data_34033 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34033 _Entry.Title ; Engineering protein stability with atomic precision in a monomeric miniprotein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-08 _Entry.Accession_date 2016-08-08 _Entry.Last_release_date 2017-05-08 _Entry.Original_release_date 2017-05-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 E. Baker E. G. . . 34033 2 C. Williams C. . . . 34033 3 K. Hudson K. L. . . 34033 4 G. Bartlett G. G. . . 34033 5 J. Heal J. W. . . 34033 6 R. Sessions R. B. . . 34033 7 M. Crump M. P. . . 34033 8 D. Woolfson D. N. . . 34033 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Designed miniprotein CH-pi weak non-covalent interactions in protiens solution structure proline-tyrosine interactions' . 34033 'STRUCTURAL PROTEIN' . 34033 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34033 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 34033 '15N chemical shifts' 32 34033 '1H chemical shifts' 227 34033 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 2 . . 2017-06-28 2016-08-08 update BMRB 'update entry citation' 34033 1 . . 2017-05-12 2016-08-08 original author 'original release' 34033 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LO4 'BMRB Entry Tracking System' 34033 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34033 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nchembio.2380 _Citation.PubMed_ID 28530710 _Citation.Full_citation . _Citation.Title ; Engineering protein stability with atomic precision in a monomeric miniprotein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 764 _Citation.Page_last 770 _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 E. Baker E. G. . . 34033 1 2 C. Williams C. . . . 34033 1 3 K. Hudson K. L. . . 34033 1 4 G. Bartlett G. G. . . 34033 1 5 J. Heal J. W. . . 34033 1 6 K. 'Porter Goff' K. L. . . 34033 1 7 R. Sessions R. B. . . 34033 1 8 M. Crump M. P. . . 34033 1 9 D. Woolfson D. N. . . 34033 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34033 _Assembly.ID 1 _Assembly.Name PPa-CH3 _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 . . . . . . 34033 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34033 _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 ; XPPTKPTKPGDNATPEKLAK XQADLAKXQKDLADXX ; _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 36 _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 3801.367 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . ACE . 34033 1 2 . PRO . 34033 1 3 . PRO . 34033 1 4 . THR . 34033 1 5 . LYS . 34033 1 6 . PRO . 34033 1 7 . THR . 34033 1 8 . LYS . 34033 1 9 . PRO . 34033 1 10 . GLY . 34033 1 11 . ASP . 34033 1 12 . ASN . 34033 1 13 . ALA . 34033 1 14 . THR . 34033 1 15 . PRO . 34033 1 16 . GLU . 34033 1 17 . LYS . 34033 1 18 . LEU . 34033 1 19 . ALA . 34033 1 20 . LYS . 34033 1 21 . 4PH . 34033 1 22 . GLN . 34033 1 23 . ALA . 34033 1 24 . ASP . 34033 1 25 . LEU . 34033 1 26 . ALA . 34033 1 27 . LYS . 34033 1 28 . 4PH . 34033 1 29 . GLN . 34033 1 30 . LYS . 34033 1 31 . ASP . 34033 1 32 . LEU . 34033 1 33 . ALA . 34033 1 34 . ASP . 34033 1 35 . 4PH . 34033 1 36 . NH2 . 34033 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 . ACE 1 1 34033 1 . PRO 2 2 34033 1 . PRO 3 3 34033 1 . THR 4 4 34033 1 . LYS 5 5 34033 1 . PRO 6 6 34033 1 . THR 7 7 34033 1 . LYS 8 8 34033 1 . PRO 9 9 34033 1 . GLY 10 10 34033 1 . ASP 11 11 34033 1 . ASN 12 12 34033 1 . ALA 13 13 34033 1 . THR 14 14 34033 1 . PRO 15 15 34033 1 . GLU 16 16 34033 1 . LYS 17 17 34033 1 . LEU 18 18 34033 1 . ALA 19 19 34033 1 . LYS 20 20 34033 1 . 4PH 21 21 34033 1 . GLN 22 22 34033 1 . ALA 23 23 34033 1 . ASP 24 24 34033 1 . LEU 25 25 34033 1 . ALA 26 26 34033 1 . LYS 27 27 34033 1 . 4PH 28 28 34033 1 . GLN 29 29 34033 1 . LYS 30 30 34033 1 . ASP 31 31 34033 1 . LEU 32 32 34033 1 . ALA 33 33 34033 1 . ASP 34 34 34033 1 . 4PH 35 35 34033 1 . NH2 36 36 34033 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 34033 _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 . 1309 organism . 'Streptococcus mutans' 'Streptococcus mutans' . . Bacteria . Streptococcus mutans . . . . . . . . . . . . . 34033 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 34033 _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' . . . . . . . . . . . . . . . . 34033 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4PH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4PH _Chem_comp.Entry_ID 34033 _Chem_comp.ID 4PH _Chem_comp.Provenance PDB _Chem_comp.Name 4-methyl-L-phenylalanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 4PH _Chem_comp.PDB_code 4PH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code 4PH _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 _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 PHE _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N O2' _Chem_comp.Formula_weight 179.216 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3BV9 _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 Cc1ccc(C[C@H](N)C(O)=O)cc1 SMILES_CANONICAL CACTVS 3.370 34033 4PH Cc1ccc(C[CH](N)C(O)=O)cc1 SMILES CACTVS 3.370 34033 4PH Cc1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 34033 4PH Cc1ccc(cc1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34033 4PH DQLHSFUMICQIMB-VIFPVBQESA-N InChIKey InChI 1.03 34033 4PH InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 InChI InChI 1.03 34033 4PH O=C(O)C(N)Cc1ccc(cc1)C SMILES ACDLabs 12.01 34033 4PH 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 '(2S)-2-azanyl-3-(4-methylphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34033 4PH 4-methyl-L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 34033 4PH 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 CA CA CA CA . C . . S 0 . . . 1 no no . . . . 13.432 . 15.275 . 19.365 . -1.687 -0.056 0.414 1 . 34033 4PH CB CB CB CB . C . . N 0 . . . 1 no no . . . . 13.052 . 16.384 . 18.505 . -0.862 0.261 -0.835 2 . 34033 4PH CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 12.092 . 17.296 . 19.171 . 0.605 0.184 -0.500 3 . 34033 4PH CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 10.544 . 17.254 . 18.929 . 1.272 1.309 -0.050 4 . 34033 4PH CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 12.625 . 18.347 . 20.142 . 1.284 -1.012 -0.638 5 . 34033 4PH CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 9.595 . 18.181 . 19.589 . 2.618 1.238 0.256 6 . 34033 4PH CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 11.652 . 19.336 . 20.852 . 2.630 -1.083 -0.331 7 . 34033 4PH CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 10.134 . 19.229 . 20.549 . 3.297 0.043 0.113 8 . 34033 4PH C C C C . C . . N 0 . . . 1 no no . . . . 12.332 . 14.292 . 19.762 . -3.150 0.141 0.113 9 . 34033 4PH C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 9.164 . 20.212 . 21.225 . 4.765 -0.034 0.447 10 . 34033 4PH O O O O . O . . N 0 . . . 1 no no . . . . 11.760 . 13.491 . 18.969 . -3.849 -0.813 -0.134 11 . 34033 4PH N N N N . N . . N 0 . . . 1 no no . . . . 14.325 . 14.492 . 18.544 . -1.452 -1.449 0.816 12 . 34033 4PH OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 11.876 . 14.286 . 21.067 . -3.677 1.375 0.120 13 . 34033 4PH HA HA HA HA . H . . N 0 . . . 1 no no . . . . 13.809 . 15.714 . 20.300 . -1.390 0.610 1.225 14 . 34033 4PH HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 13.956 . 16.954 . 18.245 . -1.095 -0.461 -1.617 15 . 34033 4PH HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 12.582 . 15.980 . 17.596 . -1.103 1.265 -1.184 16 . 34033 4PH HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 10.150 . 16.514 . 18.248 . 0.741 2.243 0.061 17 . 34033 4PH HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 13.685 . 18.406 . 20.338 . 0.762 -1.892 -0.985 18 . 34033 4PH HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 8.536 . 18.113 . 19.391 . 3.139 2.117 0.607 19 . 34033 4PH HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 12.026 . 20.080 . 21.540 . 3.160 -2.018 -0.439 20 . 34033 4PH H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 8.816 . 19.788 . 22.178 . 4.885 -0.301 1.497 21 . 34033 4PH H33A H33A H33A H33A . H . . N 0 . . . 0 no no . . . . 9.680 . 21.165 . 21.415 . 5.240 -0.791 -0.177 22 . 34033 4PH H33B H33B H33B H33B . H . . N 0 . . . 0 no no . . . . 8.301 . 20.387 . 20.566 . 5.231 0.934 0.263 23 . 34033 4PH H H H H . H . . N 0 . . . 1 no no . . . . 14.642 . 13.696 . 19.060 . -1.936 -1.664 1.675 24 . 34033 4PH H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 13.841 . 14.186 . 17.724 . -1.720 -2.087 0.081 25 . 34033 4PH HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 11.175 . 13.651 . 21.155 . -4.620 1.452 -0.080 26 . 34033 4PH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CB CA no N 1 . 34033 4PH 2 . SING N CA no N 2 . 34033 4PH 3 . SING CA C no N 3 . 34033 4PH 4 . SING CA HA no N 4 . 34033 4PH 5 . SING CB CG no N 5 . 34033 4PH 6 . SING CB HB2 no N 6 . 34033 4PH 7 . SING CB HB3 no N 7 . 34033 4PH 8 . DOUB CD2 CG yes N 8 . 34033 4PH 9 . SING CG CD1 yes N 9 . 34033 4PH 10 . SING CD2 CE2 yes N 10 . 34033 4PH 11 . SING CD2 HD2 no N 11 . 34033 4PH 12 . DOUB CD1 CE1 yes N 12 . 34033 4PH 13 . SING CD1 HD1 no N 13 . 34033 4PH 14 . DOUB CE2 CZ yes N 14 . 34033 4PH 15 . SING CE2 HE2 no N 15 . 34033 4PH 16 . SING CZ CE1 yes N 16 . 34033 4PH 17 . SING CE1 HE1 no N 17 . 34033 4PH 18 . SING CZ C33 no N 18 . 34033 4PH 19 . DOUB O C no N 19 . 34033 4PH 20 . SING C OXT no N 20 . 34033 4PH 21 . SING C33 H33 no N 21 . 34033 4PH 22 . SING C33 H33A no N 22 . 34033 4PH 23 . SING C33 H33B no N 23 . 34033 4PH 24 . SING N H no N 24 . 34033 4PH 25 . SING N H2 no N 25 . 34033 4PH 26 . SING OXT HXT no N 26 . 34033 4PH stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34033 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _Chem_comp.Processing_site EBI _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 CC=O SMILES CACTVS 3.341 34033 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34033 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34033 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34033 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34033 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34033 ACE O=CC SMILES ACDLabs 10.04 34033 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 34033 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34033 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 34033 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34033 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34033 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34033 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34033 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34033 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34033 ACE 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 C O no N 1 . 34033 ACE 2 . SING C CH3 no N 2 . 34033 ACE 3 . SING C H no N 3 . 34033 ACE 4 . SING CH3 H1 no N 4 . 34033 ACE 5 . SING CH3 H2 no N 5 . 34033 ACE 6 . SING CH3 H3 no N 6 . 34033 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34033 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 34033 NH2 N SMILES ACDLabs 10.04 34033 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34033 NH2 [NH2] SMILES CACTVS 3.341 34033 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34033 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34033 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34033 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 34033 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34033 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 34033 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34033 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34033 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 34033 NH2 2 . SING N HN2 no N 2 . 34033 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34033 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM PPa-CH3, 8.2 mM Na2HPO4, 1.8 mM KH2PO4, 137 mM NaCl, 13.7 mM NaOH, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 34033 1 2 Na2HPO4 'natural abundance' . . . . . . 8.2 . . mM . . . . 34033 1 3 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 34033 1 4 NaOH 'natural abundance' . . . . . . 13.7 . . mM . . . . 34033 1 5 PPa-CH3 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34033 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 34033 _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' 0.1698 . M 34033 1 pH 7.4 . pH 34033 1 pressure 1 . atm 34033 1 temperature 278 . K 34033 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34033 _Software.ID 1 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34033 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34033 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34033 _Software.ID 2 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34033 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34033 2 'peak picking' 34033 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34033 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34033 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34033 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34033 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34033 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34033 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34033 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34033 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34033 5 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 34033 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details microcryoprobe-equipped _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34033 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TCI 5mm z-PFG cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 34033 _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 AvanceIII . 700 . . . 34033 1 2 NMR_spectrometer_2 Bruker AvanceIII . 900 . . . 34033 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 34033 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34033 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34033 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34033 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34033 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34033 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34033 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34033 1 8 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34033 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 34033 _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 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34033 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34033 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34033 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 34033 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 NOESY' . . isotropic 34033 1 2 '2D 1H-1H NOESY' . . isotropic 34033 1 3 '2D 1H-1H TOCSY' . . isotropic 34033 1 4 '2D 1H-15N HSQC' . . isotropic 34033 1 5 '2D 1H-13C HSQC' . . isotropic 34033 1 6 '2D 1H-1H NOESY' . . isotropic 34033 1 7 '2D 1H-1H NOESY' . . isotropic 34033 1 8 '2D DQF-COSY' . . isotropic 34033 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 ACE H1 H 1 2.098 0.002 . 1 . . . A 0 ACE H1 . 34033 1 2 . 1 1 1 1 ACE H2 H 1 2.098 0.002 . 1 . . . A 0 ACE H2 . 34033 1 3 . 1 1 1 1 ACE H3 H 1 2.098 0.002 . 1 . . . A 0 ACE H3 . 34033 1 4 . 1 1 1 1 ACE CH3 C 13 26.034 0.000 . 1 . . . A 0 ACE CH3 . 34033 1 5 . 1 1 2 2 PRO HA H 1 3.664 0.001 . 1 . . . A 1 PRO HA . 34033 1 6 . 1 1 2 2 PRO HB2 H 1 1.757 0.001 . 2 . . . A 1 PRO HB2 . 34033 1 7 . 1 1 2 2 PRO HB3 H 1 1.896 0.004 . 2 . . . A 1 PRO HB3 . 34033 1 8 . 1 1 2 2 PRO HG2 H 1 1.897 0.003 . 2 . . . A 1 PRO HG2 . 34033 1 9 . 1 1 2 2 PRO HG3 H 1 1.758 0.003 . 2 . . . A 1 PRO HG3 . 34033 1 10 . 1 1 2 2 PRO HD2 H 1 3.496 0.003 . 2 . . . A 1 PRO HD2 . 34033 1 11 . 1 1 2 2 PRO HD3 H 1 3.573 0.001 . 2 . . . A 1 PRO HD3 . 34033 1 12 . 1 1 2 2 PRO CA C 13 62.591 0.000 . 1 . . . A 1 PRO CA . 34033 1 13 . 1 1 3 3 PRO HA H 1 4.549 0.002 . 1 . . . A 2 PRO HA . 34033 1 14 . 1 1 3 3 PRO HB2 H 1 2.372 0.005 . 2 . . . A 2 PRO HB2 . 34033 1 15 . 1 1 3 3 PRO HB3 H 1 2.103 0.002 . 2 . . . A 2 PRO HB3 . 34033 1 16 . 1 1 3 3 PRO HG2 H 1 1.760 0.002 . 2 . . . A 2 PRO HG2 . 34033 1 17 . 1 1 3 3 PRO HG3 H 1 1.708 0.007 . 2 . . . A 2 PRO HG3 . 34033 1 18 . 1 1 3 3 PRO HD2 H 1 3.207 0.002 . 2 . . . A 2 PRO HD2 . 34033 1 19 . 1 1 3 3 PRO HD3 H 1 3.302 0.006 . 2 . . . A 2 PRO HD3 . 34033 1 20 . 1 1 4 4 THR H H 1 8.672 0.008 . 1 . . . A 3 THR H . 34033 1 21 . 1 1 4 4 THR HA H 1 4.337 0.016 . 1 . . . A 3 THR HA . 34033 1 22 . 1 1 4 4 THR HB H 1 3.937 0.017 . 1 . . . A 3 THR HB . 34033 1 23 . 1 1 4 4 THR HG21 H 1 1.147 0.001 . 1 . . . A 3 THR HG21 . 34033 1 24 . 1 1 4 4 THR HG22 H 1 1.147 0.001 . 1 . . . A 3 THR HG22 . 34033 1 25 . 1 1 4 4 THR HG23 H 1 1.147 0.001 . 1 . . . A 3 THR HG23 . 34033 1 26 . 1 1 4 4 THR CA C 13 64.290 0.000 . 1 . . . A 3 THR CA . 34033 1 27 . 1 1 4 4 THR CG2 C 13 23.560 0.000 . 1 . . . A 3 THR CG2 . 34033 1 28 . 1 1 4 4 THR N N 15 114.567 0.000 . 1 . . . A 3 THR N . 34033 1 29 . 1 1 5 5 LYS H H 1 8.686 0.002 . 1 . . . A 4 LYS H . 34033 1 30 . 1 1 5 5 LYS HA H 1 2.870 0.004 . 1 . . . A 4 LYS HA . 34033 1 31 . 1 1 5 5 LYS HB2 H 1 1.425 0.003 . 2 . . . A 4 LYS HB2 . 34033 1 32 . 1 1 5 5 LYS HB3 H 1 1.370 0.005 . 2 . . . A 4 LYS HB3 . 34033 1 33 . 1 1 5 5 LYS HG2 H 1 1.122 0.005 . 2 . . . A 4 LYS HG2 . 34033 1 34 . 1 1 5 5 LYS HG3 H 1 0.647 0.003 . 2 . . . A 4 LYS HG3 . 34033 1 35 . 1 1 5 5 LYS HD2 H 1 1.370 0.004 . 1 . . . A 4 LYS HD2 . 34033 1 36 . 1 1 5 5 LYS HD3 H 1 1.370 0.004 . 1 . . . A 4 LYS HD3 . 34033 1 37 . 1 1 5 5 LYS HE2 H 1 2.864 0.002 . 2 . . . A 4 LYS HE2 . 34033 1 38 . 1 1 5 5 LYS HE3 H 1 2.903 0.000 . 2 . . . A 4 LYS HE3 . 34033 1 39 . 1 1 5 5 LYS N N 15 128.405 0.000 . 1 . . . A 4 LYS N . 34033 1 40 . 1 1 6 6 PRO HA H 1 4.495 0.002 . 1 . . . A 5 PRO HA . 34033 1 41 . 1 1 6 6 PRO HB2 H 1 2.398 0.001 . 1 . . . A 5 PRO HB2 . 34033 1 42 . 1 1 6 6 PRO HG2 H 1 1.664 0.003 . 2 . . . A 5 PRO HG2 . 34033 1 43 . 1 1 6 6 PRO HG3 H 1 1.561 0.008 . 2 . . . A 5 PRO HG3 . 34033 1 44 . 1 1 6 6 PRO HD2 H 1 3.421 0.003 . 2 . . . A 5 PRO HD2 . 34033 1 45 . 1 1 6 6 PRO HD3 H 1 3.101 0.005 . 2 . . . A 5 PRO HD3 . 34033 1 46 . 1 1 7 7 THR H H 1 8.584 0.002 . 1 . . . A 6 THR H . 34033 1 47 . 1 1 7 7 THR HG21 H 1 1.192 0.002 . 1 . . . A 6 THR HG21 . 34033 1 48 . 1 1 7 7 THR HG22 H 1 1.192 0.002 . 1 . . . A 6 THR HG22 . 34033 1 49 . 1 1 7 7 THR HG23 H 1 1.192 0.002 . 1 . . . A 6 THR HG23 . 34033 1 50 . 1 1 7 7 THR CB C 13 72.241 0.009 . 1 . . . A 6 THR CB . 34033 1 51 . 1 1 7 7 THR CG2 C 13 23.760 0.000 . 1 . . . A 6 THR CG2 . 34033 1 52 . 1 1 7 7 THR N N 15 115.866 0.000 . 1 . . . A 6 THR N . 34033 1 53 . 1 1 8 8 LYS H H 1 8.640 0.002 . 1 . . . A 7 LYS H . 34033 1 54 . 1 1 8 8 LYS HA H 1 3.258 0.004 . 1 . . . A 7 LYS HA . 34033 1 55 . 1 1 8 8 LYS HB2 H 1 1.539 0.000 . 1 . . . A 7 LYS HB2 . 34033 1 56 . 1 1 8 8 LYS HG2 H 1 0.952 0.003 . 1 . . . A 7 LYS HG2 . 34033 1 57 . 1 1 8 8 LYS HG3 H 1 0.952 0.003 . 1 . . . A 7 LYS HG3 . 34033 1 58 . 1 1 8 8 LYS HD2 H 1 1.451 0.002 . 2 . . . A 7 LYS HD2 . 34033 1 59 . 1 1 8 8 LYS HD3 H 1 1.334 0.004 . 2 . . . A 7 LYS HD3 . 34033 1 60 . 1 1 8 8 LYS HE2 H 1 2.929 0.004 . 1 . . . A 7 LYS HE2 . 34033 1 61 . 1 1 8 8 LYS HE3 H 1 2.929 0.004 . 1 . . . A 7 LYS HE3 . 34033 1 62 . 1 1 8 8 LYS CA C 13 56.791 0.000 . 1 . . . A 7 LYS CA . 34033 1 63 . 1 1 8 8 LYS N N 15 127.254 0.000 . 1 . . . A 7 LYS N . 34033 1 64 . 1 1 9 9 PRO HA H 1 4.354 0.017 . 1 . . . A 8 PRO HA . 34033 1 65 . 1 1 9 9 PRO HB2 H 1 2.181 0.014 . 2 . . . A 8 PRO HB2 . 34033 1 66 . 1 1 9 9 PRO HB3 H 1 1.777 0.013 . 2 . . . A 8 PRO HB3 . 34033 1 67 . 1 1 9 9 PRO HG2 H 1 1.704 0.014 . 2 . . . A 8 PRO HG2 . 34033 1 68 . 1 1 9 9 PRO HG3 H 1 1.696 0.005 . 2 . . . A 8 PRO HG3 . 34033 1 69 . 1 1 9 9 PRO HD2 H 1 3.006 0.013 . 2 . . . A 8 PRO HD2 . 34033 1 70 . 1 1 9 9 PRO HD3 H 1 2.849 0.007 . 2 . . . A 8 PRO HD3 . 34033 1 71 . 1 1 9 9 PRO CA C 13 64.748 0.000 . 1 . . . A 8 PRO CA . 34033 1 72 . 1 1 10 10 GLY H H 1 8.366 0.023 . 1 . . . A 9 GLY H . 34033 1 73 . 1 1 10 10 GLY HA2 H 1 3.866 0.020 . 2 . . . A 9 GLY HA2 . 34033 1 74 . 1 1 10 10 GLY HA3 H 1 4.009 0.023 . 2 . . . A 9 GLY HA3 . 34033 1 75 . 1 1 10 10 GLY N N 15 106.688 0.000 . 1 . . . A 9 GLY N . 34033 1 76 . 1 1 11 11 ASP H H 1 8.536 0.003 . 1 . . . A 10 ASP H . 34033 1 77 . 1 1 11 11 ASP HA H 1 4.344 0.008 . 1 . . . A 10 ASP HA . 34033 1 78 . 1 1 11 11 ASP HB2 H 1 2.654 0.005 . 2 . . . A 10 ASP HB2 . 34033 1 79 . 1 1 11 11 ASP HB3 H 1 2.530 0.002 . 2 . . . A 10 ASP HB3 . 34033 1 80 . 1 1 11 11 ASP N N 15 117.720 0.000 . 1 . . . A 10 ASP N . 34033 1 81 . 1 1 12 12 ASN H H 1 8.644 0.003 . 1 . . . A 11 ASN H . 34033 1 82 . 1 1 12 12 ASN HA H 1 4.670 0.004 . 1 . . . A 11 ASN HA . 34033 1 83 . 1 1 12 12 ASN HB2 H 1 2.862 0.005 . 2 . . . A 11 ASN HB2 . 34033 1 84 . 1 1 12 12 ASN HB3 H 1 2.863 0.004 . 2 . . . A 11 ASN HB3 . 34033 1 85 . 1 1 12 12 ASN HD21 H 1 7.726 0.002 . 1 . . . A 11 ASN HD21 . 34033 1 86 . 1 1 12 12 ASN HD22 H 1 7.028 0.003 . 1 . . . A 11 ASN HD22 . 34033 1 87 . 1 1 12 12 ASN CA C 13 54.809 0.000 . 1 . . . A 11 ASN CA . 34033 1 88 . 1 1 12 12 ASN CB C 13 39.586 0.000 . 1 . . . A 11 ASN CB . 34033 1 89 . 1 1 12 12 ASN N N 15 114.754 0.000 . 1 . . . A 11 ASN N . 34033 1 90 . 1 1 12 12 ASN ND2 N 15 111.990 0.007 . 1 . . . A 11 ASN ND2 . 34033 1 91 . 1 1 13 13 ALA H H 1 7.489 0.003 . 1 . . . A 12 ALA H . 34033 1 92 . 1 1 13 13 ALA HA H 1 4.288 0.001 . 1 . . . A 12 ALA HA . 34033 1 93 . 1 1 13 13 ALA HB1 H 1 1.397 0.003 . 1 . . . A 12 ALA HB1 . 34033 1 94 . 1 1 13 13 ALA HB2 H 1 1.397 0.003 . 1 . . . A 12 ALA HB2 . 34033 1 95 . 1 1 13 13 ALA HB3 H 1 1.397 0.003 . 1 . . . A 12 ALA HB3 . 34033 1 96 . 1 1 13 13 ALA CA C 13 54.706 0.000 . 1 . . . A 12 ALA CA . 34033 1 97 . 1 1 13 13 ALA CB C 13 21.868 0.000 . 1 . . . A 12 ALA CB . 34033 1 98 . 1 1 13 13 ALA N N 15 120.868 0.000 . 1 . . . A 12 ALA N . 34033 1 99 . 1 1 14 14 THR H H 1 7.700 0.002 . 1 . . . A 13 THR H . 34033 1 100 . 1 1 14 14 THR HA H 1 4.579 0.001 . 1 . . . A 13 THR HA . 34033 1 101 . 1 1 14 14 THR HB H 1 4.827 0.002 . 1 . . . A 13 THR HB . 34033 1 102 . 1 1 14 14 THR HG21 H 1 1.454 0.001 . 1 . . . A 13 THR HG21 . 34033 1 103 . 1 1 14 14 THR HG22 H 1 1.454 0.001 . 1 . . . A 13 THR HG22 . 34033 1 104 . 1 1 14 14 THR HG23 H 1 1.454 0.001 . 1 . . . A 13 THR HG23 . 34033 1 105 . 1 1 14 14 THR CB C 13 70.309 0.000 . 1 . . . A 13 THR CB . 34033 1 106 . 1 1 14 14 THR CG2 C 13 24.477 0.000 . 1 . . . A 13 THR CG2 . 34033 1 107 . 1 1 14 14 THR N N 15 110.064 0.000 . 1 . . . A 13 THR N . 34033 1 108 . 1 1 15 15 PRO HA H 1 4.257 0.000 . 1 . . . A 14 PRO HA . 34033 1 109 . 1 1 15 15 PRO HB2 H 1 1.980 0.004 . 2 . . . A 14 PRO HB2 . 34033 1 110 . 1 1 15 15 PRO HB3 H 1 1.982 0.002 . 2 . . . A 14 PRO HB3 . 34033 1 111 . 1 1 15 15 PRO HG2 H 1 2.261 0.001 . 2 . . . A 14 PRO HG2 . 34033 1 112 . 1 1 15 15 PRO HG3 H 1 2.091 0.007 . 2 . . . A 14 PRO HG3 . 34033 1 113 . 1 1 15 15 PRO HD2 H 1 3.925 0.004 . 2 . . . A 14 PRO HD2 . 34033 1 114 . 1 1 15 15 PRO HD3 H 1 3.985 0.001 . 2 . . . A 14 PRO HD3 . 34033 1 115 . 1 1 15 15 PRO CA C 13 67.775 0.000 . 1 . . . A 14 PRO CA . 34033 1 116 . 1 1 16 16 GLU H H 1 9.074 0.005 . 1 . . . A 15 GLU H . 34033 1 117 . 1 1 16 16 GLU HA H 1 4.167 0.004 . 1 . . . A 15 GLU HA . 34033 1 118 . 1 1 16 16 GLU HB2 H 1 1.973 0.003 . 2 . . . A 15 GLU HB2 . 34033 1 119 . 1 1 16 16 GLU HB3 H 1 2.141 0.003 . 2 . . . A 15 GLU HB3 . 34033 1 120 . 1 1 16 16 GLU HG2 H 1 2.345 0.002 . 2 . . . A 15 GLU HG2 . 34033 1 121 . 1 1 16 16 GLU HG3 H 1 2.420 0.014 . 2 . . . A 15 GLU HG3 . 34033 1 122 . 1 1 16 16 GLU N N 15 116.636 0.000 . 1 . . . A 15 GLU N . 34033 1 123 . 1 1 17 17 LYS H H 1 7.882 0.002 . 1 . . . A 16 LYS H . 34033 1 124 . 1 1 17 17 LYS HA H 1 4.179 0.013 . 1 . . . A 16 LYS HA . 34033 1 125 . 1 1 17 17 LYS HB2 H 1 1.830 0.003 . 2 . . . A 16 LYS HB2 . 34033 1 126 . 1 1 17 17 LYS HB3 H 1 2.076 0.003 . 2 . . . A 16 LYS HB3 . 34033 1 127 . 1 1 17 17 LYS N N 15 120.750 0.000 . 1 . . . A 16 LYS N . 34033 1 128 . 1 1 18 18 LEU H H 1 8.398 0.002 . 1 . . . A 17 LEU H . 34033 1 129 . 1 1 18 18 LEU HA H 1 4.157 0.004 . 1 . . . A 17 LEU HA . 34033 1 130 . 1 1 18 18 LEU HB2 H 1 1.893 0.002 . 2 . . . A 17 LEU HB2 . 34033 1 131 . 1 1 18 18 LEU HB3 H 1 1.653 0.004 . 2 . . . A 17 LEU HB3 . 34033 1 132 . 1 1 18 18 LEU HD11 H 1 0.863 0.001 . 2 . . . A 17 LEU HD11 . 34033 1 133 . 1 1 18 18 LEU HD12 H 1 0.863 0.001 . 2 . . . A 17 LEU HD12 . 34033 1 134 . 1 1 18 18 LEU HD13 H 1 0.863 0.001 . 2 . . . A 17 LEU HD13 . 34033 1 135 . 1 1 18 18 LEU HD21 H 1 0.892 0.001 . 2 . . . A 17 LEU HD21 . 34033 1 136 . 1 1 18 18 LEU HD22 H 1 0.892 0.001 . 2 . . . A 17 LEU HD22 . 34033 1 137 . 1 1 18 18 LEU HD23 H 1 0.892 0.001 . 2 . . . A 17 LEU HD23 . 34033 1 138 . 1 1 18 18 LEU CD1 C 13 25.004 0.000 . 2 . . . A 17 LEU CD1 . 34033 1 139 . 1 1 18 18 LEU CD2 C 13 26.959 0.000 . 2 . . . A 17 LEU CD2 . 34033 1 140 . 1 1 18 18 LEU N N 15 120.611 0.000 . 1 . . . A 17 LEU N . 34033 1 141 . 1 1 19 19 ALA H H 1 8.427 0.003 . 1 . . . A 18 ALA H . 34033 1 142 . 1 1 19 19 ALA HA H 1 4.261 0.003 . 1 . . . A 18 ALA HA . 34033 1 143 . 1 1 19 19 ALA HB1 H 1 1.521 0.005 . 1 . . . A 18 ALA HB1 . 34033 1 144 . 1 1 19 19 ALA HB2 H 1 1.521 0.005 . 1 . . . A 18 ALA HB2 . 34033 1 145 . 1 1 19 19 ALA HB3 H 1 1.521 0.005 . 1 . . . A 18 ALA HB3 . 34033 1 146 . 1 1 19 19 ALA N N 15 121.386 0.000 . 1 . . . A 18 ALA N . 34033 1 147 . 1 1 20 20 LYS H H 1 8.045 0.002 . 1 . . . A 19 LYS H . 34033 1 148 . 1 1 20 20 LYS HA H 1 4.210 0.011 . 1 . . . A 19 LYS HA . 34033 1 149 . 1 1 20 20 LYS HB2 H 1 1.972 0.002 . 2 . . . A 19 LYS HB2 . 34033 1 150 . 1 1 20 20 LYS HB3 H 1 2.045 0.002 . 2 . . . A 19 LYS HB3 . 34033 1 151 . 1 1 20 20 LYS HG2 H 1 1.523 0.007 . 2 . . . A 19 LYS HG2 . 34033 1 152 . 1 1 20 20 LYS HG3 H 1 1.526 0.007 . 2 . . . A 19 LYS HG3 . 34033 1 153 . 1 1 20 20 LYS N N 15 119.950 0.000 . 1 . . . A 19 LYS N . 34033 1 154 . 1 1 21 21 4PH H H 1 7.965 0.006 . 1 . . . A 20 4PH H . 34033 1 155 . 1 1 21 21 4PH H33 H 1 2.289 0.003 . 1 . . . A 20 4PH H33 . 34033 1 156 . 1 1 21 21 4PH H33A H 1 2.289 0.003 . 1 . . . A 20 4PH H33A . 34033 1 157 . 1 1 21 21 4PH H33B H 1 2.289 0.003 . 1 . . . A 20 4PH H33B . 34033 1 158 . 1 1 21 21 4PH C33 C 13 25.153 0.000 . 1 . . . A 20 4PH C33 . 34033 1 159 . 1 1 21 21 4PH N N 15 117.996 0.000 . 1 . . . A 20 4PH N . 34033 1 160 . 1 1 21 21 4PH CA C 13 61.713 0.000 . 1 . . . A 20 4PH CA . 34033 1 161 . 1 1 21 21 4PH CD1 C 13 133.980 0.000 . 1 . . . A 20 4PH CD1 . 34033 1 162 . 1 1 21 21 4PH CD2 C 13 133.980 0.000 . 1 . . . A 20 4PH CD2 . 34033 1 163 . 1 1 21 21 4PH CE1 C 13 134.191 0.000 . 1 . . . A 20 4PH CE1 . 34033 1 164 . 1 1 21 21 4PH CE2 C 13 134.191 0.000 . 1 . . . A 20 4PH CE2 . 34033 1 165 . 1 1 21 21 4PH HA H 1 4.588 0.002 . 1 . . . A 20 4PH HA . 34033 1 166 . 1 1 21 21 4PH HB2 H 1 3.249 0.005 . 2 . . . A 20 4PH HB2 . 34033 1 167 . 1 1 21 21 4PH HB3 H 1 3.174 0.009 . 2 . . . A 20 4PH HB3 . 34033 1 168 . 1 1 21 21 4PH HD1 H 1 7.194 0.003 . 1 . . . A 20 4PH HD1 . 34033 1 169 . 1 1 21 21 4PH HD2 H 1 7.195 0.003 . 1 . . . A 20 4PH HD2 . 34033 1 170 . 1 1 21 21 4PH HE1 H 1 6.974 0.003 . 1 . . . A 20 4PH HE1 . 34033 1 171 . 1 1 21 21 4PH HE2 H 1 6.975 0.005 . 1 . . . A 20 4PH HE2 . 34033 1 172 . 1 1 22 22 GLN H H 1 8.019 0.013 . 1 . . . A 21 GLN H . 34033 1 173 . 1 1 22 22 GLN HA H 1 3.705 0.005 . 1 . . . A 21 GLN HA . 34033 1 174 . 1 1 22 22 GLN HB2 H 1 2.193 0.014 . 2 . . . A 21 GLN HB2 . 34033 1 175 . 1 1 22 22 GLN HB3 H 1 2.180 0.007 . 2 . . . A 21 GLN HB3 . 34033 1 176 . 1 1 22 22 GLN HG2 H 1 2.688 0.000 . 2 . . . A 21 GLN HG2 . 34033 1 177 . 1 1 22 22 GLN HG3 H 1 2.620 0.002 . 2 . . . A 21 GLN HG3 . 34033 1 178 . 1 1 22 22 GLN HE21 H 1 7.092 0.002 . 1 . . . A 21 GLN HE21 . 34033 1 179 . 1 1 22 22 GLN HE22 H 1 7.773 0.002 . 1 . . . A 21 GLN HE22 . 34033 1 180 . 1 1 22 22 GLN CA C 13 60.682 0.000 . 1 . . . A 21 GLN CA . 34033 1 181 . 1 1 22 22 GLN N N 15 114.882 0.000 . 1 . . . A 21 GLN N . 34033 1 182 . 1 1 22 22 GLN NE2 N 15 111.268 0.010 . 1 . . . A 21 GLN NE2 . 34033 1 183 . 1 1 23 23 ALA H H 1 7.974 0.003 . 1 . . . A 22 ALA H . 34033 1 184 . 1 1 23 23 ALA HA H 1 4.235 0.002 . 1 . . . A 22 ALA HA . 34033 1 185 . 1 1 23 23 ALA HB1 H 1 1.563 0.004 . 1 . . . A 22 ALA HB1 . 34033 1 186 . 1 1 23 23 ALA HB2 H 1 1.563 0.004 . 1 . . . A 22 ALA HB2 . 34033 1 187 . 1 1 23 23 ALA HB3 H 1 1.563 0.004 . 1 . . . A 22 ALA HB3 . 34033 1 188 . 1 1 23 23 ALA CB C 13 19.965 0.000 . 1 . . . A 22 ALA CB . 34033 1 189 . 1 1 23 23 ALA N N 15 122.202 0.000 . 1 . . . A 22 ALA N . 34033 1 190 . 1 1 24 24 ASP H H 1 9.186 0.002 . 1 . . . A 23 ASP H . 34033 1 191 . 1 1 24 24 ASP HA H 1 4.427 0.002 . 1 . . . A 23 ASP HA . 34033 1 192 . 1 1 24 24 ASP HB2 H 1 2.845 0.006 . 2 . . . A 23 ASP HB2 . 34033 1 193 . 1 1 24 24 ASP HB3 H 1 2.475 0.005 . 2 . . . A 23 ASP HB3 . 34033 1 194 . 1 1 24 24 ASP N N 15 121.250 0.000 . 1 . . . A 23 ASP N . 34033 1 195 . 1 1 25 25 LEU H H 1 9.086 0.003 . 1 . . . A 24 LEU H . 34033 1 196 . 1 1 25 25 LEU HA H 1 3.916 0.002 . 1 . . . A 24 LEU HA . 34033 1 197 . 1 1 25 25 LEU HB2 H 1 1.571 0.008 . 2 . . . A 24 LEU HB2 . 34033 1 198 . 1 1 25 25 LEU HB3 H 1 0.931 0.003 . 2 . . . A 24 LEU HB3 . 34033 1 199 . 1 1 25 25 LEU HD11 H 1 0.807 0.003 . 2 . . . A 24 LEU HD11 . 34033 1 200 . 1 1 25 25 LEU HD12 H 1 0.807 0.003 . 2 . . . A 24 LEU HD12 . 34033 1 201 . 1 1 25 25 LEU HD13 H 1 0.807 0.003 . 2 . . . A 24 LEU HD13 . 34033 1 202 . 1 1 25 25 LEU HD21 H 1 0.809 0.002 . 2 . . . A 24 LEU HD21 . 34033 1 203 . 1 1 25 25 LEU HD22 H 1 0.809 0.002 . 2 . . . A 24 LEU HD22 . 34033 1 204 . 1 1 25 25 LEU HD23 H 1 0.809 0.002 . 2 . . . A 24 LEU HD23 . 34033 1 205 . 1 1 25 25 LEU CA C 13 59.713 0.000 . 1 . . . A 24 LEU CA . 34033 1 206 . 1 1 25 25 LEU N N 15 123.895 0.000 . 1 . . . A 24 LEU N . 34033 1 207 . 1 1 26 26 ALA H H 1 7.811 0.002 . 1 . . . A 25 ALA H . 34033 1 208 . 1 1 26 26 ALA HA H 1 4.200 0.001 . 1 . . . A 25 ALA HA . 34033 1 209 . 1 1 26 26 ALA HB1 H 1 1.522 0.006 . 1 . . . A 25 ALA HB1 . 34033 1 210 . 1 1 26 26 ALA HB2 H 1 1.522 0.006 . 1 . . . A 25 ALA HB2 . 34033 1 211 . 1 1 26 26 ALA HB3 H 1 1.522 0.006 . 1 . . . A 25 ALA HB3 . 34033 1 212 . 1 1 26 26 ALA N N 15 120.618 0.000 . 1 . . . A 25 ALA N . 34033 1 213 . 1 1 27 27 LYS H H 1 7.931 0.003 . 1 . . . A 26 LYS H . 34033 1 214 . 1 1 27 27 LYS HA H 1 4.108 0.006 . 1 . . . A 26 LYS HA . 34033 1 215 . 1 1 27 27 LYS HB2 H 1 1.928 0.007 . 2 . . . A 26 LYS HB2 . 34033 1 216 . 1 1 27 27 LYS HB3 H 1 2.018 0.007 . 2 . . . A 26 LYS HB3 . 34033 1 217 . 1 1 27 27 LYS HG2 H 1 1.521 0.007 . 2 . . . A 26 LYS HG2 . 34033 1 218 . 1 1 27 27 LYS HG3 H 1 1.520 0.008 . 2 . . . A 26 LYS HG3 . 34033 1 219 . 1 1 27 27 LYS N N 15 118.772 0.000 . 1 . . . A 26 LYS N . 34033 1 220 . 1 1 28 28 4PH H H 1 8.198 0.003 . 1 . . . A 27 4PH H . 34033 1 221 . 1 1 28 28 4PH H33 H 1 2.338 0.001 . 1 . . . A 27 4PH H33 . 34033 1 222 . 1 1 28 28 4PH H33A H 1 2.338 0.001 . 1 . . . A 27 4PH H33A . 34033 1 223 . 1 1 28 28 4PH H33B H 1 2.338 0.001 . 1 . . . A 27 4PH H33B . 34033 1 224 . 1 1 28 28 4PH C33 C 13 25.846 0.000 . 1 . . . A 27 4PH C33 . 34033 1 225 . 1 1 28 28 4PH N N 15 119.122 0.000 . 1 . . . A 27 4PH N . 34033 1 226 . 1 1 28 28 4PH CD1 C 13 133.969 0.000 . 1 . . . A 27 4PH CD1 . 34033 1 227 . 1 1 28 28 4PH CD2 C 13 133.969 0.000 . 1 . . . A 27 4PH CD2 . 34033 1 228 . 1 1 28 28 4PH CE1 C 13 134.237 0.000 . 1 . . . A 27 4PH CE1 . 34033 1 229 . 1 1 28 28 4PH CE2 C 13 134.237 0.000 . 1 . . . A 27 4PH CE2 . 34033 1 230 . 1 1 28 28 4PH HA H 1 4.444 0.007 . 1 . . . A 27 4PH HA . 34033 1 231 . 1 1 28 28 4PH HB2 H 1 3.249 0.004 . 2 . . . A 27 4PH HB2 . 34033 1 232 . 1 1 28 28 4PH HB3 H 1 3.317 0.002 . 2 . . . A 27 4PH HB3 . 34033 1 233 . 1 1 28 28 4PH HD1 H 1 7.066 0.005 . 1 . . . A 27 4PH HD1 . 34033 1 234 . 1 1 28 28 4PH HD2 H 1 7.065 0.005 . 1 . . . A 27 4PH HD2 . 34033 1 235 . 1 1 28 28 4PH HE1 H 1 7.038 0.005 . 1 . . . A 27 4PH HE1 . 34033 1 236 . 1 1 28 28 4PH HE2 H 1 7.038 0.004 . 1 . . . A 27 4PH HE2 . 34033 1 237 . 1 1 29 29 GLN H H 1 8.321 0.002 . 1 . . . A 28 GLN H . 34033 1 238 . 1 1 29 29 GLN HA H 1 3.641 0.003 . 1 . . . A 28 GLN HA . 34033 1 239 . 1 1 29 29 GLN HB2 H 1 2.050 0.003 . 2 . . . A 28 GLN HB2 . 34033 1 240 . 1 1 29 29 GLN HB3 H 1 2.184 0.003 . 2 . . . A 28 GLN HB3 . 34033 1 241 . 1 1 29 29 GLN HG2 H 1 2.561 0.011 . 2 . . . A 28 GLN HG2 . 34033 1 242 . 1 1 29 29 GLN HG3 H 1 2.681 0.015 . 2 . . . A 28 GLN HG3 . 34033 1 243 . 1 1 29 29 GLN HE21 H 1 7.490 0.015 . 1 . . . A 28 GLN HE21 . 34033 1 244 . 1 1 29 29 GLN HE22 H 1 6.997 0.003 . 1 . . . A 28 GLN HE22 . 34033 1 245 . 1 1 29 29 GLN CA C 13 60.727 0.000 . 1 . . . A 28 GLN CA . 34033 1 246 . 1 1 29 29 GLN N N 15 115.082 0.000 . 1 . . . A 28 GLN N . 34033 1 247 . 1 1 29 29 GLN NE2 N 15 109.316 0.002 . 1 . . . A 28 GLN NE2 . 34033 1 248 . 1 1 30 30 LYS H H 1 7.708 0.002 . 1 . . . A 29 LYS H . 34033 1 249 . 1 1 30 30 LYS HA H 1 4.099 0.004 . 1 . . . A 29 LYS HA . 34033 1 250 . 1 1 30 30 LYS HB2 H 1 1.906 0.002 . 2 . . . A 29 LYS HB2 . 34033 1 251 . 1 1 30 30 LYS HB3 H 1 2.046 0.006 . 2 . . . A 29 LYS HB3 . 34033 1 252 . 1 1 30 30 LYS N N 15 120.479 0.000 . 1 . . . A 29 LYS N . 34033 1 253 . 1 1 31 31 ASP H H 1 8.935 0.002 . 1 . . . A 30 ASP H . 34033 1 254 . 1 1 31 31 ASP HA H 1 4.325 0.007 . 1 . . . A 30 ASP HA . 34033 1 255 . 1 1 31 31 ASP HB2 H 1 2.756 0.003 . 2 . . . A 30 ASP HB2 . 34033 1 256 . 1 1 31 31 ASP HB3 H 1 2.525 0.003 . 2 . . . A 30 ASP HB3 . 34033 1 257 . 1 1 31 31 ASP N N 15 119.619 0.000 . 1 . . . A 30 ASP N . 34033 1 258 . 1 1 32 32 LEU H H 1 8.709 0.003 . 1 . . . A 31 LEU H . 34033 1 259 . 1 1 32 32 LEU HA H 1 3.840 0.003 . 1 . . . A 31 LEU HA . 34033 1 260 . 1 1 32 32 LEU HB2 H 1 1.481 0.002 . 2 . . . A 31 LEU HB2 . 34033 1 261 . 1 1 32 32 LEU HB3 H 1 1.381 0.001 . 2 . . . A 31 LEU HB3 . 34033 1 262 . 1 1 32 32 LEU HD11 H 1 1.013 0.004 . 2 . . . A 31 LEU HD11 . 34033 1 263 . 1 1 32 32 LEU HD12 H 1 1.013 0.004 . 2 . . . A 31 LEU HD12 . 34033 1 264 . 1 1 32 32 LEU HD13 H 1 1.013 0.004 . 2 . . . A 31 LEU HD13 . 34033 1 265 . 1 1 32 32 LEU HD21 H 1 0.762 0.003 . 2 . . . A 31 LEU HD21 . 34033 1 266 . 1 1 32 32 LEU HD22 H 1 0.762 0.003 . 2 . . . A 31 LEU HD22 . 34033 1 267 . 1 1 32 32 LEU HD23 H 1 0.762 0.003 . 2 . . . A 31 LEU HD23 . 34033 1 268 . 1 1 32 32 LEU CA C 13 59.492 0.000 . 1 . . . A 31 LEU CA . 34033 1 269 . 1 1 32 32 LEU N N 15 120.711 0.000 . 1 . . . A 31 LEU N . 34033 1 270 . 1 1 33 33 ALA H H 1 7.600 0.002 . 1 . . . A 32 ALA H . 34033 1 271 . 1 1 33 33 ALA HA H 1 4.111 0.002 . 1 . . . A 32 ALA HA . 34033 1 272 . 1 1 33 33 ALA HB1 H 1 1.509 0.003 . 1 . . . A 32 ALA HB1 . 34033 1 273 . 1 1 33 33 ALA HB2 H 1 1.509 0.003 . 1 . . . A 32 ALA HB2 . 34033 1 274 . 1 1 33 33 ALA HB3 H 1 1.509 0.003 . 1 . . . A 32 ALA HB3 . 34033 1 275 . 1 1 33 33 ALA N N 15 121.106 0.000 . 1 . . . A 32 ALA N . 34033 1 276 . 1 1 34 34 ASP H H 1 8.161 0.002 . 1 . . . A 33 ASP H . 34033 1 277 . 1 1 34 34 ASP HA H 1 4.433 0.001 . 1 . . . A 33 ASP HA . 34033 1 278 . 1 1 34 34 ASP HB2 H 1 2.677 0.007 . 2 . . . A 33 ASP HB2 . 34033 1 279 . 1 1 34 34 ASP HB3 H 1 2.679 0.004 . 2 . . . A 33 ASP HB3 . 34033 1 280 . 1 1 34 34 ASP N N 15 116.322 0.000 . 1 . . . A 33 ASP N . 34033 1 281 . 1 1 35 35 4PH H H 1 7.976 0.003 . 1 . . . A 34 4PH H . 34033 1 282 . 1 1 35 35 4PH H33 H 1 2.285 0.005 . 1 . . . A 34 4PH H33 . 34033 1 283 . 1 1 35 35 4PH H33A H 1 2.285 0.005 . 1 . . . A 34 4PH H33A . 34033 1 284 . 1 1 35 35 4PH H33B H 1 2.285 0.005 . 1 . . . A 34 4PH H33B . 34033 1 285 . 1 1 35 35 4PH C33 C 13 25.271 0.000 . 1 . . . A 34 4PH C33 . 34033 1 286 . 1 1 35 35 4PH N N 15 119.991 0.000 . 1 . . . A 34 4PH N . 34033 1 287 . 1 1 35 35 4PH CD1 C 13 134.080 0.000 . 1 . . . A 34 4PH CD1 . 34033 1 288 . 1 1 35 35 4PH CD2 C 13 134.080 0.000 . 1 . . . A 34 4PH CD2 . 34033 1 289 . 1 1 35 35 4PH CE1 C 13 134.034 0.000 . 1 . . . A 34 4PH CE1 . 34033 1 290 . 1 1 35 35 4PH CE2 C 13 134.034 0.000 . 1 . . . A 34 4PH CE2 . 34033 1 291 . 1 1 35 35 4PH HA H 1 4.235 0.007 . 1 . . . A 34 4PH HA . 34033 1 292 . 1 1 35 35 4PH HB2 H 1 3.197 0.005 . 2 . . . A 34 4PH HB2 . 34033 1 293 . 1 1 35 35 4PH HB3 H 1 3.092 0.004 . 2 . . . A 34 4PH HB3 . 34033 1 294 . 1 1 35 35 4PH HD1 H 1 7.186 0.007 . 1 . . . A 34 4PH HD1 . 34033 1 295 . 1 1 35 35 4PH HD2 H 1 7.189 0.004 . 1 . . . A 34 4PH HD2 . 34033 1 296 . 1 1 35 35 4PH HE1 H 1 7.168 0.004 . 1 . . . A 34 4PH HE1 . 34033 1 297 . 1 1 35 35 4PH HE2 H 1 7.167 0.004 . 1 . . . A 34 4PH HE2 . 34033 1 stop_ save_