data_4950 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4950 _Entry.Title ; Structure of the Anchor-Domain of Myristoylated and Non-myristoylated HIV-1 Nef Protein ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-01-31 _Entry.Accession_date 2001-01-31 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Matthias Geyer . . . 4950 2 Hans Kalbitzer . R. . 4950 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4950 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 322 4950 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 4950 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4950 _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 . . . 4950 1 2 Claudia Munte . E. . 4950 1 3 Jacqueline Schorr . . . 4950 1 4 Roland Kellner . . . 4950 1 5 Hans Kalbitzer . R. . 4950 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HIV 4950 1 Nef 4950 1 myristoylation 4950 1 myristylation 4950 1 'NMR spectroscopy' 4950 1 'structure determination' 4950 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4950 _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 . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Nef _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Nef _Assembly.Entry_ID 4950 _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 4950 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 'non-myristoylated Nef anchor domain (2-57)' 1 $Nef_anchor_domain . . . native . . . . . 4950 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1QA4 . . . . . 'the more representative structure is the 1 model with the molecule name Nef' 4950 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 4950 1 Nef abbreviation 4950 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'HIV accessory protein' 4950 1 'membrane anchoring domain' 4950 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nef_anchor_domain _Entity.Sf_category entity _Entity.Sf_framecode Nef_anchor_domain _Entity.Entry_ID 4950 _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 ; GGKWSKSSVVGWPAVRERMR RAEPAADGVGAASRDLEKHG AITSSNTAANNAACAWX ; _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 57 _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 BMRB 4951 . myristoylated_Nef_anchor_domain . . . . . 98.21 57 100.00 100.00 3.47e-29 . . . . 4950 1 2 no PDB 1QA4 . "Hiv-1 Nef Anchor Domain, Nmr, 2 Structures" . . . . . 98.21 57 100.00 100.00 5.97e-29 . . . . 4950 1 3 no PDB 1QA5 . "Myristoylated Hiv-1 Nef Anchor Domain, Nmr, 2 Structures" . . . . . 98.21 58 100.00 100.00 6.11e-29 . . . . 4950 1 4 no PDB 3TB8 . "Crystal Structure Of Full-Length Myristoylated Hiv-1 Nef" . . . . . 98.21 206 98.18 100.00 4.82e-28 . . . . 4950 1 5 no DBJ BAC02670 . "envelope glycoprotein [Human immunodeficiency virus 1]" . . . . . 98.21 142 98.18 100.00 1.60e-28 . . . . 4950 1 6 no DBJ BAC02671 . "envelope glycoprotein [Human immunodeficiency virus 1]" . . . . . 98.21 142 98.18 100.00 1.60e-28 . . . . 4950 1 7 no EMBL CAA26947 . "unnamed protein product [Aids-associated retrovirus]" . . . . . 98.21 206 100.00 100.00 2.89e-28 . . . . 4950 1 8 no GB AAA44206 . "nef protein [Human immunodeficiency virus 1]" . . . . . 98.21 123 98.18 98.18 2.19e-28 . . . . 4950 1 9 no GB AAA44680 . "nef protein, partial, partial [Human immunodeficiency virus 1]" . . . . . 60.71 35 100.00 100.00 2.12e-13 . . . . 4950 1 10 no GB AAA45001 . "nef protein [Human immunodeficiency virus 1]" . . . . . 98.21 206 100.00 100.00 3.32e-28 . . . . 4950 1 11 no GB AAB59874 . "nef protein [Human immunodeficiency virus 1]" . . . . . 98.21 206 98.18 100.00 4.57e-28 . . . . 4950 1 12 no GB AAD02461 . "nef protein [Human immunodeficiency virus 1]" . . . . . 98.21 206 98.18 98.18 1.14e-27 . . . . 4950 1 13 no PIR S03245 . "nef protein (clone HXB3) - human immunodeficiency virus type 1" . . . . . 98.21 206 100.00 100.00 2.89e-28 . . . . 4950 1 14 no PRF 1103299A . "E' gene" . . . . . 98.21 206 98.18 100.00 4.57e-28 . . . . 4950 1 15 no SP P03404 . "RecName: Full=Protein Nef; AltName: Full=3'ORF; AltName: Full=Negative factor; Short=F-protein; Contains: RecName: Full=C-termi" . . . . . 98.21 206 98.18 100.00 4.57e-28 . . . . 4950 1 16 no SP P04324 . "RecName: Full=Protein Nef; AltName: Full=3'ORF; AltName: Full=Negative factor; Short=F-protein; Contains: RecName: Full=C-termi" . . . . . 98.21 206 100.00 100.00 3.32e-28 . . . . 4950 1 17 no SP P05854 . "RecName: Full=Protein Nef; AltName: Full=3'ORF; AltName: Full=Negative factor; Short=F-protein; Contains: RecName: Full=C-termi" . . . . . 98.21 206 100.00 100.00 2.89e-28 . . . . 4950 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 4950 1 Nef abbreviation 4950 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 2 GLY . 4950 1 2 3 GLY . 4950 1 3 4 LYS . 4950 1 4 5 TRP . 4950 1 5 6 SER . 4950 1 6 7 LYS . 4950 1 7 8 SER . 4950 1 8 9 SER . 4950 1 9 10 VAL . 4950 1 10 11 VAL . 4950 1 11 12 GLY . 4950 1 12 13 TRP . 4950 1 13 14 PRO . 4950 1 14 15 ALA . 4950 1 15 16 VAL . 4950 1 16 17 ARG . 4950 1 17 18 GLU . 4950 1 18 19 ARG . 4950 1 19 20 MET . 4950 1 20 21 ARG . 4950 1 21 22 ARG . 4950 1 22 23 ALA . 4950 1 23 24 GLU . 4950 1 24 25 PRO . 4950 1 25 26 ALA . 4950 1 26 27 ALA . 4950 1 27 28 ASP . 4950 1 28 29 GLY . 4950 1 29 30 VAL . 4950 1 30 31 GLY . 4950 1 31 32 ALA . 4950 1 32 33 ALA . 4950 1 33 34 SER . 4950 1 34 35 ARG . 4950 1 35 36 ASP . 4950 1 36 37 LEU . 4950 1 37 38 GLU . 4950 1 38 39 LYS . 4950 1 39 40 HIS . 4950 1 40 41 GLY . 4950 1 41 42 ALA . 4950 1 42 43 ILE . 4950 1 43 44 THR . 4950 1 44 45 SER . 4950 1 45 46 SER . 4950 1 46 47 ASN . 4950 1 47 48 THR . 4950 1 48 49 ALA . 4950 1 49 50 ALA . 4950 1 50 51 ASN . 4950 1 51 52 ASN . 4950 1 52 53 ALA . 4950 1 53 54 ALA . 4950 1 54 55 CYS . 4950 1 55 56 ALA . 4950 1 56 57 TRP . 4950 1 57 58 NH2 . 4950 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 . GLY 1 1 4950 1 . GLY 2 2 4950 1 . LYS 3 3 4950 1 . TRP 4 4 4950 1 . SER 5 5 4950 1 . LYS 6 6 4950 1 . SER 7 7 4950 1 . SER 8 8 4950 1 . VAL 9 9 4950 1 . VAL 10 10 4950 1 . GLY 11 11 4950 1 . TRP 12 12 4950 1 . PRO 13 13 4950 1 . ALA 14 14 4950 1 . VAL 15 15 4950 1 . ARG 16 16 4950 1 . GLU 17 17 4950 1 . ARG 18 18 4950 1 . MET 19 19 4950 1 . ARG 20 20 4950 1 . ARG 21 21 4950 1 . ALA 22 22 4950 1 . GLU 23 23 4950 1 . PRO 24 24 4950 1 . ALA 25 25 4950 1 . ALA 26 26 4950 1 . ASP 27 27 4950 1 . GLY 28 28 4950 1 . VAL 29 29 4950 1 . GLY 30 30 4950 1 . ALA 31 31 4950 1 . ALA 32 32 4950 1 . SER 33 33 4950 1 . ARG 34 34 4950 1 . ASP 35 35 4950 1 . LEU 36 36 4950 1 . GLU 37 37 4950 1 . LYS 38 38 4950 1 . HIS 39 39 4950 1 . GLY 40 40 4950 1 . ALA 41 41 4950 1 . ILE 42 42 4950 1 . THR 43 43 4950 1 . SER 44 44 4950 1 . SER 45 45 4950 1 . ASN 46 46 4950 1 . THR 47 47 4950 1 . ALA 48 48 4950 1 . ALA 49 49 4950 1 . ASN 50 50 4950 1 . ASN 51 51 4950 1 . ALA 52 52 4950 1 . ALA 53 53 4950 1 . CYS 54 54 4950 1 . ALA 55 55 4950 1 . TRP 56 56 4950 1 . NH2 57 57 4950 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 4950 _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 $Nef_anchor_domain . 11676 virus . 'HIV-1 BEN allele (Nef_Hv112)' 'Human immunodeficiency virus type 1' . . viruses . HIV-1 'BEN allele (Nef_Hv112)' . . . . . . . . . . . . . . . . . . . . . 4950 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 4950 _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 $Nef_anchor_domain . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4950 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4950 _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 N SMILES ACDLabs 10.04 4950 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 4950 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4950 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4950 NH2 [NH2] SMILES CACTVS 3.341 4950 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4950 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4950 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 4950 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4950 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 . 4950 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4950 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4950 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 . 4950 NH2 2 . SING N HN2 no N 2 . 4950 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4950 _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 $Nef_anchor_domain . . 1.0 0.3 1.0 mM . . . . 4950 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 4950 _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 4950 1 temperature 285 1 K 4950 1 stop_ save_ ############################ # Computer software used # ############################ save_AURELIA _Software.Sf_category software _Software.Sf_framecode AURELIA _Software.Entry_ID 4950 _Software.ID 1 _Software.Name AURELIA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated peak assignments' 4950 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4950 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 4950 _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 4950 _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 4950 _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 . . . 4950 1 2 NMR_spectrometer_2 Bruker AMX . 500 . . . 4950 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 4950 _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 . . . . . . . . . . . . . . . . . . . . . 4950 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4950 1 3 COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4950 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 4950 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 4950 _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 4950 _NMR_spec_expt.ID 3 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4950 _NMR_spec_expt.ID 4 _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 4950 _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 . . . . . . . . . 4950 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 4950 _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 . 4950 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 GLY HA2 H 1 4.04 0.01 . 1 . . . . . . . . 4950 1 2 . 1 1 1 1 GLY HA3 H 1 4.04 0.01 . 1 . . . . . . . . 4950 1 3 . 1 1 2 2 GLY H H 1 8.54 0.005 . 1 . . . . . . . . 4950 1 4 . 1 1 2 2 GLY HA2 H 1 3.95 0.005 . 1 . . . . . . . . 4950 1 5 . 1 1 2 2 GLY HA3 H 1 3.91 0.005 . 1 . . . . . . . . 4950 1 6 . 1 1 3 3 LYS H H 1 8.37 0.005 . 1 . . . . . . . . 4950 1 7 . 1 1 3 3 LYS HA H 1 4.18 0.005 . 1 . . . . . . . . 4950 1 8 . 1 1 3 3 LYS HB2 H 1 1.55 0.005 . 1 . . . . . . . . 4950 1 9 . 1 1 3 3 LYS HB3 H 1 1.52 0.005 . 1 . . . . . . . . 4950 1 10 . 1 1 3 3 LYS HG2 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 11 . 1 1 3 3 LYS HG3 H 1 1.15 0.005 . 1 . . . . . . . . 4950 1 12 . 1 1 3 3 LYS HD2 H 1 1.53 0.01 . 1 . . . . . . . . 4950 1 13 . 1 1 3 3 LYS HD3 H 1 1.53 0.01 . 1 . . . . . . . . 4950 1 14 . 1 1 3 3 LYS HE2 H 1 2.83 0.01 . 1 . . . . . . . . 4950 1 15 . 1 1 3 3 LYS HE3 H 1 2.83 0.01 . 1 . . . . . . . . 4950 1 16 . 1 1 3 3 LYS HZ1 H 1 7.50 0.01 . 1 . . . . . . . . 4950 1 17 . 1 1 3 3 LYS HZ2 H 1 7.50 0.01 . 1 . . . . . . . . 4950 1 18 . 1 1 3 3 LYS HZ3 H 1 7.50 0.01 . 1 . . . . . . . . 4950 1 19 . 1 1 4 4 TRP H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 20 . 1 1 4 4 TRP HA H 1 4.65 0.005 . 1 . . . . . . . . 4950 1 21 . 1 1 4 4 TRP HB2 H 1 3.26 0.005 . 1 . . . . . . . . 4950 1 22 . 1 1 4 4 TRP HB3 H 1 3.20 0.005 . 1 . . . . . . . . 4950 1 23 . 1 1 4 4 TRP HD1 H 1 7.21 0.005 . 1 . . . . . . . . 4950 1 24 . 1 1 4 4 TRP HE1 H 1 10.15 0.005 . 1 . . . . . . . . 4950 1 25 . 1 1 4 4 TRP HE3 H 1 7.58 0.005 . 1 . . . . . . . . 4950 1 26 . 1 1 4 4 TRP HZ2 H 1 7.45 0.005 . 1 . . . . . . . . 4950 1 27 . 1 1 4 4 TRP HZ3 H 1 7.09 0.005 . 1 . . . . . . . . 4950 1 28 . 1 1 4 4 TRP HH2 H 1 7.16 0.005 . 1 . . . . . . . . 4950 1 29 . 1 1 5 5 SER H H 1 7.98 0.005 . 1 . . . . . . . . 4950 1 30 . 1 1 5 5 SER HA H 1 4.31 0.005 . 1 . . . . . . . . 4950 1 31 . 1 1 5 5 SER HB2 H 1 3.72 0.005 . 1 . . . . . . . . 4950 1 32 . 1 1 5 5 SER HB3 H 1 3.69 0.005 . 1 . . . . . . . . 4950 1 33 . 1 1 6 6 LYS H H 1 8.27 0.005 . 1 . . . . . . . . 4950 1 34 . 1 1 6 6 LYS HA H 1 4.14 0.005 . 1 . . . . . . . . 4950 1 35 . 1 1 6 6 LYS HB2 H 1 1.77 0.005 . 1 . . . . . . . . 4950 1 36 . 1 1 6 6 LYS HB3 H 1 1.68 0.005 . 1 . . . . . . . . 4950 1 37 . 1 1 6 6 LYS HG2 H 1 1.38 0.01 . 1 . . . . . . . . 4950 1 38 . 1 1 6 6 LYS HG3 H 1 1.38 0.01 . 1 . . . . . . . . 4950 1 39 . 1 1 6 6 LYS HD2 H 1 1.64 0.01 . 1 . . . . . . . . 4950 1 40 . 1 1 6 6 LYS HD3 H 1 1.64 0.01 . 1 . . . . . . . . 4950 1 41 . 1 1 6 6 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 4950 1 42 . 1 1 6 6 LYS HE3 H 1 2.94 0.005 . 1 . . . . . . . . 4950 1 43 . 1 1 6 6 LYS HZ1 H 1 7.53 0.005 . 1 . . . . . . . . 4950 1 44 . 1 1 6 6 LYS HZ2 H 1 7.53 0.005 . 1 . . . . . . . . 4950 1 45 . 1 1 6 6 LYS HZ3 H 1 7.53 0.005 . 1 . . . . . . . . 4950 1 46 . 1 1 7 7 SER H H 1 8.29 0.005 . 1 . . . . . . . . 4950 1 47 . 1 1 7 7 SER HA H 1 4.39 0.005 . 1 . . . . . . . . 4950 1 48 . 1 1 7 7 SER HB2 H 1 3.81 0.005 . 1 . . . . . . . . 4950 1 49 . 1 1 7 7 SER HB3 H 1 3.78 0.005 . 1 . . . . . . . . 4950 1 50 . 1 1 8 8 SER H H 1 8.33 0.005 . 1 . . . . . . . . 4950 1 51 . 1 1 8 8 SER HA H 1 4.42 0.005 . 1 . . . . . . . . 4950 1 52 . 1 1 8 8 SER HB2 H 1 3.80 0.015 . 1 . . . . . . . . 4950 1 53 . 1 1 8 8 SER HB3 H 1 3.80 0.015 . 1 . . . . . . . . 4950 1 54 . 1 1 9 9 VAL H H 1 8.13 0.005 . 1 . . . . . . . . 4950 1 55 . 1 1 9 9 VAL HA H 1 4.05 0.005 . 1 . . . . . . . . 4950 1 56 . 1 1 9 9 VAL HB H 1 1.98 0.005 . 1 . . . . . . . . 4950 1 57 . 1 1 9 9 VAL HG11 H 1 0.85 0.005 . 1 . . . . . . . . 4950 1 58 . 1 1 9 9 VAL HG12 H 1 0.85 0.005 . 1 . . . . . . . . 4950 1 59 . 1 1 9 9 VAL HG13 H 1 0.85 0.005 . 1 . . . . . . . . 4950 1 60 . 1 1 9 9 VAL HG21 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 61 . 1 1 9 9 VAL HG22 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 62 . 1 1 9 9 VAL HG23 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 63 . 1 1 10 10 VAL H H 1 8.21 0.005 . 1 . . . . . . . . 4950 1 64 . 1 1 10 10 VAL HA H 1 3.99 0.005 . 1 . . . . . . . . 4950 1 65 . 1 1 10 10 VAL HB H 1 1.94 0.005 . 1 . . . . . . . . 4950 1 66 . 1 1 10 10 VAL HG11 H 1 0.86 0.005 . 1 . . . . . . . . 4950 1 67 . 1 1 10 10 VAL HG12 H 1 0.86 0.005 . 1 . . . . . . . . 4950 1 68 . 1 1 10 10 VAL HG13 H 1 0.86 0.005 . 1 . . . . . . . . 4950 1 69 . 1 1 10 10 VAL HG21 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 70 . 1 1 10 10 VAL HG22 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 71 . 1 1 10 10 VAL HG23 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 72 . 1 1 11 11 GLY H H 1 8.33 0.005 . 1 . . . . . . . . 4950 1 73 . 1 1 11 11 GLY HA2 H 1 3.80 0.01 . 1 . . . . . . . . 4950 1 74 . 1 1 11 11 GLY HA3 H 1 3.80 0.01 . 1 . . . . . . . . 4950 1 75 . 1 1 12 12 TRP H H 1 8.16 0.005 . 1 . . . . . . . . 4950 1 76 . 1 1 12 12 TRP HA H 1 4.85 0.005 . 1 . . . . . . . . 4950 1 77 . 1 1 12 12 TRP HB2 H 1 3.28 0.005 . 1 . . . . . . . . 4950 1 78 . 1 1 12 12 TRP HB3 H 1 3.10 0.005 . 1 . . . . . . . . 4950 1 79 . 1 1 12 12 TRP HD1 H 1 7.19 0.005 . 1 . . . . . . . . 4950 1 80 . 1 1 12 12 TRP HE1 H 1 10.13 0.005 . 1 . . . . . . . . 4950 1 81 . 1 1 12 12 TRP HE3 H 1 7.61 0.005 . 1 . . . . . . . . 4950 1 82 . 1 1 12 12 TRP HZ2 H 1 7.44 0.005 . 1 . . . . . . . . 4950 1 83 . 1 1 12 12 TRP HZ3 H 1 7.13 0.005 . 1 . . . . . . . . 4950 1 84 . 1 1 12 12 TRP HH2 H 1 7.21 0.005 . 1 . . . . . . . . 4950 1 85 . 1 1 13 13 PRO HA H 1 4.33 0.005 . 1 . . . . . . . . 4950 1 86 . 1 1 13 13 PRO HB2 H 1 2.22 0.005 . 1 . . . . . . . . 4950 1 87 . 1 1 13 13 PRO HB3 H 1 1.93 0.005 . 1 . . . . . . . . 4950 1 88 . 1 1 13 13 PRO HG2 H 1 1.90 0.005 . 1 . . . . . . . . 4950 1 89 . 1 1 13 13 PRO HG3 H 1 1.87 0.005 . 1 . . . . . . . . 4950 1 90 . 1 1 13 13 PRO HD2 H 1 3.75 0.005 . 1 . . . . . . . . 4950 1 91 . 1 1 13 13 PRO HD3 H 1 3.47 0.005 . 1 . . . . . . . . 4950 1 92 . 1 1 14 14 ALA H H 1 8.32 0.005 . 1 . . . . . . . . 4950 1 93 . 1 1 14 14 ALA HA H 1 4.25 0.005 . 1 . . . . . . . . 4950 1 94 . 1 1 14 14 ALA HB1 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 95 . 1 1 14 14 ALA HB2 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 96 . 1 1 14 14 ALA HB3 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 97 . 1 1 15 15 VAL H H 1 8.11 0.005 . 1 . . . . . . . . 4950 1 98 . 1 1 15 15 VAL HA H 1 3.96 0.005 . 1 . . . . . . . . 4950 1 99 . 1 1 15 15 VAL HB H 1 2.04 0.005 . 1 . . . . . . . . 4950 1 100 . 1 1 15 15 VAL HG11 H 1 0.93 0.005 . 1 . . . . . . . . 4950 1 101 . 1 1 15 15 VAL HG12 H 1 0.93 0.005 . 1 . . . . . . . . 4950 1 102 . 1 1 15 15 VAL HG13 H 1 0.93 0.005 . 1 . . . . . . . . 4950 1 103 . 1 1 15 15 VAL HG21 H 1 0.91 0.005 . 1 . . . . . . . . 4950 1 104 . 1 1 15 15 VAL HG22 H 1 0.91 0.005 . 1 . . . . . . . . 4950 1 105 . 1 1 15 15 VAL HG23 H 1 0.91 0.005 . 1 . . . . . . . . 4950 1 106 . 1 1 16 16 ARG H H 1 8.39 0.005 . 1 . . . . . . . . 4950 1 107 . 1 1 16 16 ARG HA H 1 4.27 0.005 . 1 . . . . . . . . 4950 1 108 . 1 1 16 16 ARG HB2 H 1 1.83 0.005 . 1 . . . . . . . . 4950 1 109 . 1 1 16 16 ARG HB3 H 1 1.74 0.005 . 1 . . . . . . . . 4950 1 110 . 1 1 16 16 ARG HG2 H 1 1.61 0.005 . 1 . . . . . . . . 4950 1 111 . 1 1 16 16 ARG HG3 H 1 1.58 0.005 . 1 . . . . . . . . 4950 1 112 . 1 1 16 16 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 113 . 1 1 16 16 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 114 . 1 1 16 16 ARG HE H 1 7.24 0.005 . 1 . . . . . . . . 4950 1 115 . 1 1 16 16 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 116 . 1 1 16 16 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 117 . 1 1 16 16 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 118 . 1 1 16 16 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 119 . 1 1 17 17 GLU H H 1 8.38 0.005 . 1 . . . . . . . . 4950 1 120 . 1 1 17 17 GLU HA H 1 4.19 0.005 . 1 . . . . . . . . 4950 1 121 . 1 1 17 17 GLU HB2 H 1 1.99 0.005 . 1 . . . . . . . . 4950 1 122 . 1 1 17 17 GLU HB3 H 1 1.94 0.005 . 1 . . . . . . . . 4950 1 123 . 1 1 17 17 GLU HG2 H 1 2.25 0.01 . 1 . . . . . . . . 4950 1 124 . 1 1 17 17 GLU HG3 H 1 2.25 0.01 . 1 . . . . . . . . 4950 1 125 . 1 1 18 18 ARG H H 1 8.38 0.005 . 1 . . . . . . . . 4950 1 126 . 1 1 18 18 ARG HA H 1 4.19 0.005 . 1 . . . . . . . . 4950 1 127 . 1 1 18 18 ARG HB2 H 1 1.75 0.005 . 1 . . . . . . . . 4950 1 128 . 1 1 18 18 ARG HB3 H 1 1.67 0.005 . 1 . . . . . . . . 4950 1 129 . 1 1 18 18 ARG HG2 H 1 1.58 0.005 . 1 . . . . . . . . 4950 1 130 . 1 1 18 18 ARG HG3 H 1 1.53 0.005 . 1 . . . . . . . . 4950 1 131 . 1 1 18 18 ARG HD2 H 1 3.10 0.01 . 1 . . . . . . . . 4950 1 132 . 1 1 18 18 ARG HD3 H 1 3.10 0.01 . 1 . . . . . . . . 4950 1 133 . 1 1 18 18 ARG HE H 1 7.20 0.005 . 1 . . . . . . . . 4950 1 134 . 1 1 18 18 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 135 . 1 1 18 18 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 136 . 1 1 18 18 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 137 . 1 1 18 18 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 138 . 1 1 19 19 MET H H 1 8.37 0.005 . 1 . . . . . . . . 4950 1 139 . 1 1 19 19 MET HA H 1 4.38 0.005 . 1 . . . . . . . . 4950 1 140 . 1 1 19 19 MET HB2 H 1 2.01 0.005 . 1 . . . . . . . . 4950 1 141 . 1 1 19 19 MET HB3 H 1 1.98 0.005 . 1 . . . . . . . . 4950 1 142 . 1 1 19 19 MET HG2 H 1 2.58 0.005 . 1 . . . . . . . . 4950 1 143 . 1 1 19 19 MET HG3 H 1 2.49 0.005 . 1 . . . . . . . . 4950 1 144 . 1 1 19 19 MET HE1 H 1 2.05 0.01 . 1 . . . . . . . . 4950 1 145 . 1 1 19 19 MET HE2 H 1 2.05 0.01 . 1 . . . . . . . . 4950 1 146 . 1 1 19 19 MET HE3 H 1 2.05 0.01 . 1 . . . . . . . . 4950 1 147 . 1 1 20 20 ARG H H 1 8.35 0.005 . 1 . . . . . . . . 4950 1 148 . 1 1 20 20 ARG HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 149 . 1 1 20 20 ARG HB2 H 1 1.83 0.005 . 1 . . . . . . . . 4950 1 150 . 1 1 20 20 ARG HB3 H 1 1.74 0.005 . 1 . . . . . . . . 4950 1 151 . 1 1 20 20 ARG HG2 H 1 1.59 0.01 . 1 . . . . . . . . 4950 1 152 . 1 1 20 20 ARG HG3 H 1 1.59 0.01 . 1 . . . . . . . . 4950 1 153 . 1 1 20 20 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 154 . 1 1 20 20 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 155 . 1 1 20 20 ARG HE H 1 7.24 0.005 . 1 . . . . . . . . 4950 1 156 . 1 1 20 20 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 157 . 1 1 20 20 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 158 . 1 1 20 20 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 159 . 1 1 20 20 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 160 . 1 1 21 21 ARG H H 1 8.44 0.005 . 1 . . . . . . . . 4950 1 161 . 1 1 21 21 ARG HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 162 . 1 1 21 21 ARG HB2 H 1 1.80 0.005 . 1 . . . . . . . . 4950 1 163 . 1 1 21 21 ARG HB3 H 1 1.73 0.005 . 1 . . . . . . . . 4950 1 164 . 1 1 21 21 ARG HG2 H 1 1.60 0.01 . 1 . . . . . . . . 4950 1 165 . 1 1 21 21 ARG HG3 H 1 1.60 0.01 . 1 . . . . . . . . 4950 1 166 . 1 1 21 21 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 4950 1 167 . 1 1 21 21 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 4950 1 168 . 1 1 21 21 ARG HE H 1 7.26 0.005 . 1 . . . . . . . . 4950 1 169 . 1 1 21 21 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 170 . 1 1 21 21 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 171 . 1 1 21 21 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 172 . 1 1 21 21 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 173 . 1 1 22 22 ALA H H 1 8.39 0.005 . 1 . . . . . . . . 4950 1 174 . 1 1 22 22 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4950 1 175 . 1 1 22 22 ALA HB1 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 176 . 1 1 22 22 ALA HB2 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 177 . 1 1 22 22 ALA HB3 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 178 . 1 1 23 23 GLU H H 1 8.39 0.005 . 1 . . . . . . . . 4950 1 179 . 1 1 23 23 GLU HA H 1 4.55 0.005 . 1 . . . . . . . . 4950 1 180 . 1 1 23 23 GLU HB2 H 1 2.01 0.005 . 1 . . . . . . . . 4950 1 181 . 1 1 23 23 GLU HB3 H 1 1.84 0.005 . 1 . . . . . . . . 4950 1 182 . 1 1 23 23 GLU HG2 H 1 2.32 0.005 . 1 . . . . . . . . 4950 1 183 . 1 1 23 23 GLU HG3 H 1 2.30 0.005 . 1 . . . . . . . . 4950 1 184 . 1 1 24 24 PRO HA H 1 4.34 0.005 . 1 . . . . . . . . 4950 1 185 . 1 1 24 24 PRO HB2 H 1 2.25 0.005 . 1 . . . . . . . . 4950 1 186 . 1 1 24 24 PRO HB3 H 1 1.95 0.005 . 1 . . . . . . . . 4950 1 187 . 1 1 24 24 PRO HG2 H 1 1.98 0.005 . 1 . . . . . . . . 4950 1 188 . 1 1 24 24 PRO HG3 H 1 1.88 0.005 . 1 . . . . . . . . 4950 1 189 . 1 1 24 24 PRO HD2 H 1 3.76 0.005 . 1 . . . . . . . . 4950 1 190 . 1 1 24 24 PRO HD3 H 1 3.66 0.005 . 1 . . . . . . . . 4950 1 191 . 1 1 25 25 ALA H H 1 8.48 0.005 . 1 . . . . . . . . 4950 1 192 . 1 1 25 25 ALA HA H 1 4.24 0.005 . 1 . . . . . . . . 4950 1 193 . 1 1 25 25 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 194 . 1 1 25 25 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 195 . 1 1 25 25 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 196 . 1 1 26 26 ALA H H 1 8.42 0.005 . 1 . . . . . . . . 4950 1 197 . 1 1 26 26 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4950 1 198 . 1 1 26 26 ALA HB1 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 199 . 1 1 26 26 ALA HB2 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 200 . 1 1 26 26 ALA HB3 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 201 . 1 1 27 27 ASP H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 202 . 1 1 27 27 ASP HA H 1 4.55 0.005 . 1 . . . . . . . . 4950 1 203 . 1 1 27 27 ASP HB2 H 1 2.68 0.005 . 1 . . . . . . . . 4950 1 204 . 1 1 27 27 ASP HB3 H 1 2.66 0.005 . 1 . . . . . . . . 4950 1 205 . 1 1 28 28 GLY H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 206 . 1 1 28 28 GLY HA2 H 1 3.94 0.005 . 1 . . . . . . . . 4950 1 207 . 1 1 28 28 GLY HA3 H 1 3.92 0.005 . 1 . . . . . . . . 4950 1 208 . 1 1 29 29 VAL H H 1 8.07 0.005 . 1 . . . . . . . . 4950 1 209 . 1 1 29 29 VAL HA H 1 4.05 0.005 . 1 . . . . . . . . 4950 1 210 . 1 1 29 29 VAL HB H 1 2.08 0.005 . 1 . . . . . . . . 4950 1 211 . 1 1 29 29 VAL HG11 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 212 . 1 1 29 29 VAL HG12 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 213 . 1 1 29 29 VAL HG13 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 214 . 1 1 29 29 VAL HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 215 . 1 1 29 29 VAL HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 216 . 1 1 29 29 VAL HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 217 . 1 1 30 30 GLY H H 1 8.63 0.005 . 1 . . . . . . . . 4950 1 218 . 1 1 30 30 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 4950 1 219 . 1 1 30 30 GLY HA3 H 1 3.91 0.01 . 1 . . . . . . . . 4950 1 220 . 1 1 31 31 ALA H H 1 8.20 0.005 . 1 . . . . . . . . 4950 1 221 . 1 1 31 31 ALA HA H 1 4.20 0.005 . 1 . . . . . . . . 4950 1 222 . 1 1 31 31 ALA HB1 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 223 . 1 1 31 31 ALA HB2 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 224 . 1 1 31 31 ALA HB3 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 225 . 1 1 32 32 ALA H H 1 8.36 0.005 . 1 . . . . . . . . 4950 1 226 . 1 1 32 32 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4950 1 227 . 1 1 32 32 ALA HB1 H 1 1.38 0.005 . 1 . . . . . . . . 4950 1 228 . 1 1 32 32 ALA HB2 H 1 1.38 0.005 . 1 . . . . . . . . 4950 1 229 . 1 1 32 32 ALA HB3 H 1 1.38 0.005 . 1 . . . . . . . . 4950 1 230 . 1 1 33 33 SER H H 1 8.22 0.005 . 1 . . . . . . . . 4950 1 231 . 1 1 33 33 SER HA H 1 4.34 0.005 . 1 . . . . . . . . 4950 1 232 . 1 1 33 33 SER HB2 H 1 3.88 0.005 . 1 . . . . . . . . 4950 1 233 . 1 1 33 33 SER HB3 H 1 3.83 0.005 . 1 . . . . . . . . 4950 1 234 . 1 1 34 34 ARG H H 1 8.34 0.005 . 1 . . . . . . . . 4950 1 235 . 1 1 34 34 ARG HA H 1 4.27 0.005 . 1 . . . . . . . . 4950 1 236 . 1 1 34 34 ARG HB2 H 1 1.83 0.005 . 1 . . . . . . . . 4950 1 237 . 1 1 34 34 ARG HB3 H 1 1.74 0.005 . 1 . . . . . . . . 4950 1 238 . 1 1 34 34 ARG HG2 H 1 1.60 0.005 . 1 . . . . . . . . 4950 1 239 . 1 1 34 34 ARG HG3 H 1 1.57 0.005 . 1 . . . . . . . . 4950 1 240 . 1 1 34 34 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 241 . 1 1 34 34 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 242 . 1 1 34 34 ARG HE H 1 7.23 0.005 . 1 . . . . . . . . 4950 1 243 . 1 1 34 34 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 244 . 1 1 34 34 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 245 . 1 1 34 34 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 246 . 1 1 34 34 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 247 . 1 1 35 35 ASP H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 248 . 1 1 35 35 ASP HA H 1 4.54 0.005 . 1 . . . . . . . . 4950 1 249 . 1 1 35 35 ASP HB2 H 1 2.72 0.005 . 1 . . . . . . . . 4950 1 250 . 1 1 35 35 ASP HB3 H 1 2.59 0.005 . 1 . . . . . . . . 4950 1 251 . 1 1 36 36 LEU H H 1 8.18 0.005 . 1 . . . . . . . . 4950 1 252 . 1 1 36 36 LEU HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 253 . 1 1 36 36 LEU HB2 H 1 1.65 0.005 . 1 . . . . . . . . 4950 1 254 . 1 1 36 36 LEU HB3 H 1 1.59 0.005 . 1 . . . . . . . . 4950 1 255 . 1 1 36 36 LEU HG H 1 1.63 0.005 . 1 . . . . . . . . 4950 1 256 . 1 1 36 36 LEU HD11 H 1 0.90 0.005 . 1 . . . . . . . . 4950 1 257 . 1 1 36 36 LEU HD12 H 1 0.90 0.005 . 1 . . . . . . . . 4950 1 258 . 1 1 36 36 LEU HD13 H 1 0.90 0.005 . 1 . . . . . . . . 4950 1 259 . 1 1 36 36 LEU HD21 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 260 . 1 1 36 36 LEU HD22 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 261 . 1 1 36 36 LEU HD23 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 262 . 1 1 37 37 GLU H H 1 8.21 0.005 . 1 . . . . . . . . 4950 1 263 . 1 1 37 37 GLU HA H 1 4.16 0.005 . 1 . . . . . . . . 4950 1 264 . 1 1 37 37 GLU HB2 H 1 1.96 0.005 . 1 . . . . . . . . 4950 1 265 . 1 1 37 37 GLU HB3 H 1 1.94 0.005 . 1 . . . . . . . . 4950 1 266 . 1 1 37 37 GLU HG2 H 1 2.28 0.005 . 1 . . . . . . . . 4950 1 267 . 1 1 37 37 GLU HG3 H 1 2.21 0.005 . 1 . . . . . . . . 4950 1 268 . 1 1 38 38 LYS H H 1 8.19 0.005 . 1 . . . . . . . . 4950 1 269 . 1 1 38 38 LYS HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 270 . 1 1 38 38 LYS HB2 H 1 1.74 0.005 . 1 . . . . . . . . 4950 1 271 . 1 1 38 38 LYS HB3 H 1 1.66 0.005 . 1 . . . . . . . . 4950 1 272 . 1 1 38 38 LYS HG2 H 1 1.32 0.01 . 1 . . . . . . . . 4950 1 273 . 1 1 38 38 LYS HG3 H 1 1.32 0.01 . 1 . . . . . . . . 4950 1 274 . 1 1 38 38 LYS HD2 H 1 1.61 0.01 . 1 . . . . . . . . 4950 1 275 . 1 1 38 38 LYS HD3 H 1 1.61 0.01 . 1 . . . . . . . . 4950 1 276 . 1 1 38 38 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 4950 1 277 . 1 1 38 38 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 4950 1 278 . 1 1 38 38 LYS HZ1 H 1 7.57 0.005 . 1 . . . . . . . . 4950 1 279 . 1 1 38 38 LYS HZ2 H 1 7.57 0.005 . 1 . . . . . . . . 4950 1 280 . 1 1 38 38 LYS HZ3 H 1 7.57 0.005 . 1 . . . . . . . . 4950 1 281 . 1 1 39 39 HIS H H 1 8.54 0.005 . 1 . . . . . . . . 4950 1 282 . 1 1 39 39 HIS HA H 1 4.68 0.005 . 1 . . . . . . . . 4950 1 283 . 1 1 39 39 HIS HB2 H 1 3.27 0.005 . 1 . . . . . . . . 4950 1 284 . 1 1 39 39 HIS HB3 H 1 3.14 0.005 . 1 . . . . . . . . 4950 1 285 . 1 1 39 39 HIS HD2 H 1 7.25 0.005 . 1 . . . . . . . . 4950 1 286 . 1 1 39 39 HIS HE1 H 1 8.55 0.005 . 1 . . . . . . . . 4950 1 287 . 1 1 40 40 GLY H H 1 8.49 0.005 . 1 . . . . . . . . 4950 1 288 . 1 1 40 40 GLY HA2 H 1 3.94 0.005 . 1 . . . . . . . . 4950 1 289 . 1 1 40 40 GLY HA3 H 1 3.90 0.005 . 1 . . . . . . . . 4950 1 290 . 1 1 41 41 ALA H H 1 8.27 0.005 . 1 . . . . . . . . 4950 1 291 . 1 1 41 41 ALA HA H 1 4.31 0.005 . 1 . . . . . . . . 4950 1 292 . 1 1 41 41 ALA HB1 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 293 . 1 1 41 41 ALA HB2 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 294 . 1 1 41 41 ALA HB3 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 295 . 1 1 42 42 ILE H H 1 8.34 0.005 . 1 . . . . . . . . 4950 1 296 . 1 1 42 42 ILE HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 297 . 1 1 42 42 ILE HB H 1 1.85 0.005 . 1 . . . . . . . . 4950 1 298 . 1 1 42 42 ILE HG12 H 1 1.47 0.005 . 1 . . . . . . . . 4950 1 299 . 1 1 42 42 ILE HG13 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 300 . 1 1 42 42 ILE HG21 H 1 0.88 0.005 . 1 . . . . . . . . 4950 1 301 . 1 1 42 42 ILE HG22 H 1 0.88 0.005 . 1 . . . . . . . . 4950 1 302 . 1 1 42 42 ILE HG23 H 1 0.88 0.005 . 1 . . . . . . . . 4950 1 303 . 1 1 42 42 ILE HD11 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 304 . 1 1 42 42 ILE HD12 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 305 . 1 1 42 42 ILE HD13 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 306 . 1 1 43 43 THR H H 1 8.35 0.005 . 1 . . . . . . . . 4950 1 307 . 1 1 43 43 THR HA H 1 4.39 0.005 . 1 . . . . . . . . 4950 1 308 . 1 1 43 43 THR HB H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 309 . 1 1 43 43 THR HG21 H 1 1.17 0.005 . 1 . . . . . . . . 4950 1 310 . 1 1 43 43 THR HG22 H 1 1.17 0.005 . 1 . . . . . . . . 4950 1 311 . 1 1 43 43 THR HG23 H 1 1.17 0.005 . 1 . . . . . . . . 4950 1 312 . 1 1 44 44 SER H H 1 8.43 0.005 . 1 . . . . . . . . 4950 1 313 . 1 1 44 44 SER HA H 1 4.47 0.005 . 1 . . . . . . . . 4950 1 314 . 1 1 44 44 SER HB2 H 1 3.89 0.005 . 1 . . . . . . . . 4950 1 315 . 1 1 44 44 SER HB3 H 1 3.83 0.005 . 1 . . . . . . . . 4950 1 316 . 1 1 45 45 SER H H 1 8.45 0.005 . 1 . . . . . . . . 4950 1 317 . 1 1 45 45 SER HA H 1 4.44 0.005 . 1 . . . . . . . . 4950 1 318 . 1 1 45 45 SER HB2 H 1 3.86 0.005 . 1 . . . . . . . . 4950 1 319 . 1 1 45 45 SER HB3 H 1 3.83 0.005 . 1 . . . . . . . . 4950 1 320 . 1 1 46 46 ASN H H 1 8.51 0.005 . 1 . . . . . . . . 4950 1 321 . 1 1 46 46 ASN HA H 1 4.77 0.005 . 1 . . . . . . . . 4950 1 322 . 1 1 46 46 ASN HB2 H 1 2.83 0.005 . 1 . . . . . . . . 4950 1 323 . 1 1 46 46 ASN HB3 H 1 2.76 0.005 . 1 . . . . . . . . 4950 1 324 . 1 1 46 46 ASN HD21 H 1 7.63 0.005 . 1 . . . . . . . . 4950 1 325 . 1 1 46 46 ASN HD22 H 1 6.94 0.005 . 1 . . . . . . . . 4950 1 326 . 1 1 47 47 THR H H 1 8.16 0.005 . 1 . . . . . . . . 4950 1 327 . 1 1 47 47 THR HA H 1 4.25 0.005 . 1 . . . . . . . . 4950 1 328 . 1 1 47 47 THR HB H 1 4.23 0.005 . 1 . . . . . . . . 4950 1 329 . 1 1 47 47 THR HG21 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 330 . 1 1 47 47 THR HG22 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 331 . 1 1 47 47 THR HG23 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 332 . 1 1 48 48 ALA H H 1 8.32 0.005 . 1 . . . . . . . . 4950 1 333 . 1 1 48 48 ALA HA H 1 4.25 0.005 . 1 . . . . . . . . 4950 1 334 . 1 1 48 48 ALA HB1 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 335 . 1 1 48 48 ALA HB2 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 336 . 1 1 48 48 ALA HB3 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 337 . 1 1 49 49 ALA H H 1 8.24 0.005 . 1 . . . . . . . . 4950 1 338 . 1 1 49 49 ALA HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 339 . 1 1 49 49 ALA HB1 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 340 . 1 1 49 49 ALA HB2 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 341 . 1 1 49 49 ALA HB3 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 342 . 1 1 50 50 ASN H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 343 . 1 1 50 50 ASN HA H 1 4.61 0.005 . 1 . . . . . . . . 4950 1 344 . 1 1 50 50 ASN HB2 H 1 2.79 0.005 . 1 . . . . . . . . 4950 1 345 . 1 1 50 50 ASN HB3 H 1 2.75 0.005 . 1 . . . . . . . . 4950 1 346 . 1 1 50 50 ASN HD21 H 1 7.63 0.005 . 1 . . . . . . . . 4950 1 347 . 1 1 50 50 ASN HD22 H 1 6.94 0.005 . 1 . . . . . . . . 4950 1 348 . 1 1 51 51 ASN H H 1 8.33 0.005 . 1 . . . . . . . . 4950 1 349 . 1 1 51 51 ASN HA H 1 4.63 0.005 . 1 . . . . . . . . 4950 1 350 . 1 1 51 51 ASN HB2 H 1 2.79 0.005 . 1 . . . . . . . . 4950 1 351 . 1 1 51 51 ASN HB3 H 1 2.75 0.005 . 1 . . . . . . . . 4950 1 352 . 1 1 51 51 ASN HD21 H 1 7.60 0.005 . 1 . . . . . . . . 4950 1 353 . 1 1 51 51 ASN HD22 H 1 6.92 0.005 . 1 . . . . . . . . 4950 1 354 . 1 1 52 52 ALA H H 1 8.21 0.005 . 1 . . . . . . . . 4950 1 355 . 1 1 52 52 ALA HA H 1 4.20 0.005 . 1 . . . . . . . . 4950 1 356 . 1 1 52 52 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 357 . 1 1 52 52 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 358 . 1 1 52 52 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 359 . 1 1 53 53 ALA H H 1 8.17 0.005 . 1 . . . . . . . . 4950 1 360 . 1 1 53 53 ALA HA H 1 4.17 0.005 . 1 . . . . . . . . 4950 1 361 . 1 1 53 53 ALA HB1 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 362 . 1 1 53 53 ALA HB2 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 363 . 1 1 53 53 ALA HB3 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 364 . 1 1 54 54 CYS H H 1 8.10 0.005 . 1 . . . . . . . . 4950 1 365 . 1 1 54 54 CYS HA H 1 4.25 0.005 . 1 . . . . . . . . 4950 1 366 . 1 1 54 54 CYS HB2 H 1 2.67 0.005 . 1 . . . . . . . . 4950 1 367 . 1 1 54 54 CYS HB3 H 1 2.63 0.005 . 1 . . . . . . . . 4950 1 368 . 1 1 55 55 ALA H H 1 8.30 0.005 . 1 . . . . . . . . 4950 1 369 . 1 1 55 55 ALA HA H 1 4.19 0.005 . 1 . . . . . . . . 4950 1 370 . 1 1 55 55 ALA HB1 H 1 1.27 0.005 . 1 . . . . . . . . 4950 1 371 . 1 1 55 55 ALA HB2 H 1 1.27 0.005 . 1 . . . . . . . . 4950 1 372 . 1 1 55 55 ALA HB3 H 1 1.27 0.005 . 1 . . . . . . . . 4950 1 373 . 1 1 56 56 TRP H H 1 7.82 0.005 . 1 . . . . . . . . 4950 1 374 . 1 1 56 56 TRP HA H 1 4.64 0.005 . 1 . . . . . . . . 4950 1 375 . 1 1 56 56 TRP HB2 H 1 3.26 0.01 . 1 . . . . . . . . 4950 1 376 . 1 1 56 56 TRP HB3 H 1 3.26 0.01 . 1 . . . . . . . . 4950 1 377 . 1 1 56 56 TRP HD1 H 1 7.20 0.005 . 1 . . . . . . . . 4950 1 378 . 1 1 56 56 TRP HE1 H 1 10.16 0.005 . 1 . . . . . . . . 4950 1 379 . 1 1 56 56 TRP HE3 H 1 7.64 0.005 . 1 . . . . . . . . 4950 1 380 . 1 1 56 56 TRP HZ2 H 1 7.47 0.005 . 1 . . . . . . . . 4950 1 381 . 1 1 56 56 TRP HZ3 H 1 7.12 0.005 . 1 . . . . . . . . 4950 1 382 . 1 1 56 56 TRP HH2 H 1 7.19 0.005 . 1 . . . . . . . . 4950 1 stop_ save_