data_19262 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19262 _Entry.Title ; NMR assignment and structure of a peptide derived from the membrane proximal external region of HIV-1 gp41 in the presence of hexafluoroisopropanol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-23 _Entry.Accession_date 2013-05-23 _Entry.Last_release_date 2014-01-21 _Entry.Original_release_date 2014-01-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Soraya Serrano . . . 19262 2 Nerea Huarte . . . 19262 3 Jose Nieva . L. . 19262 4 'M. Angeles' Jimenez . . . 19262 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19262 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 gp41 protein' . 19262 'neutralizing epitope' . 19262 peptide . 19262 'peptide vaccine' . 19262 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19262 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 19262 '1H chemical shifts' 222 19262 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-01-21 2013-05-23 original author . 19262 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19263 'peptide derived from the membrane proximal external region of HIV-1 gp41 in DPC' 19262 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19262 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure and immunogenicity of a peptide vaccine based on the membrane proximal external region of HIV-1 gp41' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Soraya Serrano . . . 19262 1 2 Aitziber Araujo . . . 19262 1 3 Beatriz Apellaniz . . . 19262 1 4 Igor 'de la Arada' . . . 19262 1 5 Nerea Huarte . . . 19262 1 6 Jose Arrondo . L.R. . 19262 1 7 'M. Angeles' Jimenez . . . 19262 1 8 Jose Nieva . L. . 19262 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19262 _Assembly.ID 1 _Assembly.Name MPERp _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MPERp-1 1 $MPERp A . yes native no no . . . 19262 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MPERp _Entity.Sf_category entity _Entity.Sf_framecode MPERp _Entity.Entry_ID 19262 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MPERp _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NEQELLELDKWASLWNWFNI TNWLWYIK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The sequence corresponds to residues 656-683 of HIV-1 Env protein (BH10 isolate)' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3656.148 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15605 . mper . . . . . 78.57 22 100.00 100.00 5.60e-05 . . . . 19262 1 2 no BMRB 18237 . entity . . . . . 100.00 59 100.00 100.00 1.60e-09 . . . . 19262 1 3 no BMRB 19215 . gp41-M-MAT . . . . . 100.00 59 100.00 100.00 1.60e-09 . . . . 19262 1 4 no BMRB 19263 . MPERp . . . . . 100.00 28 100.00 100.00 6.73e-09 . . . . 19262 1 5 no PDB 1JAU . "Nmr Solution Structure Of The Trp-Rich Peptide Of Hiv Gp41 Bound To Dpc Micelles" . . . . . 67.86 20 100.00 100.00 8.47e-03 . . . . 19262 1 6 no PDB 1JAV . "Average Nmr Solution Structure Of The Trp-Rich Peptide Of Hiv Gp41 Bound To Dpc Micelles" . . . . . 67.86 20 100.00 100.00 8.47e-03 . . . . 19262 1 7 no PDB 2LP7 . "Structure Of Gp41-m-mat, A Membrane Associated Mper Trimer From Hiv-1 Gp41." . . . . . 100.00 59 100.00 100.00 1.60e-09 . . . . 19262 1 8 no PDB 2M7W . "Independently Verified Structure Of Gp41-m-mat, A Membrane Associated Mper Trimer From Hiv-1 Gp41" . . . . . 100.00 59 100.00 100.00 1.60e-09 . . . . 19262 1 9 no PDB 2M8M . "Nmr Assignment And Structure Of A Peptide Derived From The Membrane Proximal External Region Of Hiv-1 Gp41 In The Presence Of H" . . . . . 100.00 28 100.00 100.00 6.73e-09 . . . . 19262 1 10 no PDB 2M8O . "Nmr Assignment And Structure Of A Peptide Derived From The Membrane Proximal External Region Of Hiv-1 Gp41 In Dpc" . . . . . 100.00 28 100.00 100.00 6.73e-09 . . . . 19262 1 11 no PDB 2PV6 . "Hiv-1 Gp41 Membrane Proximal Ectodomain Region Peptide In Dpc Micelle" . . . . . 78.57 22 100.00 100.00 5.60e-05 . . . . 19262 1 12 no PDB 2X7R . "Crystal Structure Of A Late Fusion Intermediate Of Hiv-1 Gp41" . . . . . 100.00 63 100.00 100.00 2.36e-09 . . . . 19262 1 13 no PDB 3D0L . "Crystal Structure Of The Hiv-1 Broadly Neutralizing Antibody 2f5 In Complex With The Gp41 Fp-Mper Hyb3k Construct 514gigalflgfl" . . . . . 57.14 35 100.00 100.00 7.82e-01 . . . . 19262 1 14 no PDB 3DRQ . "Crystal Structure Of The Hiv-1 Broadly Neutralizing Antibody 2f5 In Complex With The Gp41 Fp-Mper Hyb3k Construct 514gigalflgfl" . . . . . 57.14 35 100.00 100.00 7.82e-01 . . . . 19262 1 15 no PDB 3DRT . "Crystal Structure Of The Hiv-1 Broadly Neutralizing Antibody 2f5 In Complex With The Gp41 Scrambledfp-Mper Scrhyb3k Construct G" . . . . . 57.14 35 100.00 100.00 7.82e-01 . . . . 19262 1 16 no PDB 3EGS . "Crystal Structure Of The Hiv-1 Broadly Neutralizing Antibody 2f5 In Complex With The Gp41 Scrambledfp-Mper Scrhyb3k Construct G" . . . . . 57.14 35 100.00 100.00 7.82e-01 . . . . 19262 1 17 no PDB 3G9R . "Structure Of The Hiv-1 Gp41 Membrane-Proximal Ectodomain Region In A Putative Prefusion Conformation" . . . . . 78.57 42 100.00 100.00 1.66e-05 . . . . 19262 1 18 no PDB 3GWO . "Structure Of The C-terminal Domain Of A Putative Hiv-1 Gp41 Fusion Intermediate" . . . . . 100.00 54 100.00 100.00 3.62e-09 . . . . 19262 1 19 no PDB 3H00 . "Structure Of The C-terminal Domain Of A Putative Hiv-1 Gp41 Fusion Intermediate" . . . . . 67.86 39 100.00 100.00 7.12e-03 . . . . 19262 1 20 no PDB 3H01 . "Structure Of The C-terminal Domain Of A Putative Hiv-1 Gp41 Fusion Intermediate" . . . . . 96.43 54 100.00 100.00 1.78e-08 . . . . 19262 1 21 no PDB 3MNW . "Crystal Structure Of The Non-Neutralizing Hiv Antibody 13h11 Fab Fragment With A Gp41 Mper-Derived Peptide In A Helical Conform" . . . . . 57.14 21 100.00 100.00 2.55e+00 . . . . 19262 1 22 no DBJ BAA12995 . "Env [Human immunodeficiency virus 1]" . . . . . 100.00 856 100.00 100.00 5.68e-09 . . . . 19262 1 23 no DBJ BAA13003 . "Env [Human immunodeficiency virus 1]" . . . . . 100.00 856 100.00 100.00 5.96e-09 . . . . 19262 1 24 no DBJ BAD66665 . "envelope protein [Simian-Human immunodeficiency virus]" . . . . . 100.00 854 100.00 100.00 6.01e-09 . . . . 19262 1 25 no DBJ BAF34648 . "envelope polyprotein [HIV-1 vector pNL-DT5R]" . . . . . 100.00 854 100.00 100.00 6.19e-09 . . . . 19262 1 26 no DBJ BAH97413 . "Env [Human immunodeficiency virus 1]" . . . . . 100.00 858 100.00 100.00 6.38e-09 . . . . 19262 1 27 no EMBL CAA25903 . "unnamed protein product [Human immunodeficiency virus 1]" . . . . . 100.00 833 100.00 100.00 5.05e-09 . . . . 19262 1 28 no EMBL CAA77628 . "env polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 851 100.00 100.00 5.66e-09 . . . . 19262 1 29 no EMBL CAI79675 . "envelope glycoprotein [Human immunodeficiency virus 1]" . . . . . 60.71 143 100.00 100.00 3.50e-01 . . . . 19262 1 30 no EMBL CAI79676 . "envelope glycoprotein [Human immunodeficiency virus 1]" . . . . . 60.71 143 100.00 100.00 3.65e-01 . . . . 19262 1 31 no EMBL CAI79677 . "envelope glycoprotein [Human immunodeficiency virus 1]" . . . . . 60.71 143 100.00 100.00 3.69e-01 . . . . 19262 1 32 no GB AAA19136 . "gp41, partial [Human immunodeficiency virus 1]" . . . . . 64.29 34 100.00 100.00 3.47e-02 . . . . 19262 1 33 no GB AAA19137 . "gp41, partial [Human immunodeficiency virus 1]" . . . . . 64.29 34 100.00 100.00 3.40e-02 . . . . 19262 1 34 no GB AAA19138 . "gp41, partial [Human immunodeficiency virus 1]" . . . . . 64.29 49 100.00 100.00 5.38e-02 . . . . 19262 1 35 no GB AAA19139 . "gp41, partial [Human immunodeficiency virus 1]" . . . . . 64.29 49 100.00 100.00 5.43e-02 . . . . 19262 1 36 no GB AAA19148 . "gp41, partial [Human immunodeficiency virus 1]" . . . . . 64.29 34 100.00 100.00 3.62e-02 . . . . 19262 1 37 no PIR VCLJSC . "env polyprotein precursor - human immunodeficiency virus type 1 (isolate SC)" . . . . . 100.00 861 100.00 100.00 5.37e-09 . . . . 19262 1 38 no PRF 1102247A . "protein env-lor" . . . . . 100.00 863 100.00 100.00 5.81e-09 . . . . 19262 1 39 no REF NP_057856 . "Envelope surface glycoprotein gp160, precursor [Human immunodeficiency virus 1]" . . . . . 100.00 856 100.00 100.00 5.79e-09 . . . . 19262 1 40 no REF NP_579895 . "Envelope transmembrane glycoprotein gp41 [Human immunodeficiency virus 1]" . . . . . 100.00 345 100.00 100.00 3.54e-09 . . . . 19262 1 41 no SP P03375 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 100.00 856 100.00 100.00 5.85e-09 . . . . 19262 1 42 no SP P03377 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 100.00 861 100.00 100.00 5.64e-09 . . . . 19262 1 43 no SP P04578 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 100.00 856 100.00 100.00 5.79e-09 . . . . 19262 1 44 no SP P04582 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 100.00 851 100.00 100.00 5.77e-09 . . . . 19262 1 45 no SP P04624 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 100.00 856 100.00 100.00 5.79e-09 . . . . 19262 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 . ASN . 19262 1 2 . GLU . 19262 1 3 . GLN . 19262 1 4 . GLU . 19262 1 5 . LEU . 19262 1 6 . LEU . 19262 1 7 . GLU . 19262 1 8 . LEU . 19262 1 9 . ASP . 19262 1 10 . LYS . 19262 1 11 . TRP . 19262 1 12 . ALA . 19262 1 13 . SER . 19262 1 14 . LEU . 19262 1 15 . TRP . 19262 1 16 . ASN . 19262 1 17 . TRP . 19262 1 18 . PHE . 19262 1 19 . ASN . 19262 1 20 . ILE . 19262 1 21 . THR . 19262 1 22 . ASN . 19262 1 23 . TRP . 19262 1 24 . LEU . 19262 1 25 . TRP . 19262 1 26 . TYR . 19262 1 27 . ILE . 19262 1 28 . LYS . 19262 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 . ASN 1 1 19262 1 . GLU 2 2 19262 1 . GLN 3 3 19262 1 . GLU 4 4 19262 1 . LEU 5 5 19262 1 . LEU 6 6 19262 1 . GLU 7 7 19262 1 . LEU 8 8 19262 1 . ASP 9 9 19262 1 . LYS 10 10 19262 1 . TRP 11 11 19262 1 . ALA 12 12 19262 1 . SER 13 13 19262 1 . LEU 14 14 19262 1 . TRP 15 15 19262 1 . ASN 16 16 19262 1 . TRP 17 17 19262 1 . PHE 18 18 19262 1 . ASN 19 19 19262 1 . ILE 20 20 19262 1 . THR 21 21 19262 1 . ASN 22 22 19262 1 . TRP 23 23 19262 1 . LEU 24 24 19262 1 . TRP 25 25 19262 1 . TYR 26 26 19262 1 . ILE 27 27 19262 1 . LYS 28 28 19262 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 19262 _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 $MPERp . 11676 virus . HIV HIV . . Viruses . Lentivirus 'Human Immunodeficiency Virus 1' . . . . . . . . . . . . . . . . . . . . . 19262 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 19262 _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 $MPERp . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19262 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19262 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system hexafluoroisopropanol/water _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 MPERp 'natural abundance' . . 1 $MPERp . . 0.5 . . mM . . . . 19262 1 2 H2O 'natural abundance' . . . . . . 67.5 . . % . . . . 19262 1 3 D2O '[U-100% 2H]' . . . . . . 7.5 . . % . . . . 19262 1 4 hexafluoroisopropanol 'natural abundance' . . . . . . 25 . . % . . . . 19262 1 5 HEPES 'natural abundance' . . . . . . 2 . . mM . . . . 19262 1 6 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 19262 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19262 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 2 . mM 19262 1 pH 7.0 . pH 19262 1 pressure 1 . atm 19262 1 temperature 298 . K 19262 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19262 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19262 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19262 1 processing 19262 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19262 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19262 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19262 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19262 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19262 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19262 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19262 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19262 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19262 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19262 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19262 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19262 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 19262 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19262 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19262 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19262 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19262 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19262 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19262 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19262 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19262 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 19262 1 2 '2D 1H-1H TOCSY' . . . 19262 1 3 '2D 1H-1H NOESY' . . . 19262 1 4 '2D 1H-13C HSQC aliphatic' . . . 19262 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 ASN HB2 H 1 3.22 0.01 . 2 . . . A 1 ASN HB2 . 19262 1 2 . 1 1 1 1 ASN HB3 H 1 3.37 0.01 . 2 . . . A 1 ASN HB3 . 19262 1 3 . 1 1 1 1 ASN HD21 H 1 7.72 0.01 . 2 . . . A 1 ASN HD21 . 19262 1 4 . 1 1 1 1 ASN HD22 H 1 6.99 0.01 . 2 . . . A 1 ASN HD22 . 19262 1 5 . 1 1 2 2 GLU HA H 1 4.17 0.01 . 1 . . . A 2 GLU HA . 19262 1 6 . 1 1 2 2 GLU HB2 H 1 2.15 0.01 . 2 . . . A 2 GLU HB2 . 19262 1 7 . 1 1 2 2 GLU HB3 H 1 2.15 0.01 . 2 . . . A 2 GLU HB3 . 19262 1 8 . 1 1 2 2 GLU HG2 H 1 2.49 0.01 . 2 . . . A 2 GLU HG2 . 19262 1 9 . 1 1 2 2 GLU HG3 H 1 2.49 0.01 . 2 . . . A 2 GLU HG3 . 19262 1 10 . 1 1 3 3 GLN H H 1 8.34 0.01 . 1 . . . A 3 GLN H . 19262 1 11 . 1 1 3 3 GLN HA H 1 4.04 0.01 . 1 . . . A 3 GLN HA . 19262 1 12 . 1 1 3 3 GLN HB2 H 1 2.15 0.01 . 2 . . . A 3 GLN HB2 . 19262 1 13 . 1 1 3 3 GLN HB3 H 1 2.18 0.01 . 2 . . . A 3 GLN HB3 . 19262 1 14 . 1 1 3 3 GLN HG2 H 1 2.46 0.01 . 2 . . . A 3 GLN HG2 . 19262 1 15 . 1 1 3 3 GLN HG3 H 1 2.46 0.01 . 2 . . . A 3 GLN HG3 . 19262 1 16 . 1 1 4 4 GLU H H 1 8.09 0.01 . 1 . . . A 4 GLU H . 19262 1 17 . 1 1 4 4 GLU HA H 1 4.09 0.01 . 1 . . . A 4 GLU HA . 19262 1 18 . 1 1 4 4 GLU HB2 H 1 2.13 0.01 . 2 . . . A 4 GLU HB2 . 19262 1 19 . 1 1 4 4 GLU HB3 H 1 2.20 0.01 . 2 . . . A 4 GLU HB3 . 19262 1 20 . 1 1 4 4 GLU HG2 H 1 2.45 0.01 . 2 . . . A 4 GLU HG2 . 19262 1 21 . 1 1 4 4 GLU HG3 H 1 2.52 0.01 . 2 . . . A 4 GLU HG3 . 19262 1 22 . 1 1 5 5 LEU H H 1 7.56 0.01 . 1 . . . A 5 LEU H . 19262 1 23 . 1 1 5 5 LEU HA H 1 4.22 0.01 . 1 . . . A 5 LEU HA . 19262 1 24 . 1 1 5 5 LEU HB2 H 1 1.76 0.01 . 2 . . . A 5 LEU HB2 . 19262 1 25 . 1 1 5 5 LEU HB3 H 1 1.83 0.01 . 2 . . . A 5 LEU HB3 . 19262 1 26 . 1 1 5 5 LEU HG H 1 1.76 0.01 . 1 . . . A 5 LEU HG . 19262 1 27 . 1 1 5 5 LEU HD11 H 1 0.93 0.01 . 2 . . . A 5 LEU HD11 . 19262 1 28 . 1 1 5 5 LEU HD12 H 1 0.93 0.01 . 2 . . . A 5 LEU HD12 . 19262 1 29 . 1 1 5 5 LEU HD13 H 1 0.93 0.01 . 2 . . . A 5 LEU HD13 . 19262 1 30 . 1 1 5 5 LEU HD21 H 1 0.99 0.01 . 2 . . . A 5 LEU HD21 . 19262 1 31 . 1 1 5 5 LEU HD22 H 1 0.99 0.01 . 2 . . . A 5 LEU HD22 . 19262 1 32 . 1 1 5 5 LEU HD23 H 1 0.99 0.01 . 2 . . . A 5 LEU HD23 . 19262 1 33 . 1 1 5 5 LEU CD1 C 13 23.0 0.1 . 2 . . . A 5 LEU CD1 . 19262 1 34 . 1 1 5 5 LEU CD2 C 13 23.7 0.1 . 2 . . . A 5 LEU CD2 . 19262 1 35 . 1 1 6 6 LEU H H 1 7.91 0.01 . 1 . . . A 6 LEU H . 19262 1 36 . 1 1 6 6 LEU HA H 1 4.18 0.01 . 1 . . . A 6 LEU HA . 19262 1 37 . 1 1 6 6 LEU HB2 H 1 1.65 0.01 . 2 . . . A 6 LEU HB2 . 19262 1 38 . 1 1 6 6 LEU HB3 H 1 1.93 0.01 . 2 . . . A 6 LEU HB3 . 19262 1 39 . 1 1 6 6 LEU HG H 1 1.83 0.01 . 1 . . . A 6 LEU HG . 19262 1 40 . 1 1 6 6 LEU HD11 H 1 0.94 0.01 . 2 . . . A 6 LEU HD11 . 19262 1 41 . 1 1 6 6 LEU HD12 H 1 0.94 0.01 . 2 . . . A 6 LEU HD12 . 19262 1 42 . 1 1 6 6 LEU HD13 H 1 0.94 0.01 . 2 . . . A 6 LEU HD13 . 19262 1 43 . 1 1 6 6 LEU HD21 H 1 0.97 0.01 . 2 . . . A 6 LEU HD21 . 19262 1 44 . 1 1 6 6 LEU HD22 H 1 0.97 0.01 . 2 . . . A 6 LEU HD22 . 19262 1 45 . 1 1 6 6 LEU HD23 H 1 0.97 0.01 . 2 . . . A 6 LEU HD23 . 19262 1 46 . 1 1 6 6 LEU CD1 C 13 23.5 0.1 . 2 . . . A 6 LEU CD1 . 19262 1 47 . 1 1 6 6 LEU CD2 C 13 24.3 0.1 . 2 . . . A 6 LEU CD2 . 19262 1 48 . 1 1 7 7 GLU H H 1 7.92 0.01 . 1 . . . A 7 GLU H . 19262 1 49 . 1 1 7 7 GLU HA H 1 4.17 0.01 . 1 . . . A 7 GLU HA . 19262 1 50 . 1 1 7 7 GLU HB2 H 1 2.21 0.01 . 2 . . . A 7 GLU HB2 . 19262 1 51 . 1 1 7 7 GLU HB3 H 1 2.27 0.01 . 2 . . . A 7 GLU HB3 . 19262 1 52 . 1 1 7 7 GLU HG2 H 1 2.49 0.01 . 2 . . . A 7 GLU HG2 . 19262 1 53 . 1 1 7 7 GLU HG3 H 1 2.58 0.01 . 2 . . . A 7 GLU HG3 . 19262 1 54 . 1 1 8 8 LEU H H 1 8.17 0.01 . 1 . . . A 8 LEU H . 19262 1 55 . 1 1 8 8 LEU HA H 1 4.30 0.01 . 1 . . . A 8 LEU HA . 19262 1 56 . 1 1 8 8 LEU HB2 H 1 1.88 0.01 . 2 . . . A 8 LEU HB2 . 19262 1 57 . 1 1 8 8 LEU HB3 H 1 1.88 0.01 . 2 . . . A 8 LEU HB3 . 19262 1 58 . 1 1 8 8 LEU HG H 1 1.84 0.01 . 1 . . . A 8 LEU HG . 19262 1 59 . 1 1 8 8 LEU HD11 H 1 0.94 0.01 . 2 . . . A 8 LEU HD11 . 19262 1 60 . 1 1 8 8 LEU HD12 H 1 0.94 0.01 . 2 . . . A 8 LEU HD12 . 19262 1 61 . 1 1 8 8 LEU HD13 H 1 0.94 0.01 . 2 . . . A 8 LEU HD13 . 19262 1 62 . 1 1 8 8 LEU HD21 H 1 1.00 0.01 . 2 . . . A 8 LEU HD21 . 19262 1 63 . 1 1 8 8 LEU HD22 H 1 1.00 0.01 . 2 . . . A 8 LEU HD22 . 19262 1 64 . 1 1 8 8 LEU HD23 H 1 1.00 0.01 . 2 . . . A 8 LEU HD23 . 19262 1 65 . 1 1 8 8 LEU CD1 C 13 22.6 0.1 . 2 . . . A 8 LEU CD1 . 19262 1 66 . 1 1 8 8 LEU CD2 C 13 23.4 0.1 . 2 . . . A 8 LEU CD2 . 19262 1 67 . 1 1 9 9 ASP H H 1 8.48 0.01 . 1 . . . A 9 ASP H . 19262 1 68 . 1 1 9 9 ASP HA H 1 4.50 0.01 . 1 . . . A 9 ASP HA . 19262 1 69 . 1 1 9 9 ASP HB2 H 1 2.92 0.01 . 2 . . . A 9 ASP HB2 . 19262 1 70 . 1 1 9 9 ASP HB3 H 1 3.01 0.01 . 2 . . . A 9 ASP HB3 . 19262 1 71 . 1 1 10 10 LYS H H 1 8.17 0.01 . 1 . . . A 10 LYS H . 19262 1 72 . 1 1 10 10 LYS HA H 1 4.09 0.01 . 1 . . . A 10 LYS HA . 19262 1 73 . 1 1 10 10 LYS HB2 H 1 2.00 0.01 . 2 . . . A 10 LYS HB2 . 19262 1 74 . 1 1 10 10 LYS HB3 H 1 2.07 0.01 . 2 . . . A 10 LYS HB3 . 19262 1 75 . 1 1 10 10 LYS HG2 H 1 1.42 0.01 . 2 . . . A 10 LYS HG2 . 19262 1 76 . 1 1 10 10 LYS HG3 H 1 1.60 0.01 . 2 . . . A 10 LYS HG3 . 19262 1 77 . 1 1 10 10 LYS HD2 H 1 1.68 0.01 . 2 . . . A 10 LYS HD2 . 19262 1 78 . 1 1 10 10 LYS HD3 H 1 1.68 0.01 . 2 . . . A 10 LYS HD3 . 19262 1 79 . 1 1 10 10 LYS HE2 H 1 2.88 0.01 . 2 . . . A 10 LYS HE2 . 19262 1 80 . 1 1 10 10 LYS HE3 H 1 2.88 0.01 . 2 . . . A 10 LYS HE3 . 19262 1 81 . 1 1 10 10 LYS CE C 13 42.1 0.1 . 1 . . . A 10 LYS CE . 19262 1 82 . 1 1 11 11 TRP H H 1 8.33 0.01 . 1 . . . A 11 TRP H . 19262 1 83 . 1 1 11 11 TRP HA H 1 4.48 0.01 . 1 . . . A 11 TRP HA . 19262 1 84 . 1 1 11 11 TRP HB2 H 1 3.40 0.01 . 2 . . . A 11 TRP HB2 . 19262 1 85 . 1 1 11 11 TRP HB3 H 1 3.50 0.01 . 2 . . . A 11 TRP HB3 . 19262 1 86 . 1 1 11 11 TRP HD1 H 1 7.11 0.01 . 1 . . . A 11 TRP HD1 . 19262 1 87 . 1 1 11 11 TRP HE1 H 1 9.06 0.01 . 1 . . . A 11 TRP HE1 . 19262 1 88 . 1 1 11 11 TRP HE3 H 1 7.64 0.01 . 1 . . . A 11 TRP HE3 . 19262 1 89 . 1 1 11 11 TRP HZ2 H 1 7.11 0.01 . 1 . . . A 11 TRP HZ2 . 19262 1 90 . 1 1 11 11 TRP HZ3 H 1 7.04 0.01 . 1 . . . A 11 TRP HZ3 . 19262 1 91 . 1 1 11 11 TRP HH2 H 1 6.97 0.01 . 1 . . . A 11 TRP HH2 . 19262 1 92 . 1 1 12 12 ALA H H 1 9.12 0.01 . 1 . . . A 12 ALA H . 19262 1 93 . 1 1 12 12 ALA HA H 1 3.98 0.01 . 1 . . . A 12 ALA HA . 19262 1 94 . 1 1 12 12 ALA HB1 H 1 1.61 0.01 . 1 . . . A 12 ALA HB1 . 19262 1 95 . 1 1 12 12 ALA HB2 H 1 1.61 0.01 . 1 . . . A 12 ALA HB2 . 19262 1 96 . 1 1 12 12 ALA HB3 H 1 1.61 0.01 . 1 . . . A 12 ALA HB3 . 19262 1 97 . 1 1 12 12 ALA CB C 13 17.6 0.1 . 1 . . . A 12 ALA CB . 19262 1 98 . 1 1 13 13 SER H H 1 8.15 0.01 . 1 . . . A 13 SER H . 19262 1 99 . 1 1 13 13 SER HA H 1 4.32 0.01 . 1 . . . A 13 SER HA . 19262 1 100 . 1 1 14 14 LEU H H 1 7.99 0.01 . 1 . . . A 14 LEU H . 19262 1 101 . 1 1 14 14 LEU HA H 1 4.29 0.01 . 1 . . . A 14 LEU HA . 19262 1 102 . 1 1 14 14 LEU HB2 H 1 1.73 0.01 . 2 . . . A 14 LEU HB2 . 19262 1 103 . 1 1 14 14 LEU HB3 H 1 1.83 0.01 . 2 . . . A 14 LEU HB3 . 19262 1 104 . 1 1 14 14 LEU HG H 1 1.71 0.01 . 1 . . . A 14 LEU HG . 19262 1 105 . 1 1 14 14 LEU HD11 H 1 0.88 0.01 . 2 . . . A 14 LEU HD11 . 19262 1 106 . 1 1 14 14 LEU HD12 H 1 0.88 0.01 . 2 . . . A 14 LEU HD12 . 19262 1 107 . 1 1 14 14 LEU HD13 H 1 0.88 0.01 . 2 . . . A 14 LEU HD13 . 19262 1 108 . 1 1 14 14 LEU HD21 H 1 0.92 0.01 . 2 . . . A 14 LEU HD21 . 19262 1 109 . 1 1 14 14 LEU HD22 H 1 0.92 0.01 . 2 . . . A 14 LEU HD22 . 19262 1 110 . 1 1 14 14 LEU HD23 H 1 0.92 0.01 . 2 . . . A 14 LEU HD23 . 19262 1 111 . 1 1 14 14 LEU CD1 C 13 23.3 0.1 . 2 . . . A 14 LEU CD1 . 19262 1 112 . 1 1 14 14 LEU CD2 C 13 23.8 0.1 . 2 . . . A 14 LEU CD2 . 19262 1 113 . 1 1 15 15 TRP H H 1 8.62 0.01 . 1 . . . A 15 TRP H . 19262 1 114 . 1 1 15 15 TRP HA H 1 4.39 0.01 . 1 . . . A 15 TRP HA . 19262 1 115 . 1 1 15 15 TRP HB2 H 1 2.80 0.01 . 2 . . . A 15 TRP HB2 . 19262 1 116 . 1 1 15 15 TRP HB3 H 1 3.13 0.01 . 2 . . . A 15 TRP HB3 . 19262 1 117 . 1 1 15 15 TRP HD1 H 1 6.99 0.01 . 1 . . . A 15 TRP HD1 . 19262 1 118 . 1 1 15 15 TRP HE1 H 1 8.97 0.01 . 1 . . . A 15 TRP HE1 . 19262 1 119 . 1 1 15 15 TRP HE3 H 1 7.52 0.01 . 1 . . . A 15 TRP HE3 . 19262 1 120 . 1 1 15 15 TRP HZ2 H 1 7.44 0.01 . 1 . . . A 15 TRP HZ2 . 19262 1 121 . 1 1 15 15 TRP HZ3 H 1 7.06 0.01 . 1 . . . A 15 TRP HZ3 . 19262 1 122 . 1 1 15 15 TRP HH2 H 1 7.24 0.01 . 1 . . . A 15 TRP HH2 . 19262 1 123 . 1 1 16 16 ASN H H 1 8.46 0.01 . 1 . . . A 16 ASN H . 19262 1 124 . 1 1 16 16 ASN HA H 1 4.42 0.01 . 1 . . . A 16 ASN HA . 19262 1 125 . 1 1 16 16 ASN HB2 H 1 2.77 0.01 . 2 . . . A 16 ASN HB2 . 19262 1 126 . 1 1 16 16 ASN HB3 H 1 3.08 0.01 . 2 . . . A 16 ASN HB3 . 19262 1 127 . 1 1 16 16 ASN HD21 H 1 7.37 0.01 . 2 . . . A 16 ASN HD21 . 19262 1 128 . 1 1 16 16 ASN HD22 H 1 6.33 0.01 . 2 . . . A 16 ASN HD22 . 19262 1 129 . 1 1 17 17 TRP H H 1 8.30 0.01 . 1 . . . A 17 TRP H . 19262 1 130 . 1 1 17 17 TRP HA H 1 4.36 0.01 . 1 . . . A 17 TRP HA . 19262 1 131 . 1 1 17 17 TRP HB2 H 1 3.42 0.01 . 2 . . . A 17 TRP HB2 . 19262 1 132 . 1 1 17 17 TRP HB3 H 1 3.58 0.01 . 2 . . . A 17 TRP HB3 . 19262 1 133 . 1 1 17 17 TRP HD1 H 1 7.01 0.01 . 1 . . . A 17 TRP HD1 . 19262 1 134 . 1 1 17 17 TRP HE1 H 1 9.02 0.01 . 1 . . . A 17 TRP HE1 . 19262 1 135 . 1 1 17 17 TRP HE3 H 1 7.57 0.01 . 1 . . . A 17 TRP HE3 . 19262 1 136 . 1 1 17 17 TRP HZ2 H 1 7.37 0.01 . 1 . . . A 17 TRP HZ2 . 19262 1 137 . 1 1 17 17 TRP HZ3 H 1 7.07 0.01 . 1 . . . A 17 TRP HZ3 . 19262 1 138 . 1 1 17 17 TRP HH2 H 1 7.17 0.01 . 1 . . . A 17 TRP HH2 . 19262 1 139 . 1 1 18 18 PHE H H 1 9.14 0.01 . 1 . . . A 18 PHE H . 19262 1 140 . 1 1 18 18 PHE HA H 1 3.84 0.01 . 1 . . . A 18 PHE HA . 19262 1 141 . 1 1 18 18 PHE HB2 H 1 3.12 0.01 . 2 . . . A 18 PHE HB2 . 19262 1 142 . 1 1 18 18 PHE HB3 H 1 3.21 0.01 . 2 . . . A 18 PHE HB3 . 19262 1 143 . 1 1 18 18 PHE HD1 H 1 7.09 0.01 . 3 . . . A 18 PHE HD1 . 19262 1 144 . 1 1 18 18 PHE HD2 H 1 7.09 0.01 . 3 . . . A 18 PHE HD2 . 19262 1 145 . 1 1 18 18 PHE HE1 H 1 7.29 0.01 . 3 . . . A 18 PHE HE1 . 19262 1 146 . 1 1 18 18 PHE HE2 H 1 7.29 0.01 . 3 . . . A 18 PHE HE2 . 19262 1 147 . 1 1 19 19 ASN H H 1 7.99 0.01 . 1 . . . A 19 ASN H . 19262 1 148 . 1 1 19 19 ASN HA H 1 4.20 0.01 . 1 . . . A 19 ASN HA . 19262 1 149 . 1 1 19 19 ASN HB2 H 1 2.39 0.01 . 2 . . . A 19 ASN HB2 . 19262 1 150 . 1 1 19 19 ASN HB3 H 1 2.66 0.01 . 2 . . . A 19 ASN HB3 . 19262 1 151 . 1 1 20 20 ILE H H 1 8.45 0.01 . 1 . . . A 20 ILE H . 19262 1 152 . 1 1 20 20 ILE HA H 1 3.83 0.01 . 1 . . . A 20 ILE HA . 19262 1 153 . 1 1 20 20 ILE HB H 1 1.82 0.01 . 1 . . . A 20 ILE HB . 19262 1 154 . 1 1 20 20 ILE HG12 H 1 1.14 0.01 . 2 . . . A 20 ILE HG12 . 19262 1 155 . 1 1 20 20 ILE HG13 H 1 1.70 0.01 . 2 . . . A 20 ILE HG13 . 19262 1 156 . 1 1 20 20 ILE HG21 H 1 0.93 0.01 . 1 . . . A 20 ILE HG21 . 19262 1 157 . 1 1 20 20 ILE HG22 H 1 0.93 0.01 . 1 . . . A 20 ILE HG22 . 19262 1 158 . 1 1 20 20 ILE HG23 H 1 0.93 0.01 . 1 . . . A 20 ILE HG23 . 19262 1 159 . 1 1 20 20 ILE HD11 H 1 0.85 0.01 . 1 . . . A 20 ILE HD11 . 19262 1 160 . 1 1 20 20 ILE HD12 H 1 0.85 0.01 . 1 . . . A 20 ILE HD12 . 19262 1 161 . 1 1 20 20 ILE HD13 H 1 0.85 0.01 . 1 . . . A 20 ILE HD13 . 19262 1 162 . 1 1 20 20 ILE CG2 C 13 16.6 0.1 . 1 . . . A 20 ILE CG2 . 19262 1 163 . 1 1 20 20 ILE CD1 C 13 12.4 0.1 . 1 . . . A 20 ILE CD1 . 19262 1 164 . 1 1 21 21 THR H H 1 7.98 0.01 . 1 . . . A 21 THR H . 19262 1 165 . 1 1 21 21 THR HA H 1 3.73 0.01 . 1 . . . A 21 THR HA . 19262 1 166 . 1 1 21 21 THR HB H 1 3.71 0.01 . 1 . . . A 21 THR HB . 19262 1 167 . 1 1 21 21 THR HG21 H 1 0.70 0.01 . 1 . . . A 21 THR HG21 . 19262 1 168 . 1 1 21 21 THR HG22 H 1 0.70 0.01 . 1 . . . A 21 THR HG22 . 19262 1 169 . 1 1 21 21 THR HG23 H 1 0.70 0.01 . 1 . . . A 21 THR HG23 . 19262 1 170 . 1 1 21 21 THR CG2 C 13 20.4 0.1 . 1 . . . A 21 THR CG2 . 19262 1 171 . 1 1 22 22 ASN H H 1 7.62 0.01 . 1 . . . A 22 ASN H . 19262 1 172 . 1 1 22 22 ASN HA H 1 4.44 0.01 . 1 . . . A 22 ASN HA . 19262 1 173 . 1 1 22 22 ASN HB2 H 1 2.47 0.01 . 2 . . . A 22 ASN HB2 . 19262 1 174 . 1 1 22 22 ASN HB3 H 1 2.65 0.01 . 2 . . . A 22 ASN HB3 . 19262 1 175 . 1 1 22 22 ASN HD21 H 1 6.73 0.01 . 2 . . . A 22 ASN HD21 . 19262 1 176 . 1 1 22 22 ASN HD22 H 1 5.33 0.01 . 2 . . . A 22 ASN HD22 . 19262 1 177 . 1 1 23 23 TRP H H 1 7.99 0.01 . 1 . . . A 23 TRP H . 19262 1 178 . 1 1 23 23 TRP HB2 H 1 3.34 0.01 . 2 . . . A 23 TRP HB2 . 19262 1 179 . 1 1 23 23 TRP HB3 H 1 3.52 0.01 . 2 . . . A 23 TRP HB3 . 19262 1 180 . 1 1 23 23 TRP HD1 H 1 7.09 0.01 . 1 . . . A 23 TRP HD1 . 19262 1 181 . 1 1 23 23 TRP HE1 H 1 9.09 0.01 . 1 . . . A 23 TRP HE1 . 19262 1 182 . 1 1 23 23 TRP HE3 H 1 7.57 0.01 . 1 . . . A 23 TRP HE3 . 19262 1 183 . 1 1 23 23 TRP HZ2 H 1 7.37 0.01 . 1 . . . A 23 TRP HZ2 . 19262 1 184 . 1 1 23 23 TRP HZ3 H 1 7.01 0.01 . 1 . . . A 23 TRP HZ3 . 19262 1 185 . 1 1 23 23 TRP HH2 H 1 7.17 0.01 . 1 . . . A 23 TRP HH2 . 19262 1 186 . 1 1 24 24 LEU H H 1 8.46 0.01 . 1 . . . A 24 LEU H . 19262 1 187 . 1 1 24 24 LEU HA H 1 3.87 0.01 . 1 . . . A 24 LEU HA . 19262 1 188 . 1 1 24 24 LEU HB2 H 1 1.40 0.01 . 2 . . . A 24 LEU HB2 . 19262 1 189 . 1 1 24 24 LEU HB3 H 1 1.84 0.01 . 2 . . . A 24 LEU HB3 . 19262 1 190 . 1 1 24 24 LEU HG H 1 1.84 0.01 . 1 . . . A 24 LEU HG . 19262 1 191 . 1 1 24 24 LEU HD11 H 1 0.84 0.01 . 2 . . . A 24 LEU HD11 . 19262 1 192 . 1 1 24 24 LEU HD12 H 1 0.84 0.01 . 2 . . . A 24 LEU HD12 . 19262 1 193 . 1 1 24 24 LEU HD13 H 1 0.84 0.01 . 2 . . . A 24 LEU HD13 . 19262 1 194 . 1 1 24 24 LEU HD21 H 1 0.86 0.01 . 2 . . . A 24 LEU HD21 . 19262 1 195 . 1 1 24 24 LEU HD22 H 1 0.86 0.01 . 2 . . . A 24 LEU HD22 . 19262 1 196 . 1 1 24 24 LEU HD23 H 1 0.86 0.01 . 2 . . . A 24 LEU HD23 . 19262 1 197 . 1 1 24 24 LEU CD1 C 13 22.4 0.1 . 2 . . . A 24 LEU CD1 . 19262 1 198 . 1 1 24 24 LEU CD2 C 13 24.4 0.1 . 2 . . . A 24 LEU CD2 . 19262 1 199 . 1 1 25 25 TRP H H 1 8.11 0.01 . 1 . . . A 25 TRP H . 19262 1 200 . 1 1 25 25 TRP HA H 1 4.20 0.01 . 1 . . . A 25 TRP HA . 19262 1 201 . 1 1 25 25 TRP HB2 H 1 3.27 0.01 . 2 . . . A 25 TRP HB2 . 19262 1 202 . 1 1 25 25 TRP HB3 H 1 3.32 0.01 . 2 . . . A 25 TRP HB3 . 19262 1 203 . 1 1 25 25 TRP HD1 H 1 6.96 0.01 . 1 . . . A 25 TRP HD1 . 19262 1 204 . 1 1 25 25 TRP HE1 H 1 9.41 0.01 . 1 . . . A 25 TRP HE1 . 19262 1 205 . 1 1 25 25 TRP HE3 H 1 7.49 0.01 . 1 . . . A 25 TRP HE3 . 19262 1 206 . 1 1 25 25 TRP HZ2 H 1 7.42 0.01 . 1 . . . A 25 TRP HZ2 . 19262 1 207 . 1 1 25 25 TRP HZ3 H 1 7.11 0.01 . 1 . . . A 25 TRP HZ3 . 19262 1 208 . 1 1 25 25 TRP HH2 H 1 7.22 0.01 . 1 . . . A 25 TRP HH2 . 19262 1 209 . 1 1 26 26 TYR H H 1 7.84 0.01 . 1 . . . A 26 TYR H . 19262 1 210 . 1 1 26 26 TYR HA H 1 4.09 0.01 . 1 . . . A 26 TYR HA . 19262 1 211 . 1 1 26 26 TYR HB2 H 1 3.00 0.01 . 2 . . . A 26 TYR HB2 . 19262 1 212 . 1 1 26 26 TYR HB3 H 1 3.11 0.01 . 2 . . . A 26 TYR HB3 . 19262 1 213 . 1 1 26 26 TYR HD1 H 1 7.06 0.01 . 3 . . . A 26 TYR HD1 . 19262 1 214 . 1 1 26 26 TYR HD2 H 1 7.06 0.01 . 3 . . . A 26 TYR HD2 . 19262 1 215 . 1 1 26 26 TYR HE1 H 1 6.85 0.01 . 3 . . . A 26 TYR HE1 . 19262 1 216 . 1 1 26 26 TYR HE2 H 1 6.85 0.01 . 3 . . . A 26 TYR HE2 . 19262 1 217 . 1 1 27 27 ILE H H 1 8.11 0.01 . 1 . . . A 27 ILE H . 19262 1 218 . 1 1 27 27 ILE HA H 1 3.73 0.01 . 1 . . . A 27 ILE HA . 19262 1 219 . 1 1 27 27 ILE HB H 1 1.70 0.01 . 1 . . . A 27 ILE HB . 19262 1 220 . 1 1 27 27 ILE HG12 H 1 1.09 0.01 . 2 . . . A 27 ILE HG12 . 19262 1 221 . 1 1 27 27 ILE HG13 H 1 1.23 0.01 . 2 . . . A 27 ILE HG13 . 19262 1 222 . 1 1 27 27 ILE HG21 H 1 0.66 0.01 . 1 . . . A 27 ILE HG21 . 19262 1 223 . 1 1 27 27 ILE HG22 H 1 0.66 0.01 . 1 . . . A 27 ILE HG22 . 19262 1 224 . 1 1 27 27 ILE HG23 H 1 0.66 0.01 . 1 . . . A 27 ILE HG23 . 19262 1 225 . 1 1 27 27 ILE HD11 H 1 0.65 0.01 . 1 . . . A 27 ILE HD11 . 19262 1 226 . 1 1 27 27 ILE HD12 H 1 0.65 0.01 . 1 . . . A 27 ILE HD12 . 19262 1 227 . 1 1 27 27 ILE HD13 H 1 0.65 0.01 . 1 . . . A 27 ILE HD13 . 19262 1 228 . 1 1 27 27 ILE CG2 C 13 17.0 0.1 . 1 . . . A 27 ILE CG2 . 19262 1 229 . 1 1 27 27 ILE CD1 C 13 11.8 0.1 . 1 . . . A 27 ILE CD1 . 19262 1 230 . 1 1 28 28 LYS H H 1 8.00 0.01 . 1 . . . A 28 LYS H . 19262 1 231 . 1 1 28 28 LYS HA H 1 4.03 0.01 . 1 . . . A 28 LYS HA . 19262 1 232 . 1 1 28 28 LYS HB2 H 1 1.78 0.01 . 2 . . . A 28 LYS HB2 . 19262 1 233 . 1 1 28 28 LYS HB3 H 1 1.78 0.01 . 2 . . . A 28 LYS HB3 . 19262 1 234 . 1 1 28 28 LYS HG2 H 1 1.39 0.01 . 2 . . . A 28 LYS HG2 . 19262 1 235 . 1 1 28 28 LYS HG3 H 1 1.39 0.01 . 2 . . . A 28 LYS HG3 . 19262 1 236 . 1 1 28 28 LYS HD2 H 1 1.57 0.01 . 2 . . . A 28 LYS HD2 . 19262 1 237 . 1 1 28 28 LYS HD3 H 1 1.57 0.01 . 2 . . . A 28 LYS HD3 . 19262 1 238 . 1 1 28 28 LYS HE2 H 1 2.84 0.01 . 2 . . . A 28 LYS HE2 . 19262 1 239 . 1 1 28 28 LYS HE3 H 1 2.84 0.01 . 2 . . . A 28 LYS HE3 . 19262 1 240 . 1 1 28 28 LYS CE C 13 42.0 0.1 . 1 . . . A 28 LYS CE . 19262 1 stop_ save_