data_6857 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6857 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'MBP immunodomiant peptide in 100mM KCl' 'Structure analysis' 'structure analysis of an immunodominat peptide of MBP (FF2) in 100mM KCl' 6857 1 2 'MBP immunodomiant peptide in 30% TFE-d2' 'Structure analysis' 'structure analysis of an immunodominat peptide of MBP (FF2) in 30% TFE-d2' 6857 1 3 'MBP immunodomiant peptide in 100mM DPC-d38' 'Structure analysis' 'structure analysis of an immunodominat peptide of MBP (FF2) in 100mM DPC-d38' 6857 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 'amphipatic helix' 6857 1 2 'immunodominant epitope' 6857 1 3 'multiple sclerosis' 6857 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6857 _Entry.Title ; Solution structure of an immunodominant epitope of myelin basic protein (MBP) - Conformational dependence on environment of an intrinsically unstructured protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-09 _Entry.Accession_date 2005-10-10 _Entry.Last_release_date 2006-04-20 _Entry.Original_release_date 2006-04-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Christophe Fares . . . 6857 2 David Libich . S. . 6857 3 George Harauz . . . 6857 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 6857 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 6857 '1H chemical shifts' 391 6857 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 . . 2006-04-20 2005-10-09 original author . 6857 stop_ save_ ############### # Citations # ############### save_Primary_Citation _Citation.Sf_category citations _Citation.Sf_framecode Primary_Citation _Citation.Entry_ID 6857 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16420483 _Citation.Full_citation . _Citation.Title 'Solution NMR structure of an immunodominant epitope of myelin basic protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 273 _Citation.Journal_issue 3 _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 601 _Citation.Page_last 614 _Citation.Year 2006 _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 Christophe Fares . . . 6857 1 2 David Libich . S. . 6857 1 3 George Harauz . . . 6857 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amphipathic helix' 6857 1 'correlation spectroscopy' 6857 1 'immunodominant epitope' 6857 1 'multiple sclerosis' 6857 1 'myelin basic protein' 6857 1 'solution NMR' 6857 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6857 _Assembly.ID 1 _Assembly.Name 'FF2 immunodominant peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 2141.4 _Assembly.Enzyme_commission_number . _Assembly.Details ; an 18mer peptide derived from the immunodominat epitope (81-98, human numbering) of myelin basic protein ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6857 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 FF2 1 $MBP_immunodominant_polypeptide . . yes native no no . . . 6857 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'imunodominant epitope of mylin basic protein' 6857 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MBP_immunodominant_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode MBP_immunodominant_polypeptide _Entity.Entry_ID 6857 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FF2 _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 QDENPVVHFFKNIVTPRT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 2141.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 15131 . MBP . . . . . 100.00 176 100.00 100.00 6.14e-04 . . . . 6857 1 2 no BMRB 18520 . "S72-S107 peptide of 18.5kDa murine MBP" . . . . . 100.00 36 100.00 100.00 1.98e-03 . . . . 6857 1 3 no BMRB 19186 . S72-S107 . . . . . 100.00 36 100.00 100.00 1.98e-03 . . . . 6857 1 4 no BMRB 20062 . Myelin_Basic_Protein . . . . . 88.89 17 100.00 100.00 2.33e-01 . . . . 6857 1 5 no BMRB 6100 . rmMBP . . . . . 100.00 176 100.00 100.00 6.14e-04 . . . . 6857 1 6 no PDB 1BX2 . "Crystal Structure Of Hla-Dr2 (Dra0101,Drb11501) Complexed With A Peptide From Human Myelin Basic Protein" . . . . . 83.33 15 100.00 100.00 9.04e-01 . . . . 6857 1 7 no PDB 1FV1 . "Structural Basis For The Binding Of An Immunodominant Peptide From Myelin Basic Protein In Different Registers By Two Hla-Dr2 A" . . . . . 83.33 20 100.00 100.00 1.16e+00 . . . . 6857 1 8 no PDB 1YMM . "TcrHLA-Dr2bMBP-Peptide Complex" . . . . . 83.33 23 100.00 100.00 8.05e-01 . . . . 6857 1 9 no PDB 2LUG . "Solution Nmr Structure Of A S72-s107 Peptide Of 18.5kda Murine Myelin Basic Protein (mbp) In Association With Dodecylphosphocho" . . . . . 100.00 36 100.00 100.00 1.98e-03 . . . . 6857 1 10 no PDB 3PL6 . "Structure Of Autoimmune Tcr Hy.1b11 In Complex With Hla-Dq1 And Mbp 85-99" . . . . . 83.33 268 100.00 100.00 8.11e-01 . . . . 6857 1 11 no DBJ BAB23830 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 100.00 100.00 1.13e-03 . . . . 6857 1 12 no DBJ BAC37705 . "unnamed protein product [Mus musculus]" . . . . . 100.00 154 100.00 100.00 1.61e-03 . . . . 6857 1 13 no DBJ BAE28256 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 100.00 100.00 1.13e-03 . . . . 6857 1 14 no DBJ BAE87162 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 160 100.00 100.00 3.93e-04 . . . . 6857 1 15 no DBJ BAE87443 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 140 100.00 100.00 2.12e-03 . . . . 6857 1 16 no EMBL CAA10804 . "myelin basic protein [Rattus norvegicus]" . . . . . 100.00 128 100.00 100.00 1.22e-03 . . . . 6857 1 17 no EMBL CAA10805 . "myelin basic protein [Rattus norvegicus]" . . . . . 100.00 154 100.00 100.00 1.70e-03 . . . . 6857 1 18 no EMBL CAA10806 . "myelin basic protein [Rattus norvegicus]" . . . . . 100.00 169 100.00 100.00 2.55e-04 . . . . 6857 1 19 no EMBL CAA10807 . "myelin basic protein [Rattus norvegicus]" . . . . . 100.00 195 100.00 100.00 5.58e-04 . . . . 6857 1 20 no EMBL CAA35179 . "myelin basic protein [Homo sapiens]" . . . . . 100.00 197 100.00 100.00 6.64e-04 . . . . 6857 1 21 no GB AAA37720 . "alternate [Mus musculus]" . . . . . 100.00 250 100.00 100.00 5.72e-03 . . . . 6857 1 22 no GB AAA39496 . "18.5 kd myelin basic protein, partial [Mus musculus]" . . . . . 100.00 169 100.00 100.00 2.47e-04 . . . . 6857 1 23 no GB AAA39497 . "14 kd myelin basic protein, partial [Mus musculus]" . . . . . 100.00 128 100.00 100.00 1.13e-03 . . . . 6857 1 24 no GB AAA39499 . "14 kd myelin basic protein [Mus musculus]" . . . . . 100.00 128 100.00 100.00 1.13e-03 . . . . 6857 1 25 no GB AAA39500 . "17 kd myelin basic protein [Mus musculus]" . . . . . 100.00 154 100.00 100.00 1.61e-03 . . . . 6857 1 26 no PRF 0411226A . "fibroblast growth factor G 44-166" . . . . . 100.00 123 100.00 100.00 1.62e-04 . . . . 6857 1 27 no PRF 1003243A . "protein 21.5K,myelin basic" . . . . . 100.00 199 100.00 100.00 2.92e-04 . . . . 6857 1 28 no PRF 1102236A . "protein,myelin basic" . . . . . 100.00 172 100.00 100.00 3.29e-04 . . . . 6857 1 29 no REF NP_001001546 . "myelin basic protein [Sus scrofa]" . . . . . 100.00 173 100.00 100.00 3.14e-04 . . . . 6857 1 30 no REF NP_001020252 . "myelin basic protein isoform 1 [Homo sapiens]" . . . . . 100.00 197 100.00 100.00 6.64e-04 . . . . 6857 1 31 no REF NP_001020261 . "myelin basic protein isoform 3 [Homo sapiens]" . . . . . 100.00 171 100.00 100.00 2.68e-04 . . . . 6857 1 32 no REF NP_001020263 . "myelin basic protein isoform 4 [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 5.16e-04 . . . . 6857 1 33 no REF NP_001020272 . "Golli-MBP isoform 1 [Homo sapiens]" . . . . . 100.00 304 100.00 100.00 2.60e-03 . . . . 6857 1 34 no SP P02686 . "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein; AltName: Full=Myelin membrane encephalitogenic " . . . . . 100.00 304 100.00 100.00 2.60e-03 . . . . 6857 1 35 no SP P02687 . "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=20 kDa microtubule-stabilizing protein; AltName: Full=Myelin A1 pr" . . . . . 100.00 169 100.00 100.00 1.94e-04 . . . . 6857 1 36 no SP P02688 . "RecName: Full=Myelin basic protein; Short=MBP [Rattus norvegicus]" . . . . . 100.00 195 100.00 100.00 5.03e-04 . . . . 6857 1 37 no SP P04370 . "RecName: Full=Myelin basic protein; Short=MBP; AltName: Full=Myelin A1 protein [Mus musculus]" . . . . . 100.00 250 100.00 100.00 5.72e-03 . . . . 6857 1 38 no SP P06906 . "RecName: Full=Myelin basic protein; Short=MBP [Pan troglodytes]" . . . . . 100.00 171 100.00 100.00 2.60e-04 . . . . 6857 1 39 no TPG DAA16031 . "TPA: myelin basic protein [Bos taurus]" . . . . . 100.00 329 100.00 100.00 3.25e-03 . . . . 6857 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 . GLN . 6857 1 2 . ASP . 6857 1 3 . GLU . 6857 1 4 . ASN . 6857 1 5 . PRO . 6857 1 6 . VAL . 6857 1 7 . VAL . 6857 1 8 . HIS . 6857 1 9 . PHE . 6857 1 10 . PHE . 6857 1 11 . LYS . 6857 1 12 . ASN . 6857 1 13 . ILE . 6857 1 14 . VAL . 6857 1 15 . THR . 6857 1 16 . PRO . 6857 1 17 . ARG . 6857 1 18 . THR . 6857 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 . GLN 1 1 6857 1 . ASP 2 2 6857 1 . GLU 3 3 6857 1 . ASN 4 4 6857 1 . PRO 5 5 6857 1 . VAL 6 6 6857 1 . VAL 7 7 6857 1 . HIS 8 8 6857 1 . PHE 9 9 6857 1 . PHE 10 10 6857 1 . LYS 11 11 6857 1 . ASN 12 12 6857 1 . ILE 13 13 6857 1 . VAL 14 14 6857 1 . THR 15 15 6857 1 . PRO 16 16 6857 1 . ARG 17 17 6857 1 . THR 18 18 6857 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 6857 _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 $MBP_immunodominant_polypeptide . 10090 organism yes 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 6857 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 6857 _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 $MBP_immunodominant_polypeptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthesised using F-moc peptide chemistry' . . 6857 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6857 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'FF2 in aqueous solution' _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 FF2 no . . 1 $MBP_immunodominant_polypeptide . protein 2 . . mM . . . . 6857 1 2 KCl no . . . . . salt 100 . . mM . . . . 6857 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6857 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'FF2 in organic solution' _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 FF2 . . . 1 $MBP_immunodominant_polypeptide . protein 5 . . mM . . . . 6857 2 2 TFE [U-2H] . . . . . solvent 30 . . % . . . . 6857 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6857 _Sample.ID 3 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'FF2 in micelles' _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 FF2 . . . 1 $MBP_immunodominant_polypeptide . protein 1 . . mM . . . . 6857 3 2 DPC [U-2H] . . . . . lipid 100 . . mM . . . . 6857 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6857 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'conditions of FF2 in KCl' 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 pH 6857 1 temperature 298 0.1 K 6857 1 stop_ save_ save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 6857 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'conditions of FF2 in TFE' 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 pH 6857 2 temperature 300 0.1 K 6857 2 stop_ save_ save_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_3 _Sample_condition_list.Entry_ID 6857 _Sample_condition_list.ID 3 _Sample_condition_list.Details 'conditions of FF2 in DPC' 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 pH 6857 3 temperature 318 0.1 K 6857 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6857 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker 'Milton, Ontario, Canada' http://www.bruker.ca 6857 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6857 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6857 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.111 _Software.Details 'T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'UCSF NMR Lab' . http://www.cgl.ucsf.edu/home/sparky/ 6857 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6857 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 6857 _Software.ID 3 _Software.Name ARIA _Software.Version 2.0 _Software.Details 'JP Linge, SI O'Donoghue and M Nilges. Assigning Ambiguous NOEs with ARIA. Methods in Enzymology (2001), 339, 71-90.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Jens Linge, Michael Nilges' . http://www.pasteur.fr/recherche/unites/Binfs/aria/ 6857 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation/refinement' 6857 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 6857 _Software.ID 4 _Software.Name CNS _Software.Version 2.0 _Software.Details 'JP Linge, SI O'Donoghue and M Nilges. Assigning Ambiguous NOEs with ARIA. Methods in Enzymology (2001), 339, 71-90.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Jens Linge, Michael Nilges' . http://www.pasteur.fr/recherche/unites/Binfs/aria/ 6857 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation/refinement' 6857 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Spectrometer _NMR_spectrometer.Entry_ID 6857 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6857 _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-TOCSY (using DIPSI-2)' no . . . . . . . . . . . . . . . . . . . . 1 $Spectrometer . . . . . . . . . . . . . . . . 6857 1 2 2D-NOESY no . . . . . . . . . . . . . . . . . . . . 1 $Spectrometer . . . . . . . . . . . . . . . . 6857 1 3 '1H-13C HSQC (natural abundance)' no . . . . . . . . . . . . . . . . . . . . 1 $Spectrometer . . . . . . . . . . . . . . . . 6857 1 stop_ save_ save_2D-TOCSY_(using_DIPSI-2) _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D-TOCSY_(using_DIPSI-2) _NMR_spec_expt.Entry_ID 6857 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D-TOCSY (using DIPSI-2)' _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 1 _NMR_spec_expt.NMR_spectrometer_label $Spectrometer _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_2D-NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D-NOESY _NMR_spec_expt.Entry_ID 6857 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 2D-NOESY _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 1 _NMR_spec_expt.NMR_spectrometer_label $Spectrometer _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_1H-13C_HSQC_(natural_abundance) _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 1H-13C_HSQC_(natural_abundance) _NMR_spec_expt.Entry_ID 6857 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-13C HSQC (natural abundance)' _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 1 _NMR_spec_expt.NMR_spectrometer_label $Spectrometer _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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6857 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The 13C chemical shifts were referenced indiretly to TPS using the shift ratio 0.25144954. ; 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 TPS 'methyl protons' . . . . ppm 0 external indirect 0.25144954 'outside sample' . . . . . . . . 6857 1 H 1 TPS 'methyl protons' . . . . ppm 0 external indirect 1.0 'outside sample' . . . . . . . . 6857 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6857 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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-TOCSY (using DIPSI-2)' 1 $sample_1 isotropic 6857 1 3 '1H-13C HSQC (natural abundance)' 1 $sample_1 isotropic 6857 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 $software_2 . . 6857 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 GLN HA H 1 4.126 0.003 . 1 . . . . 1 GLN HA . 6857 1 2 . 1 1 1 1 GLN HB2 H 1 2.211 0.008 . 2 . . . . 1 GLN HB2 . 6857 1 3 . 1 1 1 1 GLN HG2 H 1 2.464 0.006 . 2 . . . . 1 GLN HG2 . 6857 1 4 . 1 1 1 1 GLN CA C 13 55.355 0.001 . 1 . . . . 1 GLN CA . 6857 1 5 . 1 1 1 1 GLN CB C 13 29.366 0.001 . 1 . . . . 1 GLN CB . 6857 1 6 . 1 1 1 1 GLN CG C 13 32.108 0.001 . 1 . . . . 1 GLN CG . 6857 1 7 . 1 1 2 2 ASP H H 1 8.988 0.136 . 1 . . . . 2 ASP H . 6857 1 8 . 1 1 2 2 ASP HA H 1 4.764 0.035 . 1 . . . . 2 ASP HA . 6857 1 9 . 1 1 2 2 ASP HB2 H 1 2.976 0.011 . 1 . . . . 2 ASP HB2 . 6857 1 10 . 1 1 2 2 ASP HB3 H 1 2.893 0.004 . 1 . . . . 2 ASP HB3 . 6857 1 11 . 1 1 2 2 ASP CA C 13 53.165 0.001 . 1 . . . . 2 ASP CA . 6857 1 12 . 1 1 2 2 ASP CB C 13 38.234 0.001 . 1 . . . . 2 ASP CB . 6857 1 13 . 1 1 3 3 GLU H H 1 8.592 0.020 . 1 . . . . 3 GLU H . 6857 1 14 . 1 1 3 3 GLU HA H 1 4.435 0.006 . 1 . . . . 3 GLU HA . 6857 1 15 . 1 1 3 3 GLU HB2 H 1 2.155 0.006 . 1 . . . . 3 GLU HB2 . 6857 1 16 . 1 1 3 3 GLU HB3 H 1 1.987 0.003 . 1 . . . . 3 GLU HB3 . 6857 1 17 . 1 1 3 3 GLU HG2 H 1 2.487 0.005 . 1 . . . . 3 GLU HG2 . 6857 1 18 . 1 1 3 3 GLU CA C 13 56.005 0.001 . 1 . . . . 3 GLU CA . 6857 1 19 . 1 1 3 3 GLU CB C 13 28.906 0.046 . 1 . . . . 3 GLU CB . 6857 1 20 . 1 1 3 3 GLU CG C 13 32.746 0.001 . 1 . . . . 3 GLU CG . 6857 1 21 . 1 1 4 4 ASN H H 1 8.443 0.019 . 1 . . . . 4 ASN H . 6857 1 22 . 1 1 4 4 ASN HA H 1 4.998 0.003 . 1 . . . . 4 ASN HA . 6857 1 23 . 1 1 4 4 ASN HB2 H 1 2.851 0.003 . 1 . . . . 4 ASN HB2 . 6857 1 24 . 1 1 4 4 ASN HB3 H 1 2.714 0.007 . 1 . . . . 4 ASN HB3 . 6857 1 25 . 1 1 4 4 ASN CA C 13 51.577 0.001 . 1 . . . . 4 ASN CA . 6857 1 26 . 1 1 4 4 ASN CB C 13 38.923 0.001 . 1 . . . . 4 ASN CB . 6857 1 27 . 1 1 5 5 PRO HA H 1 4.468 0.010 . 1 . . . . 5 PRO HA . 6857 1 28 . 1 1 5 5 PRO HB2 H 1 2.330 0.001 . 1 . . . . 5 PRO HB2 . 6857 1 29 . 1 1 5 5 PRO HB3 H 1 2.293 0.005 . 1 . . . . 5 PRO HB3 . 6857 1 30 . 1 1 5 5 PRO HG2 H 1 2.033 0.008 . 1 . . . . 5 PRO HG2 . 6857 1 31 . 1 1 5 5 PRO HG3 H 1 1.943 0.034 . 1 . . . . 5 PRO HG3 . 6857 1 32 . 1 1 5 5 PRO HD2 H 1 3.817 0.035 . 1 . . . . 5 PRO HD2 . 6857 1 33 . 1 1 5 5 PRO HD3 H 1 3.746 0.008 . 1 . . . . 5 PRO HD3 . 6857 1 34 . 1 1 5 5 PRO CA C 13 63.465 0.001 . 1 . . . . 5 PRO CA . 6857 1 35 . 1 1 5 5 PRO CB C 13 32.272 0.001 . 1 . . . . 5 PRO CB . 6857 1 36 . 1 1 5 5 PRO CG C 13 27.412 0.001 . 1 . . . . 5 PRO CG . 6857 1 37 . 1 1 5 5 PRO CD C 13 50.929 0.147 . 1 . . . . 5 PRO CD . 6857 1 38 . 1 1 6 6 VAL H H 1 8.165 0.022 . 1 . . . . 6 VAL H . 6857 1 39 . 1 1 6 6 VAL HA H 1 4.037 0.021 . 1 . . . . 6 VAL HA . 6857 1 40 . 1 1 6 6 VAL HB H 1 1.960 0.048 . 1 . . . . 6 VAL HB . 6857 1 41 . 1 1 6 6 VAL HG11 H 1 0.809 0.074 . 2 . . . . 6 VAL HG1 . 6857 1 42 . 1 1 6 6 VAL HG12 H 1 0.809 0.074 . 2 . . . . 6 VAL HG1 . 6857 1 43 . 1 1 6 6 VAL HG13 H 1 0.809 0.074 . 2 . . . . 6 VAL HG1 . 6857 1 44 . 1 1 6 6 VAL HG21 H 1 0.885 0.043 . 2 . . . . 6 VAL HG2 . 6857 1 45 . 1 1 6 6 VAL HG22 H 1 0.885 0.043 . 2 . . . . 6 VAL HG2 . 6857 1 46 . 1 1 6 6 VAL HG23 H 1 0.885 0.043 . 2 . . . . 6 VAL HG2 . 6857 1 47 . 1 1 6 6 VAL CA C 13 62.458 0.001 . 1 . . . . 6 VAL CA . 6857 1 48 . 1 1 6 6 VAL CB C 13 32.657 0.001 . 1 . . . . 6 VAL CB . 6857 1 49 . 1 1 6 6 VAL CG1 C 13 20.707 0.001 . 1 . . . . 6 VAL CG1 . 6857 1 50 . 1 1 6 6 VAL CG2 C 13 20.823 0.001 . 1 . . . . 6 VAL CG2 . 6857 1 51 . 1 1 7 7 VAL H H 1 8.061 0.022 . 1 . . . . 7 VAL H . 6857 1 52 . 1 1 7 7 VAL HA H 1 4.029 0.008 . 1 . . . . 7 VAL HA . 6857 1 53 . 1 1 7 7 VAL HB H 1 1.925 0.007 . 1 . . . . 7 VAL HB . 6857 1 54 . 1 1 7 7 VAL HG11 H 1 0.760 0.004 . 2 . . . . 7 VAL HG1 . 6857 1 55 . 1 1 7 7 VAL HG12 H 1 0.760 0.004 . 2 . . . . 7 VAL HG1 . 6857 1 56 . 1 1 7 7 VAL HG13 H 1 0.760 0.004 . 2 . . . . 7 VAL HG1 . 6857 1 57 . 1 1 7 7 VAL HG21 H 1 0.877 0.014 . 2 . . . . 7 VAL HG2 . 6857 1 58 . 1 1 7 7 VAL HG22 H 1 0.877 0.014 . 2 . . . . 7 VAL HG2 . 6857 1 59 . 1 1 7 7 VAL HG23 H 1 0.877 0.014 . 2 . . . . 7 VAL HG2 . 6857 1 60 . 1 1 7 7 VAL CA C 13 62.297 0.001 . 1 . . . . 7 VAL CA . 6857 1 61 . 1 1 7 7 VAL CB C 13 30.903 0.001 . 1 . . . . 7 VAL CB . 6857 1 62 . 1 1 7 7 VAL CG1 C 13 21.058 0.001 . 1 . . . . 7 VAL CG1 . 6857 1 63 . 1 1 7 7 VAL CG2 C 13 17.630 0.001 . 1 . . . . 7 VAL CG2 . 6857 1 64 . 1 1 8 8 HIS H H 1 8.273 0.001 . 1 . . . . 8 HIS H . 6857 1 65 . 1 1 8 8 HIS HA H 1 4.668 0.017 . 1 . . . . 8 HIS HA . 6857 1 66 . 1 1 8 8 HIS HB2 H 1 3.067 0.004 . 1 . . . . 8 HIS HB2 . 6857 1 67 . 1 1 8 8 HIS HB3 H 1 3.067 0.004 . 1 . . . . 8 HIS HB3 . 6857 1 68 . 1 1 8 8 HIS HD2 H 1 7.220 0.007 . 1 . . . . 8 HIS HD2 . 6857 1 69 . 1 1 8 8 HIS HE1 H 1 8.628 0.004 . 1 . . . . 8 HIS HE1 . 6857 1 70 . 1 1 8 8 HIS CA C 13 54.719 0.001 . 1 . . . . 8 HIS CA . 6857 1 71 . 1 1 8 8 HIS CB C 13 29.471 0.001 . 1 . . . . 8 HIS CB . 6857 1 72 . 1 1 8 8 HIS CD2 C 13 120.110 0.001 . 1 . . . . 8 HIS CD2 . 6857 1 73 . 1 1 8 8 HIS CE1 C 13 136.418 0.001 . 1 . . . . 8 HIS CE1 . 6857 1 74 . 1 1 8 8 HIS HD1 H 1 8.474 0.013 . 1 . . . . 8 HIS ND1 . 6857 1 75 . 1 1 9 9 PHE H H 1 8.305 0.029 . 1 . . . . 9 PHE H . 6857 1 76 . 1 1 9 9 PHE HA H 1 4.612 0.088 . 1 . . . . 9 PHE HA . 6857 1 77 . 1 1 9 9 PHE HB2 H 1 3.019 0.006 . 1 . . . . 9 PHE HB2 . 6857 1 78 . 1 1 9 9 PHE HB3 H 1 2.932 0.015 . 1 . . . . 9 PHE HB3 . 6857 1 79 . 1 1 9 9 PHE HD1 H 1 7.208 0.011 . 1 . . . . 9 PHE HD1 . 6857 1 80 . 1 1 9 9 PHE HD2 H 1 7.208 0.011 . 1 . . . . 9 PHE HD2 . 6857 1 81 . 1 1 9 9 PHE HE1 H 1 7.072 0.006 . 1 . . . . 9 PHE HE1 . 6857 1 82 . 1 1 9 9 PHE HE2 H 1 7.072 0.006 . 1 . . . . 9 PHE HE2 . 6857 1 83 . 1 1 9 9 PHE CA C 13 57.724 0.001 . 1 . . . . 9 PHE CA . 6857 1 84 . 1 1 9 9 PHE CB C 13 38.213 0.013 . 1 . . . . 9 PHE CB . 6857 1 85 . 1 1 9 9 PHE CD1 C 13 133.584 0.001 . 1 . . . . 9 PHE CD1 . 6857 1 86 . 1 1 9 9 PHE CD2 C 13 133.584 0.001 . 1 . . . . 9 PHE CD2 . 6857 1 87 . 1 1 9 9 PHE CE1 C 13 118.247 0.001 . 1 . . . . 9 PHE CE1 . 6857 1 88 . 1 1 9 9 PHE CE2 C 13 118.247 0.001 . 1 . . . . 9 PHE CE2 . 6857 1 89 . 1 1 10 10 PHE H H 1 8.295 0.015 . 1 . . . . 10 PHE H . 6857 1 90 . 1 1 10 10 PHE HA H 1 4.583 0.005 . 1 . . . . 10 PHE HA . 6857 1 91 . 1 1 10 10 PHE HB2 H 1 3.095 0.004 . 1 . . . . 10 PHE HB2 . 6857 1 92 . 1 1 10 10 PHE HB3 H 1 2.956 0.004 . 1 . . . . 10 PHE HB3 . 6857 1 93 . 1 1 10 10 PHE HD1 H 1 7.259 0.005 . 1 . . . . 10 PHE HD1 . 6857 1 94 . 1 1 10 10 PHE HD2 H 1 7.259 0.005 . 1 . . . . 10 PHE HD2 . 6857 1 95 . 1 1 10 10 PHE HE1 H 1 7.093 0.037 . 1 . . . . 10 PHE HE1 . 6857 1 96 . 1 1 10 10 PHE HE2 H 1 7.093 0.037 . 1 . . . . 10 PHE HE2 . 6857 1 97 . 1 1 10 10 PHE CA C 13 57.521 0.001 . 1 . . . . 10 PHE CA . 6857 1 98 . 1 1 10 10 PHE CB C 13 39.406 0.037 . 1 . . . . 10 PHE CB . 6857 1 99 . 1 1 10 10 PHE CD1 C 13 133.854 0.001 . 1 . . . . 10 PHE CD1 . 6857 1 100 . 1 1 10 10 PHE CD2 C 13 133.854 0.001 . 1 . . . . 10 PHE CD2 . 6857 1 101 . 1 1 10 10 PHE CE1 C 13 118.034 0.001 . 1 . . . . 10 PHE CE1 . 6857 1 102 . 1 1 10 10 PHE CE2 C 13 118.034 0.001 . 1 . . . . 10 PHE CE2 . 6857 1 103 . 1 1 11 11 LYS H H 1 8.215 0.017 . 1 . . . . 11 LYS H . 6857 1 104 . 1 1 11 11 LYS HA H 1 4.239 0.005 . 1 . . . . 11 LYS HA . 6857 1 105 . 1 1 11 11 LYS HB2 H 1 1.795 0.004 . 1 . . . . 11 LYS HB2 . 6857 1 106 . 1 1 11 11 LYS HB3 H 1 1.795 0.004 . 1 . . . . 11 LYS HB3 . 6857 1 107 . 1 1 11 11 LYS HG2 H 1 1.395 0.008 . 1 . . . . 11 LYS HG2 . 6857 1 108 . 1 1 11 11 LYS HG3 H 1 1.395 0.008 . 1 . . . . 11 LYS HG3 . 6857 1 109 . 1 1 11 11 LYS HD2 H 1 1.714 0.006 . 1 . . . . 11 LYS HD2 . 6857 1 110 . 1 1 11 11 LYS HD3 H 1 1.714 0.006 . 1 . . . . 11 LYS HD3 . 6857 1 111 . 1 1 11 11 LYS HE2 H 1 3.020 0.004 . 1 . . . . 11 LYS HE2 . 6857 1 112 . 1 1 11 11 LYS HE3 H 1 3.020 0.004 . 1 . . . . 11 LYS HE3 . 6857 1 113 . 1 1 11 11 LYS HZ1 H 1 7.582 0.019 . 1 . . . . 11 LYS HZ . 6857 1 114 . 1 1 11 11 LYS HZ2 H 1 7.582 0.019 . 1 . . . . 11 LYS HZ . 6857 1 115 . 1 1 11 11 LYS HZ3 H 1 7.582 0.019 . 1 . . . . 11 LYS HZ . 6857 1 116 . 1 1 11 11 LYS CA C 13 56.348 0.001 . 1 . . . . 11 LYS CA . 6857 1 117 . 1 1 11 11 LYS CB C 13 33.476 0.001 . 1 . . . . 11 LYS CB . 6857 1 118 . 1 1 11 11 LYS CG C 13 24.830 0.001 . 1 . . . . 11 LYS CG . 6857 1 119 . 1 1 11 11 LYS CD C 13 29.309 0.001 . 1 . . . . 11 LYS CD . 6857 1 120 . 1 1 11 11 LYS CE C 13 40.793 1.457 . 1 . . . . 11 LYS CE . 6857 1 121 . 1 1 12 12 ASN H H 1 8.449 0.012 . 1 . . . . 12 ASN H . 6857 1 122 . 1 1 12 12 ASN HA H 1 4.691 0.004 . 1 . . . . 12 ASN HA . 6857 1 123 . 1 1 12 12 ASN HB2 H 1 2.836 0.004 . 1 . . . . 12 ASN HB2 . 6857 1 124 . 1 1 12 12 ASN HB3 H 1 2.748 0.013 . 1 . . . . 12 ASN HB3 . 6857 1 125 . 1 1 12 12 ASN CA C 13 53.417 0.001 . 1 . . . . 12 ASN CA . 6857 1 126 . 1 1 12 12 ASN CB C 13 38.943 0.001 . 1 . . . . 12 ASN CB . 6857 1 127 . 1 1 13 13 ILE H H 1 8.132 0.018 . 1 . . . . 13 ILE H . 6857 1 128 . 1 1 13 13 ILE HA H 1 4.227 0.003 . 1 . . . . 13 ILE HA . 6857 1 129 . 1 1 13 13 ILE HB H 1 1.893 0.006 . 1 . . . . 13 ILE HB . 6857 1 130 . 1 1 13 13 ILE HG12 H 1 1.195 0.005 . 1 . . . . 13 ILE HG12 . 6857 1 131 . 1 1 13 13 ILE HG21 H 1 1.472 0.006 . 1 . . . . 13 ILE HG2 . 6857 1 132 . 1 1 13 13 ILE HG22 H 1 1.472 0.006 . 1 . . . . 13 ILE HG2 . 6857 1 133 . 1 1 13 13 ILE HG23 H 1 1.472 0.006 . 1 . . . . 13 ILE HG2 . 6857 1 134 . 1 1 13 13 ILE HD11 H 1 0.901 0.007 . 1 . . . . 13 ILE HD1 . 6857 1 135 . 1 1 13 13 ILE HD12 H 1 0.901 0.007 . 1 . . . . 13 ILE HD1 . 6857 1 136 . 1 1 13 13 ILE HD13 H 1 0.901 0.007 . 1 . . . . 13 ILE HD1 . 6857 1 137 . 1 1 13 13 ILE CA C 13 61.152 0.001 . 1 . . . . 13 ILE CA . 6857 1 138 . 1 1 13 13 ILE CB C 13 39.018 0.001 . 1 . . . . 13 ILE CB . 6857 1 139 . 1 1 13 13 ILE CG1 C 13 27.263 0.001 . 1 . . . . 13 ILE CG1 . 6857 1 140 . 1 1 13 13 ILE CD1 C 13 13.001 0.001 . 1 . . . . 13 ILE CD1 . 6857 1 141 . 1 1 14 14 VAL H H 1 8.275 0.058 . 1 . . . . 14 VAL H . 6857 1 142 . 1 1 14 14 VAL HA H 1 4.194 0.040 . 1 . . . . 14 VAL HA . 6857 1 143 . 1 1 14 14 VAL HB H 1 2.068 0.003 . 1 . . . . 14 VAL HB . 6857 1 144 . 1 1 14 14 VAL HG11 H 1 0.828 0.034 . 2 . . . . 14 VAL HG1 . 6857 1 145 . 1 1 14 14 VAL HG12 H 1 0.828 0.034 . 2 . . . . 14 VAL HG1 . 6857 1 146 . 1 1 14 14 VAL HG13 H 1 0.828 0.034 . 2 . . . . 14 VAL HG1 . 6857 1 147 . 1 1 14 14 VAL HG21 H 1 0.938 0.010 . 2 . . . . 14 VAL HG2 . 6857 1 148 . 1 1 14 14 VAL HG22 H 1 0.938 0.010 . 2 . . . . 14 VAL HG2 . 6857 1 149 . 1 1 14 14 VAL HG23 H 1 0.938 0.010 . 2 . . . . 14 VAL HG2 . 6857 1 150 . 1 1 14 14 VAL CA C 13 62.304 0.001 . 1 . . . . 14 VAL CA . 6857 1 151 . 1 1 14 14 VAL CB C 13 32.880 0.001 . 1 . . . . 14 VAL CB . 6857 1 152 . 1 1 14 14 VAL CG1 C 13 21.157 0.037 . 1 . . . . 14 VAL CG1 . 6857 1 153 . 1 1 15 15 THR H H 1 8.301 0.019 . 1 . . . . 15 THR H . 6857 1 154 . 1 1 15 15 THR HA H 1 4.625 0.008 . 1 . . . . 15 THR HA . 6857 1 155 . 1 1 15 15 THR HB H 1 4.162 0.008 . 1 . . . . 15 THR HB . 6857 1 156 . 1 1 15 15 THR HG21 H 1 1.278 0.006 . 1 . . . . 15 THR HG2 . 6857 1 157 . 1 1 15 15 THR HG22 H 1 1.278 0.006 . 1 . . . . 15 THR HG2 . 6857 1 158 . 1 1 15 15 THR HG23 H 1 1.278 0.006 . 1 . . . . 15 THR HG2 . 6857 1 159 . 1 1 15 15 THR CA C 13 59.860 0.001 . 1 . . . . 15 THR CA . 6857 1 160 . 1 1 15 15 THR CB C 13 69.845 0.001 . 1 . . . . 15 THR CB . 6857 1 161 . 1 1 15 15 THR CG2 C 13 21.520 0.001 . 1 . . . . 15 THR CG2 . 6857 1 162 . 1 1 16 16 PRO HA H 1 4.461 0.005 . 1 . . . . 16 PRO HA . 6857 1 163 . 1 1 16 16 PRO HG2 H 1 2.083 0.004 . 1 . . . . 16 PRO HG2 . 6857 1 164 . 1 1 16 16 PRO HG3 H 1 1.961 0.003 . 1 . . . . 16 PRO HG3 . 6857 1 165 . 1 1 16 16 PRO HD2 H 1 3.911 0.004 . 1 . . . . 16 PRO HD2 . 6857 1 166 . 1 1 16 16 PRO HD3 H 1 3.762 0.005 . 1 . . . . 16 PRO HD3 . 6857 1 167 . 1 1 16 16 PRO CA C 13 63.261 0.001 . 1 . . . . 16 PRO CA . 6857 1 168 . 1 1 16 16 PRO CB C 13 32.357 0.001 . 1 . . . . 16 PRO CB . 6857 1 169 . 1 1 16 16 PRO CG C 13 27.665 0.001 . 1 . . . . 16 PRO CG . 6857 1 170 . 1 1 16 16 PRO CD C 13 51.273 0.001 . 1 . . . . 16 PRO CD . 6857 1 171 . 1 1 17 17 ARG H H 1 8.486 0.018 . 1 . . . . 17 ARG H . 6857 1 172 . 1 1 17 17 ARG HA H 1 4.442 0.009 . 1 . . . . 17 ARG HA . 6857 1 173 . 1 1 17 17 ARG HB2 H 1 1.934 0.003 . 1 . . . . 17 ARG HB2 . 6857 1 174 . 1 1 17 17 ARG HB3 H 1 1.934 0.003 . 1 . . . . 17 ARG HB3 . 6857 1 175 . 1 1 17 17 ARG HG2 H 1 1.843 0.006 . 1 . . . . 17 ARG HG2 . 6857 1 176 . 1 1 17 17 ARG HG3 H 1 1.743 0.003 . 1 . . . . 17 ARG HG3 . 6857 1 177 . 1 1 17 17 ARG HE H 1 7.199 0.009 . 1 . . . . 17 ARG HE . 6857 1 178 . 1 1 17 17 ARG CA C 13 56.146 0.001 . 1 . . . . 17 ARG CA . 6857 1 179 . 1 1 17 17 ARG CB C 13 32.393 0.001 . 1 . . . . 17 ARG CB . 6857 1 180 . 1 1 17 17 ARG CG C 13 30.945 0.001 . 1 . . . . 17 ARG CG . 6857 1 181 . 1 1 17 17 ARG CD C 13 43.441 0.001 . 1 . . . . 17 ARG CD . 6857 1 182 . 1 1 18 18 THR H H 1 8.178 0.016 . 1 . . . . 18 THR H . 6857 1 183 . 1 1 18 18 THR HA H 1 4.485 0.004 . 1 . . . . 18 THR HA . 6857 1 184 . 1 1 18 18 THR HB H 1 4.426 0.003 . 1 . . . . 18 THR HB . 6857 1 185 . 1 1 18 18 THR HG21 H 1 1.221 0.002 . 1 . . . . 18 THR HG2 . 6857 1 186 . 1 1 18 18 THR HG22 H 1 1.221 0.002 . 1 . . . . 18 THR HG2 . 6857 1 187 . 1 1 18 18 THR HG23 H 1 1.221 0.002 . 1 . . . . 18 THR HG2 . 6857 1 188 . 1 1 18 18 THR CA C 13 61.032 0.001 . 1 . . . . 18 THR CA . 6857 1 189 . 1 1 18 18 THR CB C 13 70.128 0.001 . 1 . . . . 18 THR CB . 6857 1 190 . 1 1 18 18 THR CG2 C 13 21.702 0.001 . 1 . . . . 18 THR CG2 . 6857 1 stop_ save_ save_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 6857 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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-TOCSY (using DIPSI-2)' 2 $sample_2 isotropic 6857 2 3 '1H-13C HSQC (natural abundance)' 2 $sample_2 isotropic 6857 2 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 $software_2 . . 6857 2 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 GLN H H 1 8.038 0.001 . 1 . . . . 1 GLN H . 6857 2 2 . 1 1 1 1 GLN HA H 1 4.443 0.13 . 1 . . . . 1 GLN HA . 6857 2 3 . 1 1 1 1 GLN HB2 H 1 2.312 0.021 . 1 . . . . 1 GLN HB2 . 6857 2 4 . 1 1 1 1 GLN HB3 H 1 2.312 0.001 . 1 . . . . 1 GLN HB3 . 6857 2 5 . 1 1 1 1 GLN HG2 H 1 2.766 0.009 . 1 . . . . 1 GLN HG2 . 6857 2 6 . 1 1 1 1 GLN HG3 H 1 2.645 0.002 . 1 . . . . 1 GLN HG3 . 6857 2 7 . 1 1 1 1 GLN CA C 13 59.2 0.1 . 1 . . . . 1 GLN CA . 6857 2 8 . 1 1 2 2 ASP H H 1 8.686 0.003 . 1 . . . . 2 ASP H . 6857 2 9 . 1 1 2 2 ASP HA H 1 4.932 0.009 . 1 . . . . 2 ASP HA . 6857 2 10 . 1 1 2 2 ASP HB2 H 1 3.092 0.001 . 1 . . . . 2 ASP HB2 . 6857 2 11 . 1 1 2 2 ASP HB3 H 1 3.092 0.001 . 1 . . . . 2 ASP HB3 . 6857 2 12 . 1 1 2 2 ASP CA C 13 52.5 0.1 . 1 . . . . 2 ASP CA . 6857 2 13 . 1 1 3 3 GLU H H 1 8.56 0.001 . 1 . . . . 3 GLU H . 6857 2 14 . 1 1 3 3 GLU HA H 1 4.626 0.002 . 1 . . . . 3 GLU HA . 6857 2 15 . 1 1 3 3 GLU HB2 H 1 2.312 0.002 . 1 . . . . 3 GLU HB2 . 6857 2 16 . 1 1 3 3 GLU HB3 H 1 2.163 0.013 . 1 . . . . 3 GLU HB3 . 6857 2 17 . 1 1 3 3 GLU HG2 H 1 2.657 0.006 . 1 . . . . 3 GLU HG2 . 6857 2 18 . 1 1 3 3 GLU HG3 H 1 2.651 0.001 . 1 . . . . 3 GLU HG3 . 6857 2 19 . 1 1 3 3 GLU CA C 13 55.2 0.1 . 1 . . . . 3 GLU CA . 6857 2 20 . 1 1 4 4 ASN H H 1 8.378 0.001 . 1 . . . . 4 ASN H . 6857 2 21 . 1 1 4 4 ASN HA H 1 5.134 0.006 . 1 . . . . 4 ASN HA . 6857 2 22 . 1 1 4 4 ASN HB2 H 1 3.116 0.003 . 1 . . . . 4 ASN HB2 . 6857 2 23 . 1 1 4 4 ASN HB3 H 1 3.122 0.003 . 1 . . . . 4 ASN HB3 . 6857 2 24 . 1 1 4 4 ASN HD21 H 1 6.798 0.001 . 1 . . . . 4 ASN HD21 . 6857 2 25 . 1 1 4 4 ASN HD22 H 1 7.95 0.001 . 1 . . . . 4 ASN HD22 . 6857 2 26 . 1 1 4 4 ASN CA C 13 51.2 0.1 . 1 . . . . 4 ASN CA . 6857 2 27 . 1 1 5 5 PRO HA H 1 4.597 0.015 . 1 . . . . 5 PRO HA . 6857 2 28 . 1 1 5 5 PRO HB2 H 1 2.621 0.007 . 1 . . . . 5 PRO HB2 . 6857 2 29 . 1 1 5 5 PRO HB3 H 1 2.188 0.005 . 1 . . . . 5 PRO HB3 . 6857 2 30 . 1 1 5 5 PRO HG2 H 1 2.306 0.003 . 1 . . . . 5 PRO HG2 . 6857 2 31 . 1 1 5 5 PRO HG3 H 1 2.284 0.001 . 1 . . . . 5 PRO HG3 . 6857 2 32 . 1 1 5 5 PRO HD2 H 1 4.038 0.008 . 1 . . . . 5 PRO HD2 . 6857 2 33 . 1 1 5 5 PRO HD3 H 1 4.15 0.004 . 1 . . . . 5 PRO HD3 . 6857 2 34 . 1 1 5 5 PRO CA C 13 64.3 0.1 . 1 . . . . 5 PRO CA . 6857 2 35 . 1 1 6 6 VAL H H 1 8.11 0.001 . 1 . . . . 6 VAL H . 6857 2 36 . 1 1 6 6 VAL HA H 1 4.018 0.006 . 1 . . . . 6 VAL HA . 6857 2 37 . 1 1 6 6 VAL HB H 1 2.436 0.001 . 1 . . . . 6 VAL HB . 6857 2 38 . 1 1 6 6 VAL HG11 H 1 1.224 0.005 . 2 . . . . 6 VAL HG1 . 6857 2 39 . 1 1 6 6 VAL HG12 H 1 1.224 0.005 . 2 . . . . 6 VAL HG1 . 6857 2 40 . 1 1 6 6 VAL HG13 H 1 1.224 0.005 . 2 . . . . 6 VAL HG1 . 6857 2 41 . 1 1 6 6 VAL HG21 H 1 1.238 0.005 . 2 . . . . 6 VAL HG2 . 6857 2 42 . 1 1 6 6 VAL HG22 H 1 1.238 0.005 . 2 . . . . 6 VAL HG2 . 6857 2 43 . 1 1 6 6 VAL HG23 H 1 1.238 0.005 . 2 . . . . 6 VAL HG2 . 6857 2 44 . 1 1 6 6 VAL CA C 13 64.8 0.1 . 1 . . . . 6 VAL CA . 6857 2 45 . 1 1 7 7 VAL H H 1 7.8 0.001 . 1 . . . . 7 VAL H . 6857 2 46 . 1 1 7 7 VAL HA H 1 3.975 0.011 . 1 . . . . 7 VAL HA . 6857 2 47 . 1 1 7 7 VAL HB H 1 2.296 0.002 . 1 . . . . 7 VAL HB . 6857 2 48 . 1 1 7 7 VAL HG11 H 1 1.241 0.008 . 2 . . . . 7 VAL HG1 . 6857 2 49 . 1 1 7 7 VAL HG12 H 1 1.241 0.008 . 2 . . . . 7 VAL HG1 . 6857 2 50 . 1 1 7 7 VAL HG13 H 1 1.241 0.008 . 2 . . . . 7 VAL HG1 . 6857 2 51 . 1 1 7 7 VAL HG21 H 1 1.189 0.013 . 2 . . . . 7 VAL HG2 . 6857 2 52 . 1 1 7 7 VAL HG22 H 1 1.189 0.013 . 2 . . . . 7 VAL HG2 . 6857 2 53 . 1 1 7 7 VAL HG23 H 1 1.189 0.013 . 2 . . . . 7 VAL HG2 . 6857 2 54 . 1 1 7 7 VAL CA C 13 64.6 0.1 . 1 . . . . 7 VAL CA . 6857 2 55 . 1 1 8 8 HIS H H 1 8.299 0.002 . 1 . . . . 8 HIS H . 6857 2 56 . 1 1 8 8 HIS HA H 1 4.458 0.002 . 1 . . . . 8 HIS HA . 6857 2 57 . 1 1 8 8 HIS HB2 H 1 3.479 0.011 . 1 . . . . 8 HIS HB2 . 6857 2 58 . 1 1 8 8 HIS HB3 H 1 3.685 0.001 . 1 . . . . 8 HIS HB3 . 6857 2 59 . 1 1 8 8 HIS HD1 H 1 7.471 0.002 . 1 . . . . 8 HIS HD1 . 6857 2 60 . 1 1 8 8 HIS HE1 H 1 8.825 0.001 . 1 . . . . 8 HIS HE1 . 6857 2 61 . 1 1 8 8 HIS HE2 H 1 8.524 0.001 . 1 . . . . 8 HIS HE2 . 6857 2 62 . 1 1 8 8 HIS CA C 13 58.3 0.1 . 1 . . . . 8 HIS CA . 6857 2 63 . 1 1 9 9 PHE H H 1 8.304 0.005 . 1 . . . . 9 PHE H . 6857 2 64 . 1 1 9 9 PHE HA H 1 4.455 0.007 . 1 . . . . 9 PHE HA . 6857 2 65 . 1 1 9 9 PHE HB2 H 1 3.406 0.008 . 1 . . . . 9 PHE HB2 . 6857 2 66 . 1 1 9 9 PHE HB3 H 1 3.448 0.009 . 1 . . . . 9 PHE HB3 . 6857 2 67 . 1 1 9 9 PHE HD1 H 1 7.112 0.001 . 3 . . . . 9 PHE HD1 . 6857 2 68 . 1 1 9 9 PHE HD2 H 1 7.11 0.001 . 3 . . . . 9 PHE HD2 . 6857 2 69 . 1 1 9 9 PHE HE1 H 1 7.036 0.002 . 3 . . . . 9 PHE HE1 . 6857 2 70 . 1 1 9 9 PHE HE2 H 1 7.03 0.001 . 3 . . . . 9 PHE HE2 . 6857 2 71 . 1 1 9 9 PHE CA C 13 60.2 0.1 . 1 . . . . 9 PHE CA . 6857 2 72 . 1 1 10 10 PHE H H 1 8.524 0.001 . 1 . . . . 10 PHE H . 6857 2 73 . 1 1 10 10 PHE HA H 1 4.369 0.01 . 1 . . . . 10 PHE HA . 6857 2 74 . 1 1 10 10 PHE HB2 H 1 3.355 0.011 . 1 . . . . 10 PHE HB2 . 6857 2 75 . 1 1 10 10 PHE HB3 H 1 3.315 0.01 . 1 . . . . 10 PHE HB3 . 6857 2 76 . 1 1 10 10 PHE HD1 H 1 7.476 0.002 . 3 . . . . 10 PHE HD1 . 6857 2 77 . 1 1 10 10 PHE HD2 H 1 7.472 0.001 . 3 . . . . 10 PHE HD2 . 6857 2 78 . 1 1 10 10 PHE HE1 H 1 7.191 0.001 . 3 . . . . 10 PHE HE1 . 6857 2 79 . 1 1 10 10 PHE HE2 H 1 7.179 0.01 . 3 . . . . 10 PHE HE2 . 6857 2 80 . 1 1 10 10 PHE CA C 13 60.7 0.1 . 1 . . . . 10 PHE CA . 6857 2 81 . 1 1 11 11 LYS H H 1 8.691 0.001 . 1 . . . . 11 LYS H . 6857 2 82 . 1 1 11 11 LYS HA H 1 4.24 0.009 . 1 . . . . 11 LYS HA . 6857 2 83 . 1 1 11 11 LYS HB2 H 1 2.08 0.003 . 1 . . . . 11 LYS HB2 . 6857 2 84 . 1 1 11 11 LYS HB3 H 1 2.06 0.007 . 1 . . . . 11 LYS HB3 . 6857 2 85 . 1 1 11 11 LYS HG2 H 1 1.84 0.018 . 1 . . . . 11 LYS HG2 . 6857 2 86 . 1 1 11 11 LYS HG3 H 1 1.765 0.001 . 1 . . . . 11 LYS HG3 . 6857 2 87 . 1 1 11 11 LYS HD2 H 1 1.62 0.001 . 1 . . . . 11 LYS HD2 . 6857 2 88 . 1 1 11 11 LYS HD3 H 1 1.674 0.017 . 1 . . . . 11 LYS HD3 . 6857 2 89 . 1 1 11 11 LYS HE2 H 1 3.18 0.001 . 1 . . . . 11 LYS HE2 . 6857 2 90 . 1 1 11 11 LYS HE3 H 1 3.165 0.005 . 1 . . . . 11 LYS HE3 . 6857 2 91 . 1 1 11 11 LYS HZ1 H 1 7.823 0.001 . 1 . . . . 11 LYS HZ . 6857 2 92 . 1 1 11 11 LYS HZ2 H 1 7.823 0.001 . 1 . . . . 11 LYS HZ . 6857 2 93 . 1 1 11 11 LYS HZ3 H 1 7.823 0.001 . 1 . . . . 11 LYS HZ . 6857 2 94 . 1 1 11 11 LYS CA C 13 57.5 0.1 . 1 . . . . 11 LYS CA . 6857 2 95 . 1 1 12 12 ASN H H 1 7.993 0.001 . 1 . . . . 12 ASN H . 6857 2 96 . 1 1 12 12 ASN HA H 1 4.771 0.006 . 1 . . . . 12 ASN HA . 6857 2 97 . 1 1 12 12 ASN HB2 H 1 2.914 0.001 . 1 . . . . 12 ASN HB2 . 6857 2 98 . 1 1 12 12 ASN HB3 H 1 2.924 0.002 . 1 . . . . 12 ASN HB3 . 6857 2 99 . 1 1 12 12 ASN HD21 H 1 7.571 0.001 . 1 . . . . 12 ASN HD21 . 6857 2 100 . 1 1 12 12 ASN HD22 H 1 6.919 0.002 . 1 . . . . 12 ASN HD22 . 6857 2 101 . 1 1 12 12 ASN CA C 13 53.7 0.1 . 1 . . . . 12 ASN CA . 6857 2 102 . 1 1 13 13 ILE H H 1 7.829 0.002 . 1 . . . . 13 ILE H . 6857 2 103 . 1 1 13 13 ILE HA H 1 4.247 0.004 . 1 . . . . 13 ILE HA . 6857 2 104 . 1 1 13 13 ILE HB H 1 2.034 0.002 . 1 . . . . 13 ILE HB . 6857 2 105 . 1 1 13 13 ILE HG12 H 1 1.267 0.007 . 1 . . . . 13 ILE HG12 . 6857 2 106 . 1 1 13 13 ILE HG13 H 1 0.979 0.03 . 1 . . . . 13 ILE HG13 . 6857 2 107 . 1 1 13 13 ILE HG21 H 1 1.557 0.011 . 1 . . . . 13 ILE HG2 . 6857 2 108 . 1 1 13 13 ILE HG22 H 1 1.557 0.011 . 1 . . . . 13 ILE HG2 . 6857 2 109 . 1 1 13 13 ILE HG23 H 1 1.557 0.011 . 1 . . . . 13 ILE HG2 . 6857 2 110 . 1 1 13 13 ILE HD11 H 1 0.893 0.007 . 1 . . . . 13 ILE HD1 . 6857 2 111 . 1 1 13 13 ILE HD12 H 1 0.893 0.007 . 1 . . . . 13 ILE HD1 . 6857 2 112 . 1 1 13 13 ILE HD13 H 1 0.893 0.007 . 1 . . . . 13 ILE HD1 . 6857 2 113 . 1 1 13 13 ILE CA C 13 61.7 0.1 . 1 . . . . 13 ILE CA . 6857 2 114 . 1 1 14 14 VAL H H 1 7.833 0.001 . 1 . . . . 14 VAL H . 6857 2 115 . 1 1 14 14 VAL HA H 1 4.304 0.008 . 1 . . . . 14 VAL HA . 6857 2 116 . 1 1 14 14 VAL HB H 1 2.326 0.003 . 1 . . . . 14 VAL HB . 6857 2 117 . 1 1 14 14 VAL HG11 H 1 1.044 0.008 . 2 . . . . 14 VAL HG1 . 6857 2 118 . 1 1 14 14 VAL HG12 H 1 1.044 0.008 . 2 . . . . 14 VAL HG1 . 6857 2 119 . 1 1 14 14 VAL HG13 H 1 1.044 0.008 . 2 . . . . 14 VAL HG1 . 6857 2 120 . 1 1 14 14 VAL HG21 H 1 1.065 0.007 . 2 . . . . 14 VAL HG2 . 6857 2 121 . 1 1 14 14 VAL HG22 H 1 1.065 0.007 . 2 . . . . 14 VAL HG2 . 6857 2 122 . 1 1 14 14 VAL HG23 H 1 1.065 0.007 . 2 . . . . 14 VAL HG2 . 6857 2 123 . 1 1 14 14 VAL CA C 13 62 0.1 . 1 . . . . 14 VAL CA . 6857 2 124 . 1 1 15 15 THR H H 1 7.905 0.012 . 1 . . . . 15 THR H . 6857 2 125 . 1 1 15 15 THR HA H 1 4.743 0.003 . 1 . . . . 15 THR HA . 6857 2 126 . 1 1 15 15 THR HB H 1 4.417 0.008 . 1 . . . . 15 THR HB . 6857 2 127 . 1 1 15 15 THR HG21 H 1 1.456 0.003 . 1 . . . . 15 THR HG2 . 6857 2 128 . 1 1 15 15 THR HG22 H 1 1.456 0.003 . 1 . . . . 15 THR HG2 . 6857 2 129 . 1 1 15 15 THR HG23 H 1 1.456 0.003 . 1 . . . . 15 THR HG2 . 6857 2 130 . 1 1 15 15 THR CA C 13 59.8 0.1 . 1 . . . . 15 THR CA . 6857 2 131 . 1 1 16 16 PRO HA H 1 4.653 0.003 . 1 . . . . 16 PRO HA . 6857 2 132 . 1 1 16 16 PRO HB2 H 1 2.532 0.002 . 1 . . . . 16 PRO HB2 . 6857 2 133 . 1 1 16 16 PRO HB3 H 1 2.139 0.001 . 1 . . . . 16 PRO HB3 . 6857 2 134 . 1 1 16 16 PRO HG2 H 1 2.242 0.001 . 1 . . . . 16 PRO HG2 . 6857 2 135 . 1 1 16 16 PRO HG3 H 1 2.217 0.003 . 1 . . . . 16 PRO HG3 . 6857 2 136 . 1 1 16 16 PRO HD2 H 1 4.068 0.008 . 1 . . . . 16 PRO HD2 . 6857 2 137 . 1 1 16 16 PRO HD3 H 1 3.873 0.004 . 1 . . . . 16 PRO HD3 . 6857 2 138 . 1 1 16 16 PRO CA C 13 62.7 0.1 . 1 . . . . 16 PRO CA . 6857 2 139 . 1 1 17 17 ARG H H 1 8.437 0.014 . 1 . . . . 17 ARG H . 6857 2 140 . 1 1 17 17 ARG HA H 1 4.663 0.004 . 1 . . . . 17 ARG HA . 6857 2 141 . 1 1 17 17 ARG HB2 H 1 2.157 0.004 . 1 . . . . 17 ARG HB2 . 6857 2 142 . 1 1 17 17 ARG HB3 H 1 2.001 0.003 . 1 . . . . 17 ARG HB3 . 6857 2 143 . 1 1 17 17 ARG HG2 H 1 1.944 0.007 . 1 . . . . 17 ARG HG2 . 6857 2 144 . 1 1 17 17 ARG HG3 H 1 1.91 0.001 . 1 . . . . 17 ARG HG3 . 6857 2 145 . 1 1 17 17 ARG HD2 H 1 3.441 0.008 . 1 . . . . 17 ARG HD2 . 6857 2 146 . 1 1 17 17 ARG HD3 H 1 3.43 0.001 . 1 . . . . 17 ARG HD3 . 6857 2 147 . 1 1 17 17 ARG HE H 1 7.418 0.001 . 1 . . . . 17 ARG HE . 6857 2 148 . 1 1 17 17 ARG CA C 13 55.2 0.1 . 1 . . . . 17 ARG CA . 6857 2 149 . 1 1 18 18 THR H H 1 8.198 0.008 . 1 . . . . 18 THR H . 6857 2 150 . 1 1 18 18 THR HA H 1 4.684 0.001 . 1 . . . . 18 THR HA . 6857 2 151 . 1 1 18 18 THR HB H 1 4.63 0.001 . 1 . . . . 18 THR HB . 6857 2 152 . 1 1 18 18 THR HG21 H 1 1.419 0.008 . 1 . . . . 18 THR HG2 . 6857 2 153 . 1 1 18 18 THR HG22 H 1 1.419 0.008 . 1 . . . . 18 THR HG2 . 6857 2 154 . 1 1 18 18 THR HG23 H 1 1.419 0.008 . 1 . . . . 18 THR HG2 . 6857 2 155 . 1 1 18 18 THR CA C 13 59.9 0.1 . 1 . . . . 18 THR CA . 6857 2 stop_ save_ save_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 6857 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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-TOCSY (using DIPSI-2)' 1 $sample_1 isotropic 6857 3 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 $software_2 . . 6857 3 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 GLN H H 1 8.396 0.001 . 1 . . . . 1 GLN H . 6857 3 2 . 1 1 1 1 GLN HA H 1 4.341 0.001 . 1 . . . . 1 GLN HA . 6857 3 3 . 1 1 1 1 GLN HB2 H 1 1.906 0.001 . 1 . . . . 1 GLN HB2 . 6857 3 4 . 1 1 1 1 GLN HB3 H 1 1.984 0.016 . 1 . . . . 1 GLN HB3 . 6857 3 5 . 1 1 1 1 GLN HG2 H 1 2.26 0.003 . 1 . . . . 1 GLN HG2 . 6857 3 6 . 1 1 1 1 GLN HG3 H 1 2.26 0.003 . 1 . . . . 1 GLN HG3 . 6857 3 7 . 1 1 2 2 ASP H H 1 8.797 0.007 . 1 . . . . 2 ASP H . 6857 3 8 . 1 1 2 2 ASP HA H 1 4.909 0.005 . 1 . . . . 2 ASP HA . 6857 3 9 . 1 1 2 2 ASP HB2 H 1 2.786 0.004 . 1 . . . . 2 ASP HB2 . 6857 3 10 . 1 1 2 2 ASP HB3 H 1 2.976 0.071 . 1 . . . . 2 ASP HB3 . 6857 3 11 . 1 1 3 3 GLU H H 1 8.344 0.005 . 1 . . . . 3 GLU H . 6857 3 12 . 1 1 3 3 GLU HA H 1 4.335 0.009 . 1 . . . . 3 GLU HA . 6857 3 13 . 1 1 3 3 GLU HB2 H 1 1.906 0.014 . 1 . . . . 3 GLU HB2 . 6857 3 14 . 1 1 3 3 GLU HB3 H 1 1.972 0.017 . 1 . . . . 3 GLU HB3 . 6857 3 15 . 1 1 3 3 GLU HG2 H 1 2.243 0.029 . 1 . . . . 3 GLU HG2 . 6857 3 16 . 1 1 3 3 GLU HG3 H 1 2.243 0.029 . 1 . . . . 3 GLU HG3 . 6857 3 17 . 1 1 4 4 ASN H H 1 8.364 0.003 . 1 . . . . 4 ASN H . 6857 3 18 . 1 1 4 4 ASN HA H 1 4.587 0.004 . 1 . . . . 4 ASN HA . 6857 3 19 . 1 1 4 4 ASN HB2 H 1 2.553 0.004 . 1 . . . . 4 ASN HB2 . 6857 3 20 . 1 1 4 4 ASN HB3 H 1 2.662 0.005 . 1 . . . . 4 ASN HB3 . 6857 3 21 . 1 1 5 5 PRO HA H 1 4.434 0.005 . 1 . . . . 5 PRO HA . 6857 3 22 . 1 1 5 5 PRO HB2 H 1 1.903 0.006 . 1 . . . . 5 PRO HB2 . 6857 3 23 . 1 1 5 5 PRO HB3 H 1 2.503 0.006 . 1 . . . . 5 PRO HB3 . 6857 3 24 . 1 1 5 5 PRO HG2 H 1 2.057 0.006 . 1 . . . . 5 PRO HG2 . 6857 3 25 . 1 1 5 5 PRO HG3 H 1 2.175 0.03 . 1 . . . . 5 PRO HG3 . 6857 3 26 . 1 1 5 5 PRO HD2 H 1 3.815 0.009 . 1 . . . . 5 PRO HD2 . 6857 3 27 . 1 1 5 5 PRO HD3 H 1 3.999 0.006 . 1 . . . . 5 PRO HD3 . 6857 3 28 . 1 1 6 6 VAL H H 1 8.262 0.004 . 1 . . . . 6 VAL H . 6857 3 29 . 1 1 6 6 VAL HA H 1 3.773 0.004 . 1 . . . . 6 VAL HA . 6857 3 30 . 1 1 6 6 VAL HB H 1 2.304 0.004 . 1 . . . . 6 VAL HB . 6857 3 31 . 1 1 6 6 VAL HG11 H 1 1.062 0.011 . 1 . . . . 6 VAL HG1 . 6857 3 32 . 1 1 6 6 VAL HG12 H 1 1.062 0.011 . 1 . . . . 6 VAL HG1 . 6857 3 33 . 1 1 6 6 VAL HG13 H 1 1.062 0.011 . 1 . . . . 6 VAL HG1 . 6857 3 34 . 1 1 6 6 VAL HG21 H 1 1.062 0.011 . 1 . . . . 6 VAL HG2 . 6857 3 35 . 1 1 6 6 VAL HG22 H 1 1.062 0.011 . 1 . . . . 6 VAL HG2 . 6857 3 36 . 1 1 6 6 VAL HG23 H 1 1.062 0.011 . 1 . . . . 6 VAL HG2 . 6857 3 37 . 1 1 7 7 VAL H H 1 7.533 0.002 . 1 . . . . 7 VAL H . 6857 3 38 . 1 1 7 7 VAL HA H 1 3.646 0.011 . 1 . . . . 7 VAL HA . 6857 3 39 . 1 1 7 7 VAL HB H 1 2.259 0.01 . 1 . . . . 7 VAL HB . 6857 3 40 . 1 1 7 7 VAL HG11 H 1 1.026 0.007 . 2 . . . . 7 VAL HG1 . 6857 3 41 . 1 1 7 7 VAL HG12 H 1 1.026 0.007 . 2 . . . . 7 VAL HG1 . 6857 3 42 . 1 1 7 7 VAL HG13 H 1 1.026 0.007 . 2 . . . . 7 VAL HG1 . 6857 3 43 . 1 1 7 7 VAL HG21 H 1 1.082 0.006 . 2 . . . . 7 VAL HG2 . 6857 3 44 . 1 1 7 7 VAL HG22 H 1 1.082 0.006 . 2 . . . . 7 VAL HG2 . 6857 3 45 . 1 1 7 7 VAL HG23 H 1 1.082 0.006 . 2 . . . . 7 VAL HG2 . 6857 3 46 . 1 1 8 8 HIS H H 1 7.95 0.002 . 1 . . . . 8 HIS H . 6857 3 47 . 1 1 8 8 HIS HA H 1 4.04 0.005 . 1 . . . . 8 HIS HA . 6857 3 48 . 1 1 8 8 HIS HB2 H 1 3.069 0.018 . 1 . . . . 8 HIS HB2 . 6857 3 49 . 1 1 8 8 HIS HB3 H 1 3.124 0.007 . 1 . . . . 8 HIS HB3 . 6857 3 50 . 1 1 8 8 HIS HD1 H 1 6.909 0.005 . 1 . . . . 8 HIS HD1 . 6857 3 51 . 1 1 8 8 HIS HD2 H 1 7.325 0.008 . 1 . . . . 8 HIS HD2 . 6857 3 52 . 1 1 8 8 HIS HE1 H 1 6.918 0.001 . 1 . . . . 8 HIS HE1 . 6857 3 53 . 1 1 9 9 PHE H H 1 7.937 0.007 . 1 . . . . 9 PHE H . 6857 3 54 . 1 1 9 9 PHE HA H 1 4.161 0.028 . 1 . . . . 9 PHE HA . 6857 3 55 . 1 1 9 9 PHE HB2 H 1 3.167 0.029 . 1 . . . . 9 PHE HB2 . 6857 3 56 . 1 1 9 9 PHE HB3 H 1 3.255 0.028 . 1 . . . . 9 PHE HB3 . 6857 3 57 . 1 1 9 9 PHE HD1 H 1 6.761 0.01 . 1 . . . . 9 PHE HD1 . 6857 3 58 . 1 1 9 9 PHE HD2 H 1 6.761 0.01 . 1 . . . . 9 PHE HD2 . 6857 3 59 . 1 1 9 9 PHE HE1 H 1 6.867 0.006 . 1 . . . . 9 PHE HE1 . 6857 3 60 . 1 1 9 9 PHE HE2 H 1 6.867 0.006 . 1 . . . . 9 PHE HE2 . 6857 3 61 . 1 1 10 10 PHE H H 1 7.936 0.005 . 1 . . . . 10 PHE H . 6857 3 62 . 1 1 10 10 PHE HA H 1 4.183 0.005 . 1 . . . . 10 PHE HA . 6857 3 63 . 1 1 10 10 PHE HB2 H 1 3.132 0.004 . 1 . . . . 10 PHE HB2 . 6857 3 64 . 1 1 10 10 PHE HB3 H 1 3.286 0.002 . 1 . . . . 10 PHE HB3 . 6857 3 65 . 1 1 10 10 PHE HD1 H 1 6.75 0.006 . 1 . . . . 10 PHE HD1 . 6857 3 66 . 1 1 10 10 PHE HD2 H 1 6.75 0.006 . 1 . . . . 10 PHE HD2 . 6857 3 67 . 1 1 10 10 PHE HE1 H 1 6.838 0.051 . 1 . . . . 10 PHE HE1 . 6857 3 68 . 1 1 10 10 PHE HE2 H 1 6.838 0.051 . 1 . . . . 10 PHE HE2 . 6857 3 69 . 1 1 11 11 LYS H H 1 8.449 0.005 . 1 . . . . 11 LYS H . 6857 3 70 . 1 1 11 11 LYS HA H 1 3.906 0.005 . 1 . . . . 11 LYS HA . 6857 3 71 . 1 1 11 11 LYS HB2 H 1 1.668 0.012 . 1 . . . . 11 LYS HB2 . 6857 3 72 . 1 1 11 11 LYS HB3 H 1 1.818 0.005 . 1 . . . . 11 LYS HB3 . 6857 3 73 . 1 1 11 11 LYS HG2 H 1 1.379 0.024 . 1 . . . . 11 LYS HG2 . 6857 3 74 . 1 1 11 11 LYS HG3 H 1 1.379 0.024 . 1 . . . . 11 LYS HG3 . 6857 3 75 . 1 1 11 11 LYS HD2 H 1 1.622 0.016 . 1 . . . . 11 LYS HD2 . 6857 3 76 . 1 1 11 11 LYS HD3 H 1 1.622 0.016 . 1 . . . . 11 LYS HD3 . 6857 3 77 . 1 1 11 11 LYS HE2 H 1 2.924 0.023 . 1 . . . . 11 LYS HE2 . 6857 3 78 . 1 1 11 11 LYS HE3 H 1 2.841 0.017 . 1 . . . . 11 LYS HE3 . 6857 3 79 . 1 1 12 12 ASN H H 1 7.64 0.002 . 1 . . . . 12 ASN H . 6857 3 80 . 1 1 12 12 ASN HA H 1 4.486 0.003 . 1 . . . . 12 ASN HA . 6857 3 81 . 1 1 12 12 ASN HB2 H 1 2.577 0.003 . 1 . . . . 12 ASN HB2 . 6857 3 82 . 1 1 12 12 ASN HB3 H 1 2.656 0.005 . 1 . . . . 12 ASN HB3 . 6857 3 83 . 1 1 13 13 ILE H H 1 7.351 0.003 . 1 . . . . 13 ILE H . 6857 3 84 . 1 1 13 13 ILE HA H 1 3.964 0.003 . 1 . . . . 13 ILE HA . 6857 3 85 . 1 1 13 13 ILE HB H 1 1.792 0.006 . 1 . . . . 13 ILE HB . 6857 3 86 . 1 1 13 13 ILE HG12 H 1 1.065 0.005 . 1 . . . . 13 ILE HG12 . 6857 3 87 . 1 1 13 13 ILE HG13 H 1 1.373 0.004 . 1 . . . . 13 ILE HG13 . 6857 3 88 . 1 1 13 13 ILE HG21 H 1 0.792 0.004 . 1 . . . . 13 ILE HG2 . 6857 3 89 . 1 1 13 13 ILE HG22 H 1 0.792 0.004 . 1 . . . . 13 ILE HG2 . 6857 3 90 . 1 1 13 13 ILE HG23 H 1 0.792 0.004 . 1 . . . . 13 ILE HG2 . 6857 3 91 . 1 1 13 13 ILE HD11 H 1 0.64 0.005 . 1 . . . . 13 ILE HD1 . 6857 3 92 . 1 1 13 13 ILE HD12 H 1 0.64 0.005 . 1 . . . . 13 ILE HD1 . 6857 3 93 . 1 1 13 13 ILE HD13 H 1 0.64 0.005 . 1 . . . . 13 ILE HD1 . 6857 3 94 . 1 1 14 14 VAL H H 1 7.335 0.004 . 1 . . . . 14 VAL H . 6857 3 95 . 1 1 14 14 VAL HA H 1 4.135 0.002 . 1 . . . . 14 VAL HA . 6857 3 96 . 1 1 14 14 VAL HB H 1 2.17 0.014 . 1 . . . . 14 VAL HB . 6857 3 97 . 1 1 14 14 VAL HG11 H 1 0.896 0.007 . 2 . . . . 14 VAL HG1 . 6857 3 98 . 1 1 14 14 VAL HG12 H 1 0.896 0.007 . 2 . . . . 14 VAL HG1 . 6857 3 99 . 1 1 14 14 VAL HG13 H 1 0.896 0.007 . 2 . . . . 14 VAL HG1 . 6857 3 100 . 1 1 14 14 VAL HG21 H 1 0.896 0.007 . 2 . . . . 14 VAL HG2 . 6857 3 101 . 1 1 14 14 VAL HG22 H 1 0.896 0.007 . 2 . . . . 14 VAL HG2 . 6857 3 102 . 1 1 14 14 VAL HG23 H 1 0.896 0.007 . 2 . . . . 14 VAL HG2 . 6857 3 103 . 1 1 15 15 THR H H 1 7.694 0.002 . 1 . . . . 15 THR H . 6857 3 104 . 1 1 15 15 THR HA H 1 4.511 0.004 . 1 . . . . 15 THR HA . 6857 3 105 . 1 1 15 15 THR HB H 1 4.147 0.008 . 1 . . . . 15 THR HB . 6857 3 106 . 1 1 15 15 THR HG21 H 1 1.221 0.003 . 1 . . . . 15 THR HG2 . 6857 3 107 . 1 1 15 15 THR HG22 H 1 1.221 0.003 . 1 . . . . 15 THR HG2 . 6857 3 108 . 1 1 15 15 THR HG23 H 1 1.221 0.003 . 1 . . . . 15 THR HG2 . 6857 3 109 . 1 1 16 16 PRO HA H 1 4.458 0.004 . 1 . . . . 16 PRO HA . 6857 3 110 . 1 1 16 16 PRO HB2 H 1 1.919 0.009 . 1 . . . . 16 PRO HB2 . 6857 3 111 . 1 1 16 16 PRO HB3 H 1 2.307 0.003 . 1 . . . . 16 PRO HB3 . 6857 3 112 . 1 1 16 16 PRO HG2 H 1 1.957 0.013 . 1 . . . . 16 PRO HG2 . 6857 3 113 . 1 1 16 16 PRO HG3 H 1 2.029 0.004 . 1 . . . . 16 PRO HG3 . 6857 3 114 . 1 1 16 16 PRO HD2 H 1 3.635 0.009 . 1 . . . . 16 PRO HD2 . 6857 3 115 . 1 1 16 16 PRO HD3 H 1 3.774 0.006 . 1 . . . . 16 PRO HD3 . 6857 3 116 . 1 1 17 17 ARG H H 1 8.367 0.005 . 1 . . . . 17 ARG H . 6857 3 117 . 1 1 17 17 ARG HA H 1 4.401 0.01 . 1 . . . . 17 ARG HA . 6857 3 118 . 1 1 17 17 ARG HB2 H 1 1.788 0.018 . 1 . . . . 17 ARG HB2 . 6857 3 119 . 1 1 17 17 ARG HB3 H 1 1.92 0.007 . 1 . . . . 17 ARG HB3 . 6857 3 120 . 1 1 17 17 ARG HG2 H 1 1.683 0.014 . 1 . . . . 17 ARG HG2 . 6857 3 121 . 1 1 17 17 ARG HG3 H 1 1.683 0.014 . 1 . . . . 17 ARG HG3 . 6857 3 122 . 1 1 17 17 ARG HD2 H 1 3.215 0.004 . 1 . . . . 17 ARG HD2 . 6857 3 123 . 1 1 17 17 ARG HD3 H 1 3.215 0.004 . 1 . . . . 17 ARG HD3 . 6857 3 124 . 1 1 17 17 ARG HE H 1 7.119 0.001 . 1 . . . . 17 ARG HE . 6857 3 125 . 1 1 18 18 THR H H 1 7.663 0.003 . 1 . . . . 18 THR H . 6857 3 126 . 1 1 18 18 THR HA H 1 4.138 0.006 . 1 . . . . 18 THR HA . 6857 3 127 . 1 1 18 18 THR HB H 1 4.229 0.003 . 1 . . . . 18 THR HB . 6857 3 128 . 1 1 18 18 THR HG21 H 1 1.144 0.003 . 1 . . . . 18 THR HG2 . 6857 3 129 . 1 1 18 18 THR HG22 H 1 1.144 0.003 . 1 . . . . 18 THR HG2 . 6857 3 130 . 1 1 18 18 THR HG23 H 1 1.144 0.003 . 1 . . . . 18 THR HG2 . 6857 3 stop_ save_