data_30176 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30176 _Entry.Title ; The Solution Structure of the Magnesium-bound Conantokin-R1B Mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-12 _Entry.Accession_date 2016-09-12 _Entry.Last_release_date 2017-05-12 _Entry.Original_release_date 2017-05-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 F. Castellino F. J. . . 30176 2 Y. Yuan Y. . . . 30176 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'TRANSPORT PROTEIN INHIBITOR' . 30176 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30176 spectral_peak_list 1 30176 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 30176 '15N chemical shifts' 18 30176 '1H chemical shifts' 116 30176 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 . . 2017-12-12 2016-09-12 update BMRB 'update entry citation' 30176 1 . . 2017-06-23 2016-09-12 original author 'original release' 30176 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5TBG 'BMRB Entry Tracking System' 30176 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30176 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.6b00962 _Citation.PubMed_ID 27981829 _Citation.Full_citation . _Citation.Title ; Discerning the Role of the Hydroxyproline Residue in the Structure of Conantokin Rl-B and Its Role in GluN2B Subunit-Selective Antagonistic Activity toward N-Methyl-d-Aspartate Receptors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 55 _Citation.Journal_issue 51 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7112 _Citation.Page_last 7122 _Citation.Year 2016 _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 Yue Yuan Y. . . . 30176 1 2 Rashna Balsara R. D. . . 30176 1 3 Jaroslav Zajicek J. . . . 30176 1 4 Shailaja Kunda S. . . . 30176 1 5 Francis Castellino F. J. . . 30176 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30176 _Assembly.ID 1 _Assembly.Name Conantokin _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 . . . . . . 30176 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30176 _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 ; GEXXLAXKAPXFARXLANYX ; _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 20 _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 2386.373 _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 . GLY . 30176 1 2 . GLU . 30176 1 3 . CGU . 30176 1 4 . CGU . 30176 1 5 . LEU . 30176 1 6 . ALA . 30176 1 7 . CGU . 30176 1 8 . LYS . 30176 1 9 . ALA . 30176 1 10 . PRO . 30176 1 11 . CGU . 30176 1 12 . PHE . 30176 1 13 . ALA . 30176 1 14 . ARG . 30176 1 15 . CGU . 30176 1 16 . LEU . 30176 1 17 . ALA . 30176 1 18 . ASN . 30176 1 19 . TYR . 30176 1 20 . NH2 . 30176 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 30176 1 . GLU 2 2 30176 1 . CGU 3 3 30176 1 . CGU 4 4 30176 1 . LEU 5 5 30176 1 . ALA 6 6 30176 1 . CGU 7 7 30176 1 . LYS 8 8 30176 1 . ALA 9 9 30176 1 . PRO 10 10 30176 1 . CGU 11 11 30176 1 . PHE 12 12 30176 1 . ALA 13 13 30176 1 . ARG 14 14 30176 1 . CGU 15 15 30176 1 . LEU 16 16 30176 1 . ALA 17 17 30176 1 . ASN 18 18 30176 1 . TYR 19 19 30176 1 . NH2 20 20 30176 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 30176 _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 . 6490 organism . Conus Conus . . Eukaryota Metazoa Conus . . . . . . . . . . . . . . 30176 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 30176 _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' . . . . . . . . . . . . . . . . 30176 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CGU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CGU _Chem_comp.Entry_ID 30176 _Chem_comp.ID CGU _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-CARBOXY-GLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code CGU _Chem_comp.PDB_code CGU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-01-10 _Chem_comp.Modified_date 2014-01-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code CGU _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/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 GLU _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 'C6 H9 N O6' _Chem_comp.Formula_weight 191.139 _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 C(C(C(=O)O)C(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30176 CGU C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30176 CGU ; InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 ; InChI InChI 1.03 30176 CGU N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30176 CGU N[CH](CC(C(O)=O)C(O)=O)C(O)=O SMILES CACTVS 3.341 30176 CGU O=C(O)C(C(=O)O)CC(N)C(=O)O SMILES ACDLabs 10.04 30176 CGU UHBYWPGGCSDKFX-VKHMYHEASA-N InChIKey InChI 1.03 30176 CGU 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 '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30176 CGU '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30176 CGU 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 . . . . 84.153 . 39.598 . 35.110 . -0.340 1.828 1.451 1 . 30176 CGU CA CA CA CA . C . . S 0 . . . 1 no no . . . . 84.103 . 40.544 . 36.215 . -0.320 0.360 1.436 2 . 30176 CGU C C C C . C . . N 0 . . . 1 no no . . . . 85.312 . 41.493 . 36.033 . 0.145 -0.150 2.775 3 . 30176 CGU O O O O . O . . N 0 . . . 1 no no . . . . 85.129 . 42.700 . 35.847 . 0.913 0.506 3.437 4 . 30176 CGU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 86.524 . 40.944 . 35.948 . -0.292 -1.334 3.231 5 . 30176 CGU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 84.084 . 39.812 . 37.571 . 0.634 -0.125 0.344 6 . 30176 CGU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 82.904 . 39.995 . 38.557 . 0.161 0.392 -1.015 7 . 30176 CGU CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 82.437 . 38.657 . 39.146 . 1.102 -0.085 -2.090 8 . 30176 CGU CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 81.785 . 40.785 . 37.909 . -1.226 -0.125 -1.294 9 . 30176 CGU OE11 OE11 OE11 OE1 . O . . N 0 . . . 0 no no . . . . 81.395 . 38.662 . 39.841 . 2.053 -0.771 -1.799 10 . 30176 CGU OE12 OE12 OE12 OE2 . O . . N 0 . . . 0 no no . . . . 83.104 . 37.615 . 38.942 . 0.883 0.249 -3.371 11 . 30176 CGU OE21 OE21 OE21 OE3 . O . . N 0 . . . 0 no no . . . . 80.951 . 40.183 . 37.202 . -1.779 -0.836 -0.489 12 . 30176 CGU OE22 OE22 OE22 OE4 . O . . N 0 . . . 0 no no . . . . 81.749 . 42.011 . 38.135 . -1.847 0.202 -2.438 13 . 30176 CGU H H H 1HN . H . . N 0 . . . 1 no no . . . . 83.356 . 38.972 . 35.229 . 0.603 2.129 1.641 14 . 30176 CGU HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 85.044 . 39.107 . 35.037 . -0.556 2.125 0.511 15 . 30176 CGU HA HA HA HA . H . . N 0 . . . 1 no no . . . . 83.162 . 41.143 . 36.211 . -1.324 -0.014 1.233 16 . 30176 CGU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 87.266 . 41.526 . 35.836 . 0.006 -1.661 4.091 17 . 30176 CGU HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 84.208 . 38.720 . 37.378 . 1.637 0.249 0.546 18 . 30176 CGU HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 85.028 . 40.057 . 38.110 . 0.649 -1.215 0.332 19 . 30176 CGU HG HG HG HG . H . . N 0 . . . 1 no no . . . . 83.262 . 40.593 . 39.426 . 0.146 1.482 -1.003 20 . 30176 CGU HE12 HE12 HE12 HE2 . H . . N 0 . . . 0 no no . . . . 82.814 . 36.786 . 39.306 . 1.486 -0.057 -4.061 21 . 30176 CGU HE22 HE22 HE22 HE4 . H . . N 0 . . . 0 no no . . . . 81.047 . 42.506 . 37.728 . -2.737 -0.129 -2.618 22 . 30176 CGU 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 . 30176 CGU 2 . SING N H no N 2 . 30176 CGU 3 . SING N HN2 no N 3 . 30176 CGU 4 . SING CA C no N 4 . 30176 CGU 5 . SING CA CB no N 5 . 30176 CGU 6 . SING CA HA no N 6 . 30176 CGU 7 . DOUB C O no N 7 . 30176 CGU 8 . SING C OXT no N 8 . 30176 CGU 9 . SING OXT HXT no N 9 . 30176 CGU 10 . SING CB CG no N 10 . 30176 CGU 11 . SING CB HB2 no N 11 . 30176 CGU 12 . SING CB HB3 no N 12 . 30176 CGU 13 . SING CG CD1 no N 13 . 30176 CGU 14 . SING CG CD2 no N 14 . 30176 CGU 15 . SING CG HG no N 15 . 30176 CGU 16 . DOUB CD1 OE11 no N 16 . 30176 CGU 17 . SING CD1 OE12 no N 17 . 30176 CGU 18 . DOUB CD2 OE21 no N 18 . 30176 CGU 19 . SING CD2 OE22 no N 19 . 30176 CGU 20 . SING OE12 HE12 no N 20 . 30176 CGU 21 . SING OE22 HE22 no N 21 . 30176 CGU stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30176 _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.Atom_nomenclature_source . _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 30176 NH2 N SMILES ACDLabs 10.04 30176 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30176 NH2 [NH2] SMILES CACTVS 3.341 30176 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30176 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30176 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30176 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 30176 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30176 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 . 30176 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30176 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30176 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 . 30176 NH2 2 . SING N HN2 no N 2 . 30176 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30176 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM [U-2H] HEPES, 20 mM Mg2+, 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 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 30176 1 2 HEPES [U-2H] . . . . . . 20 . . mM . . . . 30176 1 3 Mg2+ 'natural abundance' . . . . . . 20 . . mM . . . . 30176 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 30176 _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' 20 . mM 30176 1 pH 7.0 . pH 30176 1 pressure 1 . Pa 30176 1 temperature 298 . K 30176 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30176 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30176 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30176 1 'data analysis' 30176 1 processing 30176 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30176 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30176 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30176 2 'structure calculation' 30176 2 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 30176 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30176 _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 AvanceII . 800 . . . 30176 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 30176 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30176 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30176 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30176 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 30176 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30176 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 30176 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 30176 1 2 '2D 1H-1H TOCSY' . . . 30176 1 3 '2D DQF-COSY' . . . 30176 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.9420 0.0500 . 2 . . . . A 1 GLY HA2 . 30176 1 2 . 1 1 1 1 GLY HA3 H 1 4.0190 0.0500 . 2 . . . . A 1 GLY HA3 . 30176 1 3 . 1 1 1 1 GLY CA C 13 43.406 0.200 . 1 . . . . A 1 GLY CA . 30176 1 4 . 1 1 2 2 GLU H H 1 8.9450 0.0500 . 1 . . . . A 2 GLU H . 30176 1 5 . 1 1 2 2 GLU HA H 1 4.0280 0.0500 . 1 . . . . A 2 GLU HA . 30176 1 6 . 1 1 2 2 GLU HB2 H 1 2.0980 0.0500 . 2 . . . . A 2 GLU HB2 . 30176 1 7 . 1 1 2 2 GLU HG2 H 1 2.3810 0.0500 . 2 . . . . A 2 GLU HG2 . 30176 1 8 . 1 1 2 2 GLU HG3 H 1 2.3590 0.0500 . 2 . . . . A 2 GLU HG3 . 30176 1 9 . 1 1 2 2 GLU CA C 13 57.923 0.200 . 1 . . . . A 2 GLU CA . 30176 1 10 . 1 1 2 2 GLU CB C 13 33.017 0.200 . 1 . . . . A 2 GLU CB . 30176 1 11 . 1 1 2 2 GLU CG C 13 59.853 0.200 . 1 . . . . A 2 GLU CG . 30176 1 12 . 1 1 3 3 CGU H H 1 9.1280 0.0500 . 1 . . . . A 3 CGU H . 30176 1 13 . 1 1 3 3 CGU N N 15 121.13 0.300 . 1 . . . . A 3 CGU N . 30176 1 14 . 1 1 3 3 CGU CA C 13 57.923 0.200 . 1 . . . . A 3 CGU CA . 30176 1 15 . 1 1 3 3 CGU CB C 13 30.300 0.200 . 1 . . . . A 3 CGU CB . 30176 1 16 . 1 1 3 3 CGU CG C 13 54.290 0.200 . 1 . . . . A 3 CGU CG . 30176 1 17 . 1 1 3 3 CGU HA H 1 4.4210 0.0500 . 1 . . . . A 3 CGU HA . 30176 1 18 . 1 1 3 3 CGU HB2 H 1 2.1730 0.0500 . 2 . . . . A 3 CGU HB2 . 30176 1 19 . 1 1 3 3 CGU HB3 H 1 1.8950 0.0500 . 2 . . . . A 3 CGU HB3 . 30176 1 20 . 1 1 3 3 CGU HG H 1 3.5160 0.0500 . 2 . . . . A 3 CGU HG . 30176 1 21 . 1 1 4 4 CGU H H 1 7.8770 0.0500 . 1 . . . . A 4 CGU H . 30176 1 22 . 1 1 4 4 CGU N N 15 119.61 0.300 . 1 . . . . A 4 CGU N . 30176 1 23 . 1 1 4 4 CGU CA C 13 59.512 0.200 . 1 . . . . A 4 CGU CA . 30176 1 24 . 1 1 4 4 CGU CB C 13 33.017 0.200 . 1 . . . . A 4 CGU CB . 30176 1 25 . 1 1 4 4 CGU CG C 13 59.853 0.200 . 1 . . . . A 4 CGU CG . 30176 1 26 . 1 1 4 4 CGU HA H 1 3.9640 0.0500 . 1 . . . . A 4 CGU HA . 30176 1 27 . 1 1 4 4 CGU HB2 H 1 2.4370 0.0500 . 2 . . . . A 4 CGU HB2 . 30176 1 28 . 1 1 4 4 CGU HB3 H 1 2.0520 0.0500 . 2 . . . . A 4 CGU HB3 . 30176 1 29 . 1 1 4 4 CGU HG H 1 3.2410 0.0500 . 2 . . . . A 4 CGU HG . 30176 1 30 . 1 1 5 5 LEU H H 1 7.5000 0.0500 . 1 . . . . A 5 LEU H . 30176 1 31 . 1 1 5 5 LEU HA H 1 4.1090 0.0500 . 1 . . . . A 5 LEU HA . 30176 1 32 . 1 1 5 5 LEU HB2 H 1 1.8230 0.0500 . 2 . . . . A 5 LEU HB2 . 30176 1 33 . 1 1 5 5 LEU HB3 H 1 1.5710 0.0500 . 2 . . . . A 5 LEU HB3 . 30176 1 34 . 1 1 5 5 LEU HG H 1 1.7650 0.0500 . 1 . . . . A 5 LEU HG . 30176 1 35 . 1 1 5 5 LEU HD11 H 1 0.90000 0.0500 . 2 . . . . A 5 LEU HD11 . 30176 1 36 . 1 1 5 5 LEU HD12 H 1 0.90000 0.0500 . 2 . . . . A 5 LEU HD12 . 30176 1 37 . 1 1 5 5 LEU HD13 H 1 0.90000 0.0500 . 2 . . . . A 5 LEU HD13 . 30176 1 38 . 1 1 5 5 LEU HD21 H 1 0.87200 0.0500 . 2 . . . . A 5 LEU HD21 . 30176 1 39 . 1 1 5 5 LEU HD22 H 1 0.87200 0.0500 . 2 . . . . A 5 LEU HD22 . 30176 1 40 . 1 1 5 5 LEU HD23 H 1 0.87200 0.0500 . 2 . . . . A 5 LEU HD23 . 30176 1 41 . 1 1 5 5 LEU CA C 13 57.468 0.200 . 1 . . . . A 5 LEU CA . 30176 1 42 . 1 1 5 5 LEU CB C 13 41.550 0.200 . 1 . . . . A 5 LEU CB . 30176 1 43 . 1 1 5 5 LEU CG C 13 26.819 0.200 . 1 . . . . A 5 LEU CG . 30176 1 44 . 1 1 5 5 LEU CD1 C 13 25.140 0.200 . 2 . . . . A 5 LEU CD1 . 30176 1 45 . 1 1 5 5 LEU CD2 C 13 23.270 0.200 . 2 . . . . A 5 LEU CD2 . 30176 1 46 . 1 1 5 5 LEU N N 15 118.55 0.300 . 1 . . . . A 5 LEU N . 30176 1 47 . 1 1 6 6 ALA H H 1 7.9300 0.0500 . 1 . . . . A 6 ALA H . 30176 1 48 . 1 1 6 6 ALA HA H 1 4.1000 0.0500 . 1 . . . . A 6 ALA HA . 30176 1 49 . 1 1 6 6 ALA HB1 H 1 1.4860 0.0500 . 1 . . . . A 6 ALA HB1 . 30176 1 50 . 1 1 6 6 ALA HB2 H 1 1.4860 0.0500 . 1 . . . . A 6 ALA HB2 . 30176 1 51 . 1 1 6 6 ALA HB3 H 1 1.4860 0.0500 . 1 . . . . A 6 ALA HB3 . 30176 1 52 . 1 1 6 6 ALA CA C 13 55.110 0.200 . 1 . . . . A 6 ALA CA . 30176 1 53 . 1 1 6 6 ALA CB C 13 18.090 0.200 . 1 . . . . A 6 ALA CB . 30176 1 54 . 1 1 6 6 ALA N N 15 123.76 0.300 . 1 . . . . A 6 ALA N . 30176 1 55 . 1 1 7 7 CGU H H 1 8.1030 0.0500 . 1 . . . . A 7 CGU H . 30176 1 56 . 1 1 7 7 CGU N N 15 117.16 0.300 . 1 . . . . A 7 CGU N . 30176 1 57 . 1 1 7 7 CGU CA C 13 57.352 0.200 . 1 . . . . A 7 CGU CA . 30176 1 58 . 1 1 7 7 CGU CB C 13 32.725 0.200 . 1 . . . . A 7 CGU CB . 30176 1 59 . 1 1 7 7 CGU CG C 13 54.151 0.200 . 1 . . . . A 7 CGU CG . 30176 1 60 . 1 1 7 7 CGU HA H 1 4.1410 0.0500 . 1 . . . . A 7 CGU HA . 30176 1 61 . 1 1 7 7 CGU HB3 H 1 2.2980 0.0500 . 2 . . . . A 7 CGU HB3 . 30176 1 62 . 1 1 7 7 CGU HG H 1 3.7480 0.0500 . 2 . . . . A 7 CGU HG . 30176 1 63 . 1 1 8 8 LYS H H 1 7.3970 0.0500 . 1 . . . . A 8 LYS H . 30176 1 64 . 1 1 8 8 LYS HA H 1 4.3450 0.0500 . 1 . . . . A 8 LYS HA . 30176 1 65 . 1 1 8 8 LYS HB2 H 1 1.6490 0.0500 . 2 . . . . A 8 LYS HB2 . 30176 1 66 . 1 1 8 8 LYS HB3 H 1 1.5990 0.0500 . 2 . . . . A 8 LYS HB3 . 30176 1 67 . 1 1 8 8 LYS HG2 H 1 1.5520 0.0500 . 2 . . . . A 8 LYS HG2 . 30176 1 68 . 1 1 8 8 LYS HG3 H 1 1.4570 0.0500 . 2 . . . . A 8 LYS HG3 . 30176 1 69 . 1 1 8 8 LYS HD2 H 1 1.7260 0.0500 . 2 . . . . A 8 LYS HD2 . 30176 1 70 . 1 1 8 8 LYS HD3 H 1 1.6570 0.0500 . 2 . . . . A 8 LYS HD3 . 30176 1 71 . 1 1 8 8 LYS HE2 H 1 2.9090 0.0500 . 2 . . . . A 8 LYS HE2 . 30176 1 72 . 1 1 8 8 LYS CA C 13 56.220 0.200 . 1 . . . . A 8 LYS CA . 30176 1 73 . 1 1 8 8 LYS CB C 13 28.970 0.200 . 1 . . . . A 8 LYS CB . 30176 1 74 . 1 1 8 8 LYS CG C 13 25.177 0.200 . 1 . . . . A 8 LYS CG . 30176 1 75 . 1 1 8 8 LYS CD C 13 33.301 0.200 . 1 . . . . A 8 LYS CD . 30176 1 76 . 1 1 8 8 LYS CE C 13 42.194 0.200 . 1 . . . . A 8 LYS CE . 30176 1 77 . 1 1 8 8 LYS N N 15 116.95 0.300 . 1 . . . . A 8 LYS N . 30176 1 78 . 1 1 9 9 ALA H H 1 7.6650 0.0500 . 1 . . . . A 9 ALA H . 30176 1 79 . 1 1 9 9 ALA HA H 1 4.1720 0.0500 . 1 . . . . A 9 ALA HA . 30176 1 80 . 1 1 9 9 ALA HB1 H 1 1.4220 0.0500 . 1 . . . . A 9 ALA HB1 . 30176 1 81 . 1 1 9 9 ALA HB2 H 1 1.4220 0.0500 . 1 . . . . A 9 ALA HB2 . 30176 1 82 . 1 1 9 9 ALA HB3 H 1 1.4220 0.0500 . 1 . . . . A 9 ALA HB3 . 30176 1 83 . 1 1 9 9 ALA CA C 13 53.420 0.200 . 1 . . . . A 9 ALA CA . 30176 1 84 . 1 1 9 9 ALA CB C 13 18.120 0.200 . 1 . . . . A 9 ALA CB . 30176 1 85 . 1 1 9 9 ALA N N 15 120.90 0.300 . 1 . . . . A 9 ALA N . 30176 1 86 . 1 1 10 10 PRO HA H 1 4.4240 0.0500 . 1 . . . . A 10 PRO HA . 30176 1 87 . 1 1 10 10 PRO HB2 H 1 2.3980 0.0500 . 2 . . . . A 10 PRO HB2 . 30176 1 88 . 1 1 10 10 PRO HB3 H 1 1.9170 0.0500 . 2 . . . . A 10 PRO HB3 . 30176 1 89 . 1 1 10 10 PRO HG2 H 1 2.1450 0.0500 . 2 . . . . A 10 PRO HG2 . 30176 1 90 . 1 1 10 10 PRO HG3 H 1 2.0190 0.0500 . 2 . . . . A 10 PRO HG3 . 30176 1 91 . 1 1 10 10 PRO HD2 H 1 3.7810 0.0500 . 2 . . . . A 10 PRO HD2 . 30176 1 92 . 1 1 10 10 PRO HD3 H 1 3.6670 0.0500 . 2 . . . . A 10 PRO HD3 . 30176 1 93 . 1 1 10 10 PRO CB C 13 31.417 0.200 . 1 . . . . A 10 PRO CB . 30176 1 94 . 1 1 10 10 PRO CG C 13 28.079 0.200 . 1 . . . . A 10 PRO CG . 30176 1 95 . 1 1 10 10 PRO CD C 13 50.506 0.200 . 1 . . . . A 10 PRO CD . 30176 1 96 . 1 1 11 11 CGU H H 1 7.9860 0.0500 . 1 . . . . A 11 CGU H . 30176 1 97 . 1 1 11 11 CGU N N 15 120.25 0.300 . 1 . . . . A 11 CGU N . 30176 1 98 . 1 1 11 11 CGU CA C 13 57.450 0.200 . 1 . . . . A 11 CGU CA . 30176 1 99 . 1 1 11 11 CGU CB C 13 30.320 0.200 . 1 . . . . A 11 CGU CB . 30176 1 100 . 1 1 11 11 CGU CG C 13 53.950 0.200 . 1 . . . . A 11 CGU CG . 30176 1 101 . 1 1 11 11 CGU HA H 1 4.5760 0.0500 . 1 . . . . A 11 CGU HA . 30176 1 102 . 1 1 11 11 CGU HB2 H 1 2.1840 0.0500 . 2 . . . . A 11 CGU HB2 . 30176 1 103 . 1 1 11 11 CGU HB3 H 1 2.0220 0.0500 . 2 . . . . A 11 CGU HB3 . 30176 1 104 . 1 1 11 11 CGU HG H 1 3.6400 0.0500 . 2 . . . . A 11 CGU HG . 30176 1 105 . 1 1 12 12 PHE H H 1 8.2500 0.0500 . 1 . . . . A 12 PHE H . 30176 1 106 . 1 1 12 12 PHE HA H 1 4.4820 0.0500 . 1 . . . . A 12 PHE HA . 30176 1 107 . 1 1 12 12 PHE HB2 H 1 3.1980 0.0500 . 2 . . . . A 12 PHE HB2 . 30176 1 108 . 1 1 12 12 PHE HD1 H 1 7.3040 0.0500 . 3 . . . . A 12 PHE HD1 . 30176 1 109 . 1 1 12 12 PHE HE1 H 1 7.3710 0.0500 . 3 . . . . A 12 PHE HE1 . 30176 1 110 . 1 1 12 12 PHE HZ H 1 7.2970 0.0500 . 1 . . . . A 12 PHE HZ . 30176 1 111 . 1 1 12 12 PHE CA C 13 59.500 0.200 . 1 . . . . A 12 PHE CA . 30176 1 112 . 1 1 12 12 PHE CB C 13 38.201 0.200 . 1 . . . . A 12 PHE CB . 30176 1 113 . 1 1 12 12 PHE CD1 C 13 131.36 0.200 . 3 . . . . A 12 PHE CD1 . 30176 1 114 . 1 1 12 12 PHE CE1 C 13 131.36 0.200 . 3 . . . . A 12 PHE CE1 . 30176 1 115 . 1 1 12 12 PHE CZ C 13 129.69 0.200 . 1 . . . . A 12 PHE CZ . 30176 1 116 . 1 1 12 12 PHE N N 15 121.38 0.300 . 1 . . . . A 12 PHE N . 30176 1 117 . 1 1 13 13 ALA H H 1 7.7890 0.0500 . 1 . . . . A 13 ALA H . 30176 1 118 . 1 1 13 13 ALA HA H 1 4.0490 0.0500 . 1 . . . . A 13 ALA HA . 30176 1 119 . 1 1 13 13 ALA HB1 H 1 1.4710 0.0500 . 1 . . . . A 13 ALA HB1 . 30176 1 120 . 1 1 13 13 ALA HB2 H 1 1.4710 0.0500 . 1 . . . . A 13 ALA HB2 . 30176 1 121 . 1 1 13 13 ALA HB3 H 1 1.4710 0.0500 . 1 . . . . A 13 ALA HB3 . 30176 1 122 . 1 1 13 13 ALA CA C 13 54.910 0.200 . 1 . . . . A 13 ALA CA . 30176 1 123 . 1 1 13 13 ALA CB C 13 17.870 0.200 . 1 . . . . A 13 ALA CB . 30176 1 124 . 1 1 13 13 ALA N N 15 119.86 0.300 . 1 . . . . A 13 ALA N . 30176 1 125 . 1 1 14 14 ARG H H 1 7.8450 0.0500 . 1 . . . . A 14 ARG H . 30176 1 126 . 1 1 14 14 ARG HA H 1 3.9230 0.0500 . 1 . . . . A 14 ARG HA . 30176 1 127 . 1 1 14 14 ARG HB2 H 1 1.9430 0.0500 . 2 . . . . A 14 ARG HB2 . 30176 1 128 . 1 1 14 14 ARG HB3 H 1 1.9280 0.0500 . 2 . . . . A 14 ARG HB3 . 30176 1 129 . 1 1 14 14 ARG HG2 H 1 1.6830 0.0500 . 2 . . . . A 14 ARG HG2 . 30176 1 130 . 1 1 14 14 ARG HG3 H 1 1.4560 0.0500 . 2 . . . . A 14 ARG HG3 . 30176 1 131 . 1 1 14 14 ARG HD2 H 1 3.0110 0.0500 . 2 . . . . A 14 ARG HD2 . 30176 1 132 . 1 1 14 14 ARG CA C 13 59.440 0.200 . 1 . . . . A 14 ARG CA . 30176 1 133 . 1 1 14 14 ARG CB C 13 30.398 0.200 . 1 . . . . A 14 ARG CB . 30176 1 134 . 1 1 14 14 ARG CG C 13 27.284 0.200 . 1 . . . . A 14 ARG CG . 30176 1 135 . 1 1 14 14 ARG CD C 13 42.478 0.200 . 1 . . . . A 14 ARG CD . 30176 1 136 . 1 1 14 14 ARG N N 15 121.76 0.300 . 1 . . . . A 14 ARG N . 30176 1 137 . 1 1 15 15 CGU H H 1 8.3650 0.0500 . 1 . . . . A 15 CGU H . 30176 1 138 . 1 1 15 15 CGU N N 15 118.75 0.300 . 1 . . . . A 15 CGU N . 30176 1 139 . 1 1 15 15 CGU CA C 13 58.228 0.200 . 1 . . . . A 15 CGU CA . 30176 1 140 . 1 1 15 15 CGU CB C 13 32.175 0.200 . 1 . . . . A 15 CGU CB . 30176 1 141 . 1 1 15 15 CGU CG C 13 53.785 0.200 . 1 . . . . A 15 CGU CG . 30176 1 142 . 1 1 15 15 CGU HA H 1 4.0350 0.0500 . 1 . . . . A 15 CGU HA . 30176 1 143 . 1 1 15 15 CGU HB2 H 1 2.4860 0.0500 . 2 . . . . A 15 CGU HB2 . 30176 1 144 . 1 1 15 15 CGU HB3 H 1 2.2370 0.0500 . 2 . . . . A 15 CGU HB3 . 30176 1 145 . 1 1 15 15 CGU HG H 1 3.7220 0.0500 . 2 . . . . A 15 CGU HG . 30176 1 146 . 1 1 16 16 LEU H H 1 7.8140 0.0500 . 1 . . . . A 16 LEU H . 30176 1 147 . 1 1 16 16 LEU HA H 1 4.0640 0.0500 . 1 . . . . A 16 LEU HA . 30176 1 148 . 1 1 16 16 LEU HB2 H 1 1.6660 0.0500 . 2 . . . . A 16 LEU HB2 . 30176 1 149 . 1 1 16 16 LEU HB3 H 1 1.5570 0.0500 . 2 . . . . A 16 LEU HB3 . 30176 1 150 . 1 1 16 16 LEU HG H 1 1.6280 0.0500 . 1 . . . . A 16 LEU HG . 30176 1 151 . 1 1 16 16 LEU HD11 H 1 0.81700 0.0500 . 2 . . . . A 16 LEU HD11 . 30176 1 152 . 1 1 16 16 LEU HD12 H 1 0.81700 0.0500 . 2 . . . . A 16 LEU HD12 . 30176 1 153 . 1 1 16 16 LEU HD13 H 1 0.81700 0.0500 . 2 . . . . A 16 LEU HD13 . 30176 1 154 . 1 1 16 16 LEU HD21 H 1 0.77300 0.200 . 2 . . . . A 16 LEU HD21 . 30176 1 155 . 1 1 16 16 LEU HD22 H 1 0.77300 0.200 . 2 . . . . A 16 LEU HD22 . 30176 1 156 . 1 1 16 16 LEU HD23 H 1 0.77300 0.200 . 2 . . . . A 16 LEU HD23 . 30176 1 157 . 1 1 16 16 LEU CA C 13 57.085 0.200 . 1 . . . . A 16 LEU CA . 30176 1 158 . 1 1 16 16 LEU CB C 13 42.100 0.200 . 1 . . . . A 16 LEU CB . 30176 1 159 . 1 1 16 16 LEU CG C 13 26.745 0.200 . 1 . . . . A 16 LEU CG . 30176 1 160 . 1 1 16 16 LEU CD1 C 13 23.650 0.200 . 2 . . . . A 16 LEU CD1 . 30176 1 161 . 1 1 16 16 LEU CD2 C 13 24.810 0.200 . 2 . . . . A 16 LEU CD2 . 30176 1 162 . 1 1 16 16 LEU N N 15 119.10 0.300 . 1 . . . . A 16 LEU N . 30176 1 163 . 1 1 17 17 ALA H H 1 7.6910 0.0500 . 1 . . . . A 17 ALA H . 30176 1 164 . 1 1 17 17 ALA HA H 1 4.1770 0.0500 . 1 . . . . A 17 ALA HA . 30176 1 165 . 1 1 17 17 ALA HB1 H 1 1.4330 0.0500 . 1 . . . . A 17 ALA HB1 . 30176 1 166 . 1 1 17 17 ALA HB2 H 1 1.4330 0.0500 . 1 . . . . A 17 ALA HB2 . 30176 1 167 . 1 1 17 17 ALA HB3 H 1 1.4330 0.0500 . 1 . . . . A 17 ALA HB3 . 30176 1 168 . 1 1 17 17 ALA CA C 13 53.630 0.200 . 1 . . . . A 17 ALA CA . 30176 1 169 . 1 1 17 17 ALA CB C 13 18.410 0.200 . 1 . . . . A 17 ALA CB . 30176 1 170 . 1 1 17 17 ALA N N 15 120.90 0.300 . 1 . . . . A 17 ALA N . 30176 1 171 . 1 1 18 18 ASN H H 1 7.7480 0.0500 . 1 . . . . A 18 ASN H . 30176 1 172 . 1 1 18 18 ASN HA H 1 4.6330 0.0500 . 1 . . . . A 18 ASN HA . 30176 1 173 . 1 1 18 18 ASN HB2 H 1 2.7670 0.0500 . 2 . . . . A 18 ASN HB2 . 30176 1 174 . 1 1 18 18 ASN HB3 H 1 2.6650 0.0500 . 2 . . . . A 18 ASN HB3 . 30176 1 175 . 1 1 18 18 ASN HD21 H 1 7.5950 0.0500 . 2 . . . . A 18 ASN HD21 . 30176 1 176 . 1 1 18 18 ASN HD22 H 1 6.8330 0.0500 . 2 . . . . A 18 ASN HD22 . 30176 1 177 . 1 1 18 18 ASN CA C 13 53.791 0.200 . 1 . . . . A 18 ASN CA . 30176 1 178 . 1 1 18 18 ASN CB C 13 39.144 0.200 . 1 . . . . A 18 ASN CB . 30176 1 179 . 1 1 18 18 ASN N N 15 116.04 0.300 . 1 . . . . A 18 ASN N . 30176 1 180 . 1 1 18 18 ASN ND2 N 15 113.25 0.300 . 1 . . . . A 18 ASN ND2 . 30176 1 181 . 1 1 19 19 TYR H H 1 7.7830 0.0500 . 1 . . . . A 19 TYR H . 30176 1 182 . 1 1 19 19 TYR HA H 1 4.4580 0.0500 . 1 . . . . A 19 TYR HA . 30176 1 183 . 1 1 19 19 TYR HB2 H 1 3.1260 0.0500 . 2 . . . . A 19 TYR HB2 . 30176 1 184 . 1 1 19 19 TYR HB3 H 1 3.0620 0.0500 . 2 . . . . A 19 TYR HB3 . 30176 1 185 . 1 1 19 19 TYR HD1 H 1 7.2900 0.0500 . 3 . . . . A 19 TYR HD1 . 30176 1 186 . 1 1 19 19 TYR HE1 H 1 6.8580 0.0500 . 3 . . . . A 19 TYR HE1 . 30176 1 187 . 1 1 19 19 TYR CA C 13 58.295 0.200 . 1 . . . . A 19 TYR CA . 30176 1 188 . 1 1 19 19 TYR CB C 13 38.720 0.200 . 1 . . . . A 19 TYR CB . 30176 1 189 . 1 1 19 19 TYR CD1 C 13 133.07 0.200 . 3 . . . . A 19 TYR CD1 . 30176 1 190 . 1 1 19 19 TYR CE1 C 13 118.20 0.200 . 3 . . . . A 19 TYR CE1 . 30176 1 191 . 1 1 19 19 TYR N N 15 121.71 0.300 . 1 . . . . A 19 TYR N . 30176 1 192 . 1 1 20 20 NH2 N N 15 108.08 0.300 . 1 . . . . A 20 NH2 N . 30176 1 193 . 1 1 20 20 NH2 HN1 H 1 7.4010 0.0500 . 2 . . . . A 20 NH2 HN1 . 30176 1 194 . 1 1 20 20 NH2 HN2 H 1 7.0600 0.0500 . 2 . . . . A 20 NH2 HN2 . 30176 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30176 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height ?-? 4.763 7.776 447154 ?-? 4.129 8.309 835295 ?-? 7.787 8.780 1944191 ?-? 1.558 6.848 1359380 ?-? 0.798 1.551 1955153 ?-? 0.776 1.603 1583168 ?-? 1.624 2.894 1676340 ?-? 7.685 1.460 1345309 ?-? 2.472 4.012 1115885 ?-? 4.131 3.734 2294993 ?-? 0.886 4.015 917922 ?-? 1.919 3.774 1161389 ?-? 0.875 1.556 1493697 ?-? 4.794 8.431 590996 ?-? 8.775 7.290 245294 ?-? 8.596 7.656 896628 ?-? 6.847 6.360 778956 ?-? 0.875 1.742 1410754 ?-? 4.128 3.838 1747938 ?-? 4.038 3.747 6802704 ?-? 1.906 4.416 1778803 ?-? 2.290 3.945 1264585 ?-? 7.296 6.848 1141779 ?-? 4.223 7.366 519764 ?-? 4.015 7.594 345218 ?-? 1.507 4.068 1500208 ?-? 2.438 7.747 361726 ?-? 3.184 8.064 640255 ?-? 4.022 8.162 295254 ?-? 7.370 6.852 1119785 ?-? 1.557 4.220 1170448 ?-? 3.005 3.366 8025899 ?-? 3.733 8.310 835570 ?-? 3.715 8.161 561461 ?-? 4.073 6.848 581734 ?-? 2.894 1.624 1325386 ?-? 3.363 3.008 8346067 ?-? 1.447 3.356 1461837 ?-? 7.388 8.311 303720 ?-? 1.548 0.769 2759652 ?-? 3.948 3.223 4834947 ?-? 2.162 3.570 1106325 ?-? 2.168 3.507 1286535 ?-? 1.685 3.356 1605843 ?-? 1.886 3.519 1799582 ?-? 2.369 4.014 1120794 ?-? 2.038 2.891 715944 ?-? 2.139 3.682 1689700 ?-? 2.014 4.334 606300 ?-? 2.288 8.309 1180754 ?-? 2.475 4.471 672138 ?-? 2.015 3.642 3134244 ?-? 7.923 8.310 436785 ?-? 8.243 8.783 246836 ?-? 4.222 4.442 4970146 ?-? 3.683 7.654 374492 ?-? 2.472 3.722 1789585 ?-? 2.290 3.945 1264585 ?-? 2.226 4.030 1879278 ?-? 1.875 8.967 221721 ?-? 4.224 7.295 522330 ?-? 3.054 6.844 353869 ?-? 2.166 8.958 236014 ?-? 1.472 6.846 541237 ?-? 4.758 9.125 299708 Gla7HN-? 8.099 8.309 4674374 Ala13HB#-? 1.472 6.845 548926 Glu2HB#-HA 2.089 4.015 4303953 Gly1HA1-Glu2HN 4.016 8.943 245955 Gly1HA2-Glu2HN 3.948 8.942 167263 Glu2HB#-HN 2.092 8.945 299617 Gly1HA1-Gla3HA 4.018 4.449 3585803 Glu2HG1-Gla3HA 2.389 4.413 3472070 Gla3HB1-HA 2.171 4.413 2482768 Gla3HB1-HB2 2.171 1.892 8150262 Gly1HA-Gla3HN 4.019 9.125 220649 Glu2HB#-Gla3HN 2.089 9.126 464963 Gla3HN-Glu2HN 9.125 8.968 333411 Glu2HN-Gla3HN 8.964 9.125 689522 Gla3HA-HN 4.419 9.120 286338 Gla3HB1-HN 2.172 9.126 829170 Gla3HB2-HN 1.885 9.126 768754 Gla3HN-Gla4HN 9.124 7.864 500011 Gla4HN-Gla3HN 7.864 9.125 466625 Gla4HB1-HA 2.431 3.958 1132359 Gla4HB2-HA 2.039 3.957 2112421 Gla4HG-HA 3.227 3.950 2872025 Gla4HG-HB1 3.225 2.422 1078409 Gla4HB1-HG 2.427 3.222 2366154 Gla4HG-HB2 3.227 2.049 3316825 Gla4HB2-HG 2.038 3.223 5095810 Glu2HN-Gla4HN 8.972 7.861 313516 Gla3HA-Gla4HN 4.426 7.863 431093 Gla3HB1-Gla4HN 2.172 7.862 620774 Gla3HG-Gla4HN 3.508 7.864 273733 Gla4HA-HN 3.949 7.863 1562345 Gla4HB1-HN 2.428 7.864 2174390 Gla4HB2-HN 2.038 7.863 1539210 Gla4HG-HN 3.228 7.864 867145 Gla4HN-Leu5HN 7.861 7.493 1742325 Leu5HN-Gla4HN 7.491 7.863 2405489 Leu5HB1-HA 1.824 4.014 1095146 Leu5HB1-HA 1.821 4.095 1103258 Leu5HB2-HA 1.552 4.093 3605274 Leu5HD2#-HA 0.868 4.097 1369344 Leu5HB2-HB1 1.559 1.821 5774578 Leu5HD2#-HG 0.877 1.744 1457387 Gly1HA1-Leu5HN 4.013 7.493 628918 Gly1HA2-Leu5HN 3.951 7.492 615787 Gla4HB1-Leu5HN 2.429 7.492 907700 Gla4HB2-Leu5HN 2.038 7.493 759944 Leu5HA-HN 4.100 7.494 1092513 Leu5HB1-HN 1.823 7.493 1463451 Leu5HB2-HN 1.557 7.492 1236872 Leu5HG-HN 1.758 7.493 1001006 Ala6HB#-HA 1.475 4.087 3476551 Gla3HA-Ala6HN 4.419 7.922 1133881 Gla4HA-Ala6HN 3.947 7.921 370390 Leu5HB1-Ala6HN 1.823 7.922 978097 Leu5HB2-Ala6HN 1.548 7.922 2463508 Leu5HN-Ala6HN 7.493 7.922 1699111 Ala6HA-HN 4.096 7.922 2325155 Ala6HB#-HN 1.476 7.922 3900758 Gla7HB#-HA 2.288 4.124 5157366 Gla7HG-HA 3.739 4.131 2360271 Ala6HB#-Gla7HG 1.467 3.747 2000143 Gla7HB#-HG 2.288 3.740 1854682 Gla7HB#-HG 2.288 3.835 1250643 ?-Gla7HN 3.832 8.098 1539175 ?-Gla7HN 8.309 8.098 8024707 Gla3HA-Gla7HN 4.419 8.097 368449 Gla4HA-Gla7HN 3.948 8.098 616353 Gla4HB1-Gla7HN 2.463 8.098 758669 Leu5HB2-Gla7HN 1.544 8.098 801603 Ala6HB#-Gla7HN 1.476 8.099 1583924 Gla7HN-Ala6HN 8.098 7.922 2745363 Ala6HN-Gla7HN 7.924 8.100 1470411 Gla7HA-HN 4.128 8.098 2600008 Gla7HB#-HN 2.289 8.098 3761006 Gla7HG-HN 3.738 8.098 2399636 Gla7HN-Lys8HN 8.098 7.385 678353 Lys8HN-Gla7HN 7.386 8.099 1113924 Ala9HN-Gla7HN 7.686 8.099 504085 Lys8HB1-HA 1.646 4.333 2002640 Lys8HD1-HA 1.716 4.333 1874310 Lys8HG1-HA 1.555 4.333 1121991 Lys8HG2-HA 1.447 4.333 1429221 Phe12HE#-Lys8HB1 7.378 1.648 1216480 Phe12HZ-Lys8HB1 7.298 1.644 789499 Phe12HZ-Lys8HG2 7.298 1.464 747971 Ala6HA-Lys8HN 4.113 7.381 610267 Gla7HB#-Lys8HN 2.288 7.383 668023 Lys8HA-HN 4.335 7.380 666373 ?-Ala9HN 4.445 7.656 617796 Lys8HA-Ala9HN 4.335 7.658 313150 Lys8HG1-Ala9HN 1.555 7.657 1546095 Lys8HN-Ala9HN 7.388 7.743 4330811 Ala9HA-HN 4.161 7.661 800851 Pro10HD1-Ala9HN 3.774 7.660 452638 Lys8HG2-Pro10HA 1.471 4.415 2508245 Ala9HA-Pro10HA 4.154 4.415 5203123 Pro10HB2-HA 1.908 4.414 1778803 Pro10HG2-HA 2.005 4.415 1698141 Pro10HB1-HB2 2.388 1.916 9876989 Lys8HG1-Pro10HD1 1.555 3.773 2352891 Pro10HB1-HD1 2.390 3.773 718336 Pro10HG1-HD1 2.140 3.771 1455619 Pro10HG2-HD1 2.010 3.772 2612517 Lys8HG1-Pro10HD2 1.555 3.684 1285743 Pro10HG2-HD2 2.011 3.682 2266948 Gla11HB1-HG 2.170 3.643 1801315 Gla11HB2-HG 2.012 3.623 2672577 Pro10HA-Gla11HN 4.419 7.974 360628 Pro10HB1-Gla11HN 2.390 7.975 363107 Pro10HB2-Gla11HN 1.919 7.973 636312 Pro10HD2-Gla11HN 3.685 7.973 518855 Gla11HA-HN 4.570 7.975 743656 Gla11HB1-HN 2.164 7.973 1239190 Gla11HB2-HN 2.013 7.973 1696015 Gla15HN-Gla11HN 8.351 7.975 1015219 Phe12HB#-HA 3.187 4.472 1516589 ?-Phe12HD# 2.471 7.365 441891 Lys8HE#-Phe12HD# 2.895 7.301 468773 Lys8HG2-Phe12HD# 1.461 7.301 663183 Phe12HA-HD# 4.468 7.301 2767703 Phe12HB#-HD# 3.188 7.301 3490367 Phe12HN-HD# 8.243 7.302 611203 ?-Phe12HE# 4.458 7.367 1171998 Phe12HE#-Lys8HD1 7.379 1.709 1144895 Lys8HD1-Phe12HE# 1.713 7.372 1344628 Lys8HD2-Phe12HE# 1.644 7.369 1320870 Lys8HE#-Phe12HE# 2.896 7.368 307805 Phe12HE#-Lys8HG1 7.377 1.556 1695566 Lys8HG1-Phe12HE# 1.555 7.369 1295031 Phe12HE#-Lys8HG2 7.380 1.465 1154348 Lys8HG2-Phe12HE# 1.456 7.372 764651 Phe12HB#-HE# 3.188 7.366 1202205 ?-Phe12HN 2.438 8.250 1236193 ?-Phe12HN 4.221 8.248 458476 ?-Phe12HN 4.005 8.251 660317 ?-Phe12HN 8.781 8.247 793481 Lys8HA-Phe12HN 4.334 8.247 327284 Lys8HB1-Phe12HN 1.647 8.245 385519 Lys8HG1-Phe12HN 1.557 8.247 439998 Pro10HB2-Phe12HN 1.918 8.248 700706 Pro10HD2-Phe12HN 3.689 8.250 1362114 Ala11HA-Phe12HN 4.567 8.247 699182 Gla11HB1-Phe12HN 2.176 8.248 837261 Gla11HB2-Phe12HN 2.016 8.247 1440716 Phe12HN-Gla11HN 8.247 7.973 1942881 Gla11HN-Phe12HN 7.974 8.247 1713977 Phe12HA-HN 4.470 8.247 2134818 Phe12HB#-HN 3.187 8.247 4515833 Phe12HB#-HN 3.187 8.247 4515833 Phe12HZ-HN 7.302 8.247 560856 Ala13HB#-Phe12HN 1.466 8.247 659342 Phe12HN-Ala13HN 8.247 7.787 1584915 Ala13HN-Phe12HN 7.790 8.248 2052489 ?-Phe12HZ 2.468 7.299 650908 Phe12HZ-Lys8HD1 7.298 1.706 532621 Lys8HD1-Phe12HZ 1.710 7.300 931011 Lys8HD2-Phe12HZ 1.640 7.300 1193825 Phe12HZ-Lys8HG1 7.293 1.556 1436346 Lys8HG1-Phe12HZ 1.558 7.299 1181494 Ala13HA-Phe12HZ 4.047 7.301 518361 Ala13HB#-HA 1.466 4.042 3372033 ?-Ala13HN 3.747 7.787 538858 Phe12HB#-Ala13HN 3.189 7.785 1048532 Ala13HA-HN 4.043 7.784 1665752 Ala13HB#-HN 1.465 7.787 2841008 Arg14HB2-HA 1.916 3.907 2851364 Arg14HG1-HA 1.689 3.910 1461637 Arg14HG2-HA 1.434 3.908 2716881 Arg14HD#-HB1 3.009 1.914 1419450 ?-Arg14HB2 3.361 1.915 1043712 Arg14HG1-HB2 1.687 1.914 3592440 Arg14HB2-HG2 1.913 1.445 3323362 Arg14HG2-HB2 1.450 1.916 3213626 ?-Arg14HG1 3.363 1.685 1516791 Arg14HD#-HG1 3.009 1.681 1273220 ?-Arg14HG2 3.363 1.440 1430861 Arg14HD#-HG2 3.009 1.447 1000238 Arg14HG1-HG2 1.672 1.458 11618050 ?-Arg14HN 3.798 7.839 639600 Gla11HA-Arg14HN 4.569 7.840 1008433 Phe12HE#-Arg14HN 7.377 7.840 4096088 Ala13HA-Arg14HN 4.039 7.839 732248 Arg14HA-HN 3.913 7.839 1691180 Arg14HB2-HN 1.917 7.840 4352010 Arg14HG1-HN 1.684 7.838 908171 Arg14HG2-HN 1.462 7.839 2484754 Gla15HN-Arg14HN 8.358 7.840 1668615 Gla15HB1-HA 2.475 4.028 1374095 Gla15HB2-HA 2.223 4.011 2054782 Gla15HG-HA 3.748 4.041 7501443 Gla11HA-Gla15HN 4.572 8.360 356426 Phe12HA-Gla15HN 4.474 8.360 588566 Arg14HA-Gla15HN 3.911 8.359 624428 Arg14HB2-Gla15HN 1.923 8.359 1989136 Arg14HD#-Gla15HN 3.009 8.484 291120 Arg14HG2-Gla15HN 1.454 8.359 472014 Gla15HA-HN 4.022 8.359 1727666 Gla15HB1-HN 2.476 8.359 2183801 Gla15HB2-HN 2.231 8.358 1082098 Gla15HG-HN 3.715 8.359 3532916 Gla15HN-Leu16HN 8.363 7.810 1585986 Leu16HN-Gla15HN 7.828 8.359 2142805 Leu16HB1-HA 1.654 4.053 1762843 Leu16HD1#-HA 0.807 4.054 1695608 Phe12HN-Leu16HN 8.248 7.809 1184405 Gla15HB1-Leu16HN 2.475 7.809 1149024 Gla15HB2-Leu16HN 2.229 7.809 646217 Gla15HG-Leu16HN 3.736 7.808 539994 Leu16HA-HN 4.051 7.808 1753277 Leu16HB1-HN 1.659 7.809 2003234 Leu16HB2-HN 1.546 7.809 1509063 Leu16HD1#-HN 0.804 7.810 354753 Leu16HN-Asn18HD21 7.813 7.594 4133557 Asn18HD21-Leu16HN 7.595 7.815 1643372 Asn18HD22-Leu16HN 6.830 7.816 1355479 Ala17HB#-HA 1.420 4.160 4819017 Arg14HA-Ala17HN 3.911 7.684 697417 Leu16HA-Ala17HN 4.049 7.684 852299 Leu16HB1-Ala17HN 1.658 7.684 909759 Leu16HB2-Ala17HN 1.549 7.683 1261363 Ala17HA-HN 4.167 7.683 1533451 Ala17HB#-HN 1.424 7.685 5288271 Asn18HB1-HD21 2.757 7.594 421811 Asn18HB2-HD21 2.654 7.594 849593 Asn18HD21-HD22 7.593 6.826 17320728 Asn18HD22-HD21 6.826 7.592 16264878 Asn18HB1-HD22 2.754 6.828 323094 Asn18HB2-HD22 2.657 6.828 634117 Tyr19HE#-Asn18HD22 7.191 6.843 12528806 Gla15HA-Asn18HN 4.035 7.744 905143 Ala17HA-Asn18HN 4.167 7.742 624635 Ala17HB#-Asn18HN 1.423 7.742 1471407 Asn18HA-HN 4.628 7.742 1598292 Asn18HB1-HN 2.757 7.742 800891 Asn18HB2-HN 2.655 7.741 1811035 Asn18HB2-Tyr19H1 2.654 7.388 361958 Tyr19HA-H1 4.449 7.397 930957 Tyr19H1-H2 7.054 7.397 9354626 Tyr19H1-H2 7.396 7.054 8901744 Tyr19HE#-H2 7.194 6.973 5225779 Tyr19HN-H2 7.776 7.052 322369 Leu16HB2-Tyr19HA 1.555 4.450 1781700 Ala13HB#-Tyr19HE# 1.469 7.195 413995 Leu16HA-Tyr19HE# 4.059 7.193 1725317 Leu16HB1-Tyr19HE# 1.555 7.194 800094 Tyr19HA-HE# 4.450 7.193 1210485 Tyr19HB1-HE# 3.122 7.193 2205585 Tyr19HB2-HE# 3.055 7.192 2070038 Tyr19HB2-HE# 2.946 7.193 1125458 Asn18HA-Tyr19HN 4.627 7.776 946861 Asn18HB1-Tyr19HN 2.756 7.778 476077 Asn18HB2-Tyr19HN 2.651 7.779 571123 Tyr19H1-HN 7.392 7.779 1470723 Tyr19HA-HN 4.452 7.780 1949654 Tyr19HB1-HN 3.123 7.778 1581554 Tyr19HB2-HN 3.055 7.777 1978460 Tyr19HB2-HN 2.949 7.778 809904 Tyr19HN-HE# 7.780 7.193 1032391 Tyr19HE#-HN 7.194 7.778 805568 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 20 ppm . . . 4.76 . . 30176 1 stop_ save_