data_34133 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34133 _Entry.Title ; NMR assignment and structure of a peptide derived from the fusion peptide of HIV-1 gp41 in the presence of dodecylphosphocholine micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-08 _Entry.Accession_date 2017-05-08 _Entry.Last_release_date 2017-05-31 _Entry.Original_release_date 2017-05-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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.ORCID _Entry_author.Entry_ID 1 M. Jimenez M. A. . . 34133 2 S. Serrano S. . . . 34133 3 J. Nieva J. L. . . 34133 4 N. Huarte N. . . . 34133 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Envelope glycoprotein gp41' . 34133 'STRUCTURE FROM CYANA 2.1' . 34133 'fusion peptide' . 34133 'viral protein' . 34133 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34133 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 97 34133 '15N chemical shifts' 28 34133 '1H chemical shifts' 254 34133 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 . . 2017-11-28 . original BMRB . 34133 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5NWV 'BMRB Entry Tracking System' 34133 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34133 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.7b00745 _Citation.PubMed_ID 28930470 _Citation.Full_citation . _Citation.Title ; Structure-Related Roles for the Conservation of the HIV-1 Fusion Peptide Sequence Revealed by Nuclear Magnetic Resonance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD 0353 _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 5503 _Citation.Page_last 5511 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Serrano S. . . . 34133 1 2 N. Huarte N. . . . 34133 1 3 E. Rujas E. . . . 34133 1 4 D. Andreu D. . . . 34133 1 5 J. Nieva J. L. . . 34133 1 6 M. Jimenez M. A. . . 34133 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34133 _Assembly.ID 1 _Assembly.Name scrFP-tag,Gp41 _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 . _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 entity_1 1 $entity_1 A A yes . . . . . . 34133 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34133 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GIGAFGLLGFLAAGSKKXKN EQELLELDKWASLWN ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3822.411 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Residues 1-4 and 12-15 are derived from gp41 fusion peptide and correspond to residues 514-517 and 525-528 of gp41. Residues 5-11 are residues 518-524 of gp41 in a scrambled order. Residues 19-35 are derived from gp41 MPER region and correspond to residues 655-671 of gp41. Residues 16-18 are the linker sequence. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 34133 1 2 . ILE . 34133 1 3 . GLY . 34133 1 4 . ALA . 34133 1 5 . PHE . 34133 1 6 . GLY . 34133 1 7 . LEU . 34133 1 8 . LEU . 34133 1 9 . GLY . 34133 1 10 . PHE . 34133 1 11 . LEU . 34133 1 12 . ALA . 34133 1 13 . ALA . 34133 1 14 . GLY . 34133 1 15 . SER . 34133 1 16 . LYS . 34133 1 17 . LYS . 34133 1 18 . ACA . 34133 1 19 . LYS . 34133 1 20 . ASN . 34133 1 21 . GLU . 34133 1 22 . GLN . 34133 1 23 . GLU . 34133 1 24 . LEU . 34133 1 25 . LEU . 34133 1 26 . GLU . 34133 1 27 . LEU . 34133 1 28 . ASP . 34133 1 29 . LYS . 34133 1 30 . TRP . 34133 1 31 . ALA . 34133 1 32 . SER . 34133 1 33 . LEU . 34133 1 34 . TRP . 34133 1 35 . ASN . 34133 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 34133 1 . ILE 2 2 34133 1 . GLY 3 3 34133 1 . ALA 4 4 34133 1 . PHE 5 5 34133 1 . GLY 6 6 34133 1 . LEU 7 7 34133 1 . LEU 8 8 34133 1 . GLY 9 9 34133 1 . PHE 10 10 34133 1 . LEU 11 11 34133 1 . ALA 12 12 34133 1 . ALA 13 13 34133 1 . GLY 14 14 34133 1 . SER 15 15 34133 1 . LYS 16 16 34133 1 . LYS 17 17 34133 1 . ACA 18 18 34133 1 . LYS 19 19 34133 1 . ASN 20 20 34133 1 . GLU 21 21 34133 1 . GLN 22 22 34133 1 . GLU 23 23 34133 1 . LEU 24 24 34133 1 . LEU 25 25 34133 1 . GLU 26 26 34133 1 . LEU 27 27 34133 1 . ASP 28 28 34133 1 . LYS 29 29 34133 1 . TRP 30 30 34133 1 . ALA 31 31 34133 1 . SER 32 32 34133 1 . LEU 33 33 34133 1 . TRP 34 34 34133 1 . ASN 35 35 34133 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 34133 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 11676 organism . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 34133 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 34133 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34133 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACA _Chem_comp.Entry_ID 34133 _Chem_comp.ID ACA _Chem_comp.Provenance PDB _Chem_comp.Name '6-AMINOHEXANOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code ACA _Chem_comp.PDB_code ACA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-04-18 _Chem_comp.Modified_date 2013-04-18 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AHA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACA _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) _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 'AMINOCAPROIC ACID' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 3KIV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 C(CCC(=O)O)CCN SMILES 'OpenEye OEToolkits' 1.5.0 34133 ACA C(CCC(=O)O)CCN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34133 ACA InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) InChI InChI 1.03 34133 ACA NCCCCCC(O)=O SMILES CACTVS 3.341 34133 ACA NCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 34133 ACA O=C(O)CCCCCN SMILES ACDLabs 10.04 34133 ACA SLXKOJJOQWFEFD-UHFFFAOYSA-N InChIKey InChI 1.03 34133 ACA 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 '6-aminohexanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34133 ACA '6-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34133 ACA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 8.205 . 11.981 . 4.040 . -0.069 0.002 -2.763 1 . 34133 ACA O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 7.765 . 12.613 . 3.021 . -1.276 -0.016 -2.714 2 . 34133 ACA O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . 8.233 . 10.745 . 4.247 . 0.553 0.016 -3.952 3 . 34133 ACA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 8.892 . 12.902 . 5.080 . 0.736 0.009 -1.490 4 . 34133 ACA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 9.542 . 14.069 . 4.264 . -0.210 -0.008 -0.288 5 . 34133 ACA C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 10.072 . 15.150 . 5.241 . 0.607 -0.001 1.004 6 . 34133 ACA C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 10.785 . 14.570 . 6.432 . -0.338 -0.020 2.207 7 . 34133 ACA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 10.969 . 15.276 . 7.694 . 0.479 -0.012 3.500 8 . 34133 ACA N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 12.019 . 14.780 . 8.656 . -0.428 -0.030 4.654 9 . 34133 ACA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no yes . . . . 8.560 . 10.274 . 5.004 . 0.036 0.011 -4.769 10 . 34133 ACA H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 8.205 . 13.252 . 5.885 . 1.351 0.909 -1.454 11 . 34133 ACA H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 9.613 . 12.366 . 5.740 . 1.377 -0.870 -1.461 12 . 34133 ACA H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 10.333 . 13.706 . 3.567 . -0.825 -0.908 -0.323 13 . 34133 ACA H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 8.843 . 14.492 . 3.505 . -0.851 0.871 -0.317 14 . 34133 ACA H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 10.720 . 15.883 . 4.708 . 1.222 0.897 1.040 15 . 34133 ACA H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 9.250 . 15.832 . 5.562 . 1.249 -0.881 1.033 16 . 34133 ACA H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 10.290 . 13.599 . 6.668 . -0.953 -0.919 2.171 17 . 34133 ACA H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 11.795 . 14.250 . 6.085 . -0.980 0.860 2.178 18 . 34133 ACA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 11.156 . 16.354 . 7.480 . 1.094 0.886 3.535 19 . 34133 ACA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 9.989 . 15.327 . 8.224 . 1.121 -0.893 3.529 20 . 34133 ACA HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 no no . . . . 12.147 . 15.274 . 9.539 . 0.151 -0.024 5.479 21 . 34133 ACA HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 no yes . . . . 12.915 . 14.732 . 8.170 . -0.927 0.846 4.644 22 . 34133 ACA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 34133 ACA 2 . SING C1 O2 no N 2 . 34133 ACA 3 . SING C1 C2 no N 3 . 34133 ACA 4 . SING O2 HO2 no N 4 . 34133 ACA 5 . SING C2 C3 no N 5 . 34133 ACA 6 . SING C2 H21 no N 6 . 34133 ACA 7 . SING C2 H22 no N 7 . 34133 ACA 8 . SING C3 C4 no N 8 . 34133 ACA 9 . SING C3 H31 no N 9 . 34133 ACA 10 . SING C3 H32 no N 10 . 34133 ACA 11 . SING C4 C5 no N 11 . 34133 ACA 12 . SING C4 H41 no N 12 . 34133 ACA 13 . SING C4 H42 no N 13 . 34133 ACA 14 . SING C5 C6 no N 14 . 34133 ACA 15 . SING C5 H51 no N 15 . 34133 ACA 16 . SING C5 H52 no N 16 . 34133 ACA 17 . SING C6 N6 no N 17 . 34133 ACA 18 . SING C6 H61 no N 18 . 34133 ACA 19 . SING C6 H62 no N 19 . 34133 ACA 20 . SING N6 HN61 no N 20 . 34133 ACA 21 . SING N6 HN62 no N 21 . 34133 ACA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34133 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.6 mM scrFP-tag, 25 % [U-98% 2H] HFIP, 7.5 % H2O, 67.5 % [U-99% 2H] D2O, 2 mM HEPES, 0.1 mM DSS, hexafluoroisopropanol/water. ; _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 D2O '[U-99% 2H]' . . . . . . 67.5 . . % . . . . 34133 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 34133 1 3 H2O 'natural abundance' . . . . . . 7.5 . . % . . . . 34133 1 4 HEPES 'natural abundance' . . . . . . 2 . . mM . . . . 34133 1 5 HFIP '[U-98% 2H]' . . . . . . 25 . . % . . . . 34133 1 6 scrFP-tag 'natural abundance' . . 1 $entity_1 . . 0.6 . . mM 0.1 . . . 34133 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 34133 _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 34133 1 pH 6.8 . pH* 34133 1 pressure 1 . atm 34133 1 temperature 298 . K 34133 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34133 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34133 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34133 1 'structure calculation' 34133 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34133 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34133 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34133 2 'peak picking' 34133 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34133 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34133 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34133 3 processing 34133 3 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 34133 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a cryoprobe' _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 34133 _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 Avance . 600 . . . 34133 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 34133 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34133 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34133 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34133 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34133 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34133 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34133 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34133 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34133 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34133 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34133 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 34133 1 2 '2D 1H-1H TOCSY' . . . 34133 1 3 '2D 1H-1H NOESY' . . . 34133 1 4 '2D 1H-13C HSQC aliphatic' . . . 34133 1 5 '2D 1H-15N HSQC' . . . 34133 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.Ambiguity_set_ID _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 3.895 0.002 . 2 . . . . A 1 GLY HA2 . 34133 1 2 . 1 1 1 1 GLY HA3 H 1 3.835 0.001 . 2 . . . . A 1 GLY HA3 . 34133 1 3 . 1 1 1 1 GLY CA C 13 43.609 0.007 . 1 . . . . A 1 GLY CA . 34133 1 4 . 1 1 2 2 ILE H H 1 8.173 0.003 . 1 . . . . A 2 ILE H . 34133 1 5 . 1 1 2 2 ILE HA H 1 4.261 0.002 . 1 . . . . A 2 ILE HA . 34133 1 6 . 1 1 2 2 ILE HB H 1 1.928 0.003 . 1 . . . . A 2 ILE HB . 34133 1 7 . 1 1 2 2 ILE HG12 H 1 1.254 0.002 . 2 . . . . A 2 ILE HG12 . 34133 1 8 . 1 1 2 2 ILE HG13 H 1 1.539 0.003 . 2 . . . . A 2 ILE HG13 . 34133 1 9 . 1 1 2 2 ILE HG21 H 1 0.988 0.001 . 1 . . . . A 2 ILE HG21 . 34133 1 10 . 1 1 2 2 ILE HG22 H 1 0.988 0.001 . 1 . . . . A 2 ILE HG22 . 34133 1 11 . 1 1 2 2 ILE HG23 H 1 0.988 0.001 . 1 . . . . A 2 ILE HG23 . 34133 1 12 . 1 1 2 2 ILE HD11 H 1 0.922 0.005 . 1 . . . . A 2 ILE HD11 . 34133 1 13 . 1 1 2 2 ILE HD12 H 1 0.922 0.005 . 1 . . . . A 2 ILE HD12 . 34133 1 14 . 1 1 2 2 ILE HD13 H 1 0.922 0.005 . 1 . . . . A 2 ILE HD13 . 34133 1 15 . 1 1 2 2 ILE CA C 13 62.238 0.000 . 1 . . . . A 2 ILE CA . 34133 1 16 . 1 1 2 2 ILE CB C 13 39.295 0.000 . 1 . . . . A 2 ILE CB . 34133 1 17 . 1 1 2 2 ILE CG1 C 13 27.419 0.018 . 1 . . . . A 2 ILE CG1 . 34133 1 18 . 1 1 2 2 ILE CG2 C 13 16.967 0.000 . 1 . . . . A 2 ILE CG2 . 34133 1 19 . 1 1 2 2 ILE CD1 C 13 12.669 0.000 . 1 . . . . A 2 ILE CD1 . 34133 1 20 . 1 1 3 3 GLY H H 1 8.088 0.003 . 1 . . . . A 3 GLY H . 34133 1 21 . 1 1 3 3 GLY HA2 H 1 3.896 0.002 . 2 . . . . A 3 GLY HA2 . 34133 1 22 . 1 1 3 3 GLY HA3 H 1 3.950 0.005 . 2 . . . . A 3 GLY HA3 . 34133 1 23 . 1 1 3 3 GLY CA C 13 45.784 0.005 . 1 . . . . A 3 GLY CA . 34133 1 24 . 1 1 3 3 GLY N N 15 110.274 0.000 . 1 . . . . A 3 GLY N . 34133 1 25 . 1 1 4 4 ALA H H 1 7.800 0.002 . 1 . . . . A 4 ALA H . 34133 1 26 . 1 1 4 4 ALA HA H 1 4.192 0.003 . 1 . . . . A 4 ALA HA . 34133 1 27 . 1 1 4 4 ALA HB1 H 1 1.354 0.002 . 1 . . . . A 4 ALA HB1 . 34133 1 28 . 1 1 4 4 ALA HB2 H 1 1.354 0.002 . 1 . . . . A 4 ALA HB2 . 34133 1 29 . 1 1 4 4 ALA HB3 H 1 1.354 0.002 . 1 . . . . A 4 ALA HB3 . 34133 1 30 . 1 1 4 4 ALA CA C 13 54.157 0.000 . 1 . . . . A 4 ALA CA . 34133 1 31 . 1 1 4 4 ALA CB C 13 18.017 0.000 . 1 . . . . A 4 ALA CB . 34133 1 32 . 1 1 5 5 PHE H H 1 7.698 0.002 . 1 . . . . A 5 PHE H . 34133 1 33 . 1 1 5 5 PHE HA H 1 4.418 0.004 . 1 . . . . A 5 PHE HA . 34133 1 34 . 1 1 5 5 PHE HB2 H 1 3.135 0.004 . 2 . . . . A 5 PHE HB2 . 34133 1 35 . 1 1 5 5 PHE HB3 H 1 3.190 0.007 . 2 . . . . A 5 PHE HB3 . 34133 1 36 . 1 1 5 5 PHE HD1 H 1 7.238 0.003 . 1 . . . . A 5 PHE HD1 . 34133 1 37 . 1 1 5 5 PHE HD2 H 1 7.238 0.003 . 1 . . . . A 5 PHE HD2 . 34133 1 38 . 1 1 5 5 PHE HE1 H 1 7.329 0.001 . 1 . . . . A 5 PHE HE1 . 34133 1 39 . 1 1 5 5 PHE HE2 H 1 7.329 0.001 . 1 . . . . A 5 PHE HE2 . 34133 1 40 . 1 1 5 5 PHE HZ H 1 7.275 0.000 . 1 . . . . A 5 PHE HZ . 34133 1 41 . 1 1 5 5 PHE CA C 13 59.932 0.000 . 1 . . . . A 5 PHE CA . 34133 1 42 . 1 1 5 5 PHE CB C 13 38.734 0.010 . 1 . . . . A 5 PHE CB . 34133 1 43 . 1 1 5 5 PHE N N 15 115.812 0.000 . 1 . . . . A 5 PHE N . 34133 1 44 . 1 1 6 6 GLY H H 1 7.963 0.004 . 1 . . . . A 6 GLY H . 34133 1 45 . 1 1 6 6 GLY HA2 H 1 3.779 0.006 . 2 . . . . A 6 GLY HA2 . 34133 1 46 . 1 1 6 6 GLY HA3 H 1 3.883 0.002 . 2 . . . . A 6 GLY HA3 . 34133 1 47 . 1 1 6 6 GLY N N 15 106.371 0.000 . 1 . . . . A 6 GLY N . 34133 1 48 . 1 1 7 7 LEU H H 1 7.568 0.001 . 1 . . . . A 7 LEU H . 34133 1 49 . 1 1 7 7 LEU HA H 1 4.310 0.005 . 1 . . . . A 7 LEU HA . 34133 1 50 . 1 1 7 7 LEU HB2 H 1 1.678 0.006 . 2 . . . . A 7 LEU HB2 . 34133 1 51 . 1 1 7 7 LEU HB3 H 1 1.820 0.002 . 2 . . . . A 7 LEU HB3 . 34133 1 52 . 1 1 7 7 LEU HG H 1 1.684 0.001 . 1 . . . . A 7 LEU HG . 34133 1 53 . 1 1 7 7 LEU HD11 H 1 0.924 0.006 . 2 . . . . A 7 LEU HD11 . 34133 1 54 . 1 1 7 7 LEU HD12 H 1 0.924 0.006 . 2 . . . . A 7 LEU HD12 . 34133 1 55 . 1 1 7 7 LEU HD13 H 1 0.924 0.006 . 2 . . . . A 7 LEU HD13 . 34133 1 56 . 1 1 7 7 LEU HD21 H 1 0.990 0.003 . 2 . . . . A 7 LEU HD21 . 34133 1 57 . 1 1 7 7 LEU HD22 H 1 0.990 0.003 . 2 . . . . A 7 LEU HD22 . 34133 1 58 . 1 1 7 7 LEU HD23 H 1 0.990 0.003 . 2 . . . . A 7 LEU HD23 . 34133 1 59 . 1 1 7 7 LEU CA C 13 57.866 0.000 . 1 . . . . A 7 LEU CA . 34133 1 60 . 1 1 7 7 LEU CB C 13 42.405 0.000 . 1 . . . . A 7 LEU CB . 34133 1 61 . 1 1 7 7 LEU CD1 C 13 21.776 0.000 . 1 . . . . A 7 LEU CD1 . 34133 1 62 . 1 1 7 7 LEU CD2 C 13 23.072 0.000 . 1 . . . . A 7 LEU CD2 . 34133 1 63 . 1 1 8 8 LEU H H 1 7.847 0.002 . 1 . . . . A 8 LEU H . 34133 1 64 . 1 1 8 8 LEU HA H 1 4.110 0.002 . 1 . . . . A 8 LEU HA . 34133 1 65 . 1 1 8 8 LEU HB2 H 1 1.628 0.002 . 2 . . . . A 8 LEU HB2 . 34133 1 66 . 1 1 8 8 LEU HB3 H 1 1.763 0.003 . 2 . . . . A 8 LEU HB3 . 34133 1 67 . 1 1 8 8 LEU HG H 1 1.631 0.000 . 1 . . . . A 8 LEU HG . 34133 1 68 . 1 1 8 8 LEU HD11 H 1 0.903 0.002 . 2 . . . . A 8 LEU HD11 . 34133 1 69 . 1 1 8 8 LEU HD12 H 1 0.903 0.002 . 2 . . . . A 8 LEU HD12 . 34133 1 70 . 1 1 8 8 LEU HD13 H 1 0.903 0.002 . 2 . . . . A 8 LEU HD13 . 34133 1 71 . 1 1 8 8 LEU HD21 H 1 0.949 0.007 . 2 . . . . A 8 LEU HD21 . 34133 1 72 . 1 1 8 8 LEU HD22 H 1 0.949 0.007 . 2 . . . . A 8 LEU HD22 . 34133 1 73 . 1 1 8 8 LEU HD23 H 1 0.949 0.007 . 2 . . . . A 8 LEU HD23 . 34133 1 74 . 1 1 8 8 LEU CA C 13 58.554 0.000 . 1 . . . . A 8 LEU CA . 34133 1 75 . 1 1 8 8 LEU CB C 13 41.540 0.007 . 1 . . . . A 8 LEU CB . 34133 1 76 . 1 1 8 8 LEU CD1 C 13 22.712 0.000 . 1 . . . . A 8 LEU CD1 . 34133 1 77 . 1 1 8 8 LEU CD2 C 13 24.498 0.000 . 1 . . . . A 8 LEU CD2 . 34133 1 78 . 1 1 9 9 GLY H H 1 7.780 0.002 . 1 . . . . A 9 GLY H . 34133 1 79 . 1 1 9 9 GLY HA2 H 1 3.746 0.002 . 2 . . . . A 9 GLY HA2 . 34133 1 80 . 1 1 9 9 GLY HA3 H 1 3.746 0.002 . 2 . . . . A 9 GLY HA3 . 34133 1 81 . 1 1 9 9 GLY CA C 13 47.037 0.000 . 1 . . . . A 9 GLY CA . 34133 1 82 . 1 1 10 10 PHE H H 1 7.642 0.004 . 1 . . . . A 10 PHE H . 34133 1 83 . 1 1 10 10 PHE HA H 1 4.358 0.004 . 1 . . . . A 10 PHE HA . 34133 1 84 . 1 1 10 10 PHE HB2 H 1 3.211 0.003 . 2 . . . . A 10 PHE HB2 . 34133 1 85 . 1 1 10 10 PHE HB3 H 1 3.312 0.008 . 2 . . . . A 10 PHE HB3 . 34133 1 86 . 1 1 10 10 PHE HD1 H 1 7.202 0.002 . 1 . . . . A 10 PHE HD1 . 34133 1 87 . 1 1 10 10 PHE HD2 H 1 7.202 0.002 . 1 . . . . A 10 PHE HD2 . 34133 1 88 . 1 1 10 10 PHE HE1 H 1 7.246 0.000 . 1 . . . . A 10 PHE HE1 . 34133 1 89 . 1 1 10 10 PHE HE2 H 1 7.246 0.000 . 1 . . . . A 10 PHE HE2 . 34133 1 90 . 1 1 10 10 PHE CA C 13 61.080 0.000 . 1 . . . . A 10 PHE CA . 34133 1 91 . 1 1 10 10 PHE CB C 13 39.143 0.001 . 1 . . . . A 10 PHE CB . 34133 1 92 . 1 1 10 10 PHE N N 15 115.090 0.000 . 1 . . . . A 10 PHE N . 34133 1 93 . 1 1 11 11 LEU H H 1 8.433 0.003 . 1 . . . . A 11 LEU H . 34133 1 94 . 1 1 11 11 LEU HA H 1 4.040 0.004 . 1 . . . . A 11 LEU HA . 34133 1 95 . 1 1 11 11 LEU HB2 H 1 1.953 0.006 . 2 . . . . A 11 LEU HB2 . 34133 1 96 . 1 1 11 11 LEU HB3 H 1 1.996 0.003 . 2 . . . . A 11 LEU HB3 . 34133 1 97 . 1 1 11 11 LEU HG H 1 1.506 0.005 . 1 . . . . A 11 LEU HG . 34133 1 98 . 1 1 11 11 LEU HD11 H 1 0.931 0.010 . 2 . . . . A 11 LEU HD11 . 34133 1 99 . 1 1 11 11 LEU HD12 H 1 0.931 0.010 . 2 . . . . A 11 LEU HD12 . 34133 1 100 . 1 1 11 11 LEU HD13 H 1 0.931 0.010 . 2 . . . . A 11 LEU HD13 . 34133 1 101 . 1 1 11 11 LEU HD21 H 1 0.931 0.010 . 2 . . . . A 11 LEU HD21 . 34133 1 102 . 1 1 11 11 LEU HD22 H 1 0.931 0.010 . 2 . . . . A 11 LEU HD22 . 34133 1 103 . 1 1 11 11 LEU HD23 H 1 0.931 0.010 . 2 . . . . A 11 LEU HD23 . 34133 1 104 . 1 1 11 11 LEU CA C 13 57.995 0.000 . 1 . . . . A 11 LEU CA . 34133 1 105 . 1 1 11 11 LEU CB C 13 41.792 0.000 . 1 . . . . A 11 LEU CB . 34133 1 106 . 1 1 11 11 LEU CD1 C 13 23.761 0.000 . 1 . . . . A 11 LEU CD1 . 34133 1 107 . 1 1 11 11 LEU CD2 C 13 24.635 0.000 . 1 . . . . A 11 LEU CD2 . 34133 1 108 . 1 1 11 11 LEU N N 15 121.287 0.000 . 1 . . . . A 11 LEU N . 34133 1 109 . 1 1 12 12 ALA H H 1 8.692 0.002 . 1 . . . . A 12 ALA H . 34133 1 110 . 1 1 12 12 ALA HA H 1 4.045 0.003 . 1 . . . . A 12 ALA HA . 34133 1 111 . 1 1 12 12 ALA HB1 H 1 1.481 0.002 . 1 . . . . A 12 ALA HB1 . 34133 1 112 . 1 1 12 12 ALA HB2 H 1 1.481 0.002 . 1 . . . . A 12 ALA HB2 . 34133 1 113 . 1 1 12 12 ALA HB3 H 1 1.481 0.002 . 1 . . . . A 12 ALA HB3 . 34133 1 114 . 1 1 12 12 ALA CA C 13 55.112 0.000 . 1 . . . . A 12 ALA CA . 34133 1 115 . 1 1 12 12 ALA CB C 13 17.727 0.000 . 1 . . . . A 12 ALA CB . 34133 1 116 . 1 1 12 12 ALA N N 15 122.255 0.000 . 1 . . . . A 12 ALA N . 34133 1 117 . 1 1 13 13 ALA H H 1 7.980 0.003 . 1 . . . . A 13 ALA H . 34133 1 118 . 1 1 13 13 ALA HA H 1 4.143 0.002 . 1 . . . . A 13 ALA HA . 34133 1 119 . 1 1 13 13 ALA HB1 H 1 1.487 0.003 . 1 . . . . A 13 ALA HB1 . 34133 1 120 . 1 1 13 13 ALA HB2 H 1 1.487 0.003 . 1 . . . . A 13 ALA HB2 . 34133 1 121 . 1 1 13 13 ALA HB3 H 1 1.487 0.003 . 1 . . . . A 13 ALA HB3 . 34133 1 122 . 1 1 13 13 ALA CA C 13 54.887 0.000 . 1 . . . . A 13 ALA CA . 34133 1 123 . 1 1 13 13 ALA CB C 13 17.896 0.000 . 1 . . . . A 13 ALA CB . 34133 1 124 . 1 1 13 13 ALA N N 15 120.430 0.000 . 1 . . . . A 13 ALA N . 34133 1 125 . 1 1 14 14 GLY H H 1 8.136 0.002 . 1 . . . . A 14 GLY H . 34133 1 126 . 1 1 14 14 GLY HA2 H 1 3.780 0.004 . 2 . . . . A 14 GLY HA2 . 34133 1 127 . 1 1 14 14 GLY HA3 H 1 3.892 0.001 . 2 . . . . A 14 GLY HA3 . 34133 1 128 . 1 1 14 14 GLY CA C 13 46.435 0.000 . 1 . . . . A 14 GLY CA . 34133 1 129 . 1 1 14 14 GLY N N 15 105.498 0.000 . 1 . . . . A 14 GLY N . 34133 1 130 . 1 1 15 15 SER H H 1 8.011 0.003 . 1 . . . . A 15 SER H . 34133 1 131 . 1 1 15 15 SER HA H 1 4.293 0.002 . 1 . . . . A 15 SER HA . 34133 1 132 . 1 1 15 15 SER HB2 H 1 3.964 0.002 . 2 . . . . A 15 SER HB2 . 34133 1 133 . 1 1 15 15 SER HB3 H 1 4.006 0.003 . 2 . . . . A 15 SER HB3 . 34133 1 134 . 1 1 15 15 SER CA C 13 60.153 0.000 . 1 . . . . A 15 SER CA . 34133 1 135 . 1 1 15 15 SER CB C 13 63.683 0.000 . 1 . . . . A 15 SER CB . 34133 1 136 . 1 1 15 15 SER N N 15 115.226 0.000 . 1 . . . . A 15 SER N . 34133 1 137 . 1 1 16 16 LYS H H 1 7.732 0.001 . 1 . . . . A 16 LYS H . 34133 1 138 . 1 1 16 16 LYS HA H 1 4.317 0.003 . 1 . . . . A 16 LYS HA . 34133 1 139 . 1 1 16 16 LYS HB2 H 1 1.940 0.004 . 2 . . . . A 16 LYS HB2 . 34133 1 140 . 1 1 16 16 LYS HB3 H 1 1.940 0.004 . 2 . . . . A 16 LYS HB3 . 34133 1 141 . 1 1 16 16 LYS HG2 H 1 1.495 0.000 . 2 . . . . A 16 LYS HG2 . 34133 1 142 . 1 1 16 16 LYS HG3 H 1 1.533 0.000 . 2 . . . . A 16 LYS HG3 . 34133 1 143 . 1 1 16 16 LYS HD2 H 1 1.716 0.004 . 2 . . . . A 16 LYS HD2 . 34133 1 144 . 1 1 16 16 LYS HD3 H 1 1.716 0.004 . 2 . . . . A 16 LYS HD3 . 34133 1 145 . 1 1 16 16 LYS CA C 13 56.871 0.000 . 1 . . . . A 16 LYS CA . 34133 1 146 . 1 1 16 16 LYS CB C 13 32.326 0.000 . 1 . . . . A 16 LYS CB . 34133 1 147 . 1 1 16 16 LYS CD C 13 28.916 0.000 . 1 . . . . A 16 LYS CD . 34133 1 148 . 1 1 16 16 LYS N N 15 120.873 0.000 . 1 . . . . A 16 LYS N . 34133 1 149 . 1 1 17 17 LYS H H 1 7.867 0.002 . 1 . . . . A 17 LYS H . 34133 1 150 . 1 1 17 17 LYS HA H 1 4.281 0.004 . 1 . . . . A 17 LYS HA . 34133 1 151 . 1 1 17 17 LYS HB2 H 1 1.841 0.004 . 2 . . . . A 17 LYS HB2 . 34133 1 152 . 1 1 17 17 LYS HB3 H 1 1.841 0.004 . 2 . . . . A 17 LYS HB3 . 34133 1 153 . 1 1 17 17 LYS HG2 H 1 1.483 0.000 . 2 . . . . A 17 LYS HG2 . 34133 1 154 . 1 1 17 17 LYS HG3 H 1 1.483 0.000 . 2 . . . . A 17 LYS HG3 . 34133 1 155 . 1 1 17 17 LYS HE2 H 1 2.999 0.000 . 2 . . . . A 17 LYS HE2 . 34133 1 156 . 1 1 17 17 LYS HE3 H 1 2.999 0.000 . 2 . . . . A 17 LYS HE3 . 34133 1 157 . 1 1 17 17 LYS CA C 13 56.732 0.000 . 1 . . . . A 17 LYS CA . 34133 1 158 . 1 1 17 17 LYS CB C 13 33.339 0.000 . 1 . . . . A 17 LYS CB . 34133 1 159 . 1 1 17 17 LYS CE C 13 42.369 0.000 . 1 . . . . A 17 LYS CE . 34133 1 160 . 1 1 17 17 LYS N N 15 120.192 0.000 . 1 . . . . A 17 LYS N . 34133 1 161 . 1 1 18 18 ACA H21 H 1 2.309 0.004 . 2 . . . . A 18 ACA H21 . 34133 1 162 . 1 1 18 18 ACA H22 H 1 2.384 0.003 . 2 . . . . A 18 ACA H22 . 34133 1 163 . 1 1 18 18 ACA H31 H 1 1.635 0.003 . 2 . . . . A 18 ACA H31 . 34133 1 164 . 1 1 18 18 ACA H32 H 1 1.675 0.004 . 2 . . . . A 18 ACA H32 . 34133 1 165 . 1 1 18 18 ACA H41 H 1 1.348 0.003 . 2 . . . . A 18 ACA H41 . 34133 1 166 . 1 1 18 18 ACA H42 H 1 1.348 0.003 . 2 . . . . A 18 ACA H42 . 34133 1 167 . 1 1 18 18 ACA H51 H 1 1.545 0.004 . 2 . . . . A 18 ACA H51 . 34133 1 168 . 1 1 18 18 ACA H52 H 1 1.545 0.004 . 2 . . . . A 18 ACA H52 . 34133 1 169 . 1 1 18 18 ACA H61 H 1 3.211 0.003 . 2 . . . . A 18 ACA H61 . 34133 1 170 . 1 1 18 18 ACA H62 H 1 3.211 0.003 . 2 . . . . A 18 ACA H62 . 34133 1 171 . 1 1 18 18 ACA C2 C 13 38.135 0.000 . 1 . . . . A 18 ACA C2 . 34133 1 172 . 1 1 18 18 ACA C3 C 13 27.392 0.000 . 1 . . . . A 18 ACA C3 . 34133 1 173 . 1 1 18 18 ACA C4 C 13 28.518 0.000 . 1 . . . . A 18 ACA C4 . 34133 1 174 . 1 1 18 18 ACA C5 C 13 30.828 0.000 . 1 . . . . A 18 ACA C5 . 34133 1 175 . 1 1 18 18 ACA C6 C 13 42.178 0.000 . 1 . . . . A 18 ACA C6 . 34133 1 176 . 1 1 18 18 ACA N6 N 15 120.306 0.000 . 1 . . . . A 18 ACA N6 . 34133 1 177 . 1 1 18 18 ACA HN61 H 1 7.530 0.003 . 1 . . . . A 18 ACA HN61 . 34133 1 178 . 1 1 19 19 LYS H H 1 8.114 0.005 . 1 . . . . A 19 LYS H . 34133 1 179 . 1 1 19 19 LYS HA H 1 4.356 0.004 . 1 . . . . A 19 LYS HA . 34133 1 180 . 1 1 19 19 LYS HB2 H 1 1.805 0.004 . 2 . . . . A 19 LYS HB2 . 34133 1 181 . 1 1 19 19 LYS HB3 H 1 1.881 0.002 . 2 . . . . A 19 LYS HB3 . 34133 1 182 . 1 1 19 19 LYS HG2 H 1 1.511 0.005 . 2 . . . . A 19 LYS HG2 . 34133 1 183 . 1 1 19 19 LYS HG3 H 1 1.511 0.005 . 2 . . . . A 19 LYS HG3 . 34133 1 184 . 1 1 19 19 LYS HE2 H 1 3.042 0.000 . 2 . . . . A 19 LYS HE2 . 34133 1 185 . 1 1 19 19 LYS HE3 H 1 3.042 0.000 . 2 . . . . A 19 LYS HE3 . 34133 1 186 . 1 1 19 19 LYS CA C 13 56.878 0.000 . 1 . . . . A 19 LYS CA . 34133 1 187 . 1 1 19 19 LYS CB C 13 33.326 0.000 . 1 . . . . A 19 LYS CB . 34133 1 188 . 1 1 19 19 LYS CG C 13 24.746 0.000 . 1 . . . . A 19 LYS CG . 34133 1 189 . 1 1 19 19 LYS CE C 13 42.122 0.000 . 1 . . . . A 19 LYS CE . 34133 1 190 . 1 1 19 19 LYS N N 15 124.148 0.000 . 1 . . . . A 19 LYS N . 34133 1 191 . 1 1 20 20 ASN H H 1 8.090 0.002 . 1 . . . . A 20 ASN H . 34133 1 192 . 1 1 20 20 ASN HA H 1 4.686 0.005 . 1 . . . . A 20 ASN HA . 34133 1 193 . 1 1 20 20 ASN HB2 H 1 3.010 0.003 . 2 . . . . A 20 ASN HB2 . 34133 1 194 . 1 1 20 20 ASN HB3 H 1 3.010 0.003 . 2 . . . . A 20 ASN HB3 . 34133 1 195 . 1 1 20 20 ASN HD21 H 1 6.745 0.001 . 2 . . . . A 20 ASN HD21 . 34133 1 196 . 1 1 20 20 ASN HD22 H 1 7.389 0.002 . 2 . . . . A 20 ASN HD22 . 34133 1 197 . 1 1 20 20 ASN CA C 13 53.118 0.000 . 1 . . . . A 20 ASN CA . 34133 1 198 . 1 1 20 20 ASN CB C 13 39.267 0.000 . 1 . . . . A 20 ASN CB . 34133 1 199 . 1 1 20 20 ASN N N 15 115.616 0.000 . 1 . . . . A 20 ASN N . 34133 1 200 . 1 1 21 21 GLU H H 1 9.229 0.001 . 1 . . . . A 21 GLU H . 34133 1 201 . 1 1 21 21 GLU HA H 1 4.048 0.003 . 1 . . . . A 21 GLU HA . 34133 1 202 . 1 1 21 21 GLU HB2 H 1 2.124 0.002 . 2 . . . . A 21 GLU HB2 . 34133 1 203 . 1 1 21 21 GLU HB3 H 1 2.124 0.002 . 2 . . . . A 21 GLU HB3 . 34133 1 204 . 1 1 21 21 GLU HG2 H 1 2.407 0.002 . 2 . . . . A 21 GLU HG2 . 34133 1 205 . 1 1 21 21 GLU HG3 H 1 2.462 0.002 . 2 . . . . A 21 GLU HG3 . 34133 1 206 . 1 1 21 21 GLU CA C 13 60.305 0.000 . 1 . . . . A 21 GLU CA . 34133 1 207 . 1 1 21 21 GLU CB C 13 28.991 0.000 . 1 . . . . A 21 GLU CB . 34133 1 208 . 1 1 21 21 GLU CG C 13 35.991 0.007 . 1 . . . . A 21 GLU CG . 34133 1 209 . 1 1 22 22 GLN H H 1 8.192 0.002 . 1 . . . . A 22 GLN H . 34133 1 210 . 1 1 22 22 GLN HA H 1 4.063 0.004 . 1 . . . . A 22 GLN HA . 34133 1 211 . 1 1 22 22 GLN HB2 H 1 2.193 0.002 . 2 . . . . A 22 GLN HB2 . 34133 1 212 . 1 1 22 22 GLN HB3 H 1 2.193 0.002 . 2 . . . . A 22 GLN HB3 . 34133 1 213 . 1 1 22 22 GLN HG2 H 1 2.463 0.002 . 2 . . . . A 22 GLN HG2 . 34133 1 214 . 1 1 22 22 GLN HG3 H 1 2.463 0.002 . 2 . . . . A 22 GLN HG3 . 34133 1 215 . 1 1 22 22 GLN HE21 H 1 6.568 0.003 . 2 . . . . A 22 GLN HE21 . 34133 1 216 . 1 1 22 22 GLN HE22 H 1 7.239 0.004 . 2 . . . . A 22 GLN HE22 . 34133 1 217 . 1 1 22 22 GLN CA C 13 59.515 0.000 . 1 . . . . A 22 GLN CA . 34133 1 218 . 1 1 22 22 GLN CB C 13 28.062 0.000 . 1 . . . . A 22 GLN CB . 34133 1 219 . 1 1 22 22 GLN CG C 13 34.203 0.000 . 1 . . . . A 22 GLN CG . 34133 1 220 . 1 1 22 22 GLN N N 15 117.734 0.000 . 1 . . . . A 22 GLN N . 34133 1 221 . 1 1 22 22 GLN NE2 N 15 109.789 0.035 . 1 . . . . A 22 GLN NE2 . 34133 1 222 . 1 1 23 23 GLU H H 1 8.093 0.002 . 1 . . . . A 23 GLU H . 34133 1 223 . 1 1 23 23 GLU HA H 1 4.100 0.004 . 1 . . . . A 23 GLU HA . 34133 1 224 . 1 1 23 23 GLU HB2 H 1 2.161 0.002 . 2 . . . . A 23 GLU HB2 . 34133 1 225 . 1 1 23 23 GLU HB3 H 1 2.161 0.002 . 2 . . . . A 23 GLU HB3 . 34133 1 226 . 1 1 23 23 GLU HG2 H 1 2.371 0.006 . 2 . . . . A 23 GLU HG2 . 34133 1 227 . 1 1 23 23 GLU HG3 H 1 2.590 0.002 . 2 . . . . A 23 GLU HG3 . 34133 1 228 . 1 1 23 23 GLU CA C 13 59.510 0.000 . 1 . . . . A 23 GLU CA . 34133 1 229 . 1 1 23 23 GLU CB C 13 29.737 0.000 . 1 . . . . A 23 GLU CB . 34133 1 230 . 1 1 23 23 GLU CG C 13 36.376 0.014 . 1 . . . . A 23 GLU CG . 34133 1 231 . 1 1 23 23 GLU N N 15 118.324 0.000 . 1 . . . . A 23 GLU N . 34133 1 232 . 1 1 24 24 LEU H H 1 7.769 0.004 . 1 . . . . A 24 LEU H . 34133 1 233 . 1 1 24 24 LEU HA H 1 4.191 0.002 . 1 . . . . A 24 LEU HA . 34133 1 234 . 1 1 24 24 LEU HB2 H 1 1.717 0.005 . 2 . . . . A 24 LEU HB2 . 34133 1 235 . 1 1 24 24 LEU HB3 H 1 1.853 0.002 . 2 . . . . A 24 LEU HB3 . 34133 1 236 . 1 1 24 24 LEU HG H 1 1.747 0.000 . 1 . . . . A 24 LEU HG . 34133 1 237 . 1 1 24 24 LEU HD11 H 1 0.928 0.003 . 2 . . . . A 24 LEU HD11 . 34133 1 238 . 1 1 24 24 LEU HD12 H 1 0.928 0.003 . 2 . . . . A 24 LEU HD12 . 34133 1 239 . 1 1 24 24 LEU HD13 H 1 0.928 0.003 . 2 . . . . A 24 LEU HD13 . 34133 1 240 . 1 1 24 24 LEU HD21 H 1 0.928 0.003 . 2 . . . . A 24 LEU HD21 . 34133 1 241 . 1 1 24 24 LEU HD22 H 1 0.928 0.003 . 2 . . . . A 24 LEU HD22 . 34133 1 242 . 1 1 24 24 LEU HD23 H 1 0.928 0.003 . 2 . . . . A 24 LEU HD23 . 34133 1 243 . 1 1 24 24 LEU CA C 13 58.173 0.000 . 1 . . . . A 24 LEU CA . 34133 1 244 . 1 1 24 24 LEU CB C 13 41.841 0.000 . 1 . . . . A 24 LEU CB . 34133 1 245 . 1 1 24 24 LEU CG C 13 27.183 0.000 . 1 . . . . A 24 LEU CG . 34133 1 246 . 1 1 24 24 LEU CD1 C 13 23.045 0.000 . 1 . . . . A 24 LEU CD1 . 34133 1 247 . 1 1 24 24 LEU CD2 C 13 23.870 0.000 . 1 . . . . A 24 LEU CD2 . 34133 1 248 . 1 1 24 24 LEU N N 15 119.313 0.000 . 1 . . . . A 24 LEU N . 34133 1 249 . 1 1 25 25 LEU H H 1 7.994 0.003 . 1 . . . . A 25 LEU H . 34133 1 250 . 1 1 25 25 LEU HA H 1 4.183 0.003 . 1 . . . . A 25 LEU HA . 34133 1 251 . 1 1 25 25 LEU HB2 H 1 1.648 0.002 . 2 . . . . A 25 LEU HB2 . 34133 1 252 . 1 1 25 25 LEU HB3 H 1 1.956 0.002 . 2 . . . . A 25 LEU HB3 . 34133 1 253 . 1 1 25 25 LEU HG H 1 1.853 0.003 . 1 . . . . A 25 LEU HG . 34133 1 254 . 1 1 25 25 LEU HD11 H 1 0.947 0.007 . 2 . . . . A 25 LEU HD11 . 34133 1 255 . 1 1 25 25 LEU HD12 H 1 0.947 0.007 . 2 . . . . A 25 LEU HD12 . 34133 1 256 . 1 1 25 25 LEU HD13 H 1 0.947 0.007 . 2 . . . . A 25 LEU HD13 . 34133 1 257 . 1 1 25 25 LEU HD21 H 1 0.947 0.007 . 2 . . . . A 25 LEU HD21 . 34133 1 258 . 1 1 25 25 LEU HD22 H 1 0.947 0.007 . 2 . . . . A 25 LEU HD22 . 34133 1 259 . 1 1 25 25 LEU HD23 H 1 0.947 0.007 . 2 . . . . A 25 LEU HD23 . 34133 1 260 . 1 1 25 25 LEU CA C 13 58.150 0.000 . 1 . . . . A 25 LEU CA . 34133 1 261 . 1 1 25 25 LEU CB C 13 41.864 0.000 . 1 . . . . A 25 LEU CB . 34133 1 262 . 1 1 25 25 LEU CG C 13 27.127 0.000 . 1 . . . . A 25 LEU CG . 34133 1 263 . 1 1 25 25 LEU CD1 C 13 22.869 0.000 . 1 . . . . A 25 LEU CD1 . 34133 1 264 . 1 1 25 25 LEU CD2 C 13 23.647 0.000 . 1 . . . . A 25 LEU CD2 . 34133 1 265 . 1 1 25 25 LEU N N 15 118.882 0.000 . 1 . . . . A 25 LEU N . 34133 1 266 . 1 1 26 26 GLU H H 1 7.908 0.001 . 1 . . . . A 26 GLU H . 34133 1 267 . 1 1 26 26 GLU HA H 1 4.179 0.002 . 1 . . . . A 26 GLU HA . 34133 1 268 . 1 1 26 26 GLU HB2 H 1 2.242 0.005 . 2 . . . . A 26 GLU HB2 . 34133 1 269 . 1 1 26 26 GLU HB3 H 1 2.242 0.005 . 2 . . . . A 26 GLU HB3 . 34133 1 270 . 1 1 26 26 GLU HG2 H 1 2.459 0.004 . 2 . . . . A 26 GLU HG2 . 34133 1 271 . 1 1 26 26 GLU HG3 H 1 2.544 0.004 . 2 . . . . A 26 GLU HG3 . 34133 1 272 . 1 1 26 26 GLU CA C 13 59.112 0.000 . 1 . . . . A 26 GLU CA . 34133 1 273 . 1 1 26 26 GLU CB C 13 29.050 0.000 . 1 . . . . A 26 GLU CB . 34133 1 274 . 1 1 26 26 GLU CG C 13 35.361 0.006 . 1 . . . . A 26 GLU CG . 34133 1 275 . 1 1 27 27 LEU H H 1 8.166 0.002 . 1 . . . . A 27 LEU H . 34133 1 276 . 1 1 27 27 LEU HA H 1 4.295 0.004 . 1 . . . . A 27 LEU HA . 34133 1 277 . 1 1 27 27 LEU HB2 H 1 1.897 0.003 . 2 . . . . A 27 LEU HB2 . 34133 1 278 . 1 1 27 27 LEU HB3 H 1 1.897 0.003 . 2 . . . . A 27 LEU HB3 . 34133 1 279 . 1 1 27 27 LEU HG H 1 1.856 0.004 . 1 . . . . A 27 LEU HG . 34133 1 280 . 1 1 27 27 LEU HD11 H 1 0.935 0.002 . 2 . . . . A 27 LEU HD11 . 34133 1 281 . 1 1 27 27 LEU HD12 H 1 0.935 0.002 . 2 . . . . A 27 LEU HD12 . 34133 1 282 . 1 1 27 27 LEU HD13 H 1 0.935 0.002 . 2 . . . . A 27 LEU HD13 . 34133 1 283 . 1 1 27 27 LEU HD21 H 1 0.998 0.005 . 2 . . . . A 27 LEU HD21 . 34133 1 284 . 1 1 27 27 LEU HD22 H 1 0.998 0.005 . 2 . . . . A 27 LEU HD22 . 34133 1 285 . 1 1 27 27 LEU HD23 H 1 0.998 0.005 . 2 . . . . A 27 LEU HD23 . 34133 1 286 . 1 1 27 27 LEU CA C 13 58.572 0.000 . 1 . . . . A 27 LEU CA . 34133 1 287 . 1 1 27 27 LEU CB C 13 41.966 0.000 . 1 . . . . A 27 LEU CB . 34133 1 288 . 1 1 27 27 LEU CG C 13 27.270 0.000 . 1 . . . . A 27 LEU CG . 34133 1 289 . 1 1 27 27 LEU CD1 C 13 24.203 0.000 . 1 . . . . A 27 LEU CD1 . 34133 1 290 . 1 1 27 27 LEU CD2 C 13 23.799 0.000 . 1 . . . . A 27 LEU CD2 . 34133 1 291 . 1 1 27 27 LEU N N 15 121.478 0.000 . 1 . . . . A 27 LEU N . 34133 1 292 . 1 1 28 28 ASP H H 1 8.418 0.002 . 1 . . . . A 28 ASP H . 34133 1 293 . 1 1 28 28 ASP HA H 1 4.478 0.004 . 1 . . . . A 28 ASP HA . 34133 1 294 . 1 1 28 28 ASP HB2 H 1 2.844 0.003 . 2 . . . . A 28 ASP HB2 . 34133 1 295 . 1 1 28 28 ASP HB3 H 1 2.914 0.004 . 2 . . . . A 28 ASP HB3 . 34133 1 296 . 1 1 28 28 ASP CA C 13 57.418 0.000 . 1 . . . . A 28 ASP CA . 34133 1 297 . 1 1 28 28 ASP CB C 13 40.978 0.015 . 1 . . . . A 28 ASP CB . 34133 1 298 . 1 1 29 29 LYS H H 1 8.096 0.014 . 1 . . . . A 29 LYS H . 34133 1 299 . 1 1 29 29 LYS HA H 1 4.077 0.003 . 1 . . . . A 29 LYS HA . 34133 1 300 . 1 1 29 29 LYS HB2 H 1 1.980 0.005 . 2 . . . . A 29 LYS HB2 . 34133 1 301 . 1 1 29 29 LYS HB3 H 1 2.067 0.003 . 2 . . . . A 29 LYS HB3 . 34133 1 302 . 1 1 29 29 LYS HG2 H 1 1.447 0.001 . 2 . . . . A 29 LYS HG2 . 34133 1 303 . 1 1 29 29 LYS HG3 H 1 1.582 0.005 . 2 . . . . A 29 LYS HG3 . 34133 1 304 . 1 1 29 29 LYS HD2 H 1 1.707 0.001 . 2 . . . . A 29 LYS HD2 . 34133 1 305 . 1 1 29 29 LYS HD3 H 1 1.707 0.001 . 2 . . . . A 29 LYS HD3 . 34133 1 306 . 1 1 29 29 LYS HE2 H 1 2.899 0.002 . 2 . . . . A 29 LYS HE2 . 34133 1 307 . 1 1 29 29 LYS HE3 H 1 2.945 0.001 . 2 . . . . A 29 LYS HE3 . 34133 1 308 . 1 1 29 29 LYS CA C 13 59.435 0.000 . 1 . . . . A 29 LYS CA . 34133 1 309 . 1 1 29 29 LYS CB C 13 31.988 0.000 . 1 . . . . A 29 LYS CB . 34133 1 310 . 1 1 29 29 LYS CG C 13 24.696 0.000 . 1 . . . . A 29 LYS CG . 34133 1 311 . 1 1 29 29 LYS CE C 13 42.302 0.004 . 1 . . . . A 29 LYS CE . 34133 1 312 . 1 1 29 29 LYS N N 15 120.413 0.000 . 1 . . . . A 29 LYS N . 34133 1 313 . 1 1 30 30 TRP H H 1 8.335 0.001 . 1 . . . . A 30 TRP H . 34133 1 314 . 1 1 30 30 TRP HA H 1 4.419 0.003 . 1 . . . . A 30 TRP HA . 34133 1 315 . 1 1 30 30 TRP HB2 H 1 3.378 0.003 . 2 . . . . A 30 TRP HB2 . 34133 1 316 . 1 1 30 30 TRP HB3 H 1 3.479 0.004 . 2 . . . . A 30 TRP HB3 . 34133 1 317 . 1 1 30 30 TRP HD1 H 1 7.167 0.001 . 1 . . . . A 30 TRP HD1 . 34133 1 318 . 1 1 30 30 TRP HE1 H 1 9.234 0.003 . 1 . . . . A 30 TRP HE1 . 34133 1 319 . 1 1 30 30 TRP HE3 H 1 7.680 0.003 . 1 . . . . A 30 TRP HE3 . 34133 1 320 . 1 1 30 30 TRP HZ2 H 1 7.241 0.002 . 1 . . . . A 30 TRP HZ2 . 34133 1 321 . 1 1 30 30 TRP HZ3 H 1 7.135 0.004 . 1 . . . . A 30 TRP HZ3 . 34133 1 322 . 1 1 30 30 TRP HH2 H 1 7.240 0.002 . 1 . . . . A 30 TRP HH2 . 34133 1 323 . 1 1 30 30 TRP CA C 13 60.780 0.000 . 1 . . . . A 30 TRP CA . 34133 1 324 . 1 1 30 30 TRP CB C 13 29.156 0.011 . 1 . . . . A 30 TRP CB . 34133 1 325 . 1 1 30 30 TRP N N 15 121.364 0.000 . 1 . . . . A 30 TRP N . 34133 1 326 . 1 1 30 30 TRP NE1 N 15 125.681 0.000 . 1 . . . . A 30 TRP NE1 . 34133 1 327 . 1 1 31 31 ALA H H 1 8.975 0.002 . 1 . . . . A 31 ALA H . 34133 1 328 . 1 1 31 31 ALA HA H 1 3.840 0.003 . 1 . . . . A 31 ALA HA . 34133 1 329 . 1 1 31 31 ALA HB1 H 1 1.551 0.002 . 1 . . . . A 31 ALA HB1 . 34133 1 330 . 1 1 31 31 ALA HB2 H 1 1.551 0.002 . 1 . . . . A 31 ALA HB2 . 34133 1 331 . 1 1 31 31 ALA HB3 H 1 1.551 0.002 . 1 . . . . A 31 ALA HB3 . 34133 1 332 . 1 1 31 31 ALA CA C 13 55.414 0.000 . 1 . . . . A 31 ALA CA . 34133 1 333 . 1 1 31 31 ALA CB C 13 17.774 0.000 . 1 . . . . A 31 ALA CB . 34133 1 334 . 1 1 31 31 ALA N N 15 120.401 0.000 . 1 . . . . A 31 ALA N . 34133 1 335 . 1 1 32 32 SER H H 1 8.050 0.002 . 1 . . . . A 32 SER H . 34133 1 336 . 1 1 32 32 SER HA H 1 4.257 0.003 . 1 . . . . A 32 SER HA . 34133 1 337 . 1 1 32 32 SER HB2 H 1 4.008 0.003 . 2 . . . . A 32 SER HB2 . 34133 1 338 . 1 1 32 32 SER HB3 H 1 4.092 0.003 . 2 . . . . A 32 SER HB3 . 34133 1 339 . 1 1 32 32 SER CA C 13 61.464 0.000 . 1 . . . . A 32 SER CA . 34133 1 340 . 1 1 32 32 SER CB C 13 63.276 0.012 . 1 . . . . A 32 SER CB . 34133 1 341 . 1 1 32 32 SER N N 15 113.071 0.000 . 1 . . . . A 32 SER N . 34133 1 342 . 1 1 33 33 LEU H H 1 7.791 0.003 . 1 . . . . A 33 LEU H . 34133 1 343 . 1 1 33 33 LEU HA H 1 4.117 0.003 . 1 . . . . A 33 LEU HA . 34133 1 344 . 1 1 33 33 LEU HB2 H 1 1.288 0.003 . 2 . . . . A 33 LEU HB2 . 34133 1 345 . 1 1 33 33 LEU HB3 H 1 1.634 0.006 . 2 . . . . A 33 LEU HB3 . 34133 1 346 . 1 1 33 33 LEU HG H 1 1.594 0.003 . 1 . . . . A 33 LEU HG . 34133 1 347 . 1 1 33 33 LEU HD11 H 1 0.817 0.016 . 2 . . . . A 33 LEU HD11 . 34133 1 348 . 1 1 33 33 LEU HD12 H 1 0.817 0.016 . 2 . . . . A 33 LEU HD12 . 34133 1 349 . 1 1 33 33 LEU HD13 H 1 0.817 0.016 . 2 . . . . A 33 LEU HD13 . 34133 1 350 . 1 1 33 33 LEU HD21 H 1 0.756 0.017 . 2 . . . . A 33 LEU HD21 . 34133 1 351 . 1 1 33 33 LEU HD22 H 1 0.756 0.017 . 2 . . . . A 33 LEU HD22 . 34133 1 352 . 1 1 33 33 LEU HD23 H 1 0.756 0.017 . 2 . . . . A 33 LEU HD23 . 34133 1 353 . 1 1 33 33 LEU CA C 13 57.312 0.000 . 1 . . . . A 33 LEU CA . 34133 1 354 . 1 1 33 33 LEU CB C 13 41.991 0.001 . 1 . . . . A 33 LEU CB . 34133 1 355 . 1 1 33 33 LEU CD1 C 13 22.738 0.000 . 1 . . . . A 33 LEU CD1 . 34133 1 356 . 1 1 33 33 LEU CD2 C 13 24.289 0.000 . 1 . . . . A 33 LEU CD2 . 34133 1 357 . 1 1 33 33 LEU N N 15 123.391 0.000 . 1 . . . . A 33 LEU N . 34133 1 358 . 1 1 34 34 TRP H H 1 7.796 0.002 . 1 . . . . A 34 TRP H . 34133 1 359 . 1 1 34 34 TRP HA H 1 4.503 0.004 . 1 . . . . A 34 TRP HA . 34133 1 360 . 1 1 34 34 TRP HB2 H 1 2.931 0.002 . 2 . . . . A 34 TRP HB2 . 34133 1 361 . 1 1 34 34 TRP HB3 H 1 3.159 0.005 . 2 . . . . A 34 TRP HB3 . 34133 1 362 . 1 1 34 34 TRP HD1 H 1 6.767 0.001 . 1 . . . . A 34 TRP HD1 . 34133 1 363 . 1 1 34 34 TRP HE1 H 1 8.201 0.002 . 1 . . . . A 34 TRP HE1 . 34133 1 364 . 1 1 34 34 TRP HE3 H 1 7.538 0.001 . 1 . . . . A 34 TRP HE3 . 34133 1 365 . 1 1 34 34 TRP HZ2 H 1 7.294 0.002 . 1 . . . . A 34 TRP HZ2 . 34133 1 366 . 1 1 34 34 TRP HZ3 H 1 7.114 0.001 . 1 . . . . A 34 TRP HZ3 . 34133 1 367 . 1 1 34 34 TRP HH2 H 1 7.177 0.002 . 1 . . . . A 34 TRP HH2 . 34133 1 368 . 1 1 34 34 TRP CA C 13 58.115 0.000 . 1 . . . . A 34 TRP CA . 34133 1 369 . 1 1 34 34 TRP CB C 13 29.545 0.015 . 1 . . . . A 34 TRP CB . 34133 1 370 . 1 1 34 34 TRP NE1 N 15 125.422 0.000 . 1 . . . . A 34 TRP NE1 . 34133 1 371 . 1 1 35 35 ASN H H 1 7.885 0.002 . 1 . . . . A 35 ASN H . 34133 1 372 . 1 1 35 35 ASN HA H 1 4.669 0.005 . 1 . . . . A 35 ASN HA . 34133 1 373 . 1 1 35 35 ASN HB2 H 1 2.702 0.004 . 2 . . . . A 35 ASN HB2 . 34133 1 374 . 1 1 35 35 ASN HB3 H 1 2.765 0.005 . 2 . . . . A 35 ASN HB3 . 34133 1 375 . 1 1 35 35 ASN HD21 H 1 6.444 0.002 . 2 . . . . A 35 ASN HD21 . 34133 1 376 . 1 1 35 35 ASN HD22 H 1 7.419 0.001 . 2 . . . . A 35 ASN HD22 . 34133 1 377 . 1 1 35 35 ASN CA C 13 53.812 0.000 . 1 . . . . A 35 ASN CA . 34133 1 378 . 1 1 35 35 ASN CB C 13 39.495 0.003 . 1 . . . . A 35 ASN CB . 34133 1 379 . 1 1 35 35 ASN N N 15 117.937 0.000 . 1 . . . . A 35 ASN N . 34133 1 stop_ save_