data_5205 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5205 _Entry.Title ; 1H chemical shift assignemnts and coupling constants for CRT(221-256) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-09 _Entry.Accession_date 2001-11-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Lars Ellgaard . . . 5205 2 Pascal Bettendorff . . . 5205 3 Daniel Braun . . . 5205 4 Torsten Herrmann . . . 5205 5 Francesco Fiorito . . . 5205 6 Peter Guentert . . . 5205 7 Ari Helenius . . . 5205 8 Kurt Wuethrich . . . 5205 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5205 coupling_constants 1 5205 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 246 5205 'coupling constants' 54 5205 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2002-09-12 . original author 'original release.' 5205 1 . . 2002-10-17 . update author 'correction of citation.' 5205 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4878 'Calreticulin P-domain' 5205 BMRB 5204 'Calreticulin P-domain fragment 189-261' 5205 PDB 1K91 'BMRB Entry Tracking System' 5205 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5205 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12270713 _Citation.Full_citation . _Citation.Title 'NMR Structures of 36 and 73-residue Fragments of the Calreticulin P-domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 322 _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 773 _Citation.Page_last 784 _Citation.Year 2002 _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 Lars Ellgaard . . . 5205 1 2 Pascal Bettendorff . . . 5205 1 3 Daniel Braun . . . 5205 1 4 Torsten Herrmann . . . 5205 1 5 Francesco Fiorito . . . 5205 1 6 Ilian Jelesarov . . . 5205 1 7 Peter Guentert . . . 5205 1 8 Ari Helenius . . . 5205 1 9 Kurt Wuethrich . . . 5205 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CRT(221-256) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CRT(221-256) _Assembly.Entry_ID 5205 _Assembly.ID 1 _Assembly.Name 'Calreticulin P-domain fragment 221-256' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5205 1 stop_ 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 CRT(221-256) 1 $CRT(221-256) . . . native . . . . . 5205 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1K91 . . . . . . 5205 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Calreticulin P-domain fragment 221-256' system 5205 1 CRT(221-256) abbreviation 5205 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CRT(221-256) _Entity.Sf_category entity _Entity.Sf_framecode CRT(221-256) _Entity.Entry_ID 5205 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Calreticulin P-domain fragment.' _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 ; KPEHIPDPDAKKPEDWDEEM DGEWEPPVIQNPEYKG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 'proline rich' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17224 . CRT . . . . . 100.00 100 100.00 100.00 1.30e-14 . . . . 5205 1 2 no BMRB 4878 . CRT . . . . . 100.00 100 100.00 100.00 1.99e-14 . . . . 5205 1 3 no BMRB 5204 . CRT(189-261) . . . . . 100.00 74 100.00 100.00 9.88e-15 . . . . 5205 1 4 no PDB 1HHN . "Calreticulin P-Domain" . . . . . 100.00 101 100.00 100.00 2.03e-14 . . . . 5205 1 5 no PDB 1K91 . "Solution Structure Of Calreticulin P-Domain Subdomain (Residues 221-256)" . . . . . 100.00 37 100.00 100.00 5.28e-15 . . . . 5205 1 6 no PDB 1K9C . "Solution Structure Of Calreticulin P-Domain Subdomain (Residues 189-261)" . . . . . 100.00 74 100.00 100.00 1.03e-14 . . . . 5205 1 7 no DBJ BAA11345 . "calreticulin [Rattus norvegicus]" . . . . . 100.00 416 100.00 100.00 1.72e-14 . . . . 5205 1 8 no DBJ BAB86913 . "calreticulin [Bos taurus]" . . . . . 100.00 417 100.00 100.00 2.05e-14 . . . . 5205 1 9 no DBJ BAC35852 . "unnamed protein product [Mus musculus]" . . . . . 100.00 416 100.00 100.00 1.74e-14 . . . . 5205 1 10 no DBJ BAD96780 . "calreticulin precursor variant [Homo sapiens]" . . . . . 100.00 406 100.00 100.00 2.14e-14 . . . . 5205 1 11 no DBJ BAE01267 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 417 100.00 100.00 1.93e-14 . . . . 5205 1 12 no EMBL CAA33053 . "calreticulin precursor protein [Mus musculus]" . . . . . 100.00 416 100.00 100.00 1.74e-14 . . . . 5205 1 13 no EMBL CAA37446 . "precursor (AA -17 to 399) [Rattus norvegicus]" . . . . . 100.00 416 100.00 100.00 1.72e-14 . . . . 5205 1 14 no EMBL CAA47866 . "calreticulin [Xenopus laevis]" . . . . . 100.00 411 97.22 97.22 1.66e-13 . . . . 5205 1 15 no EMBL CAA55890 . "calreticulin [Rattus norvegicus]" . . . . . 100.00 416 100.00 100.00 1.72e-14 . . . . 5205 1 16 no EMBL CAG33351 . "CALR [Homo sapiens]" . . . . . 100.00 417 100.00 100.00 1.93e-14 . . . . 5205 1 17 no GB AAA31188 . "calreticulin precursor [Oryctolagus cuniculus]" . . . . . 100.00 418 100.00 100.00 2.09e-14 . . . . 5205 1 18 no GB AAA36582 . "Ro ribonucleoprotein autoantigen (Ro/SS-A) precursor [Homo sapiens]" . . . . . 100.00 417 100.00 100.00 1.93e-14 . . . . 5205 1 19 no GB AAA37569 . "calregulin [Mus musculus]" . . . . . 100.00 416 100.00 100.00 1.74e-14 . . . . 5205 1 20 no GB AAA51916 . "calreticulin [Homo sapiens]" . . . . . 100.00 417 100.00 100.00 1.93e-14 . . . . 5205 1 21 no GB AAB20096 . "calreticulin [rabbits, sketetal muscle, Peptide, 401 aa]" . . . . . 100.00 401 100.00 100.00 1.71e-14 . . . . 5205 1 22 no REF NP_001075704 . "calreticulin precursor [Oryctolagus cuniculus]" . . . . . 100.00 418 100.00 100.00 2.09e-14 . . . . 5205 1 23 no REF NP_001080096 . "calreticulin precursor [Xenopus laevis]" . . . . . 100.00 418 97.22 97.22 1.50e-13 . . . . 5205 1 24 no REF NP_001167604 . "calreticulin precursor [Sus scrofa]" . . . . . 100.00 417 100.00 100.00 2.10e-14 . . . . 5205 1 25 no REF NP_001231051 . "calreticulin precursor [Cricetulus griseus]" . . . . . 100.00 417 100.00 100.00 1.61e-14 . . . . 5205 1 26 no REF NP_001248060 . "calreticulin precursor [Macaca mulatta]" . . . . . 100.00 417 100.00 100.00 1.93e-14 . . . . 5205 1 27 no SP P14211 . "RecName: Full=Calreticulin; AltName: Full=CRP55; AltName: Full=Calregulin; AltName: Full=Endoplasmic reticulum resident protein" . . . . . 100.00 416 100.00 100.00 1.74e-14 . . . . 5205 1 28 no SP P15253 . "RecName: Full=Calreticulin; AltName: Full=CRP55; AltName: Full=Calregulin; AltName: Full=Endoplasmic reticulum resident protein" . . . . . 100.00 418 100.00 100.00 2.09e-14 . . . . 5205 1 29 no SP P18418 . "RecName: Full=Calreticulin; AltName: Full=CALBP; AltName: Full=CRP55; AltName: Full=Calcium-binding protein 3; Short=CABP3; Alt" . . . . . 100.00 416 100.00 100.00 1.72e-14 . . . . 5205 1 30 no SP P27797 . "RecName: Full=Calreticulin; AltName: Full=CRP55; AltName: Full=Calregulin; AltName: Full=Endoplasmic reticulum resident protein" . . . . . 100.00 417 100.00 100.00 1.93e-14 . . . . 5205 1 31 no SP P28491 . "RecName: Full=Calreticulin; AltName: Full=CRP55; AltName: Full=Calregulin; AltName: Full=Endoplasmic reticulum resident protein" . . . . . 100.00 417 100.00 100.00 2.10e-14 . . . . 5205 1 32 no TPG DAA28020 . "TPA: calreticulin precursor [Bos taurus]" . . . . . 100.00 417 100.00 100.00 1.86e-14 . . . . 5205 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Calreticulin P-domain fragment.' common 5205 1 CRT(221-256) abbreviation 5205 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 1 221 LYS . 5205 1 2 222 PRO . 5205 1 3 223 GLU . 5205 1 4 224 HIS . 5205 1 5 225 ILE . 5205 1 6 226 PRO . 5205 1 7 227 ASP . 5205 1 8 228 PRO . 5205 1 9 229 ASP . 5205 1 10 230 ALA . 5205 1 11 231 LYS . 5205 1 12 232 LYS . 5205 1 13 233 PRO . 5205 1 14 234 GLU . 5205 1 15 235 ASP . 5205 1 16 236 TRP . 5205 1 17 237 ASP . 5205 1 18 238 GLU . 5205 1 19 239 GLU . 5205 1 20 240 MET . 5205 1 21 241 ASP . 5205 1 22 242 GLY . 5205 1 23 243 GLU . 5205 1 24 244 TRP . 5205 1 25 245 GLU . 5205 1 26 246 PRO . 5205 1 27 247 PRO . 5205 1 28 248 VAL . 5205 1 29 249 ILE . 5205 1 30 250 GLN . 5205 1 31 251 ASN . 5205 1 32 252 PRO . 5205 1 33 253 GLU . 5205 1 34 254 TYR . 5205 1 35 255 LYS . 5205 1 36 256 GLY . 5205 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 5205 1 . PRO 2 2 5205 1 . GLU 3 3 5205 1 . HIS 4 4 5205 1 . ILE 5 5 5205 1 . PRO 6 6 5205 1 . ASP 7 7 5205 1 . PRO 8 8 5205 1 . ASP 9 9 5205 1 . ALA 10 10 5205 1 . LYS 11 11 5205 1 . LYS 12 12 5205 1 . PRO 13 13 5205 1 . GLU 14 14 5205 1 . ASP 15 15 5205 1 . TRP 16 16 5205 1 . ASP 17 17 5205 1 . GLU 18 18 5205 1 . GLU 19 19 5205 1 . MET 20 20 5205 1 . ASP 21 21 5205 1 . GLY 22 22 5205 1 . GLU 23 23 5205 1 . TRP 24 24 5205 1 . GLU 25 25 5205 1 . PRO 26 26 5205 1 . PRO 27 27 5205 1 . VAL 28 28 5205 1 . ILE 29 29 5205 1 . GLN 30 30 5205 1 . ASN 31 31 5205 1 . PRO 32 32 5205 1 . GLU 33 33 5205 1 . TYR 34 34 5205 1 . LYS 35 35 5205 1 . GLY 36 36 5205 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 5205 _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 $CRT(221-256) . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 5205 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 5205 _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 $CRT(221-256) . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5205 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5205 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Calreticulin P-domain fragment.' . . . 1 $CRT(221-256) . . 5.3 . . mM . . . . 5205 1 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5205 1 3 NaCl . . . . . . . 25 . . mM . . . . 5205 1 4 D20 . . . . . . . 50 . . ul . . . . 5205 1 5 H20 . . . . . . . 550 . . ul . . . . 5205 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5205 _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 0.1 n/a 5205 1 temperature 280 0.5 K 5205 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 5205 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5205 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5205 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5205 _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 NMR_spectrometer_1 Bruker DRX . 600 . . . 5205 1 2 NMR_spectrometer_2 Bruker DRX . 750 . . . 5205 1 3 NMR_spectrometer_3 Bruker DRX . 800 . . . 5205 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 5205 _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-1H NOESY, mixing time 60 ms' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5205 1 2 '2D 1H-1H TOCSY, mixing time 100 ms' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5205 1 3 '2D 1H-1H COSY-DQF' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5205 1 4 '2D 1H-1H E.COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 5205 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5205 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H NOESY, mixing time 60 ms' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5205 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H TOCSY, mixing time 100 ms' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5205 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-1H COSY-DQF' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5205 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-1H E.COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5205 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5205 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5205 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5205 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 1 1 LYS H H 1 8.619 0.020 . . . . . . 221 . . . 5205 1 2 . 1 1 1 1 LYS HA H 1 4.474 0.020 . . . . . . 221 . . . 5205 1 3 . 1 1 1 1 LYS HB2 H 1 1.365 0.002 . . . . . . 221 . . . 5205 1 4 . 1 1 1 1 LYS HB3 H 1 1.558 0.001 . . . . . . 221 . . . 5205 1 5 . 1 1 1 1 LYS HG2 H 1 1.330 0.001 . . . . . . 221 . . . 5205 1 6 . 1 1 1 1 LYS HG3 H 1 1.490 0.001 . . . . . . 221 . . . 5205 1 7 . 1 1 1 1 LYS HD2 H 1 1.299 0.001 . . . . . . 221 . . . 5205 1 8 . 1 1 1 1 LYS HD3 H 1 1.191 0.004 . . . . . . 221 . . . 5205 1 9 . 1 1 2 2 PRO HA H 1 4.314 0.020 . . . . . . 222 . . . 5205 1 10 . 1 1 2 2 PRO HB2 H 1 2.163 0.020 . . . . . . 222 . . . 5205 1 11 . 1 1 2 2 PRO HB3 H 1 1.927 0.020 . . . . . . 222 . . . 5205 1 12 . 1 1 2 2 PRO HD2 H 1 3.677 0.020 . . . . . . 222 . . . 5205 1 13 . 1 1 2 2 PRO HD3 H 1 3.427 0.020 . . . . . . 222 . . . 5205 1 14 . 1 1 2 2 PRO HG2 H 1 1.848 0.020 . . . . . . 222 . . . 5205 1 15 . 1 1 2 2 PRO HG3 H 1 1.932 0.020 . . . . . . 222 . . . 5205 1 16 . 1 1 3 3 GLU H H 1 8.456 0.020 . . . . . . 223 . . . 5205 1 17 . 1 1 3 3 GLU HA H 1 3.235 0.001 . . . . . . 223 . . . 5205 1 18 . 1 1 3 3 GLU HB2 H 1 1.346 0.020 . . . . . . 223 . . . 5205 1 19 . 1 1 3 3 GLU HB3 H 1 1.263 0.020 . . . . . . 223 . . . 5205 1 20 . 1 1 3 3 GLU HG2 H 1 1.482 0.020 . . . . . . 223 . . . 5205 1 21 . 1 1 3 3 GLU HG3 H 1 1.252 0.003 . . . . . . 223 . . . 5205 1 22 . 1 1 4 4 HIS H H 1 7.959 0.020 . . . . . . 224 . . . 5205 1 23 . 1 1 4 4 HIS HA H 1 5.018 0.002 . . . . . . 224 . . . 5205 1 24 . 1 1 4 4 HIS HB2 H 1 2.795 0.001 . . . . . . 224 . . . 5205 1 25 . 1 1 4 4 HIS HB3 H 1 2.721 0.020 . . . . . . 224 . . . 5205 1 26 . 1 1 4 4 HIS HD2 H 1 6.707 0.001 . . . . . . 224 . . . 5205 1 27 . 1 1 5 5 ILE H H 1 8.612 0.020 . . . . . . 225 . . . 5205 1 28 . 1 1 5 5 ILE HA H 1 4.600 0.020 . . . . . . 225 . . . 5205 1 29 . 1 1 5 5 ILE HB H 1 1.772 0.020 . . . . . . 225 . . . 5205 1 30 . 1 1 5 5 ILE HG21 H 1 0.782 0.020 . 1 . . . . 225 . . . 5205 1 31 . 1 1 5 5 ILE HG22 H 1 0.782 0.020 . 1 . . . . 225 . . . 5205 1 32 . 1 1 5 5 ILE HG23 H 1 0.782 0.020 . 1 . . . . 225 . . . 5205 1 33 . 1 1 5 5 ILE HG12 H 1 1.300 0.020 . . . . . . 225 . . . 5205 1 34 . 1 1 5 5 ILE HG13 H 1 0.596 0.020 . . . . . . 225 . . . 5205 1 35 . 1 1 5 5 ILE HD11 H 1 0.731 0.020 . 1 . . . . 225 . . . 5205 1 36 . 1 1 5 5 ILE HD12 H 1 0.731 0.020 . 1 . . . . 225 . . . 5205 1 37 . 1 1 5 5 ILE HD13 H 1 0.731 0.020 . 1 . . . . 225 . . . 5205 1 38 . 1 1 6 6 PRO HA H 1 4.220 0.020 . . . . . . 226 . . . 5205 1 39 . 1 1 6 6 PRO HB2 H 1 1.952 0.020 . . . . . . 226 . . . 5205 1 40 . 1 1 6 6 PRO HB3 H 1 1.554 0.001 . . . . . . 226 . . . 5205 1 41 . 1 1 6 6 PRO HG2 H 1 1.896 0.003 . . . . . . 226 . . . 5205 1 42 . 1 1 6 6 PRO HG3 H 1 1.769 0.020 . . . . . . 226 . . . 5205 1 43 . 1 1 6 6 PRO HD2 H 1 3.616 0.020 . . . . . . 226 . . . 5205 1 44 . 1 1 6 6 PRO HD3 H 1 3.466 0.001 . . . . . . 226 . . . 5205 1 45 . 1 1 7 7 ASP H H 1 8.537 0.020 . . . . . . 227 . . . 5205 1 46 . 1 1 7 7 ASP HA H 1 4.377 0.001 . . . . . . 227 . . . 5205 1 47 . 1 1 7 7 ASP HB2 H 1 2.658 0.020 . . . . . . 227 . . . 5205 1 48 . 1 1 7 7 ASP HB3 H 1 2.318 0.020 . . . . . . 227 . . . 5205 1 49 . 1 1 8 8 PRO HA H 1 4.273 0.020 . . . . . . 228 . . . 5205 1 50 . 1 1 8 8 PRO HB2 H 1 2.142 0.020 . . . . . . 228 . . . 5205 1 51 . 1 1 8 8 PRO HB3 H 1 1.878 0.003 . . . . . . 228 . . . 5205 1 52 . 1 1 8 8 PRO HG2 H 1 1.896 0.020 . . . . . . 228 . . . 5205 1 53 . 1 1 8 8 PRO HG3 H 1 1.806 0.020 . . . . . . 228 . . . 5205 1 54 . 1 1 8 8 PRO HD2 H 1 3.929 0.020 . . . . . . 228 . . . 5205 1 55 . 1 1 8 8 PRO HD3 H 1 3.851 0.003 . . . . . . 228 . . . 5205 1 56 . 1 1 9 9 ASP H H 1 8.248 0.020 . . . . . . 229 . . . 5205 1 57 . 1 1 9 9 ASP HA H 1 4.587 0.002 . . . . . . 229 . . . 5205 1 58 . 1 1 9 9 ASP HB2 H 1 2.635 0.020 . . . . . . 229 . . . 5205 1 59 . 1 1 9 9 ASP HB3 H 1 2.424 0.002 . . . . . . 229 . . . 5205 1 60 . 1 1 10 10 ALA H H 1 7.130 0.020 . . . . . . 230 . . . 5205 1 61 . 1 1 10 10 ALA HA H 1 4.200 0.020 . . . . . . 230 . . . 5205 1 62 . 1 1 10 10 ALA HB1 H 1 1.461 0.003 . 1 . . . . 230 . . . 5205 1 63 . 1 1 10 10 ALA HB2 H 1 1.461 0.003 . 1 . . . . 230 . . . 5205 1 64 . 1 1 10 10 ALA HB3 H 1 1.461 0.003 . 1 . . . . 230 . . . 5205 1 65 . 1 1 11 11 LYS H H 1 8.353 0.020 . . . . . . 231 . . . 5205 1 66 . 1 1 11 11 LYS HA H 1 4.174 0.004 . . . . . . 231 . . . 5205 1 67 . 1 1 11 11 LYS HB2 H 1 1.453 0.006 . . . . . . 231 . . . 5205 1 68 . 1 1 11 11 LYS HB3 H 1 1.376 0.001 . . . . . . 231 . . . 5205 1 69 . 1 1 11 11 LYS HG2 H 1 1.166 0.002 . 1 . . . . 231 . . . 5205 1 70 . 1 1 11 11 LYS HG3 H 1 1.166 0.002 . 1 . . . . 231 . . . 5205 1 71 . 1 1 11 11 LYS HD2 H 1 1.686 0.002 . 1 . . . . 231 . . . 5205 1 72 . 1 1 11 11 LYS HD3 H 1 1.686 0.002 . 1 . . . . 231 . . . 5205 1 73 . 1 1 11 11 LYS HE2 H 1 2.797 0.002 . 1 . . . . 231 . . . 5205 1 74 . 1 1 11 11 LYS HE3 H 1 2.797 0.002 . 1 . . . . 231 . . . 5205 1 75 . 1 1 12 12 LYS H H 1 7.800 0.020 . . . . . . 232 . . . 5205 1 76 . 1 1 12 12 LYS HA H 1 1.803 0.020 . . . . . . 232 . . . 5205 1 77 . 1 1 12 12 LYS HB2 H 1 0.848 0.020 . . . . . . 232 . . . 5205 1 78 . 1 1 12 12 LYS HB3 H 1 0.804 0.020 . . . . . . 232 . . . 5205 1 79 . 1 1 12 12 LYS HG2 H 1 -0.088 0.001 . . . . . . 232 . . . 5205 1 80 . 1 1 12 12 LYS HG3 H 1 0.288 0.001 . . . . . . 232 . . . 5205 1 81 . 1 1 12 12 LYS HD2 H 1 1.298 0.002 . . . . . . 232 . . . 5205 1 82 . 1 1 12 12 LYS HD3 H 1 1.198 0.002 . . . . . . 232 . . . 5205 1 83 . 1 1 12 12 LYS HE2 H 1 2.696 0.020 . . . . . . 232 . . . 5205 1 84 . 1 1 12 12 LYS HE3 H 1 2.620 0.002 . . . . . . 232 . . . 5205 1 85 . 1 1 13 13 PRO HA H 1 4.123 0.001 . . . . . . 233 . . . 5205 1 86 . 1 1 13 13 PRO HB2 H 1 2.351 0.002 . . . . . . 233 . . . 5205 1 87 . 1 1 13 13 PRO HB3 H 1 1.925 0.020 . . . . . . 233 . . . 5205 1 88 . 1 1 13 13 PRO HG2 H 1 2.433 0.020 . . . . . . 233 . . . 5205 1 89 . 1 1 13 13 PRO HG3 H 1 2.179 0.020 . . . . . . 233 . . . 5205 1 90 . 1 1 13 13 PRO HD2 H 1 3.116 0.020 . . . . . . 233 . . . 5205 1 91 . 1 1 13 13 PRO HD3 H 1 2.438 0.020 . . . . . . 233 . . . 5205 1 92 . 1 1 14 14 GLU H H 1 8.907 0.001 . . . . . . 234 . . . 5205 1 93 . 1 1 14 14 GLU HA H 1 3.847 0.020 . . . . . . 234 . . . 5205 1 94 . 1 1 14 14 GLU HB2 H 1 1.897 0.002 . . . . . . 234 . . . 5205 1 95 . 1 1 14 14 GLU HB3 H 1 1.832 0.004 . . . . . . 234 . . . 5205 1 96 . 1 1 14 14 GLU HG2 H 1 2.186 0.002 . 1 . . . . 234 . . . 5205 1 97 . 1 1 14 14 GLU HG3 H 1 2.186 0.002 . 1 . . . . 234 . . . 5205 1 98 . 1 1 15 15 ASP H H 1 8.205 0.020 . . . . . . 235 . . . 5205 1 99 . 1 1 15 15 ASP HA H 1 4.488 0.002 . . . . . . 235 . . . 5205 1 100 . 1 1 15 15 ASP HB2 H 1 2.751 0.004 . . . . . . 235 . . . 5205 1 101 . 1 1 15 15 ASP HB3 H 1 2.442 0.002 . . . . . . 235 . . . 5205 1 102 . 1 1 16 16 TRP H H 1 7.310 0.020 . . . . . . 236 . . . 5205 1 103 . 1 1 16 16 TRP HA H 1 3.938 0.020 . . . . . . 236 . . . 5205 1 104 . 1 1 16 16 TRP HB2 H 1 3.065 0.003 . . . . . . 236 . . . 5205 1 105 . 1 1 16 16 TRP HB3 H 1 2.789 0.020 . . . . . . 236 . . . 5205 1 106 . 1 1 16 16 TRP HD1 H 1 6.916 0.001 . . . . . . 236 . . . 5205 1 107 . 1 1 16 16 TRP HE3 H 1 7.462 0.020 . . . . . . 236 . . . 5205 1 108 . 1 1 16 16 TRP HE1 H 1 10.547 0.020 . . . . . . 236 . . . 5205 1 109 . 1 1 16 16 TRP HZ3 H 1 7.212 0.020 . . . . . . 236 . . . 5205 1 110 . 1 1 16 16 TRP HZ2 H 1 7.229 0.020 . . . . . . 236 . . . 5205 1 111 . 1 1 16 16 TRP HH2 H 1 7.104 0.002 . . . . . . 236 . . . 5205 1 112 . 1 1 17 17 ASP H H 1 8.447 0.020 . . . . . . 237 . . . 5205 1 113 . 1 1 17 17 ASP HA H 1 4.648 0.002 . . . . . . 237 . . . 5205 1 114 . 1 1 17 17 ASP HB2 H 1 2.543 0.002 . . . . . . 237 . . . 5205 1 115 . 1 1 17 17 ASP HB3 H 1 2.157 0.003 . . . . . . 237 . . . 5205 1 116 . 1 1 18 18 GLU H H 1 8.965 0.020 . . . . . . 238 . . . 5205 1 117 . 1 1 18 18 GLU HA H 1 4.208 0.001 . . . . . . 238 . . . 5205 1 118 . 1 1 18 18 GLU HB2 H 1 1.993 0.003 . . . . . . 238 . . . 5205 1 119 . 1 1 18 18 GLU HB3 H 1 1.898 0.004 . . . . . . 238 . . . 5205 1 120 . 1 1 18 18 GLU HG2 H 1 2.394 0.020 . 1 . . . . 238 . . . 5205 1 121 . 1 1 18 18 GLU HG3 H 1 2.394 0.020 . 1 . . . . 238 . . . 5205 1 122 . 1 1 19 19 GLU H H 1 8.039 0.020 . . . . . . 239 . . . 5205 1 123 . 1 1 19 19 GLU HA H 1 3.860 0.020 . . . . . . 239 . . . 5205 1 124 . 1 1 19 19 GLU HG2 H 1 2.173 0.020 . . . . . . 239 . . . 5205 1 125 . 1 1 19 19 GLU HG3 H 1 2.089 0.020 . . . . . . 239 . . . 5205 1 126 . 1 1 19 19 GLU HB2 H 1 1.893 0.020 . . . . . . 239 . . . 5205 1 127 . 1 1 19 19 GLU HB3 H 1 1.944 0.001 . . . . . . 239 . . . 5205 1 128 . 1 1 20 20 MET H H 1 7.253 0.003 . . . . . . 240 . . . 5205 1 129 . 1 1 20 20 MET HA H 1 4.277 0.020 . . . . . . 240 . . . 5205 1 130 . 1 1 20 20 MET HB2 H 1 1.687 0.020 . . . . . . 240 . . . 5205 1 131 . 1 1 20 20 MET HB3 H 1 1.578 0.020 . . . . . . 240 . . . 5205 1 132 . 1 1 20 20 MET HG2 H 1 2.345 0.020 . . . . . . 240 . . . 5205 1 133 . 1 1 20 20 MET HG3 H 1 2.234 0.020 . . . . . . 240 . . . 5205 1 134 . 1 1 20 20 MET HE1 H 1 1.929 0.020 . 1 . . . . 240 . . . 5205 1 135 . 1 1 20 20 MET HE2 H 1 1.929 0.020 . 1 . . . . 240 . . . 5205 1 136 . 1 1 20 20 MET HE3 H 1 1.929 0.020 . 1 . . . . 240 . . . 5205 1 137 . 1 1 21 21 ASP H H 1 8.341 0.001 . . . . . . 241 . . . 5205 1 138 . 1 1 21 21 ASP HA H 1 4.457 0.020 . . . . . . 241 . . . 5205 1 139 . 1 1 21 21 ASP HB2 H 1 1.792 0.003 . . . . . . 241 . . . 5205 1 140 . 1 1 21 21 ASP HB3 H 1 1.254 0.001 . . . . . . 241 . . . 5205 1 141 . 1 1 22 22 GLY H H 1 7.521 0.020 . . . . . . 242 . . . 5205 1 142 . 1 1 22 22 GLY HA2 H 1 4.153 0.002 . . . . . . 242 . . . 5205 1 143 . 1 1 22 22 GLY HA3 H 1 3.807 0.002 . . . . . . 242 . . . 5205 1 144 . 1 1 23 23 GLU H H 1 8.537 0.020 . . . . . . 243 . . . 5205 1 145 . 1 1 23 23 GLU HA H 1 4.296 0.002 . . . . . . 243 . . . 5205 1 146 . 1 1 23 23 GLU HB2 H 1 1.870 0.003 . . . . . . 243 . . . 5205 1 147 . 1 1 23 23 GLU HB3 H 1 1.827 0.003 . . . . . . 243 . . . 5205 1 148 . 1 1 23 23 GLU HG2 H 1 2.239 0.020 . . . . . . 243 . . . 5205 1 149 . 1 1 23 23 GLU HG3 H 1 2.163 0.003 . . . . . . 243 . . . 5205 1 150 . 1 1 24 24 TRP H H 1 9.139 0.020 . . . . . . 244 . . . 5205 1 151 . 1 1 24 24 TRP HA H 1 3.656 0.020 . . . . . . 244 . . . 5205 1 152 . 1 1 24 24 TRP HB2 H 1 2.439 0.020 . . . . . . 244 . . . 5205 1 153 . 1 1 24 24 TRP HB3 H 1 1.214 0.002 . . . . . . 244 . . . 5205 1 154 . 1 1 24 24 TRP HE3 H 1 6.847 0.003 . . . . . . 244 . . . 5205 1 155 . 1 1 24 24 TRP HE1 H 1 9.866 0.020 . . . . . . 244 . . . 5205 1 156 . 1 1 24 24 TRP HZ3 H 1 6.748 0.020 . . . . . . 244 . . . 5205 1 157 . 1 1 24 24 TRP HZ2 H 1 6.931 0.020 . . . . . . 244 . . . 5205 1 158 . 1 1 24 24 TRP HH2 H 1 6.647 0.020 . . . . . . 244 . . . 5205 1 159 . 1 1 25 25 GLU H H 1 6.992 0.020 . . . . . . 245 . . . 5205 1 160 . 1 1 25 25 GLU HA H 1 4.019 0.020 . . . . . . 245 . . . 5205 1 161 . 1 1 25 25 GLU HB2 H 1 1.481 0.020 . . . . . . 245 . . . 5205 1 162 . 1 1 25 25 GLU HB3 H 1 1.342 0.020 . . . . . . 245 . . . 5205 1 163 . 1 1 25 25 GLU HG2 H 1 1.811 0.020 . 1 . . . . 245 . . . 5205 1 164 . 1 1 25 25 GLU HG3 H 1 1.811 0.020 . 1 . . . . 245 . . . 5205 1 165 . 1 1 26 26 PRO HA H 1 3.492 0.002 . . . . . . 246 . . . 5205 1 166 . 1 1 26 26 PRO HB2 H 1 2.034 0.003 . . . . . . 246 . . . 5205 1 167 . 1 1 26 26 PRO HB3 H 1 1.545 0.004 . . . . . . 246 . . . 5205 1 168 . 1 1 26 26 PRO HG2 H 1 1.704 0.004 . . . . . . 246 . . . 5205 1 169 . 1 1 26 26 PRO HG3 H 1 1.644 0.004 . . . . . . 246 . . . 5205 1 170 . 1 1 26 26 PRO HD2 H 1 3.170 0.001 . . . . . . 246 . . . 5205 1 171 . 1 1 26 26 PRO HD3 H 1 2.926 0.002 . . . . . . 246 . . . 5205 1 172 . 1 1 27 27 PRO HA H 1 4.222 0.020 . . . . . . 247 . . . 5205 1 173 . 1 1 27 27 PRO HB2 H 1 2.136 0.003 . . . . . . 247 . . . 5205 1 174 . 1 1 27 27 PRO HB3 H 1 1.774 0.003 . . . . . . 247 . . . 5205 1 175 . 1 1 27 27 PRO HG2 H 1 1.924 0.003 . 1 . . . . 247 . . . 5205 1 176 . 1 1 27 27 PRO HG3 H 1 1.924 0.003 . 1 . . . . 247 . . . 5205 1 177 . 1 1 27 27 PRO HD2 H 1 3.533 0.002 . . . . . . 247 . . . 5205 1 178 . 1 1 27 27 PRO HD3 H 1 3.293 0.020 . . . . . . 247 . . . 5205 1 179 . 1 1 28 28 VAL H H 1 8.041 0.001 . . . . . . 248 . . . 5205 1 180 . 1 1 28 28 VAL HA H 1 4.376 0.001 . . . . . . 248 . . . 5205 1 181 . 1 1 28 28 VAL HB H 1 1.685 0.020 . . . . . . 248 . . . 5205 1 182 . 1 1 28 28 VAL HG11 H 1 0.524 0.005 . 1 . . . . 248 . . . 5205 1 183 . 1 1 28 28 VAL HG12 H 1 0.524 0.005 . 1 . . . . 248 . . . 5205 1 184 . 1 1 28 28 VAL HG13 H 1 0.524 0.005 . 1 . . . . 248 . . . 5205 1 185 . 1 1 28 28 VAL HG21 H 1 0.548 0.005 . 1 . . . . 248 . . . 5205 1 186 . 1 1 28 28 VAL HG22 H 1 0.548 0.005 . 1 . . . . 248 . . . 5205 1 187 . 1 1 28 28 VAL HG23 H 1 0.548 0.005 . 1 . . . . 248 . . . 5205 1 188 . 1 1 29 29 ILE H H 1 8.868 0.020 . . . . . . 249 . . . 5205 1 189 . 1 1 29 29 ILE HA H 1 4.449 0.001 . . . . . . 249 . . . 5205 1 190 . 1 1 29 29 ILE HB H 1 1.821 0.001 . . . . . . 249 . . . 5205 1 191 . 1 1 29 29 ILE HG21 H 1 0.743 0.002 . 1 . . . . 249 . . . 5205 1 192 . 1 1 29 29 ILE HG22 H 1 0.743 0.002 . 1 . . . . 249 . . . 5205 1 193 . 1 1 29 29 ILE HG23 H 1 0.743 0.002 . 1 . . . . 249 . . . 5205 1 194 . 1 1 29 29 ILE HG12 H 1 1.189 0.020 . . . . . . 249 . . . 5205 1 195 . 1 1 29 29 ILE HG13 H 1 0.783 0.020 . . . . . . 249 . . . 5205 1 196 . 1 1 29 29 ILE HD11 H 1 0.592 0.020 . 1 . . . . 249 . . . 5205 1 197 . 1 1 29 29 ILE HD12 H 1 0.592 0.020 . 1 . . . . 249 . . . 5205 1 198 . 1 1 29 29 ILE HD13 H 1 0.592 0.020 . 1 . . . . 249 . . . 5205 1 199 . 1 1 30 30 GLN H H 1 8.551 0.003 . . . . . . 250 . . . 5205 1 200 . 1 1 30 30 GLN HA H 1 4.032 0.020 . . . . . . 250 . . . 5205 1 201 . 1 1 30 30 GLN HB2 H 1 1.834 0.002 . 1 . . . . 250 . . . 5205 1 202 . 1 1 30 30 GLN HB3 H 1 1.834 0.002 . 1 . . . . 250 . . . 5205 1 203 . 1 1 30 30 GLN HG2 H 1 2.191 0.003 . 1 . . . . 250 . . . 5205 1 204 . 1 1 30 30 GLN HG3 H 1 2.191 0.003 . 1 . . . . 250 . . . 5205 1 205 . 1 1 30 30 GLN HE21 H 1 7.511 0.001 . . . . . . 250 . . . 5205 1 206 . 1 1 30 30 GLN HE22 H 1 6.858 0.004 . . . . . . 250 . . . 5205 1 207 . 1 1 31 31 ASN H H 1 8.445 0.020 . . . . . . 251 . . . 5205 1 208 . 1 1 31 31 ASN HA H 1 4.546 0.003 . . . . . . 251 . . . 5205 1 209 . 1 1 31 31 ASN HB2 H 1 3.000 0.001 . . . . . . 251 . . . 5205 1 210 . 1 1 31 31 ASN HB3 H 1 2.359 0.001 . . . . . . 251 . . . 5205 1 211 . 1 1 31 31 ASN HD21 H 1 8.219 0.002 . . . . . . 251 . . . 5205 1 212 . 1 1 31 31 ASN HD22 H 1 7.548 0.020 . . . . . . 251 . . . 5205 1 213 . 1 1 32 32 PRO HA H 1 4.296 0.020 . . . . . . 252 . . . 5205 1 214 . 1 1 32 32 PRO HB2 H 1 2.234 0.001 . . . . . . 252 . . . 5205 1 215 . 1 1 32 32 PRO HB3 H 1 1.844 0.002 . . . . . . 252 . . . 5205 1 216 . 1 1 32 32 PRO HG2 H 1 1.929 0.003 . 1 . . . . 252 . . . 5205 1 217 . 1 1 32 32 PRO HG3 H 1 1.929 0.003 . 1 . . . . 252 . . . 5205 1 218 . 1 1 32 32 PRO HD2 H 1 4.028 0.002 . . . . . . 252 . . . 5205 1 219 . 1 1 32 32 PRO HD3 H 1 3.832 0.002 . . . . . . 252 . . . 5205 1 220 . 1 1 33 33 GLU H H 1 7.547 0.020 . . . . . . 253 . . . 5205 1 221 . 1 1 33 33 GLU HA H 1 4.089 0.002 . . . . . . 253 . . . 5205 1 222 . 1 1 33 33 GLU HB2 H 1 1.973 0.020 . . . . . . 253 . . . 5205 1 223 . 1 1 33 33 GLU HB3 H 1 1.653 0.020 . . . . . . 253 . . . 5205 1 224 . 1 1 33 33 GLU HG2 H 1 2.148 0.020 . . . . . . 253 . . . 5205 1 225 . 1 1 33 33 GLU HG3 H 1 2.028 0.002 . . . . . . 253 . . . 5205 1 226 . 1 1 34 34 TYR H H 1 7.657 0.020 . . . . . . 254 . . . 5205 1 227 . 1 1 34 34 TYR HA H 1 4.097 0.002 . . . . . . 254 . . . 5205 1 228 . 1 1 34 34 TYR HB2 H 1 2.886 0.002 . 1 . . . . 254 . . . 5205 1 229 . 1 1 34 34 TYR HB3 H 1 2.886 0.002 . 1 . . . . 254 . . . 5205 1 230 . 1 1 34 34 TYR HD1 H 1 6.897 0.020 . 1 . . . . 254 . . . 5205 1 231 . 1 1 34 34 TYR HD2 H 1 6.897 0.020 . 1 . . . . 254 . . . 5205 1 232 . 1 1 34 34 TYR HE1 H 1 6.644 0.020 . 1 . . . . 254 . . . 5205 1 233 . 1 1 34 34 TYR HE2 H 1 6.644 0.020 . 1 . . . . 254 . . . 5205 1 234 . 1 1 35 35 LYS H H 1 8.032 0.020 . . . . . . 255 . . . 5205 1 235 . 1 1 35 35 LYS HA H 1 4.100 0.001 . . . . . . 255 . . . 5205 1 236 . 1 1 35 35 LYS HB2 H 1 1.667 0.002 . . . . . . 255 . . . 5205 1 237 . 1 1 35 35 LYS HB3 H 1 1.414 0.005 . . . . . . 255 . . . 5205 1 238 . 1 1 35 35 LYS HG2 H 1 1.195 0.020 . . . . . . 255 . . . 5205 1 239 . 1 1 35 35 LYS HG3 H 1 1.138 0.003 . . . . . . 255 . . . 5205 1 240 . 1 1 35 35 LYS HD2 H 1 1.649 0.002 . . . . . . 255 . . . 5205 1 241 . 1 1 35 35 LYS HD3 H 1 1.459 0.002 . . . . . . 255 . . . 5205 1 242 . 1 1 35 35 LYS HE2 H 1 2.890 0.002 . 1 . . . . 255 . . . 5205 1 243 . 1 1 35 35 LYS HE3 H 1 2.890 0.002 . 1 . . . . 255 . . . 5205 1 244 . 1 1 36 36 GLY H H 1 6.691 0.003 . . . . . . 256 . . . 5205 1 245 . 1 1 36 36 GLY HA2 H 1 3.502 0.002 . . . . . . 256 . . . 5205 1 246 . 1 1 36 36 GLY HA3 H 1 3.403 0.004 . . . . . . 256 . . . 5205 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant _Coupling_constant_list.Entry_ID 5205 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5205 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 LYS H . . . . 1 1 1 1 LYS HA . . . 10.0 . . 1.0 . . . . . . . . . . . 5205 1 2 3JHNHA . 1 1 3 3 GLU H . . . . 1 1 3 3 GLU HA . . . 7.1 . . 1.0 . . . . . . . . . . . 5205 1 3 3JHNHA . 1 1 4 4 HIS H . . . . 1 1 4 4 HIS HA . . . 11.7 . . 1.0 . . . . . . . . . . . 5205 1 4 3JHNHA . 1 1 5 5 ILE H . . . . 1 1 5 5 ILE HA . . . 10.1 . . 1.0 . . . . . . . . . . . 5205 1 5 3JHAHB . 1 1 6 6 PRO HA . . . . 1 1 6 6 PRO HB . . . 7.7 . . 1.0 . . . . . . . . . . . 5205 1 6 3JHAHB . 1 1 6 6 PRO HA . . . . 1 1 6 6 PRO HB . . . 9.2 . . 1.0 . . . . . . . . . . . 5205 1 7 2JHBHB . 1 1 6 6 PRO HB2 . . . . 1 1 6 6 PRO HB3 . . . 14.3 . . 2.0 . . . . . . . . . . . 5205 1 8 3JHNHA . 1 1 7 7 ASP H . . . . 1 1 7 7 ASP HA . . . 7.9 . . 1.0 . . . . . . . . . . . 5205 1 9 3JHAHB . 1 1 7 7 ASP HA . . . . 1 1 7 7 ASP HB . . . 11.6 . . 1.0 . . . . . . . . . . . 5205 1 10 3JHAHB . 1 1 7 7 ASP HA . . . . 1 1 7 7 ASP HB . . . 6.5 . . 1.0 . . . . . . . . . . . 5205 1 11 2JHBHB . 1 1 7 7 ASP HB2 . . . . 1 1 7 7 ASP HB3 . . . 17.5 . . 2.0 . . . . . . . . . . . 5205 1 12 3JHNHA . 1 1 9 9 ASP H . . . . 1 1 9 9 ASP HA . . . 9.1 . . 1.0 . . . . . . . . . . . 5205 1 13 3JHNHA . 1 1 10 10 ALA H . . . . 1 1 10 10 ALA HA . . . 10.8 . . 1.0 . . . . . . . . . . . 5205 1 14 3JHAHB . 1 1 10 10 ALA HA . . . . 1 1 10 10 ALA HB . . . 12.5 . . 2.0 . . . . . . . . . . . 5205 1 15 3JHNHA . 1 1 11 11 LYS H . . . . 1 1 11 11 LYS HA . . . 10.3 . . 1.0 . . . . . . . . . . . 5205 1 16 3JHNHA . 1 1 14 14 GLU H . . . . 1 1 14 14 GLU HA . . . 7.6 . . 1.0 . . . . . . . . . . . 5205 1 17 3JHNHA . 1 1 15 15 ASP H . . . . 1 1 15 15 ASP HA . . . 10.0 . . 1.0 . . . . . . . . . . . 5205 1 18 3JHNHA . 1 1 16 16 TRP H . . . . 1 1 16 16 TRP HA . . . 7.4 . . 1.0 . . . . . . . . . . . 5205 1 19 3JHAHB . 1 1 16 16 TRP HA . . . . 1 1 16 16 TRP HB . . . 6.0 . . 1.0 . . . . . . . . . . . 5205 1 20 3JHAHB . 1 1 16 16 TRP HA . . . . 1 1 16 16 TRP HB . . . 13.4 . . 2.0 . . . . . . . . . . . 5205 1 21 2JHBHB . 1 1 16 16 TRP HB2 . . . . 1 1 16 16 TRP HB3 . . . 11.4 . . 2.0 . . . . . . . . . . . 5205 1 22 3JHNHA . 1 1 17 17 ASP H . . . . 1 1 17 17 ASP HA . . . 11.0 . . 1.0 . . . . . . . . . . . 5205 1 23 3JHNHA . 1 1 18 18 GLU H . . . . 1 1 18 18 GLU HA . . . 11.2 . . 1.0 . . . . . . . . . . . 5205 1 24 3JHNHA . 1 1 19 19 GLU H . . . . 1 1 19 19 GLU HA . . . 8.7 . . 1.0 . . . . . . . . . . . 5205 1 25 3JHNHA . 1 1 20 20 MET H . . . . 1 1 20 20 MET HA . . . 11.3 . . 1.0 . . . . . . . . . . . 5205 1 26 2JHBHB . 1 1 20 20 MET HB2 . . . . 1 1 20 20 MET HB3 . . . 13.3 . . 2.0 . . . . . . . . . . . 5205 1 27 3JHNHA . 1 1 21 21 ASP H . . . . 1 1 21 21 ASP HA . . . 10.3 . . 1.0 . . . . . . . . . . . 5205 1 28 3JHNHA . 1 1 22 22 GLY H . . . . 1 1 22 22 GLY HA . . . 6.5 . . 1.0 . . . . . . . . . . . 5205 1 29 3JHNHA . 1 1 22 22 GLY H . . . . 1 1 22 22 GLY HA . . . 9.8 . . 1.0 . . . . . . . . . . . 5205 1 30 2JHAHA . 1 1 22 22 GLY HA2 . . . . 1 1 22 22 GLY HA3 . . . 19.0 . . 2.0 . . . . . . . . . . . 5205 1 31 3JHNHA . 1 1 23 23 GLU H . . . . 1 1 23 23 GLU HA . . . 8.0 . . 1.0 . . . . . . . . . . . 5205 1 32 3JHNHA . 1 1 24 24 TRP H . . . . 1 1 24 24 TRP HA . . . 9.6 . . 1.0 . . . . . . . . . . . 5205 1 33 3JHNHA . 1 1 25 25 GLU H . . . . 1 1 25 25 GLU HA . . . 10.5 . . 1.0 . . . . . . . . . . . 5205 1 34 3JHAHB . 1 1 25 25 GLU HA . . . . 1 1 25 25 GLU HB . . . 6.1 . . 1.0 . . . . . . . . . . . 5205 1 35 3JHAHB . 1 1 25 25 GLU HA . . . . 1 1 25 25 GLU HB . . . 14.6 . . 1.0 . . . . . . . . . . . 5205 1 36 2JHBHB . 1 1 25 25 GLU HB2 . . . . 1 1 25 25 GLU HB3 . . . 10.6 . . 2.0 . . . . . . . . . . . 5205 1 37 3JHAHB . 1 1 27 27 PRO HA . . . . 1 1 27 27 PRO HB . . . 6.1 . . 1.0 . . . . . . . . . . . 5205 1 38 3JHAHB . 1 1 27 27 PRO HA . . . . 1 1 27 27 PRO HB . . . 8.9 . . 1.0 . . . . . . . . . . . 5205 1 39 2JHBHB . 1 1 27 27 PRO HB2 . . . . 1 1 27 27 PRO HB3 . . . 13.6 . . 2.0 . . . . . . . . . . . 5205 1 40 3JHNHA . 1 1 28 28 VAL H . . . . 1 1 28 28 VAL HA . . . 10.1 . . 1.0 . . . . . . . . . . . 5205 1 41 3JHAHB . 1 1 28 28 VAL HA . . . . 1 1 28 28 VAL HB . . . 16.7 . . 2.0 . . . . . . . . . . . 5205 1 42 3JHNHA . 1 1 29 29 ILE H . . . . 1 1 29 29 ILE HA . . . 13.1 . . 2.0 . . . . . . . . . . . 5205 1 43 3JHNHA . 1 1 30 30 GLN H . . . . 1 1 30 30 GLN HA . . . 8.5 . . 1.0 . . . . . . . . . . . 5205 1 44 3JHAHB . 1 1 30 30 GLN HA . . . . 1 1 30 30 GLN HB2 . . . 14.0 . . 2.0 . . . . . . . . . . . 5205 1 45 3JHAHB . 1 1 30 30 GLN HA . . . . 1 1 30 30 GLN HB3 . . . 14.0 . . 2.0 . . . . . . . . . . . 5205 1 46 3JHNHA . 1 1 31 31 ASN H . . . . 1 1 31 31 ASN HA . . . 9.5 . . 1.0 . . . . . . . . . . . 5205 1 47 3JHNHA . 1 1 33 33 GLU H . . . . 1 1 33 33 GLU HA . . . 14.1 . . 2.0 . . . . . . . . . . . 5205 1 48 3JHNHA . 1 1 34 34 TYR H . . . . 1 1 34 34 TYR HA . . . 9.5 . . 1.0 . . . . . . . . . . . 5205 1 49 3JHAHB . 1 1 34 34 TYR HA . . . . 1 1 34 34 TYR HB2 . . . 17.2 . . 2.0 . . . . . . . . . . . 5205 1 50 3JHAHB . 1 1 34 34 TYR HA . . . . 1 1 34 34 TYR HB3 . . . 17.2 . . 2.0 . . . . . . . . . . . 5205 1 51 3JHNHA . 1 1 35 35 LYS H . . . . 1 1 35 35 LYS HA . . . 10.2 . . 1.0 . . . . . . . . . . . 5205 1 52 3JHNHA . 1 1 36 36 GLY H . . . . 1 1 36 36 GLY HA . . . 6.6 . . 1.0 . . . . . . . . . . . 5205 1 53 3JHNHA . 1 1 36 36 GLY H . . . . 1 1 36 36 GLY HA . . . 7.1 . . 1.0 . . . . . . . . . . . 5205 1 54 2JHAHA . 1 1 36 36 GLY HA2 . . . . 1 1 36 36 GLY HA3 . . . 17.3 . . 2.0 . . . . . . . . . . . 5205 1 stop_ save_