data_27609 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27609 _Entry.Title ; Sequence-specific 1H, 13C, and 15N backbone assignment of Fibronectin type III 13 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-13 _Entry.Accession_date 2018-09-13 _Entry.Last_release_date 2018-09-14 _Entry.Original_release_date 2018-09-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Xueyin Zhong . . . . 27609 2 Oliver Arnolds . . . . 27609 3 Oktavian Krenczyk . . . . 27609 4 Jana Gajewski . . . . 27609 5 Stefanie Puetz . . . . 27609 6 Christian Herrmann . . . . 27609 7 Raphael Stoll . . . . 27609 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27609 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 230 27609 '15N chemical shifts' 81 27609 '1H chemical shifts' 84 27609 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 . . 2019-01-04 2018-09-13 update BMRB 'update entry citation' 27609 1 . . 2018-10-01 2018-09-13 original author 'original release' 27609 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27610 'FN III 14 module' 27609 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27609 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30260627 _Citation.Full_citation . _Citation.Title ; Structure in solution of fibronectin type III-domain 14 reveals its synergistic heparin binding site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue 42 _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 6045 _Citation.Page_last 6049 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xueyin Zhong . . . . 27609 1 2 Oliver Arnolds . . . . 27609 1 3 Oktavian Krenczyk . . . . 27609 1 4 Jana Gajewski . . . . 27609 1 5 Stefanie Puetz . . . . 27609 1 6 Christian Herrmann . . . . 27609 1 7 Raphael Stoll . . . . 27609 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27609 _Assembly.ID 1 _Assembly.Name 'FN III 13 module' _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 FNIII13 1 $FNIII13 A . yes native no no . . . 27609 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FNIII13 _Entity.Sf_category entity _Entity.Sf_framecode FNIII13 _Entity.Entry_ID 27609 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FNIII13 _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 ; MGHHHHHHAENLYFQGHMLE NVSPPRRARVTDATETTITI SWRTKTETITGFQVDAVPAN GQTPIQRTIKPDVRSYTITG LQPGTDYKIYLYTLNDNARS SPVVIDASTAI ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 111 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . MET . 27609 1 2 . GLY . 27609 1 3 . HIS . 27609 1 4 . HIS . 27609 1 5 . HIS . 27609 1 6 . HIS . 27609 1 7 . HIS . 27609 1 8 . HIS . 27609 1 9 . ALA . 27609 1 10 . GLU . 27609 1 11 . ASN . 27609 1 12 . LEU . 27609 1 13 . TYR . 27609 1 14 . PHE . 27609 1 15 . GLN . 27609 1 16 . GLY . 27609 1 17 . HIS . 27609 1 18 . MET . 27609 1 19 . LEU . 27609 1 20 . GLU . 27609 1 21 . ASN . 27609 1 22 . VAL . 27609 1 23 . SER . 27609 1 24 . PRO . 27609 1 25 . PRO . 27609 1 26 . ARG . 27609 1 27 . ARG . 27609 1 28 . ALA . 27609 1 29 . ARG . 27609 1 30 . VAL . 27609 1 31 . THR . 27609 1 32 . ASP . 27609 1 33 . ALA . 27609 1 34 . THR . 27609 1 35 . GLU . 27609 1 36 . THR . 27609 1 37 . THR . 27609 1 38 . ILE . 27609 1 39 . THR . 27609 1 40 . ILE . 27609 1 41 . SER . 27609 1 42 . TRP . 27609 1 43 . ARG . 27609 1 44 . THR . 27609 1 45 . LYS . 27609 1 46 . THR . 27609 1 47 . GLU . 27609 1 48 . THR . 27609 1 49 . ILE . 27609 1 50 . THR . 27609 1 51 . GLY . 27609 1 52 . PHE . 27609 1 53 . GLN . 27609 1 54 . VAL . 27609 1 55 . ASP . 27609 1 56 . ALA . 27609 1 57 . VAL . 27609 1 58 . PRO . 27609 1 59 . ALA . 27609 1 60 . ASN . 27609 1 61 . GLY . 27609 1 62 . GLN . 27609 1 63 . THR . 27609 1 64 . PRO . 27609 1 65 . ILE . 27609 1 66 . GLN . 27609 1 67 . ARG . 27609 1 68 . THR . 27609 1 69 . ILE . 27609 1 70 . LYS . 27609 1 71 . PRO . 27609 1 72 . ASP . 27609 1 73 . VAL . 27609 1 74 . ARG . 27609 1 75 . SER . 27609 1 76 . TYR . 27609 1 77 . THR . 27609 1 78 . ILE . 27609 1 79 . THR . 27609 1 80 . GLY . 27609 1 81 . LEU . 27609 1 82 . GLN . 27609 1 83 . PRO . 27609 1 84 . GLY . 27609 1 85 . THR . 27609 1 86 . ASP . 27609 1 87 . TYR . 27609 1 88 . LYS . 27609 1 89 . ILE . 27609 1 90 . TYR . 27609 1 91 . LEU . 27609 1 92 . TYR . 27609 1 93 . THR . 27609 1 94 . LEU . 27609 1 95 . ASN . 27609 1 96 . ASP . 27609 1 97 . ASN . 27609 1 98 . ALA . 27609 1 99 . ARG . 27609 1 100 . SER . 27609 1 101 . SER . 27609 1 102 . PRO . 27609 1 103 . VAL . 27609 1 104 . VAL . 27609 1 105 . ILE . 27609 1 106 . ASP . 27609 1 107 . ALA . 27609 1 108 . SER . 27609 1 109 . THR . 27609 1 110 . ALA . 27609 1 111 . ILE . 27609 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 27609 1 . GLY 2 2 27609 1 . HIS 3 3 27609 1 . HIS 4 4 27609 1 . HIS 5 5 27609 1 . HIS 6 6 27609 1 . HIS 7 7 27609 1 . HIS 8 8 27609 1 . ALA 9 9 27609 1 . GLU 10 10 27609 1 . ASN 11 11 27609 1 . LEU 12 12 27609 1 . TYR 13 13 27609 1 . PHE 14 14 27609 1 . GLN 15 15 27609 1 . GLY 16 16 27609 1 . HIS 17 17 27609 1 . MET 18 18 27609 1 . LEU 19 19 27609 1 . GLU 20 20 27609 1 . ASN 21 21 27609 1 . VAL 22 22 27609 1 . SER 23 23 27609 1 . PRO 24 24 27609 1 . PRO 25 25 27609 1 . ARG 26 26 27609 1 . ARG 27 27 27609 1 . ALA 28 28 27609 1 . ARG 29 29 27609 1 . VAL 30 30 27609 1 . THR 31 31 27609 1 . ASP 32 32 27609 1 . ALA 33 33 27609 1 . THR 34 34 27609 1 . GLU 35 35 27609 1 . THR 36 36 27609 1 . THR 37 37 27609 1 . ILE 38 38 27609 1 . THR 39 39 27609 1 . ILE 40 40 27609 1 . SER 41 41 27609 1 . TRP 42 42 27609 1 . ARG 43 43 27609 1 . THR 44 44 27609 1 . LYS 45 45 27609 1 . THR 46 46 27609 1 . GLU 47 47 27609 1 . THR 48 48 27609 1 . ILE 49 49 27609 1 . THR 50 50 27609 1 . GLY 51 51 27609 1 . PHE 52 52 27609 1 . GLN 53 53 27609 1 . VAL 54 54 27609 1 . ASP 55 55 27609 1 . ALA 56 56 27609 1 . VAL 57 57 27609 1 . PRO 58 58 27609 1 . ALA 59 59 27609 1 . ASN 60 60 27609 1 . GLY 61 61 27609 1 . GLN 62 62 27609 1 . THR 63 63 27609 1 . PRO 64 64 27609 1 . ILE 65 65 27609 1 . GLN 66 66 27609 1 . ARG 67 67 27609 1 . THR 68 68 27609 1 . ILE 69 69 27609 1 . LYS 70 70 27609 1 . PRO 71 71 27609 1 . ASP 72 72 27609 1 . VAL 73 73 27609 1 . ARG 74 74 27609 1 . SER 75 75 27609 1 . TYR 76 76 27609 1 . THR 77 77 27609 1 . ILE 78 78 27609 1 . THR 79 79 27609 1 . GLY 80 80 27609 1 . LEU 81 81 27609 1 . GLN 82 82 27609 1 . PRO 83 83 27609 1 . GLY 84 84 27609 1 . THR 85 85 27609 1 . ASP 86 86 27609 1 . TYR 87 87 27609 1 . LYS 88 88 27609 1 . ILE 89 89 27609 1 . TYR 90 90 27609 1 . LEU 91 91 27609 1 . TYR 92 92 27609 1 . THR 93 93 27609 1 . LEU 94 94 27609 1 . ASN 95 95 27609 1 . ASP 96 96 27609 1 . ASN 97 97 27609 1 . ALA 98 98 27609 1 . ARG 99 99 27609 1 . SER 100 100 27609 1 . SER 101 101 27609 1 . PRO 102 102 27609 1 . VAL 103 103 27609 1 . VAL 104 104 27609 1 . ILE 105 105 27609 1 . ASP 106 106 27609 1 . ALA 107 107 27609 1 . SER 108 108 27609 1 . THR 109 109 27609 1 . ALA 110 110 27609 1 . ILE 111 111 27609 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 27609 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FNIII13 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27609 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 27609 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FNIII13 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-19 . . . 27609 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27609 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FNIII13 '[U-13C; U-15N]' . . 1 $FNIII13 . . 1 . . mM . . . . 27609 1 2 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 27609 1 3 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 27609 1 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 27609 1 5 KH2PO4 'natural abundance' . . . . . . 1.4 . . mM . . . . 27609 1 6 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 27609 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 27609 _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' 0.163 . M 27609 1 pH 7.4 . pH 27609 1 pressure 1 . atm 27609 1 temperature 298 . K 27609 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 27609 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27609 1 CCPN . . 27609 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27609 1 processing 27609 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 27609 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27609 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27609 _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 DRX . 600 . . . 27609 1 2 spectrometer_2 Bruker Avance . 700 . . . 27609 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 27609 _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 . . . . . . . . . . . . . . . . . . . . . 27609 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27609 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27609 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27609 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27609 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27609 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27609 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27609 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 27609 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27609 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27609 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27609 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 27609 _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' . . . 27609 1 2 '3D HNCO' . . . 27609 1 3 '3D HNCA' . . . 27609 1 4 '3D HN(CO)CA' . . . 27609 1 5 '3D HNCACB' . . . 27609 1 6 '3D HN(COCA)CB' . . . 27609 1 7 '3D CBCA(CO)NH' . . . 27609 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.Ambiguity_set_ID _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 21 21 ASN C C 13 172.849 . . 1 . . 319 . . 21 ASN C . 27609 1 2 . 1 1 22 22 VAL H H 1 8.005 0.006 . 1 . . 112 . . 22 VAL H . 27609 1 3 . 1 1 22 22 VAL C C 13 174.912 0.021 . 1 . . 392 . . 22 VAL C . 27609 1 4 . 1 1 22 22 VAL CA C 13 61.271 0.015 . 1 . . 203 . . 22 VAL CA . 27609 1 5 . 1 1 22 22 VAL CB C 13 33.255 . . 1 . . 257 . . 22 VAL CB . 27609 1 6 . 1 1 22 22 VAL N N 15 121.809 0.037 . 1 . . 113 . . 22 VAL N . 27609 1 7 . 1 1 23 23 SER H H 1 9.375 0.016 . 1 . . 27 . . 23 SER H . 27609 1 8 . 1 1 23 23 SER C C 13 172.592 . . 1 . . 391 . . 23 SER C . 27609 1 9 . 1 1 23 23 SER CA C 13 58.244 . . 1 . . 219 . . 23 SER CA . 27609 1 10 . 1 1 23 23 SER N N 15 124.953 0.094 . 1 . . 28 . . 23 SER N . 27609 1 11 . 1 1 25 25 PRO C C 13 174.208 . . 1 . . 388 . . 25 PRO C . 27609 1 12 . 1 1 25 25 PRO CA C 13 63.079 0.0 . 1 . . 286 . . 25 PRO CA . 27609 1 13 . 1 1 25 25 PRO CB C 13 32.690 . . 1 . . 287 . . 25 PRO CB . 27609 1 14 . 1 1 26 26 ARG H H 1 8.738 0.002 . 1 . . 154 . . 26 ARG H . 27609 1 15 . 1 1 26 26 ARG C C 13 174.737 0.019 . 1 . . 320 . . 26 ARG C . 27609 1 16 . 1 1 26 26 ARG CA C 13 54.577 0.012 . 1 . . 213 . . 26 ARG CA . 27609 1 17 . 1 1 26 26 ARG CB C 13 33.564 . . 1 . . 264 . . 26 ARG CB . 27609 1 18 . 1 1 26 26 ARG N N 15 117.422 0.052 . 1 . . 155 . . 26 ARG N . 27609 1 19 . 1 1 27 27 ARG H H 1 8.801 0.002 . 1 . . 53 . . 27 ARG H . 27609 1 20 . 1 1 27 27 ARG C C 13 174.767 0.01 . 1 . . 321 . . 27 ARG C . 27609 1 21 . 1 1 27 27 ARG CA C 13 55.944 0.017 . 1 . . 179 . . 27 ARG CA . 27609 1 22 . 1 1 27 27 ARG CB C 13 28.982 . . 1 . . 271 . . 27 ARG CB . 27609 1 23 . 1 1 27 27 ARG N N 15 117.308 0.04 . 1 . . 54 . . 27 ARG N . 27609 1 24 . 1 1 28 28 ALA H H 1 8.289 0.004 . 1 . . 76 . . 28 ALA H . 27609 1 25 . 1 1 28 28 ALA C C 13 178.196 0.002 . 1 . . 322 . . 28 ALA C . 27609 1 26 . 1 1 28 28 ALA CA C 13 51.876 0.007 . 1 . . 188 . . 28 ALA CA . 27609 1 27 . 1 1 28 28 ALA CB C 13 20.280 . . 1 . . 277 . . 28 ALA CB . 27609 1 28 . 1 1 28 28 ALA N N 15 121.266 0.051 . 1 . . 77 . . 28 ALA N . 27609 1 29 . 1 1 29 29 ARG H H 1 9.080 0.003 . 1 . . 96 . . 29 ARG H . 27609 1 30 . 1 1 29 29 ARG C C 13 174.282 0.005 . 1 . . 323 . . 29 ARG C . 27609 1 31 . 1 1 29 29 ARG CA C 13 54.771 0.012 . 1 . . 196 . . 29 ARG CA . 27609 1 32 . 1 1 29 29 ARG CB C 13 33.548 . . 1 . . 316 . . 29 ARG CB . 27609 1 33 . 1 1 29 29 ARG N N 15 119.601 0.088 . 1 . . 97 . . 29 ARG N . 27609 1 34 . 1 1 30 30 VAL H H 1 8.707 0.001 . 1 . . 45 . . 30 VAL H . 27609 1 35 . 1 1 30 30 VAL C C 13 177.423 0.006 . 1 . . 324 . . 30 VAL C . 27609 1 36 . 1 1 30 30 VAL CA C 13 62.498 0.015 . 1 . . 175 . . 30 VAL CA . 27609 1 37 . 1 1 30 30 VAL CB C 13 32.774 . . 1 . . 315 . . 30 VAL CB . 27609 1 38 . 1 1 30 30 VAL N N 15 121.483 0.116 . 1 . . 46 . . 30 VAL N . 27609 1 39 . 1 1 31 31 THR H H 1 9.106 0.002 . 1 . . 152 . . 31 THR H . 27609 1 40 . 1 1 31 31 THR C C 13 174.468 0.009 . 1 . . 325 . . 31 THR C . 27609 1 41 . 1 1 31 31 THR CA C 13 62.060 0.035 . 1 . . 228 . . 31 THR CA . 27609 1 42 . 1 1 31 31 THR CB C 13 68.812 . . 1 . . 279 . . 31 THR CB . 27609 1 43 . 1 1 31 31 THR N N 15 119.158 0.073 . 1 . . 153 . . 31 THR N . 27609 1 44 . 1 1 32 32 ASP H H 1 7.749 0.001 . 1 . . 106 . . 32 ASP H . 27609 1 45 . 1 1 32 32 ASP C C 13 172.846 . . 1 . . 326 . . 32 ASP C . 27609 1 46 . 1 1 32 32 ASP CA C 13 54.704 . . 1 . . 200 . . 32 ASP CA . 27609 1 47 . 1 1 32 32 ASP N N 15 120.243 0.147 . 1 . . 107 . . 32 ASP N . 27609 1 48 . 1 1 33 33 ALA C C 13 176.837 . . 1 . . 327 . . 33 ALA C . 27609 1 49 . 1 1 34 34 THR H H 1 9.034 0.002 . 1 . . 9 . . 34 THR H . 27609 1 50 . 1 1 34 34 THR C C 13 174.609 0.008 . 1 . . 328 . . 34 THR C . 27609 1 51 . 1 1 34 34 THR CA C 13 60.312 0.003 . 1 . . 295 . . 34 THR CA . 27609 1 52 . 1 1 34 34 THR CB C 13 70.936 . . 1 . . 296 . . 34 THR CB . 27609 1 53 . 1 1 34 34 THR N N 15 114.233 0.044 . 1 . . 10 . . 34 THR N . 27609 1 54 . 1 1 35 35 GLU H H 1 9.481 0.004 . 1 . . 19 . . 35 GLU H . 27609 1 55 . 1 1 35 35 GLU C C 13 175.553 . . 1 . . 329 . . 35 GLU C . 27609 1 56 . 1 1 35 35 GLU CA C 13 60.121 0.0 . 1 . . 314 . . 35 GLU CA . 27609 1 57 . 1 1 35 35 GLU N N 15 119.629 0.031 . 1 . . 20 . . 35 GLU N . 27609 1 58 . 1 1 36 36 THR C C 13 174.121 . . 1 . . 331 . . 36 THR C . 27609 1 59 . 1 1 37 37 THR H H 1 7.128 0.003 . 1 . . 127 . . 37 THR H . 27609 1 60 . 1 1 37 37 THR C C 13 172.467 0.001 . 1 . . 330 . . 37 THR C . 27609 1 61 . 1 1 37 37 THR CA C 13 58.962 0.009 . 1 . . 281 . . 37 THR CA . 27609 1 62 . 1 1 37 37 THR CB C 13 72.833 . . 1 . . 282 . . 37 THR CB . 27609 1 63 . 1 1 37 37 THR N N 15 110.823 0.058 . 1 . . 128 . . 37 THR N . 27609 1 64 . 1 1 38 38 ILE H H 1 7.945 0.003 . 1 . . 110 . . 38 ILE H . 27609 1 65 . 1 1 38 38 ILE C C 13 174.666 . . 1 . . 332 . . 38 ILE C . 27609 1 66 . 1 1 38 38 ILE CA C 13 61.603 0.001 . 1 . . 202 . . 38 ILE CA . 27609 1 67 . 1 1 38 38 ILE CB C 13 44.117 . . 1 . . 313 . . 38 ILE CB . 27609 1 68 . 1 1 38 38 ILE N N 15 118.797 0.041 . 1 . . 111 . . 38 ILE N . 27609 1 69 . 1 1 39 39 THR H H 1 9.197 0.003 . 1 . . 142 . . 39 THR H . 27609 1 70 . 1 1 39 39 THR C C 13 173.565 0.01 . 1 . . 333 . . 39 THR C . 27609 1 71 . 1 1 39 39 THR CA C 13 62.148 0.016 . 1 . . 217 . . 39 THR CA . 27609 1 72 . 1 1 39 39 THR CB C 13 70.283 . . 1 . . 275 . . 39 THR CB . 27609 1 73 . 1 1 39 39 THR N N 15 125.431 0.074 . 1 . . 143 . . 39 THR N . 27609 1 74 . 1 1 40 40 ILE H H 1 8.886 0.002 . 1 . . 90 . . 40 ILE H . 27609 1 75 . 1 1 40 40 ILE C C 13 174.197 . . 1 . . 334 . . 40 ILE C . 27609 1 76 . 1 1 40 40 ILE CA C 13 58.555 0.017 . 1 . . 195 . . 40 ILE CA . 27609 1 77 . 1 1 40 40 ILE CB C 13 42.874 . . 1 . . 252 . . 40 ILE CB . 27609 1 78 . 1 1 40 40 ILE N N 15 120.259 0.077 . 1 . . 91 . . 40 ILE N . 27609 1 79 . 1 1 41 41 SER H H 1 9.074 0.003 . 1 . . 11 . . 41 SER H . 27609 1 80 . 1 1 41 41 SER C C 13 172.964 . . 1 . . 335 . . 41 SER C . 27609 1 81 . 1 1 41 41 SER CA C 13 57.082 0.039 . 1 . . 161 . . 41 SER CA . 27609 1 82 . 1 1 41 41 SER CB C 13 66.932 . . 1 . . 280 . . 41 SER CB . 27609 1 83 . 1 1 41 41 SER N N 15 115.152 0.049 . 1 . . 12 . . 41 SER N . 27609 1 84 . 1 1 42 42 TRP H H 1 7.882 0.003 . 1 . . 108 . . 42 TRP H . 27609 1 85 . 1 1 42 42 TRP C C 13 172.756 . . 1 . . 337 . . 42 TRP C . 27609 1 86 . 1 1 42 42 TRP CA C 13 57.874 0.0 . 1 . . 201 . . 42 TRP CA . 27609 1 87 . 1 1 42 42 TRP CB C 13 30.971 . . 1 . . 253 . . 42 TRP CB . 27609 1 88 . 1 1 42 42 TRP N N 15 119.094 0.056 . 1 . . 109 . . 42 TRP N . 27609 1 89 . 1 1 43 43 ARG H H 1 8.901 0.004 . 1 . . 13 . . 43 ARG H . 27609 1 90 . 1 1 43 43 ARG C C 13 175.612 0.004 . 1 . . 336 . . 43 ARG C . 27609 1 91 . 1 1 43 43 ARG CA C 13 53.927 0.012 . 1 . . 185 . . 43 ARG CA . 27609 1 92 . 1 1 43 43 ARG CB C 13 34.514 . . 1 . . 251 . . 43 ARG CB . 27609 1 93 . 1 1 43 43 ARG N N 15 116.031 0.061 . 1 . . 14 . . 43 ARG N . 27609 1 94 . 1 1 44 44 THR H H 1 8.560 0.006 . 1 . . 5 . . 44 THR H . 27609 1 95 . 1 1 44 44 THR C C 13 175.430 . . 1 . . 338 . . 44 THR C . 27609 1 96 . 1 1 44 44 THR CA C 13 60.491 . . 1 . . 159 . . 44 THR CA . 27609 1 97 . 1 1 44 44 THR N N 15 111.030 0.083 . 1 . . 6 . . 44 THR N . 27609 1 98 . 1 1 46 46 THR C C 13 173.455 . . 1 . . 394 . . 46 THR C . 27609 1 99 . 1 1 47 47 GLU H H 1 8.063 0.011 . 1 . . 146 . . 47 GLU H . 27609 1 100 . 1 1 47 47 GLU C C 13 175.433 0.003 . 1 . . 393 . . 47 GLU C . 27609 1 101 . 1 1 47 47 GLU CA C 13 55.465 0.012 . 1 . . 218 . . 47 GLU CA . 27609 1 102 . 1 1 47 47 GLU CB C 13 31.609 . . 1 . . 312 . . 47 GLU CB . 27609 1 103 . 1 1 47 47 GLU N N 15 124.854 0.091 . 1 . . 147 . . 47 GLU N . 27609 1 104 . 1 1 48 48 THR H H 1 8.367 0.007 . 1 . . 61 . . 48 THR H . 27609 1 105 . 1 1 48 48 THR CA C 13 63.949 0.019 . 1 . . 220 . . 48 THR CA . 27609 1 106 . 1 1 48 48 THR CB C 13 68.685 . . 1 . . 311 . . 48 THR CB . 27609 1 107 . 1 1 48 48 THR N N 15 118.351 0.165 . 1 . . 62 . . 48 THR N . 27609 1 108 . 1 1 49 49 ILE H H 1 7.757 0.011 . 1 . . 86 . . 49 ILE H . 27609 1 109 . 1 1 49 49 ILE C C 13 176.380 0.009 . 1 . . 340 . . 49 ILE C . 27609 1 110 . 1 1 49 49 ILE CA C 13 60.632 0.004 . 1 . . 193 . . 49 ILE CA . 27609 1 111 . 1 1 49 49 ILE CB C 13 43.117 . . 1 . . 310 . . 49 ILE CB . 27609 1 112 . 1 1 49 49 ILE N N 15 122.977 0.077 . 1 . . 87 . . 49 ILE N . 27609 1 113 . 1 1 50 50 THR H H 1 9.198 0.003 . 1 . . 3 . . 50 THR H . 27609 1 114 . 1 1 50 50 THR C C 13 174.875 0.015 . 1 . . 339 . . 50 THR C . 27609 1 115 . 1 1 50 50 THR CA C 13 61.888 0.002 . 1 . . 158 . . 50 THR CA . 27609 1 116 . 1 1 50 50 THR CB C 13 69.755 . . 1 . . 250 . . 50 THR CB . 27609 1 117 . 1 1 50 50 THR N N 15 112.209 0.048 . 1 . . 4 . . 50 THR N . 27609 1 118 . 1 1 51 51 GLY H H 1 7.454 0.002 . 1 . . 129 . . 51 GLY H . 27609 1 119 . 1 1 51 51 GLY C C 13 179.241 0.002 . 1 . . 341 . . 51 GLY C . 27609 1 120 . 1 1 51 51 GLY CA C 13 45.073 0.008 . 1 . . 207 . . 51 GLY CA . 27609 1 121 . 1 1 51 51 GLY N N 15 109.558 0.096 . 1 . . 130 . . 51 GLY N . 27609 1 122 . 1 1 52 52 PHE H H 1 8.320 0.002 . 1 . . 55 . . 52 PHE H . 27609 1 123 . 1 1 52 52 PHE CA C 13 56.417 0.015 . 1 . . 180 . . 52 PHE CA . 27609 1 124 . 1 1 52 52 PHE CB C 13 42.248 . . 1 . . 249 . . 52 PHE CB . 27609 1 125 . 1 1 52 52 PHE N N 15 113.426 0.062 . 1 . . 56 . . 52 PHE N . 27609 1 126 . 1 1 53 53 GLN H H 1 8.875 0.003 . 1 . . 41 . . 53 GLN H . 27609 1 127 . 1 1 53 53 GLN C C 13 173.521 0.003 . 1 . . 342 . . 53 GLN C . 27609 1 128 . 1 1 53 53 GLN CA C 13 54.225 0.009 . 1 . . 173 . . 53 GLN CA . 27609 1 129 . 1 1 53 53 GLN CB C 13 32.315 . . 1 . . 248 . . 53 GLN CB . 27609 1 130 . 1 1 53 53 GLN N N 15 122.178 0.058 . 1 . . 42 . . 53 GLN N . 27609 1 131 . 1 1 54 54 VAL H H 1 8.971 0.003 . 1 . . 39 . . 54 VAL H . 27609 1 132 . 1 1 54 54 VAL C C 13 173.190 0.011 . 1 . . 343 . . 54 VAL C . 27609 1 133 . 1 1 54 54 VAL CA C 13 59.451 0.01 . 1 . . 172 . . 54 VAL CA . 27609 1 134 . 1 1 54 54 VAL CB C 13 35.344 . . 1 . . 247 . . 54 VAL CB . 27609 1 135 . 1 1 54 54 VAL N N 15 124.800 0.169 . 1 . . 40 . . 54 VAL N . 27609 1 136 . 1 1 55 55 ASP H H 1 9.280 0.002 . 1 . . 35 . . 55 ASP H . 27609 1 137 . 1 1 55 55 ASP C C 13 174.891 0.006 . 1 . . 344 . . 55 ASP C . 27609 1 138 . 1 1 55 55 ASP CA C 13 52.668 0.001 . 1 . . 170 . . 55 ASP CA . 27609 1 139 . 1 1 55 55 ASP CB C 13 43.487 . . 1 . . 246 . . 55 ASP CB . 27609 1 140 . 1 1 55 55 ASP N N 15 126.770 0.052 . 1 . . 36 . . 55 ASP N . 27609 1 141 . 1 1 56 56 ALA H H 1 9.728 0.005 . 1 . . 31 . . 56 ALA H . 27609 1 142 . 1 1 56 56 ALA C C 13 175.599 0.0 . 1 . . 345 . . 56 ALA C . 27609 1 143 . 1 1 56 56 ALA CA C 13 50.631 0.001 . 1 . . 168 . . 56 ALA CA . 27609 1 144 . 1 1 56 56 ALA CB C 13 19.862 . . 1 . . 245 . . 56 ALA CB . 27609 1 145 . 1 1 56 56 ALA N N 15 126.403 0.036 . 1 . . 32 . . 56 ALA N . 27609 1 146 . 1 1 57 57 VAL H H 1 9.561 0.004 . 1 . . 29 . . 57 VAL H . 27609 1 147 . 1 1 57 57 VAL C C 13 174.852 . . 1 . . 346 . . 57 VAL C . 27609 1 148 . 1 1 57 57 VAL CA C 13 60.163 . . 1 . . 167 . . 57 VAL CA . 27609 1 149 . 1 1 57 57 VAL N N 15 125.874 0.058 . 1 . . 30 . . 57 VAL N . 27609 1 150 . 1 1 58 58 PRO CA C 13 64.519 . . 1 . . 233 . . 58 PRO CA . 27609 1 151 . 1 1 58 58 PRO CB C 13 32.476 . . 1 . . 234 . . 58 PRO CB . 27609 1 152 . 1 1 59 59 ALA H H 1 8.706 0.002 . 1 . . 148 . . 59 ALA H . 27609 1 153 . 1 1 59 59 ALA CA C 13 53.865 0.012 . 1 . . 211 . . 59 ALA CA . 27609 1 154 . 1 1 59 59 ALA CB C 13 19.350 . . 1 . . 244 . . 59 ALA CB . 27609 1 155 . 1 1 59 59 ALA N N 15 117.187 0.046 . 1 . . 149 . . 59 ALA N . 27609 1 156 . 1 1 60 60 ASN H H 1 7.501 0.002 . 1 . . 132 . . 60 ASN H . 27609 1 157 . 1 1 60 60 ASN HD21 H 1 6.885 0.002 . 1 . . 125 . . 60 ASN HD21 . 27609 1 158 . 1 1 60 60 ASN HD22 H 1 7.547 0.002 . 1 . . 131 . . 60 ASN HD22 . 27609 1 159 . 1 1 60 60 ASN C C 13 176.697 0.0 . 1 . . 347 . . 60 ASN C . 27609 1 160 . 1 1 60 60 ASN CA C 13 52.752 0.004 . 1 . . 208 . . 60 ASN CA . 27609 1 161 . 1 1 60 60 ASN CB C 13 38.008 . . 1 . . 243 . . 60 ASN CB . 27609 1 162 . 1 1 60 60 ASN N N 15 112.668 0.089 . 1 . . 133 . . 60 ASN N . 27609 1 163 . 1 1 60 60 ASN ND2 N 15 110.588 0.095 . 1 . . 126 . . 60 ASN ND2 . 27609 1 164 . 1 1 61 61 GLY H H 1 7.799 0.002 . 1 . . 15 . . 61 GLY H . 27609 1 165 . 1 1 61 61 GLY C C 13 174.828 . . 1 . . 348 . . 61 GLY C . 27609 1 166 . 1 1 61 61 GLY CA C 13 45.975 0.039 . 1 . . 162 . . 61 GLY CA . 27609 1 167 . 1 1 61 61 GLY N N 15 106.561 0.049 . 1 . . 16 . . 61 GLY N . 27609 1 168 . 1 1 62 62 GLN H H 1 7.600 0.005 . 1 . . 114 . . 62 GLN H . 27609 1 169 . 1 1 62 62 GLN C C 13 174.878 0.008 . 1 . . 349 . . 62 GLN C . 27609 1 170 . 1 1 62 62 GLN CA C 13 56.133 0.007 . 1 . . 204 . . 62 GLN CA . 27609 1 171 . 1 1 62 62 GLN CB C 13 29.260 . . 1 . . 309 . . 62 GLN CB . 27609 1 172 . 1 1 62 62 GLN N N 15 117.851 0.036 . 1 . . 115 . . 62 GLN N . 27609 1 173 . 1 1 63 63 THR H H 1 7.941 0.004 . 1 . . 120 . . 63 THR H . 27609 1 174 . 1 1 63 63 THR C C 13 172.469 . . 1 . . 350 . . 63 THR C . 27609 1 175 . 1 1 63 63 THR CA C 13 61.675 . . 1 . . 206 . . 63 THR CA . 27609 1 176 . 1 1 63 63 THR N N 15 115.350 0.037 . 1 . . 121 . . 63 THR N . 27609 1 177 . 1 1 64 64 PRO CA C 13 63.070 0.0 . 1 . . 261 . . 64 PRO CA . 27609 1 178 . 1 1 64 64 PRO CB C 13 33.345 . . 1 . . 262 . . 64 PRO CB . 27609 1 179 . 1 1 65 65 ILE H H 1 8.728 0.001 . 1 . . 47 . . 65 ILE H . 27609 1 180 . 1 1 65 65 ILE C C 13 171.182 . . 1 . . 395 . . 65 ILE C . 27609 1 181 . 1 1 65 65 ILE CA C 13 60.996 0.004 . 1 . . 176 . . 65 ILE CA . 27609 1 182 . 1 1 65 65 ILE CB C 13 40.176 . . 1 . . 272 . . 65 ILE CB . 27609 1 183 . 1 1 65 65 ILE N N 15 123.713 0.043 . 1 . . 48 . . 65 ILE N . 27609 1 184 . 1 1 66 66 GLN H H 1 8.741 0.003 . 1 . . 82 . . 66 GLN H . 27609 1 185 . 1 1 66 66 GLN HE21 H 1 6.519 0.005 . 1 . . 122 . . 66 GLN HE21 . 27609 1 186 . 1 1 66 66 GLN HE22 H 1 8.280 0.007 . 1 . . 317 . . 66 GLN HE22 . 27609 1 187 . 1 1 66 66 GLN C C 13 176.209 . . 1 . . 352 . . 66 GLN C . 27609 1 188 . 1 1 66 66 GLN CA C 13 55.189 0.004 . 1 . . 191 . . 66 GLN CA . 27609 1 189 . 1 1 66 66 GLN CB C 13 33.501 . . 1 . . 308 . . 66 GLN CB . 27609 1 190 . 1 1 66 66 GLN N N 15 126.690 0.107 . 1 . . 83 . . 66 GLN N . 27609 1 191 . 1 1 66 66 GLN NE2 N 15 114.397 0.094 . 1 . . 318 . . 66 GLN NE2 . 27609 1 192 . 1 1 67 67 ARG H H 1 9.185 0.002 . 1 . . 297 . . 67 ARG H . 27609 1 193 . 1 1 67 67 ARG C C 13 174.391 0.004 . 1 . . 351 . . 67 ARG C . 27609 1 194 . 1 1 67 67 ARG CA C 13 53.822 0.007 . 1 . . 299 . . 67 ARG CA . 27609 1 195 . 1 1 67 67 ARG CB C 13 34.072 . . 1 . . 260 . . 67 ARG CB . 27609 1 196 . 1 1 67 67 ARG N N 15 123.685 0.053 . 1 . . 298 . . 67 ARG N . 27609 1 197 . 1 1 68 68 THR H H 1 8.572 0.006 . 1 . . 43 . . 68 THR H . 27609 1 198 . 1 1 68 68 THR C C 13 173.867 0.008 . 1 . . 353 . . 68 THR C . 27609 1 199 . 1 1 68 68 THR CA C 13 62.299 0.004 . 1 . . 174 . . 68 THR CA . 27609 1 200 . 1 1 68 68 THR CB C 13 70.093 . . 1 . . 259 . . 68 THR CB . 27609 1 201 . 1 1 68 68 THR N N 15 118.814 0.038 . 1 . . 44 . . 68 THR N . 27609 1 202 . 1 1 69 69 ILE H H 1 9.016 0.002 . 1 . . 37 . . 69 ILE H . 27609 1 203 . 1 1 69 69 ILE C C 13 176.235 . . 1 . . 354 . . 69 ILE C . 27609 1 204 . 1 1 69 69 ILE CA C 13 60.291 0.03 . 1 . . 171 . . 69 ILE CA . 27609 1 205 . 1 1 69 69 ILE CB C 13 41.911 . . 1 . . 291 . . 69 ILE CB . 27609 1 206 . 1 1 69 69 ILE N N 15 125.705 0.056 . 1 . . 38 . . 69 ILE N . 27609 1 207 . 1 1 70 70 LYS H H 1 8.702 0.006 . 1 . . 288 . . 70 LYS H . 27609 1 208 . 1 1 70 70 LYS C C 13 175.199 . . 1 . . 355 . . 70 LYS C . 27609 1 209 . 1 1 70 70 LYS CA C 13 56.178 . . 1 . . 290 . . 70 LYS CA . 27609 1 210 . 1 1 70 70 LYS N N 15 126.516 0.041 . 1 . . 289 . . 70 LYS N . 27609 1 211 . 1 1 71 71 PRO CA C 13 62.392 0.001 . 1 . . 265 . . 71 PRO CA . 27609 1 212 . 1 1 71 71 PRO CB C 13 31.722 . . 1 . . 266 . . 71 PRO CB . 27609 1 213 . 1 1 72 72 ASP H H 1 8.432 0.001 . 1 . . 59 . . 72 ASP H . 27609 1 214 . 1 1 72 72 ASP C C 13 175.727 . . 1 . . 396 . . 72 ASP C . 27609 1 215 . 1 1 72 72 ASP CA C 13 53.834 0.005 . 1 . . 182 . . 72 ASP CA . 27609 1 216 . 1 1 72 72 ASP CB C 13 40.225 . . 1 . . 283 . . 72 ASP CB . 27609 1 217 . 1 1 72 72 ASP N N 15 124.219 0.053 . 1 . . 60 . . 72 ASP N . 27609 1 218 . 1 1 73 73 VAL H H 1 7.222 0.004 . 1 . . 116 . . 73 VAL H . 27609 1 219 . 1 1 73 73 VAL C C 13 176.341 0.004 . 1 . . 356 . . 73 VAL C . 27609 1 220 . 1 1 73 73 VAL CA C 13 61.761 0.007 . 1 . . 156 . . 73 VAL CA . 27609 1 221 . 1 1 73 73 VAL CB C 13 30.701 . . 1 . . 307 . . 73 VAL CB . 27609 1 222 . 1 1 73 73 VAL N N 15 116.777 0.074 . 1 . . 117 . . 73 VAL N . 27609 1 223 . 1 1 74 74 ARG H H 1 8.397 0.009 . 1 . . 92 . . 74 ARG H . 27609 1 224 . 1 1 74 74 ARG C C 13 174.603 0.04 . 1 . . 389 . . 74 ARG C . 27609 1 225 . 1 1 74 74 ARG CA C 13 52.566 0.013 . 1 . . 222 . . 74 ARG CA . 27609 1 226 . 1 1 74 74 ARG CB C 13 33.565 . . 1 . . 306 . . 74 ARG CB . 27609 1 227 . 1 1 74 74 ARG N N 15 120.400 0.079 . 1 . . 93 . . 74 ARG N . 27609 1 228 . 1 1 75 75 SER H H 1 6.848 0.003 . 1 . . 134 . . 75 SER H . 27609 1 229 . 1 1 75 75 SER C C 13 173.269 0.009 . 1 . . 357 . . 75 SER C . 27609 1 230 . 1 1 75 75 SER CA C 13 57.083 0.001 . 1 . . 215 . . 75 SER CA . 27609 1 231 . 1 1 75 75 SER CB C 13 64.976 . . 1 . . 256 . . 75 SER CB . 27609 1 232 . 1 1 75 75 SER N N 15 112.199 0.14 . 1 . . 135 . . 75 SER N . 27609 1 233 . 1 1 76 76 TYR H H 1 9.196 0.003 . 1 . . 25 . . 76 TYR H . 27609 1 234 . 1 1 76 76 TYR C C 13 172.839 0.013 . 1 . . 358 . . 76 TYR C . 27609 1 235 . 1 1 76 76 TYR CA C 13 58.931 0.004 . 1 . . 166 . . 76 TYR CA . 27609 1 236 . 1 1 76 76 TYR CB C 13 43.196 . . 1 . . 273 . . 76 TYR CB . 27609 1 237 . 1 1 76 76 TYR N N 15 123.762 0.033 . 1 . . 26 . . 76 TYR N . 27609 1 238 . 1 1 77 77 THR H H 1 7.863 0.005 . 1 . . 84 . . 77 THR H . 27609 1 239 . 1 1 77 77 THR C C 13 171.721 0.001 . 1 . . 359 . . 77 THR C . 27609 1 240 . 1 1 77 77 THR CA C 13 62.123 0.006 . 1 . . 192 . . 77 THR CA . 27609 1 241 . 1 1 77 77 THR CB C 13 69.454 . . 1 . . 269 . . 77 THR CB . 27609 1 242 . 1 1 77 77 THR N N 15 125.711 0.064 . 1 . . 85 . . 77 THR N . 27609 1 243 . 1 1 78 78 ILE H H 1 9.316 0.001 . 1 . . 74 . . 78 ILE H . 27609 1 244 . 1 1 78 78 ILE C C 13 175.177 0.008 . 1 . . 361 . . 78 ILE C . 27609 1 245 . 1 1 78 78 ILE CA C 13 61.842 . . 1 . . 270 . . 78 ILE CA . 27609 1 246 . 1 1 78 78 ILE N N 15 129.093 0.1 . 1 . . 75 . . 78 ILE N . 27609 1 247 . 1 1 79 79 THR H H 1 7.911 0.007 . 1 . . 118 . . 79 THR H . 27609 1 248 . 1 1 79 79 THR C C 13 174.436 0.003 . 1 . . 360 . . 79 THR C . 27609 1 249 . 1 1 79 79 THR CA C 13 60.001 0.001 . 1 . . 205 . . 79 THR CA . 27609 1 250 . 1 1 79 79 THR CB C 13 70.885 . . 1 . . 232 . . 79 THR CB . 27609 1 251 . 1 1 79 79 THR N N 15 115.967 0.07 . 1 . . 119 . . 79 THR N . 27609 1 252 . 1 1 80 80 GLY H H 1 8.829 0.002 . 1 . . 1 . . 80 GLY H . 27609 1 253 . 1 1 80 80 GLY C C 13 175.458 0.006 . 1 . . 362 . . 80 GLY C . 27609 1 254 . 1 1 80 80 GLY CA C 13 46.002 0.014 . 1 . . 157 . . 80 GLY CA . 27609 1 255 . 1 1 80 80 GLY N N 15 105.485 0.04 . 1 . . 2 . . 80 GLY N . 27609 1 256 . 1 1 81 81 LEU H H 1 8.234 0.003 . 1 . . 66 . . 81 LEU H . 27609 1 257 . 1 1 81 81 LEU C C 13 175.126 0.009 . 1 . . 363 . . 81 LEU C . 27609 1 258 . 1 1 81 81 LEU CA C 13 53.491 0.003 . 1 . . 184 . . 81 LEU CA . 27609 1 259 . 1 1 81 81 LEU CB C 13 48.178 . . 1 . . 267 . . 81 LEU CB . 27609 1 260 . 1 1 81 81 LEU N N 15 118.567 0.037 . 1 . . 67 . . 81 LEU N . 27609 1 261 . 1 1 82 82 GLN H H 1 8.065 0.002 . 1 . . 64 . . 82 GLN H . 27609 1 262 . 1 1 82 82 GLN C C 13 174.184 . . 1 . . 364 . . 82 GLN C . 27609 1 263 . 1 1 82 82 GLN CA C 13 52.815 . . 1 . . 183 . . 82 GLN CA . 27609 1 264 . 1 1 82 82 GLN N N 15 118.178 0.043 . 1 . . 65 . . 82 GLN N . 27609 1 265 . 1 1 83 83 PRO CA C 13 63.454 . . 1 . . 235 . . 83 PRO CA . 27609 1 266 . 1 1 83 83 PRO CB C 13 33.299 . . 1 . . 236 . . 83 PRO CB . 27609 1 267 . 1 1 84 84 GLY H H 1 8.254 0.002 . 1 . . 150 . . 84 GLY H . 27609 1 268 . 1 1 84 84 GLY C C 13 174.638 0.005 . 1 . . 397 . . 84 GLY C . 27609 1 269 . 1 1 84 84 GLY CA C 13 48.254 0.006 . 1 . . 212 . . 84 GLY CA . 27609 1 270 . 1 1 84 84 GLY N N 15 114.165 0.055 . 1 . . 151 . . 84 GLY N . 27609 1 271 . 1 1 85 85 THR H H 1 8.358 0.002 . 1 . . 57 . . 85 THR H . 27609 1 272 . 1 1 85 85 THR C C 13 171.247 0.008 . 1 . . 365 . . 85 THR C . 27609 1 273 . 1 1 85 85 THR CA C 13 62.955 0.005 . 1 . . 181 . . 85 THR CA . 27609 1 274 . 1 1 85 85 THR CB C 13 71.883 . . 1 . . 237 . . 85 THR CB . 27609 1 275 . 1 1 85 85 THR N N 15 116.544 0.028 . 1 . . 58 . . 85 THR N . 27609 1 276 . 1 1 86 86 ASP H H 1 8.208 0.005 . 1 . . 80 . . 86 ASP H . 27609 1 277 . 1 1 86 86 ASP C C 13 174.386 0.009 . 1 . . 366 . . 86 ASP C . 27609 1 278 . 1 1 86 86 ASP CA C 13 54.190 0.004 . 1 . . 190 . . 86 ASP CA . 27609 1 279 . 1 1 86 86 ASP CB C 13 41.356 . . 1 . . 254 . . 86 ASP CB . 27609 1 280 . 1 1 86 86 ASP N N 15 125.092 0.062 . 1 . . 81 . . 86 ASP N . 27609 1 281 . 1 1 87 87 TYR H H 1 9.300 0.004 . 1 . . 21 . . 87 TYR H . 27609 1 282 . 1 1 87 87 TYR C C 13 175.977 . . 1 . . 367 . . 87 TYR C . 27609 1 283 . 1 1 87 87 TYR CA C 13 58.021 0.005 . 1 . . 164 . . 87 TYR CA . 27609 1 284 . 1 1 87 87 TYR CB C 13 43.151 . . 1 . . 268 . . 87 TYR CB . 27609 1 285 . 1 1 87 87 TYR N N 15 119.447 0.084 . 1 . . 22 . . 87 TYR N . 27609 1 286 . 1 1 88 88 LYS H H 1 8.571 0.004 . 1 . . 70 . . 88 LYS H . 27609 1 287 . 1 1 88 88 LYS C C 13 174.919 0.013 . 1 . . 368 . . 88 LYS C . 27609 1 288 . 1 1 88 88 LYS CA C 13 55.823 0.011 . 1 . . 186 . . 88 LYS CA . 27609 1 289 . 1 1 88 88 LYS CB C 13 34.463 . . 1 . . 285 . . 88 LYS CB . 27609 1 290 . 1 1 88 88 LYS N N 15 122.845 0.075 . 1 . . 71 . . 88 LYS N . 27609 1 291 . 1 1 89 89 ILE H H 1 9.235 0.005 . 1 . . 144 . . 89 ILE H . 27609 1 292 . 1 1 89 89 ILE C C 13 173.853 0.004 . 1 . . 369 . . 89 ILE C . 27609 1 293 . 1 1 89 89 ILE CA C 13 59.542 0.011 . 1 . . 210 . . 89 ILE CA . 27609 1 294 . 1 1 89 89 ILE CB C 13 38.502 . . 1 . . 258 . . 89 ILE CB . 27609 1 295 . 1 1 89 89 ILE N N 15 125.656 0.111 . 1 . . 145 . . 89 ILE N . 27609 1 296 . 1 1 90 90 TYR H H 1 9.502 0.004 . 1 . . 33 . . 90 TYR H . 27609 1 297 . 1 1 90 90 TYR C C 13 173.481 0.004 . 1 . . 370 . . 90 TYR C . 27609 1 298 . 1 1 90 90 TYR CA C 13 56.566 0.003 . 1 . . 169 . . 90 TYR CA . 27609 1 299 . 1 1 90 90 TYR CB C 13 40.613 . . 1 . . 263 . . 90 TYR CB . 27609 1 300 . 1 1 90 90 TYR N N 15 127.004 0.05 . 1 . . 34 . . 90 TYR N . 27609 1 301 . 1 1 91 91 LEU H H 1 8.604 0.002 . 1 . . 51 . . 91 LEU H . 27609 1 302 . 1 1 91 91 LEU C C 13 174.327 0.002 . 1 . . 371 . . 91 LEU C . 27609 1 303 . 1 1 91 91 LEU CA C 13 53.347 0.019 . 1 . . 178 . . 91 LEU CA . 27609 1 304 . 1 1 91 91 LEU CB C 13 45.439 . . 1 . . 255 . . 91 LEU CB . 27609 1 305 . 1 1 91 91 LEU N N 15 124.846 0.055 . 1 . . 52 . . 91 LEU N . 27609 1 306 . 1 1 92 92 TYR H H 1 9.128 0.005 . 1 . . 23 . . 92 TYR H . 27609 1 307 . 1 1 92 92 TYR C C 13 176.013 0.004 . 1 . . 372 . . 92 TYR C . 27609 1 308 . 1 1 92 92 TYR CA C 13 55.635 0.008 . 1 . . 165 . . 92 TYR CA . 27609 1 309 . 1 1 92 92 TYR CB C 13 41.614 . . 1 . . 274 . . 92 TYR CB . 27609 1 310 . 1 1 92 92 TYR N N 15 121.409 0.165 . 1 . . 24 . . 92 TYR N . 27609 1 311 . 1 1 93 93 THR H H 1 8.826 0.004 . 1 . . 88 . . 93 THR H . 27609 1 312 . 1 1 93 93 THR C C 13 173.350 . . 1 . . 398 . . 93 THR C . 27609 1 313 . 1 1 93 93 THR CA C 13 62.906 0.01 . 1 . . 194 . . 93 THR CA . 27609 1 314 . 1 1 93 93 THR CB C 13 69.338 . . 1 . . 276 . . 93 THR CB . 27609 1 315 . 1 1 93 93 THR N N 15 120.438 0.054 . 1 . . 89 . . 93 THR N . 27609 1 316 . 1 1 94 94 LEU H H 1 8.273 0.002 . 1 . . 94 . . 94 LEU H . 27609 1 317 . 1 1 94 94 LEU C C 13 175.127 . . 1 . . 373 . . 94 LEU C . 27609 1 318 . 1 1 94 94 LEU CA C 13 53.522 0.001 . 1 . . 214 . . 94 LEU CA . 27609 1 319 . 1 1 94 94 LEU N N 15 124.108 0.085 . 1 . . 95 . . 94 LEU N . 27609 1 320 . 1 1 95 95 ASN H H 1 8.054 0.003 . 1 . . 225 . . 95 ASN H . 27609 1 321 . 1 1 95 95 ASN C C 13 177.017 . . 1 . . 374 . . 95 ASN C . 27609 1 322 . 1 1 95 95 ASN CA C 13 55.749 . . 1 . . 226 . . 95 ASN CA . 27609 1 323 . 1 1 95 95 ASN N N 15 121.924 0.069 . 1 . . 227 . . 95 ASN N . 27609 1 324 . 1 1 97 97 ASN H H 1 8.323 0.007 . 1 . . 68 . . 97 ASN H . 27609 1 325 . 1 1 97 97 ASN HD21 H 1 7.993 0.002 . 1 . . 63 . . 97 ASN HD21 . 27609 1 326 . 1 1 97 97 ASN HD22 H 1 6.700 0.001 . 1 . . 123 . . 97 ASN HD22 . 27609 1 327 . 1 1 97 97 ASN C C 13 174.057 0.006 . 1 . . 375 . . 97 ASN C . 27609 1 328 . 1 1 97 97 ASN CA C 13 54.047 0.018 . 1 . . 300 . . 97 ASN CA . 27609 1 329 . 1 1 97 97 ASN CB C 13 38.693 . . 1 . . 278 . . 97 ASN CB . 27609 1 330 . 1 1 97 97 ASN N N 15 119.724 0.056 . 1 . . 69 . . 97 ASN N . 27609 1 331 . 1 1 97 97 ASN ND2 N 15 112.917 0.07 . 1 . . 124 . . 97 ASN ND2 . 27609 1 332 . 1 1 98 98 ALA H H 1 8.002 0.004 . 1 . . 100 . . 98 ALA H . 27609 1 333 . 1 1 98 98 ALA C C 13 175.658 0.005 . 1 . . 376 . . 98 ALA C . 27609 1 334 . 1 1 98 98 ALA CA C 13 51.489 0.028 . 1 . . 223 . . 98 ALA CA . 27609 1 335 . 1 1 98 98 ALA CB C 13 19.489 . . 1 . . 305 . . 98 ALA CB . 27609 1 336 . 1 1 98 98 ALA N N 15 124.071 0.089 . 1 . . 101 . . 98 ALA N . 27609 1 337 . 1 1 99 99 ARG H H 1 8.452 0.012 . 1 . . 140 . . 99 ARG H . 27609 1 338 . 1 1 99 99 ARG C C 13 175.843 0.004 . 1 . . 377 . . 99 ARG C . 27609 1 339 . 1 1 99 99 ARG CA C 13 54.205 0.003 . 1 . . 224 . . 99 ARG CA . 27609 1 340 . 1 1 99 99 ARG CB C 13 34.982 . . 1 . . 292 . . 99 ARG CB . 27609 1 341 . 1 1 99 99 ARG N N 15 119.886 0.035 . 1 . . 141 . . 99 ARG N . 27609 1 342 . 1 1 100 100 SER H H 1 9.053 0.01 . 1 . . 229 . . 100 SER H . 27609 1 343 . 1 1 100 100 SER C C 13 175.333 . . 1 . . 378 . . 100 SER C . 27609 1 344 . 1 1 100 100 SER CA C 13 58.598 0.018 . 1 . . 163 . . 100 SER CA . 27609 1 345 . 1 1 100 100 SER CB C 13 66.961 . . 1 . . 293 . . 100 SER CB . 27609 1 346 . 1 1 100 100 SER N N 15 119.202 0.026 . 1 . . 230 . . 100 SER N . 27609 1 347 . 1 1 101 101 SER H H 1 8.737 0.004 . 1 . . 17 . . 101 SER H . 27609 1 348 . 1 1 101 101 SER C C 13 173.478 . . 1 . . 380 . . 101 SER C . 27609 1 349 . 1 1 101 101 SER CA C 13 58.470 0.0 . 1 . . 304 . . 101 SER CA . 27609 1 350 . 1 1 101 101 SER N N 15 115.616 0.036 . 1 . . 18 . . 101 SER N . 27609 1 351 . 1 1 102 102 PRO C C 13 177.726 . . 1 . . 390 . . 102 PRO C . 27609 1 352 . 1 1 102 102 PRO CA C 13 62.934 . . 1 . . 284 . . 102 PRO CA . 27609 1 353 . 1 1 103 103 VAL H H 1 8.458 0.004 . 1 . . 138 . . 103 VAL H . 27609 1 354 . 1 1 103 103 VAL C C 13 173.881 0.001 . 1 . . 379 . . 103 VAL C . 27609 1 355 . 1 1 103 103 VAL CA C 13 61.657 0.007 . 1 . . 216 . . 103 VAL CA . 27609 1 356 . 1 1 103 103 VAL CB C 13 33.311 . . 1 . . 302 . . 103 VAL CB . 27609 1 357 . 1 1 103 103 VAL N N 15 119.428 0.08 . 1 . . 139 . . 103 VAL N . 27609 1 358 . 1 1 104 104 VAL H H 1 8.105 0.004 . 1 . . 98 . . 104 VAL H . 27609 1 359 . 1 1 104 104 VAL C C 13 176.160 0.001 . 1 . . 381 . . 104 VAL C . 27609 1 360 . 1 1 104 104 VAL CA C 13 60.938 0.022 . 1 . . 197 . . 104 VAL CA . 27609 1 361 . 1 1 104 104 VAL CB C 13 32.980 . . 1 . . 301 . . 104 VAL CB . 27609 1 362 . 1 1 104 104 VAL N N 15 124.935 0.078 . 1 . . 99 . . 104 VAL N . 27609 1 363 . 1 1 105 105 ILE H H 1 9.351 0.003 . 1 . . 72 . . 105 ILE H . 27609 1 364 . 1 1 105 105 ILE C C 13 174.479 0.008 . 1 . . 382 . . 105 ILE C . 27609 1 365 . 1 1 105 105 ILE CA C 13 59.985 0.024 . 1 . . 187 . . 105 ILE CA . 27609 1 366 . 1 1 105 105 ILE CB C 13 42.343 . . 1 . . 242 . . 105 ILE CB . 27609 1 367 . 1 1 105 105 ILE N N 15 128.828 0.043 . 1 . . 73 . . 105 ILE N . 27609 1 368 . 1 1 106 106 ASP H H 1 8.428 0.005 . 1 . . 78 . . 106 ASP H . 27609 1 369 . 1 1 106 106 ASP C C 13 174.878 0.003 . 1 . . 383 . . 106 ASP C . 27609 1 370 . 1 1 106 106 ASP CA C 13 54.633 0.001 . 1 . . 189 . . 106 ASP CA . 27609 1 371 . 1 1 106 106 ASP CB C 13 42.494 . . 1 . . 241 . . 106 ASP CB . 27609 1 372 . 1 1 106 106 ASP N N 15 126.095 0.085 . 1 . . 79 . . 106 ASP N . 27609 1 373 . 1 1 107 107 ALA H H 1 8.689 0.003 . 1 . . 49 . . 107 ALA H . 27609 1 374 . 1 1 107 107 ALA C C 13 175.281 0.0 . 1 . . 384 . . 107 ALA C . 27609 1 375 . 1 1 107 107 ALA CA C 13 51.653 0.006 . 1 . . 177 . . 107 ALA CA . 27609 1 376 . 1 1 107 107 ALA CB C 13 25.299 . . 1 . . 240 . . 107 ALA CB . 27609 1 377 . 1 1 107 107 ALA N N 15 124.575 0.064 . 1 . . 50 . . 107 ALA N . 27609 1 378 . 1 1 108 108 SER H H 1 8.293 0.005 . 1 . . 136 . . 108 SER H . 27609 1 379 . 1 1 108 108 SER C C 13 174.948 0.001 . 1 . . 385 . . 108 SER C . 27609 1 380 . 1 1 108 108 SER CA C 13 57.479 0.001 . 1 . . 209 . . 108 SER CA . 27609 1 381 . 1 1 108 108 SER CB C 13 65.876 . . 1 . . 239 . . 108 SER CB . 27609 1 382 . 1 1 108 108 SER N N 15 114.238 0.035 . 1 . . 137 . . 108 SER N . 27609 1 383 . 1 1 109 109 THR H H 1 8.922 0.003 . 1 . . 7 . . 109 THR H . 27609 1 384 . 1 1 109 109 THR C C 13 175.567 0.004 . 1 . . 386 . . 109 THR C . 27609 1 385 . 1 1 109 109 THR CA C 13 60.613 0.009 . 1 . . 160 . . 109 THR CA . 27609 1 386 . 1 1 109 109 THR CB C 13 70.315 . . 1 . . 231 . . 109 THR CB . 27609 1 387 . 1 1 109 109 THR N N 15 113.619 0.055 . 1 . . 8 . . 109 THR N . 27609 1 388 . 1 1 110 110 ALA H H 1 7.429 0.001 . 1 . . 102 . . 110 ALA H . 27609 1 389 . 1 1 110 110 ALA C C 13 175.921 0.007 . 1 . . 387 . . 110 ALA C . 27609 1 390 . 1 1 110 110 ALA CA C 13 51.465 0.002 . 1 . . 198 . . 110 ALA CA . 27609 1 391 . 1 1 110 110 ALA CB C 13 19.852 . . 1 . . 238 . . 110 ALA CB . 27609 1 392 . 1 1 110 110 ALA N N 15 123.219 0.063 . 1 . . 103 . . 110 ALA N . 27609 1 393 . 1 1 111 111 ILE H H 1 7.503 0.006 . 1 . . 104 . . 111 ILE H . 27609 1 394 . 1 1 111 111 ILE CA C 13 63.341 . . 1 . . 199 . . 111 ILE CA . 27609 1 395 . 1 1 111 111 ILE N N 15 121.621 0.043 . 1 . . 105 . . 111 ILE N . 27609 1 stop_ save_