data_4951 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4951 _Entry.Title ; Structure of the Anchor-Domain of Myristoylated and Non-myristoylated HIV-1 Nef Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-01-31 _Entry.Accession_date 2001-01-31 _Entry.Last_release_date 2015-08-05 _Entry.Original_release_date 2015-08-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.81 _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 Matthias Geyer . . . 4951 2 Claudia Munte . E. . 4951 3 Hans Kalbitzer . R. . 4951 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4951 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 410 4951 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 3 . . 2008-08-11 2001-01-31 update BMRB 'Updating non-standard residue' 4951 2 . . 2008-07-17 2001-01-31 update BMRB 'Updating non-standard residue' 4951 1 . . 2001-03-09 2001-01-31 original author . 4951 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4951 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99272560 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of the Anchor-Domain of Myristoylated and Non-myristoylated HIV-1 Nef Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 289 _Citation.Journal_issue 1 _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 123 _Citation.Page_last 138 _Citation.Year 1999 _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 Matthias Geyer . . . 4951 1 2 Claudia Munte . E. . 4951 1 3 Jacqueline Schorr . . . 4951 1 4 Roland Kellner . . . 4951 1 5 Hans Kalbitzer . R. . 4951 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HIV 4951 1 'NMR spectroscopy' 4951 1 Nef 4951 1 myristoylation 4951 1 myristylation 4951 1 'structure determination' 4951 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4951 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Neidig KP, Geyer M, Gorler A, Antz C, Saffrich R, Beneicke W, Kalbitzer HR. AURELIA, A program for computer-aided analysis of multidimensional NMR spectra. Journal of Biomolecular NMR, 6:255-270, 1995. ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _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 . _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 . . . . . 4951 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Nef _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Nef _Assembly.Entry_ID 4951 _Assembly.ID 1 _Assembly.Name 'HIV-1 Nef' _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 4951 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 'myristoylated Nef anchor domain (Myr-2-57)' 1 $myristoylated_Nef_anchor_domain . . . native . . . . . 4951 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1QA5 . . . . . 'the more representative structure is the 1 model with the molecule name Nef' 4951 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HIV-1 Nef' system 4951 1 Nef abbreviation 4951 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'HIV accessory protein' 4951 1 'membrane anchoring domain' 4951 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_myristoylated_Nef_anchor_domain _Entity.Sf_category entity _Entity.Sf_framecode myristoylated_Nef_anchor_domain _Entity.Entry_ID 4951 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HIV-1 Negative Factor' _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 ; XGGKWSKSSVVGWPAVRERM RRAEPAADGVGAASRDLEKH GAITSSNTAANNAACAWX ; _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 58 _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 6022 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The molecule is myristoylated at Gly-2, which represents the natural co-translational modification of the HIV Nef protein ; _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-01-16 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 . . BMRB 4950 . 'HIV-1 Negative Factor' . . . . . 101.79 56 100 100 2e-24 . . . . 4951 1 . . PDB 1QA4 . 'A Chain A, Hiv-1 Nef Anchor Domain, Nmr, 2Structures' . . . . . 101.79 56 100 100 2e-24 . . . . 4951 1 . . PDB 1QA5 . 'A Chain A, Myristoylated Hiv-1 Nef AnchorDomain, Nmr, 2 Structures' . . . . . 98.28 58 100 100 2e-24 . . . . 4951 1 . . DBJ BAC02670.1 . 'envelope glycoprotein [Humanimmunodeficiency virus 1]' . . . . . 40.14 142 98 100 2e-24 . . . . 4951 1 . . DBJ BAC02671.1 . 'envelope glycoprotein [Humanimmunodeficiency virus 1]' . . . . . 40.14 142 98 100 2e-24 . . . . 4951 1 . . EMBL CAA26947.1 . 'unnamed protein product [Aids-associatedretrovirus]' . . . . . 27.67 206 100 100 2e-24 . . . . 4951 1 . . GenBank AAA44206.1 . 'nef protein [Human immunodeficiencyvirus 1]' . . . . . 46.34 123 98 98 8e-24 . . . . 4951 1 . . GenBank AAA45001.1 . 'nef protein' . . . . . 27.67 206 100 100 2e-24 . . . . 4951 1 . . GenBank AAB59874.1 . 'nef protein [Human immunodeficiencyvirus type 1]' . . . . . 27.67 206 98 100 2e-24 . . . . 4951 1 . . GenBank AAD02461.1 . 'nef protein [Human immunodeficiencyvirus type 1]' . . . . . 27.67 206 98 98 5e-24 . . . . 4951 1 . . PIR S03245 . 'nef protein (clone HXB3) - humanimmunodeficiency virus type 1' . . . . . 27.67 206 100 100 2e-24 . . . . 4951 1 . . PRF 1103299A . "E' gene" . . . . . 27.67 206 98 100 2e-24 . . . . 4951 1 . . SWISS-PROT P04324 . "NEF_HV112 Protein Nef (Negative factor)(F-protein) (3'ORF) [Contains: C-terminal core protein]" . . . . . 27.67 206 100 100 2e-24 . . . . 4951 1 . . SWISS-PROT P05854 . "NEF_HV1H3 Protein Nef (Negative factor)(F-protein) (3'ORF) [Contains: C-terminal core protein]" . . . . . 27.67 206 100 100 2e-24 . . . . 4951 1 . . SWISS-PROT P03404 . "NEF_HV1B1 Protein Nef (Negative factor)(F-protein) (3'ORF) [Contains: C-terminal core protein]" . . . . . 27.67 206 98 100 2e-24 . . . . 4951 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HIV-1 Negative Factor' common 4951 1 Nef abbreviation 4951 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 MYR . 4951 1 2 2 GLY . 4951 1 3 3 GLY . 4951 1 4 4 LYS . 4951 1 5 5 TRP . 4951 1 6 6 SER . 4951 1 7 7 LYS . 4951 1 8 8 SER . 4951 1 9 9 SER . 4951 1 10 10 VAL . 4951 1 11 11 VAL . 4951 1 12 12 GLY . 4951 1 13 13 TRP . 4951 1 14 14 PRO . 4951 1 15 15 ALA . 4951 1 16 16 VAL . 4951 1 17 17 ARG . 4951 1 18 18 GLU . 4951 1 19 19 ARG . 4951 1 20 20 MET . 4951 1 21 21 ARG . 4951 1 22 22 ARG . 4951 1 23 23 ALA . 4951 1 24 24 GLU . 4951 1 25 25 PRO . 4951 1 26 26 ALA . 4951 1 27 27 ALA . 4951 1 28 28 ASP . 4951 1 29 29 GLY . 4951 1 30 30 VAL . 4951 1 31 31 GLY . 4951 1 32 32 ALA . 4951 1 33 33 ALA . 4951 1 34 34 SER . 4951 1 35 35 ARG . 4951 1 36 36 ASP . 4951 1 37 37 LEU . 4951 1 38 38 GLU . 4951 1 39 39 LYS . 4951 1 40 40 HIS . 4951 1 41 41 GLY . 4951 1 42 42 ALA . 4951 1 43 43 ILE . 4951 1 44 44 THR . 4951 1 45 45 SER . 4951 1 46 46 SER . 4951 1 47 47 ASN . 4951 1 48 48 THR . 4951 1 49 49 ALA . 4951 1 50 50 ALA . 4951 1 51 51 ASN . 4951 1 52 52 ASN . 4951 1 53 53 ALA . 4951 1 54 54 ALA . 4951 1 55 55 CYS . 4951 1 56 56 ALA . 4951 1 57 57 TRP . 4951 1 58 58 NH2 . 4951 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 . MYR 1 1 4951 1 . GLY 2 2 4951 1 . GLY 3 3 4951 1 . LYS 4 4 4951 1 . TRP 5 5 4951 1 . SER 6 6 4951 1 . LYS 7 7 4951 1 . SER 8 8 4951 1 . SER 9 9 4951 1 . VAL 10 10 4951 1 . VAL 11 11 4951 1 . GLY 12 12 4951 1 . TRP 13 13 4951 1 . PRO 14 14 4951 1 . ALA 15 15 4951 1 . VAL 16 16 4951 1 . ARG 17 17 4951 1 . GLU 18 18 4951 1 . ARG 19 19 4951 1 . MET 20 20 4951 1 . ARG 21 21 4951 1 . ARG 22 22 4951 1 . ALA 23 23 4951 1 . GLU 24 24 4951 1 . PRO 25 25 4951 1 . ALA 26 26 4951 1 . ALA 27 27 4951 1 . ASP 28 28 4951 1 . GLY 29 29 4951 1 . VAL 30 30 4951 1 . GLY 31 31 4951 1 . ALA 32 32 4951 1 . ALA 33 33 4951 1 . SER 34 34 4951 1 . ARG 35 35 4951 1 . ASP 36 36 4951 1 . LEU 37 37 4951 1 . GLU 38 38 4951 1 . LYS 39 39 4951 1 . HIS 40 40 4951 1 . GLY 41 41 4951 1 . ALA 42 42 4951 1 . ILE 43 43 4951 1 . THR 44 44 4951 1 . SER 45 45 4951 1 . SER 46 46 4951 1 . ASN 47 47 4951 1 . THR 48 48 4951 1 . ALA 49 49 4951 1 . ALA 50 50 4951 1 . ASN 51 51 4951 1 . ASN 52 52 4951 1 . ALA 53 53 4951 1 . ALA 54 54 4951 1 . CYS 55 55 4951 1 . ALA 56 56 4951 1 . TRP 57 57 4951 1 . NH2 58 58 4951 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 4951 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $myristoylated_Nef_anchor_domain . 11676 virus . 'HIV-1 BEN allele (Nef_Hv112)' 'Human immunodeficiency virus type 1' . . viruses . HIV-1 'BEN allele (Nef_Hv112)' . . . . . . . . . . . . . 4951 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 4951 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $myristoylated_Nef_anchor_domain . 'chemical synthesis' . . . . . . . . . . . . . . . . 4951 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MYR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MYR _Chem_comp.Entry_ID 4951 _Chem_comp.ID MYR _Chem_comp.Provenance . _Chem_comp.Name 'MYRISTIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MYR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-07 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MYR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H28 O2' _Chem_comp.Formula_weight 228.371 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ICM _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 09:28:18 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4951 MYR CCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4951 MYR CCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.341 4951 MYR CCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 4951 MYR InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) InChI InChI 1.03 4951 MYR O=C(O)CCCCCCCCCCCCC SMILES ACDLabs 10.04 4951 MYR TUNFSRHWOTWDNC-UHFFFAOYSA-N InChIKey InChI 1.03 4951 MYR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'tetradecanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4951 MYR 'tetradecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4951 MYR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 6.748 . -0.653 . 3.744 . 0.121 0.000 -6.963 1 . 4951 MYR O1 . O1 . . O . . N 0 . . . . no no . . . . 6.160 . -1.704 . 3.756 . 1.327 0.000 -6.888 2 . 4951 MYR O2 . O2 . . O . . N 0 . . . . no yes . . . . 6.245 . 0.389 . 4.316 . -0.476 0.000 -8.164 3 . 4951 MYR C2 . C2 . . C . . N 0 . . . . no no . . . . 8.095 . -0.440 . 3.061 . -0.711 0.000 -5.706 4 . 4951 MYR C3 . C3 . . C . . N 0 . . . . no no . . . . 9.236 . -1.264 . 3.627 . 0.209 0.000 -4.484 5 . 4951 MYR C4 . C4 . . C . . N 0 . . . . no no . . . . 9.578 . -0.958 . 5.081 . -0.636 0.000 -3.209 6 . 4951 MYR C5 . C5 . . C . . N 0 . . . . no no . . . . 10.773 . -1.735 . 5.635 . 0.284 0.000 -1.987 7 . 4951 MYR C6 . C6 . . C . . N 0 . . . . no no . . . . 11.280 . -1.093 . 6.928 . -0.560 0.000 -0.712 8 . 4951 MYR C7 . C7 . . C . . N 0 . . . . no no . . . . 12.782 . -1.170 . 7.157 . 0.359 0.000 0.509 9 . 4951 MYR C8 . C8 . . C . . N 0 . . . . no no . . . . 13.305 . 0.171 . 7.667 . -0.485 0.000 1.785 10 . 4951 MYR C9 . C9 . . C . . N 0 . . . . no no . . . . 14.245 . 0.011 . 8.840 . 0.434 0.000 3.007 11 . 4951 MYR C10 . C10 . . C . . N 0 . . . . no no . . . . 14.363 . 1.259 . 9.699 . -0.410 0.000 4.282 12 . 4951 MYR C11 . C11 . . C . . N 0 . . . . no no . . . . 15.566 . 2.088 . 9.297 . 0.510 0.000 5.504 13 . 4951 MYR C12 . C12 . . C . . N 0 . . . . no no . . . . 15.613 . 3.507 . 9.835 . -0.335 0.000 6.779 14 . 4951 MYR C13 . C13 . . C . . N 0 . . . . no no . . . . 16.815 . 4.232 . 9.253 . 0.585 0.000 8.001 15 . 4951 MYR C14 . C14 . . C . . N 0 . . . . no no . . . . 17.118 . 5.584 . 9.876 . -0.259 0.000 9.277 16 . 4951 MYR HO2 . HO2 . . H . . N 0 . . . . no no . . . . 6.708 . 1.218 . 4.306 . 0.057 0.000 -8.970 17 . 4951 MYR H21 . H21 . . H . . N 0 . . . . no no . . . . 8.002 . -0.612 . 1.963 . -1.340 -0.890 -5.688 18 . 4951 MYR H22 . H22 . . H . . N 0 . . . . no no . . . . 8.362 . 0.642 . 3.065 . -1.340 0.890 -5.688 19 . 4951 MYR H31 . H31 . . H . . N 0 . . . . no no . . . . 9.029 . -2.352 . 3.497 . 0.838 0.890 -4.503 20 . 4951 MYR H32 . H32 . . H . . N 0 . . . . no no . . . . 10.142 . -1.163 . 2.985 . 0.838 -0.890 -4.503 21 . 4951 MYR H41 . H41 . . H . . N 0 . . . . no no . . . . 9.731 . 0.137 . 5.219 . -1.265 -0.890 -3.190 22 . 4951 MYR H42 . H42 . . H . . N 0 . . . . no no . . . . 8.683 . -1.111 . 5.728 . -1.265 0.890 -3.190 23 . 4951 MYR H51 . H51 . . H . . N 0 . . . . no no . . . . 10.535 . -2.815 . 5.774 . 0.913 0.890 -2.006 24 . 4951 MYR H52 . H52 . . H . . N 0 . . . . no no . . . . 11.585 . -1.839 . 4.878 . 0.913 -0.890 -2.006 25 . 4951 MYR H61 . H61 . . H . . N 0 . . . . no no . . . . 10.940 . -0.032 . 6.985 . -1.189 -0.890 -0.693 26 . 4951 MYR H62 . H62 . . H . . N 0 . . . . no no . . . . 10.739 . -1.522 . 7.803 . -1.189 0.890 -0.693 27 . 4951 MYR H71 . H71 . . H . . N 0 . . . . no no . . . . 13.057 . -2.010 . 7.835 . 0.988 0.890 0.490 28 . 4951 MYR H72 . H72 . . H . . N 0 . . . . no no . . . . 13.326 . -1.510 . 6.245 . 0.988 -0.890 0.490 29 . 4951 MYR H81 . H81 . . H . . N 0 . . . . no no . . . . 13.781 . 0.756 . 6.846 . -1.114 -0.890 1.804 30 . 4951 MYR H82 . H82 . . H . . N 0 . . . . no no . . . . 12.466 . 0.862 . 7.914 . -1.114 0.890 1.804 31 . 4951 MYR H91 . H91 . . H . . N 0 . . . . no no . . . . 13.954 . -0.868 . 9.460 . 1.063 0.890 2.988 32 . 4951 MYR H92 . H92 . . H . . N 0 . . . . no no . . . . 15.250 . -0.327 . 8.496 . 1.063 -0.890 2.988 33 . 4951 MYR H101 . H101 . . H . . N 0 . . . . no no . . . . 13.424 . 1.861 . 9.678 . -1.039 -0.890 4.301 34 . 4951 MYR H102 . H102 . . H . . N 0 . . . . no no . . . . 14.381 . 1.008 . 10.785 . -1.039 0.890 4.301 35 . 4951 MYR H111 . H111 . . H . . N 0 . . . . no no . . . . 16.503 . 1.549 . 9.571 . 1.139 0.890 5.485 36 . 4951 MYR H112 . H112 . . H . . N 0 . . . . no no . . . . 15.659 . 2.102 . 8.186 . 1.139 -0.890 5.485 37 . 4951 MYR H121 . H121 . . H . . N 0 . . . . no no . . . . 14.660 . 4.057 . 9.653 . -0.964 -0.890 6.798 38 . 4951 MYR H122 . H122 . . H . . N 0 . . . . no no . . . . 15.603 . 3.535 . 10.949 . -0.964 0.890 6.798 39 . 4951 MYR H131 . H131 . . H . . N 0 . . . . no no . . . . 17.716 . 3.577 . 9.298 . 1.214 0.890 7.982 40 . 4951 MYR H132 . H132 . . H . . N 0 . . . . no no . . . . 16.703 . 4.334 . 8.148 . 1.214 -0.890 7.982 41 . 4951 MYR H141 . H141 . . H . . N 0 . . . . no no . . . . 18.000 . 6.116 . 9.449 . 0.395 0.000 10.147 42 . 4951 MYR H142 . H142 . . H . . N 0 . . . . no no . . . . 16.216 . 6.238 . 9.830 . -0.889 0.890 9.296 43 . 4951 MYR H143 . H143 . . H . . N 0 . . . . no no . . . . 17.229 . 5.481 . 10.980 . -0.889 -0.890 9.296 44 . 4951 MYR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 4951 MYR 2 . SING C1 O2 no N 2 . 4951 MYR 3 . SING C1 C2 no N 3 . 4951 MYR 4 . SING O2 HO2 no N 4 . 4951 MYR 5 . SING C2 C3 no N 5 . 4951 MYR 6 . SING C2 H21 no N 6 . 4951 MYR 7 . SING C2 H22 no N 7 . 4951 MYR 8 . SING C3 C4 no N 8 . 4951 MYR 9 . SING C3 H31 no N 9 . 4951 MYR 10 . SING C3 H32 no N 10 . 4951 MYR 11 . SING C4 C5 no N 11 . 4951 MYR 12 . SING C4 H41 no N 12 . 4951 MYR 13 . SING C4 H42 no N 13 . 4951 MYR 14 . SING C5 C6 no N 14 . 4951 MYR 15 . SING C5 H51 no N 15 . 4951 MYR 16 . SING C5 H52 no N 16 . 4951 MYR 17 . SING C6 C7 no N 17 . 4951 MYR 18 . SING C6 H61 no N 18 . 4951 MYR 19 . SING C6 H62 no N 19 . 4951 MYR 20 . SING C7 C8 no N 20 . 4951 MYR 21 . SING C7 H71 no N 21 . 4951 MYR 22 . SING C7 H72 no N 22 . 4951 MYR 23 . SING C8 C9 no N 23 . 4951 MYR 24 . SING C8 H81 no N 24 . 4951 MYR 25 . SING C8 H82 no N 25 . 4951 MYR 26 . SING C9 C10 no N 26 . 4951 MYR 27 . SING C9 H91 no N 27 . 4951 MYR 28 . SING C9 H92 no N 28 . 4951 MYR 29 . SING C10 C11 no N 29 . 4951 MYR 30 . SING C10 H101 no N 30 . 4951 MYR 31 . SING C10 H102 no N 31 . 4951 MYR 32 . SING C11 C12 no N 32 . 4951 MYR 33 . SING C11 H111 no N 33 . 4951 MYR 34 . SING C11 H112 no N 34 . 4951 MYR 35 . SING C12 C13 no N 35 . 4951 MYR 36 . SING C12 H121 no N 36 . 4951 MYR 37 . SING C12 H122 no N 37 . 4951 MYR 38 . SING C13 C14 no N 38 . 4951 MYR 39 . SING C13 H131 no N 39 . 4951 MYR 40 . SING C13 H132 no N 40 . 4951 MYR 41 . SING C14 H141 no N 41 . 4951 MYR 42 . SING C14 H142 no N 42 . 4951 MYR 43 . SING C14 H143 no N 43 . 4951 MYR stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4951 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 11:58:19 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 4951 NH2 N SMILES ACDLabs 10.04 4951 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4951 NH2 [NH2] SMILES CACTVS 3.341 4951 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4951 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4951 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4951 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4951 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4951 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4951 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4951 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4951 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 4951 NH2 2 . SING N HN2 no N 2 . 4951 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4951 _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 'HIV-1 Negative Factor' . . . 1 $myristoylated_Nef_anchor_domain . . 0.37 0.2 0.37 mM . . . . 4951 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4951 _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 4.6 0.2 n/a 4951 1 temperature 285 1 K 4951 1 stop_ save_ ############################ # Computer software used # ############################ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 4951 _Software.ID 1 _Software.Name AURELIA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated peak assignments' 4951 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4951 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4951 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'DMX Avance' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4951 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 4951 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'DMX Avance' . 800 . . . 4951 1 2 NMR_spectrometer_2 Bruker AMX . 500 . . . 4951 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 4951 _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 '1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4951 1 2 ROESY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4951 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4951 1 4 COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4951 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4951 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NMR_applied_experiment _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $AURELIA _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_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4951 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $AURELIA _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 4951 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name ROESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $AURELIA _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 4951 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $AURELIA _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 4951 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $AURELIA _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 4951 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4951 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4951 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 $sample_1 . 4951 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MYR H21 H 1 2.27 0.005 . 2 . . . . . . . . 4951 1 2 . 1 1 1 1 MYR H22 H 1 2.27 0.005 . 2 . . . . . . . . 4951 1 3 . 1 1 1 1 MYR H31 H 1 1.53 0.005 . 2 . . . . . . . . 4951 1 4 . 1 1 1 1 MYR H32 H 1 1.53 0.005 . 2 . . . . . . . . 4951 1 5 . 1 1 1 1 MYR H41 H 1 1.21 0.005 . 2 . . . . . . . . 4951 1 6 . 1 1 1 1 MYR H42 H 1 1.21 0.005 . 2 . . . . . . . . 4951 1 7 . 1 1 1 1 MYR H51 H 1 1.16 0.005 . 2 . . . . . . . . 4951 1 8 . 1 1 1 1 MYR H52 H 1 1.16 0.005 . 2 . . . . . . . . 4951 1 9 . 1 1 1 1 MYR H61 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 10 . 1 1 1 1 MYR H62 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 11 . 1 1 1 1 MYR H71 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 12 . 1 1 1 1 MYR H72 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 13 . 1 1 1 1 MYR H81 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 14 . 1 1 1 1 MYR H82 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 15 . 1 1 1 1 MYR H91 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 16 . 1 1 1 1 MYR H92 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 17 . 1 1 1 1 MYR H101 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 18 . 1 1 1 1 MYR H102 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 19 . 1 1 1 1 MYR H111 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 20 . 1 1 1 1 MYR H112 H 1 1.13 0.01 . 4 . . . . . . . . 4951 1 21 . 1 1 1 1 MYR H121 H 1 1.14 0.01 . 1 . . . . . . . . 4951 1 22 . 1 1 1 1 MYR H122 H 1 1.14 0.01 . 1 . . . . . . . . 4951 1 23 . 1 1 1 1 MYR H131 H 1 1.19 0.005 . 1 . . . . . . . . 4951 1 24 . 1 1 1 1 MYR H132 H 1 1.19 0.005 . 1 . . . . . . . . 4951 1 25 . 1 1 1 1 MYR H141 H 1 0.83 0.005 . 1 . . . . . . . . 4951 1 26 . 1 1 1 1 MYR H142 H 1 0.83 0.005 . 1 . . . . . . . . 4951 1 27 . 1 1 1 1 MYR H143 H 1 0.83 0.005 . 1 . . . . . . . . 4951 1 28 . 1 1 2 2 GLY H H 1 8.31 0.005 . 1 . . . . . . . . 4951 1 29 . 1 1 2 2 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 4951 1 30 . 1 1 2 2 GLY HA3 H 1 3.91 0.01 . 1 . . . . . . . . 4951 1 31 . 1 1 3 3 GLY H H 1 8.35 0.005 . 1 . . . . . . . . 4951 1 32 . 1 1 3 3 GLY HA2 H 1 3.86 0.01 . 1 . . . . . . . . 4951 1 33 . 1 1 3 3 GLY HA3 H 1 3.86 0.01 . 1 . . . . . . . . 4951 1 34 . 1 1 4 4 LYS H H 1 8.25 0.005 . 1 . . . . . . . . 4951 1 35 . 1 1 4 4 LYS HA H 1 4.16 0.005 . 1 . . . . . . . . 4951 1 36 . 1 1 4 4 LYS HB2 H 1 1.55 0.01 . 1 . . . . . . . . 4951 1 37 . 1 1 4 4 LYS HB3 H 1 1.55 0.01 . 1 . . . . . . . . 4951 1 38 . 1 1 4 4 LYS HG2 H 1 1.09 0.01 . 1 . . . . . . . . 4951 1 39 . 1 1 4 4 LYS HG3 H 1 1.09 0.01 . 1 . . . . . . . . 4951 1 40 . 1 1 4 4 LYS HD2 H 1 1.49 0.01 . 1 . . . . . . . . 4951 1 41 . 1 1 4 4 LYS HD3 H 1 1.49 0.01 . 1 . . . . . . . . 4951 1 42 . 1 1 4 4 LYS HE2 H 1 2.80 0.01 . 1 . . . . . . . . 4951 1 43 . 1 1 4 4 LYS HE3 H 1 2.80 0.01 . 1 . . . . . . . . 4951 1 44 . 1 1 4 4 LYS HZ1 H 1 7.50 0.005 . 1 . . . . . . . . 4951 1 45 . 1 1 4 4 LYS HZ2 H 1 7.50 0.005 . 1 . . . . . . . . 4951 1 46 . 1 1 4 4 LYS HZ3 H 1 7.50 0.005 . 1 . . . . . . . . 4951 1 47 . 1 1 5 5 TRP H H 1 8.10 0.005 . 1 . . . . . . . . 4951 1 48 . 1 1 5 5 TRP HA H 1 4.63 0.005 . 1 . . . . . . . . 4951 1 49 . 1 1 5 5 TRP HB2 H 1 3.29 0.005 . 1 . . . . . . . . 4951 1 50 . 1 1 5 5 TRP HB3 H 1 3.16 0.005 . 1 . . . . . . . . 4951 1 51 . 1 1 5 5 TRP HD1 H 1 7.20 0.005 . 1 . . . . . . . . 4951 1 52 . 1 1 5 5 TRP HE1 H 1 10.13 0.005 . 1 . . . . . . . . 4951 1 53 . 1 1 5 5 TRP HE3 H 1 7.56 0.005 . 1 . . . . . . . . 4951 1 54 . 1 1 5 5 TRP HZ2 H 1 7.42 0.005 . 1 . . . . . . . . 4951 1 55 . 1 1 5 5 TRP HZ3 H 1 7.07 0.005 . 1 . . . . . . . . 4951 1 56 . 1 1 5 5 TRP HH2 H 1 7.15 0.005 . 1 . . . . . . . . 4951 1 57 . 1 1 6 6 SER H H 1 7.96 0.005 . 1 . . . . . . . . 4951 1 58 . 1 1 6 6 SER HA H 1 4.31 0.005 . 1 . . . . . . . . 4951 1 59 . 1 1 6 6 SER HB2 H 1 3.78 0.005 . 1 . . . . . . . . 4951 1 60 . 1 1 6 6 SER HB3 H 1 3.71 0.005 . 1 . . . . . . . . 4951 1 61 . 1 1 7 7 LYS H H 1 8.30 0.005 . 1 . . . . . . . . 4951 1 62 . 1 1 7 7 LYS HA H 1 4.19 0.005 . 1 . . . . . . . . 4951 1 63 . 1 1 7 7 LYS HB2 H 1 1.80 0.005 . 1 . . . . . . . . 4951 1 64 . 1 1 7 7 LYS HB3 H 1 1.70 0.005 . 1 . . . . . . . . 4951 1 65 . 1 1 7 7 LYS HG2 H 1 1.38 0.01 . 1 . . . . . . . . 4951 1 66 . 1 1 7 7 LYS HG3 H 1 1.38 0.01 . 1 . . . . . . . . 4951 1 67 . 1 1 7 7 LYS HD2 H 1 1.63 0.01 . 1 . . . . . . . . 4951 1 68 . 1 1 7 7 LYS HD3 H 1 1.63 0.01 . 1 . . . . . . . . 4951 1 69 . 1 1 7 7 LYS HE2 H 1 2.93 0.01 . 1 . . . . . . . . 4951 1 70 . 1 1 7 7 LYS HE3 H 1 2.93 0.01 . 1 . . . . . . . . 4951 1 71 . 1 1 7 7 LYS HZ1 H 1 7.54 0.005 . 1 . . . . . . . . 4951 1 72 . 1 1 7 7 LYS HZ2 H 1 7.54 0.005 . 1 . . . . . . . . 4951 1 73 . 1 1 7 7 LYS HZ3 H 1 7.54 0.005 . 1 . . . . . . . . 4951 1 74 . 1 1 8 8 SER H H 1 8.22 0.005 . 1 . . . . . . . . 4951 1 75 . 1 1 8 8 SER HA H 1 4.39 0.005 . 1 . . . . . . . . 4951 1 76 . 1 1 8 8 SER HB2 H 1 3.83 0.005 . 1 . . . . . . . . 4951 1 77 . 1 1 8 8 SER HB3 H 1 3.77 0.005 . 1 . . . . . . . . 4951 1 78 . 1 1 9 9 SER H H 1 8.26 0.005 . 1 . . . . . . . . 4951 1 79 . 1 1 9 9 SER HA H 1 4.41 0.005 . 1 . . . . . . . . 4951 1 80 . 1 1 9 9 SER HB2 H 1 3.82 0.005 . 1 . . . . . . . . 4951 1 81 . 1 1 9 9 SER HB3 H 1 3.78 0.005 . 1 . . . . . . . . 4951 1 82 . 1 1 10 10 VAL H H 1 8.08 0.005 . 1 . . . . . . . . 4951 1 83 . 1 1 10 10 VAL HA H 1 4.03 0.005 . 1 . . . . . . . . 4951 1 84 . 1 1 10 10 VAL HB H 1 2.00 0.005 . 1 . . . . . . . . 4951 1 85 . 1 1 10 10 VAL HG11 H 1 0.84 0.005 . 1 . . . . . . . . 4951 1 86 . 1 1 10 10 VAL HG12 H 1 0.84 0.005 . 1 . . . . . . . . 4951 1 87 . 1 1 10 10 VAL HG13 H 1 0.84 0.005 . 1 . . . . . . . . 4951 1 88 . 1 1 10 10 VAL HG21 H 1 0.81 0.005 . 1 . . . . . . . . 4951 1 89 . 1 1 10 10 VAL HG22 H 1 0.81 0.005 . 1 . . . . . . . . 4951 1 90 . 1 1 10 10 VAL HG23 H 1 0.81 0.005 . 1 . . . . . . . . 4951 1 91 . 1 1 11 11 VAL H H 1 8.14 0.005 . 1 . . . . . . . . 4951 1 92 . 1 1 11 11 VAL HA H 1 3.99 0.005 . 1 . . . . . . . . 4951 1 93 . 1 1 11 11 VAL HB H 1 1.96 0.005 . 1 . . . . . . . . 4951 1 94 . 1 1 11 11 VAL HG11 H 1 0.87 0.005 . 1 . . . . . . . . 4951 1 95 . 1 1 11 11 VAL HG12 H 1 0.87 0.005 . 1 . . . . . . . . 4951 1 96 . 1 1 11 11 VAL HG13 H 1 0.87 0.005 . 1 . . . . . . . . 4951 1 97 . 1 1 11 11 VAL HG21 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 98 . 1 1 11 11 VAL HG22 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 99 . 1 1 11 11 VAL HG23 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 100 . 1 1 12 12 GLY H H 1 8.32 0.005 . 1 . . . . . . . . 4951 1 101 . 1 1 12 12 GLY HA2 H 1 3.83 0.005 . 1 . . . . . . . . 4951 1 102 . 1 1 12 12 GLY HA3 H 1 3.83 0.005 . 1 . . . . . . . . 4951 1 103 . 1 1 13 13 TRP H H 1 8.15 0.005 . 1 . . . . . . . . 4951 1 104 . 1 1 13 13 TRP HA H 1 4.85 0.005 . 1 . . . . . . . . 4951 1 105 . 1 1 13 13 TRP HB2 H 1 3.28 0.005 . 1 . . . . . . . . 4951 1 106 . 1 1 13 13 TRP HB3 H 1 3.12 0.005 . 1 . . . . . . . . 4951 1 107 . 1 1 13 13 TRP HD1 H 1 7.20 0.005 . 1 . . . . . . . . 4951 1 108 . 1 1 13 13 TRP HE1 H 1 10.12 0.005 . 1 . . . . . . . . 4951 1 109 . 1 1 13 13 TRP HE3 H 1 7.59 0.005 . 1 . . . . . . . . 4951 1 110 . 1 1 13 13 TRP HZ2 H 1 7.43 0.005 . 1 . . . . . . . . 4951 1 111 . 1 1 13 13 TRP HZ3 H 1 7.09 0.005 . 1 . . . . . . . . 4951 1 112 . 1 1 13 13 TRP HH2 H 1 7.17 0.005 . 1 . . . . . . . . 4951 1 113 . 1 1 14 14 PRO HA H 1 4.29 0.005 . 1 . . . . . . . . 4951 1 114 . 1 1 14 14 PRO HB2 H 1 2.23 0.005 . 1 . . . . . . . . 4951 1 115 . 1 1 14 14 PRO HB3 H 1 1.96 0.005 . 1 . . . . . . . . 4951 1 116 . 1 1 14 14 PRO HG2 H 1 1.86 0.005 . 1 . . . . . . . . 4951 1 117 . 1 1 14 14 PRO HG3 H 1 1.84 0.005 . 1 . . . . . . . . 4951 1 118 . 1 1 14 14 PRO HD2 H 1 3.74 0.005 . 1 . . . . . . . . 4951 1 119 . 1 1 14 14 PRO HD3 H 1 3.48 0.005 . 1 . . . . . . . . 4951 1 120 . 1 1 15 15 ALA H H 1 8.33 0.005 . 1 . . . . . . . . 4951 1 121 . 1 1 15 15 ALA HA H 1 4.25 0.005 . 1 . . . . . . . . 4951 1 122 . 1 1 15 15 ALA HB1 H 1 1.37 0.005 . 1 . . . . . . . . 4951 1 123 . 1 1 15 15 ALA HB2 H 1 1.37 0.005 . 1 . . . . . . . . 4951 1 124 . 1 1 15 15 ALA HB3 H 1 1.37 0.005 . 1 . . . . . . . . 4951 1 125 . 1 1 16 16 VAL H H 1 8.05 0.005 . 1 . . . . . . . . 4951 1 126 . 1 1 16 16 VAL HA H 1 3.90 0.005 . 1 . . . . . . . . 4951 1 127 . 1 1 16 16 VAL HB H 1 2.06 0.005 . 1 . . . . . . . . 4951 1 128 . 1 1 16 16 VAL HG11 H 1 0.93 0.005 . 1 . . . . . . . . 4951 1 129 . 1 1 16 16 VAL HG12 H 1 0.93 0.005 . 1 . . . . . . . . 4951 1 130 . 1 1 16 16 VAL HG13 H 1 0.93 0.005 . 1 . . . . . . . . 4951 1 131 . 1 1 16 16 VAL HG21 H 1 0.91 0.005 . 1 . . . . . . . . 4951 1 132 . 1 1 16 16 VAL HG22 H 1 0.91 0.005 . 1 . . . . . . . . 4951 1 133 . 1 1 16 16 VAL HG23 H 1 0.91 0.005 . 1 . . . . . . . . 4951 1 134 . 1 1 17 17 ARG H H 1 8.36 0.005 . 1 . . . . . . . . 4951 1 135 . 1 1 17 17 ARG HA H 1 4.22 0.005 . 1 . . . . . . . . 4951 1 136 . 1 1 17 17 ARG HB2 H 1 1.81 0.005 . 1 . . . . . . . . 4951 1 137 . 1 1 17 17 ARG HB3 H 1 1.73 0.005 . 1 . . . . . . . . 4951 1 138 . 1 1 17 17 ARG HG2 H 1 1.62 0.005 . 1 . . . . . . . . 4951 1 139 . 1 1 17 17 ARG HG3 H 1 1.58 0.005 . 1 . . . . . . . . 4951 1 140 . 1 1 17 17 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4951 1 141 . 1 1 17 17 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4951 1 142 . 1 1 17 17 ARG HE H 1 7.26 0.005 . 1 . . . . . . . . 4951 1 143 . 1 1 17 17 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 144 . 1 1 17 17 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 145 . 1 1 17 17 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4951 1 146 . 1 1 17 17 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4951 1 147 . 1 1 18 18 GLU H H 1 8.29 0.005 . 1 . . . . . . . . 4951 1 148 . 1 1 18 18 GLU HA H 1 4.21 0.005 . 1 . . . . . . . . 4951 1 149 . 1 1 18 18 GLU HB2 H 1 2.01 0.005 . 1 . . . . . . . . 4951 1 150 . 1 1 18 18 GLU HB3 H 1 1.96 0.005 . 1 . . . . . . . . 4951 1 151 . 1 1 18 18 GLU HG2 H 1 2.33 0.01 . 1 . . . . . . . . 4951 1 152 . 1 1 18 18 GLU HG3 H 1 2.33 0.01 . 1 . . . . . . . . 4951 1 153 . 1 1 19 19 ARG H H 1 8.36 0.005 . 1 . . . . . . . . 4951 1 154 . 1 1 19 19 ARG HA H 1 4.15 0.005 . 1 . . . . . . . . 4951 1 155 . 1 1 19 19 ARG HB2 H 1 1.74 0.005 . 1 . . . . . . . . 4951 1 156 . 1 1 19 19 ARG HB3 H 1 1.60 0.005 . 1 . . . . . . . . 4951 1 157 . 1 1 19 19 ARG HG2 H 1 1.57 0.005 . 1 . . . . . . . . 4951 1 158 . 1 1 19 19 ARG HG3 H 1 1.51 0.005 . 1 . . . . . . . . 4951 1 159 . 1 1 19 19 ARG HD2 H 1 3.08 0.01 . 1 . . . . . . . . 4951 1 160 . 1 1 19 19 ARG HD3 H 1 3.08 0.01 . 1 . . . . . . . . 4951 1 161 . 1 1 19 19 ARG HE H 1 7.20 0.005 . 1 . . . . . . . . 4951 1 162 . 1 1 19 19 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 163 . 1 1 19 19 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 164 . 1 1 19 19 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4951 1 165 . 1 1 19 19 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4951 1 166 . 1 1 20 20 MET H H 1 8.29 0.005 . 1 . . . . . . . . 4951 1 167 . 1 1 20 20 MET HA H 1 4.35 0.005 . 1 . . . . . . . . 4951 1 168 . 1 1 20 20 MET HB2 H 1 2.03 0.005 . 1 . . . . . . . . 4951 1 169 . 1 1 20 20 MET HB3 H 1 1.98 0.005 . 1 . . . . . . . . 4951 1 170 . 1 1 20 20 MET HG2 H 1 2.59 0.005 . 1 . . . . . . . . 4951 1 171 . 1 1 20 20 MET HG3 H 1 2.49 0.005 . 1 . . . . . . . . 4951 1 172 . 1 1 20 20 MET HE1 H 1 2.05 0.005 . 1 . . . . . . . . 4951 1 173 . 1 1 20 20 MET HE2 H 1 2.05 0.005 . 1 . . . . . . . . 4951 1 174 . 1 1 20 20 MET HE3 H 1 2.05 0.005 . 1 . . . . . . . . 4951 1 175 . 1 1 21 21 ARG H H 1 8.30 0.005 . 1 . . . . . . . . 4951 1 176 . 1 1 21 21 ARG HA H 1 4.25 0.005 . 1 . . . . . . . . 4951 1 177 . 1 1 21 21 ARG HB2 H 1 1.81 0.005 . 1 . . . . . . . . 4951 1 178 . 1 1 21 21 ARG HB3 H 1 1.73 0.005 . 1 . . . . . . . . 4951 1 179 . 1 1 21 21 ARG HG2 H 1 1.59 0.005 . 1 . . . . . . . . 4951 1 180 . 1 1 21 21 ARG HG3 H 1 1.56 0.005 . 1 . . . . . . . . 4951 1 181 . 1 1 21 21 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4951 1 182 . 1 1 21 21 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4951 1 183 . 1 1 21 21 ARG HE H 1 7.28 0.005 . 1 . . . . . . . . 4951 1 184 . 1 1 21 21 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 185 . 1 1 21 21 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 186 . 1 1 21 21 ARG HH21 H 1 6.58 0.05 . 5 . . . . . . . . 4951 1 187 . 1 1 21 21 ARG HH22 H 1 6.58 0.05 . 5 . . . . . . . . 4951 1 188 . 1 1 22 22 ARG H H 1 8.44 0.005 . 1 . . . . . . . . 4951 1 189 . 1 1 22 22 ARG HA H 1 4.21 0.005 . 1 . . . . . . . . 4951 1 190 . 1 1 22 22 ARG HB2 H 1 1.85 0.005 . 1 . . . . . . . . 4951 1 191 . 1 1 22 22 ARG HB3 H 1 1.73 0.005 . 1 . . . . . . . . 4951 1 192 . 1 1 22 22 ARG HG2 H 1 1.62 0.01 . 1 . . . . . . . . 4951 1 193 . 1 1 22 22 ARG HG3 H 1 1.62 0.01 . 1 . . . . . . . . 4951 1 194 . 1 1 22 22 ARG HD2 H 1 3.15 0.005 . 1 . . . . . . . . 4951 1 195 . 1 1 22 22 ARG HD3 H 1 3.15 0.005 . 1 . . . . . . . . 4951 1 196 . 1 1 22 22 ARG HE H 1 7.22 0.005 . 1 . . . . . . . . 4951 1 197 . 1 1 22 22 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 198 . 1 1 22 22 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 199 . 1 1 22 22 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4951 1 200 . 1 1 22 22 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4951 1 201 . 1 1 23 23 ALA H H 1 8.37 0.005 . 1 . . . . . . . . 4951 1 202 . 1 1 23 23 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4951 1 203 . 1 1 23 23 ALA HB1 H 1 1.38 0.005 . 1 . . . . . . . . 4951 1 204 . 1 1 23 23 ALA HB2 H 1 1.38 0.005 . 1 . . . . . . . . 4951 1 205 . 1 1 23 23 ALA HB3 H 1 1.38 0.005 . 1 . . . . . . . . 4951 1 206 . 1 1 24 24 GLU H H 1 8.33 0.005 . 1 . . . . . . . . 4951 1 207 . 1 1 24 24 GLU HA H 1 4.59 0.005 . 1 . . . . . . . . 4951 1 208 . 1 1 24 24 GLU HB2 H 1 2.06 0.005 . 1 . . . . . . . . 4951 1 209 . 1 1 24 24 GLU HB3 H 1 1.84 0.005 . 1 . . . . . . . . 4951 1 210 . 1 1 24 24 GLU HG2 H 1 2.41 0.01 . 1 . . . . . . . . 4951 1 211 . 1 1 24 24 GLU HG3 H 1 2.41 0.01 . 1 . . . . . . . . 4951 1 212 . 1 1 25 25 PRO HA H 1 4.35 0.005 . 1 . . . . . . . . 4951 1 213 . 1 1 25 25 PRO HB2 H 1 2.26 0.005 . 1 . . . . . . . . 4951 1 214 . 1 1 25 25 PRO HB3 H 1 2.01 0.005 . 1 . . . . . . . . 4951 1 215 . 1 1 25 25 PRO HG2 H 1 1.96 0.005 . 1 . . . . . . . . 4951 1 216 . 1 1 25 25 PRO HG3 H 1 1.88 0.005 . 1 . . . . . . . . 4951 1 217 . 1 1 25 25 PRO HD2 H 1 3.75 0.005 . 1 . . . . . . . . 4951 1 218 . 1 1 25 25 PRO HD3 H 1 3.66 0.005 . 1 . . . . . . . . 4951 1 219 . 1 1 26 26 ALA H H 1 8.49 0.005 . 1 . . . . . . . . 4951 1 220 . 1 1 26 26 ALA HA H 1 4.23 0.005 . 1 . . . . . . . . 4951 1 221 . 1 1 26 26 ALA HB1 H 1 1.35 0.005 . 1 . . . . . . . . 4951 1 222 . 1 1 26 26 ALA HB2 H 1 1.35 0.005 . 1 . . . . . . . . 4951 1 223 . 1 1 26 26 ALA HB3 H 1 1.35 0.005 . 1 . . . . . . . . 4951 1 224 . 1 1 27 27 ALA H H 1 8.42 0.005 . 1 . . . . . . . . 4951 1 225 . 1 1 27 27 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4951 1 226 . 1 1 27 27 ALA HB1 H 1 1.35 0.005 . 1 . . . . . . . . 4951 1 227 . 1 1 27 27 ALA HB2 H 1 1.35 0.005 . 1 . . . . . . . . 4951 1 228 . 1 1 27 27 ALA HB3 H 1 1.35 0.005 . 1 . . . . . . . . 4951 1 229 . 1 1 28 28 ASP H H 1 8.35 0.005 . 1 . . . . . . . . 4951 1 230 . 1 1 28 28 ASP HA H 1 4.59 0.005 . 1 . . . . . . . . 4951 1 231 . 1 1 28 28 ASP HB2 H 1 2.74 0.01 . 1 . . . . . . . . 4951 1 232 . 1 1 28 28 ASP HB3 H 1 2.74 0.01 . 1 . . . . . . . . 4951 1 233 . 1 1 29 29 GLY H H 1 8.32 0.005 . 1 . . . . . . . . 4951 1 234 . 1 1 29 29 GLY HA2 H 1 3.95 0.005 . 1 . . . . . . . . 4951 1 235 . 1 1 29 29 GLY HA3 H 1 3.93 0.005 . 1 . . . . . . . . 4951 1 236 . 1 1 30 30 VAL H H 1 8.07 0.005 . 1 . . . . . . . . 4951 1 237 . 1 1 30 30 VAL HA H 1 4.06 0.005 . 1 . . . . . . . . 4951 1 238 . 1 1 30 30 VAL HB H 1 2.08 0.005 . 1 . . . . . . . . 4951 1 239 . 1 1 30 30 VAL HG11 H 1 0.91 0.01 . 1 . . . . . . . . 4951 1 240 . 1 1 30 30 VAL HG12 H 1 0.91 0.01 . 1 . . . . . . . . 4951 1 241 . 1 1 30 30 VAL HG13 H 1 0.91 0.01 . 1 . . . . . . . . 4951 1 242 . 1 1 30 30 VAL HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4951 1 243 . 1 1 30 30 VAL HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4951 1 244 . 1 1 30 30 VAL HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4951 1 245 . 1 1 31 31 GLY H H 1 8.63 0.005 . 1 . . . . . . . . 4951 1 246 . 1 1 31 31 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 4951 1 247 . 1 1 31 31 GLY HA3 H 1 3.91 0.01 . 1 . . . . . . . . 4951 1 248 . 1 1 32 32 ALA H H 1 8.22 0.005 . 1 . . . . . . . . 4951 1 249 . 1 1 32 32 ALA HA H 1 4.19 0.005 . 1 . . . . . . . . 4951 1 250 . 1 1 32 32 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4951 1 251 . 1 1 32 32 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4951 1 252 . 1 1 32 32 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4951 1 253 . 1 1 33 33 ALA H H 1 8.37 0.005 . 1 . . . . . . . . 4951 1 254 . 1 1 33 33 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4951 1 255 . 1 1 33 33 ALA HB1 H 1 1.38 0.005 . 1 . . . . . . . . 4951 1 256 . 1 1 33 33 ALA HB2 H 1 1.38 0.005 . 1 . . . . . . . . 4951 1 257 . 1 1 33 33 ALA HB3 H 1 1.38 0.005 . 1 . . . . . . . . 4951 1 258 . 1 1 34 34 SER H H 1 8.21 0.005 . 1 . . . . . . . . 4951 1 259 . 1 1 34 34 SER HA H 1 4.33 0.005 . 1 . . . . . . . . 4951 1 260 . 1 1 34 34 SER HB2 H 1 3.88 0.005 . 1 . . . . . . . . 4951 1 261 . 1 1 34 34 SER HB3 H 1 3.82 0.005 . 1 . . . . . . . . 4951 1 262 . 1 1 35 35 ARG H H 1 8.31 0.005 . 1 . . . . . . . . 4951 1 263 . 1 1 35 35 ARG HA H 1 4.27 0.005 . 1 . . . . . . . . 4951 1 264 . 1 1 35 35 ARG HB2 H 1 1.83 0.005 . 1 . . . . . . . . 4951 1 265 . 1 1 35 35 ARG HB3 H 1 1.74 0.005 . 1 . . . . . . . . 4951 1 266 . 1 1 35 35 ARG HG2 H 1 1.56 0.01 . 1 . . . . . . . . 4951 1 267 . 1 1 35 35 ARG HG3 H 1 1.56 0.01 . 1 . . . . . . . . 4951 1 268 . 1 1 35 35 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 4951 1 269 . 1 1 35 35 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 4951 1 270 . 1 1 35 35 ARG HE H 1 7.22 0.005 . 1 . . . . . . . . 4951 1 271 . 1 1 35 35 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 272 . 1 1 35 35 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4951 1 273 . 1 1 35 35 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4951 1 274 . 1 1 35 35 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4951 1 275 . 1 1 36 36 ASP H H 1 8.34 0.005 . 1 . . . . . . . . 4951 1 276 . 1 1 36 36 ASP HA H 1 4.57 0.005 . 1 . . . . . . . . 4951 1 277 . 1 1 36 36 ASP HB2 H 1 2.80 0.005 . 1 . . . . . . . . 4951 1 278 . 1 1 36 36 ASP HB3 H 1 2.65 0.005 . 1 . . . . . . . . 4951 1 279 . 1 1 37 37 LEU H H 1 8.21 0.005 . 1 . . . . . . . . 4951 1 280 . 1 1 37 37 LEU HA H 1 4.23 0.005 . 1 . . . . . . . . 4951 1 281 . 1 1 37 37 LEU HB2 H 1 1.64 0.005 . 1 . . . . . . . . 4951 1 282 . 1 1 37 37 LEU HB3 H 1 1.59 0.005 . 1 . . . . . . . . 4951 1 283 . 1 1 37 37 LEU HG H 1 1.60 0.005 . 1 . . . . . . . . 4951 1 284 . 1 1 37 37 LEU HD11 H 1 0.88 0.005 . 1 . . . . . . . . 4951 1 285 . 1 1 37 37 LEU HD12 H 1 0.88 0.005 . 1 . . . . . . . . 4951 1 286 . 1 1 37 37 LEU HD13 H 1 0.88 0.005 . 1 . . . . . . . . 4951 1 287 . 1 1 37 37 LEU HD21 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 288 . 1 1 37 37 LEU HD22 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 289 . 1 1 37 37 LEU HD23 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 290 . 1 1 38 38 GLU H H 1 8.19 0.005 . 1 . . . . . . . . 4951 1 291 . 1 1 38 38 GLU HA H 1 4.21 0.005 . 1 . . . . . . . . 4951 1 292 . 1 1 38 38 GLU HB2 H 1 2.00 0.005 . 1 . . . . . . . . 4951 1 293 . 1 1 38 38 GLU HB3 H 1 1.95 0.005 . 1 . . . . . . . . 4951 1 294 . 1 1 38 38 GLU HG2 H 1 2.36 0.005 . 1 . . . . . . . . 4951 1 295 . 1 1 38 38 GLU HG3 H 1 2.31 0.005 . 1 . . . . . . . . 4951 1 296 . 1 1 39 39 LYS H H 1 8.21 0.005 . 1 . . . . . . . . 4951 1 297 . 1 1 39 39 LYS HA H 1 4.21 0.005 . 1 . . . . . . . . 4951 1 298 . 1 1 39 39 LYS HB2 H 1 1.73 0.005 . 1 . . . . . . . . 4951 1 299 . 1 1 39 39 LYS HB3 H 1 1.68 0.005 . 1 . . . . . . . . 4951 1 300 . 1 1 39 39 LYS HG2 H 1 1.31 0.01 . 1 . . . . . . . . 4951 1 301 . 1 1 39 39 LYS HG3 H 1 1.31 0.01 . 1 . . . . . . . . 4951 1 302 . 1 1 39 39 LYS HD2 H 1 1.62 0.01 . 1 . . . . . . . . 4951 1 303 . 1 1 39 39 LYS HD3 H 1 1.62 0.01 . 1 . . . . . . . . 4951 1 304 . 1 1 39 39 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 4951 1 305 . 1 1 39 39 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 4951 1 306 . 1 1 39 39 LYS HZ1 H 1 7.55 0.005 . 1 . . . . . . . . 4951 1 307 . 1 1 39 39 LYS HZ2 H 1 7.55 0.005 . 1 . . . . . . . . 4951 1 308 . 1 1 39 39 LYS HZ3 H 1 7.55 0.005 . 1 . . . . . . . . 4951 1 309 . 1 1 40 40 HIS H H 1 8.56 0.005 . 1 . . . . . . . . 4951 1 310 . 1 1 40 40 HIS HA H 1 4.68 0.005 . 1 . . . . . . . . 4951 1 311 . 1 1 40 40 HIS HB2 H 1 3.27 0.005 . 1 . . . . . . . . 4951 1 312 . 1 1 40 40 HIS HB3 H 1 3.14 0.005 . 1 . . . . . . . . 4951 1 313 . 1 1 40 40 HIS HD2 H 1 7.27 0.005 . 1 . . . . . . . . 4951 1 314 . 1 1 40 40 HIS HE1 H 1 8.56 0.005 . 1 . . . . . . . . 4951 1 315 . 1 1 41 41 GLY H H 1 8.50 0.005 . 1 . . . . . . . . 4951 1 316 . 1 1 41 41 GLY HA2 H 1 3.94 0.005 . 1 . . . . . . . . 4951 1 317 . 1 1 41 41 GLY HA3 H 1 3.90 0.005 . 1 . . . . . . . . 4951 1 318 . 1 1 42 42 ALA H H 1 8.28 0.005 . 1 . . . . . . . . 4951 1 319 . 1 1 42 42 ALA HA H 1 4.31 0.005 . 1 . . . . . . . . 4951 1 320 . 1 1 42 42 ALA HB1 H 1 1.34 0.005 . 1 . . . . . . . . 4951 1 321 . 1 1 42 42 ALA HB2 H 1 1.34 0.005 . 1 . . . . . . . . 4951 1 322 . 1 1 42 42 ALA HB3 H 1 1.34 0.005 . 1 . . . . . . . . 4951 1 323 . 1 1 43 43 ILE H H 1 8.35 0.005 . 1 . . . . . . . . 4951 1 324 . 1 1 43 43 ILE HA H 1 4.21 0.005 . 1 . . . . . . . . 4951 1 325 . 1 1 43 43 ILE HB H 1 1.85 0.005 . 1 . . . . . . . . 4951 1 326 . 1 1 43 43 ILE HG12 H 1 1.48 0.005 . 1 . . . . . . . . 4951 1 327 . 1 1 43 43 ILE HG13 H 1 1.19 0.005 . 1 . . . . . . . . 4951 1 328 . 1 1 43 43 ILE HG21 H 1 0.88 0.005 . 1 . . . . . . . . 4951 1 329 . 1 1 43 43 ILE HG22 H 1 0.88 0.005 . 1 . . . . . . . . 4951 1 330 . 1 1 43 43 ILE HG23 H 1 0.88 0.005 . 1 . . . . . . . . 4951 1 331 . 1 1 43 43 ILE HD11 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 332 . 1 1 43 43 ILE HD12 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 333 . 1 1 43 43 ILE HD13 H 1 0.82 0.005 . 1 . . . . . . . . 4951 1 334 . 1 1 44 44 THR H H 1 8.35 0.005 . 1 . . . . . . . . 4951 1 335 . 1 1 44 44 THR HA H 1 4.39 0.005 . 1 . . . . . . . . 4951 1 336 . 1 1 44 44 THR HB H 1 4.21 0.005 . 1 . . . . . . . . 4951 1 337 . 1 1 44 44 THR HG21 H 1 1.16 0.005 . 1 . . . . . . . . 4951 1 338 . 1 1 44 44 THR HG22 H 1 1.16 0.005 . 1 . . . . . . . . 4951 1 339 . 1 1 44 44 THR HG23 H 1 1.16 0.005 . 1 . . . . . . . . 4951 1 340 . 1 1 45 45 SER H H 1 8.44 0.005 . 1 . . . . . . . . 4951 1 341 . 1 1 45 45 SER HA H 1 4.47 0.005 . 1 . . . . . . . . 4951 1 342 . 1 1 45 45 SER HB2 H 1 3.89 0.005 . 1 . . . . . . . . 4951 1 343 . 1 1 45 45 SER HB3 H 1 3.82 0.005 . 1 . . . . . . . . 4951 1 344 . 1 1 46 46 SER H H 1 8.46 0.005 . 1 . . . . . . . . 4951 1 345 . 1 1 46 46 SER HA H 1 4.44 0.005 . 1 . . . . . . . . 4951 1 346 . 1 1 46 46 SER HB2 H 1 3.87 0.005 . 1 . . . . . . . . 4951 1 347 . 1 1 46 46 SER HB3 H 1 3.81 0.005 . 1 . . . . . . . . 4951 1 348 . 1 1 47 47 ASN H H 1 8.51 0.005 . 1 . . . . . . . . 4951 1 349 . 1 1 47 47 ASN HA H 1 4.76 0.005 . 1 . . . . . . . . 4951 1 350 . 1 1 47 47 ASN HB2 H 1 2.83 0.005 . 1 . . . . . . . . 4951 1 351 . 1 1 47 47 ASN HB3 H 1 2.76 0.005 . 1 . . . . . . . . 4951 1 352 . 1 1 47 47 ASN HD21 H 1 7.64 0.005 . 1 . . . . . . . . 4951 1 353 . 1 1 47 47 ASN HD22 H 1 6.96 0.005 . 1 . . . . . . . . 4951 1 354 . 1 1 48 48 THR H H 1 8.17 0.005 . 1 . . . . . . . . 4951 1 355 . 1 1 48 48 THR HA H 1 4.25 0.005 . 1 . . . . . . . . 4951 1 356 . 1 1 48 48 THR HB H 1 4.25 0.005 . 1 . . . . . . . . 4951 1 357 . 1 1 48 48 THR HG21 H 1 1.17 0.005 . 1 . . . . . . . . 4951 1 358 . 1 1 48 48 THR HG22 H 1 1.17 0.005 . 1 . . . . . . . . 4951 1 359 . 1 1 48 48 THR HG23 H 1 1.17 0.005 . 1 . . . . . . . . 4951 1 360 . 1 1 49 49 ALA H H 1 8.34 0.005 . 1 . . . . . . . . 4951 1 361 . 1 1 49 49 ALA HA H 1 4.24 0.005 . 1 . . . . . . . . 4951 1 362 . 1 1 49 49 ALA HB1 H 1 1.37 0.005 . 1 . . . . . . . . 4951 1 363 . 1 1 49 49 ALA HB2 H 1 1.37 0.005 . 1 . . . . . . . . 4951 1 364 . 1 1 49 49 ALA HB3 H 1 1.37 0.005 . 1 . . . . . . . . 4951 1 365 . 1 1 50 50 ALA H H 1 8.25 0.005 . 1 . . . . . . . . 4951 1 366 . 1 1 50 50 ALA HA H 1 4.21 0.005 . 1 . . . . . . . . 4951 1 367 . 1 1 50 50 ALA HB1 H 1 1.34 0.005 . 1 . . . . . . . . 4951 1 368 . 1 1 50 50 ALA HB2 H 1 1.34 0.005 . 1 . . . . . . . . 4951 1 369 . 1 1 50 50 ALA HB3 H 1 1.34 0.005 . 1 . . . . . . . . 4951 1 370 . 1 1 51 51 ASN H H 1 8.31 0.005 . 1 . . . . . . . . 4951 1 371 . 1 1 51 51 ASN HA H 1 4.61 0.005 . 1 . . . . . . . . 4951 1 372 . 1 1 51 51 ASN HB2 H 1 2.80 0.005 . 1 . . . . . . . . 4951 1 373 . 1 1 51 51 ASN HB3 H 1 2.74 0.005 . 1 . . . . . . . . 4951 1 374 . 1 1 51 51 ASN HD21 H 1 7.64 0.005 . 1 . . . . . . . . 4951 1 375 . 1 1 51 51 ASN HD22 H 1 6.94 0.005 . 1 . . . . . . . . 4951 1 376 . 1 1 52 52 ASN H H 1 8.33 0.005 . 1 . . . . . . . . 4951 1 377 . 1 1 52 52 ASN HA H 1 4.63 0.005 . 1 . . . . . . . . 4951 1 378 . 1 1 52 52 ASN HB2 H 1 2.80 0.005 . 1 . . . . . . . . 4951 1 379 . 1 1 52 52 ASN HB3 H 1 2.74 0.005 . 1 . . . . . . . . 4951 1 380 . 1 1 52 52 ASN HD21 H 1 7.62 0.005 . 1 . . . . . . . . 4951 1 381 . 1 1 52 52 ASN HD22 H 1 6.94 0.005 . 1 . . . . . . . . 4951 1 382 . 1 1 53 53 ALA H H 1 8.22 0.005 . 1 . . . . . . . . 4951 1 383 . 1 1 53 53 ALA HA H 1 4.21 0.005 . 1 . . . . . . . . 4951 1 384 . 1 1 53 53 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4951 1 385 . 1 1 53 53 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4951 1 386 . 1 1 53 53 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4951 1 387 . 1 1 54 54 ALA H H 1 8.18 0.005 . 1 . . . . . . . . 4951 1 388 . 1 1 54 54 ALA HA H 1 4.17 0.005 . 1 . . . . . . . . 4951 1 389 . 1 1 54 54 ALA HB1 H 1 1.33 0.005 . 1 . . . . . . . . 4951 1 390 . 1 1 54 54 ALA HB2 H 1 1.33 0.005 . 1 . . . . . . . . 4951 1 391 . 1 1 54 54 ALA HB3 H 1 1.33 0.005 . 1 . . . . . . . . 4951 1 392 . 1 1 55 55 CYS H H 1 8.11 0.005 . 1 . . . . . . . . 4951 1 393 . 1 1 55 55 CYS HA H 1 4.25 0.005 . 1 . . . . . . . . 4951 1 394 . 1 1 55 55 CYS HB2 H 1 2.68 0.005 . 1 . . . . . . . . 4951 1 395 . 1 1 55 55 CYS HB3 H 1 2.62 0.005 . 1 . . . . . . . . 4951 1 396 . 1 1 56 56 ALA H H 1 8.30 0.005 . 1 . . . . . . . . 4951 1 397 . 1 1 56 56 ALA HA H 1 4.19 0.005 . 1 . . . . . . . . 4951 1 398 . 1 1 56 56 ALA HB1 H 1 1.26 0.005 . 1 . . . . . . . . 4951 1 399 . 1 1 56 56 ALA HB2 H 1 1.26 0.005 . 1 . . . . . . . . 4951 1 400 . 1 1 56 56 ALA HB3 H 1 1.26 0.005 . 1 . . . . . . . . 4951 1 401 . 1 1 57 57 TRP H H 1 7.83 0.005 . 1 . . . . . . . . 4951 1 402 . 1 1 57 57 TRP HA H 1 4.63 0.005 . 1 . . . . . . . . 4951 1 403 . 1 1 57 57 TRP HB2 H 1 3.25 0.01 . 1 . . . . . . . . 4951 1 404 . 1 1 57 57 TRP HB3 H 1 3.25 0.01 . 1 . . . . . . . . 4951 1 405 . 1 1 57 57 TRP HD1 H 1 7.20 0.005 . 1 . . . . . . . . 4951 1 406 . 1 1 57 57 TRP HE1 H 1 10.16 0.005 . 1 . . . . . . . . 4951 1 407 . 1 1 57 57 TRP HE3 H 1 7.62 0.005 . 1 . . . . . . . . 4951 1 408 . 1 1 57 57 TRP HZ2 H 1 7.46 0.005 . 1 . . . . . . . . 4951 1 409 . 1 1 57 57 TRP HZ3 H 1 7.12 0.005 . 1 . . . . . . . . 4951 1 410 . 1 1 57 57 TRP HH2 H 1 7.19 0.005 . 1 . . . . . . . . 4951 1 stop_ save_