data_17195 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17195 _Entry.Title ; Backbone assignments for the UBA Domain of E2-25K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-15 _Entry.Accession_date 2010-09-15 _Entry.Last_release_date 2011-03-24 _Entry.Original_release_date 2011-03-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Randall Wilson . C. . 17195 2 Stephen Edmondson . P. . 17195 3 Justin Flatt . W. . 17195 4 Pamela Twigg . D. . 17195 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory for Structural Biology, University of Alabama Huntsville' . 17195 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17195 RDCs 1 17195 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 155 17195 '15N chemical shifts' 50 17195 '1H chemical shifts' 50 17195 'residual dipolar couplings' 37 17195 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-03-24 2010-09-15 original author . 17195 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17362 'E2-25K monomer' 17195 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17195 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21281599 _Citation.Full_citation . _Citation.Title 'The E2-25K ubiquitin-associated (UBA) domain aids in polyubiquitin chain synthesis and linkage specificity' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 405 _Citation.Journal_issue 4 _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 662 _Citation.Page_last 666 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Randall Wilson . C. . 17195 1 2 Stephen Edmondson . P. . 17195 1 3 Justin Flatt . W. . 17195 1 4 Kimberli Helms . C. . 17195 1 5 Pamela Twigg . D. . 17195 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID E2-25K 17195 1 'UBA domain' 17195 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17195 _Assembly.ID 1 _Assembly.Name 'UBA monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 . _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 'UBA monomer' 1 $E2-25K_UBA_domain A . yes native no no . . . 17195 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_E2-25K_UBA_domain _Entity.Sf_category entity _Entity.Sf_framecode E2-25K_UBA_domain _Entity.Entry_ID 17195 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name E2-25K_UBA_domain _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 ; MGSSHHHHHHSSGLVPEGSH MASGAPVSSPEYTKKIENLC AMGFDRNAVIVALSSKSWDV ETATELLLSN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-23 represent a non-native affinity tag and residues 24-70 represent residues 154-200 of E2-25K' _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 3E46 . . . . . . . . . . . . . . . . 17195 1 . . PDB 3F92 . . . . . . . . . . . . . . . . 17195 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ubiquitin binding' 17195 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 -23 MET . 17195 1 2 -22 GLY . 17195 1 3 -21 SER . 17195 1 4 -20 SER . 17195 1 5 -19 HIS . 17195 1 6 -18 HIS . 17195 1 7 -17 HIS . 17195 1 8 -16 HIS . 17195 1 9 -15 HIS . 17195 1 10 -14 HIS . 17195 1 11 -13 SER . 17195 1 12 -12 SER . 17195 1 13 -11 GLY . 17195 1 14 -10 LEU . 17195 1 15 -9 VAL . 17195 1 16 -8 PRO . 17195 1 17 -7 GLU . 17195 1 18 -6 GLY . 17195 1 19 -5 SER . 17195 1 20 -4 HIS . 17195 1 21 -3 MET . 17195 1 22 -2 ALA . 17195 1 23 -1 SER . 17195 1 24 154 GLY . 17195 1 25 155 ALA . 17195 1 26 156 PRO . 17195 1 27 157 VAL . 17195 1 28 158 SER . 17195 1 29 159 SER . 17195 1 30 160 PRO . 17195 1 31 161 GLU . 17195 1 32 162 TYR . 17195 1 33 163 THR . 17195 1 34 164 LYS . 17195 1 35 165 LYS . 17195 1 36 166 ILE . 17195 1 37 167 GLU . 17195 1 38 168 ASN . 17195 1 39 169 LEU . 17195 1 40 170 CYS . 17195 1 41 171 ALA . 17195 1 42 172 MET . 17195 1 43 173 GLY . 17195 1 44 174 PHE . 17195 1 45 175 ASP . 17195 1 46 176 ARG . 17195 1 47 177 ASN . 17195 1 48 178 ALA . 17195 1 49 179 VAL . 17195 1 50 180 ILE . 17195 1 51 181 VAL . 17195 1 52 182 ALA . 17195 1 53 183 LEU . 17195 1 54 184 SER . 17195 1 55 185 SER . 17195 1 56 186 LYS . 17195 1 57 187 SER . 17195 1 58 188 TRP . 17195 1 59 189 ASP . 17195 1 60 190 VAL . 17195 1 61 191 GLU . 17195 1 62 192 THR . 17195 1 63 193 ALA . 17195 1 64 194 THR . 17195 1 65 195 GLU . 17195 1 66 196 LEU . 17195 1 67 197 LEU . 17195 1 68 198 LEU . 17195 1 69 199 SER . 17195 1 70 200 ASN . 17195 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 17195 1 . GLY 2 2 17195 1 . SER 3 3 17195 1 . SER 4 4 17195 1 . HIS 5 5 17195 1 . HIS 6 6 17195 1 . HIS 7 7 17195 1 . HIS 8 8 17195 1 . HIS 9 9 17195 1 . HIS 10 10 17195 1 . SER 11 11 17195 1 . SER 12 12 17195 1 . GLY 13 13 17195 1 . LEU 14 14 17195 1 . VAL 15 15 17195 1 . PRO 16 16 17195 1 . GLU 17 17 17195 1 . GLY 18 18 17195 1 . SER 19 19 17195 1 . HIS 20 20 17195 1 . MET 21 21 17195 1 . ALA 22 22 17195 1 . SER 23 23 17195 1 . GLY 24 24 17195 1 . ALA 25 25 17195 1 . PRO 26 26 17195 1 . VAL 27 27 17195 1 . SER 28 28 17195 1 . SER 29 29 17195 1 . PRO 30 30 17195 1 . GLU 31 31 17195 1 . TYR 32 32 17195 1 . THR 33 33 17195 1 . LYS 34 34 17195 1 . LYS 35 35 17195 1 . ILE 36 36 17195 1 . GLU 37 37 17195 1 . ASN 38 38 17195 1 . LEU 39 39 17195 1 . CYS 40 40 17195 1 . ALA 41 41 17195 1 . MET 42 42 17195 1 . GLY 43 43 17195 1 . PHE 44 44 17195 1 . ASP 45 45 17195 1 . ARG 46 46 17195 1 . ASN 47 47 17195 1 . ALA 48 48 17195 1 . VAL 49 49 17195 1 . ILE 50 50 17195 1 . VAL 51 51 17195 1 . ALA 52 52 17195 1 . LEU 53 53 17195 1 . SER 54 54 17195 1 . SER 55 55 17195 1 . LYS 56 56 17195 1 . SER 57 57 17195 1 . TRP 58 58 17195 1 . ASP 59 59 17195 1 . VAL 60 60 17195 1 . GLU 61 61 17195 1 . THR 62 62 17195 1 . ALA 63 63 17195 1 . THR 64 64 17195 1 . GLU 65 65 17195 1 . LEU 66 66 17195 1 . LEU 67 67 17195 1 . LEU 68 68 17195 1 . SER 69 69 17195 1 . ASN 70 70 17195 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 17195 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $E2-25K_UBA_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17195 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 17195 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $E2-25K_UBA_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28b . . . . . . 17195 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17195 _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 'E2-25K UBA domain' '[U-100% 13C; U-100% 15N]' . . 1 $E2-25K_UBA_domain . . 1.4 . . mM . . . . 17195 1 2 DSS 'natural abundance' . . . . . . 0.12 . . mM . . . . 17195 1 3 'sodium azide' 'natural abundance' . . . . . . 0.9 . . '% v/v' . . . . 17195 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17195 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17195 1 6 beta-mercaptoethanol 'natural abundance' . . . . . . 0.1 . . mM . . . . 17195 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17195 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17195 1 stop_ save_ save_RDC_sample _Sample.Sf_category sample _Sample.Sf_framecode RDC_sample _Sample.Entry_ID 17195 _Sample.ID 2 _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 'E2-25K UBA domain' '[U-100% 15N]' . . 1 $E2-25K_UBA_domain . . 0.98 . . mM . . . . 17195 2 2 DSS 'natural abundance' . . . . . . 0.12 . . mM . . . . 17195 2 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17195 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17195 2 5 beta-mercaptoethanol 'natural abundance' . . . . . . 0.1 . . mM . . . . 17195 2 6 'n-dodecyl hexa(ethylene glycol)' 'natural abundance' . . . . . . 5 . . % . . . . 17195 2 7 n-hexanol 'natural abundance' . . . . . . 5 . . % . . . . 17195 2 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17195 2 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17195 2 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 17195 _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 7 . pH 17195 1 pressure 1 . atm 17195 1 temperature 273 . K 17195 1 stop_ save_ save_RDC_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode RDC_conditions _Sample_condition_list.Entry_ID 17195 _Sample_condition_list.ID 2 _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 7 . pH 17195 2 pressure 1 . atm 17195 2 temperature 273 . K 17195 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17195 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17195 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17195 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17195 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17195 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17195 2 'peak picking' 17195 2 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17195 _Software.ID 3 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17195 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17195 3 stop_ save_ save_MODULE _Software.Sf_category software _Software.Sf_framecode MODULE _Software.Entry_ID 17195 _Software.ID 4 _Software.Name Module _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Dosset, P., Hus, J. C., Marion, D., and Blackledge, M' . . 17195 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17195 4 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 17195 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17195 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 . . . 17195 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 17195 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17195 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17195 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17195 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17195 1 5 '2D Nhsqc-ipap' no . . . . . . . . . . 2 $RDC_sample isotropic . . 2 $RDC_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17195 1 6 '2D NHSC S3' no . . . . . . . . . . 2 $RDC_sample isotropic . . 2 $RDC_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17195 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 17195 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17195 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17195 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17195 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 17195 _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' . . . 17195 1 2 '3D HNCO' . . . 17195 1 3 '3D HNCACB' . . . 17195 1 4 '3D CBCA(CO)NH' . . . 17195 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 17195 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 7 7 HIS C C 13 176.865 0.06 . 1 . . . . -17 H C . 17195 1 2 . 1 1 12 12 SER C C 13 174.150 0.06 . 1 . . . . -12 S C . 17195 1 3 . 1 1 12 12 SER CA C 13 58.741 0.25 . 1 . . . . -12 S CA . 17195 1 4 . 1 1 12 12 SER CB C 13 63.874 0.25 . 1 . . . . -12 S CB . 17195 1 5 . 1 1 13 13 GLY H H 1 8.392 0.01 . 1 . . . . -11 G HN . 17195 1 6 . 1 1 13 13 GLY C C 13 173.845 0.06 . 1 . . . . -11 G C . 17195 1 7 . 1 1 13 13 GLY CA C 13 45.309 0.25 . 1 . . . . -11 G CA . 17195 1 8 . 1 1 13 13 GLY N N 15 110.558 0.06 . 1 . . . . -11 G N . 17195 1 9 . 1 1 14 14 LEU H H 1 8.048 0.01 . 1 . . . . -10 L HN . 17195 1 10 . 1 1 14 14 LEU C C 13 177.059 0.06 . 1 . . . . -10 L C . 17195 1 11 . 1 1 14 14 LEU CA C 13 55.165 0.25 . 1 . . . . -10 L CA . 17195 1 12 . 1 1 14 14 LEU CB C 13 42.495 0.25 . 1 . . . . -10 L CB . 17195 1 13 . 1 1 14 14 LEU N N 15 121.539 0.06 . 1 . . . . -10 L N . 17195 1 14 . 1 1 15 15 VAL H H 1 8.090 0.01 . 1 . . . . -9 V HN . 17195 1 15 . 1 1 15 15 VAL CA C 13 59.843 0.25 . 1 . . . . -9 V CA . 17195 1 16 . 1 1 15 15 VAL CB C 13 32.713 0.25 . 1 . . . . -9 V CB . 17195 1 17 . 1 1 15 15 VAL N N 15 122.550 0.06 . 1 . . . . -9 V N . 17195 1 18 . 1 1 16 16 PRO CA C 13 63.142 0.25 . 1 . . . . -8 P CA . 17195 1 19 . 1 1 16 16 PRO CB C 13 32.130 0.25 . 1 . . . . -8 P CB . 17195 1 20 . 1 1 17 17 GLU H H 1 8.474 0.01 . 1 . . . . -7 E HN . 17195 1 21 . 1 1 17 17 GLU CA C 13 56.463 0.25 . 1 . . . . -7 E CA . 17195 1 22 . 1 1 17 17 GLU CB C 13 30.930 0.25 . 1 . . . . -7 E CB . 17195 1 23 . 1 1 17 17 GLU N N 15 121.967 0.06 . 1 . . . . -7 E N . 17195 1 24 . 1 1 18 18 GLY H H 1 8.473 0.01 . 1 . . . . -6 G HN . 17195 1 25 . 1 1 18 18 GLY C C 13 175.318 0.06 . 1 . . . . -6 G C . 17195 1 26 . 1 1 18 18 GLY CA C 13 45.375 0.25 . 1 . . . . -6 G CA . 17195 1 27 . 1 1 18 18 GLY N N 15 110.292 0.06 . 1 . . . . -6 G N . 17195 1 28 . 1 1 19 19 SER H H 1 8.216 0.01 . 1 . . . . -5 S HN . 17195 1 29 . 1 1 19 19 SER CA C 13 58.566 0.25 . 1 . . . . -5 S CA . 17195 1 30 . 1 1 19 19 SER CB C 13 63.947 0.25 . 1 . . . . -5 S CB . 17195 1 31 . 1 1 19 19 SER N N 15 115.553 0.06 . 1 . . . . -5 S N . 17195 1 32 . 1 1 20 20 HIS CA C 13 56.547 0.25 . 1 . . . . -4 H CA . 17195 1 33 . 1 1 20 20 HIS CB C 13 30.461 0.25 . 1 . . . . -4 H CB . 17195 1 34 . 1 1 21 21 MET H H 1 8.223 0.01 . 1 . . . . -3 M HN . 17195 1 35 . 1 1 21 21 MET C C 13 178.134 0.06 . 1 . . . . -3 M C . 17195 1 36 . 1 1 21 21 MET CA C 13 55.454 0.25 . 1 . . . . -3 M CA . 17195 1 37 . 1 1 21 21 MET CB C 13 32.988 0.25 . 1 . . . . -3 M CB . 17195 1 38 . 1 1 21 21 MET N N 15 121.440 0.06 . 1 . . . . -3 M N . 17195 1 39 . 1 1 22 22 ALA H H 1 8.366 0.01 . 1 . . . . -2 A HN . 17195 1 40 . 1 1 22 22 ALA CA C 13 52.748 0.25 . 1 . . . . -2 A CA . 17195 1 41 . 1 1 22 22 ALA CB C 13 19.288 0.25 . 1 . . . . -2 A CB . 17195 1 42 . 1 1 22 22 ALA N N 15 125.283 0.06 . 1 . . . . -2 A N . 17195 1 43 . 1 1 23 23 SER H H 1 8.282 0.01 . 1 . . . . -1 S HN . 17195 1 44 . 1 1 23 23 SER CA C 13 58.578 0.25 . 1 . . . . -1 S CA . 17195 1 45 . 1 1 23 23 SER CB C 13 63.890 0.25 . 1 . . . . -1 S CB . 17195 1 46 . 1 1 23 23 SER N N 15 114.928 0.06 . 1 . . . . -1 S N . 17195 1 47 . 1 1 24 24 GLY H H 1 8.356 0.01 . 1 . . . . 154 G HN . 17195 1 48 . 1 1 24 24 GLY C C 13 173.383 0.06 . 1 . . . . 154 G C . 17195 1 49 . 1 1 24 24 GLY CA C 13 45.099 0.25 . 1 . . . . 154 G CA . 17195 1 50 . 1 1 24 24 GLY N N 15 110.643 0.06 . 1 . . . . 154 G N . 17195 1 51 . 1 1 25 25 ALA H H 1 8.018 0.01 . 1 . . . . 155 A HN . 17195 1 52 . 1 1 25 25 ALA CA C 13 50.589 0.25 . 1 . . . . 155 A CA . 17195 1 53 . 1 1 25 25 ALA CB C 13 18.705 0.25 . 1 . . . . 155 A CB . 17195 1 54 . 1 1 25 25 ALA N N 15 123.985 0.06 . 1 . . . . 155 A N . 17195 1 55 . 1 1 26 26 PRO C C 13 176.961 0.06 . 1 . . . . 156 P C . 17195 1 56 . 1 1 26 26 PRO CA C 13 63.010 0.25 . 1 . . . . 156 P CA . 17195 1 57 . 1 1 26 26 PRO CB C 13 31.652 0.25 . 1 . . . . 156 P CB . 17195 1 58 . 1 1 27 27 VAL H H 1 8.073 0.01 . 1 . . . . 157 V HN . 17195 1 59 . 1 1 27 27 VAL CA C 13 62.492 0.25 . 1 . . . . 157 V CA . 17195 1 60 . 1 1 27 27 VAL CB C 13 32.585 0.25 . 1 . . . . 157 V CB . 17195 1 61 . 1 1 27 27 VAL N N 15 119.075 0.06 . 1 . . . . 157 V N . 17195 1 62 . 1 1 28 28 SER H H 1 8.148 0.01 . 1 . . . . 158 S HN . 17195 1 63 . 1 1 28 28 SER CA C 13 58.084 0.25 . 1 . . . . 158 S CA . 17195 1 64 . 1 1 28 28 SER CB C 13 63.901 0.25 . 1 . . . . 158 S CB . 17195 1 65 . 1 1 28 28 SER N N 15 117.124 0.06 . 1 . . . . 158 S N . 17195 1 66 . 1 1 29 29 SER H H 1 7.944 0.01 . 1 . . . . 159 S HN . 17195 1 67 . 1 1 29 29 SER CA C 13 56.399 0.25 . 1 . . . . 159 S CA . 17195 1 68 . 1 1 29 29 SER CB C 13 63.463 0.25 . 1 . . . . 159 S CB . 17195 1 69 . 1 1 29 29 SER N N 15 118.585 0.06 . 1 . . . . 159 S N . 17195 1 70 . 1 1 30 30 PRO C C 13 178.201 0.06 . 1 . . . . 160 P C . 17195 1 71 . 1 1 30 30 PRO CA C 13 65.059 0.25 . 1 . . . . 160 P CA . 17195 1 72 . 1 1 30 30 PRO CB C 13 32.000 0.25 . 1 . . . . 160 P CB . 17195 1 73 . 1 1 31 31 GLU H H 1 8.460 0.01 . 1 . . . . 161 E HN . 17195 1 74 . 1 1 31 31 GLU CA C 13 58.813 0.25 . 1 . . . . 161 E CA . 17195 1 75 . 1 1 31 31 GLU CB C 13 29.437 0.25 . 1 . . . . 161 E CB . 17195 1 76 . 1 1 31 31 GLU N N 15 117.770 0.06 . 1 . . . . 161 E N . 17195 1 77 . 1 1 32 32 TYR H H 1 7.531 0.01 . 1 . . . . 162 Y HN . 17195 1 78 . 1 1 32 32 TYR C C 13 177.822 0.06 . 1 . . . . 162 Y C . 17195 1 79 . 1 1 32 32 TYR CA C 13 59.064 0.25 . 1 . . . . 162 Y CA . 17195 1 80 . 1 1 32 32 TYR CB C 13 36.950 0.25 . 1 . . . . 162 Y CB . 17195 1 81 . 1 1 32 32 TYR N N 15 118.997 0.06 . 1 . . . . 162 Y N . 17195 1 82 . 1 1 33 33 THR H H 1 8.144 0.01 . 1 . . . . 163 T HN . 17195 1 83 . 1 1 33 33 THR C C 13 176.187 0.06 . 1 . . . . 163 T C . 17195 1 84 . 1 1 33 33 THR CA C 13 66.809 0.25 . 1 . . . . 163 T CA . 17195 1 85 . 1 1 33 33 THR CB C 13 68.626 0.25 . 1 . . . . 163 T CB . 17195 1 86 . 1 1 33 33 THR N N 15 115.021 0.06 . 1 . . . . 163 T N . 17195 1 87 . 1 1 34 34 LYS H H 1 7.970 0.01 . 1 . . . . 164 K HN . 17195 1 88 . 1 1 34 34 LYS C C 13 178.450 0.06 . 1 . . . . 164 K C . 17195 1 89 . 1 1 34 34 LYS CA C 13 59.230 0.25 . 1 . . . . 164 K CA . 17195 1 90 . 1 1 34 34 LYS CB C 13 32.284 0.25 . 1 . . . . 164 K CB . 17195 1 91 . 1 1 34 34 LYS N N 15 120.985 0.06 . 1 . . . . 164 K N . 17195 1 92 . 1 1 35 35 LYS H H 1 7.469 0.01 . 1 . . . . 165 K HN . 17195 1 93 . 1 1 35 35 LYS C C 13 178.419 0.06 . 1 . . . . 165 K C . 17195 1 94 . 1 1 35 35 LYS CA C 13 60.109 0.25 . 1 . . . . 165 K CA . 17195 1 95 . 1 1 35 35 LYS CB C 13 33.749 0.25 . 1 . . . . 165 K CB . 17195 1 96 . 1 1 35 35 LYS N N 15 118.549 0.06 . 1 . . . . 165 K N . 17195 1 97 . 1 1 36 36 ILE H H 1 7.969 0.01 . 1 . . . . 166 I HN . 17195 1 98 . 1 1 36 36 ILE C C 13 178.639 0.06 . 1 . . . . 166 I C . 17195 1 99 . 1 1 36 36 ILE CA C 13 64.675 0.25 . 1 . . . . 166 I CA . 17195 1 100 . 1 1 36 36 ILE CB C 13 39.379 0.25 . 1 . . . . 166 I CB . 17195 1 101 . 1 1 36 36 ILE N N 15 118.287 0.06 . 1 . . . . 166 I N . 17195 1 102 . 1 1 37 37 GLU H H 1 8.610 0.01 . 1 . . . . 167 E HN . 17195 1 103 . 1 1 37 37 GLU C C 13 179.784 0.06 . 1 . . . . 167 E C . 17195 1 104 . 1 1 37 37 GLU CA C 13 59.464 0.25 . 1 . . . . 167 E CA . 17195 1 105 . 1 1 37 37 GLU CB C 13 29.348 0.25 . 1 . . . . 167 E CB . 17195 1 106 . 1 1 37 37 GLU N N 15 119.116 0.06 . 1 . . . . 167 E N . 17195 1 107 . 1 1 38 38 ASN H H 1 8.423 0.01 . 1 . . . . 168 N HN . 17195 1 108 . 1 1 38 38 ASN C C 13 177.646 0.06 . 1 . . . . 168 N C . 17195 1 109 . 1 1 38 38 ASN CA C 13 56.053 0.25 . 1 . . . . 168 N CA . 17195 1 110 . 1 1 38 38 ASN CB C 13 38.284 0.25 . 1 . . . . 168 N CB . 17195 1 111 . 1 1 38 38 ASN N N 15 118.405 0.06 . 1 . . . . 168 N N . 17195 1 112 . 1 1 39 39 LEU H H 1 7.601 0.01 . 1 . . . . 169 L HN . 17195 1 113 . 1 1 39 39 LEU C C 13 180.514 0.06 . 1 . . . . 169 L C . 17195 1 114 . 1 1 39 39 LEU CA C 13 58.006 0.25 . 1 . . . . 169 L CA . 17195 1 115 . 1 1 39 39 LEU CB C 13 42.831 0.25 . 1 . . . . 169 L CB . 17195 1 116 . 1 1 39 39 LEU N N 15 120.108 0.06 . 1 . . . . 169 L N . 17195 1 117 . 1 1 40 40 CYS H H 1 8.881 0.01 . 1 . . . . 170 C HN . 17195 1 118 . 1 1 40 40 CYS C C 13 178.820 0.06 . 1 . . . . 170 C C . 17195 1 119 . 1 1 40 40 CYS CA C 13 63.472 0.25 . 1 . . . . 170 C CA . 17195 1 120 . 1 1 40 40 CYS CB C 13 26.932 0.25 . 1 . . . . 170 C CB . 17195 1 121 . 1 1 40 40 CYS N N 15 119.927 0.06 . 1 . . . . 170 C N . 17195 1 122 . 1 1 41 41 ALA H H 1 8.125 0.01 . 1 . . . . 171 A HN . 17195 1 123 . 1 1 41 41 ALA C C 13 178.704 0.06 . 1 . . . . 171 A C . 17195 1 124 . 1 1 41 41 ALA CA C 13 54.289 0.25 . 1 . . . . 171 A CA . 17195 1 125 . 1 1 41 41 ALA CB C 13 17.984 0.25 . 1 . . . . 171 A CB . 17195 1 126 . 1 1 41 41 ALA N N 15 122.622 0.06 . 1 . . . . 171 A N . 17195 1 127 . 1 1 42 42 MET H H 1 7.396 0.01 . 1 . . . . 172 M HN . 17195 1 128 . 1 1 42 42 MET C C 13 175.981 0.06 . 1 . . . . 172 M C . 17195 1 129 . 1 1 42 42 MET CA C 13 56.407 0.25 . 1 . . . . 172 M CA . 17195 1 130 . 1 1 42 42 MET CB C 13 34.573 0.25 . 1 . . . . 172 M CB . 17195 1 131 . 1 1 42 42 MET N N 15 115.618 0.06 . 1 . . . . 172 M N . 17195 1 132 . 1 1 43 43 GLY H H 1 7.888 0.01 . 1 . . . . 173 G HN . 17195 1 133 . 1 1 43 43 GLY C C 13 173.841 0.06 . 1 . . . . 173 G C . 17195 1 134 . 1 1 43 43 GLY CA C 13 44.788 0.25 . 1 . . . . 173 G CA . 17195 1 135 . 1 1 43 43 GLY N N 15 105.469 0.06 . 1 . . . . 173 G N . 17195 1 136 . 1 1 44 44 PHE H H 1 6.767 0.01 . 1 . . . . 174 F HN . 17195 1 137 . 1 1 44 44 PHE C C 13 174.683 0.06 . 1 . . . . 174 F C . 17195 1 138 . 1 1 44 44 PHE CA C 13 57.165 0.25 . 1 . . . . 174 F CA . 17195 1 139 . 1 1 44 44 PHE CB C 13 41.244 0.25 . 1 . . . . 174 F CB . 17195 1 140 . 1 1 44 44 PHE N N 15 118.261 0.06 . 1 . . . . 174 F N . 17195 1 141 . 1 1 45 45 ASP H H 1 8.771 0.01 . 1 . . . . 175 D HN . 17195 1 142 . 1 1 45 45 ASP C C 13 176.250 0.06 . 1 . . . . 175 D C . 17195 1 143 . 1 1 45 45 ASP CA C 13 54.402 0.25 . 1 . . . . 175 D CA . 17195 1 144 . 1 1 45 45 ASP CB C 13 43.251 0.25 . 1 . . . . 175 D CB . 17195 1 145 . 1 1 45 45 ASP N N 15 121.923 0.06 . 1 . . . . 175 D N . 17195 1 146 . 1 1 46 46 ARG H H 1 8.740 0.01 . 1 . . . . 176 R HN . 17195 1 147 . 1 1 46 46 ARG C C 13 177.172 0.06 . 1 . . . . 176 R C . 17195 1 148 . 1 1 46 46 ARG CA C 13 60.865 0.25 . 1 . . . . 176 R CA . 17195 1 149 . 1 1 46 46 ARG CB C 13 30.597 0.25 . 1 . . . . 176 R CB . 17195 1 150 . 1 1 46 46 ARG N N 15 125.430 0.06 . 1 . . . . 176 R N . 17195 1 151 . 1 1 47 47 ASN H H 1 8.300 0.01 . 1 . . . . 177 N HN . 17195 1 152 . 1 1 47 47 ASN C C 13 177.317 0.06 . 1 . . . . 177 N C . 17195 1 153 . 1 1 47 47 ASN CA C 13 56.817 0.25 . 1 . . . . 177 N CA . 17195 1 154 . 1 1 47 47 ASN CB C 13 38.016 0.25 . 1 . . . . 177 N CB . 17195 1 155 . 1 1 47 47 ASN N N 15 115.599 0.06 . 1 . . . . 177 N N . 17195 1 156 . 1 1 48 48 ALA H H 1 7.801 0.01 . 1 . . . . 178 A HN . 17195 1 157 . 1 1 48 48 ALA C C 13 180.602 0.06 . 1 . . . . 178 A C . 17195 1 158 . 1 1 48 48 ALA CA C 13 54.814 0.25 . 1 . . . . 178 A CA . 17195 1 159 . 1 1 48 48 ALA CB C 13 18.164 0.25 . 1 . . . . 178 A CB . 17195 1 160 . 1 1 48 48 ALA N N 15 122.766 0.06 . 1 . . . . 178 A N . 17195 1 161 . 1 1 49 49 VAL H H 1 8.492 0.01 . 1 . . . . 179 V HN . 17195 1 162 . 1 1 49 49 VAL C C 13 176.946 0.06 . 1 . . . . 179 V C . 17195 1 163 . 1 1 49 49 VAL CA C 13 66.827 0.25 . 1 . . . . 179 V CA . 17195 1 164 . 1 1 49 49 VAL CB C 13 31.904 0.25 . 1 . . . . 179 V CB . 17195 1 165 . 1 1 49 49 VAL N N 15 120.187 0.06 . 1 . . . . 179 V N . 17195 1 166 . 1 1 50 50 ILE H H 1 8.131 0.01 . 1 . . . . 180 I HN . 17195 1 167 . 1 1 50 50 ILE C C 13 178.862 0.06 . 1 . . . . 180 I C . 17195 1 168 . 1 1 50 50 ILE CA C 13 66.462 0.25 . 1 . . . . 180 I CA . 17195 1 169 . 1 1 50 50 ILE CB C 13 38.236 0.25 . 1 . . . . 180 I CB . 17195 1 170 . 1 1 50 50 ILE N N 15 120.102 0.06 . 1 . . . . 180 I N . 17195 1 171 . 1 1 51 51 VAL H H 1 7.880 0.01 . 1 . . . . 181 V HN . 17195 1 172 . 1 1 51 51 VAL C C 13 178.309 0.06 . 1 . . . . 181 V C . 17195 1 173 . 1 1 51 51 VAL CA C 13 66.566 0.25 . 1 . . . . 181 V CA . 17195 1 174 . 1 1 51 51 VAL CB C 13 31.924 0.25 . 1 . . . . 181 V CB . 17195 1 175 . 1 1 51 51 VAL N N 15 121.503 0.06 . 1 . . . . 181 V N . 17195 1 176 . 1 1 52 52 ALA H H 1 8.180 0.01 . 1 . . . . 182 A HN . 17195 1 177 . 1 1 52 52 ALA C C 13 179.083 0.06 . 1 . . . . 182 A C . 17195 1 178 . 1 1 52 52 ALA CA C 13 55.367 0.25 . 1 . . . . 182 A CA . 17195 1 179 . 1 1 52 52 ALA CB C 13 18.667 0.25 . 1 . . . . 182 A CB . 17195 1 180 . 1 1 52 52 ALA N N 15 123.530 0.06 . 1 . . . . 182 A N . 17195 1 181 . 1 1 53 53 LEU H H 1 8.385 0.01 . 1 . . . . 183 L HN . 17195 1 182 . 1 1 53 53 LEU C C 13 179.191 0.06 . 1 . . . . 183 L C . 17195 1 183 . 1 1 53 53 LEU CA C 13 57.660 0.25 . 1 . . . . 183 L CA . 17195 1 184 . 1 1 53 53 LEU CB C 13 41.503 0.25 . 1 . . . . 183 L CB . 17195 1 185 . 1 1 53 53 LEU N N 15 116.094 0.06 . 1 . . . . 183 L N . 17195 1 186 . 1 1 54 54 SER H H 1 7.884 0.01 . 1 . . . . 184 S HN . 17195 1 187 . 1 1 54 54 SER C C 13 177.219 0.06 . 1 . . . . 184 S C . 17195 1 188 . 1 1 54 54 SER CA C 13 61.268 0.25 . 1 . . . . 184 S CA . 17195 1 189 . 1 1 54 54 SER CB C 13 62.792 0.25 . 1 . . . . 184 S CB . 17195 1 190 . 1 1 54 54 SER N N 15 113.783 0.06 . 1 . . . . 184 S N . 17195 1 191 . 1 1 55 55 SER H H 1 7.881 0.01 . 1 . . . . 185 S HN . 17195 1 192 . 1 1 55 55 SER CA C 13 60.612 0.25 . 1 . . . . 185 S CA . 17195 1 193 . 1 1 55 55 SER CB C 13 63.433 0.25 . 1 . . . . 185 S CB . 17195 1 194 . 1 1 55 55 SER N N 15 116.788 0.06 . 1 . . . . 185 S N . 17195 1 195 . 1 1 56 56 LYS C C 13 176.592 0.06 . 1 . . . . 186 K C . 17195 1 196 . 1 1 56 56 LYS CA C 13 53.027 0.25 . 1 . . . . 186 K CA . 17195 1 197 . 1 1 56 56 LYS CB C 13 30.600 0.25 . 1 . . . . 186 K CB . 17195 1 198 . 1 1 57 57 SER H H 1 7.940 0.01 . 1 . . . . 187 S HN . 17195 1 199 . 1 1 57 57 SER CA C 13 59.508 0.25 . 1 . . . . 187 S CA . 17195 1 200 . 1 1 57 57 SER CB C 13 61.551 0.25 . 1 . . . . 187 S CB . 17195 1 201 . 1 1 57 57 SER N N 15 113.400 0.06 . 1 . . . . 187 S N . 17195 1 202 . 1 1 58 58 TRP C C 13 176.405 0.06 . 1 . . . . 188 W C . 17195 1 203 . 1 1 58 58 TRP CA C 13 56.955 0.25 . 1 . . . . 188 W CA . 17195 1 204 . 1 1 58 58 TRP CB C 13 30.235 0.25 . 1 . . . . 188 W CB . 17195 1 205 . 1 1 59 59 ASP H H 1 8.154 0.01 . 1 . . . . 189 D HN . 17195 1 206 . 1 1 59 59 ASP C C 13 176.142 0.06 . 1 . . . . 189 D C . 17195 1 207 . 1 1 59 59 ASP CA C 13 55.199 0.25 . 1 . . . . 189 D CA . 17195 1 208 . 1 1 59 59 ASP CB C 13 42.401 0.25 . 1 . . . . 189 D CB . 17195 1 209 . 1 1 59 59 ASP N N 15 122.905 0.06 . 1 . . . . 189 D N . 17195 1 210 . 1 1 60 60 VAL H H 1 7.782 0.01 . 1 . . . . 190 V HN . 17195 1 211 . 1 1 60 60 VAL C C 13 178.572 0.06 . 1 . . . . 190 V C . 17195 1 212 . 1 1 60 60 VAL CA C 13 59.088 0.25 . 1 . . . . 190 V CA . 17195 1 213 . 1 1 60 60 VAL CB C 13 34.471 0.25 . 1 . . . . 190 V CB . 17195 1 214 . 1 1 60 60 VAL N N 15 118.881 0.06 . 1 . . . . 190 V N . 17195 1 215 . 1 1 61 61 GLU H H 1 8.805 0.01 . 1 . . . . 191 E HN . 17195 1 216 . 1 1 61 61 GLU C C 13 179.366 0.06 . 1 . . . . 191 E C . 17195 1 217 . 1 1 61 61 GLU CA C 13 60.319 0.25 . 1 . . . . 191 E CA . 17195 1 218 . 1 1 61 61 GLU CB C 13 29.476 0.25 . 1 . . . . 191 E CB . 17195 1 219 . 1 1 61 61 GLU N N 15 122.965 0.06 . 1 . . . . 191 E N . 17195 1 220 . 1 1 62 62 THR H H 1 8.138 0.01 . 1 . . . . 192 T HN . 17195 1 221 . 1 1 62 62 THR C C 13 177.637 0.06 . 1 . . . . 192 T C . 17195 1 222 . 1 1 62 62 THR CA C 13 65.012 0.25 . 1 . . . . 192 T CA . 17195 1 223 . 1 1 62 62 THR CB C 13 68.731 0.25 . 1 . . . . 192 T CB . 17195 1 224 . 1 1 62 62 THR N N 15 113.002 0.06 . 1 . . . . 192 T N . 17195 1 225 . 1 1 63 63 ALA C C 13 178.594 0.06 . 1 . . . . 193 A C . 17195 1 226 . 1 1 63 63 ALA CA C 13 55.422 0.25 . 1 . . . . 193 A CA . 17195 1 227 . 1 1 63 63 ALA CB C 13 18.486 0.25 . 1 . . . . 193 A CB . 17195 1 228 . 1 1 64 64 THR H H 1 8.143 0.01 . 1 . . . . 194 T HN . 17195 1 229 . 1 1 64 64 THR N N 15 114.155 0.06 . 1 . . . . 194 T N . 17195 1 230 . 1 1 65 65 GLU C C 13 178.857 0.06 . 1 . . . . 195 E C . 17195 1 231 . 1 1 65 65 GLU CA C 13 59.320 0.25 . 1 . . . . 195 E CA . 17195 1 232 . 1 1 66 66 LEU H H 1 7.414 0.01 . 1 . . . . 196 L HN . 17195 1 233 . 1 1 66 66 LEU C C 13 179.565 0.06 . 1 . . . . 196 L C . 17195 1 234 . 1 1 66 66 LEU CA C 13 57.749 0.25 . 1 . . . . 196 L CA . 17195 1 235 . 1 1 66 66 LEU CB C 13 42.261 0.25 . 1 . . . . 196 L CB . 17195 1 236 . 1 1 66 66 LEU N N 15 119.818 0.06 . 1 . . . . 196 L N . 17195 1 237 . 1 1 67 67 LEU H H 1 7.851 0.01 . 1 . . . . 197 L HN . 17195 1 238 . 1 1 67 67 LEU C C 13 178.538 0.06 . 1 . . . . 197 L C . 17195 1 239 . 1 1 67 67 LEU CA C 13 57.200 0.25 . 1 . . . . 197 L CA . 17195 1 240 . 1 1 67 67 LEU CB C 13 40.990 0.25 . 1 . . . . 197 L CB . 17195 1 241 . 1 1 67 67 LEU N N 15 121.228 0.06 . 1 . . . . 197 L N . 17195 1 242 . 1 1 68 68 LEU H H 1 7.821 0.01 . 1 . . . . 198 L HN . 17195 1 243 . 1 1 68 68 LEU C C 13 177.697 0.06 . 1 . . . . 198 L C . 17195 1 244 . 1 1 68 68 LEU CA C 13 55.857 0.25 . 1 . . . . 198 L CA . 17195 1 245 . 1 1 68 68 LEU CB C 13 42.725 0.25 . 1 . . . . 198 L CB . 17195 1 246 . 1 1 68 68 LEU N N 15 117.956 0.06 . 1 . . . . 198 L N . 17195 1 247 . 1 1 69 69 SER H H 1 7.668 0.01 . 1 . . . . 199 S HN . 17195 1 248 . 1 1 69 69 SER C C 13 173.459 0.06 . 1 . . . . 199 S C . 17195 1 249 . 1 1 69 69 SER CA C 13 59.093 0.25 . 1 . . . . 199 S CA . 17195 1 250 . 1 1 69 69 SER CB C 13 64.093 0.25 . 1 . . . . 199 S CB . 17195 1 251 . 1 1 69 69 SER N N 15 114.915 0.06 . 1 . . . . 199 S N . 17195 1 252 . 1 1 70 70 ASN H H 1 7.772 0.01 . 1 . . . . 200 N HN . 17195 1 253 . 1 1 70 70 ASN CA C 13 55.064 0.25 . 1 . . . . 200 N CA . 17195 1 254 . 1 1 70 70 ASN CB C 13 40.744 0.25 . 1 . . . . 200 N CB . 17195 1 255 . 1 1 70 70 ASN N N 15 125.807 0.06 . 1 . . . . 200 N N . 17195 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 17195 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 2 _RDC_list.Sample_condition_list_label $RDC_conditions _RDC_list.Spectrometer_frequency_1H 800 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 5 '2D Nhsqc-ipap' . . . 17195 1 6 '2D NHSC S3' . . . 17195 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 4 $MODULE . . 17195 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNHN . 1 1 25 25 ALA N N 15 . . 1 1 25 25 ALA H H 1 . -7.724 . . 2 . . . . 155 A N . 155 A HN 17195 1 2 DNHN . 1 1 27 27 VAL N N 15 . . 1 1 27 27 VAL H H 1 . -1.319 . . 2 . . . . 157 V N . 157 V HN 17195 1 3 DNHN . 1 1 31 31 GLU N N 15 . . 1 1 31 31 GLU H H 1 . 13.696 . . 2 . . . . 161 E N . 161 E HN 17195 1 4 DNHN . 1 1 32 32 TYR N N 15 . . 1 1 32 32 TYR H H 1 . -10.138 . . 2 . . . . 162 Y N . 162 Y HN 17195 1 5 DNHN . 1 1 33 33 THR N N 15 . . 1 1 33 33 THR H H 1 . -6.252 . . 2 . . . . 163 T N . 163 T HN 17195 1 6 DNHN . 1 1 34 34 LYS N N 15 . . 1 1 34 34 LYS H H 1 . -11.378 . . 2 . . . . 164 K N . 164 K HN 17195 1 7 DNHN . 1 1 35 35 LYS N N 15 . . 1 1 35 35 LYS H H 1 . -12.081 . . 2 . . . . 165 K N . 165 K HN 17195 1 8 DNHN . 1 1 36 36 ILE N N 15 . . 1 1 36 36 ILE H H 1 . -11.497 . . 2 . . . . 166 I N . 166 I HN 17195 1 9 DNHN . 1 1 37 37 GLU N N 15 . . 1 1 37 37 GLU H H 1 . -9.946 . . 2 . . . . 167 E N . 167 E HN 17195 1 10 DNHN . 1 1 38 38 ASN N N 15 . . 1 1 38 38 ASN H H 1 . -19.197 . . 2 . . . . 168 N N . 168 N HN 17195 1 11 DNHN . 1 1 39 39 LEU N N 15 . . 1 1 39 39 LEU H H 1 . -7.995 . . 2 . . . . 169 L N . 169 L HN 17195 1 12 DNHN . 1 1 40 40 CYS N N 15 . . 1 1 40 40 CYS H H 1 . -18.062 . . 2 . . . . 170 C N . 170 C HN 17195 1 13 DNHN . 1 1 41 41 ALA N N 15 . . 1 1 41 41 ALA H H 1 . -1.935 . . 2 . . . . 171 A N . 171 A HN 17195 1 14 DNHN . 1 1 42 42 MET N N 15 . . 1 1 42 42 MET H H 1 . -8.099 . . 2 . . . . 172 M N . 172 M HN 17195 1 15 DNHN . 1 1 43 43 GLY N N 15 . . 1 1 43 43 GLY H H 1 . -10.49 . . 2 . . . . 173 G N . 173 G HN 17195 1 16 DNHN . 1 1 44 44 PHE N N 15 . . 1 1 44 44 PHE H H 1 . 15.207 . . 2 . . . . 174 F N . 174 F HN 17195 1 17 DNHN . 1 1 45 45 ASP N N 15 . . 1 1 45 45 ASP H H 1 . -19.941 . . 2 . . . . 175 D N . 175 D HN 17195 1 18 DNHN . 1 1 46 46 ARG N N 15 . . 1 1 46 46 ARG H H 1 . -8.939 . . 2 . . . . 176 R N . 176 R HN 17195 1 19 DNHN . 1 1 47 47 ASN N N 15 . . 1 1 47 47 ASN H H 1 . -10.034 . . 2 . . . . 177 N N . 177 N HN 17195 1 20 DNHN . 1 1 49 49 VAL N N 15 . . 1 1 49 49 VAL H H 1 . -12.257 . . 2 . . . . 179 V N . 179 V HN 17195 1 21 DNHN . 1 1 50 50 ILE N N 15 . . 1 1 50 50 ILE H H 1 . -4.15 . . 2 . . . . 180 I N . 180 I HN 17195 1 22 DNHN . 1 1 51 51 VAL N N 15 . . 1 1 51 51 VAL H H 1 . -31.966 . . 2 . . . . 181 V N . 181 V HN 17195 1 23 DNHN . 1 1 52 52 ALA N N 15 . . 1 1 52 52 ALA H H 1 . 0.088 . . 2 . . . . 182 A N . 182 A HN 17195 1 24 DNHN . 1 1 53 53 LEU N N 15 . . 1 1 53 53 LEU H H 1 . -10.65 . . 2 . . . . 183 L N . 183 L HN 17195 1 25 DNHN . 1 1 54 54 SER N N 15 . . 1 1 54 54 SER H H 1 . 0.704 . . 2 . . . . 184 S N . 184 S HN 17195 1 26 DNHN . 1 1 55 55 SER N N 15 . . 1 1 55 55 SER H H 1 . 0.344 . . 2 . . . . 185 S N . 185 S HN 17195 1 27 DNHN . 1 1 57 57 SER N N 15 . . 1 1 57 57 SER H H 1 . -24.746 . . 2 . . . . 187 S N . 187 S HN 17195 1 28 DNHN . 1 1 60 60 VAL N N 15 . . 1 1 60 60 VAL H H 1 . 0.959 . . 2 . . . . 190 V N . 190 V HN 17195 1 29 DNHN . 1 1 61 61 GLU N N 15 . . 1 1 61 61 GLU H H 1 . -0.08 . . 2 . . . . 191 E N . 191 E HN 17195 1 30 DNHN . 1 1 62 62 THR N N 15 . . 1 1 62 62 THR H H 1 . -3.046 . . 2 . . . . 192 T N . 192 T HN 17195 1 31 DNHN . 1 1 63 63 ALA N N 15 . . 1 1 63 63 ALA H H 1 . -8.307 . . 2 . . . . 193 A N . 193 A HN 17195 1 32 DNHN . 1 1 64 64 THR N N 15 . . 1 1 64 64 THR H H 1 . 1.223 . . 2 . . . . 194 T N . 194 T HN 17195 1 33 DNHN . 1 1 65 65 GLU N N 15 . . 1 1 65 65 GLU H H 1 . -22.475 . . 2 . . . . 196 E N . 196 E HN 17195 1 34 DNHN . 1 1 67 67 LEU N N 15 . . 1 1 67 67 LEU H H 1 . -19.405 . . 2 . . . . 197 L N . 197 L HN 17195 1 35 DNHN . 1 1 68 68 LEU N N 15 . . 1 1 68 68 LEU H H 1 . -11.817 . . 2 . . . . 198 L N . 198 L HN 17195 1 36 DNHN . 1 1 69 69 SER N N 15 . . 1 1 69 69 SER H H 1 . -6.708 . . 2 . . . . 199 S N . 199 S HN 17195 1 37 DNHN . 1 1 70 70 ASN N N 15 . . 1 1 70 70 ASN H H 1 . -6.7 . . 2 . . . . 200 N N . 200 N HN 17195 1 stop_ save_