data_34032 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34032 _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. . . 34032 2 K. Hudson K. L. . . 34032 3 C. Williams C. . . . 34032 4 G. Bartlett G. G. . . 34032 5 J. Heal J. W. . . 34032 6 R. Sessions R. B. . . 34032 7 M. Crump M. P. . . 34032 8 D. Woolfson D. N. . . 34032 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' . 34032 'STRUCTURAL PROTEIN' . 34032 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34032 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 34032 '15N chemical shifts' 32 34032 '1H chemical shifts' 227 34032 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' 34032 1 . . 2017-05-12 2016-08-08 original author 'original release' 34032 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LO3 'BMRB Entry Tracking System' 34032 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34032 _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. . . 34032 1 2 C. Williams C. . . . 34032 1 3 K. Hudson K. L. . . 34032 1 4 G. Bartlett G. G. . . 34032 1 5 J. Heal J. W. . . 34032 1 6 K. 'Porter Goff' K. L. . . 34032 1 7 R. Sessions R. B. . . 34032 1 8 M. Crump M. P. . . 34032 1 9 D. Woolfson D. N. . . 34032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34032 _Assembly.ID 1 _Assembly.Name PPaOMe _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 . . . . . . 34032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34032 _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 3849.365 _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 . 34032 1 2 . PRO . 34032 1 3 . PRO . 34032 1 4 . THR . 34032 1 5 . LYS . 34032 1 6 . PRO . 34032 1 7 . THR . 34032 1 8 . LYS . 34032 1 9 . PRO . 34032 1 10 . GLY . 34032 1 11 . ASP . 34032 1 12 . ASN . 34032 1 13 . ALA . 34032 1 14 . THR . 34032 1 15 . PRO . 34032 1 16 . GLU . 34032 1 17 . LYS . 34032 1 18 . LEU . 34032 1 19 . ALA . 34032 1 20 . LYS . 34032 1 21 . 0A1 . 34032 1 22 . GLN . 34032 1 23 . ALA . 34032 1 24 . ASP . 34032 1 25 . LEU . 34032 1 26 . ALA . 34032 1 27 . LYS . 34032 1 28 . 0A1 . 34032 1 29 . GLN . 34032 1 30 . LYS . 34032 1 31 . ASP . 34032 1 32 . LEU . 34032 1 33 . ALA . 34032 1 34 . ASP . 34032 1 35 . 0A1 . 34032 1 36 . NH2 . 34032 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 34032 1 . PRO 2 2 34032 1 . PRO 3 3 34032 1 . THR 4 4 34032 1 . LYS 5 5 34032 1 . PRO 6 6 34032 1 . THR 7 7 34032 1 . LYS 8 8 34032 1 . PRO 9 9 34032 1 . GLY 10 10 34032 1 . ASP 11 11 34032 1 . ASN 12 12 34032 1 . ALA 13 13 34032 1 . THR 14 14 34032 1 . PRO 15 15 34032 1 . GLU 16 16 34032 1 . LYS 17 17 34032 1 . LEU 18 18 34032 1 . ALA 19 19 34032 1 . LYS 20 20 34032 1 . 0A1 21 21 34032 1 . GLN 22 22 34032 1 . ALA 23 23 34032 1 . ASP 24 24 34032 1 . LEU 25 25 34032 1 . ALA 26 26 34032 1 . LYS 27 27 34032 1 . 0A1 28 28 34032 1 . GLN 29 29 34032 1 . LYS 30 30 34032 1 . ASP 31 31 34032 1 . LEU 32 32 34032 1 . ALA 33 33 34032 1 . ASP 34 34 34032 1 . 0A1 35 35 34032 1 . NH2 36 36 34032 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 34032 _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 . . . . . . . . . . . . . 34032 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 34032 _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' . . . . . . . . . . . . . . . . 34032 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_0A1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_0A1 _Chem_comp.Entry_ID 34032 _Chem_comp.ID 0A1 _Chem_comp.Provenance PDB _Chem_comp.Name O-methyl-L-tyrosine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 0A1 _Chem_comp.PDB_code 0A1 _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 Y _Chem_comp.Three_letter_code 0A1 _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 14 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)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 TYR _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 O3' _Chem_comp.Formula_weight 195.215 _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 1ATL _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 COc1ccc(C[C@H](N)C(O)=O)cc1 SMILES_CANONICAL CACTVS 3.341 34032 0A1 COc1ccc(C[CH](N)C(O)=O)cc1 SMILES CACTVS 3.341 34032 0A1 COc1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34032 0A1 COc1ccc(cc1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34032 0A1 GEYBMYRBIABFTA-VIFPVBQESA-N InChIKey InChI 1.03 34032 0A1 InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 InChI InChI 1.03 34032 0A1 O=C(O)C(N)Cc1ccc(OC)cc1 SMILES ACDLabs 10.04 34032 0A1 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-amino-3-(4-methoxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34032 0A1 O-methyl-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 34032 0A1 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 . . . . 2.996 . 24.288 . 1.416 . 1.926 1.356 0.957 1 . 34032 0A1 CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.076 . 25.718 . 1.656 . 2.098 -0.006 0.434 2 . 34032 0A1 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.753 . 26.233 . 2.249 . 1.305 -0.157 -0.866 3 . 34032 0A1 CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 1.229 . 25.499 . 3.471 . -0.168 -0.024 -0.575 4 . 34032 0A1 CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 1.887 . 24.384 . 3.984 . -0.771 1.219 -0.622 5 . 34032 0A1 CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 1.430 . 23.741 . 5.113 . -2.121 1.343 -0.354 6 . 34032 0A1 CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 0.296 . 24.204 . 5.753 . -2.871 0.220 -0.039 7 . 34032 0A1 OH OH OH OH . O . . N 0 . . . 1 no no . . . . -0.147 . 23.545 . 6.882 . -4.199 0.340 0.224 8 . 34032 0A1 CM CM CM CM . C . . N 0 . . . 1 no no . . . . 0.366 . 23.343 . 8.201 . -4.908 -0.860 0.541 9 . 34032 0A1 CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . -0.382 . 25.312 . 5.264 . -2.263 -1.026 0.007 10 . 34032 0A1 CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 0.086 . 25.947 . 4.128 . -0.914 -1.146 -0.266 11 . 34032 0A1 C C C C . C . . N 0 . . . 1 no no . . . . 4.287 . 26.030 . 2.551 . 3.558 -0.261 0.164 12 . 34032 0A1 O O O O . O . . N 0 . . . 1 no no . . . . 4.793 . 25.085 . 3.184 . 4.319 0.669 0.031 13 . 34032 0A1 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 4.782 . 27.169 . 2.561 . 4.014 -1.520 0.071 14 . 34032 0A1 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 2.978 . 24.115 . 0.431 . 2.257 2.042 0.295 15 . 34032 0A1 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 3.793 . 23.838 . 1.818 . 0.964 1.529 1.206 16 . 34032 0A1 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.227 . 26.248 . 0.704 . 1.733 -0.725 1.167 17 . 34032 0A1 HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 1.914 . 27.281 . 2.543 . 1.608 0.619 -1.568 18 . 34032 0A1 HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 0.997 . 26.079 . 1.465 . 1.502 -1.137 -1.300 19 . 34032 0A1 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 5.561 . 27.172 . 3.105 . 4.959 -1.633 -0.103 20 . 34032 0A1 HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 2.773 . 24.016 . 3.487 . -0.187 2.093 -0.867 21 . 34032 0A1 HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . -0.445 . 26.806 . 3.744 . -0.442 -2.117 -0.235 22 . 34032 0A1 HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 1.955 . 22.879 . 5.496 . -2.592 2.315 -0.391 23 . 34032 0A1 HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . -1.267 . 25.675 . 5.766 . -2.845 -1.903 0.252 24 . 34032 0A1 HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 1.464 . 23.291 . 8.164 . -5.956 -0.624 0.728 25 . 34032 0A1 HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 0.060 . 24.180 . 8.845 . -4.837 -1.556 -0.295 26 . 34032 0A1 HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . -0.032 . 22.402 . 8.609 . -4.473 -1.314 1.431 27 . 34032 0A1 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 CA no N 1 . 34032 0A1 2 . SING N HN1 no N 2 . 34032 0A1 3 . SING N HN2 no N 3 . 34032 0A1 4 . SING CA C no N 4 . 34032 0A1 5 . SING CA CB no N 5 . 34032 0A1 6 . SING CA HA no N 6 . 34032 0A1 7 . SING CB CG no N 7 . 34032 0A1 8 . SING CB HBC1 no N 8 . 34032 0A1 9 . SING CB HBC2 no N 9 . 34032 0A1 10 . SING CG CD1 yes N 10 . 34032 0A1 11 . DOUB CG CD2 yes N 11 . 34032 0A1 12 . DOUB CD1 CE1 yes N 12 . 34032 0A1 13 . SING CD1 HD1 no N 13 . 34032 0A1 14 . SING CE1 CZ yes N 14 . 34032 0A1 15 . SING CE1 HE1 no N 15 . 34032 0A1 16 . SING CZ OH no N 16 . 34032 0A1 17 . SING OH CM no N 17 . 34032 0A1 18 . SING CM HMC1 no N 18 . 34032 0A1 19 . SING CM HMC2 no N 19 . 34032 0A1 20 . SING CM HMC3 no N 20 . 34032 0A1 21 . DOUB CE2 CZ yes N 21 . 34032 0A1 22 . SING CE2 HE2 no N 22 . 34032 0A1 23 . SING CD2 CE2 yes N 23 . 34032 0A1 24 . SING CD2 HD2 no N 24 . 34032 0A1 25 . SING C OXT no N 25 . 34032 0A1 26 . DOUB C O no N 26 . 34032 0A1 27 . SING HXT OXT no N 27 . 34032 0A1 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34032 _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 34032 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34032 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34032 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34032 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34032 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34032 ACE O=CC SMILES ACDLabs 10.04 34032 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 34032 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34032 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 . 34032 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34032 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34032 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34032 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34032 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34032 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34032 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 . 34032 ACE 2 . SING C CH3 no N 2 . 34032 ACE 3 . SING C H no N 3 . 34032 ACE 4 . SING CH3 H1 no N 4 . 34032 ACE 5 . SING CH3 H2 no N 5 . 34032 ACE 6 . SING CH3 H3 no N 6 . 34032 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34032 _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 34032 NH2 N SMILES ACDLabs 10.04 34032 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34032 NH2 [NH2] SMILES CACTVS 3.341 34032 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34032 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34032 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34032 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 34032 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34032 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 . 34032 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34032 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34032 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 . 34032 NH2 2 . SING N HN2 no N 2 . 34032 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34032 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM NA PPalpha_OMe, 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 . . . . 34032 1 2 Na2HPO4 'natural abundance' . . . . . . 8.2 . . mM . . . . 34032 1 3 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 34032 1 4 NaOH 'natural abundance' . . . . . . 13.7 . . mM . . . . 34032 1 5 PPalpha_OMe 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34032 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 34032 _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 34032 1 pH 7.4 . pH 34032 1 pressure 1 . atm 34032 1 temperature 278 . K 34032 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34032 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34032 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34032 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34032 _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 . . 34032 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34032 2 'peak picking' 34032 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34032 _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' . . 34032 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34032 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34032 _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' . . 34032 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34032 4 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 34032 _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 34032 _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 34032 _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 . . . 34032 1 2 NMR_spectrometer_2 Bruker AvanceIII . 900 . . . 34032 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 34032 _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 . . . . . . . . . . . . . . . . 34032 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34032 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34032 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34032 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34032 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34032 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34032 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34032 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 34032 _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 . . . . . 34032 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34032 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34032 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 34032 _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 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 34032 1 2 '2D 1H-1H NOESY' . . isotropic 34032 1 3 '2D 1H-1H TOCSY' . . isotropic 34032 1 4 '2D 1H-15N HSQC' . . isotropic 34032 1 5 '2D 1H-13C HSQC' . . isotropic 34032 1 6 '2D DQF-COSY' . . isotropic 34032 1 7 '2D 1H-1H NOESY' . . isotropic 34032 1 8 '2D 1H-1H NOESY' . . isotropic 34032 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 2.087 0.002 . 1 . . . A 0 ACE H1 . 34032 1 2 . 1 1 1 1 ACE H2 H 1 2.087 0.002 . 1 . . . A 0 ACE H2 . 34032 1 3 . 1 1 1 1 ACE H3 H 1 2.087 0.002 . 1 . . . A 0 ACE H3 . 34032 1 4 . 1 1 1 1 ACE CH3 C 13 25.987 0.000 . 1 . . . A 0 ACE CH3 . 34032 1 5 . 1 1 2 2 PRO HA H 1 3.496 0.001 . 1 . . . A 1 PRO HA . 34032 1 6 . 1 1 2 2 PRO HB2 H 1 1.855 0.007 . 2 . . . A 1 PRO HB2 . 34032 1 7 . 1 1 2 2 PRO HB3 H 1 1.700 0.004 . 2 . . . A 1 PRO HB3 . 34032 1 8 . 1 1 2 2 PRO HG2 H 1 1.861 0.005 . 2 . . . A 1 PRO HG2 . 34032 1 9 . 1 1 2 2 PRO HG3 H 1 1.861 0.005 . 2 . . . A 1 PRO HG3 . 34032 1 10 . 1 1 2 2 PRO HD2 H 1 3.441 0.002 . 2 . . . A 1 PRO HD2 . 34032 1 11 . 1 1 2 2 PRO HD3 H 1 3.564 0.002 . 2 . . . A 1 PRO HD3 . 34032 1 12 . 1 1 2 2 PRO CA C 13 62.471 0.000 . 1 . . . A 1 PRO CA . 34032 1 13 . 1 1 2 2 PRO CD C 13 53.074 0.080 . 1 . . . A 1 PRO CD . 34032 1 14 . 1 1 3 3 PRO HA H 1 4.515 0.001 . 1 . . . A 2 PRO HA . 34032 1 15 . 1 1 3 3 PRO HB2 H 1 2.081 0.004 . 2 . . . A 2 PRO HB2 . 34032 1 16 . 1 1 3 3 PRO HB3 H 1 2.442 0.005 . 2 . . . A 2 PRO HB3 . 34032 1 17 . 1 1 3 3 PRO HG2 H 1 1.612 0.008 . 2 . . . A 2 PRO HG2 . 34032 1 18 . 1 1 3 3 PRO HG3 H 1 1.613 0.006 . 2 . . . A 2 PRO HG3 . 34032 1 19 . 1 1 3 3 PRO HD2 H 1 3.477 0.003 . 2 . . . A 2 PRO HD2 . 34032 1 20 . 1 1 3 3 PRO HD3 H 1 3.077 0.008 . 2 . . . A 2 PRO HD3 . 34032 1 21 . 1 1 4 4 THR H H 1 8.676 0.002 . 1 . . . A 3 THR H . 34032 1 22 . 1 1 4 4 THR HA H 1 4.112 0.002 . 1 . . . A 3 THR HA . 34032 1 23 . 1 1 4 4 THR HB H 1 3.939 0.003 . 1 . . . A 3 THR HB . 34032 1 24 . 1 1 4 4 THR HG21 H 1 1.194 0.003 . 1 . . . A 3 THR HG21 . 34032 1 25 . 1 1 4 4 THR HG22 H 1 1.194 0.003 . 1 . . . A 3 THR HG22 . 34032 1 26 . 1 1 4 4 THR HG23 H 1 1.194 0.003 . 1 . . . A 3 THR HG23 . 34032 1 27 . 1 1 4 4 THR CA C 13 64.284 0.000 . 1 . . . A 3 THR CA . 34032 1 28 . 1 1 4 4 THR CB C 13 72.155 0.000 . 1 . . . A 3 THR CB . 34032 1 29 . 1 1 4 4 THR CG2 C 13 23.790 0.000 . 1 . . . A 3 THR CG2 . 34032 1 30 . 1 1 4 4 THR N N 15 117.149 0.000 . 1 . . . A 3 THR N . 34032 1 31 . 1 1 5 5 LYS H H 1 8.804 0.011 . 1 . . . A 4 LYS H . 34032 1 32 . 1 1 5 5 LYS HA H 1 2.949 0.004 . 1 . . . A 4 LYS HA . 34032 1 33 . 1 1 5 5 LYS HB2 H 1 1.076 0.005 . 2 . . . A 4 LYS HB2 . 34032 1 34 . 1 1 5 5 LYS HB3 H 1 1.140 0.000 . 2 . . . A 4 LYS HB3 . 34032 1 35 . 1 1 5 5 LYS HG2 H 1 1.197 0.006 . 1 . . . A 4 LYS HG2 . 34032 1 36 . 1 1 5 5 LYS HG3 H 1 1.196 0.006 . 1 . . . A 4 LYS HG3 . 34032 1 37 . 1 1 5 5 LYS HD2 H 1 0.603 0.005 . 2 . . . A 4 LYS HD2 . 34032 1 38 . 1 1 5 5 LYS HD3 H 1 1.517 0.007 . 2 . . . A 4 LYS HD3 . 34032 1 39 . 1 1 5 5 LYS HE2 H 1 2.836 0.001 . 2 . . . A 4 LYS HE2 . 34032 1 40 . 1 1 5 5 LYS HE3 H 1 2.836 0.001 . 2 . . . A 4 LYS HE3 . 34032 1 41 . 1 1 5 5 LYS CA C 13 56.666 0.000 . 1 . . . A 4 LYS CA . 34032 1 42 . 1 1 5 5 LYS N N 15 129.174 0.000 . 1 . . . A 4 LYS N . 34032 1 43 . 1 1 6 6 PRO HA H 1 4.542 0.003 . 1 . . . A 5 PRO HA . 34032 1 44 . 1 1 6 6 PRO HB2 H 1 2.390 0.003 . 2 . . . A 5 PRO HB2 . 34032 1 45 . 1 1 6 6 PRO HB3 H 1 2.116 0.006 . 2 . . . A 5 PRO HB3 . 34032 1 46 . 1 1 6 6 PRO HG2 H 1 1.701 0.004 . 2 . . . A 5 PRO HG2 . 34032 1 47 . 1 1 6 6 PRO HG3 H 1 1.739 0.000 . 2 . . . A 5 PRO HG3 . 34032 1 48 . 1 1 6 6 PRO HD2 H 1 3.259 0.003 . 2 . . . A 5 PRO HD2 . 34032 1 49 . 1 1 6 6 PRO HD3 H 1 3.157 0.004 . 2 . . . A 5 PRO HD3 . 34032 1 50 . 1 1 7 7 THR H H 1 8.768 0.002 . 1 . . . A 6 THR H . 34032 1 51 . 1 1 7 7 THR HA H 1 4.299 0.002 . 1 . . . A 6 THR HA . 34032 1 52 . 1 1 7 7 THR HB H 1 3.941 0.002 . 1 . . . A 6 THR HB . 34032 1 53 . 1 1 7 7 THR HG21 H 1 1.140 0.002 . 1 . . . A 6 THR HG21 . 34032 1 54 . 1 1 7 7 THR HG22 H 1 1.140 0.002 . 1 . . . A 6 THR HG22 . 34032 1 55 . 1 1 7 7 THR HG23 H 1 1.140 0.002 . 1 . . . A 6 THR HG23 . 34032 1 56 . 1 1 7 7 THR CA C 13 63.553 0.000 . 1 . . . A 6 THR CA . 34032 1 57 . 1 1 7 7 THR N N 15 115.782 0.000 . 1 . . . A 6 THR N . 34032 1 58 . 1 1 8 8 LYS H H 1 8.780 0.016 . 1 . . . A 7 LYS H . 34032 1 59 . 1 1 8 8 LYS HA H 1 3.324 0.004 . 1 . . . A 7 LYS HA . 34032 1 60 . 1 1 8 8 LYS HB2 H 1 1.552 0.001 . 1 . . . A 7 LYS HB2 . 34032 1 61 . 1 1 8 8 LYS HG2 H 1 0.992 0.004 . 1 . . . A 7 LYS HG2 . 34032 1 62 . 1 1 8 8 LYS HG3 H 1 0.992 0.004 . 1 . . . A 7 LYS HG3 . 34032 1 63 . 1 1 8 8 LYS HD2 H 1 1.307 0.003 . 2 . . . A 7 LYS HD2 . 34032 1 64 . 1 1 8 8 LYS HD3 H 1 1.411 0.003 . 2 . . . A 7 LYS HD3 . 34032 1 65 . 1 1 8 8 LYS HE2 H 1 2.938 0.004 . 1 . . . A 7 LYS HE2 . 34032 1 66 . 1 1 8 8 LYS HE3 H 1 2.939 0.004 . 1 . . . A 7 LYS HE3 . 34032 1 67 . 1 1 8 8 LYS CA C 13 56.970 0.000 . 1 . . . A 7 LYS CA . 34032 1 68 . 1 1 8 8 LYS N N 15 127.647 0.000 . 1 . . . A 7 LYS N . 34032 1 69 . 1 1 9 9 PRO HA H 1 4.361 0.002 . 1 . . . A 8 PRO HA . 34032 1 70 . 1 1 9 9 PRO HB2 H 1 1.778 0.005 . 2 . . . A 8 PRO HB2 . 34032 1 71 . 1 1 9 9 PRO HB3 H 1 2.158 0.007 . 2 . . . A 8 PRO HB3 . 34032 1 72 . 1 1 9 9 PRO HG2 H 1 1.687 0.013 . 2 . . . A 8 PRO HG2 . 34032 1 73 . 1 1 9 9 PRO HG3 H 1 1.688 0.015 . 2 . . . A 8 PRO HG3 . 34032 1 74 . 1 1 9 9 PRO HD2 H 1 2.819 0.005 . 2 . . . A 8 PRO HD2 . 34032 1 75 . 1 1 9 9 PRO HD3 H 1 2.975 0.013 . 2 . . . A 8 PRO HD3 . 34032 1 76 . 1 1 9 9 PRO CA C 13 64.661 0.000 . 1 . . . A 8 PRO CA . 34032 1 77 . 1 1 10 10 GLY H H 1 8.373 0.001 . 1 . . . A 9 GLY H . 34032 1 78 . 1 1 10 10 GLY HA2 H 1 4.017 0.006 . 2 . . . A 9 GLY HA2 . 34032 1 79 . 1 1 10 10 GLY HA3 H 1 3.883 0.006 . 2 . . . A 9 GLY HA3 . 34032 1 80 . 1 1 10 10 GLY CA C 13 46.234 0.025 . 1 . . . A 9 GLY CA . 34032 1 81 . 1 1 10 10 GLY N N 15 107.116 0.000 . 1 . . . A 9 GLY N . 34032 1 82 . 1 1 11 11 ASP H H 1 8.547 0.001 . 1 . . . A 10 ASP H . 34032 1 83 . 1 1 11 11 ASP HA H 1 4.335 0.007 . 1 . . . A 10 ASP HA . 34032 1 84 . 1 1 11 11 ASP HB2 H 1 2.654 0.008 . 2 . . . A 10 ASP HB2 . 34032 1 85 . 1 1 11 11 ASP HB3 H 1 2.523 0.003 . 2 . . . A 10 ASP HB3 . 34032 1 86 . 1 1 11 11 ASP N N 15 118.154 0.000 . 1 . . . A 10 ASP N . 34032 1 87 . 1 1 12 12 ASN H H 1 8.649 0.001 . 1 . . . A 11 ASN H . 34032 1 88 . 1 1 12 12 ASN HA H 1 4.672 0.001 . 1 . . . A 11 ASN HA . 34032 1 89 . 1 1 12 12 ASN HB2 H 1 2.862 0.002 . 1 . . . A 11 ASN HB2 . 34032 1 90 . 1 1 12 12 ASN HB3 H 1 2.862 0.002 . 1 . . . A 11 ASN HB3 . 34032 1 91 . 1 1 12 12 ASN HD21 H 1 7.725 0.001 . 1 . . . A 11 ASN HD21 . 34032 1 92 . 1 1 12 12 ASN HD22 H 1 7.026 0.000 . 1 . . . A 11 ASN HD22 . 34032 1 93 . 1 1 12 12 ASN CA C 13 54.762 0.000 . 1 . . . A 11 ASN CA . 34032 1 94 . 1 1 12 12 ASN CB C 13 39.575 0.000 . 1 . . . A 11 ASN CB . 34032 1 95 . 1 1 12 12 ASN N N 15 115.114 0.000 . 1 . . . A 11 ASN N . 34032 1 96 . 1 1 12 12 ASN ND2 N 15 112.473 0.003 . 1 . . . A 11 ASN ND2 . 34032 1 97 . 1 1 13 13 ALA H H 1 7.444 0.001 . 1 . . . A 12 ALA H . 34032 1 98 . 1 1 13 13 ALA HA H 1 4.291 0.001 . 1 . . . A 12 ALA HA . 34032 1 99 . 1 1 13 13 ALA HB1 H 1 1.394 0.002 . 1 . . . A 12 ALA HB1 . 34032 1 100 . 1 1 13 13 ALA HB2 H 1 1.394 0.002 . 1 . . . A 12 ALA HB2 . 34032 1 101 . 1 1 13 13 ALA HB3 H 1 1.394 0.002 . 1 . . . A 12 ALA HB3 . 34032 1 102 . 1 1 13 13 ALA CA C 13 54.600 0.000 . 1 . . . A 12 ALA CA . 34032 1 103 . 1 1 13 13 ALA CB C 13 21.874 0.000 . 1 . . . A 12 ALA CB . 34032 1 104 . 1 1 13 13 ALA N N 15 121.220 0.000 . 1 . . . A 12 ALA N . 34032 1 105 . 1 1 14 14 THR H H 1 7.723 0.002 . 1 . . . A 13 THR H . 34032 1 106 . 1 1 14 14 THR HA H 1 4.575 0.001 . 1 . . . A 13 THR HA . 34032 1 107 . 1 1 14 14 THR HB H 1 4.830 0.001 . 1 . . . A 13 THR HB . 34032 1 108 . 1 1 14 14 THR HG21 H 1 1.454 0.001 . 1 . . . A 13 THR HG21 . 34032 1 109 . 1 1 14 14 THR HG22 H 1 1.454 0.001 . 1 . . . A 13 THR HG22 . 34032 1 110 . 1 1 14 14 THR HG23 H 1 1.454 0.001 . 1 . . . A 13 THR HG23 . 34032 1 111 . 1 1 14 14 THR CA C 13 61.786 0.000 . 1 . . . A 13 THR CA . 34032 1 112 . 1 1 14 14 THR CB C 13 70.428 0.000 . 1 . . . A 13 THR CB . 34032 1 113 . 1 1 14 14 THR N N 15 110.544 0.000 . 1 . . . A 13 THR N . 34032 1 114 . 1 1 15 15 PRO HA H 1 4.253 0.002 . 1 . . . A 14 PRO HA . 34032 1 115 . 1 1 15 15 PRO HB2 H 1 1.977 0.005 . 2 . . . A 14 PRO HB2 . 34032 1 116 . 1 1 15 15 PRO HB3 H 1 1.978 0.003 . 2 . . . A 14 PRO HB3 . 34032 1 117 . 1 1 15 15 PRO HG2 H 1 2.261 0.002 . 2 . . . A 14 PRO HG2 . 34032 1 118 . 1 1 15 15 PRO HG3 H 1 2.091 0.004 . 2 . . . A 14 PRO HG3 . 34032 1 119 . 1 1 15 15 PRO HD2 H 1 3.983 0.002 . 2 . . . A 14 PRO HD2 . 34032 1 120 . 1 1 15 15 PRO HD3 H 1 3.925 0.003 . 2 . . . A 14 PRO HD3 . 34032 1 121 . 1 1 15 15 PRO CA C 13 67.795 0.000 . 1 . . . A 14 PRO CA . 34032 1 122 . 1 1 15 15 PRO CD C 13 52.382 0.000 . 1 . . . A 14 PRO CD . 34032 1 123 . 1 1 16 16 GLU H H 1 9.071 0.001 . 1 . . . A 15 GLU H . 34032 1 124 . 1 1 16 16 GLU HA H 1 4.162 0.004 . 1 . . . A 15 GLU HA . 34032 1 125 . 1 1 16 16 GLU HB2 H 1 2.140 0.002 . 2 . . . A 15 GLU HB2 . 34032 1 126 . 1 1 16 16 GLU HB3 H 1 1.970 0.002 . 2 . . . A 15 GLU HB3 . 34032 1 127 . 1 1 16 16 GLU HG2 H 1 2.418 0.013 . 2 . . . A 15 GLU HG2 . 34032 1 128 . 1 1 16 16 GLU HG3 H 1 2.339 0.001 . 2 . . . A 15 GLU HG3 . 34032 1 129 . 1 1 16 16 GLU CG C 13 38.681 0.022 . 1 . . . A 15 GLU CG . 34032 1 130 . 1 1 16 16 GLU N N 15 117.006 0.000 . 1 . . . A 15 GLU N . 34032 1 131 . 1 1 17 17 LYS H H 1 7.873 0.001 . 1 . . . A 16 LYS H . 34032 1 132 . 1 1 17 17 LYS HA H 1 4.180 0.018 . 1 . . . A 16 LYS HA . 34032 1 133 . 1 1 17 17 LYS HB2 H 1 1.837 0.004 . 2 . . . A 16 LYS HB2 . 34032 1 134 . 1 1 17 17 LYS HB3 H 1 2.077 0.002 . 2 . . . A 16 LYS HB3 . 34032 1 135 . 1 1 17 17 LYS N N 15 121.320 0.000 . 1 . . . A 16 LYS N . 34032 1 136 . 1 1 18 18 LEU H H 1 8.407 0.007 . 1 . . . A 17 LEU H . 34032 1 137 . 1 1 18 18 LEU HA H 1 4.145 0.004 . 1 . . . A 17 LEU HA . 34032 1 138 . 1 1 18 18 LEU HB2 H 1 1.878 0.002 . 2 . . . A 17 LEU HB2 . 34032 1 139 . 1 1 18 18 LEU HB3 H 1 1.658 0.004 . 2 . . . A 17 LEU HB3 . 34032 1 140 . 1 1 18 18 LEU HD11 H 1 0.867 0.006 . 2 . . . A 17 LEU HD11 . 34032 1 141 . 1 1 18 18 LEU HD12 H 1 0.867 0.006 . 2 . . . A 17 LEU HD12 . 34032 1 142 . 1 1 18 18 LEU HD13 H 1 0.867 0.006 . 2 . . . A 17 LEU HD13 . 34032 1 143 . 1 1 18 18 LEU HD21 H 1 0.891 0.003 . 2 . . . A 17 LEU HD21 . 34032 1 144 . 1 1 18 18 LEU HD22 H 1 0.891 0.003 . 2 . . . A 17 LEU HD22 . 34032 1 145 . 1 1 18 18 LEU HD23 H 1 0.891 0.003 . 2 . . . A 17 LEU HD23 . 34032 1 146 . 1 1 18 18 LEU N N 15 121.053 0.000 . 1 . . . A 17 LEU N . 34032 1 147 . 1 1 19 19 ALA H H 1 8.426 0.005 . 1 . . . A 18 ALA H . 34032 1 148 . 1 1 19 19 ALA HA H 1 4.249 0.004 . 1 . . . A 18 ALA HA . 34032 1 149 . 1 1 19 19 ALA HB1 H 1 1.517 0.003 . 1 . . . A 18 ALA HB1 . 34032 1 150 . 1 1 19 19 ALA HB2 H 1 1.517 0.003 . 1 . . . A 18 ALA HB2 . 34032 1 151 . 1 1 19 19 ALA HB3 H 1 1.517 0.003 . 1 . . . A 18 ALA HB3 . 34032 1 152 . 1 1 19 19 ALA N N 15 121.613 0.000 . 1 . . . A 18 ALA N . 34032 1 153 . 1 1 20 20 LYS H H 1 8.036 0.002 . 1 . . . A 19 LYS H . 34032 1 154 . 1 1 20 20 LYS HA H 1 4.207 0.003 . 1 . . . A 19 LYS HA . 34032 1 155 . 1 1 20 20 LYS HB2 H 1 1.970 0.002 . 2 . . . A 19 LYS HB2 . 34032 1 156 . 1 1 20 20 LYS HB3 H 1 2.036 0.004 . 2 . . . A 19 LYS HB3 . 34032 1 157 . 1 1 20 20 LYS N N 15 120.275 0.000 . 1 . . . A 19 LYS N . 34032 1 158 . 1 1 21 21 0A1 N N 15 118.290 0.000 . 1 . . . A 20 0A1 N . 34032 1 159 . 1 1 21 21 0A1 CD1 C 13 135.192 0.000 . 1 . . . A 20 0A1 CD1 . 34032 1 160 . 1 1 21 21 0A1 CD2 C 13 135.192 0.000 . 1 . . . A 20 0A1 CD2 . 34032 1 161 . 1 1 21 21 0A1 CE1 C 13 118.285 0.000 . 1 . . . A 20 0A1 CE1 . 34032 1 162 . 1 1 21 21 0A1 CE2 C 13 118.285 0.000 . 1 . . . A 20 0A1 CE2 . 34032 1 163 . 1 1 21 21 0A1 CM C 13 59.823 0.000 . 1 . . . A 20 0A1 CM . 34032 1 164 . 1 1 21 21 0A1 HA H 1 4.591 0.002 . 1 . . . A 20 0A1 HA . 34032 1 165 . 1 1 21 21 0A1 HBC1 H 1 3.035 0.000 . 1 . . . A 20 0A1 HBC1 . 34032 1 166 . 1 1 21 21 0A1 HBC2 H 1 3.193 0.038 . 1 . . . A 20 0A1 HBC2 . 34032 1 167 . 1 1 21 21 0A1 HD1 H 1 7.254 0.003 . 1 . . . A 20 0A1 HD1 . 34032 1 168 . 1 1 21 21 0A1 HD2 H 1 7.253 0.003 . 1 . . . A 20 0A1 HD2 . 34032 1 169 . 1 1 21 21 0A1 HE1 H 1 6.716 0.003 . 1 . . . A 20 0A1 HE1 . 34032 1 170 . 1 1 21 21 0A1 HE2 H 1 6.717 0.004 . 1 . . . A 20 0A1 HE2 . 34032 1 171 . 1 1 21 21 0A1 HMC1 H 1 3.768 0.001 . 1 . . . A 20 0A1 HMC1 . 34032 1 172 . 1 1 21 21 0A1 HMC2 H 1 3.768 0.001 . 1 . . . A 20 0A1 HMC2 . 34032 1 173 . 1 1 21 21 0A1 HMC3 H 1 3.768 0.001 . 1 . . . A 20 0A1 HMC3 . 34032 1 174 . 1 1 22 22 GLN H H 1 8.092 0.001 . 1 . . . A 21 GLN H . 34032 1 175 . 1 1 22 22 GLN HA H 1 3.661 0.002 . 1 . . . A 21 GLN HA . 34032 1 176 . 1 1 22 22 GLN HB2 H 1 2.204 0.006 . 2 . . . A 21 GLN HB2 . 34032 1 177 . 1 1 22 22 GLN HB3 H 1 2.171 0.011 . 2 . . . A 21 GLN HB3 . 34032 1 178 . 1 1 22 22 GLN HG2 H 1 2.624 0.002 . 1 . . . A 21 GLN HG2 . 34032 1 179 . 1 1 22 22 GLN HG3 H 1 2.624 0.002 . 1 . . . A 21 GLN HG3 . 34032 1 180 . 1 1 22 22 GLN HE21 H 1 7.761 0.001 . 1 . . . A 21 GLN HE21 . 34032 1 181 . 1 1 22 22 GLN HE22 H 1 7.097 0.001 . 1 . . . A 21 GLN HE22 . 34032 1 182 . 1 1 22 22 GLN CA C 13 60.753 0.000 . 1 . . . A 21 GLN CA . 34032 1 183 . 1 1 22 22 GLN N N 15 115.760 0.000 . 1 . . . A 21 GLN N . 34032 1 184 . 1 1 22 22 GLN NE2 N 15 111.415 0.005 . 1 . . . A 21 GLN NE2 . 34032 1 185 . 1 1 23 23 ALA H H 1 7.985 0.006 . 1 . . . A 22 ALA H . 34032 1 186 . 1 1 23 23 ALA HA H 1 4.236 0.003 . 1 . . . A 22 ALA HA . 34032 1 187 . 1 1 23 23 ALA HB1 H 1 1.563 0.003 . 1 . . . A 22 ALA HB1 . 34032 1 188 . 1 1 23 23 ALA HB2 H 1 1.563 0.003 . 1 . . . A 22 ALA HB2 . 34032 1 189 . 1 1 23 23 ALA HB3 H 1 1.563 0.003 . 1 . . . A 22 ALA HB3 . 34032 1 190 . 1 1 23 23 ALA CB C 13 19.947 0.000 . 1 . . . A 22 ALA CB . 34032 1 191 . 1 1 23 23 ALA N N 15 122.593 0.000 . 1 . . . A 22 ALA N . 34032 1 192 . 1 1 24 24 ASP H H 1 9.223 0.001 . 1 . . . A 23 ASP H . 34032 1 193 . 1 1 24 24 ASP HA H 1 4.426 0.004 . 1 . . . A 23 ASP HA . 34032 1 194 . 1 1 24 24 ASP HB2 H 1 2.850 0.002 . 2 . . . A 23 ASP HB2 . 34032 1 195 . 1 1 24 24 ASP HB3 H 1 2.465 0.015 . 2 . . . A 23 ASP HB3 . 34032 1 196 . 1 1 24 24 ASP N N 15 121.498 0.000 . 1 . . . A 23 ASP N . 34032 1 197 . 1 1 25 25 LEU H H 1 9.145 0.001 . 1 . . . A 24 LEU H . 34032 1 198 . 1 1 25 25 LEU HA H 1 3.916 0.004 . 1 . . . A 24 LEU HA . 34032 1 199 . 1 1 25 25 LEU HB2 H 1 1.424 0.022 . 2 . . . A 24 LEU HB2 . 34032 1 200 . 1 1 25 25 LEU HB3 H 1 1.597 0.005 . 2 . . . A 24 LEU HB3 . 34032 1 201 . 1 1 25 25 LEU HD11 H 1 0.867 0.002 . 2 . . . A 24 LEU HD11 . 34032 1 202 . 1 1 25 25 LEU HD12 H 1 0.867 0.002 . 2 . . . A 24 LEU HD12 . 34032 1 203 . 1 1 25 25 LEU HD13 H 1 0.867 0.002 . 2 . . . A 24 LEU HD13 . 34032 1 204 . 1 1 25 25 LEU HD21 H 1 0.788 0.008 . 2 . . . A 24 LEU HD21 . 34032 1 205 . 1 1 25 25 LEU HD22 H 1 0.788 0.008 . 2 . . . A 24 LEU HD22 . 34032 1 206 . 1 1 25 25 LEU HD23 H 1 0.788 0.008 . 2 . . . A 24 LEU HD23 . 34032 1 207 . 1 1 25 25 LEU CA C 13 59.793 0.000 . 1 . . . A 24 LEU CA . 34032 1 208 . 1 1 25 25 LEU N N 15 124.356 0.000 . 1 . . . A 24 LEU N . 34032 1 209 . 1 1 26 26 ALA H H 1 7.799 0.001 . 1 . . . A 25 ALA H . 34032 1 210 . 1 1 26 26 ALA HA H 1 4.202 0.000 . 1 . . . A 25 ALA HA . 34032 1 211 . 1 1 26 26 ALA HB1 H 1 1.517 0.003 . 1 . . . A 25 ALA HB1 . 34032 1 212 . 1 1 26 26 ALA HB2 H 1 1.517 0.003 . 1 . . . A 25 ALA HB2 . 34032 1 213 . 1 1 26 26 ALA HB3 H 1 1.517 0.003 . 1 . . . A 25 ALA HB3 . 34032 1 214 . 1 1 26 26 ALA N N 15 121.057 0.000 . 1 . . . A 25 ALA N . 34032 1 215 . 1 1 27 27 LYS H H 1 7.933 0.001 . 1 . . . A 26 LYS H . 34032 1 216 . 1 1 27 27 LYS HA H 1 4.106 0.008 . 1 . . . A 26 LYS HA . 34032 1 217 . 1 1 27 27 LYS HB2 H 1 2.014 0.004 . 2 . . . A 26 LYS HB2 . 34032 1 218 . 1 1 27 27 LYS HB3 H 1 1.929 0.005 . 2 . . . A 26 LYS HB3 . 34032 1 219 . 1 1 27 27 LYS HG2 H 1 1.520 0.002 . 1 . . . A 26 LYS HG2 . 34032 1 220 . 1 1 27 27 LYS HG3 H 1 1.520 0.002 . 1 . . . A 26 LYS HG3 . 34032 1 221 . 1 1 27 27 LYS N N 15 119.219 0.000 . 1 . . . A 26 LYS N . 34032 1 222 . 1 1 28 28 0A1 N N 15 119.392 0.000 . 1 . . . A 27 0A1 N . 34032 1 223 . 1 1 28 28 0A1 CD1 C 13 135.481 0.000 . 1 . . . A 27 0A1 CD1 . 34032 1 224 . 1 1 28 28 0A1 CD2 C 13 135.481 0.000 . 1 . . . A 27 0A1 CD2 . 34032 1 225 . 1 1 28 28 0A1 CE1 C 13 118.440 0.000 . 1 . . . A 27 0A1 CE1 . 34032 1 226 . 1 1 28 28 0A1 CE2 C 13 118.440 0.000 . 1 . . . A 27 0A1 CE2 . 34032 1 227 . 1 1 28 28 0A1 CM C 13 59.874 0.000 . 1 . . . A 27 0A1 CM . 34032 1 228 . 1 1 28 28 0A1 HA H 1 4.429 0.004 . 1 . . . A 27 0A1 HA . 34032 1 229 . 1 1 28 28 0A1 HBC1 H 1 3.321 0.001 . 2 . . . A 27 0A1 HBC1 . 34032 1 230 . 1 1 28 28 0A1 HBC2 H 1 3.256 0.001 . 2 . . . A 27 0A1 HBC2 . 34032 1 231 . 1 1 28 28 0A1 HD1 H 1 7.112 0.003 . 1 . . . A 27 0A1 HD1 . 34032 1 232 . 1 1 28 28 0A1 HD2 H 1 7.111 0.002 . 1 . . . A 27 0A1 HD2 . 34032 1 233 . 1 1 28 28 0A1 HE1 H 1 6.808 0.002 . 1 . . . A 27 0A1 HE1 . 34032 1 234 . 1 1 28 28 0A1 HE2 H 1 6.808 0.002 . 1 . . . A 27 0A1 HE2 . 34032 1 235 . 1 1 28 28 0A1 HMC1 H 1 3.815 0.006 . 1 . . . A 27 0A1 HMC1 . 34032 1 236 . 1 1 28 28 0A1 HMC2 H 1 3.815 0.006 . 1 . . . A 27 0A1 HMC2 . 34032 1 237 . 1 1 28 28 0A1 HMC3 H 1 3.815 0.006 . 1 . . . A 27 0A1 HMC3 . 34032 1 238 . 1 1 29 29 GLN H H 1 8.376 0.001 . 1 . . . A 28 GLN H . 34032 1 239 . 1 1 29 29 GLN HA H 1 3.606 0.003 . 1 . . . A 28 GLN HA . 34032 1 240 . 1 1 29 29 GLN HB2 H 1 2.204 0.006 . 1 . . . A 28 GLN HB2 . 34032 1 241 . 1 1 29 29 GLN HB3 H 1 2.204 0.006 . 1 . . . A 28 GLN HB3 . 34032 1 242 . 1 1 29 29 GLN HG2 H 1 2.705 0.003 . 2 . . . A 28 GLN HG2 . 34032 1 243 . 1 1 29 29 GLN HG3 H 1 2.575 0.003 . 2 . . . A 28 GLN HG3 . 34032 1 244 . 1 1 29 29 GLN HE21 H 1 7.531 0.001 . 1 . . . A 28 GLN HE21 . 34032 1 245 . 1 1 29 29 GLN HE22 H 1 7.017 0.001 . 1 . . . A 28 GLN HE22 . 34032 1 246 . 1 1 29 29 GLN CA C 13 60.777 0.000 . 1 . . . A 28 GLN CA . 34032 1 247 . 1 1 29 29 GLN N N 15 115.966 0.000 . 1 . . . A 28 GLN N . 34032 1 248 . 1 1 29 29 GLN NE2 N 15 109.667 0.009 . 1 . . . A 28 GLN NE2 . 34032 1 249 . 1 1 30 30 LYS H H 1 7.658 0.001 . 1 . . . A 29 LYS H . 34032 1 250 . 1 1 30 30 LYS HA H 1 4.101 0.005 . 1 . . . A 29 LYS HA . 34032 1 251 . 1 1 30 30 LYS HB2 H 1 1.911 0.007 . 2 . . . A 29 LYS HB2 . 34032 1 252 . 1 1 30 30 LYS HB3 H 1 2.052 0.003 . 2 . . . A 29 LYS HB3 . 34032 1 253 . 1 1 30 30 LYS HG2 H 1 1.513 0.005 . 2 . . . A 29 LYS HG2 . 34032 1 254 . 1 1 30 30 LYS HG3 H 1 1.514 0.006 . 2 . . . A 29 LYS HG3 . 34032 1 255 . 1 1 30 30 LYS N N 15 120.923 0.000 . 1 . . . A 29 LYS N . 34032 1 256 . 1 1 31 31 ASP H H 1 9.001 0.002 . 1 . . . A 30 ASP H . 34032 1 257 . 1 1 31 31 ASP HA H 1 4.322 0.003 . 1 . . . A 30 ASP HA . 34032 1 258 . 1 1 31 31 ASP HB2 H 1 2.519 0.002 . 2 . . . A 30 ASP HB2 . 34032 1 259 . 1 1 31 31 ASP HB3 H 1 2.747 0.002 . 2 . . . A 30 ASP HB3 . 34032 1 260 . 1 1 31 31 ASP N N 15 120.000 0.000 . 1 . . . A 30 ASP N . 34032 1 261 . 1 1 32 32 LEU H H 1 8.846 0.001 . 1 . . . A 31 LEU H . 34032 1 262 . 1 1 32 32 LEU HA H 1 3.830 0.007 . 1 . . . A 31 LEU HA . 34032 1 263 . 1 1 32 32 LEU HB2 H 1 1.509 0.007 . 2 . . . A 31 LEU HB2 . 34032 1 264 . 1 1 32 32 LEU HB3 H 1 0.896 0.002 . 2 . . . A 31 LEU HB3 . 34032 1 265 . 1 1 32 32 LEU HD11 H 1 0.752 0.015 . 2 . . . A 31 LEU HD11 . 34032 1 266 . 1 1 32 32 LEU HD12 H 1 0.752 0.015 . 2 . . . A 31 LEU HD12 . 34032 1 267 . 1 1 32 32 LEU HD13 H 1 0.752 0.015 . 2 . . . A 31 LEU HD13 . 34032 1 268 . 1 1 32 32 LEU HD21 H 1 0.791 0.003 . 2 . . . A 31 LEU HD21 . 34032 1 269 . 1 1 32 32 LEU HD22 H 1 0.791 0.003 . 2 . . . A 31 LEU HD22 . 34032 1 270 . 1 1 32 32 LEU HD23 H 1 0.791 0.003 . 2 . . . A 31 LEU HD23 . 34032 1 271 . 1 1 32 32 LEU N N 15 121.342 0.000 . 1 . . . A 31 LEU N . 34032 1 272 . 1 1 33 33 ALA H H 1 7.595 0.001 . 1 . . . A 32 ALA H . 34032 1 273 . 1 1 33 33 ALA HA H 1 4.110 0.003 . 1 . . . A 32 ALA HA . 34032 1 274 . 1 1 33 33 ALA HB1 H 1 1.519 0.002 . 1 . . . A 32 ALA HB1 . 34032 1 275 . 1 1 33 33 ALA HB2 H 1 1.519 0.002 . 1 . . . A 32 ALA HB2 . 34032 1 276 . 1 1 33 33 ALA HB3 H 1 1.519 0.002 . 1 . . . A 32 ALA HB3 . 34032 1 277 . 1 1 33 33 ALA N N 15 121.669 0.000 . 1 . . . A 32 ALA N . 34032 1 278 . 1 1 34 34 ASP H H 1 8.136 0.001 . 1 . . . A 33 ASP H . 34032 1 279 . 1 1 34 34 ASP HA H 1 4.430 0.001 . 1 . . . A 33 ASP HA . 34032 1 280 . 1 1 34 34 ASP HB2 H 1 2.696 0.002 . 1 . . . A 33 ASP HB2 . 34032 1 281 . 1 1 34 34 ASP HB3 H 1 2.696 0.002 . 1 . . . A 33 ASP HB3 . 34032 1 282 . 1 1 34 34 ASP N N 15 116.623 0.000 . 1 . . . A 33 ASP N . 34032 1 283 . 1 1 35 35 0A1 N N 15 120.599 0.000 . 1 . . . A 34 0A1 N . 34032 1 284 . 1 1 35 35 0A1 CD1 C 13 135.315 0.000 . 1 . . . A 34 0A1 CD1 . 34032 1 285 . 1 1 35 35 0A1 CD2 C 13 135.315 0.000 . 1 . . . A 34 0A1 CD2 . 34032 1 286 . 1 1 35 35 0A1 CE1 C 13 118.714 0.000 . 1 . . . A 34 0A1 CE1 . 34032 1 287 . 1 1 35 35 0A1 CE2 C 13 118.714 0.000 . 1 . . . A 34 0A1 CE2 . 34032 1 288 . 1 1 35 35 0A1 CM C 13 59.877 0.000 . 1 . . . A 34 0A1 CM . 34032 1 289 . 1 1 35 35 0A1 HA H 1 4.185 0.002 . 1 . . . A 34 0A1 HA . 34032 1 290 . 1 1 35 35 0A1 HBC1 H 1 3.221 0.003 . 2 . . . A 34 0A1 HBC1 . 34032 1 291 . 1 1 35 35 0A1 HBC2 H 1 3.085 0.002 . 2 . . . A 34 0A1 HBC2 . 34032 1 292 . 1 1 35 35 0A1 HD1 H 1 7.249 0.003 . 1 . . . A 34 0A1 HD1 . 34032 1 293 . 1 1 35 35 0A1 HD2 H 1 7.248 0.002 . 1 . . . A 34 0A1 HD2 . 34032 1 294 . 1 1 35 35 0A1 HE1 H 1 6.912 0.001 . 1 . . . A 34 0A1 HE1 . 34032 1 295 . 1 1 35 35 0A1 HE2 H 1 6.912 0.001 . 1 . . . A 34 0A1 HE2 . 34032 1 296 . 1 1 35 35 0A1 HMC1 H 1 3.801 0.001 . 1 . . . A 34 0A1 HMC1 . 34032 1 297 . 1 1 35 35 0A1 HMC2 H 1 3.801 0.001 . 1 . . . A 34 0A1 HMC2 . 34032 1 298 . 1 1 35 35 0A1 HMC3 H 1 3.801 0.001 . 1 . . . A 34 0A1 HMC3 . 34032 1 stop_ save_