data_19181 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19181 _Entry.Title ; 1H, and 15N Chemical Shift Assignments for mycoloylated PorH in DMSO solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-19 _Entry.Accession_date 2013-04-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Olivier Saurel . P. . 19181 2 Pascal Demange . . . 19181 3 Parth Rath . . . 19181 4 Maryelle Tropis . . . 19181 5 Mamadou Daffe . . . 19181 6 Alain MILON . . . 19181 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19181 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 66 19181 '1H chemical shifts' 351 19181 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 2 . . 2013-12-09 2013-04-19 update BMRB 'update entry citation' 19181 1 . . 2013-09-25 2013-04-19 original author 'original release' 19181 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19181 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24100136 _Citation.Full_citation . _Citation.Title 'NMR localization of the O-mycoloylation on PorH, a channel forming peptide from Corynebacterium glutamicum.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 587 _Citation.Journal_issue 22 _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 3687 _Citation.Page_last 3691 _Citation.Year 2013 _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 Parthasarathi Rath . . . 19181 1 2 Olivier Saurel . . . 19181 1 3 Maryelle Tropis . . . 19181 1 4 Mamadou Daffe . . . 19181 1 5 Pascal Demange . . . 19181 1 6 Alain Milon . . . 19181 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ion channel' 19181 1 'Mycolic acid' 19181 1 'post translational modification' 19181 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19181 _Assembly.ID 1 _Assembly.Name PorH _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic 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 PorH 1 $PorH A . yes unfolded no no . . . 19181 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PorH _Entity.Sf_category entity _Entity.Sf_framecode PorH _Entity.Entry_ID 19181 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PorH _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDLSLLKETLGNYETFGGNI GTALQSIPTLLDSILNFFDN FGDLADTTGENLDNFSSIEG RASRGSHHHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'one residue is post-translationally modified by a mycolic acid' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 EMBL CAF20738 . "hypothetical protein predicted by Glimmer/Critica [Corynebacterium glutamicum ATCC 13032]" . . . . . 77.03 57 100.00 100.00 2.32e-30 . . . . 19181 1 2 no EMBL CAI39424 . "cation-specific porin [Corynebacterium glutamicum]" . . . . . 77.03 57 100.00 100.00 2.32e-30 . . . . 19181 1 3 no GB AGT06429 . "porin, cation-specific [Corynebacterium glutamicum MB001]" . . . . . 77.03 57 100.00 100.00 2.32e-30 . . . . 19181 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 1 MET . 19181 1 2 2 ASP . 19181 1 3 3 LEU . 19181 1 4 4 SER . 19181 1 5 5 LEU . 19181 1 6 6 LEU . 19181 1 7 7 LYS . 19181 1 8 8 GLU . 19181 1 9 9 THR . 19181 1 10 10 LEU . 19181 1 11 11 GLY . 19181 1 12 12 ASN . 19181 1 13 13 TYR . 19181 1 14 14 GLU . 19181 1 15 15 THR . 19181 1 16 16 PHE . 19181 1 17 17 GLY . 19181 1 18 18 GLY . 19181 1 19 19 ASN . 19181 1 20 20 ILE . 19181 1 21 21 GLY . 19181 1 22 22 THR . 19181 1 23 23 ALA . 19181 1 24 24 LEU . 19181 1 25 25 GLN . 19181 1 26 26 SER . 19181 1 27 27 ILE . 19181 1 28 28 PRO . 19181 1 29 29 THR . 19181 1 30 30 LEU . 19181 1 31 31 LEU . 19181 1 32 32 ASP . 19181 1 33 33 SER . 19181 1 34 34 ILE . 19181 1 35 35 LEU . 19181 1 36 36 ASN . 19181 1 37 37 PHE . 19181 1 38 38 PHE . 19181 1 39 39 ASP . 19181 1 40 40 ASN . 19181 1 41 41 PHE . 19181 1 42 42 GLY . 19181 1 43 43 ASP . 19181 1 44 44 LEU . 19181 1 45 45 ALA . 19181 1 46 46 ASP . 19181 1 47 47 THR . 19181 1 48 48 THR . 19181 1 49 49 GLY . 19181 1 50 50 GLU . 19181 1 51 51 ASN . 19181 1 52 52 LEU . 19181 1 53 53 ASP . 19181 1 54 54 ASN . 19181 1 55 55 PHE . 19181 1 56 56 SER . 19181 1 57 57 SER . 19181 1 58 58 ILE . 19181 1 59 59 GLU . 19181 1 60 60 GLY . 19181 1 61 61 ARG . 19181 1 62 62 ALA . 19181 1 63 63 SER . 19181 1 64 64 ARG . 19181 1 65 65 GLY . 19181 1 66 66 SER . 19181 1 67 67 HIS . 19181 1 68 68 HIS . 19181 1 69 69 HIS . 19181 1 70 70 HIS . 19181 1 71 71 HIS . 19181 1 72 72 HIS . 19181 1 73 73 HIS . 19181 1 74 74 HIS . 19181 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19181 1 . ASP 2 2 19181 1 . LEU 3 3 19181 1 . SER 4 4 19181 1 . LEU 5 5 19181 1 . LEU 6 6 19181 1 . LYS 7 7 19181 1 . GLU 8 8 19181 1 . THR 9 9 19181 1 . LEU 10 10 19181 1 . GLY 11 11 19181 1 . ASN 12 12 19181 1 . TYR 13 13 19181 1 . GLU 14 14 19181 1 . THR 15 15 19181 1 . PHE 16 16 19181 1 . GLY 17 17 19181 1 . GLY 18 18 19181 1 . ASN 19 19 19181 1 . ILE 20 20 19181 1 . GLY 21 21 19181 1 . THR 22 22 19181 1 . ALA 23 23 19181 1 . LEU 24 24 19181 1 . GLN 25 25 19181 1 . SER 26 26 19181 1 . ILE 27 27 19181 1 . PRO 28 28 19181 1 . THR 29 29 19181 1 . LEU 30 30 19181 1 . LEU 31 31 19181 1 . ASP 32 32 19181 1 . SER 33 33 19181 1 . ILE 34 34 19181 1 . LEU 35 35 19181 1 . ASN 36 36 19181 1 . PHE 37 37 19181 1 . PHE 38 38 19181 1 . ASP 39 39 19181 1 . ASN 40 40 19181 1 . PHE 41 41 19181 1 . GLY 42 42 19181 1 . ASP 43 43 19181 1 . LEU 44 44 19181 1 . ALA 45 45 19181 1 . ASP 46 46 19181 1 . THR 47 47 19181 1 . THR 48 48 19181 1 . GLY 49 49 19181 1 . GLU 50 50 19181 1 . ASN 51 51 19181 1 . LEU 52 52 19181 1 . ASP 53 53 19181 1 . ASN 54 54 19181 1 . PHE 55 55 19181 1 . SER 56 56 19181 1 . SER 57 57 19181 1 . ILE 58 58 19181 1 . GLU 59 59 19181 1 . GLY 60 60 19181 1 . ARG 61 61 19181 1 . ALA 62 62 19181 1 . SER 63 63 19181 1 . ARG 64 64 19181 1 . GLY 65 65 19181 1 . SER 66 66 19181 1 . HIS 67 67 19181 1 . HIS 68 68 19181 1 . HIS 69 69 19181 1 . HIS 70 70 19181 1 . HIS 71 71 19181 1 . HIS 72 72 19181 1 . HIS 73 73 19181 1 . HIS 74 74 19181 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 19181 _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 $PorH . 1718 organism . 'corynebacterium glutamicum' 'High GC Gram+' . . Bacteria . corynebacterium glutamicum . . . . . . . . . . . . . . . . . . . . . 19181 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 19181 _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 $PorH . 'recombinant technology' 'C. glutamicum PorA PorH' . . . . . . . . . . . . . . . . . . . . . pXMJ19-PorHCHis . . . . . . 19181 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19181 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 PorH '[U-99% 15N]' . . 1 $PorH . . 1 . . mM . . . . 19181 1 2 'mycolic acid' 'natural abundance' . . . . . . 1 . . mM . . . . 19181 1 3 DMSO 'natural abundance' . . . . . . 100 . . % . . . . 19181 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 19181 _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 temperature 313 . K 19181 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19181 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19181 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19181 1 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 19181 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19181 _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 Bruker Avance . 600 cryoprobe . . 19181 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 19181 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19181 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19181 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19181 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19181 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 19181 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Internal reference of Chemical shift: DMSO methyl at 2.54 ppm' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 19181 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 19181 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 19181 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19181 1 2 '3D 1H-15N NOESY' . . . 19181 1 3 '3D 1H-15N TOCSY' . . . 19181 1 4 '2D 1H-13C HSQC' . . . 19181 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP H H 1 8.205 0.02 . 1 . . . . 2 ASP H . 19181 1 2 . 1 1 2 2 ASP HA H 1 4.543 0.02 . 1 . . . . 2 ASP HA . 19181 1 3 . 1 1 2 2 ASP HB2 H 1 2.655 0.02 . 2 . . . . 2 ASP HB2 . 19181 1 4 . 1 1 2 2 ASP HB3 H 1 2.338 0.02 . 2 . . . . 2 ASP HB3 . 19181 1 5 . 1 1 2 2 ASP N N 15 119.791 0.3 . 1 . . . . 2 ASP N . 19181 1 6 . 1 1 3 3 LEU H H 1 8.488 0.02 . 1 . . . . 3 LEU H . 19181 1 7 . 1 1 3 3 LEU HA H 1 4.149 0.02 . 1 . . . . 3 LEU HA . 19181 1 8 . 1 1 3 3 LEU HB2 H 1 1.589 0.02 . 1 . . . . 3 LEU HB2 . 19181 1 9 . 1 1 3 3 LEU HB3 H 1 1.589 0.02 . 1 . . . . 3 LEU HB3 . 19181 1 10 . 1 1 3 3 LEU HG H 1 1.72 0.02 . 1 . . . . 3 LEU HG . 19181 1 11 . 1 1 3 3 LEU HD11 H 1 0.87 0.02 . 1 . . . . 3 LEU HD1 . 19181 1 12 . 1 1 3 3 LEU HD12 H 1 0.87 0.02 . 1 . . . . 3 LEU HD1 . 19181 1 13 . 1 1 3 3 LEU HD13 H 1 0.87 0.02 . 1 . . . . 3 LEU HD1 . 19181 1 14 . 1 1 3 3 LEU HD21 H 1 0.87 0.02 . 1 . . . . 3 LEU HD2 . 19181 1 15 . 1 1 3 3 LEU HD22 H 1 0.87 0.02 . 1 . . . . 3 LEU HD2 . 19181 1 16 . 1 1 3 3 LEU HD23 H 1 0.87 0.02 . 1 . . . . 3 LEU HD2 . 19181 1 17 . 1 1 3 3 LEU N N 15 122.628 0.3 . 1 . . . . 3 LEU N . 19181 1 18 . 1 1 4 4 SER H H 1 8.78 0.02 . 1 . . . . 4 SER H . 19181 1 19 . 1 1 4 4 SER HA H 1 4.087 0.02 . 1 . . . . 4 SER HA . 19181 1 20 . 1 1 4 4 SER HB2 H 1 3.771 0.02 . 2 . . . . 4 SER HB2 . 19181 1 21 . 1 1 4 4 SER HB3 H 1 3.66 0.02 . 2 . . . . 4 SER HB3 . 19181 1 22 . 1 1 4 4 SER N N 15 114.595 0.3 . 1 . . . . 4 SER N . 19181 1 23 . 1 1 5 5 LEU H H 1 7.868 0.02 . 1 . . . . 5 LEU H . 19181 1 24 . 1 1 5 5 LEU HA H 1 4.147 0.02 . 1 . . . . 5 LEU HA . 19181 1 25 . 1 1 5 5 LEU HB2 H 1 1.578 0.02 . 1 . . . . 5 LEU HB2 . 19181 1 26 . 1 1 5 5 LEU HB3 H 1 1.578 0.02 . 1 . . . . 5 LEU HB3 . 19181 1 27 . 1 1 5 5 LEU HG H 1 1.689 0.02 . 1 . . . . 5 LEU HG . 19181 1 28 . 1 1 5 5 LEU HD11 H 1 0.89 0.02 . 1 . . . . 5 LEU HD1 . 19181 1 29 . 1 1 5 5 LEU HD12 H 1 0.89 0.02 . 1 . . . . 5 LEU HD1 . 19181 1 30 . 1 1 5 5 LEU HD13 H 1 0.89 0.02 . 1 . . . . 5 LEU HD1 . 19181 1 31 . 1 1 5 5 LEU HD21 H 1 0.89 0.02 . 1 . . . . 5 LEU HD2 . 19181 1 32 . 1 1 5 5 LEU HD22 H 1 0.89 0.02 . 1 . . . . 5 LEU HD2 . 19181 1 33 . 1 1 5 5 LEU HD23 H 1 0.89 0.02 . 1 . . . . 5 LEU HD2 . 19181 1 34 . 1 1 5 5 LEU N N 15 117.843 0.3 . 1 . . . . 5 LEU N . 19181 1 35 . 1 1 6 6 LEU H H 1 7.886 0.02 . 1 . . . . 6 LEU H . 19181 1 36 . 1 1 6 6 LEU HA H 1 4.276 0.02 . 1 . . . . 6 LEU HA . 19181 1 37 . 1 1 6 6 LEU HB2 H 1 1.5 0.02 . 1 . . . . 6 LEU HB2 . 19181 1 38 . 1 1 6 6 LEU HB3 H 1 1.5 0.02 . 1 . . . . 6 LEU HB3 . 19181 1 39 . 1 1 6 6 LEU HD11 H 1 0.887 0.02 . 1 . . . . 6 LEU HD1 . 19181 1 40 . 1 1 6 6 LEU HD12 H 1 0.887 0.02 . 1 . . . . 6 LEU HD1 . 19181 1 41 . 1 1 6 6 LEU HD13 H 1 0.887 0.02 . 1 . . . . 6 LEU HD1 . 19181 1 42 . 1 1 6 6 LEU HD21 H 1 0.887 0.02 . 1 . . . . 6 LEU HD2 . 19181 1 43 . 1 1 6 6 LEU HD22 H 1 0.887 0.02 . 1 . . . . 6 LEU HD2 . 19181 1 44 . 1 1 6 6 LEU HD23 H 1 0.887 0.02 . 1 . . . . 6 LEU HD2 . 19181 1 45 . 1 1 6 6 LEU N N 15 116.886 0.3 . 1 . . . . 6 LEU N . 19181 1 46 . 1 1 7 7 LYS H H 1 7.705 0.02 . 1 . . . . 7 LYS H . 19181 1 47 . 1 1 7 7 LYS HA H 1 4.437 0.02 . 1 . . . . 7 LYS HA . 19181 1 48 . 1 1 7 7 LYS HB2 H 1 1.69 0.02 . 1 . . . . 7 LYS HB2 . 19181 1 49 . 1 1 7 7 LYS HB3 H 1 1.69 0.02 . 1 . . . . 7 LYS HB3 . 19181 1 50 . 1 1 7 7 LYS HG2 H 1 1.564 0.02 . 1 . . . . 7 LYS HG2 . 19181 1 51 . 1 1 7 7 LYS HG3 H 1 1.564 0.02 . 1 . . . . 7 LYS HG3 . 19181 1 52 . 1 1 7 7 LYS HD2 H 1 1.51 0.02 . 1 . . . . 7 LYS HD2 . 19181 1 53 . 1 1 7 7 LYS HD3 H 1 1.51 0.02 . 1 . . . . 7 LYS HD3 . 19181 1 54 . 1 1 7 7 LYS HE2 H 1 2.448 0.02 . 1 . . . . 7 LYS HE2 . 19181 1 55 . 1 1 7 7 LYS HE3 H 1 2.448 0.02 . 1 . . . . 7 LYS HE3 . 19181 1 56 . 1 1 7 7 LYS N N 15 117.791 0.3 . 1 . . . . 7 LYS N . 19181 1 57 . 1 1 8 8 GLU H H 1 8.612 0.02 . 1 . . . . 8 GLU H . 19181 1 58 . 1 1 8 8 GLU HA H 1 4.559 0.02 . 1 . . . . 8 GLU HA . 19181 1 59 . 1 1 8 8 GLU HB2 H 1 2.607 0.02 . 2 . . . . 8 GLU HB2 . 19181 1 60 . 1 1 8 8 GLU HB3 H 1 2.534 0.02 . 2 . . . . 8 GLU HB3 . 19181 1 61 . 1 1 8 8 GLU N N 15 116.749 0.3 . 1 . . . . 8 GLU N . 19181 1 62 . 1 1 9 9 THR H H 1 7.725 0.02 . 1 . . . . 9 THR H . 19181 1 63 . 1 1 9 9 THR HA H 1 4.194 0.02 . 1 . . . . 9 THR HA . 19181 1 64 . 1 1 9 9 THR HB H 1 4.076 0.02 . 1 . . . . 9 THR HB . 19181 1 65 . 1 1 9 9 THR N N 15 110.083 0.3 . 1 . . . . 9 THR N . 19181 1 66 . 1 1 10 10 LEU H H 1 8.109 0.02 . 1 . . . . 10 LEU H . 19181 1 67 . 1 1 10 10 LEU HA H 1 4.296 0.02 . 1 . . . . 10 LEU HA . 19181 1 68 . 1 1 10 10 LEU HB2 H 1 1.607 0.02 . 1 . . . . 10 LEU HB2 . 19181 1 69 . 1 1 10 10 LEU HB3 H 1 1.607 0.02 . 1 . . . . 10 LEU HB3 . 19181 1 70 . 1 1 10 10 LEU HG H 1 1.577 0.02 . 1 . . . . 10 LEU HG . 19181 1 71 . 1 1 10 10 LEU HD11 H 1 0.861 0.02 . 1 . . . . 10 LEU HD1 . 19181 1 72 . 1 1 10 10 LEU HD12 H 1 0.861 0.02 . 1 . . . . 10 LEU HD1 . 19181 1 73 . 1 1 10 10 LEU HD13 H 1 0.861 0.02 . 1 . . . . 10 LEU HD1 . 19181 1 74 . 1 1 10 10 LEU HD21 H 1 0.861 0.02 . 1 . . . . 10 LEU HD2 . 19181 1 75 . 1 1 10 10 LEU HD22 H 1 0.861 0.02 . 1 . . . . 10 LEU HD2 . 19181 1 76 . 1 1 10 10 LEU HD23 H 1 0.861 0.02 . 1 . . . . 10 LEU HD2 . 19181 1 77 . 1 1 10 10 LEU N N 15 119.313 0.3 . 1 . . . . 10 LEU N . 19181 1 78 . 1 1 11 11 GLY H H 1 8.392 0.02 . 1 . . . . 11 GLY H . 19181 1 79 . 1 1 11 11 GLY HA2 H 1 3.744 0.02 . 1 . . . . 11 GLY HA2 . 19181 1 80 . 1 1 11 11 GLY HA3 H 1 3.744 0.02 . 1 . . . . 11 GLY HA3 . 19181 1 81 . 1 1 11 11 GLY N N 15 105.332 0.3 . 1 . . . . 11 GLY N . 19181 1 82 . 1 1 12 12 ASN H H 1 8.317 0.02 . 1 . . . . 12 ASN H . 19181 1 83 . 1 1 12 12 ASN HA H 1 4.577 0.02 . 1 . . . . 12 ASN HA . 19181 1 84 . 1 1 12 12 ASN HB2 H 1 2.559 0.02 . 2 . . . . 12 ASN HB2 . 19181 1 85 . 1 1 12 12 ASN HB3 H 1 2.416 0.02 . 2 . . . . 12 ASN HB3 . 19181 1 86 . 1 1 12 12 ASN N N 15 117.638 0.3 . 1 . . . . 12 ASN N . 19181 1 87 . 1 1 13 13 TYR H H 1 8.065 0.02 . 1 . . . . 13 TYR H . 19181 1 88 . 1 1 13 13 TYR HA H 1 4.344 0.02 . 1 . . . . 13 TYR HA . 19181 1 89 . 1 1 13 13 TYR HB2 H 1 2.976 0.02 . 2 . . . . 13 TYR HB2 . 19181 1 90 . 1 1 13 13 TYR HB3 H 1 2.818 0.02 . 2 . . . . 13 TYR HB3 . 19181 1 91 . 1 1 13 13 TYR N N 15 116.383 0.3 . 1 . . . . 13 TYR N . 19181 1 92 . 1 1 14 14 GLU H H 1 8.675 0.02 . 1 . . . . 14 GLU H . 19181 1 93 . 1 1 14 14 GLU HA H 1 4.175 0.02 . 1 . . . . 14 GLU HA . 19181 1 94 . 1 1 14 14 GLU HB2 H 1 2.128 0.02 . 2 . . . . 14 GLU HB2 . 19181 1 95 . 1 1 14 14 GLU HB3 H 1 1.889 0.02 . 2 . . . . 14 GLU HB3 . 19181 1 96 . 1 1 14 14 GLU N N 15 118.903 0.3 . 1 . . . . 14 GLU N . 19181 1 97 . 1 1 15 15 THR H H 1 7.693 0.02 . 1 . . . . 15 THR H . 19181 1 98 . 1 1 15 15 THR HA H 1 4.127 0.02 . 1 . . . . 15 THR HA . 19181 1 99 . 1 1 15 15 THR HB H 1 3.989 0.02 . 1 . . . . 15 THR HB . 19181 1 100 . 1 1 15 15 THR HG21 H 1 0.938 0.02 . 1 . . . . 15 THR HG1 . 19181 1 101 . 1 1 15 15 THR HG22 H 1 0.938 0.02 . 1 . . . . 15 THR HG1 . 19181 1 102 . 1 1 15 15 THR HG23 H 1 0.938 0.02 . 1 . . . . 15 THR HG1 . 19181 1 103 . 1 1 15 15 THR N N 15 110.672 0.3 . 1 . . . . 15 THR N . 19181 1 104 . 1 1 16 16 PHE H H 1 8.066 0.02 . 1 . . . . 16 PHE H . 19181 1 105 . 1 1 16 16 PHE HA H 1 4.496 0.02 . 1 . . . . 16 PHE HA . 19181 1 106 . 1 1 16 16 PHE HB2 H 1 3.136 0.02 . 2 . . . . 16 PHE HB2 . 19181 1 107 . 1 1 16 16 PHE HB3 H 1 2.935 0.02 . 2 . . . . 16 PHE HB3 . 19181 1 108 . 1 1 16 16 PHE N N 15 118.014 0.3 . 1 . . . . 16 PHE N . 19181 1 109 . 1 1 17 17 GLY H H 1 8.28 0.02 . 1 . . . . 17 GLY H . 19181 1 110 . 1 1 17 17 GLY HA2 H 1 3.756 0.02 . 1 . . . . 17 GLY HA2 . 19181 1 111 . 1 1 17 17 GLY HA3 H 1 3.756 0.02 . 1 . . . . 17 GLY HA3 . 19181 1 112 . 1 1 17 17 GLY N N 15 106.118 0.3 . 1 . . . . 17 GLY N . 19181 1 113 . 1 1 18 18 GLY H H 1 8.003 0.02 . 1 . . . . 18 GLY H . 19181 1 114 . 1 1 18 18 GLY HA2 H 1 3.755 0.02 . 1 . . . . 18 GLY HA2 . 19181 1 115 . 1 1 18 18 GLY HA3 H 1 3.755 0.02 . 1 . . . . 18 GLY HA3 . 19181 1 116 . 1 1 18 18 GLY N N 15 105.161 0.3 . 1 . . . . 18 GLY N . 19181 1 117 . 1 1 19 19 ASN H H 1 8.179 0.02 . 1 . . . . 19 ASN H . 19181 1 118 . 1 1 19 19 ASN HA H 1 4.641 0.02 . 1 . . . . 19 ASN HA . 19181 1 119 . 1 1 19 19 ASN HB2 H 1 2.603 0.02 . 2 . . . . 19 ASN HB2 . 19181 1 120 . 1 1 19 19 ASN HB3 H 1 2.521 0.02 . 2 . . . . 19 ASN HB3 . 19181 1 121 . 1 1 19 19 ASN N N 15 117.228 0.3 . 1 . . . . 19 ASN N . 19181 1 122 . 1 1 20 20 ILE H H 1 7.868 0.02 . 1 . . . . 20 ILE H . 19181 1 123 . 1 1 20 20 ILE HA H 1 4.158 0.02 . 1 . . . . 20 ILE HA . 19181 1 124 . 1 1 20 20 ILE HB H 1 1.806 0.02 . 1 . . . . 20 ILE HB . 19181 1 125 . 1 1 20 20 ILE HG12 H 1 1.485 0.02 . 2 . . . . 20 ILE HG12 . 19181 1 126 . 1 1 20 20 ILE HG13 H 1 1.132 0.02 . 2 . . . . 20 ILE HG13 . 19181 1 127 . 1 1 20 20 ILE N N 15 115.76 0.3 . 1 . . . . 20 ILE N . 19181 1 128 . 1 1 21 21 GLY H H 1 8.242 0.02 . 1 . . . . 21 GLY H . 19181 1 129 . 1 1 21 21 GLY HA2 H 1 3.79 0.02 . 1 . . . . 21 GLY HA2 . 19181 1 130 . 1 1 21 21 GLY HA3 H 1 3.79 0.02 . 1 . . . . 21 GLY HA3 . 19181 1 131 . 1 1 21 21 GLY N N 15 108.067 0.3 . 1 . . . . 21 GLY N . 19181 1 132 . 1 1 22 22 THR H H 1 7.703 0.02 . 1 . . . . 22 THR H . 19181 1 133 . 1 1 22 22 THR HA H 1 4.273 0.02 . 1 . . . . 22 THR HA . 19181 1 134 . 1 1 22 22 THR HB H 1 4.002 0.02 . 1 . . . . 22 THR HB . 19181 1 135 . 1 1 22 22 THR HG21 H 1 1.068 0.02 . 1 . . . . 22 THR HG1 . 19181 1 136 . 1 1 22 22 THR HG22 H 1 1.068 0.02 . 1 . . . . 22 THR HG1 . 19181 1 137 . 1 1 22 22 THR HG23 H 1 1.068 0.02 . 1 . . . . 22 THR HG1 . 19181 1 138 . 1 1 22 22 THR N N 15 110.562 0.3 . 1 . . . . 22 THR N . 19181 1 139 . 1 1 23 23 ALA H H 1 8.015 0.02 . 1 . . . . 23 ALA H . 19181 1 140 . 1 1 23 23 ALA HA H 1 4.312 0.02 . 1 . . . . 23 ALA HA . 19181 1 141 . 1 1 23 23 ALA HB1 H 1 1.264 0.02 . 1 . . . . 23 ALA HB . 19181 1 142 . 1 1 23 23 ALA HB2 H 1 1.264 0.02 . 1 . . . . 23 ALA HB . 19181 1 143 . 1 1 23 23 ALA HB3 H 1 1.264 0.02 . 1 . . . . 23 ALA HB . 19181 1 144 . 1 1 23 23 ALA N N 15 122.389 0.3 . 1 . . . . 23 ALA N . 19181 1 145 . 1 1 24 24 LEU H H 1 7.889 0.02 . 1 . . . . 24 LEU H . 19181 1 146 . 1 1 24 24 LEU HA H 1 4.252 0.02 . 1 . . . . 24 LEU HA . 19181 1 147 . 1 1 24 24 LEU HB2 H 1 1.51 0.02 . 1 . . . . 24 LEU HB2 . 19181 1 148 . 1 1 24 24 LEU HB3 H 1 1.51 0.02 . 1 . . . . 24 LEU HB3 . 19181 1 149 . 1 1 24 24 LEU HG H 1 1.646 0.02 . 1 . . . . 24 LEU HG . 19181 1 150 . 1 1 24 24 LEU HD11 H 1 0.885 0.02 . 1 . . . . 24 LEU HD1 . 19181 1 151 . 1 1 24 24 LEU HD12 H 1 0.885 0.02 . 1 . . . . 24 LEU HD1 . 19181 1 152 . 1 1 24 24 LEU HD13 H 1 0.885 0.02 . 1 . . . . 24 LEU HD1 . 19181 1 153 . 1 1 24 24 LEU HD21 H 1 0.885 0.02 . 1 . . . . 24 LEU HD2 . 19181 1 154 . 1 1 24 24 LEU HD22 H 1 0.885 0.02 . 1 . . . . 24 LEU HD2 . 19181 1 155 . 1 1 24 24 LEU HD23 H 1 0.885 0.02 . 1 . . . . 24 LEU HD2 . 19181 1 156 . 1 1 24 24 LEU N N 15 117.33 0.3 . 1 . . . . 24 LEU N . 19181 1 157 . 1 1 25 25 GLN H H 1 7.872 0.02 . 1 . . . . 25 GLN H . 19181 1 158 . 1 1 25 25 GLN HA H 1 4.264 0.02 . 1 . . . . 25 GLN HA . 19181 1 159 . 1 1 25 25 GLN HB2 H 1 1.925 0.02 . 2 . . . . 25 GLN HB2 . 19181 1 160 . 1 1 25 25 GLN HB3 H 1 1.802 0.02 . 2 . . . . 25 GLN HB3 . 19181 1 161 . 1 1 25 25 GLN HG2 H 1 2.134 0.02 . 1 . . . . 25 GLN HG2 . 19181 1 162 . 1 1 25 25 GLN HG3 H 1 2.134 0.02 . 1 . . . . 25 GLN HG3 . 19181 1 163 . 1 1 25 25 GLN N N 15 116.886 0.3 . 1 . . . . 25 GLN N . 19181 1 164 . 1 1 26 26 SER H H 1 7.906 0.02 . 1 . . . . 26 SER H . 19181 1 165 . 1 1 26 26 SER HA H 1 4.334 0.02 . 1 . . . . 26 SER HA . 19181 1 166 . 1 1 26 26 SER HB2 H 1 3.591 0.02 . 1 . . . . 26 SER HB2 . 19181 1 167 . 1 1 26 26 SER HB3 H 1 3.591 0.02 . 1 . . . . 26 SER HB3 . 19181 1 168 . 1 1 26 26 SER N N 15 113.98 0.3 . 1 . . . . 26 SER N . 19181 1 169 . 1 1 27 27 ILE H H 1 7.74 0.02 . 1 . . . . 27 ILE H . 19181 1 170 . 1 1 27 27 ILE HA H 1 4.433 0.02 . 1 . . . . 27 ILE HA . 19181 1 171 . 1 1 27 27 ILE HB H 1 1.771 0.02 . 1 . . . . 27 ILE HB . 19181 1 172 . 1 1 27 27 ILE HG12 H 1 1.538 0.02 . 2 . . . . 27 ILE HG12 . 19181 1 173 . 1 1 27 27 ILE HG13 H 1 1.538 0.02 . 1 . . . . 27 ILE HG13 . 19181 1 174 . 1 1 27 27 ILE HD11 H 1 0.903 0.02 . 1 . . . . 27 ILE HD1 . 19181 1 175 . 1 1 27 27 ILE HD12 H 1 0.903 0.02 . 1 . . . . 27 ILE HD1 . 19181 1 176 . 1 1 27 27 ILE HD13 H 1 0.903 0.02 . 1 . . . . 27 ILE HD1 . 19181 1 177 . 1 1 27 27 ILE N N 15 118.356 0.3 . 1 . . . . 27 ILE N . 19181 1 178 . 1 1 29 29 THR H H 1 8.205 0.02 . 1 . . . . 29 THR H . 19181 1 179 . 1 1 29 29 THR HA H 1 4.347 0.02 . 1 . . . . 29 THR HA . 19181 1 180 . 1 1 29 29 THR HB H 1 4.124 0.02 . 1 . . . . 29 THR HB . 19181 1 181 . 1 1 29 29 THR HG21 H 1 1.109 0.02 . 1 . . . . 29 THR HG1 . 19181 1 182 . 1 1 29 29 THR HG22 H 1 1.109 0.02 . 1 . . . . 29 THR HG1 . 19181 1 183 . 1 1 29 29 THR HG23 H 1 1.109 0.02 . 1 . . . . 29 THR HG1 . 19181 1 184 . 1 1 29 29 THR N N 15 110.494 0.3 . 1 . . . . 29 THR N . 19181 1 185 . 1 1 30 30 LEU H H 1 7.79 0.02 . 1 . . . . 30 LEU H . 19181 1 186 . 1 1 30 30 LEU HA H 1 4.185 0.02 . 1 . . . . 30 LEU HA . 19181 1 187 . 1 1 30 30 LEU HB2 H 1 1.586 0.02 . 1 . . . . 30 LEU HB2 . 19181 1 188 . 1 1 30 30 LEU HB3 H 1 1.586 0.02 . 1 . . . . 30 LEU HB3 . 19181 1 189 . 1 1 30 30 LEU HG H 1 1.572 0.02 . 1 . . . . 30 LEU HG . 19181 1 190 . 1 1 30 30 LEU HD11 H 1 0.864 0.02 . 1 . . . . 30 LEU HD1 . 19181 1 191 . 1 1 30 30 LEU HD12 H 1 0.864 0.02 . 1 . . . . 30 LEU HD1 . 19181 1 192 . 1 1 30 30 LEU HD13 H 1 0.864 0.02 . 1 . . . . 30 LEU HD1 . 19181 1 193 . 1 1 30 30 LEU HD21 H 1 0.864 0.02 . 1 . . . . 30 LEU HD2 . 19181 1 194 . 1 1 30 30 LEU HD22 H 1 0.864 0.02 . 1 . . . . 30 LEU HD2 . 19181 1 195 . 1 1 30 30 LEU HD23 H 1 0.864 0.02 . 1 . . . . 30 LEU HD2 . 19181 1 196 . 1 1 30 30 LEU N N 15 117.228 0.3 . 1 . . . . 30 LEU N . 19181 1 197 . 1 1 31 31 LEU H H 1 7.909 0.02 . 1 . . . . 31 LEU H . 19181 1 198 . 1 1 31 31 LEU HA H 1 4.247 0.02 . 1 . . . . 31 LEU HA . 19181 1 199 . 1 1 31 31 LEU HB2 H 1 1.504 0.02 . 1 . . . . 31 LEU HB2 . 19181 1 200 . 1 1 31 31 LEU HB3 H 1 1.504 0.02 . 1 . . . . 31 LEU HB3 . 19181 1 201 . 1 1 31 31 LEU HG H 1 1.611 0.02 . 1 . . . . 31 LEU HG . 19181 1 202 . 1 1 31 31 LEU HD11 H 1 0.843 0.02 . 1 . . . . 31 LEU HD1 . 19181 1 203 . 1 1 31 31 LEU HD12 H 1 0.843 0.02 . 1 . . . . 31 LEU HD1 . 19181 1 204 . 1 1 31 31 LEU HD13 H 1 0.843 0.02 . 1 . . . . 31 LEU HD1 . 19181 1 205 . 1 1 31 31 LEU HD21 H 1 0.843 0.02 . 1 . . . . 31 LEU HD2 . 19181 1 206 . 1 1 31 31 LEU HD22 H 1 0.843 0.02 . 1 . . . . 31 LEU HD2 . 19181 1 207 . 1 1 31 31 LEU HD23 H 1 0.843 0.02 . 1 . . . . 31 LEU HD2 . 19181 1 208 . 1 1 31 31 LEU N N 15 117.535 0.3 . 1 . . . . 31 LEU N . 19181 1 209 . 1 1 32 32 ASP H H 1 7.773 0.02 . 1 . . . . 32 ASP H . 19181 1 210 . 1 1 32 32 ASP HA H 1 4.435 0.02 . 1 . . . . 32 ASP HA . 19181 1 211 . 1 1 32 32 ASP HB2 H 1 2.414 0.02 . 1 . . . . 32 ASP HB2 . 19181 1 212 . 1 1 32 32 ASP HB3 H 1 2.414 0.02 . 1 . . . . 32 ASP HB3 . 19181 1 213 . 1 1 32 32 ASP N N 15 117.672 0.3 . 1 . . . . 32 ASP N . 19181 1 214 . 1 1 33 33 SER H H 1 8.167 0.02 . 1 . . . . 33 SER H . 19181 1 215 . 1 1 33 33 SER HA H 1 4.318 0.02 . 1 . . . . 33 SER HA . 19181 1 216 . 1 1 33 33 SER HB2 H 1 3.717 0.02 . 2 . . . . 33 SER HB2 . 19181 1 217 . 1 1 33 33 SER HB3 H 1 3.604 0.02 . 2 . . . . 33 SER HB3 . 19181 1 218 . 1 1 33 33 SER N N 15 113.126 0.3 . 1 . . . . 33 SER N . 19181 1 219 . 1 1 34 34 ILE H H 1 7.99 0.02 . 1 . . . . 34 ILE H . 19181 1 220 . 1 1 34 34 ILE HA H 1 4.273 0.02 . 1 . . . . 34 ILE HA . 19181 1 221 . 1 1 34 34 ILE HB H 1 1.67 0.02 . 1 . . . . 34 ILE HB . 19181 1 222 . 1 1 34 34 ILE HG12 H 1 1.543 0.02 . 2 . . . . 34 ILE HG12 . 19181 1 223 . 1 1 34 34 ILE HG13 H 1 1.208 0.02 . 2 . . . . 34 ILE HG13 . 19181 1 224 . 1 1 34 34 ILE HD11 H 1 0.89 0.02 . 1 . . . . 34 ILE HD1 . 19181 1 225 . 1 1 34 34 ILE HD12 H 1 0.89 0.02 . 1 . . . . 34 ILE HD1 . 19181 1 226 . 1 1 34 34 ILE HD13 H 1 0.89 0.02 . 1 . . . . 34 ILE HD1 . 19181 1 227 . 1 1 34 34 ILE N N 15 119.347 0.3 . 1 . . . . 34 ILE N . 19181 1 228 . 1 1 35 35 LEU H H 1 8.232 0.02 . 1 . . . . 35 LEU H . 19181 1 229 . 1 1 35 35 LEU HA H 1 4.198 0.02 . 1 . . . . 35 LEU HA . 19181 1 230 . 1 1 35 35 LEU HB2 H 1 1.557 0.02 . 1 . . . . 35 LEU HB2 . 19181 1 231 . 1 1 35 35 LEU HB3 H 1 1.557 0.02 . 1 . . . . 35 LEU HB3 . 19181 1 232 . 1 1 35 35 LEU HD11 H 1 0.837 0.02 . 1 . . . . 35 LEU HD1 . 19181 1 233 . 1 1 35 35 LEU HD12 H 1 0.837 0.02 . 1 . . . . 35 LEU HD1 . 19181 1 234 . 1 1 35 35 LEU HD13 H 1 0.837 0.02 . 1 . . . . 35 LEU HD1 . 19181 1 235 . 1 1 35 35 LEU HD21 H 1 0.837 0.02 . 1 . . . . 35 LEU HD2 . 19181 1 236 . 1 1 35 35 LEU HD22 H 1 0.837 0.02 . 1 . . . . 35 LEU HD2 . 19181 1 237 . 1 1 35 35 LEU HD23 H 1 0.837 0.02 . 1 . . . . 35 LEU HD2 . 19181 1 238 . 1 1 35 35 LEU N N 15 118.15 0.3 . 1 . . . . 35 LEU N . 19181 1 239 . 1 1 36 36 ASN H H 1 7.952 0.02 . 1 . . . . 36 ASN H . 19181 1 240 . 1 1 36 36 ASN HA H 1 4.472 0.02 . 1 . . . . 36 ASN HA . 19181 1 241 . 1 1 36 36 ASN HB2 H 1 2.456 0.02 . 1 . . . . 36 ASN HB2 . 19181 1 242 . 1 1 36 36 ASN HB3 H 1 2.456 0.02 . 1 . . . . 36 ASN HB3 . 19181 1 243 . 1 1 36 36 ASN N N 15 117.022 0.3 . 1 . . . . 36 ASN N . 19181 1 244 . 1 1 37 37 PHE H H 1 8.329 0.02 . 1 . . . . 37 PHE H . 19181 1 245 . 1 1 37 37 PHE HA H 1 4.46 0.02 . 1 . . . . 37 PHE HA . 19181 1 246 . 1 1 37 37 PHE HB2 H 1 3.009 0.02 . 2 . . . . 37 PHE HB2 . 19181 1 247 . 1 1 37 37 PHE HB3 H 1 2.857 0.02 . 2 . . . . 37 PHE HB3 . 19181 1 248 . 1 1 37 37 PHE N N 15 117.469 0.3 . 1 . . . . 37 PHE N . 19181 1 249 . 1 1 38 38 PHE H H 1 7.859 0.02 . 1 . . . . 38 PHE H . 19181 1 250 . 1 1 38 38 PHE HA H 1 4.155 0.02 . 1 . . . . 38 PHE HA . 19181 1 251 . 1 1 38 38 PHE HB2 H 1 3.072 0.02 . 2 . . . . 38 PHE HB2 . 19181 1 252 . 1 1 38 38 PHE HB3 H 1 2.867 0.02 . 2 . . . . 38 PHE HB3 . 19181 1 253 . 1 1 38 38 PHE N N 15 122.633 0.3 . 1 . . . . 38 PHE N . 19181 1 254 . 1 1 39 39 ASP H H 1 8.071 0.02 . 1 . . . . 39 ASP H . 19181 1 255 . 1 1 39 39 ASP HA H 1 4.339 0.02 . 1 . . . . 39 ASP HA . 19181 1 256 . 1 1 39 39 ASP HB2 H 1 2.975 0.02 . 1 . . . . 39 ASP HB2 . 19181 1 257 . 1 1 39 39 ASP HB3 H 1 2.975 0.02 . 1 . . . . 39 ASP HB3 . 19181 1 258 . 1 1 39 39 ASP N N 15 116.383 0.3 . 1 . . . . 39 ASP N . 19181 1 259 . 1 1 40 40 ASN H H 1 8.209 0.02 . 1 . . . . 40 ASN H . 19181 1 260 . 1 1 40 40 ASN HA H 1 4.467 0.02 . 1 . . . . 40 ASN HA . 19181 1 261 . 1 1 40 40 ASN HB2 H 1 2.912 0.02 . 1 . . . . 40 ASN HB2 . 19181 1 262 . 1 1 40 40 ASN HB3 H 1 2.912 0.02 . 1 . . . . 40 ASN HB3 . 19181 1 263 . 1 1 40 40 ASN N N 15 118.404 0.3 . 1 . . . . 40 ASN N . 19181 1 264 . 1 1 41 41 PHE H H 1 8.507 0.02 . 1 . . . . 41 PHE H . 19181 1 265 . 1 1 41 41 PHE HA H 1 4.385 0.02 . 1 . . . . 41 PHE HA . 19181 1 266 . 1 1 41 41 PHE HB2 H 1 3.117 0.02 . 2 . . . . 41 PHE HB2 . 19181 1 267 . 1 1 41 41 PHE HB3 H 1 2.991 0.02 . 2 . . . . 41 PHE HB3 . 19181 1 268 . 1 1 41 41 PHE N N 15 115.894 0.3 . 1 . . . . 41 PHE N . 19181 1 269 . 1 1 42 42 GLY H H 1 8.617 0.02 . 1 . . . . 42 GLY H . 19181 1 270 . 1 1 42 42 GLY HA2 H 1 3.782 0.02 . 2 . . . . 42 GLY HA2 . 19181 1 271 . 1 1 42 42 GLY HA3 H 1 3.61 0.02 . 2 . . . . 42 GLY HA3 . 19181 1 272 . 1 1 42 42 GLY N N 15 106.563 0.3 . 1 . . . . 42 GLY N . 19181 1 273 . 1 1 43 43 ASP H H 1 7.877 0.02 . 1 . . . . 43 ASP H . 19181 1 274 . 1 1 43 43 ASP HA H 1 4.549 0.02 . 1 . . . . 43 ASP HA . 19181 1 275 . 1 1 43 43 ASP HB2 H 1 2.564 0.02 . 2 . . . . 43 ASP HB2 . 19181 1 276 . 1 1 43 43 ASP HB3 H 1 2.442 0.02 . 2 . . . . 43 ASP HB3 . 19181 1 277 . 1 1 43 43 ASP N N 15 115.792 0.3 . 1 . . . . 43 ASP N . 19181 1 278 . 1 1 44 44 LEU H H 1 7.882 0.02 . 1 . . . . 44 LEU H . 19181 1 279 . 1 1 44 44 LEU HA H 1 4.258 0.02 . 1 . . . . 44 LEU HA . 19181 1 280 . 1 1 44 44 LEU HB2 H 1 1.64 0.02 . 2 . . . . 44 LEU HB2 . 19181 1 281 . 1 1 44 44 LEU HB3 H 1 1.503 0.02 . 2 . . . . 44 LEU HB3 . 19181 1 282 . 1 1 44 44 LEU HD11 H 1 0.86 0.02 . 1 . . . . 44 LEU HD1 . 19181 1 283 . 1 1 44 44 LEU HD12 H 1 0.86 0.02 . 1 . . . . 44 LEU HD1 . 19181 1 284 . 1 1 44 44 LEU HD13 H 1 0.86 0.02 . 1 . . . . 44 LEU HD1 . 19181 1 285 . 1 1 44 44 LEU HD21 H 1 0.86 0.02 . 1 . . . . 44 LEU HD2 . 19181 1 286 . 1 1 44 44 LEU HD22 H 1 0.86 0.02 . 1 . . . . 44 LEU HD2 . 19181 1 287 . 1 1 44 44 LEU HD23 H 1 0.86 0.02 . 1 . . . . 44 LEU HD2 . 19181 1 288 . 1 1 44 44 LEU N N 15 117.274 0.3 . 1 . . . . 44 LEU N . 19181 1 289 . 1 1 45 45 ALA H H 1 8.011 0.02 . 1 . . . . 45 ALA H . 19181 1 290 . 1 1 45 45 ALA HA H 1 4.302 0.02 . 1 . . . . 45 ALA HA . 19181 1 291 . 1 1 45 45 ALA HB1 H 1 1.262 0.02 . 1 . . . . 45 ALA HB . 19181 1 292 . 1 1 45 45 ALA HB2 H 1 1.262 0.02 . 1 . . . . 45 ALA HB . 19181 1 293 . 1 1 45 45 ALA HB3 H 1 1.262 0.02 . 1 . . . . 45 ALA HB . 19181 1 294 . 1 1 45 45 ALA N N 15 122.342 0.3 . 1 . . . . 45 ALA N . 19181 1 295 . 1 1 46 46 ASP H H 1 8.178 0.02 . 1 . . . . 46 ASP H . 19181 1 296 . 1 1 46 46 ASP HA H 1 4.621 0.02 . 1 . . . . 46 ASP HA . 19181 1 297 . 1 1 46 46 ASP HB2 H 1 2.592 0.02 . 2 . . . . 46 ASP HB2 . 19181 1 298 . 1 1 46 46 ASP HB3 H 1 2.525 0.02 . 2 . . . . 46 ASP HB3 . 19181 1 299 . 1 1 46 46 ASP N N 15 117.226 0.3 . 1 . . . . 46 ASP N . 19181 1 300 . 1 1 47 47 THR H H 1 8.085 0.02 . 1 . . . . 47 THR H . 19181 1 301 . 1 1 47 47 THR HA H 1 4.142 0.02 . 1 . . . . 47 THR HA . 19181 1 302 . 1 1 47 47 THR HG21 H 1 1.096 0.02 . 1 . . . . 47 THR HG . 19181 1 303 . 1 1 47 47 THR HG22 H 1 1.096 0.02 . 1 . . . . 47 THR HG . 19181 1 304 . 1 1 47 47 THR HG23 H 1 1.096 0.02 . 1 . . . . 47 THR HG . 19181 1 305 . 1 1 47 47 THR N N 15 112.203 0.3 . 1 . . . . 47 THR N . 19181 1 306 . 1 1 48 48 THR H H 1 8.257 0.02 . 1 . . . . 48 THR H . 19181 1 307 . 1 1 48 48 THR HA H 1 4.19 0.02 . 1 . . . . 48 THR HA . 19181 1 308 . 1 1 48 48 THR HG21 H 1 1.106 0.02 . 1 . . . . 48 THR HG . 19181 1 309 . 1 1 48 48 THR HG22 H 1 1.106 0.02 . 1 . . . . 48 THR HG . 19181 1 310 . 1 1 48 48 THR HG23 H 1 1.106 0.02 . 1 . . . . 48 THR HG . 19181 1 311 . 1 1 48 48 THR N N 15 110.323 0.3 . 1 . . . . 48 THR N . 19181 1 312 . 1 1 49 49 GLY H H 1 8.438 0.02 . 1 . . . . 49 GLY H . 19181 1 313 . 1 1 49 49 GLY HA2 H 1 3.9 0.02 . 2 . . . . 49 GLY HA2 . 19181 1 314 . 1 1 49 49 GLY HA3 H 1 3.569 0.02 . 2 . . . . 49 GLY HA3 . 19181 1 315 . 1 1 49 49 GLY N N 15 108.306 0.3 . 1 . . . . 49 GLY N . 19181 1 316 . 1 1 50 50 GLU H H 1 8.623 0.02 . 1 . . . . 50 GLU H . 19181 1 317 . 1 1 50 50 GLU HA H 1 4.122 0.02 . 1 . . . . 50 GLU HA . 19181 1 318 . 1 1 50 50 GLU HB2 H 1 2.102 0.02 . 2 . . . . 50 GLU HB2 . 19181 1 319 . 1 1 50 50 GLU HB3 H 1 2.102 0.02 . 1 . . . . 50 GLU HB3 . 19181 1 320 . 1 1 50 50 GLU HG2 H 1 1.815 0.02 . 1 . . . . 50 GLU HG2 . 19181 1 321 . 1 1 50 50 GLU HG3 H 1 1.815 0.02 . 1 . . . . 50 GLU HG3 . 19181 1 322 . 1 1 50 50 GLU N N 15 119.244 0.3 . 1 . . . . 50 GLU N . 19181 1 323 . 1 1 51 51 ASN H H 1 8.57 0.02 . 1 . . . . 51 ASN H . 19181 1 324 . 1 1 51 51 ASN HA H 1 4.191 0.02 . 1 . . . . 51 ASN HA . 19181 1 325 . 1 1 51 51 ASN HB2 H 1 2.159 0.02 . 2 . . . . 51 ASN HB2 . 19181 1 326 . 1 1 51 51 ASN HB3 H 1 1.915 0.02 . 2 . . . . 51 ASN HB3 . 19181 1 327 . 1 1 51 51 ASN N N 15 118.971 0.3 . 1 . . . . 51 ASN N . 19181 1 328 . 1 1 53 53 ASP H H 1 8.472 0.02 . 1 . . . . 53 ASP H . 19181 1 329 . 1 1 53 53 ASP HA H 1 4.481 0.02 . 1 . . . . 53 ASP HA . 19181 1 330 . 1 1 53 53 ASP HB2 H 1 2.509 0.02 . 1 . . . . 53 ASP HB2 . 19181 1 331 . 1 1 53 53 ASP HB3 H 1 2.509 0.02 . 1 . . . . 53 ASP HB3 . 19181 1 332 . 1 1 53 53 ASP N N 15 117.994 0.3 . 1 . . . . 53 ASP N . 19181 1 333 . 1 1 54 54 ASN H H 1 8.148 0.02 . 1 . . . . 54 ASN H . 19181 1 334 . 1 1 54 54 ASN HA H 1 4.487 0.02 . 1 . . . . 54 ASN HA . 19181 1 335 . 1 1 54 54 ASN HB2 H 1 2.417 0.02 . 1 . . . . 54 ASN HB2 . 19181 1 336 . 1 1 54 54 ASN HB3 H 1 2.417 0.02 . 1 . . . . 54 ASN HB3 . 19181 1 337 . 1 1 54 54 ASN N N 15 117.398 0.3 . 1 . . . . 54 ASN N . 19181 1 338 . 1 1 55 55 PHE H H 1 8.454 0.02 . 1 . . . . 55 PHE H . 19181 1 339 . 1 1 55 55 PHE HA H 1 4.412 0.02 . 1 . . . . 55 PHE HA . 19181 1 340 . 1 1 55 55 PHE HB2 H 1 3.099 0.02 . 2 . . . . 55 PHE HB2 . 19181 1 341 . 1 1 55 55 PHE HB3 H 1 2.986 0.02 . 2 . . . . 55 PHE HB3 . 19181 1 342 . 1 1 55 55 PHE N N 15 116.236 0.3 . 1 . . . . 55 PHE N . 19181 1 343 . 1 1 56 56 SER H H 1 8.631 0.02 . 1 . . . . 56 SER H . 19181 1 344 . 1 1 56 56 SER HA H 1 4.481 0.02 . 1 . . . . 56 SER HA . 19181 1 345 . 1 1 56 56 SER HB2 H 1 4.265 0.02 . 1 . . . . 56 SER HB2 . 19181 1 346 . 1 1 56 56 SER HB3 H 1 4.265 0.02 . 1 . . . . 56 SER HB3 . 19181 1 347 . 1 1 56 56 SER N N 15 111.998 0.3 . 1 . . . . 56 SER N . 19181 1 348 . 1 1 57 57 SER H H 1 8.01 0.02 . 1 . . . . 57 SER H . 19181 1 349 . 1 1 57 57 SER HA H 1 4.416 0.02 . 1 . . . . 57 SER HA . 19181 1 350 . 1 1 57 57 SER HB2 H 1 3.678 0.02 . 1 . . . . 57 SER HB2 . 19181 1 351 . 1 1 57 57 SER HB3 H 1 3.678 0.02 . 1 . . . . 57 SER HB3 . 19181 1 352 . 1 1 57 57 SER N N 15 114.219 0.3 . 1 . . . . 57 SER N . 19181 1 353 . 1 1 58 58 ILE H H 1 7.923 0.02 . 1 . . . . 58 ILE H . 19181 1 354 . 1 1 58 58 ILE HA H 1 4.215 0.02 . 1 . . . . 58 ILE HA . 19181 1 355 . 1 1 58 58 ILE HB H 1 1.503 0.02 . 1 . . . . 58 ILE HB . 19181 1 356 . 1 1 58 58 ILE N N 15 117.508 0.3 . 1 . . . . 58 ILE N . 19181 1 357 . 1 1 59 59 GLU H H 1 8.293 0.02 . 1 . . . . 59 GLU H . 19181 1 358 . 1 1 59 59 GLU HA H 1 4.214 0.02 . 1 . . . . 59 GLU HA . 19181 1 359 . 1 1 59 59 GLU HB2 H 1 2.085 0.02 . 2 . . . . 59 GLU HB2 . 19181 1 360 . 1 1 59 59 GLU HB3 H 1 1.887 0.02 . 2 . . . . 59 GLU HB3 . 19181 1 361 . 1 1 59 59 GLU N N 15 121.876 0.3 . 1 . . . . 59 GLU N . 19181 1 362 . 1 1 60 60 GLY H H 1 8.302 0.02 . 1 . . . . 60 GLY H . 19181 1 363 . 1 1 60 60 GLY HA2 H 1 3.994 0.02 . 2 . . . . 60 GLY HA2 . 19181 1 364 . 1 1 60 60 GLY HA3 H 1 3.535 0.02 . 2 . . . . 60 GLY HA3 . 19181 1 365 . 1 1 60 60 GLY N N 15 108.887 0.3 . 1 . . . . 60 GLY N . 19181 1 366 . 1 1 61 61 ARG H H 1 8.446 0.02 . 1 . . . . 61 ARG H . 19181 1 367 . 1 1 61 61 ARG HA H 1 4.217 0.02 . 1 . . . . 61 ARG HA . 19181 1 368 . 1 1 61 61 ARG HB2 H 1 1.74 0.02 . 1 . . . . 61 ARG HB2 . 19181 1 369 . 1 1 61 61 ARG HB3 H 1 1.74 0.02 . 1 . . . . 61 ARG HB3 . 19181 1 370 . 1 1 61 61 ARG HG2 H 1 1.535 0.02 . 1 . . . . 61 ARG HG2 . 19181 1 371 . 1 1 61 61 ARG HD2 H 1 3.009 0.02 . 1 . . . . 61 ARG HD2 . 19181 1 372 . 1 1 61 61 ARG HD3 H 1 3.009 0.02 . 1 . . . . 61 ARG HD3 . 19181 1 373 . 1 1 61 61 ARG N N 15 117.998 0.3 . 1 . . . . 61 ARG N . 19181 1 374 . 1 1 62 62 ALA H H 1 8.16 0.02 . 1 . . . . 62 ALA H . 19181 1 375 . 1 1 62 62 ALA HA H 1 4.275 0.02 . 1 . . . . 62 ALA HA . 19181 1 376 . 1 1 62 62 ALA HB1 H 1 1.253 0.02 . 1 . . . . 62 ALA HB . 19181 1 377 . 1 1 62 62 ALA HB2 H 1 1.253 0.02 . 1 . . . . 62 ALA HB . 19181 1 378 . 1 1 62 62 ALA HB3 H 1 1.253 0.02 . 1 . . . . 62 ALA HB . 19181 1 379 . 1 1 62 62 ALA N N 15 120.201 0.3 . 1 . . . . 62 ALA N . 19181 1 380 . 1 1 63 63 SER H H 1 7.913 0.02 . 1 . . . . 63 SER H . 19181 1 381 . 1 1 63 63 SER HA H 1 4.303 0.02 . 1 . . . . 63 SER HA . 19181 1 382 . 1 1 63 63 SER HB2 H 1 3.658 0.02 . 1 . . . . 63 SER HB2 . 19181 1 383 . 1 1 63 63 SER HB3 H 1 3.658 0.02 . 1 . . . . 63 SER HB3 . 19181 1 384 . 1 1 63 63 SER N N 15 111.485 0.3 . 1 . . . . 63 SER N . 19181 1 385 . 1 1 64 64 ARG H H 1 8.137 0.02 . 1 . . . . 64 ARG H . 19181 1 386 . 1 1 64 64 ARG HA H 1 4.29 0.02 . 1 . . . . 64 ARG HA . 19181 1 387 . 1 1 64 64 ARG HB2 H 1 1.789 0.02 . 1 . . . . 64 ARG HB2 . 19181 1 388 . 1 1 64 64 ARG HB3 H 1 1.789 0.02 . 1 . . . . 64 ARG HB3 . 19181 1 389 . 1 1 64 64 ARG HG2 H 1 1.602 0.02 . 1 . . . . 64 ARG HG2 . 19181 1 390 . 1 1 64 64 ARG HG3 H 1 1.602 0.02 . 1 . . . . 64 ARG HG3 . 19181 1 391 . 1 1 64 64 ARG HD2 H 1 3.062 0.02 . 1 . . . . 64 ARG HD2 . 19181 1 392 . 1 1 64 64 ARG HD3 H 1 3.062 0.02 . 1 . . . . 64 ARG HD3 . 19181 1 393 . 1 1 64 64 ARG N N 15 119.269 0.3 . 1 . . . . 64 ARG N . 19181 1 394 . 1 1 65 65 GLY H H 1 8.3 0.02 . 1 . . . . 65 GLY H . 19181 1 395 . 1 1 65 65 GLY HA2 H 1 3.798 0.02 . 1 . . . . 65 GLY HA2 . 19181 1 396 . 1 1 65 65 GLY HA3 H 1 3.798 0.02 . 1 . . . . 65 GLY HA3 . 19181 1 397 . 1 1 65 65 GLY N N 15 105.708 0.3 . 1 . . . . 65 GLY N . 19181 1 398 . 1 1 66 66 SER H H 1 8.1 0.02 . 1 . . . . 66 SER H . 19181 1 399 . 1 1 66 66 SER HA H 1 4.328 0.02 . 1 . . . . 66 SER HA . 19181 1 400 . 1 1 66 66 SER HB2 H 1 3.633 0.02 . 1 . . . . 66 SER HB2 . 19181 1 401 . 1 1 66 66 SER HB3 H 1 3.633 0.02 . 1 . . . . 66 SER HB3 . 19181 1 402 . 1 1 66 66 SER N N 15 113.331 0.3 . 1 . . . . 66 SER N . 19181 1 403 . 1 1 67 67 HIS H H 1 8.312 0.02 . 1 . . . . 67 HIS H . 19181 1 404 . 1 1 67 67 HIS HA H 1 4.429 0.02 . 1 . . . . 67 HIS HA . 19181 1 405 . 1 1 67 67 HIS HB2 H 1 2.931 0.02 . 2 . . . . 67 HIS HB2 . 19181 1 406 . 1 1 67 67 HIS HB3 H 1 2.864 0.02 . 2 . . . . 67 HIS HB3 . 19181 1 407 . 1 1 67 67 HIS N N 15 119.073 0.3 . 1 . . . . 67 HIS N . 19181 1 408 . 1 1 68 68 HIS H H 1 8.088 0.02 . 1 . . . . 68 HIS H . 19181 1 409 . 1 1 68 68 HIS HA H 1 4.391 0.02 . 1 . . . . 68 HIS HA . 19181 1 410 . 1 1 68 68 HIS HB2 H 1 2.925 0.02 . 2 . . . . 68 HIS HB2 . 19181 1 411 . 1 1 68 68 HIS HB3 H 1 2.794 0.02 . 2 . . . . 68 HIS HB3 . 19181 1 412 . 1 1 68 68 HIS N N 15 117.228 0.3 . 1 . . . . 68 HIS N . 19181 1 413 . 1 1 69 69 HIS H H 1 8.06 0.02 . 1 . . . . 69 HIS H . 19181 1 414 . 1 1 69 69 HIS HA H 1 4.583 0.02 . 1 . . . . 69 HIS HA . 19181 1 415 . 1 1 69 69 HIS HB2 H 1 3.067 0.02 . 2 . . . . 69 HIS HB2 . 19181 1 416 . 1 1 69 69 HIS HB3 H 1 2.838 0.02 . 2 . . . . 69 HIS HB3 . 19181 1 417 . 1 1 69 69 HIS N N 15 116.384 0.3 . 1 . . . . 69 HIS N . 19181 1 stop_ save_