data_30179 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30179 _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 2016-12-09 _Entry.Original_release_date 2016-12-09 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 F. Castellino F. J. . . 30179 2 Y. Yuan Y. . . . 30179 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30179 'TRANSPORT PROTEIN INHIBITOR' . 30179 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30179 spectral_peak_list 1 30179 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 61 30179 '15N chemical shifts' 19 30179 '1H chemical shifts' 109 30179 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' 30179 1 . . 2017-06-23 2016-09-12 original author 'original release' 30179 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30178 'Magnesium-bound Conantokin-R1B Mutant' 30179 PDB 5TBR 'BMRB Entry Tracking System' 30179 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30179 _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. . . . 30179 1 2 Rashna Balsara R. D. . . 30179 1 3 Jaroslav Zajicek J. . . . 30179 1 4 Shailaja Kunda S. . . . 30179 1 5 Francis Castellino F. J. . . 30179 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30179 _Assembly.ID 1 _Assembly.Name Conantokin-R1-B _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 . . . . . . 30179 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30179 _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 ; GEXXLAXKAAXFARXLANYX ; _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 2360.336 _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 . 30179 1 2 . GLU . 30179 1 3 . CGU . 30179 1 4 . CGU . 30179 1 5 . LEU . 30179 1 6 . ALA . 30179 1 7 . CGU . 30179 1 8 . LYS . 30179 1 9 . ALA . 30179 1 10 . ALA . 30179 1 11 . CGU . 30179 1 12 . PHE . 30179 1 13 . ALA . 30179 1 14 . ARG . 30179 1 15 . CGU . 30179 1 16 . LEU . 30179 1 17 . ALA . 30179 1 18 . ASN . 30179 1 19 . TYR . 30179 1 20 . NH2 . 30179 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 30179 1 . GLU 2 2 30179 1 . CGU 3 3 30179 1 . CGU 4 4 30179 1 . LEU 5 5 30179 1 . ALA 6 6 30179 1 . CGU 7 7 30179 1 . LYS 8 8 30179 1 . ALA 9 9 30179 1 . ALA 10 10 30179 1 . CGU 11 11 30179 1 . PHE 12 12 30179 1 . ALA 13 13 30179 1 . ARG 14 14 30179 1 . CGU 15 15 30179 1 . LEU 16 16 30179 1 . ALA 17 17 30179 1 . ASN 18 18 30179 1 . TYR 19 19 30179 1 . NH2 20 20 30179 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 30179 _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 . 745791 organism . 'Conus rolani' 'Conus rolani' . . Eukaryota Metazoa Conus rolani . . . . . . . . . . . . . 30179 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 30179 _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' . . . . . . . . . . . . . . . . 30179 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 30179 _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 30179 CGU C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30179 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 30179 CGU N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30179 CGU N[CH](CC(C(O)=O)C(O)=O)C(O)=O SMILES CACTVS 3.341 30179 CGU O=C(O)C(C(=O)O)CC(N)C(=O)O SMILES ACDLabs 10.04 30179 CGU UHBYWPGGCSDKFX-VKHMYHEASA-N InChIKey InChI 1.03 30179 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 30179 CGU '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30179 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 . 30179 CGU CA CA CA CA . C . . S 0 . . . 1 no no . . . . 84.103 . 40.544 . 36.215 . -0.320 0.360 1.436 2 . 30179 CGU C C C C . C . . N 0 . . . 1 no no . . . . 85.312 . 41.493 . 36.033 . 0.145 -0.150 2.775 3 . 30179 CGU O O O O . O . . N 0 . . . 1 no no . . . . 85.129 . 42.700 . 35.847 . 0.913 0.506 3.437 4 . 30179 CGU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 86.524 . 40.944 . 35.948 . -0.292 -1.334 3.231 5 . 30179 CGU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 84.084 . 39.812 . 37.571 . 0.634 -0.125 0.344 6 . 30179 CGU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 82.904 . 39.995 . 38.557 . 0.161 0.392 -1.015 7 . 30179 CGU CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 82.437 . 38.657 . 39.146 . 1.102 -0.085 -2.090 8 . 30179 CGU CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 81.785 . 40.785 . 37.909 . -1.226 -0.125 -1.294 9 . 30179 CGU OE11 OE11 OE11 OE1 . O . . N 0 . . . 0 no no . . . . 81.395 . 38.662 . 39.841 . 2.053 -0.771 -1.799 10 . 30179 CGU OE12 OE12 OE12 OE2 . O . . N 0 . . . 0 no no . . . . 83.104 . 37.615 . 38.942 . 0.883 0.249 -3.371 11 . 30179 CGU OE21 OE21 OE21 OE3 . O . . N 0 . . . 0 no no . . . . 80.951 . 40.183 . 37.202 . -1.779 -0.836 -0.489 12 . 30179 CGU OE22 OE22 OE22 OE4 . O . . N 0 . . . 0 no no . . . . 81.749 . 42.011 . 38.135 . -1.847 0.202 -2.438 13 . 30179 CGU H H H 1HN . H . . N 0 . . . 1 no no . . . . 83.356 . 38.972 . 35.229 . 0.603 2.129 1.641 14 . 30179 CGU HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 85.044 . 39.107 . 35.037 . -0.556 2.125 0.511 15 . 30179 CGU HA HA HA HA . H . . N 0 . . . 1 no no . . . . 83.162 . 41.143 . 36.211 . -1.324 -0.014 1.233 16 . 30179 CGU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 87.266 . 41.526 . 35.836 . 0.006 -1.661 4.091 17 . 30179 CGU HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 84.208 . 38.720 . 37.378 . 1.637 0.249 0.546 18 . 30179 CGU HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 85.028 . 40.057 . 38.110 . 0.649 -1.215 0.332 19 . 30179 CGU HG HG HG HG . H . . N 0 . . . 1 no no . . . . 83.262 . 40.593 . 39.426 . 0.146 1.482 -1.003 20 . 30179 CGU HE12 HE12 HE12 HE2 . H . . N 0 . . . 0 no no . . . . 82.814 . 36.786 . 39.306 . 1.486 -0.057 -4.061 21 . 30179 CGU HE22 HE22 HE22 HE4 . H . . N 0 . . . 0 no no . . . . 81.047 . 42.506 . 37.728 . -2.737 -0.129 -2.618 22 . 30179 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 . 30179 CGU 2 . SING N H no N 2 . 30179 CGU 3 . SING N HN2 no N 3 . 30179 CGU 4 . SING CA C no N 4 . 30179 CGU 5 . SING CA CB no N 5 . 30179 CGU 6 . SING CA HA no N 6 . 30179 CGU 7 . DOUB C O no N 7 . 30179 CGU 8 . SING C OXT no N 8 . 30179 CGU 9 . SING OXT HXT no N 9 . 30179 CGU 10 . SING CB CG no N 10 . 30179 CGU 11 . SING CB HB2 no N 11 . 30179 CGU 12 . SING CB HB3 no N 12 . 30179 CGU 13 . SING CG CD1 no N 13 . 30179 CGU 14 . SING CG CD2 no N 14 . 30179 CGU 15 . SING CG HG no N 15 . 30179 CGU 16 . DOUB CD1 OE11 no N 16 . 30179 CGU 17 . SING CD1 OE12 no N 17 . 30179 CGU 18 . DOUB CD2 OE21 no N 18 . 30179 CGU 19 . SING CD2 OE22 no N 19 . 30179 CGU 20 . SING OE12 HE12 no N 20 . 30179 CGU 21 . SING OE22 HE22 no N 21 . 30179 CGU stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30179 _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 30179 NH2 N SMILES ACDLabs 10.04 30179 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30179 NH2 [NH2] SMILES CACTVS 3.341 30179 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30179 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30179 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30179 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 30179 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30179 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 . 30179 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30179 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30179 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 . 30179 NH2 2 . SING N HN2 no N 2 . 30179 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30179 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM [U-2H] HEPES, 20 mM Magnesium Chloride, 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 . . . . 30179 1 2 HEPES [U-2H] . . . . . . 20 . . mM . . . . 30179 1 3 'Magnesium Chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 30179 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 30179 _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 30179 1 pH 7.0 . pH 30179 1 pressure 1 . atm 30179 1 temperature 298 . K 30179 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30179 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30179 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30179 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30179 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30179 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30179 2 collection 30179 2 processing 30179 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30179 _Software.ID 3 _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' . . 30179 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30179 3 'structure calculation' 30179 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30179 _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 30179 _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 . . . 30179 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 30179 _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 . . . . . . . . . . . . . . . . 30179 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30179 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30179 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30179 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 30179 _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 1.0 . . . . . 30179 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 30179 _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' . . . 30179 1 2 '2D 1H-1H TOCSY' . . . 30179 1 3 '2D DQF-COSY' . . . 30179 1 4 '2D 1H-15N HSQC' . . . 30179 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 3.9730 0.0500 . 2 . . . . A 1 GLY HA2 . 30179 1 2 . 1 1 1 1 GLY HA3 H 1 4.0450 0.0500 . 2 . . . . A 1 GLY HA3 . 30179 1 3 . 1 1 1 1 GLY CA C 13 43.447 0.200 . 1 . . . . A 1 GLY CA . 30179 1 4 . 1 1 2 2 GLU HA H 1 4.0000 0.0500 . 1 . . . . A 2 GLU HA . 30179 1 5 . 1 1 2 2 GLU HB2 H 1 2.1060 0.0500 . 2 . . . . A 2 GLU HB2 . 30179 1 6 . 1 1 2 2 GLU HG2 H 1 2.3730 0.0500 . 2 . . . . A 2 GLU HG2 . 30179 1 7 . 1 1 2 2 GLU CA C 13 60.218 0.200 . 1 . . . . A 2 GLU CA . 30179 1 8 . 1 1 2 2 GLU CB C 13 29.604 0.200 . 1 . . . . A 2 GLU CB . 30179 1 9 . 1 1 2 2 GLU CG C 13 36.484 0.200 . 1 . . . . A 2 GLU CG . 30179 1 10 . 1 1 3 3 CGU H H 1 9.1900 0.0500 . 1 . . . . A 3 CGU H . 30179 1 11 . 1 1 3 3 CGU N N 15 121.11 0.300 . 1 . . . . A 3 CGU N . 30179 1 12 . 1 1 3 3 CGU CA C 13 57.535 0.200 . 1 . . . . A 3 CGU CA . 30179 1 13 . 1 1 3 3 CGU CB C 13 30.152 0.200 . 1 . . . . A 3 CGU CB . 30179 1 14 . 1 1 3 3 CGU CG C 13 54.170 0.200 . 1 . . . . A 3 CGU CG . 30179 1 15 . 1 1 3 3 CGU HA H 1 4.4780 0.0500 . 1 . . . . A 3 CGU HA . 30179 1 16 . 1 1 3 3 CGU HB2 H 1 2.2020 0.0500 . 2 . . . . A 3 CGU HB2 . 30179 1 17 . 1 1 3 3 CGU HB3 H 1 1.8870 0.0500 . 2 . . . . A 3 CGU HB3 . 30179 1 18 . 1 1 3 3 CGU HG H 1 3.5430 0.0500 . 2 . . . . A 3 CGU HG . 30179 1 19 . 1 1 4 4 CGU H H 1 7.9330 0.0500 . 1 . . . . A 4 CGU H . 30179 1 20 . 1 1 4 4 CGU N N 15 120.05 0.300 . 1 . . . . A 4 CGU N . 30179 1 21 . 1 1 4 4 CGU CA C 13 59.635 0.200 . 1 . . . . A 4 CGU CA . 30179 1 22 . 1 1 4 4 CGU CB C 13 32.990 0.200 . 1 . . . . A 4 CGU CB . 30179 1 23 . 1 1 4 4 CGU CG C 13 59.976 0.200 . 1 . . . . A 4 CGU CG . 30179 1 24 . 1 1 4 4 CGU HA H 1 4.0040 0.0500 . 1 . . . . A 4 CGU HA . 30179 1 25 . 1 1 4 4 CGU HB2 H 1 2.5010 0.0500 . 2 . . . . A 4 CGU HB2 . 30179 1 26 . 1 1 4 4 CGU HB3 H 1 2.0650 0.0500 . 2 . . . . A 4 CGU HB3 . 30179 1 27 . 1 1 4 4 CGU HG H 1 3.2630 0.0500 . 2 . . . . A 4 CGU HG . 30179 1 28 . 1 1 5 5 LEU H H 1 7.6370 0.0500 . 1 . . . . A 5 LEU H . 30179 1 29 . 1 1 5 5 LEU HA H 1 4.0880 0.0500 . 1 . . . . A 5 LEU HA . 30179 1 30 . 1 1 5 5 LEU HB2 H 1 1.9100 0.0500 . 2 . . . . A 5 LEU HB2 . 30179 1 31 . 1 1 5 5 LEU HB3 H 1 1.5600 0.0500 . 2 . . . . A 5 LEU HB3 . 30179 1 32 . 1 1 5 5 LEU HG H 1 1.8230 0.0500 . 1 . . . . A 5 LEU HG . 30179 1 33 . 1 1 5 5 LEU HD11 H 1 0.90600 0.0500 . 2 . . . . A 5 LEU HD11 . 30179 1 34 . 1 1 5 5 LEU HD12 H 1 0.90600 0.0500 . 2 . . . . A 5 LEU HD12 . 30179 1 35 . 1 1 5 5 LEU HD13 H 1 0.90600 0.0500 . 2 . . . . A 5 LEU HD13 . 30179 1 36 . 1 1 5 5 LEU HD21 H 1 0.88000 0.0500 . 2 . . . . A 5 LEU HD21 . 30179 1 37 . 1 1 5 5 LEU HD22 H 1 0.88000 0.0500 . 2 . . . . A 5 LEU HD22 . 30179 1 38 . 1 1 5 5 LEU HD23 H 1 0.88000 0.0500 . 2 . . . . A 5 LEU HD23 . 30179 1 39 . 1 1 5 5 LEU CA C 13 57.920 0.200 . 1 . . . . A 5 LEU CA . 30179 1 40 . 1 1 5 5 LEU CB C 13 41.418 0.200 . 1 . . . . A 5 LEU CB . 30179 1 41 . 1 1 5 5 LEU CG C 13 26.861 0.200 . 1 . . . . A 5 LEU CG . 30179 1 42 . 1 1 5 5 LEU CD1 C 13 25.238 0.200 . 2 . . . . A 5 LEU CD1 . 30179 1 43 . 1 1 5 5 LEU CD2 C 13 23.017 0.200 . 2 . . . . A 5 LEU CD2 . 30179 1 44 . 1 1 5 5 LEU N N 15 119.35 0.300 . 1 . . . . A 5 LEU N . 30179 1 45 . 1 1 6 6 ALA H H 1 8.0330 0.0500 . 1 . . . . A 6 ALA H . 30179 1 46 . 1 1 6 6 ALA HA H 1 4.1770 0.0500 . 1 . . . . A 6 ALA HA . 30179 1 47 . 1 1 6 6 ALA HB1 H 1 1.5270 0.0500 . 1 . . . . A 6 ALA HB1 . 30179 1 48 . 1 1 6 6 ALA HB2 H 1 1.5270 0.0500 . 1 . . . . A 6 ALA HB2 . 30179 1 49 . 1 1 6 6 ALA HB3 H 1 1.5270 0.0500 . 1 . . . . A 6 ALA HB3 . 30179 1 50 . 1 1 6 6 ALA C C 13 181.46 0.200 . 1 . . . . A 6 ALA C . 30179 1 51 . 1 1 6 6 ALA CA C 13 55.416 0.200 . 1 . . . . A 6 ALA CA . 30179 1 52 . 1 1 6 6 ALA CB C 13 17.895 0.200 . 1 . . . . A 6 ALA CB . 30179 1 53 . 1 1 6 6 ALA N N 15 124.83 0.300 . 1 . . . . A 6 ALA N . 30179 1 54 . 1 1 7 7 CGU H H 1 8.5410 0.0500 . 1 . . . . A 7 CGU H . 30179 1 55 . 1 1 7 7 CGU N N 15 120.22 0.300 . 1 . . . . A 7 CGU N . 30179 1 56 . 1 1 7 7 CGU CA C 13 58.090 0.200 . 1 . . . . A 7 CGU CA . 30179 1 57 . 1 1 7 7 CGU CB C 13 31.934 0.200 . 1 . . . . A 7 CGU CB . 30179 1 58 . 1 1 7 7 CGU CG C 13 53.572 0.200 . 1 . . . . A 7 CGU CG . 30179 1 59 . 1 1 7 7 CGU HA H 1 4.2150 0.0500 . 1 . . . . A 7 CGU HA . 30179 1 60 . 1 1 7 7 CGU HB2 H 1 2.4330 0.0500 . 2 . . . . A 7 CGU HB2 . 30179 1 61 . 1 1 7 7 CGU HB3 H 1 2.2870 0.0500 . 2 . . . . A 7 CGU HB3 . 30179 1 62 . 1 1 7 7 CGU HG H 1 3.8100 0.0500 . 2 . . . . A 7 CGU HG . 30179 1 63 . 1 1 8 8 LYS H H 1 7.9620 0.0500 . 1 . . . . A 8 LYS H . 30179 1 64 . 1 1 8 8 LYS HA H 1 4.2360 0.0500 . 1 . . . . A 8 LYS HA . 30179 1 65 . 1 1 8 8 LYS HB2 H 1 1.9670 0.0500 . 2 . . . . A 8 LYS HB2 . 30179 1 66 . 1 1 8 8 LYS HB3 H 1 1.8910 0.0500 . 2 . . . . A 8 LYS HB3 . 30179 1 67 . 1 1 8 8 LYS HG2 H 1 1.5700 0.0500 . 2 . . . . A 8 LYS HG2 . 30179 1 68 . 1 1 8 8 LYS HD2 H 1 1.6700 0.0500 . 2 . . . . A 8 LYS HD2 . 30179 1 69 . 1 1 8 8 LYS HE2 H 1 2.9450 0.0500 . 2 . . . . A 8 LYS HE2 . 30179 1 70 . 1 1 8 8 LYS CA C 13 58.716 0.200 . 1 . . . . A 8 LYS CA . 30179 1 71 . 1 1 8 8 LYS CB C 13 31.679 0.200 . 1 . . . . A 8 LYS CB . 30179 1 72 . 1 1 8 8 LYS CG C 13 24.780 0.200 . 1 . . . . A 8 LYS CG . 30179 1 73 . 1 1 8 8 LYS CD C 13 28.571 0.200 . 1 . . . . A 8 LYS CD . 30179 1 74 . 1 1 8 8 LYS CE C 13 42.095 0.200 . 1 . . . . A 8 LYS CE . 30179 1 75 . 1 1 8 8 LYS N N 15 120.17 0.300 . 1 . . . . A 8 LYS N . 30179 1 76 . 1 1 9 9 ALA H H 1 8.1750 0.0500 . 1 . . . . A 9 ALA H . 30179 1 77 . 1 1 9 9 ALA HA H 1 4.2860 0.0500 . 1 . . . . A 9 ALA HA . 30179 1 78 . 1 1 9 9 ALA HB1 H 1 1.5600 0.0500 . 1 . . . . A 9 ALA HB1 . 30179 1 79 . 1 1 9 9 ALA HB2 H 1 1.5600 0.0500 . 1 . . . . A 9 ALA HB2 . 30179 1 80 . 1 1 9 9 ALA HB3 H 1 1.5600 0.0500 . 1 . . . . A 9 ALA HB3 . 30179 1 81 . 1 1 9 9 ALA C C 13 180.74 0.200 . 1 . . . . A 9 ALA C . 30179 1 82 . 1 1 9 9 ALA CA C 13 55.289 0.200 . 1 . . . . A 9 ALA CA . 30179 1 83 . 1 1 9 9 ALA CB C 13 17.960 0.200 . 1 . . . . A 9 ALA CB . 30179 1 84 . 1 1 9 9 ALA N N 15 122.05 0.300 . 1 . . . . A 9 ALA N . 30179 1 85 . 1 1 10 10 ALA H H 1 8.1750 0.0500 . 1 . . . . A 10 ALA H . 30179 1 86 . 1 1 10 10 ALA HA H 1 4.2550 0.0500 . 1 . . . . A 10 ALA HA . 30179 1 87 . 1 1 10 10 ALA HB1 H 1 1.5790 0.0500 . 1 . . . . A 10 ALA HB1 . 30179 1 88 . 1 1 10 10 ALA HB2 H 1 1.5790 0.0500 . 1 . . . . A 10 ALA HB2 . 30179 1 89 . 1 1 10 10 ALA HB3 H 1 1.5790 0.0500 . 1 . . . . A 10 ALA HB3 . 30179 1 90 . 1 1 10 10 ALA C C 13 180.74 0.200 . 1 . . . . A 10 ALA C . 30179 1 91 . 1 1 10 10 ALA CA C 13 54.891 0.200 . 1 . . . . A 10 ALA CA . 30179 1 92 . 1 1 10 10 ALA CB C 13 17.960 0.200 . 1 . . . . A 10 ALA CB . 30179 1 93 . 1 1 10 10 ALA N N 15 122.74 0.300 . 1 . . . . A 10 ALA N . 30179 1 94 . 1 1 11 11 CGU H H 1 8.1470 0.0500 . 1 . . . . A 11 CGU H . 30179 1 95 . 1 1 11 11 CGU N N 15 120.74 0.300 . 1 . . . . A 11 CGU N . 30179 1 96 . 1 1 11 11 CGU CA C 13 57.357 0.200 . 1 . . . . A 11 CGU CA . 30179 1 97 . 1 1 11 11 CGU CB C 13 30.092 0.200 . 1 . . . . A 11 CGU CB . 30179 1 98 . 1 1 11 11 CGU CG C 13 53.670 0.200 . 1 . . . . A 11 CGU CG . 30179 1 99 . 1 1 11 11 CGU HA H 1 4.5750 0.0500 . 1 . . . . A 11 CGU HA . 30179 1 100 . 1 1 11 11 CGU HB2 H 1 2.1950 0.0500 . 2 . . . . A 11 CGU HB2 . 30179 1 101 . 1 1 11 11 CGU HB3 H 1 2.1680 0.0500 . 2 . . . . A 11 CGU HB3 . 30179 1 102 . 1 1 11 11 CGU HG H 1 3.7020 0.0500 . 2 . . . . A 11 CGU HG . 30179 1 103 . 1 1 12 12 PHE H H 1 8.4580 0.0500 . 1 . . . . A 12 PHE H . 30179 1 104 . 1 1 12 12 PHE HA H 1 4.4270 0.0500 . 1 . . . . A 12 PHE HA . 30179 1 105 . 1 1 12 12 PHE HB2 H 1 3.2750 0.0500 . 2 . . . . A 12 PHE HB2 . 30179 1 106 . 1 1 12 12 PHE HB3 H 1 3.1990 0.0500 . 2 . . . . A 12 PHE HB3 . 30179 1 107 . 1 1 12 12 PHE HD1 H 1 7.3470 0.0500 . 3 . . . . A 12 PHE HD1 . 30179 1 108 . 1 1 12 12 PHE CA C 13 60.070 0.200 . 1 . . . . A 12 PHE CA . 30179 1 109 . 1 1 12 12 PHE CB C 13 38.490 0.200 . 1 . . . . A 12 PHE CB . 30179 1 110 . 1 1 12 12 PHE N N 15 122.37 0.300 . 1 . . . . A 12 PHE N . 30179 1 111 . 1 1 13 13 ALA H H 1 7.7300 0.0500 . 1 . . . . A 13 ALA H . 30179 1 112 . 1 1 13 13 ALA HA H 1 4.0160 0.0500 . 1 . . . . A 13 ALA HA . 30179 1 113 . 1 1 13 13 ALA HB1 H 1 1.5220 0.0500 . 1 . . . . A 13 ALA HB1 . 30179 1 114 . 1 1 13 13 ALA HB2 H 1 1.5220 0.0500 . 1 . . . . A 13 ALA HB2 . 30179 1 115 . 1 1 13 13 ALA HB3 H 1 1.5220 0.0500 . 1 . . . . A 13 ALA HB3 . 30179 1 116 . 1 1 13 13 ALA C C 13 181.79 0.200 . 1 . . . . A 13 ALA C . 30179 1 117 . 1 1 13 13 ALA CA C 13 55.073 0.200 . 1 . . . . A 13 ALA CA . 30179 1 118 . 1 1 13 13 ALA CB C 13 17.942 0.200 . 1 . . . . A 13 ALA CB . 30179 1 119 . 1 1 13 13 ALA N N 15 119.04 0.300 . 1 . . . . A 13 ALA N . 30179 1 120 . 1 1 14 14 ARG H H 1 7.9280 0.0500 . 1 . . . . A 14 ARG H . 30179 1 121 . 1 1 14 14 ARG HA H 1 3.9370 0.0500 . 1 . . . . A 14 ARG HA . 30179 1 122 . 1 1 14 14 ARG HB2 H 1 1.9540 0.0500 . 2 . . . . A 14 ARG HB2 . 30179 1 123 . 1 1 14 14 ARG HG2 H 1 1.7370 0.0500 . 2 . . . . A 14 ARG HG2 . 30179 1 124 . 1 1 14 14 ARG HG3 H 1 1.4740 0.0500 . 2 . . . . A 14 ARG HG3 . 30179 1 125 . 1 1 14 14 ARG HD2 H 1 2.9430 0.0500 . 2 . . . . A 14 ARG HD2 . 30179 1 126 . 1 1 14 14 ARG CA C 13 59.787 0.200 . 1 . . . . A 14 ARG CA . 30179 1 127 . 1 1 14 14 ARG CB C 13 30.605 0.200 . 1 . . . . A 14 ARG CB . 30179 1 128 . 1 1 14 14 ARG CG C 13 27.685 0.200 . 1 . . . . A 14 ARG CG . 30179 1 129 . 1 1 14 14 ARG CD C 13 42.095 0.200 . 1 . . . . A 14 ARG CD . 30179 1 130 . 1 1 14 14 ARG N N 15 121.43 0.300 . 1 . . . . A 14 ARG N . 30179 1 131 . 1 1 15 15 CGU H H 1 8.4120 0.0500 . 1 . . . . A 15 CGU H . 30179 1 132 . 1 1 15 15 CGU N N 15 119.35 0.300 . 1 . . . . A 15 CGU N . 30179 1 133 . 1 1 15 15 CGU CA C 13 58.280 0.200 . 1 . . . . A 15 CGU CA . 30179 1 134 . 1 1 15 15 CGU CB C 13 31.945 0.200 . 1 . . . . A 15 CGU CB . 30179 1 135 . 1 1 15 15 CGU CG C 13 53.622 0.200 . 1 . . . . A 15 CGU CG . 30179 1 136 . 1 1 15 15 CGU HA H 1 4.0390 0.0500 . 1 . . . . A 15 CGU HA . 30179 1 137 . 1 1 15 15 CGU HB2 H 1 2.5260 0.0500 . 2 . . . . A 15 CGU HB2 . 30179 1 138 . 1 1 15 15 CGU HB3 H 1 2.2000 0.0500 . 2 . . . . A 15 CGU HB3 . 30179 1 139 . 1 1 15 15 CGU HG H 1 3.7120 0.0500 . 2 . . . . A 15 CGU HG . 30179 1 140 . 1 1 16 16 LEU H H 1 7.9450 0.0500 . 1 . . . . A 16 LEU H . 30179 1 141 . 1 1 16 16 LEU HA H 1 4.0110 0.0500 . 1 . . . . A 16 LEU HA . 30179 1 142 . 1 1 16 16 LEU HB2 H 1 1.5990 0.0500 . 2 . . . . A 16 LEU HB2 . 30179 1 143 . 1 1 16 16 LEU HB3 H 1 1.4900 0.0500 . 2 . . . . A 16 LEU HB3 . 30179 1 144 . 1 1 16 16 LEU HG H 1 1.5020 0.0500 . 1 . . . . A 16 LEU HG . 30179 1 145 . 1 1 16 16 LEU HD11 H 1 0.77600 0.0500 . 2 . . . . A 16 LEU HD11 . 30179 1 146 . 1 1 16 16 LEU HD12 H 1 0.77600 0.0500 . 2 . . . . A 16 LEU HD12 . 30179 1 147 . 1 1 16 16 LEU HD13 H 1 0.77600 0.0500 . 2 . . . . A 16 LEU HD13 . 30179 1 148 . 1 1 16 16 LEU HD21 H 1 0.70200 0.0500 . 2 . . . . A 16 LEU HD21 . 30179 1 149 . 1 1 16 16 LEU HD22 H 1 0.70200 0.0500 . 2 . . . . A 16 LEU HD22 . 30179 1 150 . 1 1 16 16 LEU HD23 H 1 0.70200 0.0500 . 2 . . . . A 16 LEU HD23 . 30179 1 151 . 1 1 16 16 LEU CA C 13 57.239 0.200 . 1 . . . . A 16 LEU CA . 30179 1 152 . 1 1 16 16 LEU CB C 13 42.099 0.200 . 1 . . . . A 16 LEU CB . 30179 1 153 . 1 1 16 16 LEU CG C 13 26.691 0.200 . 1 . . . . A 16 LEU CG . 30179 1 154 . 1 1 16 16 LEU CD1 C 13 23.551 0.200 . 2 . . . . A 16 LEU CD1 . 30179 1 155 . 1 1 16 16 LEU CD2 C 13 24.791 0.200 . 2 . . . . A 16 LEU CD2 . 30179 1 156 . 1 1 16 16 LEU N N 15 120.20 0.300 . 1 . . . . A 16 LEU N . 30179 1 157 . 1 1 17 17 ALA H H 1 7.6810 0.0500 . 1 . . . . A 17 ALA H . 30179 1 158 . 1 1 17 17 ALA HA H 1 4.1690 0.0500 . 1 . . . . A 17 ALA HA . 30179 1 159 . 1 1 17 17 ALA HB1 H 1 1.4410 0.0500 . 1 . . . . A 17 ALA HB1 . 30179 1 160 . 1 1 17 17 ALA HB2 H 1 1.4410 0.0500 . 1 . . . . A 17 ALA HB2 . 30179 1 161 . 1 1 17 17 ALA HB3 H 1 1.4410 0.0500 . 1 . . . . A 17 ALA HB3 . 30179 1 162 . 1 1 17 17 ALA C C 13 178.50 0.200 . 1 . . . . A 17 ALA C . 30179 1 163 . 1 1 17 17 ALA CA C 13 53.462 0.200 . 1 . . . . A 17 ALA CA . 30179 1 164 . 1 1 17 17 ALA CB C 13 18.320 0.200 . 1 . . . . A 17 ALA CB . 30179 1 165 . 1 1 17 17 ALA N N 15 120.81 0.300 . 1 . . . . A 17 ALA N . 30179 1 166 . 1 1 18 18 ASN H H 1 7.7320 0.0500 . 1 . . . . A 18 ASN H . 30179 1 167 . 1 1 18 18 ASN HA H 1 4.6210 0.0500 . 1 . . . . A 18 ASN HA . 30179 1 168 . 1 1 18 18 ASN HB2 H 1 2.7580 0.0500 . 2 . . . . A 18 ASN HB2 . 30179 1 169 . 1 1 18 18 ASN HB3 H 1 2.6830 0.0500 . 2 . . . . A 18 ASN HB3 . 30179 1 170 . 1 1 18 18 ASN HD21 H 1 7.6030 0.0500 . 2 . . . . A 18 ASN HD21 . 30179 1 171 . 1 1 18 18 ASN HD22 H 1 6.8380 0.0500 . 2 . . . . A 18 ASN HD22 . 30179 1 172 . 1 1 18 18 ASN CA C 13 53.890 0.200 . 1 . . . . A 18 ASN CA . 30179 1 173 . 1 1 18 18 ASN CB C 13 39.083 0.200 . 1 . . . . A 18 ASN CB . 30179 1 174 . 1 1 18 18 ASN N N 15 115.94 0.300 . 1 . . . . A 18 ASN N . 30179 1 175 . 1 1 18 18 ASN ND2 N 15 113.28 0.300 . 1 . . . . A 18 ASN ND2 . 30179 1 176 . 1 1 19 19 TYR H H 1 7.7690 0.0500 . 1 . . . . A 19 TYR H . 30179 1 177 . 1 1 19 19 TYR HA H 1 4.4510 0.0500 . 1 . . . . A 19 TYR HA . 30179 1 178 . 1 1 19 19 TYR HB2 H 1 3.1240 0.0500 . 2 . . . . A 19 TYR HB2 . 30179 1 179 . 1 1 19 19 TYR HB3 H 1 3.0640 0.0500 . 2 . . . . A 19 TYR HB3 . 30179 1 180 . 1 1 19 19 TYR HD1 H 1 7.1970 0.0500 . 3 . . . . A 19 TYR HD1 . 30179 1 181 . 1 1 19 19 TYR HE1 H 1 6.8480 0.0500 . 3 . . . . A 19 TYR HE1 . 30179 1 182 . 1 1 19 19 TYR CA C 13 58.590 0.200 . 1 . . . . A 19 TYR CA . 30179 1 183 . 1 1 19 19 TYR CB C 13 38.693 0.200 . 1 . . . . A 19 TYR CB . 30179 1 184 . 1 1 19 19 TYR CD1 C 13 133.06 0.200 . 3 . . . . A 19 TYR CD1 . 30179 1 185 . 1 1 19 19 TYR CE1 C 13 118.04 0.200 . 3 . . . . A 19 TYR CE1 . 30179 1 186 . 1 1 19 19 TYR N N 15 120.69 0.300 . 1 . . . . A 19 TYR N . 30179 1 187 . 1 1 20 20 NH2 N N 15 107.89 0.300 . 1 . . . . A 20 NH2 N . 30179 1 188 . 1 1 20 20 NH2 HN1 H 1 7.3860 0.0500 . 2 . . . . A 20 NH2 HN1 . 30179 1 189 . 1 1 20 20 NH2 HN2 H 1 7.0720 0.0500 . 2 . . . . A 20 NH2 HN2 . 30179 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 30179 _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 . 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 . . proton 1 H . . 11 ppm . . . 4.76 . . 30179 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 . . . 30179 1 2 . . . 30179 1 3 . . . 30179 1 4 . . . 30179 1 5 . . . 30179 1 6 . . . 30179 1 7 . . . 30179 1 8 . . . 30179 1 9 . . . 30179 1 10 . . . 30179 1 11 . . . 30179 1 12 . . . 30179 1 13 . . . 30179 1 14 . . . 30179 1 15 . . . 30179 1 16 . . . 30179 1 17 . . . 30179 1 18 . . . 30179 1 19 . . . 30179 1 20 . . . 30179 1 21 . . . 30179 1 22 . . . 30179 1 23 . . . 30179 1 24 . . . 30179 1 25 . . . 30179 1 26 . . . 30179 1 27 . . . 30179 1 28 . . . 30179 1 29 . . . 30179 1 30 . . . 30179 1 31 . . . 30179 1 32 . . . 30179 1 33 . . . 30179 1 34 . . . 30179 1 35 . . . 30179 1 36 . . . 30179 1 37 . . . 30179 1 38 . . . 30179 1 39 . . . 30179 1 40 . . . 30179 1 41 . . . 30179 1 42 . . . 30179 1 43 . . . 30179 1 44 . . . 30179 1 45 . . . 30179 1 46 . . . 30179 1 47 . . . 30179 1 48 . . . 30179 1 49 . . . 30179 1 50 . . . 30179 1 51 . . . 30179 1 52 . . . 30179 1 53 . . . 30179 1 54 . . . 30179 1 55 . . . 30179 1 56 . . . 30179 1 57 . . . 30179 1 58 . . . 30179 1 59 . . . 30179 1 60 . . . 30179 1 61 . . . 30179 1 62 . . . 30179 1 63 . . . 30179 1 64 . . . 30179 1 65 . . . 30179 1 66 . . . 30179 1 67 . . . 30179 1 68 . . . 30179 1 69 . . . 30179 1 70 . . . 30179 1 71 . . . 30179 1 72 . . . 30179 1 73 . . . 30179 1 74 . . . 30179 1 75 . . . 30179 1 76 . . . 30179 1 77 . . . 30179 1 78 . . . 30179 1 79 . . . 30179 1 80 . . . 30179 1 81 . . . 30179 1 82 . . . 30179 1 83 . . . 30179 1 84 . . . 30179 1 85 . . . 30179 1 86 . . . 30179 1 87 . . . 30179 1 88 . . . 30179 1 89 . . . 30179 1 90 . . . 30179 1 91 . . . 30179 1 92 . . . 30179 1 93 . . . 30179 1 94 . . . 30179 1 95 . . . 30179 1 96 . . . 30179 1 97 . . . 30179 1 98 . . . 30179 1 99 . . . 30179 1 100 . . . 30179 1 101 . . . 30179 1 102 . . . 30179 1 103 . . . 30179 1 104 . . . 30179 1 105 . . . 30179 1 106 . . . 30179 1 107 . . . 30179 1 108 . . . 30179 1 109 . . . 30179 1 110 . . . 30179 1 111 . . . 30179 1 112 . . . 30179 1 113 . . . 30179 1 114 . . . 30179 1 115 . . . 30179 1 116 . . . 30179 1 117 . . . 30179 1 118 . . . 30179 1 119 . . . 30179 1 120 . . . 30179 1 121 . . . 30179 1 122 . . . 30179 1 123 . . . 30179 1 124 . . . 30179 1 125 . . . 30179 1 126 . . . 30179 1 127 . . . 30179 1 128 . . . 30179 1 129 . . . 30179 1 130 . . . 30179 1 131 . . . 30179 1 132 . . . 30179 1 133 . . . 30179 1 134 . . . 30179 1 135 . . . 30179 1 136 . . . 30179 1 137 . . . 30179 1 138 . . . 30179 1 139 . . . 30179 1 140 . . . 30179 1 141 . . . 30179 1 142 . . . 30179 1 143 . . . 30179 1 144 . . . 30179 1 145 . . . 30179 1 146 . . . 30179 1 147 . . . 30179 1 148 . . . 30179 1 149 . . . 30179 1 150 . . . 30179 1 151 . . . 30179 1 152 . . . 30179 1 153 . . . 30179 1 154 . . . 30179 1 155 . . . 30179 1 156 . . . 30179 1 157 . . . 30179 1 158 . . . 30179 1 159 . . . 30179 1 160 . . . 30179 1 161 . . . 30179 1 162 . . . 30179 1 163 . . . 30179 1 164 . . . 30179 1 165 . . . 30179 1 166 . . . 30179 1 167 . . . 30179 1 168 . . . 30179 1 169 . . . 30179 1 170 . . . 30179 1 171 . . . 30179 1 172 . . . 30179 1 173 . . . 30179 1 174 . . . 30179 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 4059005.0 . height 30179 1 2 836569.0 . height 30179 1 3 743503.0 . height 30179 1 4 521648.0 . height 30179 1 5 453179.0 . height 30179 1 6 793637.0 . height 30179 1 7 1469822.0 . height 30179 1 8 6054327.0 . height 30179 1 9 6581713.0 . height 30179 1 10 1297599.0 . height 30179 1 11 218114.0 . height 30179 1 12 644052.0 . height 30179 1 13 683658.0 . height 30179 1 14 183660.0 . height 30179 1 15 251330.0 . height 30179 1 16 697849.0 . height 30179 1 17 1067146.0 . height 30179 1 18 2132887.0 . height 30179 1 19 446875.0 . height 30179 1 20 2258822.0 . height 30179 1 21 429564.0 . height 30179 1 22 465175.0 . height 30179 1 23 1425183.0 . height 30179 1 24 587463.0 . height 30179 1 25 1319456.0 . height 30179 1 26 437510.0 . height 30179 1 27 2302106.0 . height 30179 1 28 124184.0 . height 30179 1 29 234847.0 . height 30179 1 30 454976.0 . height 30179 1 31 2382233.0 . height 30179 1 32 1498847.0 . height 30179 1 33 3347378.0 . height 30179 1 34 499557.0 . height 30179 1 35 734312.0 . height 30179 1 36 1418756.0 . height 30179 1 37 719445.0 . height 30179 1 38 2681159.0 . height 30179 1 39 1470244.0 . height 30179 1 40 474096.0 . height 30179 1 41 1510884.0 . height 30179 1 42 781815.0 . height 30179 1 43 539240.0 . height 30179 1 44 2746081.0 . height 30179 1 45 1706855.0 . height 30179 1 46 2805489.0 . height 30179 1 47 999745.0 . height 30179 1 48 3252473.0 . height 30179 1 49 2185582.0 . height 30179 1 50 1488656.0 . height 30179 1 51 1170212.0 . height 30179 1 52 217404.0 . height 30179 1 53 1352159.0 . height 30179 1 54 1223421.0 . height 30179 1 55 1878308.0 . height 30179 1 56 295324.0 . height 30179 1 57 3537880.0 . height 30179 1 58 2756301.0 . height 30179 1 59 2059244.0 . height 30179 1 60 1895203.0 . height 30179 1 61 1485260.0 . height 30179 1 62 1785371.0 . height 30179 1 63 630796.0 . height 30179 1 64 361725.0 . height 30179 1 65 243331.0 . height 30179 1 66 314414.0 . height 30179 1 67 434879.0 . height 30179 1 68 1036812.0 . height 30179 1 69 610305.0 . height 30179 1 70 776254.0 . height 30179 1 71 2999841.0 . height 30179 1 72 1853555.0 . height 30179 1 73 2614299.0 . height 30179 1 74 2254971.0 . height 30179 1 75 2488290.0 . height 30179 1 76 177161.0 . height 30179 1 77 220405.0 . height 30179 1 78 522441.0 . height 30179 1 79 150277.0 . height 30179 1 80 840739.0 . height 30179 1 81 1351546.0 . height 30179 1 82 979263.0 . height 30179 1 83 1759671.0 . height 30179 1 84 3193790.0 . height 30179 1 85 1369802.0 . height 30179 1 86 1580360.0 . height 30179 1 87 2086258.0 . height 30179 1 88 1398421.0 . height 30179 1 89 851621.0 . height 30179 1 90 1027445.0 . height 30179 1 91 1696224.0 . height 30179 1 92 380624.0 . height 30179 1 93 1569939.0 . height 30179 1 94 1992700.0 . height 30179 1 95 1619503.0 . height 30179 1 96 2581851.0 . height 30179 1 97 1396469.0 . height 30179 1 98 442140.0 . height 30179 1 99 293986.0 . height 30179 1 100 261749.0 . height 30179 1 101 299452.0 . height 30179 1 102 753829.0 . height 30179 1 103 1135402.0 . height 30179 1 104 688513.0 . height 30179 1 105 677194.0 . height 30179 1 106 679542.0 . height 30179 1 107 1320531.0 . height 30179 1 108 221602.0 . height 30179 1 109 779885.0 . height 30179 1 110 654778.0 . height 30179 1 111 836687.0 . height 30179 1 112 853233.0 . height 30179 1 113 816950.0 . height 30179 1 114 4589413.0 . height 30179 1 115 235623.0 . height 30179 1 116 253361.0 . height 30179 1 117 239990.0 . height 30179 1 118 523587.0 . height 30179 1 119 743732.0 . height 30179 1 120 854765.0 . height 30179 1 121 704695.0 . height 30179 1 122 766436.0 . height 30179 1 123 547878.0 . height 30179 1 124 205615.0 . height 30179 1 125 228750.0 . height 30179 1 126 321101.0 . height 30179 1 127 179626.0 . height 30179 1 128 523230.0 . height 30179 1 129 830394.0 . height 30179 1 130 1053867.0 . height 30179 1 131 917608.0 . height 30179 1 132 358967.0 . height 30179 1 133 911654.0 . height 30179 1 134 612594.0 . height 30179 1 135 836695.0 . height 30179 1 136 2512308.0 . height 30179 1 137 1193237.0 . height 30179 1 138 1972943.0 . height 30179 1 139 586001.0 . height 30179 1 140 331342.0 . height 30179 1 141 5167714.0 . height 30179 1 142 2113908.0 . height 30179 1 143 337707.0 . height 30179 1 144 734508.0 . height 30179 1 145 294103.0 . height 30179 1 146 290385.0 . height 30179 1 147 1140553.0 . height 30179 1 148 1473073.0 . height 30179 1 149 1024047.0 . height 30179 1 150 1334393.0 . height 30179 1 151 3924551.0 . height 30179 1 152 337313.0 . height 30179 1 153 316630.0 . height 30179 1 154 261634.0 . height 30179 1 155 380344.0 . height 30179 1 156 418710.0 . height 30179 1 157 679908.0 . height 30179 1 158 337188.0 . height 30179 1 159 960451.0 . height 30179 1 160 547839.0 . height 30179 1 161 2.6960406E7 . height 30179 1 162 633128.0 . height 30179 1 163 1875833.0 . height 30179 1 164 2180983.0 . height 30179 1 165 1129096.0 . height 30179 1 166 5995204.0 . height 30179 1 167 624593.0 . height 30179 1 168 469859.0 . height 30179 1 169 442178.0 . height 30179 1 170 832702.0 . height 30179 1 171 444875.0 . height 30179 1 172 750263.0 . height 30179 1 173 2009121.0 . height 30179 1 174 1361667.0 . height 30179 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.574 . . . . . . . . . . . . . 30179 1 1 2 4.218 . . . . . . . . . . . . . 30179 1 2 1 1.526 . . . . . . . . . . . . . 30179 1 2 2 7.964 . . . . . . . . . . . . . 30179 1 3 1 1.595 . . . . . . . . . . . . . 30179 1 3 2 7.896 . . . . . . . . . . . . . 30179 1 4 1 3.759 . . . . . . . . . . . . . 30179 1 4 2 4.684 . . . . . . . . . . . . . 30179 1 5 1 0.896 . . . . . . . . . . . . . 30179 1 5 2 3.996 . . . . . . . . . . . . . 30179 1 6 1 4.012 . . . . . . . . . . . . . 30179 1 6 2 7.894 . . . . . . . . . . . . . 30179 1 7 1 1.585 . . . . . . . . . . . . . 30179 1 7 2 4.0 . . . . . . . . . . . . . 30179 1 8 1 3.076 . . . . . . . . . . . . . 30179 1 8 2 3.359 . . . . . . . . . . . . . 30179 1 9 1 6.855 . . . . . . . . . . . . . 30179 1 9 2 7.208 . . . . . . . . . . . . . 30179 1 10 1 1.737 . . . . . . . . . . . . . 30179 1 10 2 3.358 . . . . . . . . . . . . . 30179 1 11 1 3.068 . . . . . . . . . . . . . 30179 1 11 2 8.28 . . . . . . . . . . . . . 30179 1 12 1 2.376 . . . . . . . . . . . . . 30179 1 12 2 3.989 . . . . . . . . . . . . . 30179 1 13 1 8.415 . . . . . . . . . . . . . 30179 1 13 2 7.897 . . . . . . . . . . . . . 30179 1 14 1 3.369 . . . . . . . . . . . . . 30179 1 14 2 8.279 . . . . . . . . . . . . . 30179 1 15 1 3.929 . . . . . . . . . . . . . 30179 1 15 2 7.731 . . . . . . . . . . . . . 30179 1 16 1 7.685 . . . . . . . . . . . . . 30179 1 16 2 7.895 . . . . . . . . . . . . . 30179 1 17 1 1.955 . . . . . . . . . . . . . 30179 1 17 2 3.071 . . . . . . . . . . . . . 30179 1 18 1 1.517 . . . . . . . . . . . . . 30179 1 18 2 4.004 . . . . . . . . . . . . . 30179 1 19 1 1.511 . . . . . . . . . . . . . 30179 1 19 2 7.684 . . . . . . . . . . . . . 30179 1 20 1 3.547 . . . . . . . . . . . . . 30179 1 20 2 3.804 . . . . . . . . . . . . . 30179 1 21 1 1.562 . . . . . . . . . . . . . 30179 1 21 2 7.366 . . . . . . . . . . . . . 30179 1 22 1 2.525 . . . . . . . . . . . . . 30179 1 22 2 7.895 . . . . . . . . . . . . . 30179 1 23 1 1.521 . . . . . . . . . . . . . 30179 1 23 2 4.465 . . . . . . . . . . . . . 30179 1 24 1 1.885 . . . . . . . . . . . . . 30179 1 24 2 4.468 . . . . . . . . . . . . . 30179 1 25 1 2.203 . . . . . . . . . . . . . 30179 1 25 2 4.466 . . . . . . . . . . . . . 30179 1 26 1 3.549 . . . . . . . . . . . . . 30179 1 26 2 4.464 . . . . . . . . . . . . . 30179 1 27 1 2.206 . . . . . . . . . . . . . 30179 1 27 2 3.554 . . . . . . . . . . . . . 30179 1 28 1 4.478 . . . . . . . . . . . . . 30179 1 28 2 9.191 . . . . . . . . . . . . . 30179 1 29 1 7.943 . . . . . . . . . . . . . 30179 1 29 2 9.191 . . . . . . . . . . . . . 30179 1 30 1 3.548 . . . . . . . . . . . . . 30179 1 30 2 3.995 . . . . . . . . . . . . . 30179 1 31 1 2.071 . . . . . . . . . . . . . 30179 1 31 2 4.008 . . . . . . . . . . . . . 30179 1 32 1 2.504 . . . . . . . . . . . . . 30179 1 32 2 4.01 . . . . . . . . . . . . . 30179 1 33 1 3.266 . . . . . . . . . . . . . 30179 1 33 2 4.001 . . . . . . . . . . . . . 30179 1 34 1 1.9 . . . . . . . . . . . . . 30179 1 34 2 4.001 . . . . . . . . . . . . . 30179 1 35 1 2.284 . . . . . . . . . . . . . 30179 1 35 2 3.994 . . . . . . . . . . . . . 30179 1 36 1 2.432 . . . . . . . . . . . . . 30179 1 36 2 3.999 . . . . . . . . . . . . . 30179 1 37 1 3.817 . . . . . . . . . . . . . 30179 1 37 2 3.993 . . . . . . . . . . . . . 30179 1 38 1 2.069 . . . . . . . . . . . . . 30179 1 38 2 3.272 . . . . . . . . . . . . . 30179 1 39 1 2.505 . . . . . . . . . . . . . 30179 1 39 2 3.273 . . . . . . . . . . . . . 30179 1 40 1 4.466 . . . . . . . . . . . . . 30179 1 40 2 7.936 . . . . . . . . . . . . . 30179 1 41 1 1.886 . . . . . . . . . . . . . 30179 1 41 2 7.938 . . . . . . . . . . . . . 30179 1 42 1 2.203 . . . . . . . . . . . . . 30179 1 42 2 7.935 . . . . . . . . . . . . . 30179 1 43 1 3.547 . . . . . . . . . . . . . 30179 1 43 2 7.937 . . . . . . . . . . . . . 30179 1 44 1 4.003 . . . . . . . . . . . . . 30179 1 44 2 7.937 . . . . . . . . . . . . . 30179 1 45 1 2.069 . . . . . . . . . . . . . 30179 1 45 2 7.936 . . . . . . . . . . . . . 30179 1 46 1 2.503 . . . . . . . . . . . . . 30179 1 46 2 7.937 . . . . . . . . . . . . . 30179 1 47 1 3.265 . . . . . . . . . . . . . 30179 1 47 2 7.936 . . . . . . . . . . . . . 30179 1 48 1 7.64 . . . . . . . . . . . . . 30179 1 48 2 7.937 . . . . . . . . . . . . . 30179 1 49 1 1.564 . . . . . . . . . . . . . 30179 1 49 2 4.085 . . . . . . . . . . . . . 30179 1 50 1 1.896 . . . . . . . . . . . . . 30179 1 50 2 4.085 . . . . . . . . . . . . . 30179 1 51 1 1.967 . . . . . . . . . . . . . 30179 1 51 2 4.089 . . . . . . . . . . . . . 30179 1 52 1 4.466 . . . . . . . . . . . . . 30179 1 52 2 7.637 . . . . . . . . . . . . . 30179 1 53 1 4.0 . . . . . . . . . . . . . 30179 1 53 2 7.639 . . . . . . . . . . . . . 30179 1 54 1 2.07 . . . . . . . . . . . . . 30179 1 54 2 7.639 . . . . . . . . . . . . . 30179 1 55 1 2.503 . . . . . . . . . . . . . 30179 1 55 2 7.639 . . . . . . . . . . . . . 30179 1 56 1 3.264 . . . . . . . . . . . . . 30179 1 56 2 7.639 . . . . . . . . . . . . . 30179 1 57 1 7.939 . . . . . . . . . . . . . 30179 1 57 2 7.639 . . . . . . . . . . . . . 30179 1 58 1 4.089 . . . . . . . . . . . . . 30179 1 58 2 7.639 . . . . . . . . . . . . . 30179 1 59 1 1.564 . . . . . . . . . . . . . 30179 1 59 2 7.639 . . . . . . . . . . . . . 30179 1 60 1 1.9 . . . . . . . . . . . . . 30179 1 60 2 7.64 . . . . . . . . . . . . . 30179 1 61 1 1.821 . . . . . . . . . . . . . 30179 1 61 2 7.64 . . . . . . . . . . . . . 30179 1 62 1 8.037 . . . . . . . . . . . . . 30179 1 62 2 7.641 . . . . . . . . . . . . . 30179 1 63 1 7.99 . . . . . . . . . . . . . 30179 1 63 2 7.639 . . . . . . . . . . . . . 30179 1 64 1 4.477 . . . . . . . . . . . . . 30179 1 64 2 8.034 . . . . . . . . . . . . . 30179 1 65 1 4.004 . . . . . . . . . . . . . 30179 1 65 2 8.034 . . . . . . . . . . . . . 30179 1 66 1 4.09 . . . . . . . . . . . . . 30179 1 66 2 8.035 . . . . . . . . . . . . . 30179 1 67 1 1.91 . . . . . . . . . . . . . 30179 1 67 2 8.035 . . . . . . . . . . . . . 30179 1 68 1 7.642 . . . . . . . . . . . . . 30179 1 68 2 8.035 . . . . . . . . . . . . . 30179 1 69 1 4.175 . . . . . . . . . . . . . 30179 1 69 2 8.033 . . . . . . . . . . . . . 30179 1 70 1 8.544 . . . . . . . . . . . . . 30179 1 70 2 8.035 . . . . . . . . . . . . . 30179 1 71 1 2.283 . . . . . . . . . . . . . 30179 1 71 2 4.201 . . . . . . . . . . . . . 30179 1 72 1 2.43 . . . . . . . . . . . . . 30179 1 72 2 4.2 . . . . . . . . . . . . . 30179 1 73 1 3.81 . . . . . . . . . . . . . 30179 1 73 2 4.21 . . . . . . . . . . . . . 30179 1 74 1 2.285 . . . . . . . . . . . . . 30179 1 74 2 3.82 . . . . . . . . . . . . . 30179 1 75 1 2.43 . . . . . . . . . . . . . 30179 1 75 2 3.82 . . . . . . . . . . . . . 30179 1 76 1 4.472 . . . . . . . . . . . . . 30179 1 76 2 8.54 . . . . . . . . . . . . . 30179 1 77 1 3.547 . . . . . . . . . . . . . 30179 1 77 2 8.539 . . . . . . . . . . . . . 30179 1 78 1 4.004 . . . . . . . . . . . . . 30179 1 78 2 8.539 . . . . . . . . . . . . . 30179 1 79 1 4.095 . . . . . . . . . . . . . 30179 1 79 2 8.537 . . . . . . . . . . . . . 30179 1 80 1 8.036 . . . . . . . . . . . . . 30179 1 80 2 8.545 . . . . . . . . . . . . . 30179 1 81 1 4.213 . . . . . . . . . . . . . 30179 1 81 2 8.541 . . . . . . . . . . . . . 30179 1 82 1 2.282 . . . . . . . . . . . . . 30179 1 82 2 8.539 . . . . . . . . . . . . . 30179 1 83 1 2.433 . . . . . . . . . . . . . 30179 1 83 2 8.542 . . . . . . . . . . . . . 30179 1 84 1 3.812 . . . . . . . . . . . . . 30179 1 84 2 8.541 . . . . . . . . . . . . . 30179 1 85 1 7.962 . . . . . . . . . . . . . 30179 1 85 2 8.544 . . . . . . . . . . . . . 30179 1 86 1 1.892 . . . . . . . . . . . . . 30179 1 86 2 4.236 . . . . . . . . . . . . . 30179 1 87 1 1.968 . . . . . . . . . . . . . 30179 1 87 2 4.233 . . . . . . . . . . . . . 30179 1 88 1 2.185 . . . . . . . . . . . . . 30179 1 88 2 4.233 . . . . . . . . . . . . . 30179 1 89 1 4.089 . . . . . . . . . . . . . 30179 1 89 2 7.963 . . . . . . . . . . . . . 30179 1 90 1 2.283 . . . . . . . . . . . . . 30179 1 90 2 7.964 . . . . . . . . . . . . . 30179 1 91 1 2.432 . . . . . . . . . . . . . 30179 1 91 2 7.964 . . . . . . . . . . . . . 30179 1 92 1 3.814 . . . . . . . . . . . . . 30179 1 92 2 7.964 . . . . . . . . . . . . . 30179 1 93 1 8.544 . . . . . . . . . . . . . 30179 1 93 2 7.965 . . . . . . . . . . . . . 30179 1 94 1 4.235 . . . . . . . . . . . . . 30179 1 94 2 7.964 . . . . . . . . . . . . . 30179 1 95 1 1.892 . . . . . . . . . . . . . 30179 1 95 2 7.963 . . . . . . . . . . . . . 30179 1 96 1 1.967 . . . . . . . . . . . . . 30179 1 96 2 7.964 . . . . . . . . . . . . . 30179 1 97 1 8.18 . . . . . . . . . . . . . 30179 1 97 2 7.962 . . . . . . . . . . . . . 30179 1 98 1 3.194 . . . . . . . . . . . . . 30179 1 98 2 4.281 . . . . . . . . . . . . . 30179 1 99 1 3.27 . . . . . . . . . . . . . 30179 1 99 2 4.282 . . . . . . . . . . . . . 30179 1 100 1 1.889 . . . . . . . . . . . . . 30179 1 100 2 8.18 . . . . . . . . . . . . . 30179 1 101 1 1.964 . . . . . . . . . . . . . 30179 1 101 2 8.178 . . . . . . . . . . . . . 30179 1 102 1 7.961 . . . . . . . . . . . . . 30179 1 102 2 8.177 . . . . . . . . . . . . . 30179 1 103 1 4.253 . . . . . . . . . . . . . 30179 1 103 2 8.176 . . . . . . . . . . . . . 30179 1 104 1 2.194 . . . . . . . . . . . . . 30179 1 104 2 4.568 . . . . . . . . . . . . . 30179 1 105 1 4.237 . . . . . . . . . . . . . 30179 1 105 2 8.15 . . . . . . . . . . . . . 30179 1 106 1 4.578 . . . . . . . . . . . . . 30179 1 106 2 8.148 . . . . . . . . . . . . . 30179 1 107 1 2.191 . . . . . . . . . . . . . 30179 1 107 2 8.149 . . . . . . . . . . . . . 30179 1 108 1 3.705 . . . . . . . . . . . . . 30179 1 108 2 8.148 . . . . . . . . . . . . . 30179 1 109 1 8.456 . . . . . . . . . . . . . 30179 1 109 2 8.15 . . . . . . . . . . . . . 30179 1 110 1 3.708 . . . . . . . . . . . . . 30179 1 110 2 4.429 . . . . . . . . . . . . . 30179 1 111 1 3.2 . . . . . . . . . . . . . 30179 1 111 2 4.43 . . . . . . . . . . . . . 30179 1 112 1 3.268 . . . . . . . . . . . . . 30179 1 112 2 4.43 . . . . . . . . . . . . . 30179 1 113 1 2.532 . . . . . . . . . . . . . 30179 1 113 2 4.427 . . . . . . . . . . . . . 30179 1 114 1 3.2 . . . . . . . . . . . . . 30179 1 114 2 3.265 . . . . . . . . . . . . . 30179 1 115 1 4.238 . . . . . . . . . . . . . 30179 1 115 2 8.457 . . . . . . . . . . . . . 30179 1 116 1 4.285 . . . . . . . . . . . . . 30179 1 116 2 8.459 . . . . . . . . . . . . . 30179 1 117 1 4.579 . . . . . . . . . . . . . 30179 1 117 2 8.455 . . . . . . . . . . . . . 30179 1 118 1 2.185 . . . . . . . . . . . . . 30179 1 118 2 8.456 . . . . . . . . . . . . . 30179 1 119 1 8.152 . . . . . . . . . . . . . 30179 1 119 2 8.458 . . . . . . . . . . . . . 30179 1 120 1 4.43 . . . . . . . . . . . . . 30179 1 120 2 8.457 . . . . . . . . . . . . . 30179 1 121 1 3.197 . . . . . . . . . . . . . 30179 1 121 2 8.458 . . . . . . . . . . . . . 30179 1 122 1 3.271 . . . . . . . . . . . . . 30179 1 122 2 8.458 . . . . . . . . . . . . . 30179 1 123 1 7.734 . . . . . . . . . . . . . 30179 1 123 2 8.458 . . . . . . . . . . . . . 30179 1 124 1 4.26 . . . . . . . . . . . . . 30179 1 124 2 7.733 . . . . . . . . . . . . . 30179 1 125 1 4.43 . . . . . . . . . . . . . 30179 1 125 2 7.734 . . . . . . . . . . . . . 30179 1 126 1 3.197 . . . . . . . . . . . . . 30179 1 126 2 7.733 . . . . . . . . . . . . . 30179 1 127 1 3.265 . . . . . . . . . . . . . 30179 1 127 2 7.734 . . . . . . . . . . . . . 30179 1 128 1 8.459 . . . . . . . . . . . . . 30179 1 128 2 7.732 . . . . . . . . . . . . . 30179 1 129 1 4.026 . . . . . . . . . . . . . 30179 1 129 2 7.732 . . . . . . . . . . . . . 30179 1 130 1 7.921 . . . . . . . . . . . . . 30179 1 130 2 7.732 . . . . . . . . . . . . . 30179 1 131 1 1.736 . . . . . . . . . . . . . 30179 1 131 2 3.924 . . . . . . . . . . . . . 30179 1 132 1 4.579 . . . . . . . . . . . . . 30179 1 132 2 7.929 . . . . . . . . . . . . . 30179 1 133 1 7.729 . . . . . . . . . . . . . 30179 1 133 2 7.929 . . . . . . . . . . . . . 30179 1 134 1 3.94 . . . . . . . . . . . . . 30179 1 134 2 7.93 . . . . . . . . . . . . . 30179 1 135 1 8.415 . . . . . . . . . . . . . 30179 1 135 2 7.93 . . . . . . . . . . . . . 30179 1 136 1 2.195 . . . . . . . . . . . . . 30179 1 136 2 4.046 . . . . . . . . . . . . . 30179 1 137 1 2.534 . . . . . . . . . . . . . 30179 1 137 2 4.046 . . . . . . . . . . . . . 30179 1 138 1 3.711 . . . . . . . . . . . . . 30179 1 138 2 4.036 . . . . . . . . . . . . . 30179 1 139 1 2.677 . . . . . . . . . . . . . 30179 1 139 2 4.046 . . . . . . . . . . . . . 30179 1 140 1 2.762 . . . . . . . . . . . . . 30179 1 140 2 4.046 . . . . . . . . . . . . . 30179 1 141 1 2.199 . . . . . . . . . . . . . 30179 1 141 2 3.711 . . . . . . . . . . . . . 30179 1 142 1 2.532 . . . . . . . . . . . . . 30179 1 142 2 3.72 . . . . . . . . . . . . . 30179 1 143 1 4.578 . . . . . . . . . . . . . 30179 1 143 2 8.414 . . . . . . . . . . . . . 30179 1 144 1 4.431 . . . . . . . . . . . . . 30179 1 144 2 8.414 . . . . . . . . . . . . . 30179 1 145 1 7.736 . . . . . . . . . . . . . 30179 1 145 2 8.414 . . . . . . . . . . . . . 30179 1 146 1 3.93 . . . . . . . . . . . . . 30179 1 146 2 8.412 . . . . . . . . . . . . . 30179 1 147 1 7.92 . . . . . . . . . . . . . 30179 1 147 2 8.413 . . . . . . . . . . . . . 30179 1 148 1 4.037 . . . . . . . . . . . . . 30179 1 148 2 8.412 . . . . . . . . . . . . . 30179 1 149 1 2.199 . . . . . . . . . . . . . 30179 1 149 2 8.412 . . . . . . . . . . . . . 30179 1 150 1 2.53 . . . . . . . . . . . . . 30179 1 150 2 8.414 . . . . . . . . . . . . . 30179 1 151 1 3.711 . . . . . . . . . . . . . 30179 1 151 2 8.412 . . . . . . . . . . . . . 30179 1 152 1 3.063 . . . . . . . . . . . . . 30179 1 152 2 3.997 . . . . . . . . . . . . . 30179 1 153 1 3.125 . . . . . . . . . . . . . 30179 1 153 2 3.997 . . . . . . . . . . . . . 30179 1 154 1 3.935 . . . . . . . . . . . . . 30179 1 154 2 7.681 . . . . . . . . . . . . . 30179 1 155 1 4.011 . . . . . . . . . . . . . 30179 1 155 2 7.681 . . . . . . . . . . . . . 30179 1 156 1 1.593 . . . . . . . . . . . . . 30179 1 156 2 7.681 . . . . . . . . . . . . . 30179 1 157 1 4.167 . . . . . . . . . . . . . 30179 1 157 2 7.681 . . . . . . . . . . . . . 30179 1 158 1 4.037 . . . . . . . . . . . . . 30179 1 158 2 7.605 . . . . . . . . . . . . . 30179 1 159 1 2.68 . . . . . . . . . . . . . 30179 1 159 2 7.605 . . . . . . . . . . . . . 30179 1 160 1 2.76 . . . . . . . . . . . . . 30179 1 160 2 7.605 . . . . . . . . . . . . . 30179 1 161 1 6.838 . . . . . . . . . . . . . 30179 1 161 2 7.604 . . . . . . . . . . . . . 30179 1 162 1 4.158 . . . . . . . . . . . . . 30179 1 162 2 7.731 . . . . . . . . . . . . . 30179 1 163 1 4.624 . . . . . . . . . . . . . 30179 1 163 2 7.731 . . . . . . . . . . . . . 30179 1 164 1 2.678 . . . . . . . . . . . . . 30179 1 164 2 7.73 . . . . . . . . . . . . . 30179 1 165 1 2.76 . . . . . . . . . . . . . 30179 1 165 2 7.73 . . . . . . . . . . . . . 30179 1 166 1 7.076 . . . . . . . . . . . . . 30179 1 166 2 7.385 . . . . . . . . . . . . . 30179 1 167 1 3.064 . . . . . . . . . . . . . 30179 1 167 2 4.449 . . . . . . . . . . . . . 30179 1 168 1 3.119 . . . . . . . . . . . . . 30179 1 168 2 4.448 . . . . . . . . . . . . . 30179 1 169 1 4.001 . . . . . . . . . . . . . 30179 1 169 2 7.766 . . . . . . . . . . . . . 30179 1 170 1 4.625 . . . . . . . . . . . . . 30179 1 170 2 7.765 . . . . . . . . . . . . . 30179 1 171 1 7.378 . . . . . . . . . . . . . 30179 1 171 2 7.764 . . . . . . . . . . . . . 30179 1 172 1 4.451 . . . . . . . . . . . . . 30179 1 172 2 7.775 . . . . . . . . . . . . . 30179 1 173 1 3.065 . . . . . . . . . . . . . 30179 1 173 2 7.766 . . . . . . . . . . . . . 30179 1 174 1 3.119 . . . . . . . . . . . . . 30179 1 174 2 7.765 . . . . . . . . . . . . . 30179 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 24 1 . . . 1.885 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 24 2 . . . 4.468 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 25 1 . . . 2.203 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 25 2 . . . 4.466 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 26 1 . . . 3.549 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 26 2 . . . 4.464 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 27 1 . . . 2.206 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 27 2 . . . 3.554 . . . . . . . . . . . . . . . HG . . 1 . . 30179 1 28 1 . . . 4.478 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 28 2 . . . 9.191 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 29 1 . . . 7.943 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 29 2 . . . 9.191 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 30 1 . . . 3.548 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 30 2 . . . 3.995 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 31 1 . . . 2.071 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 31 2 . . . 4.008 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 32 1 . . . 2.504 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 32 2 . . . 4.01 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 33 1 . . . 3.266 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 33 2 . . . 4.001 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 34 1 . . . 1.9 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 34 2 . . . 4.001 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 35 1 . . . 2.284 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 35 2 . . . 3.994 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 36 1 . . . 2.432 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 36 2 . . . 3.999 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 37 1 . . . 3.817 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 37 2 . . . 3.993 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 38 1 . . . 2.069 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 38 2 . . . 3.272 . . . . . . . . . . . . . . . HG . . 1 . . 30179 1 39 1 . . . 2.505 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 39 2 . . . 3.273 . . . . . . . . . . . . . . . HG . . 1 . . 30179 1 40 1 . . . 4.466 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 40 2 . . . 7.936 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 41 1 . . . 1.886 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 41 2 . . . 7.938 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 42 1 . . . 2.203 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 42 2 . . . 7.935 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 43 1 . . . 3.547 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 43 2 . . . 7.937 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 44 1 . . . 4.003 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 44 2 . . . 7.937 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 45 1 . . . 2.069 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 45 2 . . . 7.936 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 46 1 . . . 2.503 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 46 2 . . . 7.937 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 47 1 . . . 3.265 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 47 2 . . . 7.936 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 48 1 . . . 7.64 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 48 2 . . . 7.937 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 49 1 . . . 1.564 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 49 2 . . . 4.085 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 50 1 . . . 1.896 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 50 2 . . . 4.085 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 51 1 . . . 1.967 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 51 2 . . . 4.089 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 52 1 . . . 4.466 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 52 2 . . . 7.637 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 53 1 . . . 4.0 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 53 2 . . . 7.639 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 54 1 . . . 2.07 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 54 2 . . . 7.639 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 55 1 . . . 2.503 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 55 2 . . . 7.639 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 56 1 . . . 3.264 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 56 2 . . . 7.639 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 57 1 . . . 7.939 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 57 2 . . . 7.639 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 58 1 . . . 4.089 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 58 2 . . . 7.639 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 59 1 . . . 1.564 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 59 2 . . . 7.639 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 60 1 . . . 1.9 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 60 2 . . . 7.64 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 61 1 . . . 1.821 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 61 2 . . . 7.64 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 62 1 . . . 8.037 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 62 2 . . . 7.641 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 63 1 . . . 7.99 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 63 2 . . . 7.639 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 64 1 . . . 4.477 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 64 2 . . . 8.034 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 65 1 . . . 4.004 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 65 2 . . . 8.034 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 66 1 . . . 4.09 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 66 2 . . . 8.035 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 67 1 . . . 1.91 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 67 2 . . . 8.035 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 68 1 . . . 7.642 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 68 2 . . . 8.035 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 69 1 . . . 4.175 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 69 2 . . . 8.033 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 70 1 . . . 8.544 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 70 2 . . . 8.035 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 71 1 . . . 2.283 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 71 2 . . . 4.201 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 72 1 . . . 2.43 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 72 2 . . . 4.2 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 73 1 . . . 3.81 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 73 2 . . . 4.21 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 74 1 . . . 2.285 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 74 2 . . . 3.82 . . . . . . . . . . . . . . . HG . . 1 . . 30179 1 75 1 . . . 2.43 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 75 2 . . . 3.82 . . . . . . . . . . . . . . . HG . . 1 . . 30179 1 76 1 . . . 4.472 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 76 2 . . . 8.54 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 77 1 . . . 3.547 . . . . . . . . . . . . . . . Gla3 . . 1 . . 30179 1 77 2 . . . 8.539 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 78 1 . . . 4.004 . . . . . . . . . . . . . . . Gla4 . . 1 . . 30179 1 78 2 . . . 8.539 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 79 1 . . . 4.095 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 79 2 . . . 8.537 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 80 1 . . . 8.036 . . . . . . . . . . . . . . . Ala6 . . 1 . . 30179 1 80 2 . . . 8.545 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 81 1 . . . 4.213 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 81 2 . . . 8.541 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 82 1 . . . 2.282 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 82 2 . . . 8.539 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 83 1 . . . 2.433 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 83 2 . . . 8.542 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 84 1 . . . 3.812 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 84 2 . . . 8.541 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 85 1 . . . 7.962 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 85 2 . . . 8.544 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 86 1 . . . 1.892 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 86 2 . . . 4.236 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 87 1 . . . 1.968 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 87 2 . . . 4.233 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 88 1 . . . 2.185 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 88 2 . . . 4.233 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 89 1 . . . 4.089 . . . . . . . . . . . . . . . Leu5 . . 1 . . 30179 1 89 2 . . . 7.963 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 90 1 . . . 2.283 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 90 2 . . . 7.964 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 91 1 . . . 2.432 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 91 2 . . . 7.964 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 92 1 . . . 3.814 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 92 2 . . . 7.964 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 93 1 . . . 8.544 . . . . . . . . . . . . . . . Gla7 . . 1 . . 30179 1 93 2 . . . 7.965 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 94 1 . . . 4.235 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 94 2 . . . 7.964 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 95 1 . . . 1.892 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 95 2 . . . 7.963 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 96 1 . . . 1.967 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 96 2 . . . 7.964 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 97 1 . . . 8.18 . . . . . . . . . . . . . . . Ala9 . . 1 . . 30179 1 97 2 . . . 7.962 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 98 1 . . . 3.194 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 98 2 . . . 4.281 . . . . . . . . . . . . . . . Ala9 . . 1 . . 30179 1 99 1 . . . 3.27 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 99 2 . . . 4.282 . . . . . . . . . . . . . . . Ala9 . . 1 . . 30179 1 100 1 . . . 1.889 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 100 2 . . . 8.18 . . . . . . . . . . . . . . . Ala9 . . 1 . . 30179 1 101 1 . . . 1.964 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 101 2 . . . 8.178 . . . . . . . . . . . . . . . Ala9 . . 1 . . 30179 1 102 1 . . . 7.961 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 102 2 . . . 8.177 . . . . . . . . . . . . . . . Ala9 . . 1 . . 30179 1 103 1 . . . 4.253 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 103 2 . . . 8.176 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 104 1 . . . 2.194 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 104 2 . . . 4.568 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 105 1 . . . 4.237 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 105 2 . . . 8.15 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 106 1 . . . 4.578 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 106 2 . . . 8.148 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 107 1 . . . 2.191 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 107 2 . . . 8.149 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 108 1 . . . 3.705 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 108 2 . . . 8.148 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 109 1 . . . 8.456 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 109 2 . . . 8.15 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 110 1 . . . 3.708 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 110 2 . . . 4.429 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 111 1 . . . 3.2 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 111 2 . . . 4.43 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 112 1 . . . 3.268 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 112 2 . . . 4.43 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 113 1 . . . 2.532 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 113 2 . . . 4.427 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 114 1 . . . 3.2 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 114 2 . . . 3.265 . . . . . . . . . . . . . . . HB2 . . 1 . . 30179 1 115 1 . . . 4.238 . . . . . . . . . . . . . . . Lys8 . . 1 . . 30179 1 115 2 . . . 8.457 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 116 1 . . . 4.285 . . . . . . . . . . . . . . . Ala9 . . 1 . . 30179 1 116 2 . . . 8.459 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 117 1 . . . 4.579 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 117 2 . . . 8.455 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 118 1 . . . 2.185 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 118 2 . . . 8.456 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 119 1 . . . 8.152 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 119 2 . . . 8.458 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 120 1 . . . 4.43 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 120 2 . . . 8.457 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 121 1 . . . 3.197 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 121 2 . . . 8.458 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 122 1 . . . 3.271 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 122 2 . . . 8.458 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 123 1 . . . 7.734 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 123 2 . . . 8.458 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 124 1 . . . 4.26 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 124 2 . . . 7.733 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 125 1 . . . 4.43 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 125 2 . . . 7.734 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 126 1 . . . 3.197 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 126 2 . . . 7.733 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 127 1 . . . 3.265 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 127 2 . . . 7.734 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 128 1 . . . 8.459 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 128 2 . . . 7.732 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 129 1 . . . 4.026 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 129 2 . . . 7.732 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 130 1 . . . 7.921 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 130 2 . . . 7.732 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 131 1 . . . 1.736 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 131 2 . . . 3.924 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 132 1 . . . 4.579 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 132 2 . . . 7.929 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 133 1 . . . 7.729 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 133 2 . . . 7.929 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 134 1 . . . 3.94 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 134 2 . . . 7.93 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 135 1 . . . 8.415 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 135 2 . . . 7.93 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 136 1 . . . 2.195 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 136 2 . . . 4.046 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 137 1 . . . 2.534 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 137 2 . . . 4.046 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 138 1 . . . 3.711 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 138 2 . . . 4.036 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 139 1 . . . 2.677 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 139 2 . . . 4.046 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 140 1 . . . 2.762 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 140 2 . . . 4.046 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 141 1 . . . 2.199 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 141 2 . . . 3.711 . . . . . . . . . . . . . . . HG . . 1 . . 30179 1 142 1 . . . 2.532 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 142 2 . . . 3.72 . . . . . . . . . . . . . . . HG . . 1 . . 30179 1 143 1 . . . 4.578 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 143 2 . . . 8.414 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 144 1 . . . 4.431 . . . . . . . . . . . . . . . Phe1 . . 1 . . 30179 1 144 2 . . . 8.414 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 145 1 . . . 7.736 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 145 2 . . . 8.414 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 146 1 . . . 3.93 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 146 2 . . . 8.412 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 147 1 . . . 7.92 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 147 2 . . . 8.413 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 148 1 . . . 4.037 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 148 2 . . . 8.412 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 149 1 . . . 2.199 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 149 2 . . . 8.412 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 150 1 . . . 2.53 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 150 2 . . . 8.414 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 151 1 . . . 3.711 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 151 2 . . . 8.412 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 152 1 . . . 3.063 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 152 2 . . . 3.997 . . . . . . . . . . . . . . . Leu1 . . 1 . . 30179 1 153 1 . . . 3.125 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 153 2 . . . 3.997 . . . . . . . . . . . . . . . Leu1 . . 1 . . 30179 1 154 1 . . . 3.935 . . . . . . . . . . . . . . . Arg1 . . 1 . . 30179 1 154 2 . . . 7.681 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 155 1 . . . 4.011 . . . . . . . . . . . . . . . Leu1 . . 1 . . 30179 1 155 2 . . . 7.681 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 156 1 . . . 1.593 . . . . . . . . . . . . . . . Leu1 . . 1 . . 30179 1 156 2 . . . 7.681 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 157 1 . . . 4.167 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 157 2 . . . 7.681 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 158 1 . . . 4.037 . . . . . . . . . . . . . . . Gla1 . . 1 . . 30179 1 158 2 . . . 7.605 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 159 1 . . . 2.68 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 159 2 . . . 7.605 . . . . . . . . . . . . . . . HD2 . . 1 . . 30179 1 160 1 . . . 2.76 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 160 2 . . . 7.605 . . . . . . . . . . . . . . . HD2 . . 1 . . 30179 1 161 1 . . . 6.838 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 161 2 . . . 7.604 . . . . . . . . . . . . . . . HD2 . . 1 . . 30179 1 162 1 . . . 4.158 . . . . . . . . . . . . . . . Ala1 . . 1 . . 30179 1 162 2 . . . 7.731 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 163 1 . . . 4.624 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 163 2 . . . 7.731 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 164 1 . . . 2.678 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 164 2 . . . 7.73 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 165 1 . . . 2.76 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 165 2 . . . 7.73 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 166 1 . . . 7.076 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 166 2 . . . 7.385 . . . . . . . . . . . . . . . H2 . . 1 . . 30179 1 167 1 . . . 3.064 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 167 2 . . . 4.449 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 168 1 . . . 3.119 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 168 2 . . . 4.448 . . . . . . . . . . . . . . . HA . . 1 . . 30179 1 169 1 . . . 4.001 . . . . . . . . . . . . . . . Leu1 . . 1 . . 30179 1 169 2 . . . 7.766 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 170 1 . . . 4.625 . . . . . . . . . . . . . . . Asn1 . . 1 . . 30179 1 170 2 . . . 7.765 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 171 1 . . . 7.378 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 171 2 . . . 7.764 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 172 1 . . . 4.451 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 172 2 . . . 7.775 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 173 1 . . . 3.065 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 173 2 . . . 7.766 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 174 1 . . . 3.119 . . . . . . . . . . . . . . . Tyr1 . . 1 . . 30179 1 174 2 . . . 7.765 . . . . . . . . . . . . . . . HN . . 1 . . 30179 1 stop_ save_