data_5157 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5157 _Entry.Title ; Solution structure of a hydrophobic analogue of the winter flounder antifreeze protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-24 _Entry.Accession_date 2001-09-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Edvards Liepinsh . . . 5157 2 Gottfried Otting . . . 5157 3 Margaret Harding . M. . 5157 4 Leanne Ward . G. . 5157 5 Joel Mackay . P. . 5157 6 A. Haymet . D.J. . 5157 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5157 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 161 5157 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 . . . 2008-07-16 . update BMRB 'Updating non-standard residue' 5157 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5157 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21845977 _Citation.DOI . _Citation.PubMed_ID 11856360 _Citation.Full_citation . _Citation.Title ; Solution Structure of a Hydrophobic Analogue of the Winter Flounder Antifreeze Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 269 _Citation.Journal_issue 4 _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 1259 _Citation.Page_last 1266 _Citation.Year 2002 _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 Edvards Liepinsh . . . 5157 1 2 Gottfried Otting . . . 5157 1 3 Margaret Harding . M. . 5157 1 4 Leanne Ward . G. . 5157 1 5 Joel Mackay . P. . 5157 1 6 A. Haymet . D.J. . 5157 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5157 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9688560 _Citation.Full_citation ; Haymet, A.D.J., Ward, L.G., Harding, M.M. & Knight, C.A. (1998) Valine substituted winter flounder antifreeze - preservation of ice growth hysteresis, FEBS Lett., 430, 301-306. ; _Citation.Title "Valine substituted winter flounder 'antifreeze': preservation of ice growth hysteresis." _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 430 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-5793 _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 301 _Citation.Page_last 306 _Citation.Year 1998 _Citation.Details ; Three mutant polypeptides of the type I 37-residue winter flounder 'antifreeze' protein have been synthesized. All four threonine residues in the native peptide were been mutated to serine, valine and glycine respectively and two additional salt bridges were incorporated into the sequences in order to improve aqueous solubility. The peptides were analyzed by nanoliter osmometry, the 'ice hemisphere' test, the 'crystal habit' test, measurement of ice growth hysteresis and CD spectroscopy. While the valine and serine mutants retain the alpha-helical structure, only the valine mutant retains 'antifreeze' activity similar to that of the native protein. These data show that the threonine hydroxyl groups do not play a crucial role in the accumulation of the native 'antifreeze' protein at the ice/water interface and the inhibition of ice growth below the equilibrium melting temperature. ; 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 'A. D.' Haymet A. D. . 5157 2 2 'L. G.' Ward L. G. . 5157 2 3 'M. M.' Harding M. M. . 5157 2 4 'C. A.' Knight C. A. . 5157 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_type_1_AFP_mutant _Assembly.Sf_category assembly _Assembly.Sf_framecode system_type_1_AFP_mutant _Assembly.Entry_ID 5157 _Assembly.ID 1 _Assembly.Name 'Antifreeze protein type 1 mutant' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5157 1 stop_ 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 'type 1 AFP mutant' 1 $VVVV2KE . . . native . . . . . 5157 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1K16 . . . . . . 5157 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Antifreeze protein type 1 mutant' system 5157 1 'type 1 AFP mutant' abbreviation 5157 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'lowers melting point of water' 5157 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VVVV2KE _Entity.Sf_category entity _Entity.Sf_framecode VVVV2KE _Entity.Entry_ID 5157 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'antifreeze protein type 1 mutant' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DVASDAKAAAELVAANAKAA AELVAANAKAAAEAVAX ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3464 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-25 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 1J5B . "Solution Structure Of A Hydrophobic Analogue Of The Winter Flounder Antifreeze Protein" . . . . . 97.30 38 100.00 100.00 2.28e-08 . . . . 5157 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'antifreeze protein type 1 mutant' common 5157 1 VVVV2KE abbreviation 5157 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 . ASP . 5157 1 2 . VAL . 5157 1 3 . ALA . 5157 1 4 . SER . 5157 1 5 . ASP . 5157 1 6 . ALA . 5157 1 7 . LYS . 5157 1 8 . ALA . 5157 1 9 . ALA . 5157 1 10 . ALA . 5157 1 11 . GLU . 5157 1 12 . LEU . 5157 1 13 . VAL . 5157 1 14 . ALA . 5157 1 15 . ALA . 5157 1 16 . ASN . 5157 1 17 . ALA . 5157 1 18 . LYS . 5157 1 19 . ALA . 5157 1 20 . ALA . 5157 1 21 . ALA . 5157 1 22 . GLU . 5157 1 23 . LEU . 5157 1 24 . VAL . 5157 1 25 . ALA . 5157 1 26 . ALA . 5157 1 27 . ASN . 5157 1 28 . ALA . 5157 1 29 . LYS . 5157 1 30 . ALA . 5157 1 31 . ALA . 5157 1 32 . ALA . 5157 1 33 . GLU . 5157 1 34 . ALA . 5157 1 35 . VAL . 5157 1 36 . ALA . 5157 1 37 . AAR . 5157 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 . ASP 1 1 5157 1 . VAL 2 2 5157 1 . ALA 3 3 5157 1 . SER 4 4 5157 1 . ASP 5 5 5157 1 . ALA 6 6 5157 1 . LYS 7 7 5157 1 . ALA 8 8 5157 1 . ALA 9 9 5157 1 . ALA 10 10 5157 1 . GLU 11 11 5157 1 . LEU 12 12 5157 1 . VAL 13 13 5157 1 . ALA 14 14 5157 1 . ALA 15 15 5157 1 . ASN 16 16 5157 1 . ALA 17 17 5157 1 . LYS 18 18 5157 1 . ALA 19 19 5157 1 . ALA 20 20 5157 1 . ALA 21 21 5157 1 . GLU 22 22 5157 1 . LEU 23 23 5157 1 . VAL 24 24 5157 1 . ALA 25 25 5157 1 . ALA 26 26 5157 1 . ASN 27 27 5157 1 . ALA 28 28 5157 1 . LYS 29 29 5157 1 . ALA 30 30 5157 1 . ALA 31 31 5157 1 . ALA 32 32 5157 1 . GLU 33 33 5157 1 . ALA 34 34 5157 1 . VAL 35 35 5157 1 . ALA 36 36 5157 1 . AAR 37 37 5157 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 5157 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $VVVV2KE . 8265 organism . 'Pseudopleuronectes americanus' 'winter flounder' . . Eukaryota Metazoa Pseudopleuronectes americanus . . . . . . . . . . . . . . . . . . . . . 5157 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 5157 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $VVVV2KE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5157 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AAR _Chem_comp.Entry_ID 5157 _Chem_comp.ID AAR _Chem_comp.Provenance . _Chem_comp.Name ARGININEAMIDE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code AAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code AAR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ARG _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H16 N5 O' _Chem_comp.Formula_weight 174.224 _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 1ZTO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 10:47:26 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(N)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 5157 AAR N[C@@H](CCCNC(N)=[NH2+])C(N)=O SMILES_CANONICAL CACTVS 3.341 5157 AAR N[CH](CCCNC(N)=[NH2+])C(N)=O SMILES CACTVS 3.341 5157 AAR C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5157 AAR C(CC(C(=O)N)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 5157 AAR InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 InChI InChI 1.03 5157 AAR ULEBESPCVWBNIF-BYPYZUCNSA-O InChIKey InChI 1.03 5157 AAR 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 amino{[(4S)-4,5-diamino-5-oxopentyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 5157 AAR [amino-[[(4S)-4,5-diamino-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5157 AAR 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 0 . . . . no no . . . . 9.933 . 18.644 . -2.763 . 2.354 1.781 -0.290 1 . 5157 AAR CA . CA . . C . . S 0 . . . . no no . . . . 9.817 . 19.139 . -4.170 . 2.295 0.475 0.379 2 . 5157 AAR CB . CB . . C . . N 0 . . . . no no . . . . 9.715 . 17.938 . -5.123 . 1.058 -0.288 -0.100 3 . 5157 AAR CG . CG . . C . . N 0 . . . . no no . . . . 10.540 . 18.213 . -6.386 . -0.204 0.454 0.347 4 . 5157 AAR CD . CD . . C . . N 0 . . . . no no . . . . 9.610 . 18.315 . -7.598 . -1.440 -0.309 -0.132 5 . 5157 AAR NE . NE . . N . . N 0 . . . . no no . . . . 8.828 . 19.584 . -7.520 . -2.648 0.402 0.295 6 . 5157 AAR CZ . CZ . . C . . N 0 . . . . no no . . . . 9.245 . 20.651 . -8.142 . -3.882 -0.096 -0.021 7 . 5157 AAR NH1 . NH1 . . N . . N 0 . . . . no no . . . . 9.011 . 20.795 . -9.416 . -3.986 -1.227 -0.718 8 . 5157 AAR NH2 . NH2 . . N . . N 1 . . . . no no . . . . 9.893 . 21.572 . -7.486 . -4.981 0.549 0.368 9 . 5157 AAR C . C . . C . . N 0 . . . . no no . . . . 8.572 . 20.034 . -4.295 . 3.533 -0.317 0.047 10 . 5157 AAR O . O . . O . . N 0 . . . . no no . . . . 7.653 . 19.737 . -5.035 . 4.195 -0.027 -0.927 11 . 5157 AAR NT . NT . . N . . N 0 . . . . no no . . . . 8.505 . 21.133 . -3.595 . 3.905 -1.346 0.833 12 . 5157 AAR H . H . . H . . N 0 . . . . no no . . . . 9.241 . 18.057 . -2.399 . 2.408 1.597 -1.281 13 . 5157 AAR H2 . H2 . . H . . N 0 . . . . no yes . . . . 10.707 . 17.990 . -2.645 . 1.466 2.232 -0.127 14 . 5157 AAR HA . HA . . H . . N 0 . . . . no no . . . . 10.696 . 19.718 . -4.416 . 2.236 0.622 1.458 15 . 5157 AAR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 8.683 . 17.779 . -5.396 . 1.073 -0.357 -1.187 16 . 5157 AAR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 10.096 . 17.055 . -4.629 . 1.061 -1.290 0.329 17 . 5157 AAR HG2 . HG2 . . H . . N 0 . . . . no no . . . . 11.240 . 17.405 . -6.540 . -0.218 0.524 1.434 18 . 5157 AAR HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.082 . 19.140 . -6.268 . -0.206 1.456 -0.082 19 . 5157 AAR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 8.933 . 17.474 . -7.605 . -1.425 -0.378 -1.220 20 . 5157 AAR HD3 . HD3 . . H . . N 0 . . . . no no . . . . 10.199 . 18.309 . -8.504 . -1.437 -1.311 0.296 21 . 5157 AAR HE . HE . . H . . N 0 . . . . no no . . . . 8.000 . 19.617 . -6.995 . -2.573 1.225 0.802 22 . 5157 AAR HH11 . HH11 . . H . . N 0 . . . . no no . . . . 8.513 . 20.086 . -9.915 . -3.186 -1.697 -1.001 23 . 5157 AAR HH12 . HH12 . . H . . N 0 . . . . no no . . . . 9.330 . 21.612 . -9.895 . -4.861 -1.580 -0.942 24 . 5157 AAR HH21 . HH21 . . H . . N 0 . . . . no no . . . . 10.069 . 21.458 . -6.508 . -5.856 0.196 0.143 25 . 5157 AAR HH22 . HH22 . . H . . N 0 . . . . no no . . . . 10.215 . 22.392 . -7.958 . -4.905 1.373 0.875 26 . 5157 AAR HNT1 . HNT1 . . H . . N 0 . . . . no no . . . . 9.248 . 21.379 . -2.992 . 3.376 -1.578 1.612 27 . 5157 AAR HNT2 . HNT2 . . H . . N 0 . . . . no no . . . . 7.710 . 21.714 . -3.670 . 4.702 -1.856 0.619 28 . 5157 AAR 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 . 5157 AAR 2 . SING N H no N 2 . 5157 AAR 3 . SING N H2 no N 3 . 5157 AAR 4 . SING CA CB no N 4 . 5157 AAR 5 . SING CA C no N 5 . 5157 AAR 6 . SING CA HA no N 6 . 5157 AAR 7 . SING CB CG no N 7 . 5157 AAR 8 . SING CB HB2 no N 8 . 5157 AAR 9 . SING CB HB3 no N 9 . 5157 AAR 10 . SING CG CD no N 10 . 5157 AAR 11 . SING CG HG2 no N 11 . 5157 AAR 12 . SING CG HG3 no N 12 . 5157 AAR 13 . SING CD NE no N 13 . 5157 AAR 14 . SING CD HD2 no N 14 . 5157 AAR 15 . SING CD HD3 no N 15 . 5157 AAR 16 . SING NE CZ no N 16 . 5157 AAR 17 . SING NE HE no N 17 . 5157 AAR 18 . SING CZ NH1 no N 18 . 5157 AAR 19 . DOUB CZ NH2 no N 19 . 5157 AAR 20 . SING NH1 HH11 no N 20 . 5157 AAR 21 . SING NH1 HH12 no N 21 . 5157 AAR 22 . SING NH2 HH21 no N 22 . 5157 AAR 23 . SING NH2 HH22 no N 23 . 5157 AAR 24 . DOUB C O no N 24 . 5157 AAR 25 . SING C NT no N 25 . 5157 AAR 26 . SING NT HNT1 no N 26 . 5157 AAR 27 . SING NT HNT2 no N 27 . 5157 AAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5157 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'antifreeze protein type 1 mutant' . . . 1 $VVVV2KE . . 11 . . mM . . . . 5157 1 2 NaCl . . . . . . . 100 . . mM . . . . 5157 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5157 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'antifreeze protein type 1 mutant' . . . 1 $VVVV2KE . . 2 . . mM . . . . 5157 2 2 NaCl . . . . . . . 100 . . mM . . . . 5157 2 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 5157 _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 pH 4.9 0.2 n/a 5157 1 temperature 288 1 K 5157 1 'ionic strength' 0.1 0.02 M 5157 1 stop_ save_ save_ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_2 _Sample_condition_list.Entry_ID 5157 _Sample_condition_list.ID 2 _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 pH 7.0 0.2 n/a 5157 2 temperature 283 1 K 5157 2 'ionic strength' 0.1 0.02 M 5157 2 stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 5157 _Software.ID 1 _Software.Name PROSA _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra processing' 5157 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5157 _Software.ID 2 _Software.Name XEASY _Software.Version 2.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral analysis' 5157 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5157 _Software.ID 3 _Software.Name DYANA _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 5157 3 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 5157 _Software.ID 4 _Software.Name OPAL _Software.Version 2.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure refinement' 5157 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5157 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5157 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5157 _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 DMX . 600 . . . 5157 1 2 NMR_spectrometer_2 Varian Unity-INOVA . 800 . . . 5157 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 5157 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5157 1 2 '2D ROESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5157 1 3 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5157 1 4 '2D DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5157 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5157 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5157 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5157 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D ROESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5157 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5157 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5157 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O protons . . . . ppm 0.00 internal direct 1.0 internal cylindrical . . . . . . . 5157 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5157 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 5157 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.176 0.01 . 1 . . . . . . . . 5157 1 2 . 1 1 1 1 ASP HB2 H 1 2.854 0.01 . 2 . . . . . . . . 5157 1 3 . 1 1 1 1 ASP HB3 H 1 3.024 0.01 . 2 . . . . . . . . 5157 1 4 . 1 1 2 2 VAL H H 1 8.455 0.01 . 1 . . . . . . . . 5157 1 5 . 1 1 2 2 VAL HA H 1 3.912 0.01 . 1 . . . . . . . . 5157 1 6 . 1 1 2 2 VAL HB H 1 2.049 0.01 . 1 . . . . . . . . 5157 1 7 . 1 1 2 2 VAL HG11 H 1 0.960 0.01 . 1 . . . . . . . . 5157 1 8 . 1 1 2 2 VAL HG12 H 1 0.960 0.01 . 1 . . . . . . . . 5157 1 9 . 1 1 2 2 VAL HG13 H 1 0.960 0.01 . 1 . . . . . . . . 5157 1 10 . 1 1 2 2 VAL HG21 H 1 1.019 0.01 . 1 . . . . . . . . 5157 1 11 . 1 1 2 2 VAL HG22 H 1 1.019 0.01 . 1 . . . . . . . . 5157 1 12 . 1 1 2 2 VAL HG23 H 1 1.019 0.01 . 1 . . . . . . . . 5157 1 13 . 1 1 3 3 ALA H H 1 8.242 0.01 . 1 . . . . . . . . 5157 1 14 . 1 1 3 3 ALA HA H 1 4.244 0.01 . 1 . . . . . . . . 5157 1 15 . 1 1 3 3 ALA HB1 H 1 1.430 0.01 . 1 . . . . . . . . 5157 1 16 . 1 1 3 3 ALA HB2 H 1 1.430 0.01 . 1 . . . . . . . . 5157 1 17 . 1 1 3 3 ALA HB3 H 1 1.430 0.01 . 1 . . . . . . . . 5157 1 18 . 1 1 4 4 SER H H 1 8.678 0.01 . 1 . . . . . . . . 5157 1 19 . 1 1 4 4 SER HA H 1 4.236 0.01 . 1 . . . . . . . . 5157 1 20 . 1 1 4 4 SER HB2 H 1 3.897 0.01 . 2 . . . . . . . . 5157 1 21 . 1 1 4 4 SER HB3 H 1 4.000 0.01 . 2 . . . . . . . . 5157 1 22 . 1 1 5 5 ASP H H 1 8.456 0.01 . 1 . . . . . . . . 5157 1 23 . 1 1 5 5 ASP HA H 1 4.489 0.01 . 1 . . . . . . . . 5157 1 24 . 1 1 5 5 ASP HB3 H 1 2.673 0.01 . 1 . . . . . . . . 5157 1 25 . 1 1 5 5 ASP HB2 H 1 2.795 0.01 . 1 . . . . . . . . 5157 1 26 . 1 1 6 6 ALA H H 1 8.243 0.01 . 1 . . . . . . . . 5157 1 27 . 1 1 6 6 ALA HA H 1 4.219 0.01 . 1 . . . . . . . . 5157 1 28 . 1 1 6 6 ALA HB1 H 1 1.483 0.01 . 1 . . . . . . . . 5157 1 29 . 1 1 6 6 ALA HB2 H 1 1.483 0.01 . 1 . . . . . . . . 5157 1 30 . 1 1 6 6 ALA HB3 H 1 1.483 0.01 . 1 . . . . . . . . 5157 1 31 . 1 1 7 7 LYS H H 1 8.059 0.01 . 1 . . . . . . . . 5157 1 32 . 1 1 7 7 LYS HA H 1 4.130 0.01 . 1 . . . . . . . . 5157 1 33 . 1 1 7 7 LYS HB2 H 1 1.886 0.01 . 2 . . . . . . . . 5157 1 34 . 1 1 7 7 LYS HB3 H 1 1.922 0.01 . 2 . . . . . . . . 5157 1 35 . 1 1 7 7 LYS HG2 H 1 1.363 0.01 . 2 . . . . . . . . 5157 1 36 . 1 1 7 7 LYS HG3 H 1 1.491 0.01 . 2 . . . . . . . . 5157 1 37 . 1 1 8 8 ALA H H 1 8.037 0.01 . 1 . . . . . . . . 5157 1 38 . 1 1 8 8 ALA HA H 1 4.192 0.01 . 1 . . . . . . . . 5157 1 39 . 1 1 8 8 ALA HB1 H 1 1.496 0.01 . 1 . . . . . . . . 5157 1 40 . 1 1 8 8 ALA HB2 H 1 1.496 0.01 . 1 . . . . . . . . 5157 1 41 . 1 1 8 8 ALA HB3 H 1 1.496 0.01 . 1 . . . . . . . . 5157 1 42 . 1 1 9 9 ALA H H 1 8.146 0.01 . 1 . . . . . . . . 5157 1 43 . 1 1 9 9 ALA HA H 1 4.173 0.01 . 1 . . . . . . . . 5157 1 44 . 1 1 9 9 ALA HB1 H 1 1.481 0.01 . 1 . . . . . . . . 5157 1 45 . 1 1 9 9 ALA HB2 H 1 1.481 0.01 . 1 . . . . . . . . 5157 1 46 . 1 1 9 9 ALA HB3 H 1 1.481 0.01 . 1 . . . . . . . . 5157 1 47 . 1 1 10 10 ALA H H 1 8.006 0.01 . 1 . . . . . . . . 5157 1 48 . 1 1 10 10 ALA HA H 1 4.180 0.01 . 1 . . . . . . . . 5157 1 49 . 1 1 10 10 ALA HB1 H 1 1.520 0.01 . 1 . . . . . . . . 5157 1 50 . 1 1 10 10 ALA HB2 H 1 1.520 0.01 . 1 . . . . . . . . 5157 1 51 . 1 1 10 10 ALA HB3 H 1 1.520 0.01 . 1 . . . . . . . . 5157 1 52 . 1 1 11 11 GLU H H 1 8.302 0.01 . 1 . . . . . . . . 5157 1 53 . 1 1 11 11 GLU HA H 1 4.074 0.01 . 1 . . . . . . . . 5157 1 54 . 1 1 11 11 GLU HB3 H 1 2.028 0.01 . 1 . . . . . . . . 5157 1 55 . 1 1 11 11 GLU HB2 H 1 2.164 0.01 . 1 . . . . . . . . 5157 1 56 . 1 1 11 11 GLU HG2 H 1 2.267 0.01 . 2 . . . . . . . . 5157 1 57 . 1 1 11 11 GLU HG3 H 1 2.500 0.01 . 2 . . . . . . . . 5157 1 58 . 1 1 12 12 LEU H H 1 7.823 0.01 . 1 . . . . . . . . 5157 1 59 . 1 1 12 12 LEU HA H 1 4.263 0.01 . 1 . . . . . . . . 5157 1 60 . 1 1 12 12 LEU HB2 H 1 1.704 0.01 . 1 . . . . . . . . 5157 1 61 . 1 1 12 12 LEU HB3 H 1 1.842 0.01 . 1 . . . . . . . . 5157 1 62 . 1 1 12 12 LEU HG H 1 1.655 0.01 . 1 . . . . . . . . 5157 1 63 . 1 1 12 12 LEU HD11 H 1 0.895 0.01 . 1 . . . . . . . . 5157 1 64 . 1 1 12 12 LEU HD12 H 1 0.895 0.01 . 1 . . . . . . . . 5157 1 65 . 1 1 12 12 LEU HD13 H 1 0.895 0.01 . 1 . . . . . . . . 5157 1 66 . 1 1 12 12 LEU HD21 H 1 0.928 0.01 . 1 . . . . . . . . 5157 1 67 . 1 1 12 12 LEU HD22 H 1 0.928 0.01 . 1 . . . . . . . . 5157 1 68 . 1 1 12 12 LEU HD23 H 1 0.928 0.01 . 1 . . . . . . . . 5157 1 69 . 1 1 13 13 VAL H H 1 7.750 0.01 . 1 . . . . . . . . 5157 1 70 . 1 1 13 13 VAL HA H 1 3.703 0.01 . 1 . . . . . . . . 5157 1 71 . 1 1 13 13 VAL HB H 1 2.142 0.01 . 1 . . . . . . . . 5157 1 72 . 1 1 13 13 VAL HG11 H 1 0.958 0.01 . 1 . . . . . . . . 5157 1 73 . 1 1 13 13 VAL HG12 H 1 0.958 0.01 . 1 . . . . . . . . 5157 1 74 . 1 1 13 13 VAL HG13 H 1 0.958 0.01 . 1 . . . . . . . . 5157 1 75 . 1 1 13 13 VAL HG21 H 1 1.087 0.01 . 1 . . . . . . . . 5157 1 76 . 1 1 13 13 VAL HG22 H 1 1.087 0.01 . 1 . . . . . . . . 5157 1 77 . 1 1 13 13 VAL HG23 H 1 1.087 0.01 . 1 . . . . . . . . 5157 1 78 . 1 1 14 14 ALA H H 1 7.907 0.01 . 1 . . . . . . . . 5157 1 79 . 1 1 14 14 ALA HA H 1 4.215 0.01 . 1 . . . . . . . . 5157 1 80 . 1 1 14 14 ALA HB1 H 1 1.476 0.01 . 1 . . . . . . . . 5157 1 81 . 1 1 14 14 ALA HB2 H 1 1.476 0.01 . 1 . . . . . . . . 5157 1 82 . 1 1 14 14 ALA HB3 H 1 1.476 0.01 . 1 . . . . . . . . 5157 1 83 . 1 1 15 15 ALA H H 1 8.402 0.01 . 1 . . . . . . . . 5157 1 84 . 1 1 15 15 ALA HA H 1 4.175 0.01 . 1 . . . . . . . . 5157 1 85 . 1 1 15 15 ALA HB1 H 1 1.522 0.01 . 1 . . . . . . . . 5157 1 86 . 1 1 15 15 ALA HB2 H 1 1.522 0.01 . 1 . . . . . . . . 5157 1 87 . 1 1 15 15 ALA HB3 H 1 1.522 0.01 . 1 . . . . . . . . 5157 1 88 . 1 1 16 16 ASN H H 1 8.618 0.01 . 1 . . . . . . . . 5157 1 89 . 1 1 16 16 ASN HA H 1 4.547 0.01 . 1 . . . . . . . . 5157 1 90 . 1 1 16 16 ASN HB3 H 1 2.804 0.01 . 1 . . . . . . . . 5157 1 91 . 1 1 16 16 ASN HB2 H 1 2.917 0.01 . 1 . . . . . . . . 5157 1 92 . 1 1 16 16 ASN HD22 H 1 6.877 0.01 . 1 . . . . . . . . 5157 1 93 . 1 1 16 16 ASN HD21 H 1 7.684 0.01 . 1 . . . . . . . . 5157 1 94 . 1 1 17 17 ALA H H 1 8.199 0.01 . 1 . . . . . . . . 5157 1 95 . 1 1 17 17 ALA HA H 1 4.236 0.01 . 1 . . . . . . . . 5157 1 96 . 1 1 17 17 ALA HB1 H 1 1.498 0.01 . 1 . . . . . . . . 5157 1 97 . 1 1 17 17 ALA HB2 H 1 1.498 0.01 . 1 . . . . . . . . 5157 1 98 . 1 1 17 17 ALA HB3 H 1 1.498 0.01 . 1 . . . . . . . . 5157 1 99 . 1 1 18 18 LYS H H 1 8.086 0.01 . 1 . . . . . . . . 5157 1 100 . 1 1 18 18 LYS HA H 1 4.136 0.01 . 1 . . . . . . . . 5157 1 101 . 1 1 18 18 LYS HB2 H 1 1.894 0.01 . 2 . . . . . . . . 5157 1 102 . 1 1 18 18 LYS HB3 H 1 1.919 0.01 . 2 . . . . . . . . 5157 1 103 . 1 1 18 18 LYS HG2 H 1 1.368 0.01 . 2 . . . . . . . . 5157 1 104 . 1 1 18 18 LYS HG3 H 1 1.498 0.01 . 2 . . . . . . . . 5157 1 105 . 1 1 19 19 ALA H H 1 7.994 0.01 . 1 . . . . . . . . 5157 1 106 . 1 1 19 19 ALA HA H 1 4.199 0.01 . 1 . . . . . . . . 5157 1 107 . 1 1 19 19 ALA HB1 H 1 1.489 0.01 . 1 . . . . . . . . 5157 1 108 . 1 1 19 19 ALA HB2 H 1 1.489 0.01 . 1 . . . . . . . . 5157 1 109 . 1 1 19 19 ALA HB3 H 1 1.489 0.01 . 1 . . . . . . . . 5157 1 110 . 1 1 20 20 ALA H H 1 8.144 0.01 . 1 . . . . . . . . 5157 1 111 . 1 1 20 20 ALA HA H 1 4.180 0.01 . 1 . . . . . . . . 5157 1 112 . 1 1 20 20 ALA HB1 H 1 1.495 0.01 . 1 . . . . . . . . 5157 1 113 . 1 1 20 20 ALA HB2 H 1 1.495 0.01 . 1 . . . . . . . . 5157 1 114 . 1 1 20 20 ALA HB3 H 1 1.495 0.01 . 1 . . . . . . . . 5157 1 115 . 1 1 21 21 ALA H H 1 7.981 0.01 . 1 . . . . . . . . 5157 1 116 . 1 1 21 21 ALA HA H 1 4.180 0.01 . 1 . . . . . . . . 5157 1 117 . 1 1 21 21 ALA HB1 H 1 1.525 0.01 . 1 . . . . . . . . 5157 1 118 . 1 1 21 21 ALA HB2 H 1 1.525 0.01 . 1 . . . . . . . . 5157 1 119 . 1 1 21 21 ALA HB3 H 1 1.525 0.01 . 1 . . . . . . . . 5157 1 120 . 1 1 22 22 GLU H H 1 8.303 0.01 . 1 . . . . . . . . 5157 1 121 . 1 1 22 22 GLU HA H 1 4.079 0.01 . 1 . . . . . . . . 5157 1 122 . 1 1 22 22 GLU HB3 H 1 2.023 0.01 . 1 . . . . . . . . 5157 1 123 . 1 1 22 22 GLU HB2 H 1 2.169 0.01 . 1 . . . . . . . . 5157 1 124 . 1 1 22 22 GLU HG2 H 1 2.257 0.01 . 2 . . . . . . . . 5157 1 125 . 1 1 22 22 GLU HG3 H 1 2.511 0.01 . 2 . . . . . . . . 5157 1 126 . 1 1 23 23 LEU H H 1 7.817 0.01 . 1 . . . . . . . . 5157 1 127 . 1 1 23 23 LEU HA H 1 4.265 0.01 . 1 . . . . . . . . 5157 1 128 . 1 1 23 23 LEU HB2 H 1 1.703 0.01 . 1 . . . . . . . . 5157 1 129 . 1 1 23 23 LEU HB3 H 1 1.841 0.01 . 1 . . . . . . . . 5157 1 130 . 1 1 23 23 LEU HG H 1 1.654 0.01 . 1 . . . . . . . . 5157 1 131 . 1 1 23 23 LEU HD11 H 1 0.895 0.01 . 1 . . . . . . . . 5157 1 132 . 1 1 23 23 LEU HD12 H 1 0.895 0.01 . 1 . . . . . . . . 5157 1 133 . 1 1 23 23 LEU HD13 H 1 0.895 0.01 . 1 . . . . . . . . 5157 1 134 . 1 1 23 23 LEU HD21 H 1 0.929 0.01 . 1 . . . . . . . . 5157 1 135 . 1 1 23 23 LEU HD22 H 1 0.929 0.01 . 1 . . . . . . . . 5157 1 136 . 1 1 23 23 LEU HD23 H 1 0.929 0.01 . 1 . . . . . . . . 5157 1 137 . 1 1 24 24 VAL H H 1 7.753 0.01 . 1 . . . . . . . . 5157 1 138 . 1 1 24 24 VAL HA H 1 3.697 0.01 . 1 . . . . . . . . 5157 1 139 . 1 1 24 24 VAL HB H 1 2.144 0.01 . 1 . . . . . . . . 5157 1 140 . 1 1 24 24 VAL HG11 H 1 0.960 0.01 . 1 . . . . . . . . 5157 1 141 . 1 1 24 24 VAL HG12 H 1 0.960 0.01 . 1 . . . . . . . . 5157 1 142 . 1 1 24 24 VAL HG13 H 1 0.960 0.01 . 1 . . . . . . . . 5157 1 143 . 1 1 24 24 VAL HG21 H 1 1.088 0.01 . 1 . . . . . . . . 5157 1 144 . 1 1 24 24 VAL HG22 H 1 1.088 0.01 . 1 . . . . . . . . 5157 1 145 . 1 1 24 24 VAL HG23 H 1 1.088 0.01 . 1 . . . . . . . . 5157 1 146 . 1 1 25 25 ALA H H 1 7.912 0.01 . 1 . . . . . . . . 5157 1 147 . 1 1 25 25 ALA HA H 1 4.218 0.01 . 1 . . . . . . . . 5157 1 148 . 1 1 25 25 ALA HB1 H 1 1.478 0.01 . 1 . . . . . . . . 5157 1 149 . 1 1 25 25 ALA HB2 H 1 1.478 0.01 . 1 . . . . . . . . 5157 1 150 . 1 1 25 25 ALA HB3 H 1 1.478 0.01 . 1 . . . . . . . . 5157 1 151 . 1 1 26 26 ALA H H 1 8.431 0.01 . 1 . . . . . . . . 5157 1 152 . 1 1 26 26 ALA HA H 1 4.181 0.01 . 1 . . . . . . . . 5157 1 153 . 1 1 26 26 ALA HB1 H 1 1.529 0.01 . 1 . . . . . . . . 5157 1 154 . 1 1 26 26 ALA HB2 H 1 1.529 0.01 . 1 . . . . . . . . 5157 1 155 . 1 1 26 26 ALA HB3 H 1 1.529 0.01 . 1 . . . . . . . . 5157 1 156 . 1 1 27 27 ASN H H 1 8.666 0.01 . 1 . . . . . . . . 5157 1 157 . 1 1 27 27 ASN HA H 1 4.551 0.01 . 1 . . . . . . . . 5157 1 158 . 1 1 27 27 ASN HB3 H 1 2.793 0.01 . 1 . . . . . . . . 5157 1 159 . 1 1 27 27 ASN HB2 H 1 2.937 0.01 . 1 . . . . . . . . 5157 1 160 . 1 1 27 27 ASN HD22 H 1 6.873 0.01 . 1 . . . . . . . . 5157 1 161 . 1 1 27 27 ASN HD21 H 1 7.686 0.01 . 1 . . . . . . . . 5157 1 162 . 1 1 28 28 ALA H H 1 8.237 0.01 . 1 . . . . . . . . 5157 1 163 . 1 1 28 28 ALA HA H 1 4.245 0.01 . 1 . . . . . . . . 5157 1 164 . 1 1 28 28 ALA HB1 H 1 1.512 0.01 . 1 . . . . . . . . 5157 1 165 . 1 1 28 28 ALA HB2 H 1 1.512 0.01 . 1 . . . . . . . . 5157 1 166 . 1 1 28 28 ALA HB3 H 1 1.512 0.01 . 1 . . . . . . . . 5157 1 167 . 1 1 29 29 LYS H H 1 8.119 0.01 . 1 . . . . . . . . 5157 1 168 . 1 1 29 29 LYS HA H 1 4.138 0.01 . 1 . . . . . . . . 5157 1 169 . 1 1 29 29 LYS HB2 H 1 1.906 0.01 . 2 . . . . . . . . 5157 1 170 . 1 1 29 29 LYS HB3 H 1 1.944 0.01 . 2 . . . . . . . . 5157 1 171 . 1 1 29 29 LYS HG2 H 1 1.365 0.01 . 2 . . . . . . . . 5157 1 172 . 1 1 29 29 LYS HG3 H 1 1.488 0.01 . 2 . . . . . . . . 5157 1 173 . 1 1 30 30 ALA H H 1 7.995 0.01 . 1 . . . . . . . . 5157 1 174 . 1 1 30 30 ALA HA H 1 4.194 0.01 . 1 . . . . . . . . 5157 1 175 . 1 1 30 30 ALA HB1 H 1 1.507 0.01 . 1 . . . . . . . . 5157 1 176 . 1 1 30 30 ALA HB2 H 1 1.507 0.01 . 1 . . . . . . . . 5157 1 177 . 1 1 30 30 ALA HB3 H 1 1.507 0.01 . 1 . . . . . . . . 5157 1 178 . 1 1 31 31 ALA H H 1 8.131 0.01 . 1 . . . . . . . . 5157 1 179 . 1 1 31 31 ALA HA H 1 4.184 0.01 . 1 . . . . . . . . 5157 1 180 . 1 1 31 31 ALA HB1 H 1 1.467 0.01 . 1 . . . . . . . . 5157 1 181 . 1 1 31 31 ALA HB2 H 1 1.467 0.01 . 1 . . . . . . . . 5157 1 182 . 1 1 31 31 ALA HB3 H 1 1.467 0.01 . 1 . . . . . . . . 5157 1 183 . 1 1 32 32 ALA H H 1 7.941 0.01 . 1 . . . . . . . . 5157 1 184 . 1 1 32 32 ALA HA H 1 4.183 0.01 . 1 . . . . . . . . 5157 1 185 . 1 1 32 32 ALA HB1 H 1 1.495 0.01 . 1 . . . . . . . . 5157 1 186 . 1 1 32 32 ALA HB2 H 1 1.495 0.01 . 1 . . . . . . . . 5157 1 187 . 1 1 32 32 ALA HB3 H 1 1.495 0.01 . 1 . . . . . . . . 5157 1 188 . 1 1 33 33 GLU H H 1 8.204 0.01 . 1 . . . . . . . . 5157 1 189 . 1 1 33 33 GLU HA H 1 4.075 0.01 . 1 . . . . . . . . 5157 1 190 . 1 1 33 33 GLU HB3 H 1 2.007 0.01 . 1 . . . . . . . . 5157 1 191 . 1 1 33 33 GLU HB2 H 1 2.088 0.01 . 1 . . . . . . . . 5157 1 192 . 1 1 33 33 GLU HG2 H 1 2.240 0.01 . 2 . . . . . . . . 5157 1 193 . 1 1 33 33 GLU HG3 H 1 2.458 0.01 . 2 . . . . . . . . 5157 1 194 . 1 1 34 34 ALA H H 1 7.861 0.01 . 1 . . . . . . . . 5157 1 195 . 1 1 34 34 ALA HA H 1 4.147 0.01 . 1 . . . . . . . . 5157 1 196 . 1 1 34 34 ALA HB1 H 1 1.469 0.01 . 1 . . . . . . . . 5157 1 197 . 1 1 34 34 ALA HB2 H 1 1.469 0.01 . 1 . . . . . . . . 5157 1 198 . 1 1 34 34 ALA HB3 H 1 1.469 0.01 . 1 . . . . . . . . 5157 1 199 . 1 1 35 35 VAL H H 1 7.756 0.01 . 1 . . . . . . . . 5157 1 200 . 1 1 35 35 VAL HA H 1 3.821 0.01 . 1 . . . . . . . . 5157 1 201 . 1 1 35 35 VAL HB H 1 2.104 0.01 . 1 . . . . . . . . 5157 1 202 . 1 1 35 35 VAL HG11 H 1 0.928 0.01 . 1 . . . . . . . . 5157 1 203 . 1 1 35 35 VAL HG12 H 1 0.928 0.01 . 1 . . . . . . . . 5157 1 204 . 1 1 35 35 VAL HG13 H 1 0.928 0.01 . 1 . . . . . . . . 5157 1 205 . 1 1 35 35 VAL HG21 H 1 1.031 0.01 . 1 . . . . . . . . 5157 1 206 . 1 1 35 35 VAL HG22 H 1 1.031 0.01 . 1 . . . . . . . . 5157 1 207 . 1 1 35 35 VAL HG23 H 1 1.031 0.01 . 1 . . . . . . . . 5157 1 208 . 1 1 36 36 ALA H H 1 7.925 0.01 . 1 . . . . . . . . 5157 1 209 . 1 1 36 36 ALA HA H 1 4.180 0.01 . 1 . . . . . . . . 5157 1 210 . 1 1 36 36 ALA HB1 H 1 1.434 0.01 . 1 . . . . . . . . 5157 1 211 . 1 1 36 36 ALA HB2 H 1 1.434 0.01 . 1 . . . . . . . . 5157 1 212 . 1 1 36 36 ALA HB3 H 1 1.434 0.01 . 1 . . . . . . . . 5157 1 213 . 1 1 37 37 AAR H H 1 7.896 0.01 . 1 . . . . . . . . 5157 1 214 . 1 1 37 37 AAR HA H 1 4.179 0.01 . 1 . . . . . . . . 5157 1 215 . 1 1 37 37 AAR HB2 H 1 1.840 0.01 . 1 . . . . . . . . 5157 1 216 . 1 1 37 37 AAR HB3 H 1 1.870 0.01 . 1 . . . . . . . . 5157 1 217 . 1 1 37 37 AAR HG2 H 1 1.649 0.01 . 2 . . . . . . . . 5157 1 218 . 1 1 37 37 AAR HG3 H 1 1.744 0.01 . 2 . . . . . . . . 5157 1 219 . 1 1 37 37 AAR HD2 H 1 3.168 0.01 . 2 . . . . . . . . 5157 1 220 . 1 1 37 37 AAR HD3 H 1 3.205 0.01 . 2 . . . . . . . . 5157 1 221 . 1 1 37 37 AAR HE H 1 7.242 0.01 . 1 . . . . . . . . 5157 1 222 . 1 1 37 37 AAR HT1 H 1 7.467 0.01 . 1 . . . . . . . . 5157 1 223 . 1 1 37 37 AAR HT2 H 1 7.406 0.01 . 1 . . . . . . . . 5157 1 stop_ save_