data_2956 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2956 _Entry.Title ; Importance of Protein and DNA Phosphate Ester Backbone Flexibility in Protein-DNA Recognition ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Paul Wisniowski . . . 2956 2 Christine Karslake . . . 2956 3 Martial Piotto . E. . 2956 4 Brenda Spangler . D. . 2956 5 Anne-Claire Moulin . . . 2956 6 Edward Nikonowicz . P. . 2956 7 Kumaralal Kaluarachchi . . . 2956 8 David Gorenstein . G. . 2956 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2956 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 320 2956 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 4 . . 2010-06-17 . revision BMRB 'Complete natural source information' 2956 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2956 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2956 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2956 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2956 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Wisniowski, Paul, Karslake, Christine, Piotto, Martial E., Spangler, Brenda D., Moulin, Anne-Claire, Nikonowicz, Edward P., Kaluarachchi, Kumaralal, Gorenstein, David G., "Importance of Protein and DNA Phosphate Ester Backbone Flexibility in Protein-DNA Recognition," Structure and Function 2, 17-54 (1992). ; _Citation.Title ; Importance of Protein and DNA Phosphate Ester Backbone Flexibility in Protein-DNA Recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Structure and Function' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 17 _Citation.Page_last 54 _Citation.Year 1992 _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 Paul Wisniowski . . . 2956 1 2 Christine Karslake . . . 2956 1 3 Martial Piotto . E. . 2956 1 4 Brenda Spangler . D. . 2956 1 5 Anne-Claire Moulin . . . 2956 1 6 Edward Nikonowicz . P. . 2956 1 7 Kumaralal Kaluarachchi . . . 2956 1 8 David Gorenstein . G. . 2956 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_lac_repressor_headpiece _Assembly.Sf_category assembly _Assembly.Sf_framecode system_lac_repressor_headpiece _Assembly.Entry_ID 2956 _Assembly.ID 1 _Assembly.Name 'lac repressor headpiece' _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'lac repressor headpiece' 1 $lac_repressor_headpiece . . . . . . . . . 2956 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'lac repressor headpiece' system 2956 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lac_repressor_headpiece _Entity.Sf_category entity _Entity.Sf_framecode lac_repressor_headpiece _Entity.Entry_ID 2956 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'lac repressor headpiece' _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 ; MKPVTLIDVAEYAGVSYQTV SRVVNQASHVSAKTREKVEA AMAELNYIPNRVAQQL ; _Entity.Polymer_seq_one_letter_code ; MKPVTLIDVAEYAGVSYQTV SRVVNQASHVSAKTREKVEA AMAELNYIPNRVAQQL ; _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 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1066 . "lac repressor headpiece" . . . . . 100.00 60 98.21 98.21 1.18e-29 . . . . 2956 1 2 no BMRB 127 . "lac repressor headpiece" . . . . . 91.07 51 98.04 98.04 3.22e-26 . . . . 2956 1 3 no BMRB 1494 . "lac repressor headpiece" . . . . . 100.00 56 98.21 98.21 1.08e-29 . . . . 2956 1 4 no BMRB 1552 . "lac repressor headpiece" . . . . . 91.07 51 98.04 98.04 3.22e-26 . . . . 2956 1 5 no BMRB 32 . "lac repressor headpiece" . . . . . 91.07 51 98.04 98.04 3.22e-26 . . . . 2956 1 6 no PDB 1CJG . "Nmr Structure Of Lac Repressor Hp62-Dna Complex" . . . . . 100.00 62 98.21 98.21 9.27e-30 . . . . 2956 1 7 no PDB 1EFA . "Crystal Structure Of The Lac Repressor Dimer Bound To Operator And The Anti-Inducer Onpf" . . . . . 100.00 333 98.21 98.21 1.54e-27 . . . . 2956 1 8 no PDB 1JWL . "Structure Of The Dimeric Lac RepressorOPERATOR O1ONPF Complex" . . . . . 100.00 333 98.21 98.21 1.54e-27 . . . . 2956 1 9 no PDB 1JYE . "Structure Of A Dimeric Lac Repressor With C-Terminal Deletion And K84l Substitution" . . . . . 100.00 349 98.21 98.21 1.69e-27 . . . . 2956 1 10 no PDB 1JYF . "Structure Of The Dimeric Lac Repressor With An 11-Residue C-Terminal Deletion" . . . . . 100.00 349 98.21 98.21 1.76e-27 . . . . 2956 1 11 no PDB 1LBG . "Lactose Operon Repressor Bound To 21-Base Pair Symmetric Operator Dna, Alpha Carbons Only" . . . . . 100.00 360 98.21 98.21 1.80e-27 . . . . 2956 1 12 no PDB 1LBH . "Intact Lactose Operon Repressor With Gratuitous Inducer Iptg" . . . . . 100.00 360 98.21 98.21 1.80e-27 . . . . 2956 1 13 no PDB 1LBI . "Lac Repressor" . . . . . 100.00 360 98.21 98.21 1.80e-27 . . . . 2956 1 14 no PDB 1LCC . "Structure Of The Complex Of Lac Repressor Headpiece And An 11 Base-pair Half-operator Determined By Nuclear Magnetic Resonance " . . . . . 91.07 51 98.04 98.04 3.22e-26 . . . . 2956 1 15 no PDB 1LCD . "Structure Of The Complex Of Lac Repressor Headpiece And An 11 Base-pair Half-operator Determined By Nuclear Magnetic Resonance " . . . . . 91.07 51 98.04 98.04 3.22e-26 . . . . 2956 1 16 no PDB 1LQC . "Lac Repressor Headpiece (Residues 1-56), Nmr, 32 Structures" . . . . . 100.00 56 98.21 98.21 1.08e-29 . . . . 2956 1 17 no PDB 2PE5 . "Crystal Structure Of The Lac Repressor Bound To Onpg In Repressed State" . . . . . 98.21 330 98.18 98.18 9.40e-27 . . . . 2956 1 18 no PDB 3EDC . "Crystal Structure Of A 1.6-Hexanediol Bound Tetrameric Form Of Escherichia Coli Lac-Repressor Refined To 2.1 Resolution" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 19 no DBJ BAB20667 . "LacI [Cloning vector pCA24N]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 20 no DBJ BAB33821 . "transcriptional repressor of the lac operon [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 360 98.21 98.21 1.64e-27 . . . . 2956 1 21 no DBJ BAD00175 . "LacI repressor protein [Cloning vector pGETS109]" . . . . . 100.00 360 98.21 98.21 1.80e-27 . . . . 2956 1 22 no DBJ BAD20286 . "lactose repressor [Expression vector pCop-H1]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 23 no DBJ BAD20288 . "lactose repressor [Expression vector pCop-H2]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 24 no EMBL CAA07594 . "lac repressor [Cloning vector pEH1]" . . . . . 100.00 360 98.21 98.21 1.58e-27 . . . . 2956 1 25 no EMBL CAA07597 . "lac repressor [Cloning vector pEH3]" . . . . . 100.00 360 98.21 98.21 1.58e-27 . . . . 2956 1 26 no EMBL CAA11118 . "lacI [synthetic construct]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 27 no EMBL CAA11119 . "lacI [synthetic construct]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 28 no EMBL CAA11120 . "lacI [synthetic construct]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 29 no GB AAA24052 . "lac repressor protein (gtg start codon) [Escherichia coli]" . . . . . 100.00 360 98.21 98.21 1.58e-27 . . . . 2956 1 30 no GB AAA56744 . "lac repressor protein [unidentified cloning vector]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 31 no GB AAA56768 . "lac operon repressor [Cloning vector pSIT]" . . . . . 100.00 360 98.21 98.21 1.58e-27 . . . . 2956 1 32 no GB AAA57088 . "lac repressor [unidentified cloning vector]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 33 no GB AAA57091 . "lac repressor [unidentified cloning vector]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 34 no REF NP_414879 . "lactose-inducible lac operon transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 35 no REF WP_000805889 . "lac repressor [Escherichia coli]" . . . . . 100.00 360 98.21 98.21 1.56e-27 . . . . 2956 1 36 no REF WP_000805899 . "lac repressor [Escherichia coli]" . . . . . 100.00 360 98.21 98.21 1.91e-27 . . . . 2956 1 37 no REF WP_000805902 . "MULTISPECIES: lactose operon repressor [Bacteria][Archaea]" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 38 no REF WP_000805913 . "lac repressor [Escherichia coli]" . . . . . 100.00 360 98.21 98.21 1.66e-27 . . . . 2956 1 39 no SP P03023 . "RecName: Full=Lactose operon repressor" . . . . . 100.00 360 98.21 98.21 1.75e-27 . . . . 2956 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'lac repressor headpiece' common 2956 1 'residues 1-56 Y7I' variant 2956 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 . MET . 2956 1 2 . LYS . 2956 1 3 . PRO . 2956 1 4 . VAL . 2956 1 5 . THR . 2956 1 6 . LEU . 2956 1 7 . ILE . 2956 1 8 . ASP . 2956 1 9 . VAL . 2956 1 10 . ALA . 2956 1 11 . GLU . 2956 1 12 . TYR . 2956 1 13 . ALA . 2956 1 14 . GLY . 2956 1 15 . VAL . 2956 1 16 . SER . 2956 1 17 . TYR . 2956 1 18 . GLN . 2956 1 19 . THR . 2956 1 20 . VAL . 2956 1 21 . SER . 2956 1 22 . ARG . 2956 1 23 . VAL . 2956 1 24 . VAL . 2956 1 25 . ASN . 2956 1 26 . GLN . 2956 1 27 . ALA . 2956 1 28 . SER . 2956 1 29 . HIS . 2956 1 30 . VAL . 2956 1 31 . SER . 2956 1 32 . ALA . 2956 1 33 . LYS . 2956 1 34 . THR . 2956 1 35 . ARG . 2956 1 36 . GLU . 2956 1 37 . LYS . 2956 1 38 . VAL . 2956 1 39 . GLU . 2956 1 40 . ALA . 2956 1 41 . ALA . 2956 1 42 . MET . 2956 1 43 . ALA . 2956 1 44 . GLU . 2956 1 45 . LEU . 2956 1 46 . ASN . 2956 1 47 . TYR . 2956 1 48 . ILE . 2956 1 49 . PRO . 2956 1 50 . ASN . 2956 1 51 . ARG . 2956 1 52 . VAL . 2956 1 53 . ALA . 2956 1 54 . GLN . 2956 1 55 . GLN . 2956 1 56 . LEU . 2956 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 2956 1 . LYS 2 2 2956 1 . PRO 3 3 2956 1 . VAL 4 4 2956 1 . THR 5 5 2956 1 . LEU 6 6 2956 1 . ILE 7 7 2956 1 . ASP 8 8 2956 1 . VAL 9 9 2956 1 . ALA 10 10 2956 1 . GLU 11 11 2956 1 . TYR 12 12 2956 1 . ALA 13 13 2956 1 . GLY 14 14 2956 1 . VAL 15 15 2956 1 . SER 16 16 2956 1 . TYR 17 17 2956 1 . GLN 18 18 2956 1 . THR 19 19 2956 1 . VAL 20 20 2956 1 . SER 21 21 2956 1 . ARG 22 22 2956 1 . VAL 23 23 2956 1 . VAL 24 24 2956 1 . ASN 25 25 2956 1 . GLN 26 26 2956 1 . ALA 27 27 2956 1 . SER 28 28 2956 1 . HIS 29 29 2956 1 . VAL 30 30 2956 1 . SER 31 31 2956 1 . ALA 32 32 2956 1 . LYS 33 33 2956 1 . THR 34 34 2956 1 . ARG 35 35 2956 1 . GLU 36 36 2956 1 . LYS 37 37 2956 1 . VAL 38 38 2956 1 . GLU 39 39 2956 1 . ALA 40 40 2956 1 . ALA 41 41 2956 1 . MET 42 42 2956 1 . ALA 43 43 2956 1 . GLU 44 44 2956 1 . LEU 45 45 2956 1 . ASN 46 46 2956 1 . TYR 47 47 2956 1 . ILE 48 48 2956 1 . PRO 49 49 2956 1 . ASN 50 50 2956 1 . ARG 51 51 2956 1 . VAL 52 52 2956 1 . ALA 53 53 2956 1 . GLN 54 54 2956 1 . GLN 55 55 2956 1 . LEU 56 56 2956 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 2956 _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 $lac_repressor_headpiece . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 2956 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 2956 _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 $lac_repressor_headpiece . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2956 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2956 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2956 _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 . na 2956 1 temperature 295 . K 2956 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2956 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 2956 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2956 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 2956 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2956 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2956 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2956 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2956 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2956 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 3 3 PRO HA H 1 4.48 . . 1 . . . . . . . . 2956 1 2 . 1 1 3 3 PRO HB2 H 1 2.28 . . 2 . . . . . . . . 2956 1 3 . 1 1 3 3 PRO HB3 H 1 1.85 . . 2 . . . . . . . . 2956 1 4 . 1 1 3 3 PRO HG2 H 1 2.03 . . 2 . . . . . . . . 2956 1 5 . 1 1 3 3 PRO HG3 H 1 2 . . 2 . . . . . . . . 2956 1 6 . 1 1 3 3 PRO HD2 H 1 3.46 . . 1 . . . . . . . . 2956 1 7 . 1 1 3 3 PRO HD3 H 1 3.46 . . 1 . . . . . . . . 2956 1 8 . 1 1 4 4 VAL H H 1 8.32 . . 1 . . . . . . . . 2956 1 9 . 1 1 4 4 VAL HA H 1 4.33 . . 1 . . . . . . . . 2956 1 10 . 1 1 4 4 VAL HB H 1 1.36 . . 1 . . . . . . . . 2956 1 11 . 1 1 4 4 VAL HG11 H 1 1.05 . . 2 . . . . . . . . 2956 1 12 . 1 1 4 4 VAL HG12 H 1 1.05 . . 2 . . . . . . . . 2956 1 13 . 1 1 4 4 VAL HG13 H 1 1.05 . . 2 . . . . . . . . 2956 1 14 . 1 1 4 4 VAL HG21 H 1 1.14 . . 2 . . . . . . . . 2956 1 15 . 1 1 4 4 VAL HG22 H 1 1.14 . . 2 . . . . . . . . 2956 1 16 . 1 1 4 4 VAL HG23 H 1 1.14 . . 2 . . . . . . . . 2956 1 17 . 1 1 5 5 THR H H 1 8.06 . . 1 . . . . . . . . 2956 1 18 . 1 1 5 5 THR HA H 1 4.19 . . 1 . . . . . . . . 2956 1 19 . 1 1 5 5 THR HB H 1 4.06 . . 1 . . . . . . . . 2956 1 20 . 1 1 5 5 THR HG21 H 1 .88 . . 1 . . . . . . . . 2956 1 21 . 1 1 5 5 THR HG22 H 1 .88 . . 1 . . . . . . . . 2956 1 22 . 1 1 5 5 THR HG23 H 1 .88 . . 1 . . . . . . . . 2956 1 23 . 1 1 6 6 LEU HB2 H 1 1.17 . . 1 . . . . . . . . 2956 1 24 . 1 1 6 6 LEU HB3 H 1 1.17 . . 1 . . . . . . . . 2956 1 25 . 1 1 6 6 LEU HG H 1 1.43 . . 1 . . . . . . . . 2956 1 26 . 1 1 6 6 LEU HD11 H 1 .34 . . 1 . . . . . . . . 2956 1 27 . 1 1 6 6 LEU HD12 H 1 .34 . . 1 . . . . . . . . 2956 1 28 . 1 1 6 6 LEU HD13 H 1 .34 . . 1 . . . . . . . . 2956 1 29 . 1 1 6 6 LEU HD21 H 1 .34 . . 1 . . . . . . . . 2956 1 30 . 1 1 6 6 LEU HD22 H 1 .34 . . 1 . . . . . . . . 2956 1 31 . 1 1 6 6 LEU HD23 H 1 .34 . . 1 . . . . . . . . 2956 1 32 . 1 1 7 7 ILE H H 1 7.56 . . 1 . . . . . . . . 2956 1 33 . 1 1 7 7 ILE HA H 1 3.81 . . 1 . . . . . . . . 2956 1 34 . 1 1 7 7 ILE HB H 1 1.9 . . 1 . . . . . . . . 2956 1 35 . 1 1 7 7 ILE HG12 H 1 1.52 . . 1 . . . . . . . . 2956 1 36 . 1 1 7 7 ILE HG13 H 1 1.52 . . 1 . . . . . . . . 2956 1 37 . 1 1 7 7 ILE HG21 H 1 .8 . . 1 . . . . . . . . 2956 1 38 . 1 1 7 7 ILE HG22 H 1 .8 . . 1 . . . . . . . . 2956 1 39 . 1 1 7 7 ILE HG23 H 1 .8 . . 1 . . . . . . . . 2956 1 40 . 1 1 7 7 ILE HD11 H 1 .68 . . 1 . . . . . . . . 2956 1 41 . 1 1 7 7 ILE HD12 H 1 .68 . . 1 . . . . . . . . 2956 1 42 . 1 1 7 7 ILE HD13 H 1 .68 . . 1 . . . . . . . . 2956 1 43 . 1 1 8 8 ASP H H 1 7.6 . . 1 . . . . . . . . 2956 1 44 . 1 1 8 8 ASP HA H 1 4.52 . . 1 . . . . . . . . 2956 1 45 . 1 1 8 8 ASP HB2 H 1 3.2 . . 1 . . . . . . . . 2956 1 46 . 1 1 8 8 ASP HB3 H 1 3.2 . . 1 . . . . . . . . 2956 1 47 . 1 1 9 9 VAL H H 1 7.61 . . 1 . . . . . . . . 2956 1 48 . 1 1 9 9 VAL HA H 1 3.1 . . 1 . . . . . . . . 2956 1 49 . 1 1 9 9 VAL HB H 1 1.68 . . 1 . . . . . . . . 2956 1 50 . 1 1 9 9 VAL HG11 H 1 .77 . . 1 . . . . . . . . 2956 1 51 . 1 1 9 9 VAL HG12 H 1 .77 . . 1 . . . . . . . . 2956 1 52 . 1 1 9 9 VAL HG13 H 1 .77 . . 1 . . . . . . . . 2956 1 53 . 1 1 9 9 VAL HG21 H 1 .77 . . 1 . . . . . . . . 2956 1 54 . 1 1 9 9 VAL HG22 H 1 .77 . . 1 . . . . . . . . 2956 1 55 . 1 1 9 9 VAL HG23 H 1 .77 . . 1 . . . . . . . . 2956 1 56 . 1 1 10 10 ALA H H 1 8.01 . . 1 . . . . . . . . 2956 1 57 . 1 1 10 10 ALA HA H 1 3.73 . . 1 . . . . . . . . 2956 1 58 . 1 1 10 10 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 2956 1 59 . 1 1 10 10 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 2956 1 60 . 1 1 10 10 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 2956 1 61 . 1 1 11 11 GLU H H 1 8.24 . . 1 . . . . . . . . 2956 1 62 . 1 1 11 11 GLU HA H 1 4.05 . . 1 . . . . . . . . 2956 1 63 . 1 1 11 11 GLU HB2 H 1 2.1 . . 2 . . . . . . . . 2956 1 64 . 1 1 11 11 GLU HB3 H 1 2.16 . . 2 . . . . . . . . 2956 1 65 . 1 1 11 11 GLU HG2 H 1 2.3 . . 2 . . . . . . . . 2956 1 66 . 1 1 11 11 GLU HG3 H 1 2.48 . . 2 . . . . . . . . 2956 1 67 . 1 1 12 12 TYR H H 1 8.11 . . 1 . . . . . . . . 2956 1 68 . 1 1 12 12 TYR HA H 1 4.07 . . 1 . . . . . . . . 2956 1 69 . 1 1 12 12 TYR HB2 H 1 2.95 . . 2 . . . . . . . . 2956 1 70 . 1 1 12 12 TYR HB3 H 1 3.2 . . 2 . . . . . . . . 2956 1 71 . 1 1 12 12 TYR HD1 H 1 7.02 . . 1 . . . . . . . . 2956 1 72 . 1 1 12 12 TYR HD2 H 1 7.02 . . 1 . . . . . . . . 2956 1 73 . 1 1 12 12 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 2956 1 74 . 1 1 12 12 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 2956 1 75 . 1 1 13 13 ALA H H 1 8.52 . . 1 . . . . . . . . 2956 1 76 . 1 1 13 13 ALA HA H 1 4.23 . . 1 . . . . . . . . 2956 1 77 . 1 1 13 13 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 2956 1 78 . 1 1 13 13 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 2956 1 79 . 1 1 13 13 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 2956 1 80 . 1 1 14 14 GLY H H 1 8 . . 1 . . . . . . . . 2956 1 81 . 1 1 14 14 GLY HA2 H 1 3.9 . . 1 . . . . . . . . 2956 1 82 . 1 1 14 14 GLY HA3 H 1 3.9 . . 1 . . . . . . . . 2956 1 83 . 1 1 15 15 VAL H H 1 7.84 . . 1 . . . . . . . . 2956 1 84 . 1 1 15 15 VAL HB H 1 2.23 . . 1 . . . . . . . . 2956 1 85 . 1 1 15 15 VAL HG11 H 1 .65 . . 2 . . . . . . . . 2956 1 86 . 1 1 15 15 VAL HG12 H 1 .65 . . 2 . . . . . . . . 2956 1 87 . 1 1 15 15 VAL HG13 H 1 .65 . . 2 . . . . . . . . 2956 1 88 . 1 1 15 15 VAL HG21 H 1 .95 . . 2 . . . . . . . . 2956 1 89 . 1 1 15 15 VAL HG22 H 1 .95 . . 2 . . . . . . . . 2956 1 90 . 1 1 15 15 VAL HG23 H 1 .95 . . 2 . . . . . . . . 2956 1 91 . 1 1 16 16 SER H H 1 8.52 . . 1 . . . . . . . . 2956 1 92 . 1 1 16 16 SER HA H 1 4.43 . . 1 . . . . . . . . 2956 1 93 . 1 1 17 17 TYR H H 1 9.09 . . 1 . . . . . . . . 2956 1 94 . 1 1 17 17 TYR HA H 1 3.79 . . 1 . . . . . . . . 2956 1 95 . 1 1 17 17 TYR HB2 H 1 2.87 . . 2 . . . . . . . . 2956 1 96 . 1 1 17 17 TYR HB3 H 1 3.04 . . 2 . . . . . . . . 2956 1 97 . 1 1 17 17 TYR HD1 H 1 6.82 . . 1 . . . . . . . . 2956 1 98 . 1 1 17 17 TYR HD2 H 1 6.82 . . 1 . . . . . . . . 2956 1 99 . 1 1 17 17 TYR HE1 H 1 6.72 . . 1 . . . . . . . . 2956 1 100 . 1 1 17 17 TYR HE2 H 1 6.72 . . 1 . . . . . . . . 2956 1 101 . 1 1 18 18 GLN H H 1 8.64 . . 1 . . . . . . . . 2956 1 102 . 1 1 18 18 GLN HA H 1 3.83 . . 1 . . . . . . . . 2956 1 103 . 1 1 18 18 GLN HB2 H 1 1.97 . . 1 . . . . . . . . 2956 1 104 . 1 1 18 18 GLN HB3 H 1 1.97 . . 1 . . . . . . . . 2956 1 105 . 1 1 18 18 GLN HG2 H 1 2.42 . . 1 . . . . . . . . 2956 1 106 . 1 1 18 18 GLN HG3 H 1 2.42 . . 1 . . . . . . . . 2956 1 107 . 1 1 19 19 THR H H 1 8.01 . . 1 . . . . . . . . 2956 1 108 . 1 1 19 19 THR HA H 1 3.73 . . 1 . . . . . . . . 2956 1 109 . 1 1 19 19 THR HB H 1 4.15 . . 1 . . . . . . . . 2956 1 110 . 1 1 20 20 VAL H H 1 7.68 . . 1 . . . . . . . . 2956 1 111 . 1 1 20 20 VAL HA H 1 3.36 . . 1 . . . . . . . . 2956 1 112 . 1 1 20 20 VAL HB H 1 1.96 . . 1 . . . . . . . . 2956 1 113 . 1 1 20 20 VAL HG11 H 1 .76 . . 2 . . . . . . . . 2956 1 114 . 1 1 20 20 VAL HG12 H 1 .76 . . 2 . . . . . . . . 2956 1 115 . 1 1 20 20 VAL HG13 H 1 .76 . . 2 . . . . . . . . 2956 1 116 . 1 1 20 20 VAL HG21 H 1 .82 . . 2 . . . . . . . . 2956 1 117 . 1 1 20 20 VAL HG22 H 1 .82 . . 2 . . . . . . . . 2956 1 118 . 1 1 20 20 VAL HG23 H 1 .82 . . 2 . . . . . . . . 2956 1 119 . 1 1 21 21 SER H H 1 8.18 . . 1 . . . . . . . . 2956 1 120 . 1 1 21 21 SER HA H 1 3.79 . . 1 . . . . . . . . 2956 1 121 . 1 1 21 21 SER HB2 H 1 3.73 . . 1 . . . . . . . . 2956 1 122 . 1 1 21 21 SER HB3 H 1 3.73 . . 1 . . . . . . . . 2956 1 123 . 1 1 22 22 ARG H H 1 7.91 . . 1 . . . . . . . . 2956 1 124 . 1 1 22 22 ARG HA H 1 4.08 . . 1 . . . . . . . . 2956 1 125 . 1 1 22 22 ARG HB2 H 1 2.07 . . 2 . . . . . . . . 2956 1 126 . 1 1 22 22 ARG HB3 H 1 2.28 . . 2 . . . . . . . . 2956 1 127 . 1 1 22 22 ARG HG2 H 1 1.82 . . 1 . . . . . . . . 2956 1 128 . 1 1 22 22 ARG HG3 H 1 1.82 . . 1 . . . . . . . . 2956 1 129 . 1 1 22 22 ARG HD2 H 1 2.97 . . 1 . . . . . . . . 2956 1 130 . 1 1 22 22 ARG HD3 H 1 2.97 . . 1 . . . . . . . . 2956 1 131 . 1 1 23 23 VAL H H 1 7.84 . . 1 . . . . . . . . 2956 1 132 . 1 1 23 23 VAL HA H 1 3.55 . . 1 . . . . . . . . 2956 1 133 . 1 1 23 23 VAL HB H 1 2.28 . . 1 . . . . . . . . 2956 1 134 . 1 1 23 23 VAL HG11 H 1 .92 . . 2 . . . . . . . . 2956 1 135 . 1 1 23 23 VAL HG12 H 1 .92 . . 2 . . . . . . . . 2956 1 136 . 1 1 23 23 VAL HG13 H 1 .92 . . 2 . . . . . . . . 2956 1 137 . 1 1 23 23 VAL HG21 H 1 .98 . . 2 . . . . . . . . 2956 1 138 . 1 1 23 23 VAL HG22 H 1 .98 . . 2 . . . . . . . . 2956 1 139 . 1 1 23 23 VAL HG23 H 1 .98 . . 2 . . . . . . . . 2956 1 140 . 1 1 24 24 VAL H H 1 8.16 . . 1 . . . . . . . . 2956 1 141 . 1 1 24 24 VAL HA H 1 3.83 . . 1 . . . . . . . . 2956 1 142 . 1 1 24 24 VAL HB H 1 1.92 . . 1 . . . . . . . . 2956 1 143 . 1 1 24 24 VAL HG11 H 1 .94 . . 2 . . . . . . . . 2956 1 144 . 1 1 24 24 VAL HG12 H 1 .94 . . 2 . . . . . . . . 2956 1 145 . 1 1 24 24 VAL HG13 H 1 .94 . . 2 . . . . . . . . 2956 1 146 . 1 1 24 24 VAL HG21 H 1 .97 . . 2 . . . . . . . . 2956 1 147 . 1 1 24 24 VAL HG22 H 1 .97 . . 2 . . . . . . . . 2956 1 148 . 1 1 24 24 VAL HG23 H 1 .97 . . 2 . . . . . . . . 2956 1 149 . 1 1 25 25 ASN H H 1 8.06 . . 1 . . . . . . . . 2956 1 150 . 1 1 25 25 ASN HA H 1 4.71 . . 1 . . . . . . . . 2956 1 151 . 1 1 25 25 ASN HB2 H 1 2.77 . . 2 . . . . . . . . 2956 1 152 . 1 1 25 25 ASN HB3 H 1 2.83 . . 2 . . . . . . . . 2956 1 153 . 1 1 25 25 ASN HD21 H 1 6.93 . . 2 . . . . . . . . 2956 1 154 . 1 1 25 25 ASN HD22 H 1 7.43 . . 2 . . . . . . . . 2956 1 155 . 1 1 26 26 GLN H H 1 8.18 . . 1 . . . . . . . . 2956 1 156 . 1 1 26 26 GLN HA H 1 4.21 . . 1 . . . . . . . . 2956 1 157 . 1 1 26 26 GLN HB2 H 1 2.08 . . 2 . . . . . . . . 2956 1 158 . 1 1 26 26 GLN HB3 H 1 2.14 . . 2 . . . . . . . . 2956 1 159 . 1 1 26 26 GLN HG2 H 1 2.26 . . 1 . . . . . . . . 2956 1 160 . 1 1 26 26 GLN HG3 H 1 2.26 . . 1 . . . . . . . . 2956 1 161 . 1 1 26 26 GLN HE21 H 1 6.78 . . 2 . . . . . . . . 2956 1 162 . 1 1 26 26 GLN HE22 H 1 7.45 . . 2 . . . . . . . . 2956 1 163 . 1 1 27 27 ALA H H 1 8.31 . . 1 . . . . . . . . 2956 1 164 . 1 1 27 27 ALA HA H 1 4.26 . . 1 . . . . . . . . 2956 1 165 . 1 1 27 27 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 2956 1 166 . 1 1 27 27 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 2956 1 167 . 1 1 27 27 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 2956 1 168 . 1 1 28 28 SER H H 1 8.25 . . 1 . . . . . . . . 2956 1 169 . 1 1 28 28 SER HA H 1 4.26 . . 1 . . . . . . . . 2956 1 170 . 1 1 28 28 SER HB2 H 1 4.2 . . 1 . . . . . . . . 2956 1 171 . 1 1 28 28 SER HB3 H 1 4.2 . . 1 . . . . . . . . 2956 1 172 . 1 1 29 29 HIS H H 1 8.53 . . 1 . . . . . . . . 2956 1 173 . 1 1 29 29 HIS HA H 1 4.43 . . 1 . . . . . . . . 2956 1 174 . 1 1 29 29 HIS HB2 H 1 2.95 . . 1 . . . . . . . . 2956 1 175 . 1 1 29 29 HIS HB3 H 1 2.95 . . 1 . . . . . . . . 2956 1 176 . 1 1 29 29 HIS HD2 H 1 7 . . 1 . . . . . . . . 2956 1 177 . 1 1 29 29 HIS HE1 H 1 8.13 . . 1 . . . . . . . . 2956 1 178 . 1 1 30 30 VAL H H 1 7.54 . . 1 . . . . . . . . 2956 1 179 . 1 1 30 30 VAL HA H 1 4.19 . . 1 . . . . . . . . 2956 1 180 . 1 1 30 30 VAL HG11 H 1 .8 . . 2 . . . . . . . . 2956 1 181 . 1 1 30 30 VAL HG12 H 1 .8 . . 2 . . . . . . . . 2956 1 182 . 1 1 30 30 VAL HG13 H 1 .8 . . 2 . . . . . . . . 2956 1 183 . 1 1 30 30 VAL HG21 H 1 .95 . . 2 . . . . . . . . 2956 1 184 . 1 1 30 30 VAL HG22 H 1 .95 . . 2 . . . . . . . . 2956 1 185 . 1 1 30 30 VAL HG23 H 1 .95 . . 2 . . . . . . . . 2956 1 186 . 1 1 31 31 SER H H 1 8.84 . . 1 . . . . . . . . 2956 1 187 . 1 1 31 31 SER HA H 1 4.16 . . 1 . . . . . . . . 2956 1 188 . 1 1 31 31 SER HB2 H 1 3.98 . . 1 . . . . . . . . 2956 1 189 . 1 1 31 31 SER HB3 H 1 3.98 . . 1 . . . . . . . . 2956 1 190 . 1 1 33 33 LYS H H 1 8.18 . . 1 . . . . . . . . 2956 1 191 . 1 1 33 33 LYS HA H 1 4.32 . . 1 . . . . . . . . 2956 1 192 . 1 1 33 33 LYS HB2 H 1 1.82 . . 1 . . . . . . . . 2956 1 193 . 1 1 33 33 LYS HB3 H 1 1.82 . . 1 . . . . . . . . 2956 1 194 . 1 1 33 33 LYS HG2 H 1 1.57 . . 1 . . . . . . . . 2956 1 195 . 1 1 33 33 LYS HG3 H 1 1.57 . . 1 . . . . . . . . 2956 1 196 . 1 1 33 33 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 2956 1 197 . 1 1 33 33 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 2956 1 198 . 1 1 33 33 LYS HE2 H 1 3.16 . . 1 . . . . . . . . 2956 1 199 . 1 1 33 33 LYS HE3 H 1 3.16 . . 1 . . . . . . . . 2956 1 200 . 1 1 34 34 THR H H 1 7.7 . . 1 . . . . . . . . 2956 1 201 . 1 1 34 34 THR HA H 1 3.8 . . 1 . . . . . . . . 2956 1 202 . 1 1 34 34 THR HG21 H 1 .84 . . 1 . . . . . . . . 2956 1 203 . 1 1 34 34 THR HG22 H 1 .84 . . 1 . . . . . . . . 2956 1 204 . 1 1 34 34 THR HG23 H 1 .84 . . 1 . . . . . . . . 2956 1 205 . 1 1 35 35 ARG H H 1 8.58 . . 1 . . . . . . . . 2956 1 206 . 1 1 35 35 ARG HA H 1 3.64 . . 1 . . . . . . . . 2956 1 207 . 1 1 36 36 GLU H H 1 8.37 . . 1 . . . . . . . . 2956 1 208 . 1 1 36 36 GLU HA H 1 4.08 . . 1 . . . . . . . . 2956 1 209 . 1 1 36 36 GLU HB2 H 1 2.22 . . 1 . . . . . . . . 2956 1 210 . 1 1 36 36 GLU HB3 H 1 2.22 . . 1 . . . . . . . . 2956 1 211 . 1 1 37 37 LYS H H 1 7.67 . . 1 . . . . . . . . 2956 1 212 . 1 1 37 37 LYS HA H 1 4.18 . . 1 . . . . . . . . 2956 1 213 . 1 1 38 38 VAL H H 1 8.09 . . 1 . . . . . . . . 2956 1 214 . 1 1 38 38 VAL HA H 1 3.45 . . 1 . . . . . . . . 2956 1 215 . 1 1 38 38 VAL HB H 1 2.17 . . 1 . . . . . . . . 2956 1 216 . 1 1 38 38 VAL HG11 H 1 .87 . . 2 . . . . . . . . 2956 1 217 . 1 1 38 38 VAL HG12 H 1 .87 . . 2 . . . . . . . . 2956 1 218 . 1 1 38 38 VAL HG13 H 1 .87 . . 2 . . . . . . . . 2956 1 219 . 1 1 38 38 VAL HG21 H 1 .9 . . 2 . . . . . . . . 2956 1 220 . 1 1 38 38 VAL HG22 H 1 .9 . . 2 . . . . . . . . 2956 1 221 . 1 1 38 38 VAL HG23 H 1 .9 . . 2 . . . . . . . . 2956 1 222 . 1 1 39 39 GLU H H 1 9 . . 1 . . . . . . . . 2956 1 223 . 1 1 39 39 GLU HA H 1 4.02 . . 1 . . . . . . . . 2956 1 224 . 1 1 39 39 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 2956 1 225 . 1 1 39 39 GLU HB3 H 1 2.08 . . 1 . . . . . . . . 2956 1 226 . 1 1 39 39 GLU HG2 H 1 2.42 . . 1 . . . . . . . . 2956 1 227 . 1 1 39 39 GLU HG3 H 1 2.42 . . 1 . . . . . . . . 2956 1 228 . 1 1 40 40 ALA H H 1 8.3 . . 1 . . . . . . . . 2956 1 229 . 1 1 40 40 ALA HA H 1 4.26 . . 1 . . . . . . . . 2956 1 230 . 1 1 40 40 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 2956 1 231 . 1 1 40 40 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 2956 1 232 . 1 1 40 40 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 2956 1 233 . 1 1 41 41 ALA H H 1 7.56 . . 1 . . . . . . . . 2956 1 234 . 1 1 41 41 ALA HA H 1 4.11 . . 1 . . . . . . . . 2956 1 235 . 1 1 41 41 ALA HB1 H 1 1.67 . . 1 . . . . . . . . 2956 1 236 . 1 1 41 41 ALA HB2 H 1 1.67 . . 1 . . . . . . . . 2956 1 237 . 1 1 41 41 ALA HB3 H 1 1.67 . . 1 . . . . . . . . 2956 1 238 . 1 1 42 42 MET H H 1 8.44 . . 1 . . . . . . . . 2956 1 239 . 1 1 42 42 MET HA H 1 3.68 . . 1 . . . . . . . . 2956 1 240 . 1 1 42 42 MET HB2 H 1 2.03 . . 1 . . . . . . . . 2956 1 241 . 1 1 42 42 MET HB3 H 1 2.03 . . 1 . . . . . . . . 2956 1 242 . 1 1 42 42 MET HG2 H 1 2.42 . . 1 . . . . . . . . 2956 1 243 . 1 1 42 42 MET HG3 H 1 2.42 . . 1 . . . . . . . . 2956 1 244 . 1 1 42 42 MET HE1 H 1 2.23 . . 1 . . . . . . . . 2956 1 245 . 1 1 42 42 MET HE2 H 1 2.23 . . 1 . . . . . . . . 2956 1 246 . 1 1 42 42 MET HE3 H 1 2.23 . . 1 . . . . . . . . 2956 1 247 . 1 1 43 43 ALA H H 1 7.76 . . 1 . . . . . . . . 2956 1 248 . 1 1 43 43 ALA HA H 1 4.24 . . 1 . . . . . . . . 2956 1 249 . 1 1 43 43 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 2956 1 250 . 1 1 43 43 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 2956 1 251 . 1 1 43 43 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 2956 1 252 . 1 1 44 44 GLU H H 1 8.28 . . 1 . . . . . . . . 2956 1 253 . 1 1 44 44 GLU HA H 1 3.97 . . 1 . . . . . . . . 2956 1 254 . 1 1 44 44 GLU HB2 H 1 1.94 . . 2 . . . . . . . . 2956 1 255 . 1 1 44 44 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 2956 1 256 . 1 1 45 45 LEU H H 1 7.66 . . 1 . . . . . . . . 2956 1 257 . 1 1 45 45 LEU HA H 1 4.18 . . 1 . . . . . . . . 2956 1 258 . 1 1 45 45 LEU HB2 H 1 1.36 . . 1 . . . . . . . . 2956 1 259 . 1 1 45 45 LEU HB3 H 1 1.36 . . 1 . . . . . . . . 2956 1 260 . 1 1 45 45 LEU HD11 H 1 .48 . . 1 . . . . . . . . 2956 1 261 . 1 1 45 45 LEU HD12 H 1 .48 . . 1 . . . . . . . . 2956 1 262 . 1 1 45 45 LEU HD13 H 1 .48 . . 1 . . . . . . . . 2956 1 263 . 1 1 45 45 LEU HD21 H 1 .48 . . 1 . . . . . . . . 2956 1 264 . 1 1 45 45 LEU HD22 H 1 .48 . . 1 . . . . . . . . 2956 1 265 . 1 1 45 45 LEU HD23 H 1 .48 . . 1 . . . . . . . . 2956 1 266 . 1 1 46 46 ASN H H 1 7.73 . . 1 . . . . . . . . 2956 1 267 . 1 1 46 46 ASN HA H 1 4.24 . . 1 . . . . . . . . 2956 1 268 . 1 1 46 46 ASN HB2 H 1 2.68 . . 2 . . . . . . . . 2956 1 269 . 1 1 46 46 ASN HB3 H 1 3.1 . . 2 . . . . . . . . 2956 1 270 . 1 1 46 46 ASN HD21 H 1 6.73 . . 2 . . . . . . . . 2956 1 271 . 1 1 46 46 ASN HD22 H 1 7.38 . . 2 . . . . . . . . 2956 1 272 . 1 1 47 47 TYR H H 1 8.4 . . 1 . . . . . . . . 2956 1 273 . 1 1 47 47 TYR HA H 1 4.03 . . 1 . . . . . . . . 2956 1 274 . 1 1 47 47 TYR HB2 H 1 2.47 . . 2 . . . . . . . . 2956 1 275 . 1 1 47 47 TYR HB3 H 1 2.56 . . 2 . . . . . . . . 2956 1 276 . 1 1 47 47 TYR HD1 H 1 6.75 . . 1 . . . . . . . . 2956 1 277 . 1 1 47 47 TYR HD2 H 1 6.75 . . 1 . . . . . . . . 2956 1 278 . 1 1 47 47 TYR HE1 H 1 6.6 . . 1 . . . . . . . . 2956 1 279 . 1 1 47 47 TYR HE2 H 1 6.6 . . 1 . . . . . . . . 2956 1 280 . 1 1 49 49 PRO HA H 1 4.26 . . 1 . . . . . . . . 2956 1 281 . 1 1 49 49 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 2956 1 282 . 1 1 49 49 PRO HB3 H 1 2.35 . . 2 . . . . . . . . 2956 1 283 . 1 1 50 50 ASN H H 1 8.36 . . 1 . . . . . . . . 2956 1 284 . 1 1 50 50 ASN HA H 1 4.6 . . 1 . . . . . . . . 2956 1 285 . 1 1 50 50 ASN HB2 H 1 2.73 . . 2 . . . . . . . . 2956 1 286 . 1 1 50 50 ASN HB3 H 1 2.78 . . 2 . . . . . . . . 2956 1 287 . 1 1 51 51 ARG H H 1 7.91 . . 1 . . . . . . . . 2956 1 288 . 1 1 51 51 ARG HA H 1 4.14 . . 1 . . . . . . . . 2956 1 289 . 1 1 51 51 ARG HB2 H 1 2.07 . . 2 . . . . . . . . 2956 1 290 . 1 1 51 51 ARG HB3 H 1 2.28 . . 2 . . . . . . . . 2956 1 291 . 1 1 51 51 ARG HG2 H 1 1.9 . . 1 . . . . . . . . 2956 1 292 . 1 1 51 51 ARG HG3 H 1 1.9 . . 1 . . . . . . . . 2956 1 293 . 1 1 51 51 ARG HD2 H 1 3.3 . . 1 . . . . . . . . 2956 1 294 . 1 1 51 51 ARG HD3 H 1 3.3 . . 1 . . . . . . . . 2956 1 295 . 1 1 52 52 VAL H H 1 7.88 . . 1 . . . . . . . . 2956 1 296 . 1 1 52 52 VAL HA H 1 4.01 . . 1 . . . . . . . . 2956 1 297 . 1 1 52 52 VAL HB H 1 2.25 . . 1 . . . . . . . . 2956 1 298 . 1 1 52 52 VAL HG11 H 1 1.43 . . 1 . . . . . . . . 2956 1 299 . 1 1 52 52 VAL HG12 H 1 1.43 . . 1 . . . . . . . . 2956 1 300 . 1 1 52 52 VAL HG13 H 1 1.43 . . 1 . . . . . . . . 2956 1 301 . 1 1 52 52 VAL HG21 H 1 1.43 . . 1 . . . . . . . . 2956 1 302 . 1 1 52 52 VAL HG22 H 1 1.43 . . 1 . . . . . . . . 2956 1 303 . 1 1 52 52 VAL HG23 H 1 1.43 . . 1 . . . . . . . . 2956 1 304 . 1 1 53 53 ALA H H 1 7.56 . . 1 . . . . . . . . 2956 1 305 . 1 1 53 53 ALA HA H 1 4.13 . . 1 . . . . . . . . 2956 1 306 . 1 1 53 53 ALA HB1 H 1 1.03 . . 1 . . . . . . . . 2956 1 307 . 1 1 53 53 ALA HB2 H 1 1.03 . . 1 . . . . . . . . 2956 1 308 . 1 1 53 53 ALA HB3 H 1 1.03 . . 1 . . . . . . . . 2956 1 309 . 1 1 54 54 GLN H H 1 7.65 . . 1 . . . . . . . . 2956 1 310 . 1 1 54 54 GLN HA H 1 4.11 . . 1 . . . . . . . . 2956 1 311 . 1 1 54 54 GLN HB2 H 1 1.95 . . 1 . . . . . . . . 2956 1 312 . 1 1 54 54 GLN HB3 H 1 1.95 . . 1 . . . . . . . . 2956 1 313 . 1 1 55 55 GLN H H 1 8.12 . . 1 . . . . . . . . 2956 1 314 . 1 1 55 55 GLN HA H 1 4.35 . . 1 . . . . . . . . 2956 1 315 . 1 1 55 55 GLN HB2 H 1 2.6 . . 1 . . . . . . . . 2956 1 316 . 1 1 55 55 GLN HB3 H 1 2.6 . . 1 . . . . . . . . 2956 1 317 . 1 1 55 55 GLN HG2 H 1 3.28 . . 1 . . . . . . . . 2956 1 318 . 1 1 55 55 GLN HG3 H 1 3.28 . . 1 . . . . . . . . 2956 1 319 . 1 1 55 55 GLN HE21 H 1 6.79 . . 2 . . . . . . . . 2956 1 320 . 1 1 55 55 GLN HE22 H 1 7.37 . . 2 . . . . . . . . 2956 1 stop_ save_