data_52561 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52561 _Entry.Title ; 1H/13C chemical shift assignment of alanine methyl groups of Cerebral dopamine neurotrophic factor (C-CDNF, 127-187 aa) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-18 _Entry.Accession_date 2024-07-18 _Entry.Last_release_date 2024-07-18 _Entry.Original_release_date 2024-07-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; 1H/13C chemical shift assignment of alanine methyl groups of Cerebral dopamine neurotrophic factor (CDNF) using the protein construct, C-CDNF, 127-187 aa. ; _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 Klara Jonasson . . . 0009-0006-9262-8031 52561 2 Johan Evenas . . . 0009-0003-6491-9083 52561 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52561 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 52561 '1H chemical shifts' 18 52561 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 . . 2024-07-29 . original BMRB . 52561 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52561 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of CDNF interaction with the UPR regulator GRP78 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature Communications' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Melissa Graewert . . . . 52561 1 2 Maria Volkova . . . . 52561 1 3 Klara Jonasson . . . . 52561 1 4 Juha Maatta . . . . 52561 1 5 Tobias Graewert . . . . 52561 1 6 Samara Mamidi . . . . 52561 1 7 Natalia Kulesskaya . . . . 52561 1 8 Johan Evenas . . . . 52561 1 9 Richard Johnsson . E. . . 52561 1 10 Dmitri Svergun . . . . 52561 1 11 Arnab Bhattacharjee . . . . 52561 1 12 Henri Huttunen . J. . . 52561 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52561 _Assembly.ID 1 _Assembly.Name 'C-CDNF (127-187 aa)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'C-CDNF (127-187 aa)' 1 $entity_1 . . yes native no no . . . 52561 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 32 32 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 52561 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52561 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; KYEKTLDLASVDLRKMRVAE LKQILHSWGEECRACAEKTD YVNLIQELAPKYAATHPKTE L ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 127-187 of CDNF' _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 1 127 LYS . 52561 1 2 128 TYR . 52561 1 3 129 GLU . 52561 1 4 130 LYS . 52561 1 5 131 THR . 52561 1 6 132 LEU . 52561 1 7 133 ASP . 52561 1 8 134 LEU . 52561 1 9 135 ALA . 52561 1 10 136 SER . 52561 1 11 137 VAL . 52561 1 12 138 ASP . 52561 1 13 139 LEU . 52561 1 14 140 ARG . 52561 1 15 141 LYS . 52561 1 16 142 MET . 52561 1 17 143 ARG . 52561 1 18 144 VAL . 52561 1 19 145 ALA . 52561 1 20 146 GLU . 52561 1 21 147 LEU . 52561 1 22 148 LYS . 52561 1 23 149 GLN . 52561 1 24 150 ILE . 52561 1 25 151 LEU . 52561 1 26 152 HIS . 52561 1 27 153 SER . 52561 1 28 154 TRP . 52561 1 29 155 GLY . 52561 1 30 156 GLU . 52561 1 31 157 GLU . 52561 1 32 158 CYS . 52561 1 33 159 ARG . 52561 1 34 160 ALA . 52561 1 35 161 CYS . 52561 1 36 162 ALA . 52561 1 37 163 GLU . 52561 1 38 164 LYS . 52561 1 39 165 THR . 52561 1 40 166 ASP . 52561 1 41 167 TYR . 52561 1 42 168 VAL . 52561 1 43 169 ASN . 52561 1 44 170 LEU . 52561 1 45 171 ILE . 52561 1 46 172 GLN . 52561 1 47 173 GLU . 52561 1 48 174 LEU . 52561 1 49 175 ALA . 52561 1 50 176 PRO . 52561 1 51 177 LYS . 52561 1 52 178 TYR . 52561 1 53 179 ALA . 52561 1 54 180 ALA . 52561 1 55 181 THR . 52561 1 56 182 HIS . 52561 1 57 183 PRO . 52561 1 58 184 LYS . 52561 1 59 185 THR . 52561 1 60 186 GLU . 52561 1 61 187 LEU . 52561 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 52561 1 . TYR 2 2 52561 1 . GLU 3 3 52561 1 . LYS 4 4 52561 1 . THR 5 5 52561 1 . LEU 6 6 52561 1 . ASP 7 7 52561 1 . LEU 8 8 52561 1 . ALA 9 9 52561 1 . SER 10 10 52561 1 . VAL 11 11 52561 1 . ASP 12 12 52561 1 . LEU 13 13 52561 1 . ARG 14 14 52561 1 . LYS 15 15 52561 1 . MET 16 16 52561 1 . ARG 17 17 52561 1 . VAL 18 18 52561 1 . ALA 19 19 52561 1 . GLU 20 20 52561 1 . LEU 21 21 52561 1 . LYS 22 22 52561 1 . GLN 23 23 52561 1 . ILE 24 24 52561 1 . LEU 25 25 52561 1 . HIS 26 26 52561 1 . SER 27 27 52561 1 . TRP 28 28 52561 1 . GLY 29 29 52561 1 . GLU 30 30 52561 1 . GLU 31 31 52561 1 . CYS 32 32 52561 1 . ARG 33 33 52561 1 . ALA 34 34 52561 1 . CYS 35 35 52561 1 . ALA 36 36 52561 1 . GLU 37 37 52561 1 . LYS 38 38 52561 1 . THR 39 39 52561 1 . ASP 40 40 52561 1 . TYR 41 41 52561 1 . VAL 42 42 52561 1 . ASN 43 43 52561 1 . LEU 44 44 52561 1 . ILE 45 45 52561 1 . GLN 46 46 52561 1 . GLU 47 47 52561 1 . LEU 48 48 52561 1 . ALA 49 49 52561 1 . PRO 50 50 52561 1 . LYS 51 51 52561 1 . TYR 52 52 52561 1 . ALA 53 53 52561 1 . ALA 54 54 52561 1 . THR 55 55 52561 1 . HIS 56 56 52561 1 . PRO 57 57 52561 1 . LYS 58 58 52561 1 . THR 59 59 52561 1 . GLU 60 60 52561 1 . LEU 61 61 52561 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52561 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52561 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52561 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Solid-phase peptide synthesis' 52561 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52561 _Sample.ID 1 _Sample.Name 'Peptide C-CDNF (127-187 aa) with six 13C/15N-labeled alanine residues' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The peptide C-CDNF (127-187 aa) produced at natural abundance except for uniformly 13C/15N-labelled isotope labelled alanine residues. (A135, A145, A162, A175, A179 and A180). A stock solution of the 13C3/15N-Ala labelled C-CDNF was prepared by mixing the material (2.446 mg, 0.317 umol) with PBS pH 7.2 (900 mL), D2O (94 mL) and DSS (10 mM in D2O, 6 mL). The solution was kept at 5 degC prior to the titration. The prepared C-CDNF stock solution (56.6 mL) was diluted with additional PBS pH 7.2 and D2O 9:1 (143.5 mL) and transferred to a 3 mm NMR tube. ; _Sample.Aggregate_sample_number 1 _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 'C-CDNF (127-187 aa)' 'natural abundance except 13C/15N-labeled alanine' . . 1 $entity_1 . . 0.09 . . mM . . . . 52561 1 2 D2O 99.8% . . . . . . 55 . . M . . . . 52561 1 3 DSS 'natural abundance' . . . . . . 17 . . uM . . . . 52561 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 52561 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample 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' 50 . mM 52561 1 pH 7.2 . pH 52561 1 pressure 1 . atm 52561 1 temperature 298 . K 52561 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52561 _Software.ID 1 _Software.Type . _Software.Name MestReNova _Software.Version 15.0.0-34764 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Prcosessing, data analysis and assignment' . 52561 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52561 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '500 MHz Varian Inova spectrometer' _NMR_spectrometer.Details '3 mm 1H/13C/15N triple-probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52561 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52561 1 2 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52561 1 3 '2D 1H-15N HSQC' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52561 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52561 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 internal indirect 0.251449530 . . . . . 52561 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52561 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52561 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Alanine methyl shifts of C-CDNF (127-187 aa)' _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 $chem_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 2 '2D 1H-13C HSQC aliphatic' . . . 52561 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 $software_1 . . 52561 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 9 9 ALA HB1 H 1 1.48 . . 1 . . . . . 135 ALA HB# . 52561 1 2 . 1 . 1 9 9 ALA HB2 H 1 1.48 . . 1 . . . . . 135 ALA HB# . 52561 1 3 . 1 . 1 9 9 ALA HB3 H 1 1.48 . . 1 . . . . . 135 ALA HB# . 52561 1 4 . 1 . 1 9 9 ALA CB C 13 18.7 . . 1 . . . . . 135 ALA CB . 52561 1 5 . 1 . 1 19 19 ALA HB1 H 1 1.34 . . 1 . . . . . 145 ALA HB# . 52561 1 6 . 1 . 1 19 19 ALA HB2 H 1 1.34 . . 1 . . . . . 145 ALA HB# . 52561 1 7 . 1 . 1 19 19 ALA HB3 H 1 1.34 . . 1 . . . . . 145 ALA HB# . 52561 1 8 . 1 . 1 19 19 ALA CB C 13 18.5 . . 1 . . . . . 145 ALA CB . 52561 1 9 . 1 . 1 36 36 ALA HB1 H 1 1.47 . . 1 . . . . . 162 ALA HB# . 52561 1 10 . 1 . 1 36 36 ALA HB2 H 1 1.47 . . 1 . . . . . 162 ALA HB# . 52561 1 11 . 1 . 1 36 36 ALA HB3 H 1 1.47 . . 1 . . . . . 162 ALA HB# . 52561 1 12 . 1 . 1 36 36 ALA CB C 13 21.7 . . 1 . . . . . 162 ALA CB . 52561 1 13 . 1 . 1 49 49 ALA HB1 H 1 1.68 . . 1 . . . . . 175 ALA HB# . 52561 1 14 . 1 . 1 49 49 ALA HB2 H 1 1.68 . . 1 . . . . . 175 ALA HB# . 52561 1 15 . 1 . 1 49 49 ALA HB3 H 1 1.68 . . 1 . . . . . 175 ALA HB# . 52561 1 16 . 1 . 1 49 49 ALA CB C 13 16.2 . . 1 . . . . . 175 ALA CB . 52561 1 17 . 1 . 1 53 53 ALA HB1 H 1 1.47 . . 1 . . . . . 179 ALA HB# . 52561 1 18 . 1 . 1 53 53 ALA HB2 H 1 1.47 . . 1 . . . . . 179 ALA HB# . 52561 1 19 . 1 . 1 53 53 ALA HB3 H 1 1.47 . . 1 . . . . . 179 ALA HB# . 52561 1 20 . 1 . 1 53 53 ALA CB C 13 19.2 . . 1 . . . . . 179 ALA CB . 52561 1 21 . 1 . 1 54 54 ALA HB1 H 1 1.39 . . 1 . . . . . 180 ALA HB# . 52561 1 22 . 1 . 1 54 54 ALA HB2 H 1 1.39 . . 1 . . . . . 180 ALA HB# . 52561 1 23 . 1 . 1 54 54 ALA HB3 H 1 1.39 . . 1 . . . . . 180 ALA HB# . 52561 1 24 . 1 . 1 54 54 ALA CB C 13 19.2 . . 1 . . . . . 180 ALA CB . 52561 1 stop_ save_