data_27025 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27025 _Entry.Title ; Ascl1 fragment C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-06 _Entry.Accession_date 2017-02-06 _Entry.Last_release_date 2017-02-06 _Entry.Original_release_date 2017-02-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Fragment C of Ascl1 protein' _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 Lorenzo Baronti . . . . 27025 2 Tomas Hosek . . . . 27025 3 Sergio Gil-Caballero . . . . 27025 4 Hadas Raveh-Amit . . . . 27025 5 Eduardo Calcada . O. . . 27025 6 Isabel Ayala . . . . 27025 7 Andras Dinnyes . . . . 27025 8 Isabella Felli . C. . . 27025 9 Roberta Pierattelli . . . . 27025 10 Bernhard Brutscher . . . . 27025 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27025 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'BioTalentum Ltd.' . 27025 2 . 'Magnetic Resonance Center - University of Florence Italy' . 27025 3 . 'Biotalentum Ltd. - Godollo - Hungary' . 27025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 208 27025 '15N chemical shifts' 67 27025 '1H chemical shifts' 67 27025 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-04-21 . original BMRB . 27025 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27023 'Ascl1 fragment A' 27025 BMRB 27024 'Ascl1 fragment B' 27025 BMRB 27026 'Ascl1 fragment D' 27025 stop_ save_ ############### # Citations # ############### save_Baronti_et_al. _Citation.Sf_category citations _Citation.Sf_framecode Baronti_et_al. _Citation.Entry_ID 27025 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bpj.2017.02.025 _Citation.PubMed_ID 28402879 _Citation.Full_citation . _Citation.Title ; Fragment-Based NMR Study of the Conformational Dynamics in the bHLH Transcription Factor Ascl1' ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 112 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 1366 _Citation.Page_last 1373 _Citation.Year 2017 _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 Lorenzo Baronti . . . . 27025 1 2 Tomas Hosek . . . . 27025 1 3 Sergio Gil-Caballero . . . . 27025 1 4 Hadas Raveh-Amit . . . . 27025 1 5 Eduardo Calcada . O. . . 27025 1 6 Isabel Ayala . . . . 27025 1 7 Andras Dinnyes . . . . 27025 1 8 Isabella Felli . C. . . 27025 1 9 Roberta Pierattelli . . . . 27025 1 10 Bernhard Brutscher . . . . 27025 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Ascl1 27025 1 HASH1 27025 1 IDP 27025 1 'Intrinsically disordered protein' 27025 1 bHLH 27025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27025 _Assembly.ID 1 _Assembly.Name 'Ascl1 trascription factor' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Ascl1 human bHLH transcription factor. Ascl1 was studied by generating different overlapping fragments (A,B,C and D) that represent different functional motifs on the Ascl1 polypeptide chain. Fragment C is composed of a 9 aa tag at the N-terminus followed by residues 114-183 of the full length sequence. ; _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 'Ascl1 trascription factor, Fragment C' 1 $Ascl1_fragment_C A . yes 'partially disordered' no no . . . 27025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ascl1_fragment_C _Entity.Sf_category entity _Entity.Sf_framecode Ascl1_fragment_C _Entity.Entry_ID 27025 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ascl1_fragment_C _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 ; MASHHHHHHQQQPAAVARRN ERERNRVKLVNLGFATLREH VPNGAANKKMSKVETLRSAV EYIRALQQLLDEHDAVSAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-9 represent the artificial affinity tag. Ascl1 fragment C chemical shift assignment start from residue 10 (residue 1 in the assignment file). ; _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment ; Basic Helix-Loop-Helix (bHLH) DNA binding domain of Ascl1. Fragment 114-183 of the full length sequence. ; _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Basic Helix-Loop-Helix (bHLH) DNA binding domain of Ascl1. Fragment 114-183 of the full length sequence.' 27025 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 -8 MET . 27025 1 2 -7 ALA . 27025 1 3 -6 SER . 27025 1 4 -5 HIS . 27025 1 5 -4 HIS . 27025 1 6 -3 HIS . 27025 1 7 -2 HIS . 27025 1 8 -1 HIS . 27025 1 9 0 HIS . 27025 1 10 114 GLN . 27025 1 11 115 GLN . 27025 1 12 116 GLN . 27025 1 13 117 PRO . 27025 1 14 118 ALA . 27025 1 15 119 ALA . 27025 1 16 120 VAL . 27025 1 17 121 ALA . 27025 1 18 122 ARG . 27025 1 19 123 ARG . 27025 1 20 124 ASN . 27025 1 21 125 GLU . 27025 1 22 126 ARG . 27025 1 23 127 GLU . 27025 1 24 128 ARG . 27025 1 25 129 ASN . 27025 1 26 130 ARG . 27025 1 27 131 VAL . 27025 1 28 132 LYS . 27025 1 29 133 LEU . 27025 1 30 134 VAL . 27025 1 31 135 ASN . 27025 1 32 136 LEU . 27025 1 33 137 GLY . 27025 1 34 138 PHE . 27025 1 35 139 ALA . 27025 1 36 140 THR . 27025 1 37 141 LEU . 27025 1 38 142 ARG . 27025 1 39 143 GLU . 27025 1 40 144 HIS . 27025 1 41 145 VAL . 27025 1 42 146 PRO . 27025 1 43 147 ASN . 27025 1 44 148 GLY . 27025 1 45 149 ALA . 27025 1 46 150 ALA . 27025 1 47 151 ASN . 27025 1 48 152 LYS . 27025 1 49 153 LYS . 27025 1 50 154 MET . 27025 1 51 155 SER . 27025 1 52 156 LYS . 27025 1 53 157 VAL . 27025 1 54 158 GLU . 27025 1 55 159 THR . 27025 1 56 160 LEU . 27025 1 57 161 ARG . 27025 1 58 162 SER . 27025 1 59 163 ALA . 27025 1 60 164 VAL . 27025 1 61 165 GLU . 27025 1 62 166 TYR . 27025 1 63 167 ILE . 27025 1 64 168 ARG . 27025 1 65 169 ALA . 27025 1 66 170 LEU . 27025 1 67 171 GLN . 27025 1 68 172 GLN . 27025 1 69 173 LEU . 27025 1 70 174 LEU . 27025 1 71 175 ASP . 27025 1 72 176 GLU . 27025 1 73 177 HIS . 27025 1 74 178 ASP . 27025 1 75 179 ALA . 27025 1 76 180 VAL . 27025 1 77 181 SER . 27025 1 78 182 ALA . 27025 1 79 183 ALA . 27025 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 27025 1 . ALA 2 2 27025 1 . SER 3 3 27025 1 . HIS 4 4 27025 1 . HIS 5 5 27025 1 . HIS 6 6 27025 1 . HIS 7 7 27025 1 . HIS 8 8 27025 1 . HIS 9 9 27025 1 . GLN 10 10 27025 1 . GLN 11 11 27025 1 . GLN 12 12 27025 1 . PRO 13 13 27025 1 . ALA 14 14 27025 1 . ALA 15 15 27025 1 . VAL 16 16 27025 1 . ALA 17 17 27025 1 . ARG 18 18 27025 1 . ARG 19 19 27025 1 . ASN 20 20 27025 1 . GLU 21 21 27025 1 . ARG 22 22 27025 1 . GLU 23 23 27025 1 . ARG 24 24 27025 1 . ASN 25 25 27025 1 . ARG 26 26 27025 1 . VAL 27 27 27025 1 . LYS 28 28 27025 1 . LEU 29 29 27025 1 . VAL 30 30 27025 1 . ASN 31 31 27025 1 . LEU 32 32 27025 1 . GLY 33 33 27025 1 . PHE 34 34 27025 1 . ALA 35 35 27025 1 . THR 36 36 27025 1 . LEU 37 37 27025 1 . ARG 38 38 27025 1 . GLU 39 39 27025 1 . HIS 40 40 27025 1 . VAL 41 41 27025 1 . PRO 42 42 27025 1 . ASN 43 43 27025 1 . GLY 44 44 27025 1 . ALA 45 45 27025 1 . ALA 46 46 27025 1 . ASN 47 47 27025 1 . LYS 48 48 27025 1 . LYS 49 49 27025 1 . MET 50 50 27025 1 . SER 51 51 27025 1 . LYS 52 52 27025 1 . VAL 53 53 27025 1 . GLU 54 54 27025 1 . THR 55 55 27025 1 . LEU 56 56 27025 1 . ARG 57 57 27025 1 . SER 58 58 27025 1 . ALA 59 59 27025 1 . VAL 60 60 27025 1 . GLU 61 61 27025 1 . TYR 62 62 27025 1 . ILE 63 63 27025 1 . ARG 64 64 27025 1 . ALA 65 65 27025 1 . LEU 66 66 27025 1 . GLN 67 67 27025 1 . GLN 68 68 27025 1 . LEU 69 69 27025 1 . LEU 70 70 27025 1 . ASP 71 71 27025 1 . GLU 72 72 27025 1 . HIS 73 73 27025 1 . ASP 74 74 27025 1 . ALA 75 75 27025 1 . VAL 76 76 27025 1 . SER 77 77 27025 1 . ALA 78 78 27025 1 . ALA 79 79 27025 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 27025 _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 $Ascl1_fragment_C . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27025 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 27025 _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 $Ascl1_fragment_C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21a . . . 27025 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27025 _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 'Ascl1 fragment C' '[U-100% 13C; U-100% 15N]' . . 1 $Ascl1_fragment_C . . 250 100 400 uM . . . . 27025 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 27025 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27025 1 4 SDS 'natural abundance' . . . . . . 2 . . mM . . . . 27025 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 27025 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 27025 1 pressure 1 . atm 27025 1 temperature 323 . K 27025 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27025 _Software.ID 1 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27025 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27025 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 27025 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27025 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27025 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 27025 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' _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 27025 _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 . 950 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' . . 27025 1 2 spectrometer_2 Bruker Avance . 850 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' . . 27025 1 3 spectrometer_3 Bruker Avance . 700 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' . . 27025 1 4 spectrometer_4 Bruker Avance . 600 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' . . 27025 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 27025 _Experiment_list.ID 1 _Experiment_list.Details ; A set of 3D BEST-TROSY HCN and HNN spectra were recorded for sequential resonance assignment, complemented by a sequential HADAMAC experiment for amino-acid type identification. ; 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 '3D BEST-TROSY HCNs' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27025 1 2 '3D BEST-TROSY HNNs' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27025 1 3 HADAMAC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27025 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 27025 _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 . . . . . 27025 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27025 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27025 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 27025 _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 ; The reported chemical shift assignment is numbered according to "Baronti_et_al.". All assigned chemical shifts of Ascl1 fragments deposited start from the first biologically relevant aminoacid and do not take into account the artificial tag at the N-terminus (see "Baronti_et_al."). ; _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 '3D BEST-TROSY HCNs' . . . 27025 1 2 '3D BEST-TROSY HNNs' . . . 27025 1 3 HADAMAC . . . 27025 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPNMR . . 27025 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 10 10 GLN C C 13 175.7 . . 1 . . . . 114 GLN C . 27025 1 2 . 1 1 10 10 GLN CA C 13 56.5 . . 1 . . . . 114 GLN CA . 27025 1 3 . 1 1 10 10 GLN CB C 13 29.6 . . 1 . . . . 114 GLN CB . 27025 1 4 . 1 1 11 11 GLN H H 1 8.15 . . 1 . . . . 115 GLN H . 27025 1 5 . 1 1 11 11 GLN C C 13 175.4 . . 1 . . . . 115 GLN C . 27025 1 6 . 1 1 11 11 GLN CA C 13 56.2 . . 1 . . . . 115 GLN CA . 27025 1 7 . 1 1 11 11 GLN CB C 13 29.7 . . 1 . . . . 115 GLN CB . 27025 1 8 . 1 1 11 11 GLN N N 15 120.2 . . 1 . . . . 115 GLN N . 27025 1 9 . 1 1 12 12 GLN H H 1 8.18 . . 1 . . . . 116 GLN H . 27025 1 10 . 1 1 12 12 GLN C C 13 174.1 . . 1 . . . . 116 GLN C . 27025 1 11 . 1 1 12 12 GLN CA C 13 54 . . 1 . . . . 116 GLN CA . 27025 1 12 . 1 1 12 12 GLN CB C 13 29.2 . . 1 . . . . 116 GLN CB . 27025 1 13 . 1 1 12 12 GLN N N 15 121.5 . . 1 . . . . 116 GLN N . 27025 1 14 . 1 1 13 13 PRO C C 13 177 . . 1 . . . . 117 PRO C . 27025 1 15 . 1 1 13 13 PRO CA C 13 64 . . 1 . . . . 117 PRO CA . 27025 1 16 . 1 1 13 13 PRO CB C 13 32.1 . . 1 . . . . 117 PRO CB . 27025 1 17 . 1 1 14 14 ALA H H 1 8.23 . . 1 . . . . 118 ALA H . 27025 1 18 . 1 1 14 14 ALA C C 13 177.9 . . 1 . . . . 118 ALA C . 27025 1 19 . 1 1 14 14 ALA CA C 13 53.5 . . 1 . . . . 118 ALA CA . 27025 1 20 . 1 1 14 14 ALA CB C 13 19.2 . . 1 . . . . 118 ALA CB . 27025 1 21 . 1 1 14 14 ALA N N 15 123.3 . . 1 . . . . 118 ALA N . 27025 1 22 . 1 1 15 15 ALA H H 1 7.91 . . 1 . . . . 119 ALA H . 27025 1 23 . 1 1 15 15 ALA C C 13 178.2 . . 1 . . . . 119 ALA C . 27025 1 24 . 1 1 15 15 ALA CA C 13 53.7 . . 1 . . . . 119 ALA CA . 27025 1 25 . 1 1 15 15 ALA CB C 13 19.3 . . 1 . . . . 119 ALA CB . 27025 1 26 . 1 1 15 15 ALA N N 15 121.1 . . 1 . . . . 119 ALA N . 27025 1 27 . 1 1 16 16 VAL H H 1 7.54 . . 1 . . . . 120 VAL H . 27025 1 28 . 1 1 16 16 VAL C C 13 176.2 . . 1 . . . . 120 VAL C . 27025 1 29 . 1 1 16 16 VAL CA C 13 63.3 . . 1 . . . . 120 VAL CA . 27025 1 30 . 1 1 16 16 VAL CB C 13 32.5 . . 1 . . . . 120 VAL CB . 27025 1 31 . 1 1 16 16 VAL N N 15 116.8 . . 1 . . . . 120 VAL N . 27025 1 32 . 1 1 17 17 ALA H H 1 7.81 . . 1 . . . . 121 ALA H . 27025 1 33 . 1 1 17 17 ALA C C 13 178.1 . . 1 . . . . 121 ALA C . 27025 1 34 . 1 1 17 17 ALA CA C 13 53.3 . . 1 . . . . 121 ALA CA . 27025 1 35 . 1 1 17 17 ALA CB C 13 19.3 . . 1 . . . . 121 ALA CB . 27025 1 36 . 1 1 17 17 ALA N N 15 124.8 . . 1 . . . . 121 ALA N . 27025 1 37 . 1 1 18 18 ARG H H 1 7.84 . . 1 . . . . 122 ARG H . 27025 1 38 . 1 1 18 18 ARG C C 13 177.1 . . 1 . . . . 122 ARG C . 27025 1 39 . 1 1 18 18 ARG CA C 13 56.9 . . 1 . . . . 122 ARG CA . 27025 1 40 . 1 1 18 18 ARG CB C 13 30.6 . . 1 . . . . 122 ARG CB . 27025 1 41 . 1 1 18 18 ARG N N 15 118.1 . . 1 . . . . 122 ARG N . 27025 1 42 . 1 1 19 19 ARG H H 1 7.91 . . 1 . . . . 123 ARG H . 27025 1 43 . 1 1 19 19 ARG C C 13 176.7 . . 1 . . . . 123 ARG C . 27025 1 44 . 1 1 19 19 ARG CA C 13 57.5 . . 1 . . . . 123 ARG CA . 27025 1 45 . 1 1 19 19 ARG CB C 13 30.5 . . 1 . . . . 123 ARG CB . 27025 1 46 . 1 1 19 19 ARG N N 15 120 . . 1 . . . . 123 ARG N . 27025 1 47 . 1 1 20 20 ASN H H 1 8.08 . . 1 . . . . 124 ASN H . 27025 1 48 . 1 1 20 20 ASN C C 13 175.4 . . 1 . . . . 124 ASN C . 27025 1 49 . 1 1 20 20 ASN CA C 13 54.1 . . 1 . . . . 124 ASN CA . 27025 1 50 . 1 1 20 20 ASN CB C 13 39.3 . . 1 . . . . 124 ASN CB . 27025 1 51 . 1 1 20 20 ASN N N 15 117.9 . . 1 . . . . 124 ASN N . 27025 1 52 . 1 1 21 21 GLU H H 1 8.05 . . 1 . . . . 125 GLU H . 27025 1 53 . 1 1 21 21 GLU C C 13 176.1 . . 1 . . . . 125 GLU C . 27025 1 54 . 1 1 21 21 GLU CA C 13 56.8 . . 1 . . . . 125 GLU CA . 27025 1 55 . 1 1 21 21 GLU CB C 13 29.9 . . 1 . . . . 125 GLU CB . 27025 1 56 . 1 1 21 21 GLU N N 15 119.7 . . 1 . . . . 125 GLU N . 27025 1 57 . 1 1 22 22 ARG H H 1 7.79 . . 1 . . . . 126 ARG H . 27025 1 58 . 1 1 22 22 ARG C C 13 176 . . 1 . . . . 126 ARG C . 27025 1 59 . 1 1 22 22 ARG CA C 13 56.2 . . 1 . . . . 126 ARG CA . 27025 1 60 . 1 1 22 22 ARG CB C 13 31.2 . . 1 . . . . 126 ARG CB . 27025 1 61 . 1 1 22 22 ARG N N 15 120.9 . . 1 . . . . 126 ARG N . 27025 1 62 . 1 1 23 23 GLU H H 1 8.3 . . 1 . . . . 127 GLU H . 27025 1 63 . 1 1 23 23 GLU C C 13 176.3 . . 1 . . . . 127 GLU C . 27025 1 64 . 1 1 23 23 GLU CA C 13 56.8 . . 1 . . . . 127 GLU CA . 27025 1 65 . 1 1 23 23 GLU CB C 13 30.2 . . 1 . . . . 127 GLU CB . 27025 1 66 . 1 1 23 23 GLU N N 15 122.5 . . 1 . . . . 127 GLU N . 27025 1 67 . 1 1 24 24 ARG H H 1 8.12 . . 1 . . . . 128 ARG H . 27025 1 68 . 1 1 24 24 ARG C C 13 176 . . 1 . . . . 128 ARG C . 27025 1 69 . 1 1 24 24 ARG CA C 13 56.1 . . 1 . . . . 128 ARG CA . 27025 1 70 . 1 1 24 24 ARG CB C 13 30.6 . . 1 . . . . 128 ARG CB . 27025 1 71 . 1 1 24 24 ARG N N 15 121.7 . . 1 . . . . 128 ARG N . 27025 1 72 . 1 1 25 25 ASN H H 1 8.26 . . 1 . . . . 129 ASN H . 27025 1 73 . 1 1 25 25 ASN C C 13 175.3 . . 1 . . . . 129 ASN C . 27025 1 74 . 1 1 25 25 ASN CA C 13 53.8 . . 1 . . . . 129 ASN CA . 27025 1 75 . 1 1 25 25 ASN CB C 13 39.2 . . 1 . . . . 129 ASN CB . 27025 1 76 . 1 1 25 25 ASN N N 15 119.9 . . 1 . . . . 129 ASN N . 27025 1 77 . 1 1 26 26 ARG H H 1 8.06 . . 1 . . . . 130 ARG H . 27025 1 78 . 1 1 26 26 ARG C C 13 176.6 . . 1 . . . . 130 ARG C . 27025 1 79 . 1 1 26 26 ARG CA C 13 57.5 . . 1 . . . . 130 ARG CA . 27025 1 80 . 1 1 26 26 ARG CB C 13 30.7 . . 1 . . . . 130 ARG CB . 27025 1 81 . 1 1 26 26 ARG N N 15 120.9 . . 1 . . . . 130 ARG N . 27025 1 82 . 1 1 27 27 VAL H H 1 7.75 . . 1 . . . . 131 VAL H . 27025 1 83 . 1 1 27 27 VAL C C 13 175.8 . . 1 . . . . 131 VAL C . 27025 1 84 . 1 1 27 27 VAL CA C 13 63.6 . . 1 . . . . 131 VAL CA . 27025 1 85 . 1 1 27 27 VAL CB C 13 32.4 . . 1 . . . . 131 VAL CB . 27025 1 86 . 1 1 27 27 VAL N N 15 119.4 . . 1 . . . . 131 VAL N . 27025 1 87 . 1 1 28 28 LYS H H 1 7.8 . . 1 . . . . 132 LYS H . 27025 1 88 . 1 1 28 28 LYS C C 13 177.4 . . 1 . . . . 132 LYS C . 27025 1 89 . 1 1 28 28 LYS CA C 13 57 . . 1 . . . . 132 LYS CA . 27025 1 90 . 1 1 28 28 LYS CB C 13 32.8 . . 1 . . . . 132 LYS CB . 27025 1 91 . 1 1 28 28 LYS N N 15 122 . . 1 . . . . 132 LYS N . 27025 1 92 . 1 1 29 29 LEU H H 1 8.01 . . 1 . . . . 133 LEU H . 27025 1 93 . 1 1 29 29 LEU C C 13 178 . . 1 . . . . 133 LEU C . 27025 1 94 . 1 1 29 29 LEU CA C 13 57.2 . . 1 . . . . 133 LEU CA . 27025 1 95 . 1 1 29 29 LEU CB C 13 42.2 . . 1 . . . . 133 LEU CB . 27025 1 96 . 1 1 29 29 LEU N N 15 121.7 . . 1 . . . . 133 LEU N . 27025 1 97 . 1 1 30 30 VAL H H 1 7.65 . . 1 . . . . 134 VAL H . 27025 1 98 . 1 1 30 30 VAL C C 13 176.3 . . 1 . . . . 134 VAL C . 27025 1 99 . 1 1 30 30 VAL CA C 13 64.1 . . 1 . . . . 134 VAL CA . 27025 1 100 . 1 1 30 30 VAL CB C 13 32.1 . . 1 . . . . 134 VAL CB . 27025 1 101 . 1 1 30 30 VAL N N 15 115.4 . . 1 . . . . 134 VAL N . 27025 1 102 . 1 1 31 31 ASN H H 1 7.88 . . 1 . . . . 135 ASN H . 27025 1 103 . 1 1 31 31 ASN C C 13 176.1 . . 1 . . . . 135 ASN C . 27025 1 104 . 1 1 31 31 ASN CA C 13 54.7 . . 1 . . . . 135 ASN CA . 27025 1 105 . 1 1 31 31 ASN CB C 13 39 . . 1 . . . . 135 ASN CB . 27025 1 106 . 1 1 31 31 ASN N N 15 118.9 . . 1 . . . . 135 ASN N . 27025 1 107 . 1 1 32 32 LEU H H 1 7.76 . . 1 . . . . 136 LEU H . 27025 1 108 . 1 1 32 32 LEU C C 13 178 . . 1 . . . . 136 LEU C . 27025 1 109 . 1 1 32 32 LEU CA C 13 56.5 . . 1 . . . . 136 LEU CA . 27025 1 110 . 1 1 32 32 LEU CB C 13 42.6 . . 1 . . . . 136 LEU CB . 27025 1 111 . 1 1 32 32 LEU N N 15 121.2 . . 1 . . . . 136 LEU N . 27025 1 112 . 1 1 33 33 GLY H H 1 8.04 . . 1 . . . . 137 GLY H . 27025 1 113 . 1 1 33 33 GLY C C 13 174.6 . . 1 . . . . 137 GLY C . 27025 1 114 . 1 1 33 33 GLY CA C 13 46.4 . . 1 . . . . 137 GLY CA . 27025 1 115 . 1 1 33 33 GLY N N 15 107.8 . . 1 . . . . 137 GLY N . 27025 1 116 . 1 1 34 34 PHE H H 1 8.21 . . 1 . . . . 138 PHE H . 27025 1 117 . 1 1 34 34 PHE C C 13 176.9 . . 1 . . . . 138 PHE C . 27025 1 118 . 1 1 34 34 PHE CA C 13 60.5 . . 1 . . . . 138 PHE CA . 27025 1 119 . 1 1 34 34 PHE CB C 13 39.1 . . 1 . . . . 138 PHE CB . 27025 1 120 . 1 1 34 34 PHE N N 15 120.9 . . 1 . . . . 138 PHE N . 27025 1 121 . 1 1 35 35 ALA H H 1 8.27 . . 1 . . . . 139 ALA H . 27025 1 122 . 1 1 35 35 ALA C C 13 179.7 . . 1 . . . . 139 ALA C . 27025 1 123 . 1 1 35 35 ALA CA C 13 55.2 . . 1 . . . . 139 ALA CA . 27025 1 124 . 1 1 35 35 ALA CB C 13 18.6 . . 1 . . . . 139 ALA CB . 27025 1 125 . 1 1 35 35 ALA N N 15 121.2 . . 1 . . . . 139 ALA N . 27025 1 126 . 1 1 36 36 THR H H 1 7.76 . . 1 . . . . 140 THR H . 27025 1 127 . 1 1 36 36 THR C C 13 176.7 . . 1 . . . . 140 THR C . 27025 1 128 . 1 1 36 36 THR CA C 13 65.2 . . 1 . . . . 140 THR CA . 27025 1 129 . 1 1 36 36 THR CB C 13 69 . . 1 . . . . 140 THR CB . 27025 1 130 . 1 1 36 36 THR N N 15 112.9 . . 1 . . . . 140 THR N . 27025 1 131 . 1 1 37 37 LEU H H 1 7.86 . . 1 . . . . 141 LEU H . 27025 1 132 . 1 1 37 37 LEU C C 13 178.6 . . 1 . . . . 141 LEU C . 27025 1 133 . 1 1 37 37 LEU CA C 13 58.5 . . 1 . . . . 141 LEU CA . 27025 1 134 . 1 1 37 37 LEU CB C 13 42 . . 1 . . . . 141 LEU CB . 27025 1 135 . 1 1 37 37 LEU N N 15 122.8 . . 1 . . . . 141 LEU N . 27025 1 136 . 1 1 38 38 ARG H H 1 8.04 . . 1 . . . . 142 ARG H . 27025 1 137 . 1 1 38 38 ARG C C 13 177.7 . . 1 . . . . 142 ARG C . 27025 1 138 . 1 1 38 38 ARG CA C 13 59.1 . . 1 . . . . 142 ARG CA . 27025 1 139 . 1 1 38 38 ARG CB C 13 30 . . 1 . . . . 142 ARG CB . 27025 1 140 . 1 1 38 38 ARG N N 15 116.9 . . 1 . . . . 142 ARG N . 27025 1 141 . 1 1 39 39 GLU H H 1 7.55 . . 1 . . . . 143 GLU H . 27025 1 142 . 1 1 39 39 GLU C C 13 176.9 . . 1 . . . . 143 GLU C . 27025 1 143 . 1 1 39 39 GLU CA C 13 57.6 . . 1 . . . . 143 GLU CA . 27025 1 144 . 1 1 39 39 GLU CB C 13 29.7 . . 1 . . . . 143 GLU CB . 27025 1 145 . 1 1 39 39 GLU N N 15 116.5 . . 1 . . . . 143 GLU N . 27025 1 146 . 1 1 40 40 HIS H H 1 7.81 . . 1 . . . . 144 HIS H . 27025 1 147 . 1 1 40 40 HIS C C 13 173.6 . . 1 . . . . 144 HIS C . 27025 1 148 . 1 1 40 40 HIS CA C 13 56.1 . . 1 . . . . 144 HIS CA . 27025 1 149 . 1 1 40 40 HIS CB C 13 29.7 . . 1 . . . . 144 HIS CB . 27025 1 150 . 1 1 40 40 HIS N N 15 115.9 . . 1 . . . . 144 HIS N . 27025 1 151 . 1 1 41 41 VAL H H 1 7.44 . . 1 . . . . 145 VAL H . 27025 1 152 . 1 1 41 41 VAL C C 13 174.4 . . 1 . . . . 145 VAL C . 27025 1 153 . 1 1 41 41 VAL CA C 13 61 . . 1 . . . . 145 VAL CA . 27025 1 154 . 1 1 41 41 VAL CB C 13 32.5 . . 1 . . . . 145 VAL CB . 27025 1 155 . 1 1 41 41 VAL N N 15 120.5 . . 1 . . . . 145 VAL N . 27025 1 156 . 1 1 42 42 PRO C C 13 176.6 . . 1 . . . . 146 PRO C . 27025 1 157 . 1 1 42 42 PRO CA C 13 63.6 . . 1 . . . . 146 PRO CA . 27025 1 158 . 1 1 42 42 PRO CB C 13 32.1 . . 1 . . . . 146 PRO CB . 27025 1 159 . 1 1 43 43 ASN H H 1 8.27 . . 1 . . . . 147 ASN H . 27025 1 160 . 1 1 43 43 ASN C C 13 176.3 . . 1 . . . . 147 ASN C . 27025 1 161 . 1 1 43 43 ASN CA C 13 54.1 . . 1 . . . . 147 ASN CA . 27025 1 162 . 1 1 43 43 ASN CB C 13 39.3 . . 1 . . . . 147 ASN CB . 27025 1 163 . 1 1 43 43 ASN N N 15 118.7 . . 1 . . . . 147 ASN N . 27025 1 164 . 1 1 44 44 GLY H H 1 8.24 . . 1 . . . . 148 GLY H . 27025 1 165 . 1 1 44 44 GLY C C 13 174.5 . . 1 . . . . 148 GLY C . 27025 1 166 . 1 1 44 44 GLY CA C 13 46.1 . . 1 . . . . 148 GLY CA . 27025 1 167 . 1 1 44 44 GLY N N 15 109.6 . . 1 . . . . 148 GLY N . 27025 1 168 . 1 1 45 45 ALA H H 1 7.92 . . 1 . . . . 149 ALA H . 27025 1 169 . 1 1 45 45 ALA C C 13 177.8 . . 1 . . . . 149 ALA C . 27025 1 170 . 1 1 45 45 ALA CA C 13 53.6 . . 1 . . . . 149 ALA CA . 27025 1 171 . 1 1 45 45 ALA CB C 13 19.3 . . 1 . . . . 149 ALA CB . 27025 1 172 . 1 1 45 45 ALA N N 15 123.3 . . 1 . . . . 149 ALA N . 27025 1 173 . 1 1 46 46 ALA H H 1 7.98 . . 1 . . . . 150 ALA H . 27025 1 174 . 1 1 46 46 ALA C C 13 177.9 . . 1 . . . . 150 ALA C . 27025 1 175 . 1 1 46 46 ALA CA C 13 53.6 . . 1 . . . . 150 ALA CA . 27025 1 176 . 1 1 46 46 ALA CB C 13 19 . . 1 . . . . 150 ALA CB . 27025 1 177 . 1 1 46 46 ALA N N 15 120.7 . . 1 . . . . 150 ALA N . 27025 1 178 . 1 1 47 47 ASN H H 1 7.98 . . 1 . . . . 151 ASN H . 27025 1 179 . 1 1 47 47 ASN C C 13 175.5 . . 1 . . . . 151 ASN C . 27025 1 180 . 1 1 47 47 ASN CA C 13 53.9 . . 1 . . . . 151 ASN CA . 27025 1 181 . 1 1 47 47 ASN CB C 13 39.1 . . 1 . . . . 151 ASN CB . 27025 1 182 . 1 1 47 47 ASN N N 15 116.4 . . 1 . . . . 151 ASN N . 27025 1 183 . 1 1 48 48 LYS H H 1 7.88 . . 1 . . . . 152 LYS H . 27025 1 184 . 1 1 48 48 LYS C C 13 176.7 . . 1 . . . . 152 LYS C . 27025 1 185 . 1 1 48 48 LYS CA C 13 56.8 . . 1 . . . . 152 LYS CA . 27025 1 186 . 1 1 48 48 LYS CB C 13 32.8 . . 1 . . . . 152 LYS CB . 27025 1 187 . 1 1 48 48 LYS N N 15 120.3 . . 1 . . . . 152 LYS N . 27025 1 188 . 1 1 49 49 LYS H H 1 8.04 . . 1 . . . . 153 LYS H . 27025 1 189 . 1 1 49 49 LYS C C 13 176.9 . . 1 . . . . 153 LYS C . 27025 1 190 . 1 1 49 49 LYS CA C 13 57.1 . . 1 . . . . 153 LYS CA . 27025 1 191 . 1 1 49 49 LYS CB C 13 32.8 . . 1 . . . . 153 LYS CB . 27025 1 192 . 1 1 49 49 LYS N N 15 121 . . 1 . . . . 153 LYS N . 27025 1 193 . 1 1 50 50 MET H H 1 8.1 . . 1 . . . . 154 MET H . 27025 1 194 . 1 1 50 50 MET C C 13 176.8 . . 1 . . . . 154 MET C . 27025 1 195 . 1 1 50 50 MET CA C 13 56.3 . . 1 . . . . 154 MET CA . 27025 1 196 . 1 1 50 50 MET CB C 13 33 . . 1 . . . . 154 MET CB . 27025 1 197 . 1 1 50 50 MET N N 15 119.5 . . 1 . . . . 154 MET N . 27025 1 198 . 1 1 51 51 SER H H 1 8.13 . . 1 . . . . 155 SER H . 27025 1 199 . 1 1 51 51 SER C C 13 176.1 . . 1 . . . . 155 SER C . 27025 1 200 . 1 1 51 51 SER CA C 13 59.6 . . 1 . . . . 155 SER CA . 27025 1 201 . 1 1 51 51 SER CB C 13 63.8 . . 1 . . . . 155 SER CB . 27025 1 202 . 1 1 51 51 SER N N 15 116.2 . . 1 . . . . 155 SER N . 27025 1 203 . 1 1 52 52 LYS H H 1 8.23 . . 1 . . . . 156 LYS H . 27025 1 204 . 1 1 52 52 LYS C C 13 177.9 . . 1 . . . . 156 LYS C . 27025 1 205 . 1 1 52 52 LYS CA C 13 58.8 . . 1 . . . . 156 LYS CA . 27025 1 206 . 1 1 52 52 LYS CB C 13 32.5 . . 1 . . . . 156 LYS CB . 27025 1 207 . 1 1 52 52 LYS N N 15 122.4 . . 1 . . . . 156 LYS N . 27025 1 208 . 1 1 53 53 VAL H H 1 7.72 . . 1 . . . . 157 VAL H . 27025 1 209 . 1 1 53 53 VAL C C 13 177.2 . . 1 . . . . 157 VAL C . 27025 1 210 . 1 1 53 53 VAL CA C 13 65.9 . . 1 . . . . 157 VAL CA . 27025 1 211 . 1 1 53 53 VAL CB C 13 31.7 . . 1 . . . . 157 VAL CB . 27025 1 212 . 1 1 53 53 VAL N N 15 118.3 . . 1 . . . . 157 VAL N . 27025 1 213 . 1 1 54 54 GLU H H 1 7.99 . . 1 . . . . 158 GLU H . 27025 1 214 . 1 1 54 54 GLU C C 13 179.1 . . 1 . . . . 158 GLU C . 27025 1 215 . 1 1 54 54 GLU CA C 13 59.4 . . 1 . . . . 158 GLU CA . 27025 1 216 . 1 1 54 54 GLU CB C 13 29.4 . . 1 . . . . 158 GLU CB . 27025 1 217 . 1 1 54 54 GLU N N 15 120.4 . . 1 . . . . 158 GLU N . 27025 1 218 . 1 1 55 55 THR H H 1 7.89 . . 1 . . . . 159 THR H . 27025 1 219 . 1 1 55 55 THR C C 13 176 . . 1 . . . . 159 THR C . 27025 1 220 . 1 1 55 55 THR CA C 13 66.3 . . 1 . . . . 159 THR CA . 27025 1 221 . 1 1 55 55 THR CB C 13 69 . . 1 . . . . 159 THR CB . 27025 1 222 . 1 1 55 55 THR N N 15 117.2 . . 1 . . . . 159 THR N . 27025 1 223 . 1 1 56 56 LEU H H 1 7.9 . . 1 . . . . 160 LEU H . 27025 1 224 . 1 1 56 56 LEU C C 13 178.2 . . 1 . . . . 160 LEU C . 27025 1 225 . 1 1 56 56 LEU CA C 13 58.1 . . 1 . . . . 160 LEU CA . 27025 1 226 . 1 1 56 56 LEU CB C 13 41.7 . . 1 . . . . 160 LEU CB . 27025 1 227 . 1 1 56 56 LEU N N 15 122.1 . . 1 . . . . 160 LEU N . 27025 1 228 . 1 1 57 57 ARG H H 1 8.24 . . 1 . . . . 161 ARG H . 27025 1 229 . 1 1 57 57 ARG C C 13 178.9 . . 1 . . . . 161 ARG C . 27025 1 230 . 1 1 57 57 ARG CA C 13 59.8 . . 1 . . . . 161 ARG CA . 27025 1 231 . 1 1 57 57 ARG CB C 13 30 . . 1 . . . . 161 ARG CB . 27025 1 232 . 1 1 57 57 ARG N N 15 118 . . 1 . . . . 161 ARG N . 27025 1 233 . 1 1 58 58 SER H H 1 8.04 . . 1 . . . . 162 SER H . 27025 1 234 . 1 1 58 58 SER C C 13 176 . . 1 . . . . 162 SER C . 27025 1 235 . 1 1 58 58 SER CA C 13 61.6 . . 1 . . . . 162 SER CA . 27025 1 236 . 1 1 58 58 SER CB C 13 63.2 . . 1 . . . . 162 SER CB . 27025 1 237 . 1 1 58 58 SER N N 15 115.5 . . 1 . . . . 162 SER N . 27025 1 238 . 1 1 59 59 ALA H H 1 8.13 . . 1 . . . . 163 ALA H . 27025 1 239 . 1 1 59 59 ALA C C 13 179 . . 1 . . . . 163 ALA C . 27025 1 240 . 1 1 59 59 ALA CA C 13 55.5 . . 1 . . . . 163 ALA CA . 27025 1 241 . 1 1 59 59 ALA CB C 13 18.4 . . 1 . . . . 163 ALA CB . 27025 1 242 . 1 1 59 59 ALA N N 15 124.5 . . 1 . . . . 163 ALA N . 27025 1 243 . 1 1 60 60 VAL H H 1 7.97 . . 1 . . . . 164 VAL H . 27025 1 244 . 1 1 60 60 VAL C C 13 177.6 . . 1 . . . . 164 VAL C . 27025 1 245 . 1 1 60 60 VAL CA C 13 66.9 . . 1 . . . . 164 VAL CA . 27025 1 246 . 1 1 60 60 VAL CB C 13 31.8 . . 1 . . . . 164 VAL CB . 27025 1 247 . 1 1 60 60 VAL N N 15 116.9 . . 1 . . . . 164 VAL N . 27025 1 248 . 1 1 61 61 GLU H H 1 7.86 . . 1 . . . . 165 GLU H . 27025 1 249 . 1 1 61 61 GLU C C 13 179.6 . . 1 . . . . 165 GLU C . 27025 1 250 . 1 1 61 61 GLU CA C 13 59.5 . . 1 . . . . 165 GLU CA . 27025 1 251 . 1 1 61 61 GLU CB C 13 29 . . 1 . . . . 165 GLU CB . 27025 1 252 . 1 1 61 61 GLU N N 15 119.1 . . 1 . . . . 165 GLU N . 27025 1 253 . 1 1 62 62 TYR H H 1 7.94 . . 1 . . . . 166 TYR H . 27025 1 254 . 1 1 62 62 TYR C C 13 177.9 . . 1 . . . . 166 TYR C . 27025 1 255 . 1 1 62 62 TYR CA C 13 61.6 . . 1 . . . . 166 TYR CA . 27025 1 256 . 1 1 62 62 TYR CB C 13 38.4 . . 1 . . . . 166 TYR CB . 27025 1 257 . 1 1 62 62 TYR N N 15 120.1 . . 1 . . . . 166 TYR N . 27025 1 258 . 1 1 63 63 ILE H H 1 8.13 . . 1 . . . . 167 ILE H . 27025 1 259 . 1 1 63 63 ILE C C 13 178.1 . . 1 . . . . 167 ILE C . 27025 1 260 . 1 1 63 63 ILE CA C 13 65 . . 1 . . . . 167 ILE CA . 27025 1 261 . 1 1 63 63 ILE CB C 13 37.4 . . 1 . . . . 167 ILE CB . 27025 1 262 . 1 1 63 63 ILE N N 15 120.1 . . 1 . . . . 167 ILE N . 27025 1 263 . 1 1 64 64 ARG H H 1 8.37 . . 1 . . . . 168 ARG H . 27025 1 264 . 1 1 64 64 ARG C C 13 179.2 . . 1 . . . . 168 ARG C . 27025 1 265 . 1 1 64 64 ARG CA C 13 59.5 . . 1 . . . . 168 ARG CA . 27025 1 266 . 1 1 64 64 ARG CB C 13 29.9 . . 1 . . . . 168 ARG CB . 27025 1 267 . 1 1 64 64 ARG N N 15 119.6 . . 1 . . . . 168 ARG N . 27025 1 268 . 1 1 65 65 ALA H H 1 7.83 . . 1 . . . . 169 ALA H . 27025 1 269 . 1 1 65 65 ALA C C 13 180.4 . . 1 . . . . 169 ALA C . 27025 1 270 . 1 1 65 65 ALA CA C 13 55.1 . . 1 . . . . 169 ALA CA . 27025 1 271 . 1 1 65 65 ALA CB C 13 18.2 . . 1 . . . . 169 ALA CB . 27025 1 272 . 1 1 65 65 ALA N N 15 122.4 . . 1 . . . . 169 ALA N . 27025 1 273 . 1 1 66 66 LEU H H 1 8.01 . . 1 . . . . 170 LEU H . 27025 1 274 . 1 1 66 66 LEU C C 13 178.6 . . 1 . . . . 170 LEU C . 27025 1 275 . 1 1 66 66 LEU CA C 13 57.8 . . 1 . . . . 170 LEU CA . 27025 1 276 . 1 1 66 66 LEU CB C 13 41.9 . . 1 . . . . 170 LEU CB . 27025 1 277 . 1 1 66 66 LEU N N 15 120.8 . . 1 . . . . 170 LEU N . 27025 1 278 . 1 1 67 67 GLN H H 1 8.28 . . 1 . . . . 171 GLN H . 27025 1 279 . 1 1 67 67 GLN C C 13 178.2 . . 1 . . . . 171 GLN C . 27025 1 280 . 1 1 67 67 GLN CA C 13 59.5 . . 1 . . . . 171 GLN CA . 27025 1 281 . 1 1 67 67 GLN CB C 13 28.8 . . 1 . . . . 171 GLN CB . 27025 1 282 . 1 1 67 67 GLN N N 15 117.9 . . 1 . . . . 171 GLN N . 27025 1 283 . 1 1 68 68 GLN H H 1 7.72 . . 1 . . . . 172 GLN H . 27025 1 284 . 1 1 68 68 GLN C C 13 178 . . 1 . . . . 172 GLN C . 27025 1 285 . 1 1 68 68 GLN CA C 13 58.5 . . 1 . . . . 172 GLN CA . 27025 1 286 . 1 1 68 68 GLN CB C 13 28.6 . . 1 . . . . 172 GLN CB . 27025 1 287 . 1 1 68 68 GLN N N 15 117.6 . . 1 . . . . 172 GLN N . 27025 1 288 . 1 1 69 69 LEU H H 1 7.78 . . 1 . . . . 173 LEU H . 27025 1 289 . 1 1 69 69 LEU C C 13 179.2 . . 1 . . . . 173 LEU C . 27025 1 290 . 1 1 69 69 LEU CA C 13 57.6 . . 1 . . . . 173 LEU CA . 27025 1 291 . 1 1 69 69 LEU CB C 13 42.5 . . 1 . . . . 173 LEU CB . 27025 1 292 . 1 1 69 69 LEU N N 15 120.9 . . 1 . . . . 173 LEU N . 27025 1 293 . 1 1 70 70 LEU H H 1 7.93 . . 1 . . . . 174 LEU H . 27025 1 294 . 1 1 70 70 LEU C C 13 178.5 . . 1 . . . . 174 LEU C . 27025 1 295 . 1 1 70 70 LEU CA C 13 56.8 . . 1 . . . . 174 LEU CA . 27025 1 296 . 1 1 70 70 LEU CB C 13 41.8 . . 1 . . . . 174 LEU CB . 27025 1 297 . 1 1 70 70 LEU N N 15 119.5 . . 1 . . . . 174 LEU N . 27025 1 298 . 1 1 71 71 ASP H H 1 7.89 . . 1 . . . . 175 ASP H . 27025 1 299 . 1 1 71 71 ASP C C 13 177.3 . . 1 . . . . 175 ASP C . 27025 1 300 . 1 1 71 71 ASP CA C 13 55.7 . . 1 . . . . 175 ASP CA . 27025 1 301 . 1 1 71 71 ASP CB C 13 41.1 . . 1 . . . . 175 ASP CB . 27025 1 302 . 1 1 71 71 ASP N N 15 120 . . 1 . . . . 175 ASP N . 27025 1 303 . 1 1 72 72 GLU H H 1 7.99 . . 1 . . . . 176 GLU H . 27025 1 304 . 1 1 72 72 GLU C C 13 177.1 . . 1 . . . . 176 GLU C . 27025 1 305 . 1 1 72 72 GLU CA C 13 57.4 . . 1 . . . . 176 GLU CA . 27025 1 306 . 1 1 72 72 GLU CB C 13 29.7 . . 1 . . . . 176 GLU CB . 27025 1 307 . 1 1 72 72 GLU N N 15 119.9 . . 1 . . . . 176 GLU N . 27025 1 308 . 1 1 73 73 HIS H H 1 8.1 . . 1 . . . . 177 HIS H . 27025 1 309 . 1 1 73 73 HIS C C 13 174.6 . . 1 . . . . 177 HIS C . 27025 1 310 . 1 1 73 73 HIS CA C 13 56.5 . . 1 . . . . 177 HIS CA . 27025 1 311 . 1 1 73 73 HIS CB C 13 29 . . 1 . . . . 177 HIS CB . 27025 1 312 . 1 1 73 73 HIS N N 15 118.9 . . 1 . . . . 177 HIS N . 27025 1 313 . 1 1 74 74 ASP H H 1 8.21 . . 1 . . . . 178 ASP H . 27025 1 314 . 1 1 74 74 ASP C C 13 175.9 . . 1 . . . . 178 ASP C . 27025 1 315 . 1 1 74 74 ASP CA C 13 54.8 . . 1 . . . . 178 ASP CA . 27025 1 316 . 1 1 74 74 ASP CB C 13 41.2 . . 1 . . . . 178 ASP CB . 27025 1 317 . 1 1 74 74 ASP N N 15 121.3 . . 1 . . . . 178 ASP N . 27025 1 318 . 1 1 75 75 ALA H H 1 8 . . 1 . . . . 179 ALA H . 27025 1 319 . 1 1 75 75 ALA C C 13 178 . . 1 . . . . 179 ALA C . 27025 1 320 . 1 1 75 75 ALA CA C 13 53 . . 1 . . . . 179 ALA CA . 27025 1 321 . 1 1 75 75 ALA CB C 13 19.4 . . 1 . . . . 179 ALA CB . 27025 1 322 . 1 1 75 75 ALA N N 15 124.3 . . 1 . . . . 179 ALA N . 27025 1 323 . 1 1 76 76 VAL H H 1 7.89 . . 1 . . . . 180 VAL H . 27025 1 324 . 1 1 76 76 VAL C C 13 176.4 . . 1 . . . . 180 VAL C . 27025 1 325 . 1 1 76 76 VAL CA C 13 62.7 . . 1 . . . . 180 VAL CA . 27025 1 326 . 1 1 76 76 VAL CB C 13 32.8 . . 1 . . . . 180 VAL CB . 27025 1 327 . 1 1 76 76 VAL N N 15 118.7 . . 1 . . . . 180 VAL N . 27025 1 328 . 1 1 77 77 SER H H 1 8.09 . . 1 . . . . 181 SER H . 27025 1 329 . 1 1 77 77 SER C C 13 174.2 . . 1 . . . . 181 SER C . 27025 1 330 . 1 1 77 77 SER CA C 13 58.4 . . 1 . . . . 181 SER CA . 27025 1 331 . 1 1 77 77 SER CB C 13 64.1 . . 1 . . . . 181 SER CB . 27025 1 332 . 1 1 77 77 SER N N 15 119.1 . . 1 . . . . 181 SER N . 27025 1 333 . 1 1 78 78 ALA H H 1 8.09 . . 1 . . . . 182 ALA H . 27025 1 334 . 1 1 78 78 ALA C C 13 176.3 . . 1 . . . . 182 ALA C . 27025 1 335 . 1 1 78 78 ALA CA C 13 52.5 . . 1 . . . . 182 ALA CA . 27025 1 336 . 1 1 78 78 ALA CB C 13 19.8 . . 1 . . . . 182 ALA CB . 27025 1 337 . 1 1 78 78 ALA N N 15 127.1 . . 1 . . . . 182 ALA N . 27025 1 338 . 1 1 79 79 ALA H H 1 7.74 . . 1 . . . . 183 ALA H . 27025 1 339 . 1 1 79 79 ALA C C 13 182.5 . . 1 . . . . 183 ALA C . 27025 1 340 . 1 1 79 79 ALA CA C 13 53.8 . . 1 . . . . 183 ALA CA . 27025 1 341 . 1 1 79 79 ALA CB C 13 20.3 . . 1 . . . . 183 ALA CB . 27025 1 342 . 1 1 79 79 ALA N N 15 129.2 . . 1 . . . . 183 ALA N . 27025 1 stop_ save_