data_6172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6172 _Entry.Title ; Solution structure of a cyanobacterial copper metallochaperone, ScAtx1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-02 _Entry.Accession_date 2004-04-02 _Entry.Last_release_date 2004-06-29 _Entry.Original_release_date 2004-06-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 L. Banci . . . 6172 2 I. Bertini . . . 6172 3 S. Ciofi-Baffoni . . . 6172 4 X. Su . C. . 6172 5 G. Borrelly . . . 6172 6 N. Robinson . J. . 6172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 67 6172 '1H chemical shifts' 410 6172 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 . . 2004-06-29 2004-04-02 original author . 6172 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6172 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15075318 _Citation.Full_citation . _Citation.Title 'Solution structures of a cyanobacterial copper metallochaperone: insight into an atypical copper binding motif' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2004 _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 L. Banci . . . 6172 1 2 I. Bertini . . . 6172 1 3 S. Ciofi-Baffoni . . . 6172 1 4 X. Su . C. . 6172 1 5 G. Borrelly . P. . 6172 1 6 N. Robinson . J. . 6172 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'copper chaperone' 6172 1 'new metal binding motif' 6172 1 NMR 6172 1 structure 6172 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ScAtx1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ScAtx1 _Assembly.Entry_ID 6172 _Assembly.ID 1 _Assembly.Name 'apo ScAtx1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6172 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 'apo ScAtx1' 1 $apoScAtx1 . . . native . . . . . 6172 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID apoScAtx1 abbreviation 6172 1 'apo ScAtx1' system 6172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apoScAtx1 _Entity.Sf_category entity _Entity.Sf_framecode apoScAtx1 _Entity.Entry_ID 6172 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name apoScAtx1 _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 ; MTIQLTVPTIACEACAEAVT KAVQNEDAQATVQVDLTSKK VTITSALGEEQLRTAIASAG HEVE ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2015-01-28 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 PDB 1SB6 . "Solution Structure Of A Cyanobacterial Copper Metallochaperone, Scatx1" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 2 no PDB 2XMJ . "Visualising The Metal-Binding Versatility Of Copper Trafficking Sites:atx1 Side-To-Side (Aerobic)" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 3 no PDB 2XMK . "Visualising The Metal-Binding Versatility Of Copper Trafficking Sites: Atx1 Side-To-Side (Anaerobic)" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 4 no PDB 2XMM . "Visualising The Metal-Binding Versatility Of Copper Trafficking Sites: H61y Atx1 Side-To-Side" . . . . . 100.00 64 98.44 100.00 2.40e-34 . . . . 6172 1 5 no PDB 2XMT . "Copper Chaperone Atx1 From Synechocystis Pcc6803 (Cu1 Form)" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 6 no PDB 2XMU . "Copper Chaperone Atx1 From Synechocystis Pcc6803 (cu2 Form)" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 7 no PDB 2XMV . "Copper Chaperone Atx1 From Synechocystis Pcc6803 (Cu1, Trimeric Form, His61tyr Mutant)" . . . . . 100.00 64 98.44 100.00 2.40e-34 . . . . 6172 1 8 no PDB 4A46 . "Crosstalk Between Cu(i) And Zn(ii) Homeostasis" . . . . . 98.44 63 100.00 100.00 5.97e-34 . . . . 6172 1 9 no DBJ BAA17240 . "ssr2857 [Synechocystis sp. PCC 6803]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 10 no DBJ BAK49413 . "hypothetical protein SYNGTS_0665 [Synechocystis sp. PCC 6803]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 11 no DBJ BAL28412 . "hypothetical protein SYNGTI_0665 [Synechocystis sp. PCC 6803 substr. GT-I]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 12 no DBJ BAL31581 . "hypothetical protein SYNPCCN_0664 [Synechocystis sp. PCC 6803 substr. PCC-N]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 13 no DBJ BAL34750 . "hypothetical protein SYNPCCP_0664 [Synechocystis sp. PCC 6803 substr. PCC-P]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 14 no GB AGF50929 . "hypothetical protein MYO_16710 [Synechocystis sp. PCC 6803]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 15 no REF NP_440560 . "hypothetical protein ssr2857 [Synechocystis sp. PCC 6803]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 16 no REF WP_010871869 . "heavy metal transporter [Synechocystis sp. PCC 6803]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 17 no REF YP_005382427 . "hypothetical protein SYNGTI_0665 [Synechocystis sp. PCC 6803 substr. GT-I]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 18 no REF YP_005385596 . "hypothetical protein SYNPCCP_0664 [Synechocystis sp. PCC 6803 substr. PCC-P]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 19 no REF YP_005408303 . "hypothetical protein SYNPCCN_0664 [Synechocystis sp. PCC 6803 substr. PCC-N]" . . . . . 100.00 64 100.00 100.00 5.67e-35 . . . . 6172 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID apoScAtx1 abbreviation 6172 1 apoScAtx1 common 6172 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 -1 MET . 6172 1 2 1 THR . 6172 1 3 2 ILE . 6172 1 4 3 GLN . 6172 1 5 4 LEU . 6172 1 6 5 THR . 6172 1 7 6 VAL . 6172 1 8 7 PRO . 6172 1 9 8 THR . 6172 1 10 9 ILE . 6172 1 11 10 ALA . 6172 1 12 11 CYS . 6172 1 13 12 GLU . 6172 1 14 13 ALA . 6172 1 15 14 CYS . 6172 1 16 15 ALA . 6172 1 17 16 GLU . 6172 1 18 17 ALA . 6172 1 19 18 VAL . 6172 1 20 19 THR . 6172 1 21 20 LYS . 6172 1 22 21 ALA . 6172 1 23 22 VAL . 6172 1 24 23 GLN . 6172 1 25 24 ASN . 6172 1 26 25 GLU . 6172 1 27 26 ASP . 6172 1 28 27 ALA . 6172 1 29 28 GLN . 6172 1 30 29 ALA . 6172 1 31 30 THR . 6172 1 32 31 VAL . 6172 1 33 32 GLN . 6172 1 34 33 VAL . 6172 1 35 34 ASP . 6172 1 36 35 LEU . 6172 1 37 36 THR . 6172 1 38 37 SER . 6172 1 39 38 LYS . 6172 1 40 39 LYS . 6172 1 41 40 VAL . 6172 1 42 41 THR . 6172 1 43 42 ILE . 6172 1 44 43 THR . 6172 1 45 44 SER . 6172 1 46 45 ALA . 6172 1 47 46 LEU . 6172 1 48 47 GLY . 6172 1 49 48 GLU . 6172 1 50 49 GLU . 6172 1 51 50 GLN . 6172 1 52 51 LEU . 6172 1 53 52 ARG . 6172 1 54 53 THR . 6172 1 55 54 ALA . 6172 1 56 55 ILE . 6172 1 57 56 ALA . 6172 1 58 57 SER . 6172 1 59 58 ALA . 6172 1 60 59 GLY . 6172 1 61 60 HIS . 6172 1 62 61 GLU . 6172 1 63 62 VAL . 6172 1 64 63 GLU . 6172 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 6172 1 . THR 2 2 6172 1 . ILE 3 3 6172 1 . GLN 4 4 6172 1 . LEU 5 5 6172 1 . THR 6 6 6172 1 . VAL 7 7 6172 1 . PRO 8 8 6172 1 . THR 9 9 6172 1 . ILE 10 10 6172 1 . ALA 11 11 6172 1 . CYS 12 12 6172 1 . GLU 13 13 6172 1 . ALA 14 14 6172 1 . CYS 15 15 6172 1 . ALA 16 16 6172 1 . GLU 17 17 6172 1 . ALA 18 18 6172 1 . VAL 19 19 6172 1 . THR 20 20 6172 1 . LYS 21 21 6172 1 . ALA 22 22 6172 1 . VAL 23 23 6172 1 . GLN 24 24 6172 1 . ASN 25 25 6172 1 . GLU 26 26 6172 1 . ASP 27 27 6172 1 . ALA 28 28 6172 1 . GLN 29 29 6172 1 . ALA 30 30 6172 1 . THR 31 31 6172 1 . VAL 32 32 6172 1 . GLN 33 33 6172 1 . VAL 34 34 6172 1 . ASP 35 35 6172 1 . LEU 36 36 6172 1 . THR 37 37 6172 1 . SER 38 38 6172 1 . LYS 39 39 6172 1 . LYS 40 40 6172 1 . VAL 41 41 6172 1 . THR 42 42 6172 1 . ILE 43 43 6172 1 . THR 44 44 6172 1 . SER 45 45 6172 1 . ALA 46 46 6172 1 . LEU 47 47 6172 1 . GLY 48 48 6172 1 . GLU 49 49 6172 1 . GLU 50 50 6172 1 . GLN 51 51 6172 1 . LEU 52 52 6172 1 . ARG 53 53 6172 1 . THR 54 54 6172 1 . ALA 55 55 6172 1 . ILE 56 56 6172 1 . ALA 57 57 6172 1 . SER 58 58 6172 1 . ALA 59 59 6172 1 . GLY 60 60 6172 1 . HIS 61 61 6172 1 . GLU 62 62 6172 1 . VAL 63 63 6172 1 . GLU 64 64 6172 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 6172 _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 $apoScAtx1 . 1148 . . 'Synechocystis Synechocystis sp. PCC 6803' 'Synechocystis sp. PCC 6803' . . Eubacteria . Synechocystis 'Synechocystis sp. PCC 6803' . . . . . . . . . . . . . . . . . . . . . 6172 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 6172 _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 $apoScAtx1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6172 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6172 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 apoScAtx1 [U-15N] . . 1 $apoScAtx1 . . 0.7 . . mM . . . . 6172 1 2 phosphate . . . . . . . 50 . . mM . . . . 6172 1 3 H2O . . . . . . . 90 . . % . . . . 6172 1 4 D2O . . . . . . . 10 . . % . . . . 6172 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6172 _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 'ionic strength' 50 . mM 6172 1 pH 7.0 . na 6172 1 pressure 1 . atm 6172 1 temperature 298 . K 6172 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6172 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6172 1 stop_ save_ save_xeasy _Software.Sf_category software _Software.Sf_framecode xeasy _Software.Entry_ID 6172 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details 'Xia, Bartles' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6172 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6172 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Gunter, Mumenthaler, Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6172 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6172 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details 'Pealman, Case, Caldwell, Ross, Cheatham, Ferguson,Seibel, Singh, Weiner, Kollman.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6172 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6172 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 500 . . . 6172 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 6172 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6172 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6172 1 3 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6172 1 4 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6172 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6172 _NMR_spec_expt.ID 1 _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 $NMR_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_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6172 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-separated 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 $NMR_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_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6172 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D TOCSY' _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 $NMR_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_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6172 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _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 $NMR_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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6172 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0.00 external direct 1.00000000 external cylindrical perpendicular 1 $entry_citation . . 1 $entry_citation 6172 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 external indirect 0.10132912 . . . 1 $entry_citation . . 1 $entry_citation 6172 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6172 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample_1 . 6172 1 2 '3D 15N-separated NOESY' 1 $sample_1 . 6172 1 3 '2D TOCSY' 1 $sample_1 . 6172 1 4 HNHA 1 $sample_1 . 6172 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 2 2 THR HA H 1 5.461 0.003 . . . . . . 1 . . . 6172 1 2 . 1 1 2 2 THR HB H 1 3.745 0.003 . . . . . . 1 . . . 6172 1 3 . 1 1 2 2 THR HG21 H 1 0.963 0.008 . . . . . . 1 . . . 6172 1 4 . 1 1 2 2 THR HG22 H 1 0.963 0.008 . . . . . . 1 . . . 6172 1 5 . 1 1 2 2 THR HG23 H 1 0.963 0.008 . . . . . . 1 . . . 6172 1 6 . 1 1 3 3 ILE N N 15 126.604 0.003 . . . . . . 2 . . . 6172 1 7 . 1 1 3 3 ILE H H 1 9.181 0.001 . . . . . . 2 . . . 6172 1 8 . 1 1 3 3 ILE HA H 1 4.479 0.001 . . . . . . 2 . . . 6172 1 9 . 1 1 3 3 ILE HB H 1 1.615 0.004 . . . . . . 2 . . . 6172 1 10 . 1 1 3 3 ILE HG21 H 1 0.905 0.094 . . . . . . 2 . . . 6172 1 11 . 1 1 3 3 ILE HG22 H 1 0.905 0.094 . . . . . . 2 . . . 6172 1 12 . 1 1 3 3 ILE HG23 H 1 0.905 0.094 . . . . . . 2 . . . 6172 1 13 . 1 1 3 3 ILE HG12 H 1 1.363 0.001 . . . . . . 2 . . . 6172 1 14 . 1 1 3 3 ILE HD11 H 1 0.777 0.081 . . . . . . 2 . . . 6172 1 15 . 1 1 3 3 ILE HD12 H 1 0.777 0.081 . . . . . . 2 . . . 6172 1 16 . 1 1 3 3 ILE HD13 H 1 0.777 0.081 . . . . . . 2 . . . 6172 1 17 . 1 1 4 4 GLN N N 15 123.788 0.002 . . . . . . 3 . . . 6172 1 18 . 1 1 4 4 GLN H H 1 8.387 0.002 . . . . . . 3 . . . 6172 1 19 . 1 1 4 4 GLN HA H 1 5.382 0.005 . . . . . . 3 . . . 6172 1 20 . 1 1 4 4 GLN HB2 H 1 1.770 0.001 . . . . . . 3 . . . 6172 1 21 . 1 1 4 4 GLN HB3 H 1 1.619 0.002 . . . . . . 3 . . . 6172 1 22 . 1 1 4 4 GLN HG2 H 1 2.122 0.003 . . . . . . 3 . . . 6172 1 23 . 1 1 4 4 GLN HG3 H 1 2.026 0.003 . . . . . . 3 . . . 6172 1 24 . 1 1 4 4 GLN NE2 N 15 111.899 0.005 . . . . . . 3 . . . 6172 1 25 . 1 1 4 4 GLN HE21 H 1 7.330 0.003 . . . . . . 3 . . . 6172 1 26 . 1 1 4 4 GLN HE22 H 1 6.794 0.001 . . . . . . 3 . . . 6172 1 27 . 1 1 5 5 LEU N N 15 124.727 0.002 . . . . . . 4 . . . 6172 1 28 . 1 1 5 5 LEU H H 1 8.963 0.001 . . . . . . 4 . . . 6172 1 29 . 1 1 5 5 LEU HA H 1 4.721 0.001 . . . . . . 4 . . . 6172 1 30 . 1 1 5 5 LEU HB2 H 1 1.367 0.001 . . . . . . 4 . . . 6172 1 31 . 1 1 5 5 LEU HB3 H 1 1.280 0.005 . . . . . . 4 . . . 6172 1 32 . 1 1 5 5 LEU HG H 1 0.975 0.001 . . . . . . 4 . . . 6172 1 33 . 1 1 5 5 LEU HD11 H 1 0.786 0.002 . . . . . . 4 . . . 6172 1 34 . 1 1 5 5 LEU HD12 H 1 0.786 0.002 . . . . . . 4 . . . 6172 1 35 . 1 1 5 5 LEU HD13 H 1 0.786 0.002 . . . . . . 4 . . . 6172 1 36 . 1 1 5 5 LEU HD21 H 1 0.575 0.001 . . . . . . 4 . . . 6172 1 37 . 1 1 5 5 LEU HD22 H 1 0.575 0.001 . . . . . . 4 . . . 6172 1 38 . 1 1 5 5 LEU HD23 H 1 0.575 0.001 . . . . . . 4 . . . 6172 1 39 . 1 1 6 6 THR N N 15 120.034 0.003 . . . . . . 5 . . . 6172 1 40 . 1 1 6 6 THR H H 1 9.305 0.002 . . . . . . 5 . . . 6172 1 41 . 1 1 6 6 THR HA H 1 4.725 0.001 . . . . . . 5 . . . 6172 1 42 . 1 1 6 6 THR HB H 1 3.980 0.003 . . . . . . 5 . . . 6172 1 43 . 1 1 6 6 THR HG21 H 1 1.041 0.002 . . . . . . 5 . . . 6172 1 44 . 1 1 6 6 THR HG22 H 1 1.041 0.002 . . . . . . 5 . . . 6172 1 45 . 1 1 6 6 THR HG23 H 1 1.041 0.002 . . . . . . 5 . . . 6172 1 46 . 1 1 7 7 VAL N N 15 127.230 0.001 . . . . . . 6 . . . 6172 1 47 . 1 1 7 7 VAL H H 1 8.564 0.005 . . . . . . 6 . . . 6172 1 48 . 1 1 7 7 VAL HA H 1 5.293 0.001 . . . . . . 6 . . . 6172 1 49 . 1 1 7 7 VAL HB H 1 2.009 0.002 . . . . . . 6 . . . 6172 1 50 . 1 1 7 7 VAL HG11 H 1 0.842 0.004 . . . . . . 6 . . . 6172 1 51 . 1 1 7 7 VAL HG12 H 1 0.842 0.004 . . . . . . 6 . . . 6172 1 52 . 1 1 7 7 VAL HG13 H 1 0.842 0.004 . . . . . . 6 . . . 6172 1 53 . 1 1 7 7 VAL HG21 H 1 0.721 0.006 . . . . . . 6 . . . 6172 1 54 . 1 1 7 7 VAL HG22 H 1 0.721 0.006 . . . . . . 6 . . . 6172 1 55 . 1 1 7 7 VAL HG23 H 1 0.721 0.006 . . . . . . 6 . . . 6172 1 56 . 1 1 8 8 PRO HA H 1 4.624 0.001 . . . . . . 7 . . . 6172 1 57 . 1 1 8 8 PRO HB2 H 1 2.301 0.003 . . . . . . 7 . . . 6172 1 58 . 1 1 8 8 PRO HB3 H 1 1.959 0.001 . . . . . . 7 . . . 6172 1 59 . 1 1 8 8 PRO HG2 H 1 1.898 0.004 . . . . . . 7 . . . 6172 1 60 . 1 1 8 8 PRO HD2 H 1 4.115 0.012 . . . . . . 7 . . . 6172 1 61 . 1 1 8 8 PRO HD3 H 1 3.504 0.004 . . . . . . 7 . . . 6172 1 62 . 1 1 9 9 THR N N 15 104.078 0.003 . . . . . . 8 . . . 6172 1 63 . 1 1 9 9 THR H H 1 7.186 0.007 . . . . . . 8 . . . 6172 1 64 . 1 1 9 9 THR HA H 1 4.103 0.001 . . . . . . 8 . . . 6172 1 65 . 1 1 9 9 THR HB H 1 4.067 0.001 . . . . . . 8 . . . 6172 1 66 . 1 1 9 9 THR HG21 H 1 1.197 0.002 . . . . . . 8 . . . 6172 1 67 . 1 1 9 9 THR HG22 H 1 1.197 0.002 . . . . . . 8 . . . 6172 1 68 . 1 1 9 9 THR HG23 H 1 1.197 0.002 . . . . . . 8 . . . 6172 1 69 . 1 1 10 10 ILE N N 15 121.598 0.002 . . . . . . 9 . . . 6172 1 70 . 1 1 10 10 ILE H H 1 7.524 0.002 . . . . . . 9 . . . 6172 1 71 . 1 1 10 10 ILE HA H 1 3.718 0.002 . . . . . . 9 . . . 6172 1 72 . 1 1 10 10 ILE HB H 1 1.655 0.002 . . . . . . 9 . . . 6172 1 73 . 1 1 10 10 ILE HG21 H 1 0.517 0.002 . . . . . . 9 . . . 6172 1 74 . 1 1 10 10 ILE HG22 H 1 0.517 0.002 . . . . . . 9 . . . 6172 1 75 . 1 1 10 10 ILE HG23 H 1 0.517 0.002 . . . . . . 9 . . . 6172 1 76 . 1 1 10 10 ILE HG12 H 1 1.441 0.004 . . . . . . 9 . . . 6172 1 77 . 1 1 10 10 ILE HG13 H 1 0.557 0.001 . . . . . . 9 . . . 6172 1 78 . 1 1 10 10 ILE HD11 H 1 0.439 0.001 . . . . . . 9 . . . 6172 1 79 . 1 1 10 10 ILE HD12 H 1 0.439 0.001 . . . . . . 9 . . . 6172 1 80 . 1 1 10 10 ILE HD13 H 1 0.439 0.001 . . . . . . 9 . . . 6172 1 81 . 1 1 11 11 ALA N N 15 120.034 0.001 . . . . . . 10 . . . 6172 1 82 . 1 1 11 11 ALA H H 1 7.210 0.002 . . . . . . 10 . . . 6172 1 83 . 1 1 11 11 ALA HA H 1 3.329 0.009 . . . . . . 10 . . . 6172 1 84 . 1 1 11 11 ALA HB1 H 1 1.373 0.002 . . . . . . 10 . . . 6172 1 85 . 1 1 11 11 ALA HB2 H 1 1.373 0.002 . . . . . . 10 . . . 6172 1 86 . 1 1 11 11 ALA HB3 H 1 1.373 0.002 . . . . . . 10 . . . 6172 1 87 . 1 1 12 12 CYS N N 15 112.838 0.002 . . . . . . 11 . . . 6172 1 88 . 1 1 12 12 CYS H H 1 8.129 0.002 . . . . . . 11 . . . 6172 1 89 . 1 1 12 12 CYS HA H 1 4.270 0.003 . . . . . . 11 . . . 6172 1 90 . 1 1 12 12 CYS HB2 H 1 2.748 0.005 . . . . . . 11 . . . 6172 1 91 . 1 1 12 12 CYS HB3 H 1 2.648 0.005 . . . . . . 11 . . . 6172 1 92 . 1 1 13 13 GLU N N 15 121.911 0.003 . . . . . . 12 . . . 6172 1 93 . 1 1 13 13 GLU H H 1 8.125 0.003 . . . . . . 12 . . . 6172 1 94 . 1 1 13 13 GLU HA H 1 4.700 0.001 . . . . . . 12 . . . 6172 1 95 . 1 1 13 13 GLU HB2 H 1 1.961 0.004 . . . . . . 12 . . . 6172 1 96 . 1 1 13 13 GLU HG2 H 1 2.275 0.003 . . . . . . 12 . . . 6172 1 97 . 1 1 14 14 ALA N N 15 115.654 0.003 . . . . . . 13 . . . 6172 1 98 . 1 1 14 14 ALA H H 1 7.512 0.002 . . . . . . 13 . . . 6172 1 99 . 1 1 14 14 ALA HA H 1 4.912 0.002 . . . . . . 13 . . . 6172 1 100 . 1 1 14 14 ALA HB1 H 1 1.331 0.002 . . . . . . 13 . . . 6172 1 101 . 1 1 14 14 ALA HB2 H 1 1.331 0.002 . . . . . . 13 . . . 6172 1 102 . 1 1 14 14 ALA HB3 H 1 1.331 0.002 . . . . . . 13 . . . 6172 1 103 . 1 1 15 15 CYS N N 15 121.598 0.004 . . . . . . 14 . . . 6172 1 104 . 1 1 15 15 CYS H H 1 7.859 0.001 . . . . . . 14 . . . 6172 1 105 . 1 1 15 15 CYS HA H 1 4.233 0.002 . . . . . . 14 . . . 6172 1 106 . 1 1 15 15 CYS HB2 H 1 3.324 0.005 . . . . . . 14 . . . 6172 1 107 . 1 1 15 15 CYS HB3 H 1 2.741 0.004 . . . . . . 14 . . . 6172 1 108 . 1 1 16 16 ALA N N 15 120.347 0.006 . . . . . . 15 . . . 6172 1 109 . 1 1 16 16 ALA H H 1 7.488 0.002 . . . . . . 15 . . . 6172 1 110 . 1 1 16 16 ALA HA H 1 3.631 0.002 . . . . . . 15 . . . 6172 1 111 . 1 1 16 16 ALA HB1 H 1 1.381 0.001 . . . . . . 15 . . . 6172 1 112 . 1 1 16 16 ALA HB2 H 1 1.381 0.001 . . . . . . 15 . . . 6172 1 113 . 1 1 16 16 ALA HB3 H 1 1.381 0.001 . . . . . . 15 . . . 6172 1 114 . 1 1 17 17 GLU N N 15 120.660 0.002 . . . . . . 16 . . . 6172 1 115 . 1 1 17 17 GLU H H 1 8.239 0.002 . . . . . . 16 . . . 6172 1 116 . 1 1 17 17 GLU HA H 1 3.951 0.002 . . . . . . 16 . . . 6172 1 117 . 1 1 17 17 GLU HB2 H 1 2.103 0.001 . . . . . . 16 . . . 6172 1 118 . 1 1 17 17 GLU HB3 H 1 2.034 0.001 . . . . . . 16 . . . 6172 1 119 . 1 1 17 17 GLU HG2 H 1 2.320 0.004 . . . . . . 16 . . . 6172 1 120 . 1 1 17 17 GLU HG3 H 1 2.163 0.001 . . . . . . 16 . . . 6172 1 121 . 1 1 18 18 ALA N N 15 122.224 0.002 . . . . . . 17 . . . 6172 1 122 . 1 1 18 18 ALA H H 1 7.864 0.003 . . . . . . 17 . . . 6172 1 123 . 1 1 18 18 ALA HA H 1 4.077 0.006 . . . . . . 17 . . . 6172 1 124 . 1 1 18 18 ALA HB1 H 1 1.602 0.002 . . . . . . 17 . . . 6172 1 125 . 1 1 18 18 ALA HB2 H 1 1.602 0.002 . . . . . . 17 . . . 6172 1 126 . 1 1 18 18 ALA HB3 H 1 1.602 0.002 . . . . . . 17 . . . 6172 1 127 . 1 1 19 19 VAL N N 15 117.844 0.003 . . . . . . 18 . . . 6172 1 128 . 1 1 19 19 VAL H H 1 8.029 0.002 . . . . . . 18 . . . 6172 1 129 . 1 1 19 19 VAL HA H 1 3.303 0.002 . . . . . . 18 . . . 6172 1 130 . 1 1 19 19 VAL HB H 1 1.825 0.004 . . . . . . 18 . . . 6172 1 131 . 1 1 19 19 VAL HG11 H 1 0.614 0.001 . . . . . . 18 . . . 6172 1 132 . 1 1 19 19 VAL HG12 H 1 0.614 0.001 . . . . . . 18 . . . 6172 1 133 . 1 1 19 19 VAL HG13 H 1 0.614 0.001 . . . . . . 18 . . . 6172 1 134 . 1 1 19 19 VAL HG21 H 1 0.497 0.002 . . . . . . 18 . . . 6172 1 135 . 1 1 19 19 VAL HG22 H 1 0.497 0.002 . . . . . . 18 . . . 6172 1 136 . 1 1 19 19 VAL HG23 H 1 0.497 0.002 . . . . . . 18 . . . 6172 1 137 . 1 1 20 20 THR N N 15 116.592 0.002 . . . . . . 19 . . . 6172 1 138 . 1 1 20 20 THR H H 1 7.820 0.003 . . . . . . 19 . . . 6172 1 139 . 1 1 20 20 THR HA H 1 3.419 0.001 . . . . . . 19 . . . 6172 1 140 . 1 1 20 20 THR HB H 1 4.226 0.004 . . . . . . 19 . . . 6172 1 141 . 1 1 20 20 THR HG21 H 1 0.995 0.004 . . . . . . 19 . . . 6172 1 142 . 1 1 20 20 THR HG22 H 1 0.995 0.004 . . . . . . 19 . . . 6172 1 143 . 1 1 20 20 THR HG23 H 1 0.995 0.004 . . . . . . 19 . . . 6172 1 144 . 1 1 20 20 THR HG1 H 1 4.561 0.001 . . . . . . 19 . . . 6172 1 145 . 1 1 21 21 LYS N N 15 120.034 0.002 . . . . . . 20 . . . 6172 1 146 . 1 1 21 21 LYS H H 1 8.338 0.002 . . . . . . 20 . . . 6172 1 147 . 1 1 21 21 LYS HA H 1 3.885 0.001 . . . . . . 20 . . . 6172 1 148 . 1 1 21 21 LYS HB2 H 1 1.753 0.006 . . . . . . 20 . . . 6172 1 149 . 1 1 21 21 LYS HG2 H 1 1.596 0.002 . . . . . . 20 . . . 6172 1 150 . 1 1 21 21 LYS HG3 H 1 1.355 0.003 . . . . . . 20 . . . 6172 1 151 . 1 1 21 21 LYS HD2 H 1 1.492 0.001 . . . . . . 20 . . . 6172 1 152 . 1 1 22 22 ALA N N 15 120.034 0.002 . . . . . . 21 . . . 6172 1 153 . 1 1 22 22 ALA H H 1 7.639 0.002 . . . . . . 21 . . . 6172 1 154 . 1 1 22 22 ALA HA H 1 3.993 0.001 . . . . . . 21 . . . 6172 1 155 . 1 1 22 22 ALA HB1 H 1 1.342 0.002 . . . . . . 21 . . . 6172 1 156 . 1 1 22 22 ALA HB2 H 1 1.342 0.002 . . . . . . 21 . . . 6172 1 157 . 1 1 22 22 ALA HB3 H 1 1.342 0.002 . . . . . . 21 . . . 6172 1 158 . 1 1 23 23 VAL N N 15 116.280 0.002 . . . . . . 22 . . . 6172 1 159 . 1 1 23 23 VAL H H 1 7.574 0.003 . . . . . . 22 . . . 6172 1 160 . 1 1 23 23 VAL HA H 1 3.251 0.004 . . . . . . 22 . . . 6172 1 161 . 1 1 23 23 VAL HB H 1 1.956 0.002 . . . . . . 22 . . . 6172 1 162 . 1 1 23 23 VAL HG11 H 1 0.797 0.001 . . . . . . 22 . . . 6172 1 163 . 1 1 23 23 VAL HG12 H 1 0.797 0.001 . . . . . . 22 . . . 6172 1 164 . 1 1 23 23 VAL HG13 H 1 0.797 0.001 . . . . . . 22 . . . 6172 1 165 . 1 1 23 23 VAL HG21 H 1 0.598 0.002 . . . . . . 22 . . . 6172 1 166 . 1 1 23 23 VAL HG22 H 1 0.598 0.002 . . . . . . 22 . . . 6172 1 167 . 1 1 23 23 VAL HG23 H 1 0.598 0.002 . . . . . . 22 . . . 6172 1 168 . 1 1 24 24 GLN N N 15 117.531 0.002 . . . . . . 23 . . . 6172 1 169 . 1 1 24 24 GLN H H 1 8.374 0.001 . . . . . . 23 . . . 6172 1 170 . 1 1 24 24 GLN HA H 1 4.314 0.001 . . . . . . 23 . . . 6172 1 171 . 1 1 24 24 GLN HB2 H 1 2.004 0.002 . . . . . . 23 . . . 6172 1 172 . 1 1 24 24 GLN HB3 H 1 1.875 0.003 . . . . . . 23 . . . 6172 1 173 . 1 1 24 24 GLN HG2 H 1 2.387 0.001 . . . . . . 23 . . . 6172 1 174 . 1 1 24 24 GLN HG3 H 1 2.251 0.003 . . . . . . 23 . . . 6172 1 175 . 1 1 24 24 GLN NE2 N 15 108.458 0.003 . . . . . . 23 . . . 6172 1 176 . 1 1 24 24 GLN HE21 H 1 7.213 0.003 . . . . . . 23 . . . 6172 1 177 . 1 1 24 24 GLN HE22 H 1 6.587 0.003 . . . . . . 23 . . . 6172 1 178 . 1 1 25 25 ASN N N 15 116.280 0.003 . . . . . . 24 . . . 6172 1 179 . 1 1 25 25 ASN H H 1 8.002 0.001 . . . . . . 24 . . . 6172 1 180 . 1 1 25 25 ASN HA H 1 4.339 0.003 . . . . . . 24 . . . 6172 1 181 . 1 1 25 25 ASN HB2 H 1 2.780 0.006 . . . . . . 24 . . . 6172 1 182 . 1 1 25 25 ASN HB3 H 1 2.720 0.002 . . . . . . 24 . . . 6172 1 183 . 1 1 25 25 ASN ND2 N 15 111.900 0.004 . . . . . . 24 . . . 6172 1 184 . 1 1 25 25 ASN HD21 H 1 7.552 0.004 . . . . . . 24 . . . 6172 1 185 . 1 1 25 25 ASN HD22 H 1 6.683 0.001 . . . . . . 24 . . . 6172 1 186 . 1 1 26 26 GLU N N 15 115.967 0.004 . . . . . . 25 . . . 6172 1 187 . 1 1 26 26 GLU H H 1 7.156 0.003 . . . . . . 25 . . . 6172 1 188 . 1 1 26 26 GLU HA H 1 4.291 0.001 . . . . . . 25 . . . 6172 1 189 . 1 1 26 26 GLU HB2 H 1 2.051 0.001 . . . . . . 25 . . . 6172 1 190 . 1 1 26 26 GLU HB3 H 1 1.772 0.004 . . . . . . 25 . . . 6172 1 191 . 1 1 26 26 GLU HG2 H 1 2.205 0.004 . . . . . . 25 . . . 6172 1 192 . 1 1 26 26 GLU HG3 H 1 2.161 0.006 . . . . . . 25 . . . 6172 1 193 . 1 1 27 27 ASP N N 15 117.531 0.004 . . . . . . 26 . . . 6172 1 194 . 1 1 27 27 ASP H H 1 7.727 0.001 . . . . . . 26 . . . 6172 1 195 . 1 1 27 27 ASP HA H 1 4.574 0.007 . . . . . . 26 . . . 6172 1 196 . 1 1 27 27 ASP HB2 H 1 2.429 0.001 . . . . . . 26 . . . 6172 1 197 . 1 1 28 28 ALA N N 15 127.229 0.001 . . . . . . 27 . . . 6172 1 198 . 1 1 28 28 ALA H H 1 8.702 0.002 . . . . . . 27 . . . 6172 1 199 . 1 1 28 28 ALA HA H 1 4.255 0.001 . . . . . . 27 . . . 6172 1 200 . 1 1 28 28 ALA HB1 H 1 1.380 0.004 . . . . . . 27 . . . 6172 1 201 . 1 1 28 28 ALA HB2 H 1 1.380 0.004 . . . . . . 27 . . . 6172 1 202 . 1 1 28 28 ALA HB3 H 1 1.380 0.004 . . . . . . 27 . . . 6172 1 203 . 1 1 29 29 GLN N N 15 112.838 0.002 . . . . . . 28 . . . 6172 1 204 . 1 1 29 29 GLN H H 1 7.893 0.001 . . . . . . 28 . . . 6172 1 205 . 1 1 29 29 GLN HA H 1 4.265 0.002 . . . . . . 28 . . . 6172 1 206 . 1 1 29 29 GLN HB2 H 1 2.235 0.003 . . . . . . 28 . . . 6172 1 207 . 1 1 29 29 GLN HB3 H 1 2.017 0.003 . . . . . . 28 . . . 6172 1 208 . 1 1 29 29 GLN HG2 H 1 2.397 0.010 . . . . . . 28 . . . 6172 1 209 . 1 1 29 29 GLN HG3 H 1 2.272 0.005 . . . . . . 28 . . . 6172 1 210 . 1 1 29 29 GLN NE2 N 15 111.899 0.002 . . . . . . 28 . . . 6172 1 211 . 1 1 29 29 GLN HE21 H 1 7.528 0.002 . . . . . . 28 . . . 6172 1 212 . 1 1 29 29 GLN HE22 H 1 6.742 0.003 . . . . . . 28 . . . 6172 1 213 . 1 1 30 30 ALA N N 15 123.162 0.003 . . . . . . 29 . . . 6172 1 214 . 1 1 30 30 ALA H H 1 7.640 0.002 . . . . . . 29 . . . 6172 1 215 . 1 1 30 30 ALA HA H 1 4.467 0.002 . . . . . . 29 . . . 6172 1 216 . 1 1 30 30 ALA HB1 H 1 1.232 0.001 . . . . . . 29 . . . 6172 1 217 . 1 1 30 30 ALA HB2 H 1 1.232 0.001 . . . . . . 29 . . . 6172 1 218 . 1 1 30 30 ALA HB3 H 1 1.232 0.001 . . . . . . 29 . . . 6172 1 219 . 1 1 31 31 THR N N 15 115.028 0.003 . . . . . . 30 . . . 6172 1 220 . 1 1 31 31 THR H H 1 8.589 0.004 . . . . . . 30 . . . 6172 1 221 . 1 1 31 31 THR HA H 1 4.535 0.005 . . . . . . 30 . . . 6172 1 222 . 1 1 31 31 THR HB H 1 3.997 0.006 . . . . . . 30 . . . 6172 1 223 . 1 1 31 31 THR HG21 H 1 1.092 0.002 . . . . . . 30 . . . 6172 1 224 . 1 1 31 31 THR HG22 H 1 1.092 0.002 . . . . . . 30 . . . 6172 1 225 . 1 1 31 31 THR HG23 H 1 1.092 0.002 . . . . . . 30 . . . 6172 1 226 . 1 1 32 32 VAL N N 15 124.414 0.003 . . . . . . 31 . . . 6172 1 227 . 1 1 32 32 VAL H H 1 8.749 0.001 . . . . . . 31 . . . 6172 1 228 . 1 1 32 32 VAL HA H 1 4.559 0.012 . . . . . . 31 . . . 6172 1 229 . 1 1 32 32 VAL HB H 1 1.899 0.003 . . . . . . 31 . . . 6172 1 230 . 1 1 32 32 VAL HG11 H 1 0.744 0.002 . . . . . . 31 . . . 6172 1 231 . 1 1 32 32 VAL HG12 H 1 0.744 0.002 . . . . . . 31 . . . 6172 1 232 . 1 1 32 32 VAL HG13 H 1 0.744 0.002 . . . . . . 31 . . . 6172 1 233 . 1 1 32 32 VAL HG21 H 1 0.538 0.001 . . . . . . 31 . . . 6172 1 234 . 1 1 32 32 VAL HG22 H 1 0.538 0.001 . . . . . . 31 . . . 6172 1 235 . 1 1 32 32 VAL HG23 H 1 0.538 0.001 . . . . . . 31 . . . 6172 1 236 . 1 1 33 33 GLN N N 15 126.917 0.003 . . . . . . 32 . . . 6172 1 237 . 1 1 33 33 GLN H H 1 8.858 0.001 . . . . . . 32 . . . 6172 1 238 . 1 1 33 33 GLN HA H 1 4.640 0.001 . . . . . . 32 . . . 6172 1 239 . 1 1 33 33 GLN HB2 H 1 1.988 0.001 . . . . . . 32 . . . 6172 1 240 . 1 1 33 33 GLN HB3 H 1 1.831 0.003 . . . . . . 32 . . . 6172 1 241 . 1 1 33 33 GLN HG2 H 1 2.182 0.002 . . . . . . 32 . . . 6172 1 242 . 1 1 33 33 GLN NE2 N 15 111.274 0.003 . . . . . . 32 . . . 6172 1 243 . 1 1 33 33 GLN HE21 H 1 7.415 0.002 . . . . . . 32 . . . 6172 1 244 . 1 1 33 33 GLN HE22 H 1 6.674 0.002 . . . . . . 32 . . . 6172 1 245 . 1 1 34 34 VAL N N 15 124.414 0.002 . . . . . . 33 . . . 6172 1 246 . 1 1 34 34 VAL H H 1 8.944 0.001 . . . . . . 33 . . . 6172 1 247 . 1 1 34 34 VAL HA H 1 4.331 0.003 . . . . . . 33 . . . 6172 1 248 . 1 1 34 34 VAL HB H 1 1.878 0.002 . . . . . . 33 . . . 6172 1 249 . 1 1 34 34 VAL HG11 H 1 0.687 0.002 . . . . . . 33 . . . 6172 1 250 . 1 1 34 34 VAL HG12 H 1 0.687 0.002 . . . . . . 33 . . . 6172 1 251 . 1 1 34 34 VAL HG13 H 1 0.687 0.002 . . . . . . 33 . . . 6172 1 252 . 1 1 34 34 VAL HG21 H 1 0.551 0.003 . . . . . . 33 . . . 6172 1 253 . 1 1 34 34 VAL HG22 H 1 0.551 0.003 . . . . . . 33 . . . 6172 1 254 . 1 1 34 34 VAL HG23 H 1 0.551 0.003 . . . . . . 33 . . . 6172 1 255 . 1 1 35 35 ASP N N 15 127.542 0.002 . . . . . . 34 . . . 6172 1 256 . 1 1 35 35 ASP H H 1 8.346 0.002 . . . . . . 34 . . . 6172 1 257 . 1 1 35 35 ASP HA H 1 4.845 0.002 . . . . . . 34 . . . 6172 1 258 . 1 1 35 35 ASP HB2 H 1 2.995 0.004 . . . . . . 34 . . . 6172 1 259 . 1 1 35 35 ASP HB3 H 1 2.348 0.001 . . . . . . 34 . . . 6172 1 260 . 1 1 36 36 LEU N N 15 125.039 0.002 . . . . . . 35 . . . 6172 1 261 . 1 1 36 36 LEU H H 1 8.825 0.002 . . . . . . 35 . . . 6172 1 262 . 1 1 36 36 LEU HA H 1 3.639 0.002 . . . . . . 35 . . . 6172 1 263 . 1 1 36 36 LEU HB2 H 1 1.617 0.001 . . . . . . 35 . . . 6172 1 264 . 1 1 36 36 LEU HB3 H 1 1.414 0.003 . . . . . . 35 . . . 6172 1 265 . 1 1 36 36 LEU HG H 1 1.500 0.001 . . . . . . 35 . . . 6172 1 266 . 1 1 36 36 LEU HD11 H 1 0.697 0.002 . . . . . . 35 . . . 6172 1 267 . 1 1 36 36 LEU HD12 H 1 0.697 0.002 . . . . . . 35 . . . 6172 1 268 . 1 1 36 36 LEU HD13 H 1 0.697 0.002 . . . . . . 35 . . . 6172 1 269 . 1 1 36 36 LEU HD21 H 1 0.477 0.007 . . . . . . 35 . . . 6172 1 270 . 1 1 36 36 LEU HD22 H 1 0.477 0.007 . . . . . . 35 . . . 6172 1 271 . 1 1 36 36 LEU HD23 H 1 0.477 0.007 . . . . . . 35 . . . 6172 1 272 . 1 1 37 37 THR N N 15 113.151 0.002 . . . . . . 36 . . . 6172 1 273 . 1 1 37 37 THR H H 1 8.373 0.001 . . . . . . 36 . . . 6172 1 274 . 1 1 37 37 THR HA H 1 4.002 0.004 . . . . . . 36 . . . 6172 1 275 . 1 1 37 37 THR HB H 1 4.186 0.002 . . . . . . 36 . . . 6172 1 276 . 1 1 37 37 THR HG21 H 1 1.130 0.003 . . . . . . 36 . . . 6172 1 277 . 1 1 37 37 THR HG22 H 1 1.130 0.003 . . . . . . 36 . . . 6172 1 278 . 1 1 37 37 THR HG23 H 1 1.130 0.003 . . . . . . 36 . . . 6172 1 279 . 1 1 38 38 SER N N 15 115.028 0.002 . . . . . . 37 . . . 6172 1 280 . 1 1 38 38 SER H H 1 7.709 0.002 . . . . . . 37 . . . 6172 1 281 . 1 1 38 38 SER HA H 1 4.267 0.012 . . . . . . 37 . . . 6172 1 282 . 1 1 38 38 SER HB2 H 1 3.806 0.001 . . . . . . 37 . . . 6172 1 283 . 1 1 38 38 SER HB3 H 1 3.665 0.001 . . . . . . 37 . . . 6172 1 284 . 1 1 39 39 LYS N N 15 115.966 0.002 . . . . . . 38 . . . 6172 1 285 . 1 1 39 39 LYS H H 1 7.890 0.001 . . . . . . 38 . . . 6172 1 286 . 1 1 39 39 LYS HA H 1 3.486 0.001 . . . . . . 38 . . . 6172 1 287 . 1 1 39 39 LYS HB2 H 1 2.024 0.012 . . . . . . 38 . . . 6172 1 288 . 1 1 39 39 LYS HG2 H 1 1.230 0.001 . . . . . . 38 . . . 6172 1 289 . 1 1 39 39 LYS HG3 H 1 1.141 0.003 . . . . . . 38 . . . 6172 1 290 . 1 1 39 39 LYS HD2 H 1 1.515 0.004 . . . . . . 38 . . . 6172 1 291 . 1 1 40 40 LYS N N 15 115.654 0.002 . . . . . . 39 . . . 6172 1 292 . 1 1 40 40 LYS H H 1 7.410 0.002 . . . . . . 39 . . . 6172 1 293 . 1 1 40 40 LYS HA H 1 4.764 0.002 . . . . . . 39 . . . 6172 1 294 . 1 1 40 40 LYS HB2 H 1 1.330 0.004 . . . . . . 39 . . . 6172 1 295 . 1 1 40 40 LYS HG2 H 1 1.224 0.004 . . . . . . 39 . . . 6172 1 296 . 1 1 40 40 LYS HG3 H 1 1.178 0.007 . . . . . . 39 . . . 6172 1 297 . 1 1 40 40 LYS HD2 H 1 1.600 0.003 . . . . . . 39 . . . 6172 1 298 . 1 1 41 41 VAL N N 15 126.291 0.004 . . . . . . 40 . . . 6172 1 299 . 1 1 41 41 VAL H H 1 9.487 0.002 . . . . . . 40 . . . 6172 1 300 . 1 1 41 41 VAL HA H 1 4.678 0.004 . . . . . . 40 . . . 6172 1 301 . 1 1 41 41 VAL HB H 1 1.801 0.001 . . . . . . 40 . . . 6172 1 302 . 1 1 41 41 VAL HG11 H 1 0.713 0.001 . . . . . . 40 . . . 6172 1 303 . 1 1 41 41 VAL HG12 H 1 0.713 0.001 . . . . . . 40 . . . 6172 1 304 . 1 1 41 41 VAL HG13 H 1 0.713 0.001 . . . . . . 40 . . . 6172 1 305 . 1 1 41 41 VAL HG21 H 1 0.609 0.005 . . . . . . 40 . . . 6172 1 306 . 1 1 41 41 VAL HG22 H 1 0.609 0.005 . . . . . . 40 . . . 6172 1 307 . 1 1 41 41 VAL HG23 H 1 0.609 0.005 . . . . . . 40 . . . 6172 1 308 . 1 1 42 42 THR N N 15 124.414 0.002 . . . . . . 41 . . . 6172 1 309 . 1 1 42 42 THR H H 1 9.233 0.001 . . . . . . 41 . . . 6172 1 310 . 1 1 42 42 THR HA H 1 4.862 0.002 . . . . . . 41 . . . 6172 1 311 . 1 1 42 42 THR HB H 1 3.912 0.001 . . . . . . 41 . . . 6172 1 312 . 1 1 42 42 THR HG21 H 1 0.974 0.001 . . . . . . 41 . . . 6172 1 313 . 1 1 42 42 THR HG22 H 1 0.974 0.001 . . . . . . 41 . . . 6172 1 314 . 1 1 42 42 THR HG23 H 1 0.974 0.001 . . . . . . 41 . . . 6172 1 315 . 1 1 43 43 ILE N N 15 128.481 0.002 . . . . . . 42 . . . 6172 1 316 . 1 1 43 43 ILE H H 1 9.348 0.001 . . . . . . 42 . . . 6172 1 317 . 1 1 43 43 ILE HA H 1 4.991 0.001 . . . . . . 42 . . . 6172 1 318 . 1 1 43 43 ILE HB H 1 1.578 0.002 . . . . . . 42 . . . 6172 1 319 . 1 1 43 43 ILE HG21 H 1 0.809 0.002 . . . . . . 42 . . . 6172 1 320 . 1 1 43 43 ILE HG22 H 1 0.809 0.002 . . . . . . 42 . . . 6172 1 321 . 1 1 43 43 ILE HG23 H 1 0.809 0.002 . . . . . . 42 . . . 6172 1 322 . 1 1 43 43 ILE HG12 H 1 1.495 0.002 . . . . . . 42 . . . 6172 1 323 . 1 1 43 43 ILE HD11 H 1 0.703 0.014 . . . . . . 42 . . . 6172 1 324 . 1 1 43 43 ILE HD12 H 1 0.703 0.014 . . . . . . 42 . . . 6172 1 325 . 1 1 43 43 ILE HD13 H 1 0.703 0.014 . . . . . . 42 . . . 6172 1 326 . 1 1 44 44 THR N N 15 125.040 0.002 . . . . . . 43 . . . 6172 1 327 . 1 1 44 44 THR H H 1 8.751 0.001 . . . . . . 43 . . . 6172 1 328 . 1 1 44 44 THR HA H 1 5.167 0.002 . . . . . . 43 . . . 6172 1 329 . 1 1 44 44 THR HB H 1 3.996 0.003 . . . . . . 43 . . . 6172 1 330 . 1 1 44 44 THR HG21 H 1 1.034 0.004 . . . . . . 43 . . . 6172 1 331 . 1 1 44 44 THR HG22 H 1 1.034 0.004 . . . . . . 43 . . . 6172 1 332 . 1 1 44 44 THR HG23 H 1 1.034 0.004 . . . . . . 43 . . . 6172 1 333 . 1 1 45 45 SER N N 15 119.095 0.003 . . . . . . 44 . . . 6172 1 334 . 1 1 45 45 SER H H 1 8.487 0.002 . . . . . . 44 . . . 6172 1 335 . 1 1 45 45 SER HA H 1 4.683 0.005 . . . . . . 44 . . . 6172 1 336 . 1 1 45 45 SER HB2 H 1 3.894 0.002 . . . . . . 44 . . . 6172 1 337 . 1 1 45 45 SER HB3 H 1 3.327 0.002 . . . . . . 44 . . . 6172 1 338 . 1 1 45 45 SER HG H 1 6.849 0.002 . . . . . . 44 . . . 6172 1 339 . 1 1 46 46 ALA N N 15 125.352 0.003 . . . . . . 45 . . . 6172 1 340 . 1 1 46 46 ALA H H 1 8.497 0.001 . . . . . . 45 . . . 6172 1 341 . 1 1 46 46 ALA HA H 1 4.343 0.003 . . . . . . 45 . . . 6172 1 342 . 1 1 46 46 ALA HB1 H 1 1.295 0.003 . . . . . . 45 . . . 6172 1 343 . 1 1 46 46 ALA HB2 H 1 1.295 0.003 . . . . . . 45 . . . 6172 1 344 . 1 1 46 46 ALA HB3 H 1 1.295 0.003 . . . . . . 45 . . . 6172 1 345 . 1 1 47 47 LEU N N 15 119.721 0.003 . . . . . . 46 . . . 6172 1 346 . 1 1 47 47 LEU H H 1 8.580 0.003 . . . . . . 46 . . . 6172 1 347 . 1 1 47 47 LEU HA H 1 4.134 0.003 . . . . . . 46 . . . 6172 1 348 . 1 1 47 47 LEU HB2 H 1 1.619 0.002 . . . . . . 46 . . . 6172 1 349 . 1 1 47 47 LEU HB3 H 1 1.292 0.002 . . . . . . 46 . . . 6172 1 350 . 1 1 47 47 LEU HG H 1 1.562 0.006 . . . . . . 46 . . . 6172 1 351 . 1 1 47 47 LEU HD11 H 1 0.722 0.004 . . . . . . 46 . . . 6172 1 352 . 1 1 47 47 LEU HD12 H 1 0.722 0.004 . . . . . . 46 . . . 6172 1 353 . 1 1 47 47 LEU HD13 H 1 0.722 0.004 . . . . . . 46 . . . 6172 1 354 . 1 1 47 47 LEU HD21 H 1 0.698 0.007 . . . . . . 46 . . . 6172 1 355 . 1 1 47 47 LEU HD22 H 1 0.698 0.007 . . . . . . 46 . . . 6172 1 356 . 1 1 47 47 LEU HD23 H 1 0.698 0.007 . . . . . . 46 . . . 6172 1 357 . 1 1 48 48 GLY N N 15 104.078 0.002 . . . . . . 47 . . . 6172 1 358 . 1 1 48 48 GLY H H 1 8.046 0.004 . . . . . . 47 . . . 6172 1 359 . 1 1 48 48 GLY HA2 H 1 4.206 0.002 . . . . . . 47 . . . 6172 1 360 . 1 1 48 48 GLY HA3 H 1 3.785 0.001 . . . . . . 47 . . . 6172 1 361 . 1 1 49 49 GLU N N 15 119.721 0.001 . . . . . . 48 . . . 6172 1 362 . 1 1 49 49 GLU H H 1 8.640 0.001 . . . . . . 48 . . . 6172 1 363 . 1 1 49 49 GLU HA H 1 3.592 0.002 . . . . . . 48 . . . 6172 1 364 . 1 1 49 49 GLU HB2 H 1 2.070 0.005 . . . . . . 48 . . . 6172 1 365 . 1 1 49 49 GLU HB3 H 1 1.875 0.001 . . . . . . 48 . . . 6172 1 366 . 1 1 49 49 GLU HG2 H 1 2.105 0.005 . . . . . . 48 . . . 6172 1 367 . 1 1 50 50 GLU N N 15 117.531 0.001 . . . . . . 49 . . . 6172 1 368 . 1 1 50 50 GLU H H 1 8.916 0.002 . . . . . . 49 . . . 6172 1 369 . 1 1 50 50 GLU HA H 1 3.878 0.001 . . . . . . 49 . . . 6172 1 370 . 1 1 50 50 GLU HB2 H 1 1.967 0.001 . . . . . . 49 . . . 6172 1 371 . 1 1 50 50 GLU HB3 H 1 1.891 0.004 . . . . . . 49 . . . 6172 1 372 . 1 1 50 50 GLU HG2 H 1 2.211 0.001 . . . . . . 49 . . . 6172 1 373 . 1 1 50 50 GLU HG3 H 1 2.070 0.001 . . . . . . 49 . . . 6172 1 374 . 1 1 51 51 GLN N N 15 118.470 0.002 . . . . . . 50 . . . 6172 1 375 . 1 1 51 51 GLN H H 1 7.629 0.001 . . . . . . 50 . . . 6172 1 376 . 1 1 51 51 GLN HA H 1 3.998 0.001 . . . . . . 50 . . . 6172 1 377 . 1 1 51 51 GLN HB2 H 1 2.253 0.002 . . . . . . 50 . . . 6172 1 378 . 1 1 51 51 GLN HB3 H 1 1.879 0.001 . . . . . . 50 . . . 6172 1 379 . 1 1 51 51 GLN HG2 H 1 2.387 0.002 . . . . . . 50 . . . 6172 1 380 . 1 1 51 51 GLN NE2 N 15 112.838 0.002 . . . . . . 50 . . . 6172 1 381 . 1 1 51 51 GLN HE21 H 1 7.883 0.003 . . . . . . 50 . . . 6172 1 382 . 1 1 51 51 GLN HE22 H 1 6.889 0.001 . . . . . . 50 . . . 6172 1 383 . 1 1 52 52 LEU N N 15 120.347 0.001 . . . . . . 51 . . . 6172 1 384 . 1 1 52 52 LEU H H 1 7.983 0.001 . . . . . . 51 . . . 6172 1 385 . 1 1 52 52 LEU HA H 1 3.865 0.001 . . . . . . 51 . . . 6172 1 386 . 1 1 52 52 LEU HB2 H 1 1.899 0.001 . . . . . . 51 . . . 6172 1 387 . 1 1 52 52 LEU HB3 H 1 0.991 0.002 . . . . . . 51 . . . 6172 1 388 . 1 1 52 52 LEU HG H 1 1.638 0.002 . . . . . . 51 . . . 6172 1 389 . 1 1 52 52 LEU HD11 H 1 0.757 0.002 . . . . . . 51 . . . 6172 1 390 . 1 1 52 52 LEU HD12 H 1 0.757 0.002 . . . . . . 51 . . . 6172 1 391 . 1 1 52 52 LEU HD13 H 1 0.757 0.002 . . . . . . 51 . . . 6172 1 392 . 1 1 52 52 LEU HD21 H 1 0.666 0.001 . . . . . . 51 . . . 6172 1 393 . 1 1 52 52 LEU HD22 H 1 0.666 0.001 . . . . . . 51 . . . 6172 1 394 . 1 1 52 52 LEU HD23 H 1 0.666 0.001 . . . . . . 51 . . . 6172 1 395 . 1 1 53 53 ARG N N 15 117.844 0.001 . . . . . . 52 . . . 6172 1 396 . 1 1 53 53 ARG H H 1 8.598 0.002 . . . . . . 52 . . . 6172 1 397 . 1 1 53 53 ARG HA H 1 3.637 0.001 . . . . . . 52 . . . 6172 1 398 . 1 1 53 53 ARG HB2 H 1 1.826 0.002 . . . . . . 52 . . . 6172 1 399 . 1 1 53 53 ARG HB3 H 1 1.756 0.003 . . . . . . 52 . . . 6172 1 400 . 1 1 53 53 ARG HG2 H 1 1.355 0.003 . . . . . . 52 . . . 6172 1 401 . 1 1 53 53 ARG HD2 H 1 3.146 0.002 . . . . . . 52 . . . 6172 1 402 . 1 1 53 53 ARG HD3 H 1 3.053 0.007 . . . . . . 52 . . . 6172 1 403 . 1 1 54 54 THR N N 15 115.967 0.002 . . . . . . 53 . . . 6172 1 404 . 1 1 54 54 THR H H 1 7.992 0.001 . . . . . . 53 . . . 6172 1 405 . 1 1 54 54 THR HA H 1 3.865 0.002 . . . . . . 53 . . . 6172 1 406 . 1 1 54 54 THR HB H 1 4.141 0.001 . . . . . . 53 . . . 6172 1 407 . 1 1 54 54 THR HG21 H 1 1.166 0.002 . . . . . . 53 . . . 6172 1 408 . 1 1 54 54 THR HG22 H 1 1.166 0.002 . . . . . . 53 . . . 6172 1 409 . 1 1 54 54 THR HG23 H 1 1.166 0.002 . . . . . . 53 . . . 6172 1 410 . 1 1 55 55 ALA N N 15 125.040 0.002 . . . . . . 54 . . . 6172 1 411 . 1 1 55 55 ALA H H 1 7.926 0.001 . . . . . . 54 . . . 6172 1 412 . 1 1 55 55 ALA HA H 1 4.101 0.002 . . . . . . 54 . . . 6172 1 413 . 1 1 55 55 ALA HB1 H 1 1.296 0.002 . . . . . . 54 . . . 6172 1 414 . 1 1 55 55 ALA HB2 H 1 1.296 0.002 . . . . . . 54 . . . 6172 1 415 . 1 1 55 55 ALA HB3 H 1 1.296 0.002 . . . . . . 54 . . . 6172 1 416 . 1 1 56 56 ILE N N 15 118.469 0.003 . . . . . . 55 . . . 6172 1 417 . 1 1 56 56 ILE H H 1 8.041 0.001 . . . . . . 55 . . . 6172 1 418 . 1 1 56 56 ILE HA H 1 3.303 0.002 . . . . . . 55 . . . 6172 1 419 . 1 1 56 56 ILE HB H 1 1.602 0.002 . . . . . . 55 . . . 6172 1 420 . 1 1 56 56 ILE HG21 H 1 0.640 0.004 . . . . . . 55 . . . 6172 1 421 . 1 1 56 56 ILE HG22 H 1 0.640 0.004 . . . . . . 55 . . . 6172 1 422 . 1 1 56 56 ILE HG23 H 1 0.640 0.004 . . . . . . 55 . . . 6172 1 423 . 1 1 56 56 ILE HG12 H 1 0.875 0.003 . . . . . . 55 . . . 6172 1 424 . 1 1 56 56 ILE HD11 H 1 0.459 0.002 . . . . . . 55 . . . 6172 1 425 . 1 1 56 56 ILE HD12 H 1 0.459 0.002 . . . . . . 55 . . . 6172 1 426 . 1 1 56 56 ILE HD13 H 1 0.459 0.002 . . . . . . 55 . . . 6172 1 427 . 1 1 57 57 ALA N N 15 121.911 0.003 . . . . . . 56 . . . 6172 1 428 . 1 1 57 57 ALA H H 1 8.040 0.001 . . . . . . 56 . . . 6172 1 429 . 1 1 57 57 ALA HA H 1 4.755 0.006 . . . . . . 56 . . . 6172 1 430 . 1 1 57 57 ALA HB1 H 1 1.476 0.005 . . . . . . 56 . . . 6172 1 431 . 1 1 57 57 ALA HB2 H 1 1.476 0.005 . . . . . . 56 . . . 6172 1 432 . 1 1 57 57 ALA HB3 H 1 1.476 0.005 . . . . . . 56 . . . 6172 1 433 . 1 1 58 58 SER N N 15 115.967 0.003 . . . . . . 57 . . . 6172 1 434 . 1 1 58 58 SER H H 1 8.273 0.004 . . . . . . 57 . . . 6172 1 435 . 1 1 58 58 SER HA H 1 4.217 0.004 . . . . . . 57 . . . 6172 1 436 . 1 1 58 58 SER HB2 H 1 4.006 0.002 . . . . . . 57 . . . 6172 1 437 . 1 1 58 58 SER HB3 H 1 3.968 0.003 . . . . . . 57 . . . 6172 1 438 . 1 1 59 59 ALA N N 15 122.850 0.003 . . . . . . 58 . . . 6172 1 439 . 1 1 59 59 ALA H H 1 7.358 0.003 . . . . . . 58 . . . 6172 1 440 . 1 1 59 59 ALA HA H 1 4.473 0.003 . . . . . . 58 . . . 6172 1 441 . 1 1 59 59 ALA HB1 H 1 1.464 0.003 . . . . . . 58 . . . 6172 1 442 . 1 1 59 59 ALA HB2 H 1 1.464 0.003 . . . . . . 58 . . . 6172 1 443 . 1 1 59 59 ALA HB3 H 1 1.464 0.003 . . . . . . 58 . . . 6172 1 444 . 1 1 60 60 GLY N N 15 105.017 0.003 . . . . . . 59 . . . 6172 1 445 . 1 1 60 60 GLY H H 1 7.983 0.002 . . . . . . 59 . . . 6172 1 446 . 1 1 60 60 GLY HA2 H 1 3.961 0.001 . . . . . . 59 . . . 6172 1 447 . 1 1 60 60 GLY HA3 H 1 3.582 0.005 . . . . . . 59 . . . 6172 1 448 . 1 1 61 61 HIS N N 15 118.156 0.003 . . . . . . 60 . . . 6172 1 449 . 1 1 61 61 HIS H H 1 6.969 0.001 . . . . . . 60 . . . 6172 1 450 . 1 1 61 61 HIS HA H 1 4.414 0.004 . . . . . . 60 . . . 6172 1 451 . 1 1 61 61 HIS HB2 H 1 2.504 0.001 . . . . . . 60 . . . 6172 1 452 . 1 1 61 61 HIS HB3 H 1 2.311 0.001 . . . . . . 60 . . . 6172 1 453 . 1 1 61 61 HIS HD2 H 1 6.346 0.003 . . . . . . 60 . . . 6172 1 454 . 1 1 61 61 HIS HE1 H 1 7.668 0.003 . . . . . . 60 . . . 6172 1 455 . 1 1 62 62 GLU N N 15 120.660 0.003 . . . . . . 61 . . . 6172 1 456 . 1 1 62 62 GLU H H 1 8.041 0.003 . . . . . . 61 . . . 6172 1 457 . 1 1 62 62 GLU HA H 1 4.421 0.006 . . . . . . 61 . . . 6172 1 458 . 1 1 62 62 GLU HB2 H 1 1.893 0.002 . . . . . . 61 . . . 6172 1 459 . 1 1 62 62 GLU HB3 H 1 1.725 0.002 . . . . . . 61 . . . 6172 1 460 . 1 1 62 62 GLU HG2 H 1 2.119 0.004 . . . . . . 61 . . . 6172 1 461 . 1 1 62 62 GLU HG3 H 1 2.075 0.001 . . . . . . 61 . . . 6172 1 462 . 1 1 63 63 VAL N N 15 119.721 0.002 . . . . . . 62 . . . 6172 1 463 . 1 1 63 63 VAL H H 1 8.026 0.002 . . . . . . 62 . . . 6172 1 464 . 1 1 63 63 VAL HA H 1 4.573 0.003 . . . . . . 62 . . . 6172 1 465 . 1 1 63 63 VAL HB H 1 1.918 0.003 . . . . . . 62 . . . 6172 1 466 . 1 1 63 63 VAL HG11 H 1 1.045 0.002 . . . . . . 62 . . . 6172 1 467 . 1 1 63 63 VAL HG12 H 1 1.045 0.002 . . . . . . 62 . . . 6172 1 468 . 1 1 63 63 VAL HG13 H 1 1.045 0.002 . . . . . . 62 . . . 6172 1 469 . 1 1 63 63 VAL HG21 H 1 0.860 0.004 . . . . . . 62 . . . 6172 1 470 . 1 1 63 63 VAL HG22 H 1 0.860 0.004 . . . . . . 62 . . . 6172 1 471 . 1 1 63 63 VAL HG23 H 1 0.860 0.004 . . . . . . 62 . . . 6172 1 472 . 1 1 64 64 GLU N N 15 132.548 0.002 . . . . . . 63 . . . 6172 1 473 . 1 1 64 64 GLU H H 1 8.489 0.002 . . . . . . 63 . . . 6172 1 474 . 1 1 64 64 GLU HA H 1 3.977 0.004 . . . . . . 63 . . . 6172 1 475 . 1 1 64 64 GLU HB2 H 1 1.947 0.001 . . . . . . 63 . . . 6172 1 476 . 1 1 64 64 GLU HB3 H 1 1.737 0.002 . . . . . . 63 . . . 6172 1 477 . 1 1 64 64 GLU HG2 H 1 2.095 0.002 . . . . . . 63 . . . 6172 1 stop_ save_