data_16886 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16886 _Entry.Title ; NS2 [27-59] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-21 _Entry.Accession_date 2010-04-21 _Entry.Last_release_date 2011-05-19 _Entry.Original_release_date 2011-05-19 _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 ; Hepatitis C Virus NS2 protein 27 to 59 sequence ; _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 Roland Montserret . . . 16886 2 Ralf Bartenschlager . . . 16886 3 Francois Penin . . . 16886 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' . 16886 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'hepatitis C virus' . 16886 'membrane protein' . 16886 'NS2 domain' . 16886 'viral protein' . 16886 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16886 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 120 16886 '1H chemical shifts' 270 16886 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 . . 2011-05-19 2010-04-21 original author . 16886 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15579 'HCV NS2 [1-27]' 16886 BMRB 16892 'HCV NS2 [60-99]' 16886 PDB 1JY0 'HCV NS2 [1-27]' 16886 PDB 2KWT 'BMRB Entry Tracking System' 16886 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16886 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21187906 _Citation.Full_citation . _Citation.Title 'Structural and functional studies of nonstructural protein 2 of the hepatitis C virus reveal its key role as organizer of virion assembly.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full 'PLoS pathogens' _Citation.Journal_volume 6 _Citation.Journal_issue 12 _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 . _Citation.Page_last . _Citation.Year 2010 _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 Vlastimil Jirasko . . . 16886 1 2 Roland Montserret . . . 16886 1 3 'Ji Young' Lee . . . 16886 1 4 Jerome Gouttenoire . . . 16886 1 5 Darius Moradpour . . . 16886 1 6 Francois Penin . . . 16886 1 7 Ralf Bartenschlager . . . 16886 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hepatitis C Virus' 16886 1 'membrane protein' 16886 1 'NS2 protein' 16886 1 'structural and functional characterization' 16886 1 'viral protein' 16886 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16886 _Assembly.ID 1 _Assembly.Name 'HCV NS2 [27-59]' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'HCV NS2 [27-59]' 1 $NS2 A . yes native no no . . . 16886 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS2 _Entity.Sf_category entity _Entity.Sf_framecode NS2 _Entity.Entry_ID 16886 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HCV NS2 [27-59]' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KLFLARLIWWLQYFITRAEA HLQVWIPPLNVRG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 27-59 _Entity.Polymer_author_seq_details . _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'NS2 [27-59]' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4054.897 _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 2KWT . "Solution Structure Of Ns2 [27-59]" . . . . . 100.00 33 100.00 100.00 8.01e-14 . . . . 16886 1 2 no DBJ BAA01728 . "polyprotein precursor [Hepatitis C virus]" . . . . . 100.00 3010 96.97 100.00 7.86e-14 . . . . 16886 1 3 no DBJ BAB18800 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3010 96.97 96.97 2.11e-13 . . . . 16886 1 4 no DBJ BAB18808 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3010 96.97 100.00 9.34e-14 . . . . 16886 1 5 no DBJ BAD73970 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 96.97 100.00 9.07e-14 . . . . 16886 1 6 no DBJ BAD73971 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 96.97 100.00 1.01e-13 . . . . 16886 1 7 no EMBL CAB46677 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 100.00 100.00 3.65e-14 . . . . 16886 1 8 no EMBL CAB46911 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 2201 100.00 100.00 1.36e-14 . . . . 16886 1 9 no EMBL CAB46915 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 100.00 2201 100.00 100.00 1.36e-14 . . . . 16886 1 10 no GB AAD56184 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 96.97 96.97 3.12e-13 . . . . 16886 1 11 no GB AAD56185 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 96.97 96.97 2.98e-13 . . . . 16886 1 12 no GB AAD56192 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 96.97 100.00 8.09e-14 . . . . 16886 1 13 no GB AAD56193 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 96.97 100.00 8.24e-14 . . . . 16886 1 14 no GB AAF65942 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 96.97 100.00 8.09e-14 . . . . 16886 1 15 no SP P29846 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3010 96.97 100.00 6.30e-14 . . . . 16886 1 16 no SP Q9WMX2 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3010 100.00 100.00 3.65e-14 . . . . 16886 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'membrane protein' 16886 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 27 LYS . 16886 1 2 28 LEU . 16886 1 3 29 PHE . 16886 1 4 30 LEU . 16886 1 5 31 ALA . 16886 1 6 32 ARG . 16886 1 7 33 LEU . 16886 1 8 34 ILE . 16886 1 9 35 TRP . 16886 1 10 36 TRP . 16886 1 11 37 LEU . 16886 1 12 38 GLN . 16886 1 13 39 TYR . 16886 1 14 40 PHE . 16886 1 15 41 ILE . 16886 1 16 42 THR . 16886 1 17 43 ARG . 16886 1 18 44 ALA . 16886 1 19 45 GLU . 16886 1 20 46 ALA . 16886 1 21 47 HIS . 16886 1 22 48 LEU . 16886 1 23 49 GLN . 16886 1 24 50 VAL . 16886 1 25 51 TRP . 16886 1 26 52 ILE . 16886 1 27 53 PRO . 16886 1 28 54 PRO . 16886 1 29 55 LEU . 16886 1 30 56 ASN . 16886 1 31 57 VAL . 16886 1 32 58 ARG . 16886 1 33 59 GLY . 16886 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 . LYS 1 1 16886 1 . LEU 2 2 16886 1 . PHE 3 3 16886 1 . LEU 4 4 16886 1 . ALA 5 5 16886 1 . ARG 6 6 16886 1 . LEU 7 7 16886 1 . ILE 8 8 16886 1 . TRP 9 9 16886 1 . TRP 10 10 16886 1 . LEU 11 11 16886 1 . GLN 12 12 16886 1 . TYR 13 13 16886 1 . PHE 14 14 16886 1 . ILE 15 15 16886 1 . THR 16 16 16886 1 . ARG 17 17 16886 1 . ALA 18 18 16886 1 . GLU 19 19 16886 1 . ALA 20 20 16886 1 . HIS 21 21 16886 1 . LEU 22 22 16886 1 . GLN 23 23 16886 1 . VAL 24 24 16886 1 . TRP 25 25 16886 1 . ILE 26 26 16886 1 . PRO 27 27 16886 1 . PRO 28 28 16886 1 . LEU 29 29 16886 1 . ASN 30 30 16886 1 . VAL 31 31 16886 1 . ARG 32 32 16886 1 . GLY 33 33 16886 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 16886 _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 $NS2 . 11103 virus . 'Hepatitis C Virus' 'Hepatitis C Virus' . . virus . Hepacivirus 'Hepatitis C Virus' . . . . . . . . . . . . . . . . . . . . . 16886 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 16886 _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 $NS2 . 'chemical synthesis' none . . . . . . . . . . . . . . . . . . none . . none . . . . . . 16886 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16886 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'mixture of 50% Trifluoro Ethanol D2OH and 50% H2O (v/v).' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 NS2 'natural abundance' . . 1 $NS2 . . 1.2 . . mM . . . . 16886 1 2 TFE [U-2H] . . . . . . 50 . . '% v/v' . . . . 16886 1 3 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 16886 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16886 _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 'ionic strength' 0 . M 16886 1 pH 6 . pH 16886 1 pressure 1 . atm 16886 1 temperature 298 . K 16886 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 16886 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16886 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16886 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 16886 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16886 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16886 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16886 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.19 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16886 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16886 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16886 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16886 _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 Varian UnityPlus . 500 . . . 16886 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 16886 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16886 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16886 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16886 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16886 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'DSS in sample for direct 1H referencing' 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 . . . . . . . . . 16886 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16886 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 16886 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _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 '2D 1H-1H NOESY' . . . 16886 1 3 '2D 1H-13C HSQC' . . . 16886 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 2 $Sparky . . 16886 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 LYS HA H 1 4.13 0.01 . 1 . . . . 27 LYS HA . 16886 1 2 . 1 1 1 1 LYS HB2 H 1 1.97 0.01 . 1 . . . . 27 LYS HB2 . 16886 1 3 . 1 1 1 1 LYS HB3 H 1 1.97 0.01 . 1 . . . . 27 LYS HB3 . 16886 1 4 . 1 1 1 1 LYS HD2 H 1 1.80 0.01 . 1 . . . . 27 LYS HD2 . 16886 1 5 . 1 1 1 1 LYS HD3 H 1 1.80 0.01 . 1 . . . . 27 LYS HD3 . 16886 1 6 . 1 1 1 1 LYS HE2 H 1 3.07 0.01 . 1 . . . . 27 LYS HE2 . 16886 1 7 . 1 1 1 1 LYS HE3 H 1 3.07 0.01 . 1 . . . . 27 LYS HE3 . 16886 1 8 . 1 1 1 1 LYS HG2 H 1 1.56 0.01 . 1 . . . . 27 LYS HG2 . 16886 1 9 . 1 1 1 1 LYS HG3 H 1 1.56 0.01 . 1 . . . . 27 LYS HG3 . 16886 1 10 . 1 1 1 1 LYS HZ1 H 1 7.67 0.01 . 1 . . . . 27 LYS HZ . 16886 1 11 . 1 1 1 1 LYS HZ2 H 1 7.67 0.01 . 1 . . . . 27 LYS HZ . 16886 1 12 . 1 1 1 1 LYS HZ3 H 1 7.67 0.01 . 1 . . . . 27 LYS HZ . 16886 1 13 . 1 1 1 1 LYS CA C 13 56.62 0.01 . 1 . . . . 27 LYS CA . 16886 1 14 . 1 1 1 1 LYS CB C 13 34.12 0.01 . 1 . . . . 27 LYS CB . 16886 1 15 . 1 1 1 1 LYS CD C 13 29.81 0.01 . 1 . . . . 27 LYS CD . 16886 1 16 . 1 1 1 1 LYS CE C 13 42.79 0.01 . 1 . . . . 27 LYS CE . 16886 1 17 . 1 1 1 1 LYS CG C 13 24.96 0.01 . 1 . . . . 27 LYS CG . 16886 1 18 . 1 1 2 2 LEU H H 1 8.72 0.01 . 1 . . . . 28 LEU H . 16886 1 19 . 1 1 2 2 LEU HA H 1 4.46 0.01 . 1 . . . . 28 LEU HA . 16886 1 20 . 1 1 2 2 LEU HB2 H 1 1.73 0.01 . 1 . . . . 28 LEU HB2 . 16886 1 21 . 1 1 2 2 LEU HB3 H 1 1.73 0.01 . 1 . . . . 28 LEU HB3 . 16886 1 22 . 1 1 2 2 LEU HD11 H 1 0.99 0.01 . 1 . . . . 28 LEU HD1 . 16886 1 23 . 1 1 2 2 LEU HD12 H 1 0.99 0.01 . 1 . . . . 28 LEU HD1 . 16886 1 24 . 1 1 2 2 LEU HD13 H 1 0.99 0.01 . 1 . . . . 28 LEU HD1 . 16886 1 25 . 1 1 2 2 LEU HD21 H 1 0.99 0.01 . 1 . . . . 28 LEU HD2 . 16886 1 26 . 1 1 2 2 LEU HD22 H 1 0.99 0.01 . 1 . . . . 28 LEU HD2 . 16886 1 27 . 1 1 2 2 LEU HD23 H 1 0.99 0.01 . 1 . . . . 28 LEU HD2 . 16886 1 28 . 1 1 2 2 LEU CA C 13 56.66 0.06 . 1 . . . . 28 LEU CA . 16886 1 29 . 1 1 2 2 LEU CB C 13 43.22 0.01 . 1 . . . . 28 LEU CB . 16886 1 30 . 1 1 3 3 PHE H H 1 8.32 0.01 . 1 . . . . 29 PHE H . 16886 1 31 . 1 1 3 3 PHE HA H 1 4.59 0.01 . 1 . . . . 29 PHE HA . 16886 1 32 . 1 1 3 3 PHE HB2 H 1 3.21 0.01 . 2 . . . . 29 PHE HB2 . 16886 1 33 . 1 1 3 3 PHE HB3 H 1 3.25 0.01 . 2 . . . . 29 PHE HB3 . 16886 1 34 . 1 1 3 3 PHE HD1 H 1 7.31 0.01 . 1 . . . . 29 PHE HD1 . 16886 1 35 . 1 1 3 3 PHE HD2 H 1 7.31 0.01 . 1 . . . . 29 PHE HD2 . 16886 1 36 . 1 1 3 3 PHE CB C 13 39.80 0.03 . 1 . . . . 29 PHE CB . 16886 1 37 . 1 1 3 3 PHE CD1 C 13 132.5 0.01 . 1 . . . . 29 PHE CD1 . 16886 1 38 . 1 1 3 3 PHE CD2 C 13 132.5 0.01 . 1 . . . . 29 PHE CD2 . 16886 1 39 . 1 1 4 4 LEU H H 1 7.67 0.01 . 1 . . . . 30 LEU H . 16886 1 40 . 1 1 4 4 LEU HA H 1 4.14 0.01 . 1 . . . . 30 LEU HA . 16886 1 41 . 1 1 4 4 LEU HB2 H 1 1.66 0.01 . 2 . . . . 30 LEU HB2 . 16886 1 42 . 1 1 4 4 LEU HB3 H 1 1.71 0.01 . 2 . . . . 30 LEU HB3 . 16886 1 43 . 1 1 4 4 LEU HD11 H 1 1.03 0.01 . 1 . . . . 30 LEU HD1 . 16886 1 44 . 1 1 4 4 LEU HD12 H 1 1.03 0.01 . 1 . . . . 30 LEU HD1 . 16886 1 45 . 1 1 4 4 LEU HD13 H 1 1.03 0.01 . 1 . . . . 30 LEU HD1 . 16886 1 46 . 1 1 4 4 LEU HD21 H 1 1.03 0.01 . 1 . . . . 30 LEU HD2 . 16886 1 47 . 1 1 4 4 LEU HD22 H 1 1.03 0.01 . 1 . . . . 30 LEU HD2 . 16886 1 48 . 1 1 4 4 LEU HD23 H 1 1.03 0.01 . 1 . . . . 30 LEU HD2 . 16886 1 49 . 1 1 4 4 LEU CA C 13 58.37 0.01 . 1 . . . . 30 LEU CA . 16886 1 50 . 1 1 4 4 LEU CB C 13 43.17 0.01 . 1 . . . . 30 LEU CB . 16886 1 51 . 1 1 4 4 LEU CD1 C 13 24.29 0.01 . 1 . . . . 30 LEU CD1 . 16886 1 52 . 1 1 4 4 LEU CD2 C 13 24.29 0.01 . 1 . . . . 30 LEU CD2 . 16886 1 53 . 1 1 5 5 ALA H H 1 7.61 0.01 . 1 . . . . 31 ALA H . 16886 1 54 . 1 1 5 5 ALA HA H 1 4.06 0.01 . 1 . . . . 31 ALA HA . 16886 1 55 . 1 1 5 5 ALA HB1 H 1 1.45 0.01 . 1 . . . . 31 ALA HB . 16886 1 56 . 1 1 5 5 ALA HB2 H 1 1.45 0.01 . 1 . . . . 31 ALA HB . 16886 1 57 . 1 1 5 5 ALA HB3 H 1 1.45 0.01 . 1 . . . . 31 ALA HB . 16886 1 58 . 1 1 5 5 ALA CA C 13 56.15 0.01 . 1 . . . . 31 ALA CA . 16886 1 59 . 1 1 5 5 ALA CB C 13 18.79 0.01 . 1 . . . . 31 ALA CB . 16886 1 60 . 1 1 6 6 ARG H H 1 7.60 0.01 . 1 . . . . 32 ARG H . 16886 1 61 . 1 1 6 6 ARG HA H 1 4.20 0.01 . 1 . . . . 32 ARG HA . 16886 1 62 . 1 1 6 6 ARG HB2 H 1 1.97 0.01 . 1 . . . . 32 ARG HB2 . 16886 1 63 . 1 1 6 6 ARG HB3 H 1 1.97 0.01 . 1 . . . . 32 ARG HB3 . 16886 1 64 . 1 1 6 6 ARG HD2 H 1 3.22 0.01 . 1 . . . . 32 ARG HD2 . 16886 1 65 . 1 1 6 6 ARG HD3 H 1 3.22 0.01 . 1 . . . . 32 ARG HD3 . 16886 1 66 . 1 1 6 6 ARG HE H 1 7.16 0.01 . 1 . . . . 32 ARG HE . 16886 1 67 . 1 1 6 6 ARG HG2 H 1 1.76 0.01 . 2 . . . . 32 ARG HG2 . 16886 1 68 . 1 1 6 6 ARG HG3 H 1 1.84 0.01 . 2 . . . . 32 ARG HG3 . 16886 1 69 . 1 1 6 6 ARG CA C 13 59.63 0.01 . 1 . . . . 32 ARG CA . 16886 1 70 . 1 1 6 6 ARG CB C 13 30.92 0.01 . 1 . . . . 32 ARG CB . 16886 1 71 . 1 1 6 6 ARG CD C 13 44.18 0.01 . 1 . . . . 32 ARG CD . 16886 1 72 . 1 1 6 6 ARG CG C 13 28.25 0.01 . 1 . . . . 32 ARG CG . 16886 1 73 . 1 1 7 7 LEU H H 1 7.69 0.01 . 1 . . . . 33 LEU H . 16886 1 74 . 1 1 7 7 LEU HA H 1 4.41 0.01 . 1 . . . . 33 LEU HA . 16886 1 75 . 1 1 7 7 LEU HB2 H 1 2.00 0.01 . 1 . . . . 33 LEU HB2 . 16886 1 76 . 1 1 7 7 LEU HB3 H 1 2.00 0.01 . 1 . . . . 33 LEU HB3 . 16886 1 77 . 1 1 7 7 LEU HD11 H 1 0.96 0.01 . 1 . . . . 33 LEU HD1 . 16886 1 78 . 1 1 7 7 LEU HD12 H 1 0.96 0.01 . 1 . . . . 33 LEU HD1 . 16886 1 79 . 1 1 7 7 LEU HD13 H 1 0.96 0.01 . 1 . . . . 33 LEU HD1 . 16886 1 80 . 1 1 7 7 LEU HD21 H 1 0.96 0.01 . 1 . . . . 33 LEU HD2 . 16886 1 81 . 1 1 7 7 LEU HD22 H 1 0.96 0.01 . 1 . . . . 33 LEU HD2 . 16886 1 82 . 1 1 7 7 LEU HD23 H 1 0.96 0.01 . 1 . . . . 33 LEU HD2 . 16886 1 83 . 1 1 7 7 LEU CA C 13 58.85 0.01 . 1 . . . . 33 LEU CA . 16886 1 84 . 1 1 7 7 LEU CB C 13 42.94 0.01 . 1 . . . . 33 LEU CB . 16886 1 85 . 1 1 8 8 ILE H H 1 8.20 0.01 . 1 . . . . 34 ILE H . 16886 1 86 . 1 1 8 8 ILE HA H 1 3.84 0.01 . 1 . . . . 34 ILE HA . 16886 1 87 . 1 1 8 8 ILE HB H 1 2.00 0.01 . 1 . . . . 34 ILE HB . 16886 1 88 . 1 1 8 8 ILE HD11 H 1 0.89 0.01 . 1 . . . . 34 ILE HD1 . 16886 1 89 . 1 1 8 8 ILE HD12 H 1 0.89 0.01 . 1 . . . . 34 ILE HD1 . 16886 1 90 . 1 1 8 8 ILE HD13 H 1 0.89 0.01 . 1 . . . . 34 ILE HD1 . 16886 1 91 . 1 1 8 8 ILE HG12 H 1 1.32 0.01 . 2 . . . . 34 ILE HG12 . 16886 1 92 . 1 1 8 8 ILE HG13 H 1 1.75 0.01 . 2 . . . . 34 ILE HG13 . 16886 1 93 . 1 1 8 8 ILE HG21 H 1 0.98 0.01 . 1 . . . . 34 ILE HG2 . 16886 1 94 . 1 1 8 8 ILE HG22 H 1 0.98 0.01 . 1 . . . . 34 ILE HG2 . 16886 1 95 . 1 1 8 8 ILE HG23 H 1 0.98 0.01 . 1 . . . . 34 ILE HG2 . 16886 1 96 . 1 1 8 8 ILE CA C 13 65.76 0.01 . 1 . . . . 34 ILE CA . 16886 1 97 . 1 1 8 8 ILE CB C 13 38.42 0.01 . 1 . . . . 34 ILE CB . 16886 1 98 . 1 1 8 8 ILE CD1 C 13 13.03 0.01 . 1 . . . . 34 ILE CD1 . 16886 1 99 . 1 1 8 8 ILE CG1 C 13 29.69 0.02 . 1 . . . . 34 ILE CG1 . 16886 1 100 . 1 1 8 8 ILE CG2 C 13 17.77 0.01 . 1 . . . . 34 ILE CG2 . 16886 1 101 . 1 1 9 9 TRP H H 1 8.14 0.01 . 1 . . . . 35 TRP H . 16886 1 102 . 1 1 9 9 TRP HA H 1 4.21 0.01 . 1 . . . . 35 TRP HA . 16886 1 103 . 1 1 9 9 TRP HB2 H 1 3.42 0.01 . 2 . . . . 35 TRP HB2 . 16886 1 104 . 1 1 9 9 TRP HB3 H 1 3.53 0.01 . 2 . . . . 35 TRP HB3 . 16886 1 105 . 1 1 9 9 TRP HD1 H 1 7.05 0.01 . 1 . . . . 35 TRP HD1 . 16886 1 106 . 1 1 9 9 TRP HE1 H 1 9.43 0.01 . 1 . . . . 35 TRP HE1 . 16886 1 107 . 1 1 9 9 TRP HE3 H 1 7.11 0.01 . 1 . . . . 35 TRP HE3 . 16886 1 108 . 1 1 9 9 TRP HH2 H 1 6.83 0.01 . 1 . . . . 35 TRP HH2 . 16886 1 109 . 1 1 9 9 TRP HZ2 H 1 7.28 0.01 . 1 . . . . 35 TRP HZ2 . 16886 1 110 . 1 1 9 9 TRP HZ3 H 1 7.11 0.01 . 1 . . . . 35 TRP HZ3 . 16886 1 111 . 1 1 9 9 TRP CA C 13 62.92 0.01 . 1 . . . . 35 TRP CA . 16886 1 112 . 1 1 9 9 TRP CB C 13 29.80 0.01 . 1 . . . . 35 TRP CB . 16886 1 113 . 1 1 9 9 TRP CD1 C 13 127.35 0.01 . 1 . . . . 35 TRP CD1 . 16886 1 114 . 1 1 9 9 TRP CE3 C 13 121.4 0.01 . 1 . . . . 35 TRP CE3 . 16886 1 115 . 1 1 9 9 TRP CH2 C 13 125.1 0.01 . 1 . . . . 35 TRP CH2 . 16886 1 116 . 1 1 9 9 TRP CZ2 C 13 114.72 0.01 . 1 . . . . 35 TRP CZ2 . 16886 1 117 . 1 1 9 9 TRP CZ3 C 13 122.6 0.01 . 1 . . . . 35 TRP CZ3 . 16886 1 118 . 1 1 10 10 TRP H H 1 8.34 0.01 . 1 . . . . 36 TRP H . 16886 1 119 . 1 1 10 10 TRP HA H 1 4.37 0.01 . 1 . . . . 36 TRP HA . 16886 1 120 . 1 1 10 10 TRP HB2 H 1 3.56 0.01 . 1 . . . . 36 TRP HB2 . 16886 1 121 . 1 1 10 10 TRP HB3 H 1 3.56 0.01 . 1 . . . . 36 TRP HB3 . 16886 1 122 . 1 1 10 10 TRP HD1 H 1 7.33 0.01 . 1 . . . . 36 TRP HD1 . 16886 1 123 . 1 1 10 10 TRP HE1 H 1 9.51 0.01 . 1 . . . . 36 TRP HE1 . 16886 1 124 . 1 1 10 10 TRP HE3 H 1 7.58 0.01 . 1 . . . . 36 TRP HE3 . 16886 1 125 . 1 1 10 10 TRP HH2 H 1 7.11 0.01 . 1 . . . . 36 TRP HH2 . 16886 1 126 . 1 1 10 10 TRP HZ2 H 1 7.38 0.01 . 1 . . . . 36 TRP HZ2 . 16886 1 127 . 1 1 10 10 TRP HZ3 H 1 6.85 0.01 . 1 . . . . 36 TRP HZ3 . 16886 1 128 . 1 1 10 10 TRP CA C 13 61.83 0.01 . 1 . . . . 36 TRP CA . 16886 1 129 . 1 1 10 10 TRP CB C 13 29.95 0.01 . 1 . . . . 36 TRP CB . 16886 1 130 . 1 1 10 10 TRP CD1 C 13 127.50 0.01 . 1 . . . . 36 TRP CD1 . 16886 1 131 . 1 1 10 10 TRP CE3 C 13 122.0 0.01 . 1 . . . . 36 TRP CE3 . 16886 1 132 . 1 1 10 10 TRP CH2 C 13 125.2 0.01 . 1 . . . . 36 TRP CH2 . 16886 1 133 . 1 1 10 10 TRP CZ2 C 13 114.92 0.01 . 1 . . . . 36 TRP CZ2 . 16886 1 134 . 1 1 10 10 TRP CZ3 C 13 122.7 0.01 . 1 . . . . 36 TRP CZ3 . 16886 1 135 . 1 1 11 11 LEU H H 1 8.80 0.01 . 1 . . . . 37 LEU H . 16886 1 136 . 1 1 11 11 LEU HA H 1 4.18 0.01 . 1 . . . . 37 LEU HA . 16886 1 137 . 1 1 11 11 LEU HB2 H 1 1.72 0.01 . 2 . . . . 37 LEU HB2 . 16886 1 138 . 1 1 11 11 LEU HB3 H 1 2.01 0.01 . 2 . . . . 37 LEU HB3 . 16886 1 139 . 1 1 11 11 LEU HD11 H 1 1.00 0.01 . 1 . . . . 37 LEU HD1 . 16886 1 140 . 1 1 11 11 LEU HD12 H 1 1.00 0.01 . 1 . . . . 37 LEU HD1 . 16886 1 141 . 1 1 11 11 LEU HD13 H 1 1.00 0.01 . 1 . . . . 37 LEU HD1 . 16886 1 142 . 1 1 11 11 LEU HD21 H 1 1.00 0.01 . 1 . . . . 37 LEU HD2 . 16886 1 143 . 1 1 11 11 LEU HD22 H 1 1.00 0.01 . 1 . . . . 37 LEU HD2 . 16886 1 144 . 1 1 11 11 LEU HD23 H 1 1.00 0.01 . 1 . . . . 37 LEU HD2 . 16886 1 145 . 1 1 11 11 LEU CB C 13 42.89 0.01 . 1 . . . . 37 LEU CB . 16886 1 146 . 1 1 12 12 GLN H H 1 8.38 0.01 . 1 . . . . 38 GLN H . 16886 1 147 . 1 1 12 12 GLN HA H 1 3.97 0.01 . 1 . . . . 38 GLN HA . 16886 1 148 . 1 1 12 12 GLN HB2 H 1 2.00 0.01 . 2 . . . . 38 GLN HB2 . 16886 1 149 . 1 1 12 12 GLN HB3 H 1 2.22 0.01 . 2 . . . . 38 GLN HB3 . 16886 1 150 . 1 1 12 12 GLN HG2 H 1 2.24 0.01 . 2 . . . . 38 GLN HG2 . 16886 1 151 . 1 1 12 12 GLN HG3 H 1 2.63 0.01 . 2 . . . . 38 GLN HG3 . 16886 1 152 . 1 1 12 12 GLN CA C 13 60.24 0.01 . 1 . . . . 38 GLN CA . 16886 1 153 . 1 1 12 12 GLN CB C 13 29.08 0.02 . 1 . . . . 38 GLN CB . 16886 1 154 . 1 1 12 12 GLN CG C 13 35.08 0.01 . 1 . . . . 38 GLN CG . 16886 1 155 . 1 1 13 13 TYR H H 1 8.20 0.01 . 1 . . . . 39 TYR H . 16886 1 156 . 1 1 13 13 TYR HA H 1 3.85 0.01 . 1 . . . . 39 TYR HA . 16886 1 157 . 1 1 13 13 TYR HB2 H 1 2.35 0.01 . 2 . . . . 39 TYR HB2 . 16886 1 158 . 1 1 13 13 TYR HB3 H 1 2.95 0.01 . 2 . . . . 39 TYR HB3 . 16886 1 159 . 1 1 13 13 TYR HD1 H 1 6.72 0.01 . 1 . . . . 39 TYR HD1 . 16886 1 160 . 1 1 13 13 TYR HD2 H 1 6.72 0.01 . 1 . . . . 39 TYR HD2 . 16886 1 161 . 1 1 13 13 TYR HE1 H 1 6.76 0.01 . 1 . . . . 39 TYR HE1 . 16886 1 162 . 1 1 13 13 TYR HE2 H 1 6.76 0.01 . 1 . . . . 39 TYR HE2 . 16886 1 163 . 1 1 13 13 TYR CA C 13 62.39 0.01 . 1 . . . . 39 TYR CA . 16886 1 164 . 1 1 13 13 TYR CB C 13 38.76 0.01 . 1 . . . . 39 TYR CB . 16886 1 165 . 1 1 13 13 TYR CD1 C 13 134.1 0.01 . 1 . . . . 39 TYR CD1 . 16886 1 166 . 1 1 13 13 TYR CD2 C 13 134.1 0.01 . 1 . . . . 39 TYR CD2 . 16886 1 167 . 1 1 13 13 TYR CE1 C 13 118.4 0.01 . 1 . . . . 39 TYR CE1 . 16886 1 168 . 1 1 13 13 TYR CE2 C 13 118.4 0.01 . 1 . . . . 39 TYR CE2 . 16886 1 169 . 1 1 14 14 PHE H H 1 8.68 0.01 . 1 . . . . 40 PHE H . 16886 1 170 . 1 1 14 14 PHE HA H 1 3.98 0.01 . 1 . . . . 40 PHE HA . 16886 1 171 . 1 1 14 14 PHE HB2 H 1 2.84 0.01 . 2 . . . . 40 PHE HB2 . 16886 1 172 . 1 1 14 14 PHE HB3 H 1 3.09 0.01 . 2 . . . . 40 PHE HB3 . 16886 1 173 . 1 1 14 14 PHE HD1 H 1 7.24 0.01 . 1 . . . . 40 PHE HD1 . 16886 1 174 . 1 1 14 14 PHE HD2 H 1 7.24 0.01 . 1 . . . . 40 PHE HD2 . 16886 1 175 . 1 1 14 14 PHE CA C 13 62.66 0.01 . 1 . . . . 40 PHE CA . 16886 1 176 . 1 1 14 14 PHE CB C 13 39.72 0.01 . 1 . . . . 40 PHE CB . 16886 1 177 . 1 1 14 14 PHE CD1 C 13 132.5 0.01 . 1 . . . . 40 PHE CD1 . 16886 1 178 . 1 1 14 14 PHE CD2 C 13 132.5 0.01 . 1 . . . . 40 PHE CD2 . 16886 1 179 . 1 1 15 15 ILE H H 1 8.83 0.01 . 1 . . . . 41 ILE H . 16886 1 180 . 1 1 15 15 ILE HA H 1 3.67 0.01 . 1 . . . . 41 ILE HA . 16886 1 181 . 1 1 15 15 ILE HB H 1 1.94 0.01 . 1 . . . . 41 ILE HB . 16886 1 182 . 1 1 15 15 ILE HD11 H 1 0.88 0.01 . 1 . . . . 41 ILE HD1 . 16886 1 183 . 1 1 15 15 ILE HD12 H 1 0.88 0.01 . 1 . . . . 41 ILE HD1 . 16886 1 184 . 1 1 15 15 ILE HD13 H 1 0.88 0.01 . 1 . . . . 41 ILE HD1 . 16886 1 185 . 1 1 15 15 ILE HG12 H 1 1.22 0.01 . 2 . . . . 41 ILE HG12 . 16886 1 186 . 1 1 15 15 ILE HG13 H 1 1.91 0.01 . 2 . . . . 41 ILE HG13 . 16886 1 187 . 1 1 15 15 ILE HG21 H 1 0.91 0.01 . 1 . . . . 41 ILE HG2 . 16886 1 188 . 1 1 15 15 ILE HG22 H 1 0.91 0.01 . 1 . . . . 41 ILE HG2 . 16886 1 189 . 1 1 15 15 ILE HG23 H 1 0.91 0.01 . 1 . . . . 41 ILE HG2 . 16886 1 190 . 1 1 15 15 ILE CA C 13 66.19 0.01 . 1 . . . . 41 ILE CA . 16886 1 191 . 1 1 15 15 ILE CB C 13 38.88 0.01 . 1 . . . . 41 ILE CB . 16886 1 192 . 1 1 15 15 ILE CD1 C 13 12.68 0.01 . 1 . . . . 41 ILE CD1 . 16886 1 193 . 1 1 15 15 ILE CG1 C 13 30.08 0.01 . 1 . . . . 41 ILE CG1 . 16886 1 194 . 1 1 15 15 ILE CG2 C 13 17.59 0.01 . 1 . . . . 41 ILE CG2 . 16886 1 195 . 1 1 16 16 THR H H 1 8.00 0.01 . 1 . . . . 42 THR H . 16886 1 196 . 1 1 16 16 THR HA H 1 3.93 0.01 . 1 . . . . 42 THR HA . 16886 1 197 . 1 1 16 16 THR HB H 1 4.19 0.01 . 1 . . . . 42 THR HB . 16886 1 198 . 1 1 16 16 THR HG21 H 1 1.26 0.01 . 1 . . . . 42 THR HG2 . 16886 1 199 . 1 1 16 16 THR HG22 H 1 1.26 0.01 . 1 . . . . 42 THR HG2 . 16886 1 200 . 1 1 16 16 THR HG23 H 1 1.26 0.01 . 1 . . . . 42 THR HG2 . 16886 1 201 . 1 1 16 16 THR CA C 13 67.56 0.01 . 1 . . . . 42 THR CA . 16886 1 202 . 1 1 16 16 THR CB C 13 69.89 0.01 . 1 . . . . 42 THR CB . 16886 1 203 . 1 1 16 16 THR CG2 C 13 21.86 0.01 . 1 . . . . 42 THR CG2 . 16886 1 204 . 1 1 17 17 ARG H H 1 7.79 0.01 . 1 . . . . 43 ARG H . 16886 1 205 . 1 1 17 17 ARG HA H 1 3.94 0.01 . 1 . . . . 43 ARG HA . 16886 1 206 . 1 1 17 17 ARG HB2 H 1 1.66 0.01 . 2 . . . . 43 ARG HB2 . 16886 1 207 . 1 1 17 17 ARG HB3 H 1 1.72 0.01 . 2 . . . . 43 ARG HB3 . 16886 1 208 . 1 1 17 17 ARG HD2 H 1 2.87 0.01 . 1 . . . . 43 ARG HD2 . 16886 1 209 . 1 1 17 17 ARG HD3 H 1 2.87 0.01 . 1 . . . . 43 ARG HD3 . 16886 1 210 . 1 1 17 17 ARG HE H 1 6.96 0.01 . 1 . . . . 43 ARG HE . 16886 1 211 . 1 1 17 17 ARG HG2 H 1 1.41 0.01 . 2 . . . . 43 ARG HG2 . 16886 1 212 . 1 1 17 17 ARG HG3 H 1 1.51 0.01 . 2 . . . . 43 ARG HG3 . 16886 1 213 . 1 1 17 17 ARG CA C 13 59.93 0.01 . 1 . . . . 43 ARG CA . 16886 1 214 . 1 1 17 17 ARG CB C 13 30.43 0.01 . 1 . . . . 43 ARG CB . 16886 1 215 . 1 1 17 17 ARG CD C 13 43.83 0.01 . 1 . . . . 43 ARG CD . 16886 1 216 . 1 1 17 17 ARG CG C 13 28.09 0.01 . 1 . . . . 43 ARG CG . 16886 1 217 . 1 1 18 18 ALA H H 1 8.21 0.01 . 1 . . . . 44 ALA H . 16886 1 218 . 1 1 18 18 ALA HA H 1 4.08 0.01 . 1 . . . . 44 ALA HA . 16886 1 219 . 1 1 18 18 ALA HB1 H 1 1.39 0.01 . 1 . . . . 44 ALA HB . 16886 1 220 . 1 1 18 18 ALA HB2 H 1 1.39 0.01 . 1 . . . . 44 ALA HB . 16886 1 221 . 1 1 18 18 ALA HB3 H 1 1.39 0.01 . 1 . . . . 44 ALA HB . 16886 1 222 . 1 1 18 18 ALA CA C 13 56.16 0.01 . 1 . . . . 44 ALA CA . 16886 1 223 . 1 1 18 18 ALA CB C 13 18.44 0.01 . 1 . . . . 44 ALA CB . 16886 1 224 . 1 1 19 19 GLU H H 1 8.47 0.01 . 1 . . . . 45 GLU H . 16886 1 225 . 1 1 19 19 GLU HA H 1 4.06 0.01 . 1 . . . . 45 GLU HA . 16886 1 226 . 1 1 19 19 GLU HB2 H 1 2.13 0.01 . 2 . . . . 45 GLU HB2 . 16886 1 227 . 1 1 19 19 GLU HB3 H 1 2.23 0.01 . 2 . . . . 45 GLU HB3 . 16886 1 228 . 1 1 19 19 GLU HG2 H 1 2.46 0.01 . 2 . . . . 45 GLU HG2 . 16886 1 229 . 1 1 19 19 GLU HG3 H 1 2.69 0.01 . 2 . . . . 45 GLU HG3 . 16886 1 230 . 1 1 19 19 GLU CA C 13 59.35 0.01 . 1 . . . . 45 GLU CA . 16886 1 231 . 1 1 19 19 GLU CB C 13 28.87 0.05 . 1 . . . . 45 GLU CB . 16886 1 232 . 1 1 19 19 GLU CG C 13 33.87 0.04 . 1 . . . . 45 GLU CG . 16886 1 233 . 1 1 20 20 ALA H H 1 7.91 0.01 . 1 . . . . 46 ALA H . 16886 1 234 . 1 1 20 20 ALA HA H 1 4.19 0.01 . 1 . . . . 46 ALA HA . 16886 1 235 . 1 1 20 20 ALA HB1 H 1 1.45 0.01 . 1 . . . . 46 ALA HB . 16886 1 236 . 1 1 20 20 ALA HB2 H 1 1.45 0.01 . 1 . . . . 46 ALA HB . 16886 1 237 . 1 1 20 20 ALA HB3 H 1 1.45 0.01 . 1 . . . . 46 ALA HB . 16886 1 238 . 1 1 20 20 ALA CA C 13 54.90 0.01 . 1 . . . . 46 ALA CA . 16886 1 239 . 1 1 20 20 ALA CB C 13 18.78 0.01 . 1 . . . . 46 ALA CB . 16886 1 240 . 1 1 21 21 HIS H H 1 7.88 0.01 . 1 . . . . 47 HIS H . 16886 1 241 . 1 1 21 21 HIS HA H 1 4.51 0.01 . 1 . . . . 47 HIS HA . 16886 1 242 . 1 1 21 21 HIS HB2 H 1 3.31 0.01 . 2 . . . . 47 HIS HB2 . 16886 1 243 . 1 1 21 21 HIS HB3 H 1 3.38 0.01 . 2 . . . . 47 HIS HB3 . 16886 1 244 . 1 1 21 21 HIS HD2 H 1 7.33 0.01 . 1 . . . . 47 HIS HD2 . 16886 1 245 . 1 1 21 21 HIS HE1 H 1 8.52 0.01 . 1 . . . . 47 HIS HE1 . 16886 1 246 . 1 1 21 21 HIS CA C 13 57.83 0.01 . 1 . . . . 47 HIS CA . 16886 1 247 . 1 1 21 21 HIS CB C 13 29.00 0.02 . 1 . . . . 47 HIS CB . 16886 1 248 . 1 1 21 21 HIS CD2 C 13 121.0 0.01 . 1 . . . . 47 HIS CD2 . 16886 1 249 . 1 1 21 21 HIS CE1 C 13 136.68 0.01 . 1 . . . . 47 HIS CE1 . 16886 1 250 . 1 1 22 22 LEU H H 1 7.98 0.01 . 1 . . . . 48 LEU H . 16886 1 251 . 1 1 22 22 LEU HA H 1 4.36 0.01 . 1 . . . . 48 LEU HA . 16886 1 252 . 1 1 22 22 LEU HB2 H 1 1.66 0.01 . 2 . . . . 48 LEU HB2 . 16886 1 253 . 1 1 22 22 LEU HB3 H 1 1.80 0.01 . 2 . . . . 48 LEU HB3 . 16886 1 254 . 1 1 22 22 LEU HD11 H 1 0.93 0.01 . 1 . . . . 48 LEU HD1 . 16886 1 255 . 1 1 22 22 LEU HD12 H 1 0.93 0.01 . 1 . . . . 48 LEU HD1 . 16886 1 256 . 1 1 22 22 LEU HD13 H 1 0.93 0.01 . 1 . . . . 48 LEU HD1 . 16886 1 257 . 1 1 22 22 LEU HD21 H 1 0.93 0.01 . 1 . . . . 48 LEU HD2 . 16886 1 258 . 1 1 22 22 LEU HD22 H 1 0.93 0.01 . 1 . . . . 48 LEU HD2 . 16886 1 259 . 1 1 22 22 LEU HD23 H 1 0.93 0.01 . 1 . . . . 48 LEU HD2 . 16886 1 260 . 1 1 22 22 LEU CA C 13 56.92 0.01 . 1 . . . . 48 LEU CA . 16886 1 261 . 1 1 22 22 LEU CB C 13 43.29 0.01 . 1 . . . . 48 LEU CB . 16886 1 262 . 1 1 23 23 GLN H H 1 7.96 0.01 . 1 . . . . 49 GLN H . 16886 1 263 . 1 1 23 23 GLN HA H 1 4.28 0.01 . 1 . . . . 49 GLN HA . 16886 1 264 . 1 1 23 23 GLN HB2 H 1 2.08 0.01 . 1 . . . . 49 GLN HB2 . 16886 1 265 . 1 1 23 23 GLN HB3 H 1 2.08 0.01 . 1 . . . . 49 GLN HB3 . 16886 1 266 . 1 1 23 23 GLN HE21 H 1 7.30 0.01 . 2 . . . . 49 GLN HE21 . 16886 1 267 . 1 1 23 23 GLN HE22 H 1 6.57 0.01 . 2 . . . . 49 GLN HE22 . 16886 1 268 . 1 1 23 23 GLN HG2 H 1 2.39 0.01 . 1 . . . . 49 GLN HG2 . 16886 1 269 . 1 1 23 23 GLN HG3 H 1 2.39 0.01 . 1 . . . . 49 GLN HG3 . 16886 1 270 . 1 1 23 23 GLN CA C 13 57.24 0.01 . 1 . . . . 49 GLN CA . 16886 1 271 . 1 1 23 23 GLN CB C 13 29.93 0.01 . 1 . . . . 49 GLN CB . 16886 1 272 . 1 1 23 23 GLN CG C 13 34.70 0.01 . 1 . . . . 49 GLN CG . 16886 1 273 . 1 1 24 24 VAL H H 1 7.63 0.01 . 1 . . . . 50 VAL H . 16886 1 274 . 1 1 24 24 VAL HA H 1 4.15 0.01 . 1 . . . . 50 VAL HA . 16886 1 275 . 1 1 24 24 VAL HB H 1 2.10 0.01 . 1 . . . . 50 VAL HB . 16886 1 276 . 1 1 24 24 VAL HG11 H 1 0.91 0.01 . 2 . . . . 50 VAL HG1 . 16886 1 277 . 1 1 24 24 VAL HG12 H 1 0.91 0.01 . 2 . . . . 50 VAL HG1 . 16886 1 278 . 1 1 24 24 VAL HG13 H 1 0.91 0.01 . 2 . . . . 50 VAL HG1 . 16886 1 279 . 1 1 24 24 VAL HG21 H 1 0.94 0.01 . 2 . . . . 50 VAL HG2 . 16886 1 280 . 1 1 24 24 VAL HG22 H 1 0.94 0.01 . 2 . . . . 50 VAL HG2 . 16886 1 281 . 1 1 24 24 VAL HG23 H 1 0.94 0.01 . 2 . . . . 50 VAL HG2 . 16886 1 282 . 1 1 24 24 VAL CA C 13 63.35 0.01 . 1 . . . . 50 VAL CA . 16886 1 283 . 1 1 24 24 VAL CB C 13 33.81 0.01 . 1 . . . . 50 VAL CB . 16886 1 284 . 1 1 24 24 VAL CG1 C 13 21.55 0.01 . 2 . . . . 50 VAL CG1 . 16886 1 285 . 1 1 24 24 VAL CG2 C 13 20.86 0.01 . 2 . . . . 50 VAL CG2 . 16886 1 286 . 1 1 25 25 TRP H H 1 7.88 0.01 . 1 . . . . 51 TRP H . 16886 1 287 . 1 1 25 25 TRP HA H 1 4.72 0.01 . 1 . . . . 51 TRP HA . 16886 1 288 . 1 1 25 25 TRP HB2 H 1 3.21 0.01 . 2 . . . . 51 TRP HB2 . 16886 1 289 . 1 1 25 25 TRP HB3 H 1 3.30 0.01 . 2 . . . . 51 TRP HB3 . 16886 1 290 . 1 1 25 25 TRP HD1 H 1 7.24 0.01 . 1 . . . . 51 TRP HD1 . 16886 1 291 . 1 1 25 25 TRP HE1 H 1 9.76 0.01 . 1 . . . . 51 TRP HE1 . 16886 1 292 . 1 1 25 25 TRP HE3 H 1 7.61 0.01 . 1 . . . . 51 TRP HE3 . 16886 1 293 . 1 1 25 25 TRP HH2 H 1 7.21 0.01 . 1 . . . . 51 TRP HH2 . 16886 1 294 . 1 1 25 25 TRP HZ2 H 1 7.45 0.01 . 1 . . . . 51 TRP HZ2 . 16886 1 295 . 1 1 25 25 TRP HZ3 H 1 7.11 0.01 . 1 . . . . 51 TRP HZ3 . 16886 1 296 . 1 1 25 25 TRP CB C 13 30.74 0.01 . 1 . . . . 51 TRP CB . 16886 1 297 . 1 1 25 25 TRP CD1 C 13 127.63 0.01 . 1 . . . . 51 TRP CD1 . 16886 1 298 . 1 1 25 25 TRP CE3 C 13 121.7 0.01 . 1 . . . . 51 TRP CE3 . 16886 1 299 . 1 1 25 25 TRP CH2 C 13 125.2 0.01 . 1 . . . . 51 TRP CH2 . 16886 1 300 . 1 1 25 25 TRP CZ2 C 13 114.90 0.01 . 1 . . . . 51 TRP CZ2 . 16886 1 301 . 1 1 25 25 TRP CZ3 C 13 122.6 0.01 . 1 . . . . 51 TRP CZ3 . 16886 1 302 . 1 1 26 26 ILE H H 1 7.38 0.01 . 1 . . . . 52 ILE H . 16886 1 303 . 1 1 26 26 ILE HA H 1 4.41 0.01 . 1 . . . . 52 ILE HA . 16886 1 304 . 1 1 26 26 ILE HB H 1 1.75 0.01 . 1 . . . . 52 ILE HB . 16886 1 305 . 1 1 26 26 ILE HD11 H 1 0.83 0.01 . 1 . . . . 52 ILE HD1 . 16886 1 306 . 1 1 26 26 ILE HD12 H 1 0.83 0.01 . 1 . . . . 52 ILE HD1 . 16886 1 307 . 1 1 26 26 ILE HD13 H 1 0.83 0.01 . 1 . . . . 52 ILE HD1 . 16886 1 308 . 1 1 26 26 ILE HG12 H 1 1.08 0.01 . 2 . . . . 52 ILE HG12 . 16886 1 309 . 1 1 26 26 ILE HG13 H 1 1.45 0.01 . 2 . . . . 52 ILE HG13 . 16886 1 310 . 1 1 26 26 ILE HG21 H 1 0.90 0.01 . 1 . . . . 52 ILE HG2 . 16886 1 311 . 1 1 26 26 ILE HG22 H 1 0.90 0.01 . 1 . . . . 52 ILE HG2 . 16886 1 312 . 1 1 26 26 ILE HG23 H 1 0.90 0.01 . 1 . . . . 52 ILE HG2 . 16886 1 313 . 1 1 26 26 ILE CA C 13 59.06 0.01 . 1 . . . . 52 ILE CA . 16886 1 314 . 1 1 26 26 ILE CB C 13 40.06 0.01 . 1 . . . . 52 ILE CB . 16886 1 315 . 1 1 26 26 ILE CD1 C 13 12.90 0.01 . 1 . . . . 52 ILE CD1 . 16886 1 316 . 1 1 26 26 ILE CG1 C 13 27.54 0.01 . 1 . . . . 52 ILE CG1 . 16886 1 317 . 1 1 26 26 ILE CG2 C 13 17.59 0.01 . 1 . . . . 52 ILE CG2 . 16886 1 318 . 1 1 27 27 PRO HA H 1 4.26 0.01 . 1 . . . . 53 PRO HA . 16886 1 319 . 1 1 27 27 PRO HB2 H 1 1.87 0.01 . 2 . . . . 53 PRO HB2 . 16886 1 320 . 1 1 27 27 PRO HB3 H 1 2.26 0.01 . 2 . . . . 53 PRO HB3 . 16886 1 321 . 1 1 27 27 PRO HD2 H 1 3.54 0.01 . 2 . . . . 53 PRO HD2 . 16886 1 322 . 1 1 27 27 PRO HD3 H 1 3.72 0.01 . 2 . . . . 53 PRO HD3 . 16886 1 323 . 1 1 27 27 PRO HG2 H 1 1.89 0.01 . 2 . . . . 53 PRO HG2 . 16886 1 324 . 1 1 27 27 PRO HG3 H 1 2.04 0.01 . 2 . . . . 53 PRO HG3 . 16886 1 325 . 1 1 27 27 PRO CA C 13 63.01 0.01 . 1 . . . . 53 PRO CA . 16886 1 326 . 1 1 27 27 PRO CB C 13 31.31 0.03 . 1 . . . . 53 PRO CB . 16886 1 327 . 1 1 27 27 PRO CD C 13 51.22 0.01 . 1 . . . . 53 PRO CD . 16886 1 328 . 1 1 27 27 PRO CG C 13 27.75 0.01 . 1 . . . . 53 PRO CG . 16886 1 329 . 1 1 28 28 PRO HA H 1 4.49 0.01 . 1 . . . . 54 PRO HA . 16886 1 330 . 1 1 28 28 PRO HB2 H 1 2.06 0.01 . 2 . . . . 54 PRO HB2 . 16886 1 331 . 1 1 28 28 PRO HB3 H 1 2.24 0.01 . 2 . . . . 54 PRO HB3 . 16886 1 332 . 1 1 28 28 PRO HD2 H 1 3.58 0.01 . 2 . . . . 54 PRO HD2 . 16886 1 333 . 1 1 28 28 PRO HD3 H 1 3.74 0.01 . 2 . . . . 54 PRO HD3 . 16886 1 334 . 1 1 28 28 PRO HG2 H 1 2.16 0.09 . 1 . . . . 54 PRO HG2 . 16886 1 335 . 1 1 28 28 PRO HG3 H 1 2.16 0.09 . 1 . . . . 54 PRO HG3 . 16886 1 336 . 1 1 28 28 PRO CA C 13 64.17 0.01 . 1 . . . . 54 PRO CA . 16886 1 337 . 1 1 28 28 PRO CB C 13 31.77 0.01 . 1 . . . . 54 PRO CB . 16886 1 338 . 1 1 28 28 PRO CD C 13 51.01 0.01 . 1 . . . . 54 PRO CD . 16886 1 339 . 1 1 28 28 PRO CG C 13 28.09 0.01 . 1 . . . . 54 PRO CG . 16886 1 340 . 1 1 29 29 LEU H H 1 7.71 0.01 . 1 . . . . 55 LEU H . 16886 1 341 . 1 1 29 29 LEU HA H 1 4.28 0.01 . 1 . . . . 55 LEU HA . 16886 1 342 . 1 1 29 29 LEU HB2 H 1 1.64 0.01 . 1 . . . . 55 LEU HB2 . 16886 1 343 . 1 1 29 29 LEU HB3 H 1 1.64 0.01 . 1 . . . . 55 LEU HB3 . 16886 1 344 . 1 1 29 29 LEU HD11 H 1 0.90 0.01 . 2 . . . . 55 LEU HD1 . 16886 1 345 . 1 1 29 29 LEU HD12 H 1 0.90 0.01 . 2 . . . . 55 LEU HD1 . 16886 1 346 . 1 1 29 29 LEU HD13 H 1 0.90 0.01 . 2 . . . . 55 LEU HD1 . 16886 1 347 . 1 1 29 29 LEU HD21 H 1 0.92 0.01 . 2 . . . . 55 LEU HD2 . 16886 1 348 . 1 1 29 29 LEU HD22 H 1 0.92 0.01 . 2 . . . . 55 LEU HD2 . 16886 1 349 . 1 1 29 29 LEU HD23 H 1 0.92 0.01 . 2 . . . . 55 LEU HD2 . 16886 1 350 . 1 1 29 29 LEU CA C 13 56.78 0.10 . 1 . . . . 55 LEU CA . 16886 1 351 . 1 1 29 29 LEU CB C 13 43.43 0.01 . 1 . . . . 55 LEU CB . 16886 1 352 . 1 1 29 29 LEU CD1 C 13 23.76 0.01 . 2 . . . . 55 LEU CD1 . 16886 1 353 . 1 1 29 29 LEU CD2 C 13 23.54 0.01 . 2 . . . . 55 LEU CD2 . 16886 1 354 . 1 1 30 30 ASN H H 1 8.22 0.01 . 1 . . . . 56 ASN H . 16886 1 355 . 1 1 30 30 ASN HA H 1 4.73 0.01 . 1 . . . . 56 ASN HA . 16886 1 356 . 1 1 30 30 ASN HB2 H 1 2.77 0.01 . 2 . . . . 56 ASN HB2 . 16886 1 357 . 1 1 30 30 ASN HB3 H 1 2.88 0.01 . 2 . . . . 56 ASN HB3 . 16886 1 358 . 1 1 30 30 ASN HD21 H 1 6.61 0.01 . 2 . . . . 56 ASN HD21 . 16886 1 359 . 1 1 30 30 ASN HD22 H 1 7.39 0.01 . 2 . . . . 56 ASN HD22 . 16886 1 360 . 1 1 30 30 ASN CB C 13 39.33 0.01 . 1 . . . . 56 ASN CB . 16886 1 361 . 1 1 31 31 VAL H H 1 7.70 0.01 . 1 . . . . 57 VAL H . 16886 1 362 . 1 1 31 31 VAL HA H 1 4.16 0.01 . 1 . . . . 57 VAL HA . 16886 1 363 . 1 1 31 31 VAL HB H 1 2.21 0.01 . 1 . . . . 57 VAL HB . 16886 1 364 . 1 1 31 31 VAL HG11 H 1 0.98 0.01 . 2 . . . . 57 VAL HG1 . 16886 1 365 . 1 1 31 31 VAL HG12 H 1 0.98 0.01 . 2 . . . . 57 VAL HG1 . 16886 1 366 . 1 1 31 31 VAL HG13 H 1 0.98 0.01 . 2 . . . . 57 VAL HG1 . 16886 1 367 . 1 1 31 31 VAL HG21 H 1 0.99 0.01 . 2 . . . . 57 VAL HG2 . 16886 1 368 . 1 1 31 31 VAL HG22 H 1 0.99 0.01 . 2 . . . . 57 VAL HG2 . 16886 1 369 . 1 1 31 31 VAL HG23 H 1 0.99 0.01 . 2 . . . . 57 VAL HG2 . 16886 1 370 . 1 1 31 31 VAL CA C 13 63.57 0.04 . 1 . . . . 57 VAL CA . 16886 1 371 . 1 1 31 31 VAL CB C 13 33.44 0.01 . 1 . . . . 57 VAL CB . 16886 1 372 . 1 1 31 31 VAL CG1 C 13 21.50 0.01 . 2 . . . . 57 VAL CG1 . 16886 1 373 . 1 1 31 31 VAL CG2 C 13 21.02 0.01 . 2 . . . . 57 VAL CG2 . 16886 1 374 . 1 1 32 32 ARG H H 1 7.99 0.01 . 1 . . . . 58 ARG H . 16886 1 375 . 1 1 32 32 ARG HA H 1 4.46 0.01 . 1 . . . . 58 ARG HA . 16886 1 376 . 1 1 32 32 ARG HB2 H 1 1.83 0.01 . 2 . . . . 58 ARG HB2 . 16886 1 377 . 1 1 32 32 ARG HB3 H 1 1.96 0.01 . 2 . . . . 58 ARG HB3 . 16886 1 378 . 1 1 32 32 ARG HD2 H 1 3.23 0.01 . 1 . . . . 58 ARG HD2 . 16886 1 379 . 1 1 32 32 ARG HD3 H 1 3.23 0.01 . 1 . . . . 58 ARG HD3 . 16886 1 380 . 1 1 32 32 ARG HE H 1 7.14 0.01 . 1 . . . . 58 ARG HE . 16886 1 381 . 1 1 32 32 ARG HG2 H 1 1.72 0.01 . 1 . . . . 58 ARG HG2 . 16886 1 382 . 1 1 32 32 ARG HG3 H 1 1.72 0.01 . 1 . . . . 58 ARG HG3 . 16886 1 383 . 1 1 32 32 ARG CA C 13 56.73 0.01 . 1 . . . . 58 ARG CA . 16886 1 384 . 1 1 32 32 ARG CB C 13 31.81 0.01 . 1 . . . . 58 ARG CB . 16886 1 385 . 1 1 32 32 ARG CD C 13 44.18 0.01 . 1 . . . . 58 ARG CD . 16886 1 386 . 1 1 32 32 ARG CG C 13 27.92 0.01 . 1 . . . . 58 ARG CG . 16886 1 387 . 1 1 33 33 GLY H H 1 8.00 0.01 . 1 . . . . 59 GLY H . 16886 1 388 . 1 1 33 33 GLY HA2 H 1 4.02 0.01 . 1 . . . . 59 GLY HA2 . 16886 1 389 . 1 1 33 33 GLY HA3 H 1 4.02 0.01 . 1 . . . . 59 GLY HA3 . 16886 1 390 . 1 1 33 33 GLY CA C 13 44.66 0.01 . 1 . . . . 59 GLY CA . 16886 1 stop_ save_