data_25273 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25273 _Entry.Title ; Solution structure of phosphorylated cytosolic part of Trop2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-08 _Entry.Accession_date 2014-10-08 _Entry.Last_release_date 2015-05-04 _Entry.Original_release_date 2015-05-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gregor Ilc . . . 25273 2 Janez Plavec . . . 25273 3 Tilen Vidmar . . . 25273 4 Miha Pavsic . . . 25273 5 Brigita Lenarcic . . . 25273 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'Gregor Ilc' 'not applicable' . 25273 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'phosphorylated cytosolic part of Trop2' . 25273 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25273 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 143 25273 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-05-04 . original BMRB . 25273 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MVK 'BMRB Entry Tracking System' 25273 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25273 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A Structural View of the Trop2-Mediated Signaling Mechanism Revealed by NMR and Molecular Dynamics ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gregor Ilc . . . 25273 1 2 Janez Plavec . . . 25273 1 3 Tilen Vidmar . . . 25273 1 4 Miha Pavsic . . . 25273 1 5 Brigita Lenarcic . . . 25273 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25273 _Assembly.ID 1 _Assembly.Name 'phosphorylated cytosolic part of Trop2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 $entity A . yes native no no . . . 25273 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25273 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; TNRRKXGKYKKVEIKELGEL RKEPSL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3176.658 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MAE . "Transmembrane-cytosolic Part Of Trop2 Explored By Nmr And Molecular Dynamics" . . . . . 100.00 26 100.00 100.00 3.56e-06 . . . . 25273 1 2 no PDB 2MVK . "Solution Structure Of Phosphorylated Cytosolic Part Of Trop2" . . . . . 100.00 26 100.00 100.00 3.56e-06 . . . . 25273 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 298 THR . 25273 1 2 299 ASN . 25273 1 3 300 ARG . 25273 1 4 301 ARG . 25273 1 5 302 LYS . 25273 1 6 303 SEP . 25273 1 7 304 GLY . 25273 1 8 305 LYS . 25273 1 9 306 TYR . 25273 1 10 307 LYS . 25273 1 11 308 LYS . 25273 1 12 309 VAL . 25273 1 13 310 GLU . 25273 1 14 311 ILE . 25273 1 15 312 LYS . 25273 1 16 313 GLU . 25273 1 17 314 LEU . 25273 1 18 315 GLY . 25273 1 19 316 GLU . 25273 1 20 317 LEU . 25273 1 21 318 ARG . 25273 1 22 319 LYS . 25273 1 23 320 GLU . 25273 1 24 321 PRO . 25273 1 25 322 SER . 25273 1 26 323 LEU . 25273 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 . THR 1 1 25273 1 . ASN 2 2 25273 1 . ARG 3 3 25273 1 . ARG 4 4 25273 1 . LYS 5 5 25273 1 . SEP 6 6 25273 1 . GLY 7 7 25273 1 . LYS 8 8 25273 1 . TYR 9 9 25273 1 . LYS 10 10 25273 1 . LYS 11 11 25273 1 . VAL 12 12 25273 1 . GLU 13 13 25273 1 . ILE 14 14 25273 1 . LYS 15 15 25273 1 . GLU 16 16 25273 1 . LEU 17 17 25273 1 . GLY 18 18 25273 1 . GLU 19 19 25273 1 . LEU 20 20 25273 1 . ARG 21 21 25273 1 . LYS 22 22 25273 1 . GLU 23 23 25273 1 . PRO 24 24 25273 1 . SER 25 25 25273 1 . LEU 26 26 25273 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 25273 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25273 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 25273 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25273 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 25273 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 25273 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 25273 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25273 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 25273 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 25273 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 25273 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 25273 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25273 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 25273 SEP 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 . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 25273 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 25273 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 25273 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 25273 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 25273 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 25273 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 25273 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 25273 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 25273 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 25273 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 25273 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 25273 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 25273 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 25273 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 25273 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 25273 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 25273 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 25273 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 25273 SEP 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 . 25273 SEP 2 . SING N H no N 2 . 25273 SEP 3 . SING N H2 no N 3 . 25273 SEP 4 . SING CA CB no N 4 . 25273 SEP 5 . SING CA C no N 5 . 25273 SEP 6 . SING CA HA no N 6 . 25273 SEP 7 . SING CB OG no N 7 . 25273 SEP 8 . SING CB HB2 no N 8 . 25273 SEP 9 . SING CB HB3 no N 9 . 25273 SEP 10 . SING OG P no N 10 . 25273 SEP 11 . DOUB C O no N 11 . 25273 SEP 12 . SING C OXT no N 12 . 25273 SEP 13 . SING OXT HXT no N 13 . 25273 SEP 14 . DOUB P O1P no N 14 . 25273 SEP 15 . SING P O2P no N 15 . 25273 SEP 16 . SING P O3P no N 16 . 25273 SEP 17 . SING O2P HOP2 no N 17 . 25273 SEP 18 . SING O3P HOP3 no N 18 . 25273 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25273 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 Trop2ICP 'natural abundance' . . 1 $entity . . 5 . . mM . . . . 25273 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 25273 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 25273 1 pH 7.4 . pH 25273 1 pressure 1 . atm 25273 1 temperature 273 . K 25273 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25273 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25273 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25273 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25273 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 25273 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian VNMRS . 800 . . . 25273 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 25273 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25273 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25273 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25273 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25273 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 25273 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . . . . . 25273 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 25273 1 N 15 'ammonium hydroxide' nitrogen . . . . ppm 0 external direct 1 . . . . . . . . . 25273 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25273 _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 1H-15N HSQC' . . . 25273 1 2 '2D 1H-13C HSQC' . . . 25273 1 3 '2D 1H-1H TOCSY' . . . 25273 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASN H H 1 8.365 0.003 . . . . . A 299 ASN H . 25273 1 2 . 1 1 2 2 ASN HA H 1 4.732 0.002 . . . . . A 299 ASN HA . 25273 1 3 . 1 1 2 2 ASN HB2 H 1 2.872 0.007 . . . . . A 299 ASN HB2 . 25273 1 4 . 1 1 2 2 ASN HD21 H 1 7.461 0.002 . . . . . A 299 ASN HD21 . 25273 1 5 . 1 1 2 2 ASN HD22 H 1 6.669 0.003 . . . . . A 299 ASN HD22 . 25273 1 6 . 1 1 3 3 ARG H H 1 8.103 0.003 . . . . . A 300 ARG H . 25273 1 7 . 1 1 3 3 ARG HA H 1 4.337 0.005 . . . . . A 300 ARG HA . 25273 1 8 . 1 1 3 3 ARG HB2 H 1 1.943 0.003 . . . . . A 300 ARG HB2 . 25273 1 9 . 1 1 3 3 ARG HB3 H 1 1.822 0.001 . . . . . A 300 ARG HB3 . 25273 1 10 . 1 1 3 3 ARG HG2 H 1 1.682 0.002 . . . . . A 300 ARG HG2 . 25273 1 11 . 1 1 3 3 ARG HG3 H 1 1.682 0.002 . . . . . A 300 ARG HG3 . 25273 1 12 . 1 1 3 3 ARG HD2 H 1 3.212 0.002 . . . . . A 300 ARG HD2 . 25273 1 13 . 1 1 3 3 ARG HD3 H 1 3.212 0.002 . . . . . A 300 ARG HD3 . 25273 1 14 . 1 1 4 4 ARG H H 1 7.843 0.002 . . . . . A 301 ARG H . 25273 1 15 . 1 1 4 4 ARG HA H 1 4.264 0.007 . . . . . A 301 ARG HA . 25273 1 16 . 1 1 4 4 ARG HB2 H 1 1.995 0.002 . . . . . A 301 ARG HB2 . 25273 1 17 . 1 1 4 4 ARG HB3 H 1 1.890 0.002 . . . . . A 301 ARG HB3 . 25273 1 18 . 1 1 4 4 ARG HG2 H 1 1.797 0.002 . . . . . A 301 ARG HG2 . 25273 1 19 . 1 1 4 4 ARG HG3 H 1 1.715 0.006 . . . . . A 301 ARG HG3 . 25273 1 20 . 1 1 4 4 ARG HD2 H 1 3.197 0.000 . . . . . A 301 ARG HD2 . 25273 1 21 . 1 1 4 4 ARG HD3 H 1 3.197 0.000 . . . . . A 301 ARG HD3 . 25273 1 22 . 1 1 5 5 LYS H H 1 7.919 0.003 . . . . . A 302 LYS H . 25273 1 23 . 1 1 5 5 LYS HA H 1 4.086 0.004 . . . . . A 302 LYS HA . 25273 1 24 . 1 1 5 5 LYS HB2 H 1 2.042 0.002 . . . . . A 302 LYS HB2 . 25273 1 25 . 1 1 5 5 LYS HD2 H 1 1.476 0.003 . . . . . A 302 LYS HD2 . 25273 1 26 . 1 1 5 5 LYS HD3 H 1 1.476 0.003 . . . . . A 302 LYS HD3 . 25273 1 27 . 1 1 5 5 LYS HE2 H 1 2.998 0.047 . . . . . A 302 LYS HE2 . 25273 1 28 . 1 1 5 5 LYS HE3 H 1 2.998 0.047 . . . . . A 302 LYS HE3 . 25273 1 29 . 1 1 6 6 SEP H H 1 8.456 0.002 . . . . . A 303 SEP H . 25273 1 30 . 1 1 6 6 SEP HA H 1 4.519 0.003 . . . . . A 303 SEP HA . 25273 1 31 . 1 1 6 6 SEP HB2 H 1 4.299 0.003 . . . . . A 303 SEP HB2 . 25273 1 32 . 1 1 6 6 SEP HB3 H 1 4.217 0.002 . . . . . A 303 SEP HB3 . 25273 1 33 . 1 1 8 8 LYS H H 1 7.969 0.001 . . . . . A 305 LYS H . 25273 1 34 . 1 1 8 8 LYS HA H 1 4.090 0.002 . . . . . A 305 LYS HA . 25273 1 35 . 1 1 8 8 LYS HB2 H 1 1.841 0.002 . . . . . A 305 LYS HB2 . 25273 1 36 . 1 1 8 8 LYS HB3 H 1 1.770 0.009 . . . . . A 305 LYS HB3 . 25273 1 37 . 1 1 8 8 LYS HG2 H 1 1.284 0.006 . . . . . A 305 LYS HG2 . 25273 1 38 . 1 1 8 8 LYS HG3 H 1 1.284 0.006 . . . . . A 305 LYS HG3 . 25273 1 39 . 1 1 8 8 LYS HE2 H 1 2.931 0.003 . . . . . A 305 LYS HE2 . 25273 1 40 . 1 1 8 8 LYS HE3 H 1 2.931 0.003 . . . . . A 305 LYS HE3 . 25273 1 41 . 1 1 9 9 TYR H H 1 7.752 0.002 . . . . . A 306 TYR H . 25273 1 42 . 1 1 9 9 TYR HA H 1 4.384 0.002 . . . . . A 306 TYR HA . 25273 1 43 . 1 1 9 9 TYR HB2 H 1 3.159 0.005 . . . . . A 306 TYR HB2 . 25273 1 44 . 1 1 9 9 TYR HB3 H 1 3.056 0.002 . . . . . A 306 TYR HB3 . 25273 1 45 . 1 1 9 9 TYR HD1 H 1 7.125 0.001 . . . . . A 306 TYR HD1 . 25273 1 46 . 1 1 9 9 TYR HE2 H 1 6.846 0.002 . . . . . A 306 TYR HE2 . 25273 1 47 . 1 1 10 10 LYS H H 1 7.791 0.002 . . . . . A 307 LYS H . 25273 1 48 . 1 1 10 10 LYS HA H 1 4.103 0.004 . . . . . A 307 LYS HA . 25273 1 49 . 1 1 10 10 LYS HB2 H 1 1.905 0.002 . . . . . A 307 LYS HB2 . 25273 1 50 . 1 1 10 10 LYS HB3 H 1 1.762 0.009 . . . . . A 307 LYS HB3 . 25273 1 51 . 1 1 10 10 LYS HG2 H 1 1.486 0.002 . . . . . A 307 LYS HG2 . 25273 1 52 . 1 1 10 10 LYS HG3 H 1 1.486 0.002 . . . . . A 307 LYS HG3 . 25273 1 53 . 1 1 10 10 LYS HD2 H 1 1.569 0.008 . . . . . A 307 LYS HD2 . 25273 1 54 . 1 1 10 10 LYS HD3 H 1 1.569 0.008 . . . . . A 307 LYS HD3 . 25273 1 55 . 1 1 11 11 LYS H H 1 7.766 0.003 . . . . . A 308 LYS H . 25273 1 56 . 1 1 11 11 LYS HA H 1 4.010 0.002 . . . . . A 308 LYS HA . 25273 1 57 . 1 1 11 11 LYS HB2 H 1 1.959 0.003 . . . . . A 308 LYS HB2 . 25273 1 58 . 1 1 11 11 LYS HD2 H 1 1.616 0.006 . . . . . A 308 LYS HD2 . 25273 1 59 . 1 1 11 11 LYS HD3 H 1 1.438 0.001 . . . . . A 308 LYS HD3 . 25273 1 60 . 1 1 12 12 VAL H H 1 7.592 0.003 . . . . . A 309 VAL H . 25273 1 61 . 1 1 12 12 VAL HA H 1 3.670 0.002 . . . . . A 309 VAL HA . 25273 1 62 . 1 1 12 12 VAL HB H 1 2.216 0.002 . . . . . A 309 VAL HB . 25273 1 63 . 1 1 12 12 VAL HG11 H 1 1.071 0.002 . . . . . A 309 VAL HG11 . 25273 1 64 . 1 1 12 12 VAL HG12 H 1 1.071 0.002 . . . . . A 309 VAL HG12 . 25273 1 65 . 1 1 12 12 VAL HG13 H 1 1.071 0.002 . . . . . A 309 VAL HG13 . 25273 1 66 . 1 1 12 12 VAL HG21 H 1 0.963 0.004 . . . . . A 309 VAL HG21 . 25273 1 67 . 1 1 12 12 VAL HG22 H 1 0.963 0.004 . . . . . A 309 VAL HG22 . 25273 1 68 . 1 1 12 12 VAL HG23 H 1 0.963 0.004 . . . . . A 309 VAL HG23 . 25273 1 69 . 1 1 13 13 GLU H H 1 7.870 0.002 . . . . . A 310 GLU H . 25273 1 70 . 1 1 13 13 GLU HA H 1 4.263 0.007 . . . . . A 310 GLU HA . 25273 1 71 . 1 1 13 13 GLU HB2 H 1 2.277 0.004 . . . . . A 310 GLU HB2 . 25273 1 72 . 1 1 13 13 GLU HB3 H 1 2.229 0.005 . . . . . A 310 GLU HB3 . 25273 1 73 . 1 1 13 13 GLU HG2 H 1 2.620 0.002 . . . . . A 310 GLU HG2 . 25273 1 74 . 1 1 13 13 GLU HG3 H 1 2.540 0.004 . . . . . A 310 GLU HG3 . 25273 1 75 . 1 1 14 14 ILE H H 1 8.169 0.002 . . . . . A 311 ILE H . 25273 1 76 . 1 1 14 14 ILE HA H 1 3.776 0.006 . . . . . A 311 ILE HA . 25273 1 77 . 1 1 14 14 ILE HG21 H 1 0.949 0.001 . . . . . A 311 ILE HG21 . 25273 1 78 . 1 1 14 14 ILE HG22 H 1 0.949 0.001 . . . . . A 311 ILE HG22 . 25273 1 79 . 1 1 14 14 ILE HG23 H 1 0.949 0.001 . . . . . A 311 ILE HG23 . 25273 1 80 . 1 1 14 14 ILE HD11 H 1 0.853 0.004 . . . . . A 311 ILE HD11 . 25273 1 81 . 1 1 14 14 ILE HD12 H 1 0.853 0.004 . . . . . A 311 ILE HD12 . 25273 1 82 . 1 1 14 14 ILE HD13 H 1 0.853 0.004 . . . . . A 311 ILE HD13 . 25273 1 83 . 1 1 15 15 LYS H H 1 8.199 0.002 . . . . . A 312 LYS H . 25273 1 84 . 1 1 15 15 LYS HA H 1 4.307 0.002 . . . . . A 312 LYS HA . 25273 1 85 . 1 1 15 15 LYS HB3 H 1 1.861 0.003 . . . . . A 312 LYS HB3 . 25273 1 86 . 1 1 15 15 LYS HG2 H 1 1.519 0.001 . . . . . A 312 LYS HG2 . 25273 1 87 . 1 1 15 15 LYS HG3 H 1 1.454 0.004 . . . . . A 312 LYS HG3 . 25273 1 88 . 1 1 15 15 LYS HD2 H 1 1.732 0.001 . . . . . A 312 LYS HD2 . 25273 1 89 . 1 1 15 15 LYS HD3 H 1 1.732 0.001 . . . . . A 312 LYS HD3 . 25273 1 90 . 1 1 15 15 LYS HE2 H 1 3.006 0.029 . . . . . A 312 LYS HE2 . 25273 1 91 . 1 1 15 15 LYS HE3 H 1 3.006 0.029 . . . . . A 312 LYS HE3 . 25273 1 92 . 1 1 16 16 GLU H H 1 7.956 0.001 . . . . . A 313 GLU H . 25273 1 93 . 1 1 16 16 GLU HA H 1 4.026 0.002 . . . . . A 313 GLU HA . 25273 1 94 . 1 1 16 16 GLU HB2 H 1 2.260 0.003 . . . . . A 313 GLU HB2 . 25273 1 95 . 1 1 16 16 GLU HB3 H 1 2.147 0.003 . . . . . A 313 GLU HB3 . 25273 1 96 . 1 1 16 16 GLU HG2 H 1 2.514 0.004 . . . . . A 313 GLU HG2 . 25273 1 97 . 1 1 16 16 GLU HG3 H 1 2.342 0.003 . . . . . A 313 GLU HG3 . 25273 1 98 . 1 1 17 17 LEU HA H 1 4.422 0.001 . . . . . A 314 LEU HA . 25273 1 99 . 1 1 18 18 GLY H H 1 8.388 0.002 . . . . . A 315 GLY H . 25273 1 100 . 1 1 18 18 GLY HA3 H 1 3.963 0.003 . . . . . A 315 GLY HA3 . 25273 1 101 . 1 1 19 19 GLU H H 1 8.451 0.003 . . . . . A 316 GLU H . 25273 1 102 . 1 1 19 19 GLU HA H 1 4.081 0.002 . . . . . A 316 GLU HA . 25273 1 103 . 1 1 19 19 GLU HB2 H 1 2.306 0.001 . . . . . A 316 GLU HB2 . 25273 1 104 . 1 1 19 19 GLU HB3 H 1 2.136 0.006 . . . . . A 316 GLU HB3 . 25273 1 105 . 1 1 19 19 GLU HG2 H 1 2.642 0.002 . . . . . A 316 GLU HG2 . 25273 1 106 . 1 1 19 19 GLU HG3 H 1 2.444 0.002 . . . . . A 316 GLU HG3 . 25273 1 107 . 1 1 20 20 LEU H H 1 8.043 0.002 . . . . . A 317 LEU H . 25273 1 108 . 1 1 20 20 LEU HA H 1 4.204 0.000 . . . . . A 317 LEU HA . 25273 1 109 . 1 1 20 20 LEU HD11 H 1 0.944 0.004 . . . . . A 317 LEU HD11 . 25273 1 110 . 1 1 20 20 LEU HD12 H 1 0.944 0.004 . . . . . A 317 LEU HD12 . 25273 1 111 . 1 1 20 20 LEU HD13 H 1 0.944 0.004 . . . . . A 317 LEU HD13 . 25273 1 112 . 1 1 21 21 ARG H H 1 8.121 0.002 . . . . . A 318 ARG H . 25273 1 113 . 1 1 21 21 ARG HB2 H 1 1.979 0.001 . . . . . A 318 ARG HB2 . 25273 1 114 . 1 1 21 21 ARG HB3 H 1 1.856 0.000 . . . . . A 318 ARG HB3 . 25273 1 115 . 1 1 21 21 ARG HG2 H 1 1.643 0.000 . . . . . A 318 ARG HG2 . 25273 1 116 . 1 1 21 21 ARG HG3 H 1 1.716 0.000 . . . . . A 318 ARG HG3 . 25273 1 117 . 1 1 22 22 LYS H H 1 7.705 0.002 . . . . . A 319 LYS H . 25273 1 118 . 1 1 22 22 LYS HA H 1 4.292 0.012 . . . . . A 319 LYS HA . 25273 1 119 . 1 1 22 22 LYS HG2 H 1 1.503 0.022 . . . . . A 319 LYS HG2 . 25273 1 120 . 1 1 22 22 LYS HG3 H 1 1.462 0.004 . . . . . A 319 LYS HG3 . 25273 1 121 . 1 1 22 22 LYS HD2 H 1 1.708 0.018 . . . . . A 319 LYS HD2 . 25273 1 122 . 1 1 23 23 GLU H H 1 7.885 0.005 . . . . . A 320 GLU H . 25273 1 123 . 1 1 23 23 GLU HA H 1 4.701 0.003 . . . . . A 320 GLU HA . 25273 1 124 . 1 1 23 23 GLU HB2 H 1 2.177 0.002 . . . . . A 320 GLU HB2 . 25273 1 125 . 1 1 23 23 GLU HB3 H 1 2.009 0.004 . . . . . A 320 GLU HB3 . 25273 1 126 . 1 1 23 23 GLU HG2 H 1 2.557 0.002 . . . . . A 320 GLU HG2 . 25273 1 127 . 1 1 23 23 GLU HG3 H 1 2.524 0.004 . . . . . A 320 GLU HG3 . 25273 1 128 . 1 1 24 24 PRO HA H 1 4.457 0.001 . . . . . A 321 PRO HA . 25273 1 129 . 1 1 24 24 PRO HB2 H 1 2.282 0.003 . . . . . A 321 PRO HB2 . 25273 1 130 . 1 1 24 24 PRO HB3 H 1 1.970 0.002 . . . . . A 321 PRO HB3 . 25273 1 131 . 1 1 24 24 PRO HD2 H 1 3.808 0.003 . . . . . A 321 PRO HD2 . 25273 1 132 . 1 1 24 24 PRO HD3 H 1 3.718 0.002 . . . . . A 321 PRO HD3 . 25273 1 133 . 1 1 25 25 SER H H 1 7.917 0.002 . . . . . A 322 SER H . 25273 1 134 . 1 1 25 25 SER HA H 1 4.505 0.002 . . . . . A 322 SER HA . 25273 1 135 . 1 1 25 25 SER HB2 H 1 3.899 0.012 . . . . . A 322 SER HB2 . 25273 1 136 . 1 1 26 26 LEU H H 1 7.727 0.003 . . . . . A 323 LEU H . 25273 1 137 . 1 1 26 26 LEU HA H 1 4.422 0.001 . . . . . A 323 LEU HA . 25273 1 138 . 1 1 26 26 LEU HB2 H 1 1.635 0.000 . . . . . A 323 LEU HB2 . 25273 1 139 . 1 1 26 26 LEU HB3 H 1 1.899 0.000 . . . . . A 323 LEU HB3 . 25273 1 140 . 1 1 26 26 LEU HG H 1 1.655 0.000 . . . . . A 323 LEU HG . 25273 1 141 . 1 1 26 26 LEU HD11 H 1 0.930 0.000 . . . . . A 323 LEU HD11 . 25273 1 142 . 1 1 26 26 LEU HD12 H 1 0.930 0.000 . . . . . A 323 LEU HD12 . 25273 1 143 . 1 1 26 26 LEU HD13 H 1 0.930 0.000 . . . . . A 323 LEU HD13 . 25273 1 stop_ save_