data_17618 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17618 _Entry.Title ; 1H and 15N assignments of WALP19-P10 peptide in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-02 _Entry.Accession_date 2011-05-02 _Entry.Last_release_date 2012-04-11 _Entry.Original_release_date 2012-04-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Vitaly Vostrikov . V. . 17618 2 Joseph Courtney . M. . 17618 3 James Hinton . F. . 17618 4 Roger Koeppe . E. II 17618 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17618 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Proline distortion' . 17618 'SDS micelle' . 17618 'Synthetic sequence' . 17618 Transmembrane . 17618 'WALP peptide' . 17618 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17618 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 23 17618 '1H chemical shifts' 155 17618 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-04-11 2011-05-02 original author . 17618 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17619 'WALP19-P10 in SDS micelles' 17618 PDB 2LCN 'BMRB Entry Tracking System' 17618 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17618 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Comparison of Proline Substitutions at Positions 8 and 10 in WALP19' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Vitaly Vostrikov . V. . 17618 1 2 Joseph Courtney . M. . 17618 1 3 James Hinton . F. . 17618 1 4 Roger Koeppe . E. II 17618 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17618 _Assembly.ID 1 _Assembly.Name 'WALP19-P10 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 WALP19-P10 1 $WALP19-P10 A . yes native no no . . . 17618 1 2 'ACETYL GROUP' 2 $ACE B . yes native no no . . . 17618 1 3 ETHANOLAMINE 3 $ETA C . yes native no no . . . 17618 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WALP19-P10 _Entity.Sf_category entity _Entity.Sf_framecode WALP19-P10 _Entity.Entry_ID 17618 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name WALP19-P10 _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 GWWLALALAPALALALWWA _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2093.538 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2LCN . "1h And 15n Assignments Of Walp19-P10 Peptide In Sds Micelles" . . . . . 100.00 21 100.00 100.00 1.04e+00 . . . . 17618 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 17618 1 2 . TRP . 17618 1 3 . TRP . 17618 1 4 . LEU . 17618 1 5 . ALA . 17618 1 6 . LEU . 17618 1 7 . ALA . 17618 1 8 . LEU . 17618 1 9 . ALA . 17618 1 10 . PRO . 17618 1 11 . ALA . 17618 1 12 . LEU . 17618 1 13 . ALA . 17618 1 14 . LEU . 17618 1 15 . ALA . 17618 1 16 . LEU . 17618 1 17 . TRP . 17618 1 18 . TRP . 17618 1 19 . ALA . 17618 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17618 1 . TRP 2 2 17618 1 . TRP 3 3 17618 1 . LEU 4 4 17618 1 . ALA 5 5 17618 1 . LEU 6 6 17618 1 . ALA 7 7 17618 1 . LEU 8 8 17618 1 . ALA 9 9 17618 1 . PRO 10 10 17618 1 . ALA 11 11 17618 1 . LEU 12 12 17618 1 . ALA 13 13 17618 1 . LEU 14 14 17618 1 . ALA 15 15 17618 1 . LEU 16 16 17618 1 . TRP 17 17 17618 1 . TRP 18 18 17618 1 . ALA 19 19 17618 1 stop_ save_ save_ACE _Entity.Sf_category entity _Entity.Sf_framecode ACE _Entity.Entry_ID 17618 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ACE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ACE _Entity.Nonpolymer_comp_label $chem_comp_ACE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 17618 2 stop_ save_ save_ETA _Entity.Sf_category entity _Entity.Sf_framecode ETA _Entity.Entry_ID 17618 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ETA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ETA _Entity.Nonpolymer_comp_label $chem_comp_ETA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ETA . 17618 3 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 17618 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $WALP19-P10 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthetic sequence' . . 17618 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 17618 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $WALP19-P10 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17618 1 2 2 $ACE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17618 1 3 3 $ETA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17618 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 17618 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula '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 PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 6 12:40:48 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 17618 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17618 ACE CC=O SMILES_CANONICAL CACTVS 3.341 17618 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17618 ACE IKHGUXGNUITLKF-UHFFFAOYAB InChIKey InChI 1.02b 17618 ACE InChI=1/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.02b 17618 ACE O=CC SMILES ACDLabs 10.04 17618 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 17618 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17618 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 . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 17618 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 17618 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 17618 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 17618 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 17618 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 17618 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 17618 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 . 17618 ACE 2 . SING C CH3 no N 2 . 17618 ACE 3 . SING C H no N 3 . 17618 ACE 4 . SING CH3 H1 no N 4 . 17618 ACE 5 . SING CH3 H2 no N 5 . 17618 ACE 6 . SING CH3 H3 no N 6 . 17618 ACE stop_ save_ save_chem_comp_ETA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ETA _Chem_comp.Entry_ID 17618 _Chem_comp.ID ETA _Chem_comp.Provenance . _Chem_comp.Name ETHANOLAMINE _Chem_comp.Type 'L-peptide COOH carboxy terminus' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ETA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2010-03-12 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ETA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H7 N O' _Chem_comp.Formula_weight 61.083 _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 RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 6 12:45:45 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CO)N SMILES 'OpenEye OEToolkits' 1.7.0 17618 ETA C(CO)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17618 ETA HZAXFHJVJLSVMW-UHFFFAOYSA-N InChIKey InChI 1.02 17618 ETA InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 InChI InChI 1.02 17618 ETA NCCO SMILES CACTVS 3.370 17618 ETA NCCO SMILES_CANONICAL CACTVS 3.370 17618 ETA OCCN SMILES ACDLabs 12.01 17618 ETA 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 2-aminoethanol 'SYSTEMATIC NAME' ACDLabs 12.01 17618 ETA 2-azanylethanol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17618 ETA 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 . . C . . N 0 . . . . no no . . . . -12.690 . 2.113 . 24.488 . -0.711 0.612 -0.308 1 . 17618 ETA N . N . . N . . N 0 . . . . no no . . . . -12.852 . 1.252 . 23.311 . -1.468 -0.574 0.114 2 . 17618 ETA CB . CB . . C . . N 0 . . . . no no . . . . -13.061 . 3.561 . 24.312 . 0.681 0.581 0.327 3 . 17618 ETA O . O . . O . . N 0 . . . . no no . . . . -14.518 . 3.634 . 24.649 . 1.412 -0.536 -0.184 4 . 17618 ETA HA1 . HA1 . . H . . N 0 . . . . no no . . . . -13.334 . 1.705 . 25.281 . -0.615 0.615 -1.394 5 . 17618 ETA HA2 . HA2 . . H . . N 0 . . . . no no . . . . -11.628 . 2.081 . 24.772 . -1.236 1.511 0.013 6 . 17618 ETA HN1 . HN1 . . H . . N 0 . . . . no no . . . . -12.578 . 0.318 . 23.540 . -1.515 -0.634 1.120 7 . 17618 ETA HN2 . HN2 . . H . . N 0 . . . . no no . . . . -13.810 . 1.257 . 23.024 . -2.392 -0.577 -0.293 8 . 17618 ETA HB1 . HB1 . . H . . N 0 . . . . no no . . . . -12.470 . 4.203 . 24.982 . 1.211 1.502 0.086 9 . 17618 ETA HB2 . HB2 . . H . . N 0 . . . . no no . . . . -12.879 . 3.891 . 23.278 . 0.585 0.488 1.408 10 . 17618 ETA HO . HO . . H . . N 0 . . . . no no . . . . -14.820 . 4.530 . 24.558 . 2.306 -0.619 0.176 11 . 17618 ETA 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 CA N no N 1 . 17618 ETA 2 . SING CA CB no N 2 . 17618 ETA 3 . SING CA HA1 no N 3 . 17618 ETA 4 . SING CA HA2 no N 4 . 17618 ETA 5 . SING N HN1 no N 5 . 17618 ETA 6 . SING N HN2 no N 6 . 17618 ETA 7 . SING CB O no N 7 . 17618 ETA 8 . SING CB HB1 no N 8 . 17618 ETA 9 . SING CB HB2 no N 9 . 17618 ETA 10 . SING O HO no N 10 . 17618 ETA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17618 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Structural studies' _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 WALP19-P10 'natural abundance' . . 1 $WALP19-P10 . . 7.1 . . mM . . . . 17618 1 2 SDS '[U-100% 2H]' . . . . . . 465 . . mM . . . . 17618 1 3 TFE '[U-100% 2H]' . . . . . . 3.4 . . % . . . . 17618 1 4 H2O 'natural abundance' . . . . . . 88.3 . . % . . . . 17618 1 5 D2O 'natural abundance' . . . . . . 8.3 . . % . . . . 17618 1 6 'potassium phosphate' 'natural abundance' . . . . . . 32 . . uM . . . . 17618 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17618 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Relaxation studies (selective 15N labeling)' _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 WALP19-P10 '[U-100% 15N]' . . 1 $WALP19-P10 . . 3.2 . . mM . . . . 17618 2 2 SDS '[U-100% 2H]' . . . . . . 400 . . mM . . . . 17618 2 3 TFE '[U-100% 2H]' . . . . . . 3.4 . . % . . . . 17618 2 4 H2O 'natural abundance' . . . . . . 88.3 . . % . . . . 17618 2 5 D2O 'natural abundance' . . . . . . 8.3 . . % . . . . 17618 2 6 'potassium phosphate' 'natural abundance' . . . . . . 32 . . uM . . . . 17618 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17618 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Relaxation studies (selective 15N labeling)' _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 WALP19-P10 '[U-100% 15N]' . . 1 $WALP19-P10 . . 3.2 . . mM . . . . 17618 3 2 SDS '[U-100% 2H]' . . . . . . 400 . . mM . . . . 17618 3 3 TFE '[U-100% 2H]' . . . . . . 3.4 . . % . . . . 17618 3 4 H2O 'natural abundance' . . . . . . 88.3 . . % . . . . 17618 3 5 D2O 'natural abundance' . . . . . . 8.3 . . % . . . . 17618 3 6 'potassium phosphate' 'natural abundance' . . . . . . 32 . . uM . . . . 17618 3 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 17618 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Structural and Relaxation studies' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 17618 1 temperature 273 . K 17618 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17618 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17618 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17618 1 processing 17618 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17618 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17618 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17618 2 'data analysis' 17618 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17618 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17618 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17618 3 'structure solution' 17618 3 stop_ save_ save_Relax _Software.Sf_category software _Software.Sf_framecode Relax _Software.Entry_ID 17618 _Software.ID 4 _Software.Name Relax _Software.Version 1.3.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Edward d'Auvergne' . . 17618 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Model-free analysis' 17618 4 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 17618 _Software.ID 5 _Software.Name PSVS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 17618 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17618 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17618 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17618 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 17618 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 17618 1 2 spectrometer_2 Bruker Avance . 700 . . . 17618 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 17618 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 4 '2D 1H-15N HSQC T1' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 5 '2D 1H-15N HSQC T2' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 6 '2D 1H-15N HSQC NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 7 '2D 1H-15N HSQC T1' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 8 '2D 1H-15N HSQC T2' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 9 '2D 1H-15N HSQC NOE' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17618 1 10 '2D 1H-15N HSQC T1' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17618 1 11 '2D 1H-15N HSQC T2' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17618 1 12 '2D 1H-15N HSQC NOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17618 1 13 '2D 1H-15N HSQC T1' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17618 1 14 '2D 1H-15N HSQC T2' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17618 1 15 '2D 1H-15N HSQC NOE' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17618 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17618 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . . . . . 17618 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 24.9 external direct 1 . . . . . . . . . 17618 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17618 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17618 1 3 '2D 1H-1H NOESY' . . . 17618 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 6.98 0.001 15 1 . . . A 1 GLY H . 17618 1 2 . 1 1 1 1 GLY HA2 H 1 3.92 0.028 22 2 . . . A 1 GLY HA2 . 17618 1 3 . 1 1 1 1 GLY HA3 H 1 3.92 0.028 22 2 . . . A 1 GLY HA3 . 17618 1 4 . 1 1 1 1 GLY N N 15 111.20 0.00 1 1 . . . A 1 GLY N . 17618 1 5 . 1 1 2 2 TRP H H 1 8.08 0.002 14 1 . . . A 2 TRP H . 17618 1 6 . 1 1 2 2 TRP HA H 1 4.42 0.005 14 1 . . . A 2 TRP HA . 17618 1 7 . 1 1 2 2 TRP HB2 H 1 3.34 0.003 13 1 . . . A 2 TRP HB2 . 17618 1 8 . 1 1 2 2 TRP HB3 H 1 3.44 0.007 13 1 . . . A 2 TRP HB3 . 17618 1 9 . 1 1 2 2 TRP HD1 H 1 7.52 0.002 11 1 . . . A 2 TRP HD1 . 17618 1 10 . 1 1 2 2 TRP HE1 H 1 10.08 0.001 4 1 . . . A 2 TRP HE1 . 17618 1 11 . 1 1 2 2 TRP HE3 H 1 7.59 0.001 12 1 . . . A 2 TRP HE3 . 17618 1 12 . 1 1 2 2 TRP HZ2 H 1 7.58 0.026 16 1 . . . A 2 TRP HZ2 . 17618 1 13 . 1 1 2 2 TRP N N 15 119.50 0.00 1 1 . . . A 2 TRP N . 17618 1 14 . 1 1 2 2 TRP NE1 N 15 128.40 0.00 1 1 . . . A 2 TRP NE1 . 17618 1 15 . 1 1 3 3 TRP H H 1 7.18 0.003 10 1 . . . A 3 TRP H . 17618 1 16 . 1 1 3 3 TRP HA H 1 4.36 0.005 20 1 . . . A 3 TRP HA . 17618 1 17 . 1 1 3 3 TRP HB2 H 1 3.06 0.159 13 1 . . . A 3 TRP HB2 . 17618 1 18 . 1 1 3 3 TRP HB3 H 1 3.41 0.003 9 1 . . . A 3 TRP HB3 . 17618 1 19 . 1 1 3 3 TRP HD1 H 1 7.27 0.002 10 1 . . . A 3 TRP HD1 . 17618 1 20 . 1 1 3 3 TRP HE1 H 1 10.11 0.002 12 1 . . . A 3 TRP HE1 . 17618 1 21 . 1 1 3 3 TRP HE3 H 1 7.07 0.003 7 1 . . . A 3 TRP HE3 . 17618 1 22 . 1 1 3 3 TRP HZ2 H 1 7.61 0.001 3 1 . . . A 3 TRP HZ2 . 17618 1 23 . 1 1 3 3 TRP HZ3 H 1 7.24 0.00 4 1 . . . A 3 TRP HZ3 . 17618 1 24 . 1 1 3 3 TRP HH2 H 1 7.44 0.006 4 1 . . . A 3 TRP HH2 . 17618 1 25 . 1 1 3 3 TRP N N 15 117.30 0.00 1 1 . . . A 3 TRP N . 17618 1 26 . 1 1 3 3 TRP NE1 N 15 128.40 0.00 1 1 . . . A 3 TRP NE1 . 17618 1 27 . 1 1 4 4 LEU H H 1 7.43 0.002 21 1 . . . A 4 LEU H . 17618 1 28 . 1 1 4 4 LEU HA H 1 4.08 0.004 10 1 . . . A 4 LEU HA . 17618 1 29 . 1 1 4 4 LEU HB2 H 1 1.58 0.002 10 2 . . . A 4 LEU HB2 . 17618 1 30 . 1 1 4 4 LEU HB3 H 1 1.58 0.002 10 2 . . . A 4 LEU HB3 . 17618 1 31 . 1 1 4 4 LEU HG H 1 1.43 0.004 7 1 . . . A 4 LEU HG . 17618 1 32 . 1 1 4 4 LEU HD11 H 1 0.99 0.006 8 1 . . . A 4 LEU HD11 . 17618 1 33 . 1 1 4 4 LEU HD12 H 1 0.99 0.006 8 1 . . . A 4 LEU HD12 . 17618 1 34 . 1 1 4 4 LEU HD13 H 1 0.99 0.006 8 1 . . . A 4 LEU HD13 . 17618 1 35 . 1 1 4 4 LEU HD21 H 1 0.90 0.002 10 1 . . . A 4 LEU HD21 . 17618 1 36 . 1 1 4 4 LEU HD22 H 1 0.90 0.002 10 1 . . . A 4 LEU HD22 . 17618 1 37 . 1 1 4 4 LEU HD23 H 1 0.90 0.002 10 1 . . . A 4 LEU HD23 . 17618 1 38 . 1 1 4 4 LEU N N 15 120.60 0.00 1 1 . . . A 4 LEU N . 17618 1 39 . 1 1 5 5 ALA H H 1 7.91 0.001 9 1 . . . A 5 ALA H . 17618 1 40 . 1 1 5 5 ALA HA H 1 4.17 0.002 9 1 . . . A 5 ALA HA . 17618 1 41 . 1 1 5 5 ALA HB1 H 1 1.76 0.002 15 1 . . . A 5 ALA HB1 . 17618 1 42 . 1 1 5 5 ALA HB2 H 1 1.76 0.002 15 1 . . . A 5 ALA HB2 . 17618 1 43 . 1 1 5 5 ALA HB3 H 1 1.76 0.002 15 1 . . . A 5 ALA HB3 . 17618 1 44 . 1 1 5 5 ALA N N 15 117.30 0.00 1 1 . . . A 5 ALA N . 17618 1 45 . 1 1 6 6 LEU H H 1 7.81 0.002 19 1 . . . A 6 LEU H . 17618 1 46 . 1 1 6 6 LEU HA H 1 4.27 0.009 13 1 . . . A 6 LEU HA . 17618 1 47 . 1 1 6 6 LEU HB2 H 1 2.20 0.027 10 1 . . . A 6 LEU HB2 . 17618 1 48 . 1 1 6 6 LEU HB3 H 1 2.10 0.00 6 1 . . . A 6 LEU HB3 . 17618 1 49 . 1 1 6 6 LEU HG H 1 1.93 0.003 11 1 . . . A 6 LEU HG . 17618 1 50 . 1 1 6 6 LEU HD11 H 1 1.27 0.002 19 1 . . . A 6 LEU HD11 . 17618 1 51 . 1 1 6 6 LEU HD12 H 1 1.27 0.002 19 1 . . . A 6 LEU HD12 . 17618 1 52 . 1 1 6 6 LEU HD13 H 1 1.27 0.002 19 1 . . . A 6 LEU HD13 . 17618 1 53 . 1 1 6 6 LEU HD21 H 1 1.19 0.002 17 1 . . . A 6 LEU HD21 . 17618 1 54 . 1 1 6 6 LEU HD22 H 1 1.19 0.002 17 1 . . . A 6 LEU HD22 . 17618 1 55 . 1 1 6 6 LEU HD23 H 1 1.19 0.002 17 1 . . . A 6 LEU HD23 . 17618 1 56 . 1 1 6 6 LEU N N 15 115.10 0.00 1 1 . . . A 6 LEU N . 17618 1 57 . 1 1 7 7 ALA H H 1 7.89 0.002 18 1 . . . A 7 ALA H . 17618 1 58 . 1 1 7 7 ALA HA H 1 4.31 0.005 7 1 . . . A 7 ALA HA . 17618 1 59 . 1 1 7 7 ALA HB1 H 1 1.69 0.003 7 1 . . . A 7 ALA HB1 . 17618 1 60 . 1 1 7 7 ALA HB2 H 1 1.69 0.003 7 1 . . . A 7 ALA HB2 . 17618 1 61 . 1 1 7 7 ALA HB3 H 1 1.69 0.003 7 1 . . . A 7 ALA HB3 . 17618 1 62 . 1 1 7 7 ALA N N 15 113.40 0.00 1 1 . . . A 7 ALA N . 17618 1 63 . 1 1 8 8 LEU H H 1 7.83 0.002 17 1 . . . A 8 LEU H . 17618 1 64 . 1 1 8 8 LEU HA H 1 4.42 0.01 4 1 . . . A 8 LEU HA . 17618 1 65 . 1 1 8 8 LEU HB2 H 1 2.00 0.014 7 2 . . . A 8 LEU HB2 . 17618 1 66 . 1 1 8 8 LEU HB3 H 1 2.00 0.014 7 2 . . . A 8 LEU HB3 . 17618 1 67 . 1 1 8 8 LEU HD11 H 1 1.06 0.004 6 1 . . . A 8 LEU HD11 . 17618 1 68 . 1 1 8 8 LEU HD12 H 1 1.06 0.004 6 1 . . . A 8 LEU HD12 . 17618 1 69 . 1 1 8 8 LEU HD13 H 1 1.06 0.004 6 1 . . . A 8 LEU HD13 . 17618 1 70 . 1 1 8 8 LEU HD21 H 1 1.01 0.005 5 1 . . . A 8 LEU HD21 . 17618 1 71 . 1 1 8 8 LEU HD22 H 1 1.01 0.005 5 1 . . . A 8 LEU HD22 . 17618 1 72 . 1 1 8 8 LEU HD23 H 1 1.01 0.005 5 1 . . . A 8 LEU HD23 . 17618 1 73 . 1 1 8 8 LEU N N 15 118.30 0.00 1 1 . . . A 8 LEU N . 17618 1 74 . 1 1 9 9 ALA H H 1 8.14 0.002 25 1 . . . A 9 ALA H . 17618 1 75 . 1 1 9 9 ALA HA H 1 4.40 0.011 3 1 . . . A 9 ALA HA . 17618 1 76 . 1 1 9 9 ALA HB1 H 1 1.72 0.001 3 1 . . . A 9 ALA HB1 . 17618 1 77 . 1 1 9 9 ALA HB2 H 1 1.72 0.001 3 1 . . . A 9 ALA HB2 . 17618 1 78 . 1 1 9 9 ALA HB3 H 1 1.72 0.001 3 1 . . . A 9 ALA HB3 . 17618 1 79 . 1 1 9 9 ALA N N 15 120.50 0.00 1 1 . . . A 9 ALA N . 17618 1 80 . 1 1 10 10 PRO HA H 1 4.12 0.003 11 1 . . . A 10 PRO HA . 17618 1 81 . 1 1 10 10 PRO HB2 H 1 2.41 0.001 6 1 . . . A 10 PRO HB2 . 17618 1 82 . 1 1 10 10 PRO HB3 H 1 1.99 0.019 6 1 . . . A 10 PRO HB3 . 17618 1 83 . 1 1 10 10 PRO HG2 H 1 1.73 0.006 6 2 . . . A 10 PRO HG2 . 17618 1 84 . 1 1 10 10 PRO HG3 H 1 1.73 0.006 6 2 . . . A 10 PRO HG3 . 17618 1 85 . 1 1 10 10 PRO HD2 H 1 3.88 0.007 7 2 . . . A 10 PRO HD2 . 17618 1 86 . 1 1 10 10 PRO HD3 H 1 3.88 0.007 7 2 . . . A 10 PRO HD3 . 17618 1 87 . 1 1 11 11 ALA H H 1 7.35 0.00 3 1 . . . A 11 ALA H . 17618 1 88 . 1 1 11 11 ALA HA H 1 4.20 0.00 1 1 . . . A 11 ALA HA . 17618 1 89 . 1 1 11 11 ALA HB1 H 1 1.65 0.004 6 1 . . . A 11 ALA HB1 . 17618 1 90 . 1 1 11 11 ALA HB2 H 1 1.65 0.004 6 1 . . . A 11 ALA HB2 . 17618 1 91 . 1 1 11 11 ALA HB3 H 1 1.65 0.004 6 1 . . . A 11 ALA HB3 . 17618 1 92 . 1 1 11 11 ALA N N 15 117.00 0.00 1 1 . . . A 11 ALA N . 17618 1 93 . 1 1 12 12 LEU H H 1 8.27 0.003 12 1 . . . A 12 LEU H . 17618 1 94 . 1 1 12 12 LEU HA H 1 4.23 0.005 8 1 . . . A 12 LEU HA . 17618 1 95 . 1 1 12 12 LEU HB2 H 1 1.97 0.004 10 2 . . . A 12 LEU HB2 . 17618 1 96 . 1 1 12 12 LEU HB3 H 1 1.97 0.004 10 2 . . . A 12 LEU HB3 . 17618 1 97 . 1 1 12 12 LEU HG H 1 1.82 0.001 8 1 . . . A 12 LEU HG . 17618 1 98 . 1 1 12 12 LEU HD11 H 1 1.05 0.002 7 2 . . . A 12 LEU HD11 . 17618 1 99 . 1 1 12 12 LEU HD12 H 1 1.05 0.002 7 2 . . . A 12 LEU HD12 . 17618 1 100 . 1 1 12 12 LEU HD13 H 1 1.05 0.002 7 2 . . . A 12 LEU HD13 . 17618 1 101 . 1 1 12 12 LEU HD21 H 1 1.05 0.002 7 2 . . . A 12 LEU HD21 . 17618 1 102 . 1 1 12 12 LEU HD22 H 1 1.05 0.002 7 2 . . . A 12 LEU HD22 . 17618 1 103 . 1 1 12 12 LEU HD23 H 1 1.05 0.002 7 2 . . . A 12 LEU HD23 . 17618 1 104 . 1 1 12 12 LEU N N 15 117.00 0.00 1 1 . . . A 12 LEU N . 17618 1 105 . 1 1 13 13 ALA H H 1 8.44 0.001 9 1 . . . A 13 ALA H . 17618 1 106 . 1 1 13 13 ALA HA H 1 4.22 0.004 9 1 . . . A 13 ALA HA . 17618 1 107 . 1 1 13 13 ALA HB1 H 1 1.66 0.003 9 1 . . . A 13 ALA HB1 . 17618 1 108 . 1 1 13 13 ALA HB2 H 1 1.66 0.003 9 1 . . . A 13 ALA HB2 . 17618 1 109 . 1 1 13 13 ALA HB3 H 1 1.66 0.003 9 1 . . . A 13 ALA HB3 . 17618 1 110 . 1 1 13 13 ALA N N 15 119.80 0.00 1 1 . . . A 13 ALA N . 17618 1 111 . 1 1 14 14 LEU H H 1 8.26 0.004 11 1 . . . A 14 LEU H . 17618 1 112 . 1 1 14 14 LEU HA H 1 4.41 0.001 9 1 . . . A 14 LEU HA . 17618 1 113 . 1 1 14 14 LEU HB2 H 1 2.05 0.005 8 2 . . . A 14 LEU HB2 . 17618 1 114 . 1 1 14 14 LEU HB3 H 1 2.05 0.005 8 2 . . . A 14 LEU HB3 . 17618 1 115 . 1 1 14 14 LEU HD11 H 1 1.11 0.004 13 1 . . . A 14 LEU HD11 . 17618 1 116 . 1 1 14 14 LEU HD12 H 1 1.11 0.004 13 1 . . . A 14 LEU HD12 . 17618 1 117 . 1 1 14 14 LEU HD13 H 1 1.11 0.004 13 1 . . . A 14 LEU HD13 . 17618 1 118 . 1 1 14 14 LEU HD21 H 1 1.05 0.004 11 1 . . . A 14 LEU HD21 . 17618 1 119 . 1 1 14 14 LEU HD22 H 1 1.05 0.004 11 1 . . . A 14 LEU HD22 . 17618 1 120 . 1 1 14 14 LEU HD23 H 1 1.05 0.004 11 1 . . . A 14 LEU HD23 . 17618 1 121 . 1 1 14 14 LEU N N 15 117.30 0.00 1 1 . . . A 14 LEU N . 17618 1 122 . 1 1 15 15 ALA H H 1 8.49 0.004 18 1 . . . A 15 ALA H . 17618 1 123 . 1 1 15 15 ALA HA H 1 4.39 0.005 17 1 . . . A 15 ALA HA . 17618 1 124 . 1 1 15 15 ALA HB1 H 1 1.78 0.002 16 1 . . . A 15 ALA HB1 . 17618 1 125 . 1 1 15 15 ALA HB2 H 1 1.78 0.002 16 1 . . . A 15 ALA HB2 . 17618 1 126 . 1 1 15 15 ALA HB3 H 1 1.78 0.002 16 1 . . . A 15 ALA HB3 . 17618 1 127 . 1 1 15 15 ALA N N 15 121.10 0.00 1 1 . . . A 15 ALA N . 17618 1 128 . 1 1 16 16 LEU H H 1 8.61 0.002 20 1 . . . A 16 LEU H . 17618 1 129 . 1 1 16 16 LEU HA H 1 4.28 0.003 9 1 . . . A 16 LEU HA . 17618 1 130 . 1 1 16 16 LEU HB2 H 1 2.19 0.002 6 1 . . . A 16 LEU HB2 . 17618 1 131 . 1 1 16 16 LEU HB3 H 1 2.10 0.001 3 1 . . . A 16 LEU HB3 . 17618 1 132 . 1 1 16 16 LEU HD11 H 1 1.09 0.003 10 2 . . . A 16 LEU HD11 . 17618 1 133 . 1 1 16 16 LEU HD12 H 1 1.09 0.003 10 2 . . . A 16 LEU HD12 . 17618 1 134 . 1 1 16 16 LEU HD13 H 1 1.09 0.003 10 2 . . . A 16 LEU HD13 . 17618 1 135 . 1 1 16 16 LEU HD21 H 1 1.09 0.003 10 2 . . . A 16 LEU HD21 . 17618 1 136 . 1 1 16 16 LEU HD22 H 1 1.09 0.003 10 2 . . . A 16 LEU HD22 . 17618 1 137 . 1 1 16 16 LEU HD23 H 1 1.09 0.003 10 2 . . . A 16 LEU HD23 . 17618 1 138 . 1 1 16 16 LEU N N 15 117.30 0.00 1 1 . . . A 16 LEU N . 17618 1 139 . 1 1 17 17 TRP H H 1 8.82 0.002 24 1 . . . A 17 TRP H . 17618 1 140 . 1 1 17 17 TRP HA H 1 4.45 0.013 10 1 . . . A 17 TRP HA . 17618 1 141 . 1 1 17 17 TRP HB2 H 1 3.49 0.003 16 1 . . . A 17 TRP HB2 . 17618 1 142 . 1 1 17 17 TRP HB3 H 1 3.90 0.004 18 1 . . . A 17 TRP HB3 . 17618 1 143 . 1 1 17 17 TRP HD1 H 1 7.29 0.003 9 1 . . . A 17 TRP HD1 . 17618 1 144 . 1 1 17 17 TRP HE1 H 1 10.00 0.002 5 1 . . . A 17 TRP HE1 . 17618 1 145 . 1 1 17 17 TRP HE3 H 1 7.91 0.001 12 1 . . . A 17 TRP HE3 . 17618 1 146 . 1 1 17 17 TRP HZ2 H 1 7.69 0.00 2 1 . . . A 17 TRP HZ2 . 17618 1 147 . 1 1 17 17 TRP HZ3 H 1 7.89 0.003 17 1 . . . A 17 TRP HZ3 . 17618 1 148 . 1 1 17 17 TRP HH2 H 1 7.22 0.002 7 1 . . . A 17 TRP HH2 . 17618 1 149 . 1 1 17 17 TRP N N 15 121.30 0.00 1 1 . . . A 17 TRP N . 17618 1 150 . 1 1 17 17 TRP NE1 N 15 127.80 0.00 1 1 . . . A 17 TRP NE1 . 17618 1 151 . 1 1 18 18 TRP H H 1 9.14 0.003 20 1 . . . A 18 TRP H . 17618 1 152 . 1 1 18 18 TRP HA H 1 4.01 0.006 17 1 . . . A 18 TRP HA . 17618 1 153 . 1 1 18 18 TRP HB2 H 1 3.59 0.003 22 1 . . . A 18 TRP HB2 . 17618 1 154 . 1 1 18 18 TRP HB3 H 1 3.66 0.003 21 1 . . . A 18 TRP HB3 . 17618 1 155 . 1 1 18 18 TRP HD1 H 1 7.25 0.002 8 1 . . . A 18 TRP HD1 . 17618 1 156 . 1 1 18 18 TRP HE1 H 1 9.89 0.003 6 1 . . . A 18 TRP HE1 . 17618 1 157 . 1 1 18 18 TRP HE3 H 1 7.71 0.002 13 1 . . . A 18 TRP HE3 . 17618 1 158 . 1 1 18 18 TRP HZ2 H 1 7.66 0.00 2 1 . . . A 18 TRP HZ2 . 17618 1 159 . 1 1 18 18 TRP HZ3 H 1 7.69 0.002 17 1 . . . A 18 TRP HZ3 . 17618 1 160 . 1 1 18 18 TRP N N 15 120.60 0.00 1 1 . . . A 18 TRP N . 17618 1 161 . 1 1 18 18 TRP NE1 N 15 127.20 0.00 1 1 . . . A 18 TRP NE1 . 17618 1 162 . 1 1 19 19 ALA H H 1 8.71 0.002 18 1 . . . A 19 ALA H . 17618 1 163 . 1 1 19 19 ALA HA H 1 4.04 0.005 4 1 . . . A 19 ALA HA . 17618 1 164 . 1 1 19 19 ALA HB1 H 1 1.67 0.004 17 1 . . . A 19 ALA HB1 . 17618 1 165 . 1 1 19 19 ALA HB2 H 1 1.67 0.004 17 1 . . . A 19 ALA HB2 . 17618 1 166 . 1 1 19 19 ALA HB3 H 1 1.67 0.004 17 1 . . . A 19 ALA HB3 . 17618 1 167 . 1 1 19 19 ALA N N 15 120.30 0.00 1 1 . . . A 19 ALA N . 17618 1 168 . 2 2 1 1 ACE H1 H 1 2.13 0.004 5 1 . . . A 0 ACE H1 . 17618 1 169 . 2 2 1 1 ACE H2 H 1 2.13 0.004 5 1 . . . A 0 ACE H2 . 17618 1 170 . 2 2 1 1 ACE H3 H 1 2.13 0.004 5 1 . . . A 0 ACE H3 . 17618 1 171 . 3 3 1 1 ETA HA1 H 1 3.38 0.006 3 2 . . . A 20 ETA HA1 . 17618 1 172 . 3 3 1 1 ETA HA2 H 1 3.38 0.006 3 2 . . . A 20 ETA HA2 . 17618 1 173 . 3 3 1 1 ETA HB1 H 1 3.54 0.008 3 2 . . . A 20 ETA HB1 . 17618 1 174 . 3 3 1 1 ETA HB2 H 1 3.54 0.008 3 2 . . . A 20 ETA HB2 . 17618 1 175 . 3 3 1 1 ETA HN1 H 1 7.75 0.002 10 2 . . . A 20 ETA HN1 . 17618 1 176 . 3 3 1 1 ETA HN2 H 1 7.75 0.002 10 2 . . . A 20 ETA HN2 . 17618 1 177 . 3 3 1 1 ETA HO H 1 3.82 0.00 1 1 . . . A 20 ETA HO . 17618 1 178 . 3 3 1 1 ETA N N 15 111.70 0.00 1 1 . . . A 20 ETA N . 17618 1 stop_ save_