15 120.171 0.100 . 1 . . . . 120 HIS N . 16696 1 127 . 1 1 23 23 GLY H H 1 8.428 0.020 . 1 . . . . 121 GLY H . 16696 1 128 . 1 1 23 23 GLY HA2 H 1 4.007 0.020 . 2 . . . . 121 GLY HA2 . 16696 1 129 . 1 1 23 23 GLY HA3 H 1 4.007 0.020 . 2 . . . . 121 GLY HA3 . 16696 1 130 . 1 1 23 23 GLY CA C 13 45.055 0.100 . 1 . . . . 121 GLY CA . 16696 1 131 . 1 1 23 23 GLY N N 15 110.202 0.100 . 1 . . . . 121 GLY N . 16696 1 132 . 1 1 24 24 GLY H H 1 8.299 0.020 . 1 . . . . 122 GLY H . 16696 1 133 . 1 1 24 24 GLY HA2 H 1 3.998 0.020 . 2 . . . . 122 GLY HA2 . 16696 1 134 . 1 1 24 24 GLY HA3 H 1 3.998 0.020 . 2 . . . . 122 GLY HA3 . 16696 1 135 . 1 1 24 24 GLY CA C 13 45.105 0.100 . 1 . . . . 122 GLY CA . 16696 1 136 . 1 1 24 24 GLY N N 15 108.786 0.100 . 1 . . . . 122 GLY N . 16696 1 137 . 1 1 25 25 LYS H H 1 8.169 0.020 . 1 . . . . 123 LYS H . 16696 1 138 . 1 1 25 25 LYS HA H 1 4.368 0.020 . 1 . . . . 123 LYS HA . 16696 1 139 . 1 1 25 25 LYS HB2 H 1 1.841 0.020 . 2 . . . . 123 LYS HB2 . 16696 1 140 . 1 1 25 25 LYS HB3 H 1 1.841 0.020 . 2 . . . . 123 LYS HB3 . 16696 1 141 . 1 1 25 25 LYS CA C 13 56.429 0.100 . 1 . . . . 123 LYS CA . 16696 1 142 . 1 1 25 25 LYS CB C 13 33.015 0.100 . 1 . . . . 123 LYS CB . 16696 1 143 . 1 1 25 25 LYS N N 15 120.941 0.100 . 1 . . . . 123 LYS N . 16696 1 144 . 1 1 26 26 VAL H H 1 8.106 0.020 . 1 . . . . 124 VAL H . 16696 1 145 . 1 1 26 26 VAL HA H 1 4.118 0.020 . 1 . . . . 124 VAL HA . 16696 1 146 . 1 1 26 26 VAL HB H 1 2.075 0.020 . 1 . . . . 124 VAL HB . 16696 1 147 . 1 1 26 26 VAL CA C 13 62.102 0.100 . 1 . . . . 124 VAL CA . 16696 1 148 . 1 1 26 26 VAL CB C 13 32.668 0.100 . 1 . . . . 124 VAL CB . 16696 1 149 . 1 1 26 26 VAL N N 15 121.670 0.100 . 1 . . . . 124 VAL N . 16696 1 150 . 1 1 27 27 ALA H H 1 8.301 0.020 . 1 . . . . 125 ALA H . 16696 1 151 . 1 1 27 27 ALA HA H 1 4.338 0.020 . 1 . . . . 125 ALA HA . 16696 1 152 . 1 1 27 27 ALA HB1 H 1 1.393 0.020 . 1 . . . . 125 ALA HB . 16696 1 153 . 1 1 27 27 ALA HB2 H 1 1.393 0.020 . 1 . . . . 125 ALA HB . 16696 1 154 . 1 1 27 27 ALA HB3 H 1 1.393 0.020 . 1 . . . . 125 ALA HB . 16696 1 155 . 1 1 27 27 ALA CA C 13 52.435 0.100 . 1 . . . . 125 ALA CA . 16696 1 156 . 1 1 27 27 ALA CB C 13 19.151 0.100 . 1 . . . . 125 ALA CB . 16696 1 157 . 1 1 27 27 ALA N N 15 128.244 0.100 . 1 . . . . 125 ALA N . 16696 1 158 . 1 1 28 28 ARG H H 1 8.206 0.020 . 1 . . . . 126 ARG H . 16696 1 159 . 1 1 28 28 ARG HA H 1 4.338 0.020 . 1 . . . . 126 ARG HA . 16696 1 160 . 1 1 28 28 ARG HB2 H 1 1.858 0.020 . 2 . . . . 126 ARG HB2 . 16696 1 161 . 1 1 28 28 ARG HB3 H 1 1.858 0.020 . 2 . . . . 126 ARG HB3 . 16696 1 162 . 1 1 28 28 ARG CA C 13 56.001 0.100 . 1 . . . . 126 ARG CA . 16696 1 163 . 1 1 28 28 ARG CB C 13 30.749 0.100 . 1 . . . . 126 ARG CB . 16696 1 164 . 1 1 28 28 ARG N N 15 120.579 0.100 . 1 . . . . 126 ARG N . 16696 1 165 . 1 1 29 29 LEU H H 1 8.205 0.020 . 1 . . . . 127 LEU H . 16696 1 166 . 1 1 29 29 LEU HA H 1 4.388 0.020 . 1 . . . . 127 LEU HA . 16696 1 167 . 1 1 29 29 LEU HB2 H 1 1.616 0.020 . 2 . . . . 127 LEU HB2 . 16696 1 168 . 1 1 29 29 LEU HB3 H 1 1.616 0.020 . 2 . . . . 127 LEU HB3 . 16696 1 169 . 1 1 29 29 LEU CA C 13 54.915 0.100 . 1 . . . . 127 LEU CA . 16696 1 170 . 1 1 29 29 LEU CB C 13 42.342 0.100 . 1 . . . . 127 LEU CB . 16696 1 171 . 1 1 29 29 LEU N N 15 123.692 0.100 . 1 . . . . 127 LEU N . 16696 1 172 . 1 1 30 30 GLN H H 1 8.280 0.020 . 1 . . . . 128 GLN H . 16696 1 173 . 1 1 30 30 GLN HA H 1 4.674 0.020 . 1 . . . . 128 GLN HA . 16696 1 174 . 1 1 30 30 GLN CA C 13 53.393 0.100 . 1 . . . . 128 GLN CA . 16696 1 175 . 1 1 30 30 GLN N N 15 122.609 0.100 . 1 . . . . 128 GLN N . 16696 1 176 . 1 1 33 33 PRO HA H 1 4.526 0.020 . 1 . . . . 131 PRO HA . 16696 1 177 . 1 1 33 33 PRO HB2 H 1 2.336 0.020 . 2 . . . . 131 PRO HB2 . 16696 1 178 . 1 1 33 33 PRO HB3 H 1 1.963 0.020 . 2 . . . . 131 PRO HB3 . 16696 1 179 . 1 1 33 33 PRO CA C 13 62.970 0.100 . 1 . . . . 131 PRO CA . 16696 1 180 . 1 1 33 33 PRO CB C 13 31.857 0.100 . 1 . . . . 131 PRO CB . 16696 1 181 . 1 1 34 34 THR H H 1 8.123 0.020 . 1 . . . . 132 THR H . 16696 1 182 . 1 1 34 34 THR HA H 1 4.317 0.020 . 1 . . . . 132 THR HA . 16696 1 183 . 1 1 34 34 THR HB H 1 4.215 0.020 . 1 . . . . 132 THR HB . 16696 1 184 . 1 1 34 34 THR CA C 13 61.833 0.100 . 1 . . . . 132 THR CA . 16696 1 185 . 1 1 34 34 THR CB C 13 69.908 0.100 . 1 . . . . 132 THR CB . 16696 1 186 . 1 1 34 34 THR N N 15 114.534 0.100 . 1 . . . . 132 THR N . 16696 1 187 . 1 1 35 35 LYS H H 1 8.235 0.020 . 1 . . . . 133 LYS H . 16696 1 188 . 1 1 35 35 LYS HA H 1 4.353 0.020 . 1 . . . . 133 LYS HA . 16696 1 189 . 1 1 35 35 LYS HB2 H 1 1.859 0.020 . 2 . . . . 133 LYS HB2 . 16696 1 190 . 1 1 35 35 LYS HB3 H 1 1.762 0.020 . 2 . . . . 133 LYS HB3 . 16696 1 191 . 1 1 35 35 LYS CA C 13 56.136 0.100 . 1 . . . . 133 LYS CA . 16696 1 192 . 1 1 35 35 LYS CB C 13 33.083 0.100 . 1 . . . . 133 LYS CB . 16696 1 193 . 1 1 35 35 LYS N N 15 123.710 0.100 . 1 . . . . 133 LYS N . 16696 1 194 . 1 1 36 36 ALA H H 1 8.243 0.020 . 1 . . . . 134 ALA H . 16696 1 195 . 1 1 36 36 ALA HA H 1 4.330 0.020 . 1 . . . . 134 ALA HA . 16696 1 196 . 1 1 36 36 ALA HB1 H 1 1.389 0.020 . 1 . . . . 134 ALA HB . 16696 1 197 . 1 1 36 36 ALA HB2 H 1 1.389 0.020 . 1 . . . . 134 ALA HB . 16696 1 198 . 1 1 36 36 ALA HB3 H 1 1.389 0.020 . 1 . . . . 134 ALA HB . 16696 1 199 . 1 1 36 36 ALA CA C 13 52.309 0.100 . 1 . . . . 134 ALA CA . 16696 1 200 . 1 1 36 36 ALA CB C 13 19.151 0.100 . 1 . . . . 134 ALA CB . 16696 1 201 . 1 1 36 36 ALA N N 15 125.652 0.100 . 1 . . . . 134 ALA N . 16696 1 202 . 1 1 37 37 GLN H H 1 8.280 0.020 . 1 . . . . 135 GLN H . 16696 1 203 . 1 1 37 37 GLN HA H 1 4.662 0.020 . 1 . . . . 135 GLN HA . 16696 1 204 . 1 1 37 37 GLN HB2 H 1 1.960 0.020 . 2 . . . . 135 GLN HB2 . 16696 1 205 . 1 1 37 37 GLN HB3 H 1 2.118 0.020 . 2 . . . . 135 GLN HB3 . 16696 1 206 . 1 1 37 37 GLN CA C 13 53.487 0.100 . 1 . . . . 135 GLN CA . 16696 1 207 . 1 1 37 37 GLN N N 15 120.908 0.100 . 1 . . . . 135 GLN N . 16696 1 208 . 1 1 38 38 PRO HA H 1 4.441 0.020 . 1 . . . . 136 PRO HA . 16696 1 209 . 1 1 38 38 PRO HB2 H 1 1.947 0.020 . 2 . . . . 136 PRO HB2 . 16696 1 210 . 1 1 38 38 PRO HB3 H 1 2.321 0.020 . 2 . . . . 136 PRO HB3 . 16696 1 211 . 1 1 38 38 PRO CA C 13 63.030 0.100 . 1 . . . . 136 PRO CA . 16696 1 212 . 1 1 38 38 PRO CB C 13 32.028 0.100 . 1 . . . . 136 PRO CB . 16696 1 213 . 1 1 39 39 ALA H H 1 8.352 0.020 . 1 . . . . 137 ALA H . 16696 1 214 . 1 1 39 39 ALA HA H 1 4.331 0.020 . 1 . . . . 137 ALA HA . 16696 1 215 . 1 1 39 39 ALA HB1 H 1 1.428 0.020 . 1 . . . . 137 ALA HB . 16696 1 216 . 1 1 39 39 ALA HB2 H 1 1.428 0.020 . 1 . . . . 137 ALA HB . 16696 1 217 . 1 1 39 39 ALA HB3 H 1 1.428 0.020 . 1 . . . . 137 ALA HB . 16696 1 218 . 1 1 39 39 ALA CA C 13 52.518 0.100 . 1 . . . . 137 ALA CA . 16696 1 219 . 1 1 39 39 ALA CB C 13 19.075 0.100 . 1 . . . . 137 ALA CB . 16696 1 220 . 1 1 39 39 ALA N N 15 124.911 0.100 . 1 . . . . 137 ALA N . 16696 1 221 . 1 1 40 40 ARG H H 1 7.827 0.020 . 1 . . . . 138 ARG H . 16696 1 222 . 1 1 40 40 ARG HA H 1 4.195 0.020 . 1 . . . . 138 ARG HA . 16696 1 223 . 1 1 40 40 ARG HB2 H 1 1.666 0.020 . 2 . . . . 138 ARG HB2 . 16696 1 224 . 1 1 40 40 ARG HB3 H 1 1.797 0.020 . 2 . . . . 138 ARG HB3 . 16696 1 225 . 1 1 40 40 ARG CA C 13 57.312 0.100 . 1 . . . . 138 ARG CA . 16696 1 226 . 1 1 40 40 ARG N N 15 125.257 0.100 . 1 . . . . 138 ARG N . 16696 1 stop_ save_