data_34600 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34600 _Entry.Title ; N-terminal C2H2 Zn-finger domain of Clamp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-05 _Entry.Accession_date 2021-02-05 _Entry.Last_release_date 2021-02-09 _Entry.Original_release_date 2021-02-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Mariasina S. S. . . 34600 2 A. Bonchuk A. N. . . 34600 3 E. Tikhonova E. A. . . 34600 4 S. Efimov S. V. . . 34600 5 O. Maksimenko O. G. . . 34600 6 P. Georgiev P. G. . . 34600 7 V. Polshakov V. I. . . 34600 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Dosage Compensation zinc finger' . 34600 'GENE REGULATION' . 34600 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34600 spectral_peak_list 2 34600 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 34600 '15N chemical shifts' 72 34600 '1H chemical shifts' 362 34600 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-07-05 2021-02-05 update BMRB 'update entry citation' 34600 1 . . 2021-12-31 2021-02-05 original author 'original release' 34600 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7NF9 'BMRB Entry Tracking System' 34600 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34600 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35648444 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for interaction between CLAMP and MSL2 proteins involved in the specific recruitment of the dosage compensation complex in Drosophila ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 50 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 6521 _Citation.Page_last 6531 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 E. Tikhonova E. A. . . 34600 1 2 S. Mariasina S. S. . . 34600 1 3 S. Efimov S. V. . . 34600 1 4 V. Polshakov V. I. . . 34600 1 5 O. Maksimenko O. G. . . 34600 1 6 P. Georgiev P. G. . . 34600 1 7 A. Bonchuk A. N. . . 34600 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34600 _Assembly.ID 1 _Assembly.Name 'Chromatin-linked adaptor for MSL proteins, isoform A' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34600 1 2 unit_2 2 $entity_ZN B A no . . . . . . 34600 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 46 46 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34600 1 2 coordination single . 1 . 1 CYS 49 49 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34600 1 3 coordination single . 1 . 1 HIS 62 62 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34600 1 4 coordination single . 1 . 1 HIS 66 66 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34600 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34600 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGSNGMPLNQGAALGIATVD AQGRIQIVNQNKPIAANTIS NISFKCDVCSDMFPHLALLN AHKRMHTDGE ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7412.407 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SD16766p common 34600 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 84 SER . 34600 1 2 85 GLY . 34600 1 3 86 SER . 34600 1 4 87 ASN . 34600 1 5 88 GLY . 34600 1 6 89 MET . 34600 1 7 90 PRO . 34600 1 8 91 LEU . 34600 1 9 92 ASN . 34600 1 10 93 GLN . 34600 1 11 94 GLY . 34600 1 12 95 ALA . 34600 1 13 96 ALA . 34600 1 14 97 LEU . 34600 1 15 98 GLY . 34600 1 16 99 ILE . 34600 1 17 100 ALA . 34600 1 18 101 THR . 34600 1 19 102 VAL . 34600 1 20 103 ASP . 34600 1 21 104 ALA . 34600 1 22 105 GLN . 34600 1 23 106 GLY . 34600 1 24 107 ARG . 34600 1 25 108 ILE . 34600 1 26 109 GLN . 34600 1 27 110 ILE . 34600 1 28 111 VAL . 34600 1 29 112 ASN . 34600 1 30 113 GLN . 34600 1 31 114 ASN . 34600 1 32 115 LYS . 34600 1 33 116 PRO . 34600 1 34 117 ILE . 34600 1 35 118 ALA . 34600 1 36 119 ALA . 34600 1 37 120 ASN . 34600 1 38 121 THR . 34600 1 39 122 ILE . 34600 1 40 123 SER . 34600 1 41 124 ASN . 34600 1 42 125 ILE . 34600 1 43 126 SER . 34600 1 44 127 PHE . 34600 1 45 128 LYS . 34600 1 46 129 CYS . 34600 1 47 130 ASP . 34600 1 48 131 VAL . 34600 1 49 132 CYS . 34600 1 50 133 SER . 34600 1 51 134 ASP . 34600 1 52 135 MET . 34600 1 53 136 PHE . 34600 1 54 137 PRO . 34600 1 55 138 HIS . 34600 1 56 139 LEU . 34600 1 57 140 ALA . 34600 1 58 141 LEU . 34600 1 59 142 LEU . 34600 1 60 143 ASN . 34600 1 61 144 ALA . 34600 1 62 145 HIS . 34600 1 63 146 LYS . 34600 1 64 147 ARG . 34600 1 65 148 MET . 34600 1 66 149 HIS . 34600 1 67 150 THR . 34600 1 68 151 ASP . 34600 1 69 152 GLY . 34600 1 70 153 GLU . 34600 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 . SER 1 1 34600 1 . GLY 2 2 34600 1 . SER 3 3 34600 1 . ASN 4 4 34600 1 . GLY 5 5 34600 1 . MET 6 6 34600 1 . PRO 7 7 34600 1 . LEU 8 8 34600 1 . ASN 9 9 34600 1 . GLN 10 10 34600 1 . GLY 11 11 34600 1 . ALA 12 12 34600 1 . ALA 13 13 34600 1 . LEU 14 14 34600 1 . GLY 15 15 34600 1 . ILE 16 16 34600 1 . ALA 17 17 34600 1 . THR 18 18 34600 1 . VAL 19 19 34600 1 . ASP 20 20 34600 1 . ALA 21 21 34600 1 . GLN 22 22 34600 1 . GLY 23 23 34600 1 . ARG 24 24 34600 1 . ILE 25 25 34600 1 . GLN 26 26 34600 1 . ILE 27 27 34600 1 . VAL 28 28 34600 1 . ASN 29 29 34600 1 . GLN 30 30 34600 1 . ASN 31 31 34600 1 . LYS 32 32 34600 1 . PRO 33 33 34600 1 . ILE 34 34 34600 1 . ALA 35 35 34600 1 . ALA 36 36 34600 1 . ASN 37 37 34600 1 . THR 38 38 34600 1 . ILE 39 39 34600 1 . SER 40 40 34600 1 . ASN 41 41 34600 1 . ILE 42 42 34600 1 . SER 43 43 34600 1 . PHE 44 44 34600 1 . LYS 45 45 34600 1 . CYS 46 46 34600 1 . ASP 47 47 34600 1 . VAL 48 48 34600 1 . CYS 49 49 34600 1 . SER 50 50 34600 1 . ASP 51 51 34600 1 . MET 52 52 34600 1 . PHE 53 53 34600 1 . PRO 54 54 34600 1 . HIS 55 55 34600 1 . LEU 56 56 34600 1 . ALA 57 57 34600 1 . LEU 58 58 34600 1 . LEU 59 59 34600 1 . ASN 60 60 34600 1 . ALA 61 61 34600 1 . HIS 62 62 34600 1 . LYS 63 63 34600 1 . ARG 64 64 34600 1 . MET 65 65 34600 1 . HIS 66 66 34600 1 . THR 67 67 34600 1 . ASP 68 68 34600 1 . GLY 69 69 34600 1 . GLU 70 70 34600 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 34600 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 34600 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 34600 2 ZN 'Three letter code' 34600 2 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 1 ZN $chem_comp_ZN 34600 2 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 34600 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 7227 organism . 'Drosophila melanogaster' 'Fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . 'Clamp, CLAMP, clamp, Dmel\CG1832, CG1832, Dmel_CG1832' . 34600 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 34600 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34600 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 34600 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 34600 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 34600 ZN [Zn++] SMILES CACTVS 3.341 34600 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 34600 ZN [Zn+2] SMILES ACDLabs 10.04 34600 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 34600 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34600 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 34600 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34600 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34600 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34600 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-95% 15N] Clamp[86...153], 20 mM Na2HPO4/HaH2PO4, 50 mM NaCl, 1 mM DTT, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Clamp[86...153] '[U-95% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 34600 1 2 Na2HPO4/HaH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 34600 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34600 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 34600 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34600 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-99% 13C; U-99% 15N] Clamp[86...153], 20 mM Na2HPO4/HaH2PO4, 50 mM NaCl, 1 mM DTT, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Clamp[86...153] '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 34600 2 2 Na2HPO4/HaH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 34600 2 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34600 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 34600 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34600 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-99% 13C; U-99% 15N] Clamp[86...153], 20 mM Na2HPO4/HaH2PO4, 50 mM NaCl, 1 mM DTT, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Clamp[86...153] '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 34600 3 2 Na2HPO4/HaH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 34600 3 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34600 3 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 34600 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34600 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-95% 15N] Clamp[86...153], 20 mM Na2HPO4/HaH2PO4, 50 mM NaCl, 1 mM DTT, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Clamp[86...153] '[U-95% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 34600 4 2 Na2HPO4/HaH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 34600 4 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 34600 4 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 34600 4 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 34600 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 70 . mM 34600 1 pH 6.0 . pH 34600 1 pressure 1 . atm 34600 1 temperature 298 . K 34600 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34600 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34600 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34600 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34600 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version v3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34600 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34600 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34600 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34600 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34600 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34600 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee' . . 34600 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34600 4 'peak picking' . 34600 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34600 _Software.ID 5 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax' . . 34600 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34600 5 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 34600 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34600 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34600 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'AVANCE III' . 700 . . . 34600 1 2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 34600 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 34600 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34600 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34600 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34600 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34600 1 5 '2D 15N HSQC-NOESY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34600 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34600 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34600 1 8 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34600 1 9 '3D HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34600 1 10 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34600 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 34600 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34600 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34600 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34600 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34600 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34600 1 2 '3D 1H-15N NOESY' . . . 34600 1 3 '3D 1H-13C NOESY' . . . 34600 1 4 '3D HCCH-TOCSY' . . . 34600 1 5 '2D 15N HSQC-NOESY' . . . 34600 1 6 '3D 1H-15N TOCSY' . . . 34600 1 7 '3D CBCA(CO)NH' . . . 34600 1 8 '3D HNCACB' . . . 34600 1 9 '3D HN(CA)CO' . . . 34600 1 10 '3D HNCO' . . . 34600 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 ASN HA H 1 4.232 0.00 . . . . . . A 87 ASN HA . 34600 1 2 . 1 . 1 4 4 ASN HB2 H 1 2.821 0.00 . . . . . . A 87 ASN HB2 . 34600 1 3 . 1 . 1 4 4 ASN HB3 H 1 2.871 0.00 . . . . . . A 87 ASN HB3 . 34600 1 4 . 1 . 1 4 4 ASN C C 13 175.628 0.01 . . . . . . A 87 ASN C . 34600 1 5 . 1 . 1 4 4 ASN CA C 13 53.209 0.19 . . . . . . A 87 ASN CA . 34600 1 6 . 1 . 1 4 4 ASN CB C 13 38.744 0.16 . . . . . . A 87 ASN CB . 34600 1 7 . 1 . 1 4 4 ASN N N 15 120.600 0.06 . . . . . . A 87 ASN N . 34600 1 8 . 1 . 1 5 5 GLY H H 1 8.304 0.01 . . . . . . A 88 GLY H . 34600 1 9 . 1 . 1 5 5 GLY C C 13 173.865 0.01 . . . . . . A 88 GLY C . 34600 1 10 . 1 . 1 5 5 GLY CA C 13 45.207 0.13 . . . . . . A 88 GLY CA . 34600 1 11 . 1 . 1 5 5 GLY N N 15 108.818 0.06 . . . . . . A 88 GLY N . 34600 1 12 . 1 . 1 6 6 MET H H 1 8.025 0.01 . . . . . . A 89 MET H . 34600 1 13 . 1 . 1 6 6 MET HA H 1 4.761 0.01 . . . . . . A 89 MET HA . 34600 1 14 . 1 . 1 6 6 MET HB2 H 1 1.940 0.00 . . . . . . A 89 MET HB2 . 34600 1 15 . 1 . 1 6 6 MET HB3 H 1 1.985 0.02 . . . . . . A 89 MET HB3 . 34600 1 16 . 1 . 1 6 6 MET HG2 H 1 2.508 0.02 . . . . . . A 89 MET HG2 . 34600 1 17 . 1 . 1 6 6 MET HG3 H 1 2.579 0.01 . . . . . . A 89 MET HG3 . 34600 1 18 . 1 . 1 6 6 MET C C 13 174.268 0.00 . . . . . . A 89 MET C . 34600 1 19 . 1 . 1 6 6 MET CA C 13 53.345 0.05 . . . . . . A 89 MET CA . 34600 1 20 . 1 . 1 6 6 MET CB C 13 32.505 0.11 . . . . . . A 89 MET CB . 34600 1 21 . 1 . 1 6 6 MET CG C 13 32.062 0.03 . . . . . . A 89 MET CG . 34600 1 22 . 1 . 1 6 6 MET N N 15 120.875 0.06 . . . . . . A 89 MET N . 34600 1 23 . 1 . 1 7 7 PRO HA H 1 4.388 0.00 . . . . . . A 90 PRO HA . 34600 1 24 . 1 . 1 7 7 PRO HB2 H 1 1.837 0.00 . . . . . . A 90 PRO HB2 . 34600 1 25 . 1 . 1 7 7 PRO HB3 H 1 2.241 0.01 . . . . . . A 90 PRO HB3 . 34600 1 26 . 1 . 1 7 7 PRO HG2 H 1 1.971 0.01 . . . . . . A 90 PRO HG2 . 34600 1 27 . 1 . 1 7 7 PRO HG3 H 1 1.971 0.01 . . . . . . A 90 PRO HG3 . 34600 1 28 . 1 . 1 7 7 PRO HD2 H 1 3.614 0.01 . . . . . . A 90 PRO HD2 . 34600 1 29 . 1 . 1 7 7 PRO HD3 H 1 3.809 0.00 . . . . . . A 90 PRO HD3 . 34600 1 30 . 1 . 1 7 7 PRO C C 13 176.834 0.01 . . . . . . A 90 PRO C . 34600 1 31 . 1 . 1 7 7 PRO CA C 13 63.076 0.14 . . . . . . A 90 PRO CA . 34600 1 32 . 1 . 1 7 7 PRO CB C 13 32.111 0.14 . . . . . . A 90 PRO CB . 34600 1 33 . 1 . 1 7 7 PRO CG C 13 27.472 0.08 . . . . . . A 90 PRO CG . 34600 1 34 . 1 . 1 7 7 PRO CD C 13 50.714 0.08 . . . . . . A 90 PRO CD . 34600 1 35 . 1 . 1 8 8 LEU H H 1 8.320 0.00 . . . . . . A 91 LEU H . 34600 1 36 . 1 . 1 8 8 LEU HA H 1 4.241 0.01 . . . . . . A 91 LEU HA . 34600 1 37 . 1 . 1 8 8 LEU C C 13 177.296 0.01 . . . . . . A 91 LEU C . 34600 1 38 . 1 . 1 8 8 LEU CA C 13 55.223 0.08 . . . . . . A 91 LEU CA . 34600 1 39 . 1 . 1 8 8 LEU CB C 13 42.368 0.11 . . . . . . A 91 LEU CB . 34600 1 40 . 1 . 1 8 8 LEU N N 15 122.248 0.06 . . . . . . A 91 LEU N . 34600 1 41 . 1 . 1 9 9 ASN H H 1 8.398 0.01 . . . . . . A 92 ASN H . 34600 1 42 . 1 . 1 9 9 ASN HA H 1 4.633 0.01 . . . . . . A 92 ASN HA . 34600 1 43 . 1 . 1 9 9 ASN HB2 H 1 2.752 0.00 . . . . . . A 92 ASN HB2 . 34600 1 44 . 1 . 1 9 9 ASN HB3 H 1 2.752 0.00 . . . . . . A 92 ASN HB3 . 34600 1 45 . 1 . 1 9 9 ASN C C 13 175.162 0.02 . . . . . . A 92 ASN C . 34600 1 46 . 1 . 1 9 9 ASN CA C 13 53.194 0.16 . . . . . . A 92 ASN CA . 34600 1 47 . 1 . 1 9 9 ASN CB C 13 38.648 0.17 . . . . . . A 92 ASN CB . 34600 1 48 . 1 . 1 9 9 ASN N N 15 119.005 0.13 . . . . . . A 92 ASN N . 34600 1 49 . 1 . 1 10 10 GLN H H 1 8.357 0.01 . . . . . . A 93 GLN H . 34600 1 50 . 1 . 1 10 10 GLN HA H 1 4.275 0.01 . . . . . . A 93 GLN HA . 34600 1 51 . 1 . 1 10 10 GLN HB2 H 1 1.919 0.00 . . . . . . A 93 GLN HB2 . 34600 1 52 . 1 . 1 10 10 GLN HB3 H 1 2.096 0.00 . . . . . . A 93 GLN HB3 . 34600 1 53 . 1 . 1 10 10 GLN HG2 H 1 2.301 0.00 . . . . . . A 93 GLN HG2 . 34600 1 54 . 1 . 1 10 10 GLN HG3 H 1 2.301 0.00 . . . . . . A 93 GLN HG3 . 34600 1 55 . 1 . 1 10 10 GLN C C 13 176.440 0.01 . . . . . . A 93 GLN C . 34600 1 56 . 1 . 1 10 10 GLN CA C 13 56.222 0.16 . . . . . . A 93 GLN CA . 34600 1 57 . 1 . 1 10 10 GLN CB C 13 29.370 0.12 . . . . . . A 93 GLN CB . 34600 1 58 . 1 . 1 10 10 GLN CG C 13 33.919 0.04 . . . . . . A 93 GLN CG . 34600 1 59 . 1 . 1 10 10 GLN N N 15 120.721 0.10 . . . . . . A 93 GLN N . 34600 1 60 . 1 . 1 11 11 GLY H H 1 8.385 0.01 . . . . . . A 94 GLY H . 34600 1 61 . 1 . 1 11 11 GLY HA2 H 1 3.884 0.00 . . . . . . A 94 GLY HA2 . 34600 1 62 . 1 . 1 11 11 GLY HA3 H 1 3.884 0.00 . . . . . . A 94 GLY HA3 . 34600 1 63 . 1 . 1 11 11 GLY C C 13 173.948 0.01 . . . . . . A 94 GLY C . 34600 1 64 . 1 . 1 11 11 GLY CA C 13 45.398 0.00 . . . . . . A 94 GLY CA . 34600 1 65 . 1 . 1 11 11 GLY N N 15 109.675 0.06 . . . . . . A 94 GLY N . 34600 1 66 . 1 . 1 12 12 ALA H H 1 8.035 0.00 . . . . . . A 95 ALA H . 34600 1 67 . 1 . 1 12 12 ALA HA H 1 4.242 0.00 . . . . . . A 95 ALA HA . 34600 1 68 . 1 . 1 12 12 ALA HB1 H 1 1.327 0.01 . . . . . . A 95 ALA HB1 . 34600 1 69 . 1 . 1 12 12 ALA HB2 H 1 1.327 0.01 . . . . . . A 95 ALA HB2 . 34600 1 70 . 1 . 1 12 12 ALA HB3 H 1 1.327 0.01 . . . . . . A 95 ALA HB3 . 34600 1 71 . 1 . 1 12 12 ALA C C 13 177.590 0.01 . . . . . . A 95 ALA C . 34600 1 72 . 1 . 1 12 12 ALA CA C 13 52.393 0.10 . . . . . . A 95 ALA CA . 34600 1 73 . 1 . 1 12 12 ALA CB C 13 19.129 0.09 . . . . . . A 95 ALA CB . 34600 1 74 . 1 . 1 12 12 ALA N N 15 123.791 0.07 . . . . . . A 95 ALA N . 34600 1 75 . 1 . 1 13 13 ALA H H 1 8.171 0.01 . . . . . . A 96 ALA H . 34600 1 76 . 1 . 1 13 13 ALA HA H 1 4.260 0.00 . . . . . . A 96 ALA HA . 34600 1 77 . 1 . 1 13 13 ALA HB1 H 1 1.338 0.01 . . . . . . A 96 ALA HB1 . 34600 1 78 . 1 . 1 13 13 ALA HB2 H 1 1.338 0.01 . . . . . . A 96 ALA HB2 . 34600 1 79 . 1 . 1 13 13 ALA HB3 H 1 1.338 0.01 . . . . . . A 96 ALA HB3 . 34600 1 80 . 1 . 1 13 13 ALA C C 13 177.649 0.02 . . . . . . A 96 ALA C . 34600 1 81 . 1 . 1 13 13 ALA CA C 13 52.396 0.08 . . . . . . A 96 ALA CA . 34600 1 82 . 1 . 1 13 13 ALA CB C 13 18.906 0.10 . . . . . . A 96 ALA CB . 34600 1 83 . 1 . 1 13 13 ALA N N 15 122.975 0.06 . . . . . . A 96 ALA N . 34600 1 84 . 1 . 1 14 14 LEU H H 1 8.084 0.01 . . . . . . A 97 LEU H . 34600 1 85 . 1 . 1 14 14 LEU HA H 1 4.268 0.02 . . . . . . A 97 LEU HA . 34600 1 86 . 1 . 1 14 14 LEU HB2 H 1 1.602 0.01 . . . . . . A 97 LEU HB2 . 34600 1 87 . 1 . 1 14 14 LEU HB3 H 1 1.512 0.01 . . . . . . A 97 LEU HB3 . 34600 1 88 . 1 . 1 14 14 LEU HD11 H 1 0.881 0.00 . . . . . . A 97 LEU HD11 . 34600 1 89 . 1 . 1 14 14 LEU HD12 H 1 0.881 0.00 . . . . . . A 97 LEU HD12 . 34600 1 90 . 1 . 1 14 14 LEU HD13 H 1 0.881 0.00 . . . . . . A 97 LEU HD13 . 34600 1 91 . 1 . 1 14 14 LEU HD21 H 1 0.840 0.01 . . . . . . A 97 LEU HD21 . 34600 1 92 . 1 . 1 14 14 LEU HD22 H 1 0.840 0.01 . . . . . . A 97 LEU HD22 . 34600 1 93 . 1 . 1 14 14 LEU HD23 H 1 0.840 0.01 . . . . . . A 97 LEU HD23 . 34600 1 94 . 1 . 1 14 14 LEU C C 13 177.853 0.02 . . . . . . A 97 LEU C . 34600 1 95 . 1 . 1 14 14 LEU CA C 13 55.246 0.09 . . . . . . A 97 LEU CA . 34600 1 96 . 1 . 1 14 14 LEU CB C 13 42.425 0.11 . . . . . . A 97 LEU CB . 34600 1 97 . 1 . 1 14 14 LEU CD1 C 13 24.360 0.07 . . . . . . A 97 LEU CD1 . 34600 1 98 . 1 . 1 14 14 LEU N N 15 120.962 0.08 . . . . . . A 97 LEU N . 34600 1 99 . 1 . 1 15 15 GLY H H 1 8.238 0.01 . . . . . . A 98 GLY H . 34600 1 100 . 1 . 1 15 15 GLY HA2 H 1 3.884 0.03 . . . . . . A 98 GLY HA2 . 34600 1 101 . 1 . 1 15 15 GLY HA3 H 1 3.884 0.03 . . . . . . A 98 GLY HA3 . 34600 1 102 . 1 . 1 15 15 GLY C C 13 173.820 0.01 . . . . . . A 98 GLY C . 34600 1 103 . 1 . 1 15 15 GLY CA C 13 45.255 0.12 . . . . . . A 98 GLY CA . 34600 1 104 . 1 . 1 15 15 GLY N N 15 109.176 0.06 . . . . . . A 98 GLY N . 34600 1 105 . 1 . 1 16 16 ILE H H 1 7.886 0.01 . . . . . . A 99 ILE H . 34600 1 106 . 1 . 1 16 16 ILE HA H 1 4.155 0.00 . . . . . . A 99 ILE HA . 34600 1 107 . 1 . 1 16 16 ILE HB H 1 1.792 0.02 . . . . . . A 99 ILE HB . 34600 1 108 . 1 . 1 16 16 ILE C C 13 175.775 0.01 . . . . . . A 99 ILE C . 34600 1 109 . 1 . 1 16 16 ILE CA C 13 60.795 0.15 . . . . . . A 99 ILE CA . 34600 1 110 . 1 . 1 16 16 ILE CB C 13 38.913 0.18 . . . . . . A 99 ILE CB . 34600 1 111 . 1 . 1 16 16 ILE N N 15 119.735 0.07 . . . . . . A 99 ILE N . 34600 1 112 . 1 . 1 17 17 ALA H H 1 8.348 0.00 . . . . . . A 100 ALA H . 34600 1 113 . 1 . 1 17 17 ALA HA H 1 4.469 0.01 . . . . . . A 100 ALA HA . 34600 1 114 . 1 . 1 17 17 ALA HB1 H 1 1.323 0.01 . . . . . . A 100 ALA HB1 . 34600 1 115 . 1 . 1 17 17 ALA HB2 H 1 1.323 0.01 . . . . . . A 100 ALA HB2 . 34600 1 116 . 1 . 1 17 17 ALA HB3 H 1 1.323 0.01 . . . . . . A 100 ALA HB3 . 34600 1 117 . 1 . 1 17 17 ALA C C 13 177.569 0.01 . . . . . . A 100 ALA C . 34600 1 118 . 1 . 1 17 17 ALA CA C 13 52.150 0.09 . . . . . . A 100 ALA CA . 34600 1 119 . 1 . 1 17 17 ALA CB C 13 19.378 0.08 . . . . . . A 100 ALA CB . 34600 1 120 . 1 . 1 17 17 ALA N N 15 128.068 0.16 . . . . . . A 100 ALA N . 34600 1 121 . 1 . 1 18 18 THR H H 1 8.206 0.00 . . . . . . A 101 THR H . 34600 1 122 . 1 . 1 18 18 THR HA H 1 4.347 0.00 . . . . . . A 101 THR HA . 34600 1 123 . 1 . 1 18 18 THR HB H 1 4.152 0.01 . . . . . . A 101 THR HB . 34600 1 124 . 1 . 1 18 18 THR HG21 H 1 1.146 0.01 . . . . . . A 101 THR HG21 . 34600 1 125 . 1 . 1 18 18 THR HG22 H 1 1.146 0.01 . . . . . . A 101 THR HG22 . 34600 1 126 . 1 . 1 18 18 THR HG23 H 1 1.146 0.01 . . . . . . A 101 THR HG23 . 34600 1 127 . 1 . 1 18 18 THR C C 13 174.185 0.00 . . . . . . A 101 THR C . 34600 1 128 . 1 . 1 18 18 THR CA C 13 61.552 0.00 . . . . . . A 101 THR CA . 34600 1 129 . 1 . 1 18 18 THR CB C 13 70.132 0.19 . . . . . . A 101 THR CB . 34600 1 130 . 1 . 1 18 18 THR CG2 C 13 21.603 0.08 . . . . . . A 101 THR CG2 . 34600 1 131 . 1 . 1 18 18 THR N N 15 114.568 0.06 . . . . . . A 101 THR N . 34600 1 132 . 1 . 1 19 19 VAL H H 1 8.095 0.00 . . . . . . A 102 VAL H . 34600 1 133 . 1 . 1 19 19 VAL HA H 1 4.335 0.00 . . . . . . A 102 VAL HA . 34600 1 134 . 1 . 1 19 19 VAL HB H 1 1.958 0.01 . . . . . . A 102 VAL HB . 34600 1 135 . 1 . 1 19 19 VAL HG11 H 1 0.853 0.00 . . . . . . A 102 VAL HG11 . 34600 1 136 . 1 . 1 19 19 VAL HG12 H 1 0.853 0.00 . . . . . . A 102 VAL HG12 . 34600 1 137 . 1 . 1 19 19 VAL HG13 H 1 0.853 0.00 . . . . . . A 102 VAL HG13 . 34600 1 138 . 1 . 1 19 19 VAL C C 13 175.992 0.01 . . . . . . A 102 VAL C . 34600 1 139 . 1 . 1 19 19 VAL CA C 13 61.445 0.09 . . . . . . A 102 VAL CA . 34600 1 140 . 1 . 1 19 19 VAL CB C 13 33.212 0.18 . . . . . . A 102 VAL CB . 34600 1 141 . 1 . 1 19 19 VAL N N 15 121.113 0.02 . . . . . . A 102 VAL N . 34600 1 142 . 1 . 1 20 20 ASP H H 1 8.395 0.01 . . . . . . A 103 ASP H . 34600 1 143 . 1 . 1 20 20 ASP HA H 1 4.578 0.00 . . . . . . A 103 ASP HA . 34600 1 144 . 1 . 1 20 20 ASP HB2 H 1 2.881 0.02 . . . . . . A 103 ASP HB2 . 34600 1 145 . 1 . 1 20 20 ASP HB3 H 1 2.644 0.01 . . . . . . A 103 ASP HB3 . 34600 1 146 . 1 . 1 20 20 ASP C C 13 177.036 0.00 . . . . . . A 103 ASP C . 34600 1 147 . 1 . 1 20 20 ASP CA C 13 53.514 0.09 . . . . . . A 103 ASP CA . 34600 1 148 . 1 . 1 20 20 ASP CB C 13 41.382 0.11 . . . . . . A 103 ASP CB . 34600 1 149 . 1 . 1 20 20 ASP N N 15 124.280 0.06 . . . . . . A 103 ASP N . 34600 1 150 . 1 . 1 21 21 ALA H H 1 8.257 0.01 . . . . . . A 104 ALA H . 34600 1 151 . 1 . 1 21 21 ALA HA H 1 4.145 0.01 . . . . . . A 104 ALA HA . 34600 1 152 . 1 . 1 21 21 ALA HB1 H 1 1.379 0.00 . . . . . . A 104 ALA HB1 . 34600 1 153 . 1 . 1 21 21 ALA HB2 H 1 1.379 0.00 . . . . . . A 104 ALA HB2 . 34600 1 154 . 1 . 1 21 21 ALA HB3 H 1 1.379 0.00 . . . . . . A 104 ALA HB3 . 34600 1 155 . 1 . 1 21 21 ALA C C 13 178.409 0.01 . . . . . . A 104 ALA C . 34600 1 156 . 1 . 1 21 21 ALA CA C 13 53.604 0.10 . . . . . . A 104 ALA CA . 34600 1 157 . 1 . 1 21 21 ALA CB C 13 18.658 0.06 . . . . . . A 104 ALA CB . 34600 1 158 . 1 . 1 21 21 ALA N N 15 122.751 0.06 . . . . . . A 104 ALA N . 34600 1 159 . 1 . 1 22 22 GLN H H 1 8.199 0.01 . . . . . . A 105 GLN H . 34600 1 160 . 1 . 1 22 22 GLN HA H 1 4.270 0.00 . . . . . . A 105 GLN HA . 34600 1 161 . 1 . 1 22 22 GLN HB2 H 1 2.172 0.01 . . . . . . A 105 GLN HB2 . 34600 1 162 . 1 . 1 22 22 GLN HB3 H 1 2.172 0.01 . . . . . . A 105 GLN HB3 . 34600 1 163 . 1 . 1 22 22 GLN HG2 H 1 2.022 0.01 . . . . . . A 105 GLN HG2 . 34600 1 164 . 1 . 1 22 22 GLN HG3 H 1 2.314 0.01 . . . . . . A 105 GLN HG3 . 34600 1 165 . 1 . 1 22 22 GLN C C 13 176.606 0.01 . . . . . . A 105 GLN C . 34600 1 166 . 1 . 1 22 22 GLN CA C 13 56.028 0.18 . . . . . . A 105 GLN CA . 34600 1 167 . 1 . 1 22 22 GLN CB C 13 28.966 0.11 . . . . . . A 105 GLN CB . 34600 1 168 . 1 . 1 22 22 GLN N N 15 117.076 0.07 . . . . . . A 105 GLN N . 34600 1 169 . 1 . 1 23 23 GLY H H 1 8.193 0.02 . . . . . . A 106 GLY H . 34600 1 170 . 1 . 1 23 23 GLY HA2 H 1 3.904 0.00 . . . . . . A 106 GLY HA2 . 34600 1 171 . 1 . 1 23 23 GLY HA3 H 1 3.904 0.00 . . . . . . A 106 GLY HA3 . 34600 1 172 . 1 . 1 23 23 GLY C C 13 174.245 0.02 . . . . . . A 106 GLY C . 34600 1 173 . 1 . 1 23 23 GLY CA C 13 45.492 0.10 . . . . . . A 106 GLY CA . 34600 1 174 . 1 . 1 23 23 GLY N N 15 108.857 0.09 . . . . . . A 106 GLY N . 34600 1 175 . 1 . 1 24 24 ARG H H 1 8.189 0.01 . . . . . . A 107 ARG H . 34600 1 176 . 1 . 1 24 24 ARG HA H 1 4.301 0.00 . . . . . . A 107 ARG HA . 34600 1 177 . 1 . 1 24 24 ARG HB2 H 1 1.775 0.01 . . . . . . A 107 ARG HB2 . 34600 1 178 . 1 . 1 24 24 ARG HB3 H 1 1.775 0.01 . . . . . . A 107 ARG HB3 . 34600 1 179 . 1 . 1 24 24 ARG HG2 H 1 1.573 0.00 . . . . . . A 107 ARG HG2 . 34600 1 180 . 1 . 1 24 24 ARG HG3 H 1 1.573 0.00 . . . . . . A 107 ARG HG3 . 34600 1 181 . 1 . 1 24 24 ARG HD2 H 1 3.137 0.01 . . . . . . A 107 ARG HD2 . 34600 1 182 . 1 . 1 24 24 ARG HD3 H 1 3.137 0.01 . . . . . . A 107 ARG HD3 . 34600 1 183 . 1 . 1 24 24 ARG HE H 1 7.378 0.00 . . . . . . A 107 ARG HE . 34600 1 184 . 1 . 1 24 24 ARG C C 13 176.288 0.01 . . . . . . A 107 ARG C . 34600 1 185 . 1 . 1 24 24 ARG CA C 13 55.987 0.12 . . . . . . A 107 ARG CA . 34600 1 186 . 1 . 1 24 24 ARG CB C 13 30.638 0.13 . . . . . . A 107 ARG CB . 34600 1 187 . 1 . 1 24 24 ARG CG C 13 27.220 0.05 . . . . . . A 107 ARG CG . 34600 1 188 . 1 . 1 24 24 ARG CD C 13 43.308 0.11 . . . . . . A 107 ARG CD . 34600 1 189 . 1 . 1 24 24 ARG N N 15 121.008 0.08 . . . . . . A 107 ARG N . 34600 1 190 . 1 . 1 24 24 ARG NE N 15 87.584 0.03 . . . . . . A 107 ARG NE . 34600 1 191 . 1 . 1 25 25 ILE H H 1 8.181 0.00 . . . . . . A 108 ILE H . 34600 1 192 . 1 . 1 25 25 ILE HA H 1 4.162 0.00 . . . . . . A 108 ILE HA . 34600 1 193 . 1 . 1 25 25 ILE HB H 1 1.757 0.00 . . . . . . A 108 ILE HB . 34600 1 194 . 1 . 1 25 25 ILE HG13 H 1 1.481 0.00 . . . . . . A 108 ILE HG13 . 34600 1 195 . 1 . 1 25 25 ILE C C 13 176.166 0.01 . . . . . . A 108 ILE C . 34600 1 196 . 1 . 1 25 25 ILE CA C 13 61.237 0.15 . . . . . . A 108 ILE CA . 34600 1 197 . 1 . 1 25 25 ILE CB C 13 38.466 0.18 . . . . . . A 108 ILE CB . 34600 1 198 . 1 . 1 25 25 ILE N N 15 122.519 0.05 . . . . . . A 108 ILE N . 34600 1 199 . 1 . 1 26 26 GLN H H 1 8.463 0.00 . . . . . . A 109 GLN H . 34600 1 200 . 1 . 1 26 26 GLN HA H 1 4.370 0.01 . . . . . . A 109 GLN HA . 34600 1 201 . 1 . 1 26 26 GLN C C 13 175.330 0.01 . . . . . . A 109 GLN C . 34600 1 202 . 1 . 1 26 26 GLN CA C 13 55.170 0.08 . . . . . . A 109 GLN CA . 34600 1 203 . 1 . 1 26 26 GLN CB C 13 29.834 0.16 . . . . . . A 109 GLN CB . 34600 1 204 . 1 . 1 26 26 GLN N N 15 125.536 0.06 . . . . . . A 109 GLN N . 34600 1 205 . 1 . 1 27 27 ILE H H 1 8.272 0.00 . . . . . . A 110 ILE H . 34600 1 206 . 1 . 1 27 27 ILE HA H 1 4.179 0.01 . . . . . . A 110 ILE HA . 34600 1 207 . 1 . 1 27 27 ILE HB H 1 1.784 0.01 . . . . . . A 110 ILE HB . 34600 1 208 . 1 . 1 27 27 ILE C C 13 176.257 0.02 . . . . . . A 110 ILE C . 34600 1 209 . 1 . 1 27 27 ILE CA C 13 60.973 0.17 . . . . . . A 110 ILE CA . 34600 1 210 . 1 . 1 27 27 ILE CB C 13 38.306 0.16 . . . . . . A 110 ILE CB . 34600 1 211 . 1 . 1 27 27 ILE N N 15 123.627 0.06 . . . . . . A 110 ILE N . 34600 1 212 . 1 . 1 28 28 VAL H H 1 8.259 0.00 . . . . . . A 111 VAL H . 34600 1 213 . 1 . 1 28 28 VAL HA H 1 4.079 0.01 . . . . . . A 111 VAL HA . 34600 1 214 . 1 . 1 28 28 VAL HB H 1 1.991 0.01 . . . . . . A 111 VAL HB . 34600 1 215 . 1 . 1 28 28 VAL HG11 H 1 0.860 0.00 . . . . . . A 111 VAL HG11 . 34600 1 216 . 1 . 1 28 28 VAL HG12 H 1 0.860 0.00 . . . . . . A 111 VAL HG12 . 34600 1 217 . 1 . 1 28 28 VAL HG13 H 1 0.860 0.00 . . . . . . A 111 VAL HG13 . 34600 1 218 . 1 . 1 28 28 VAL C C 13 175.709 0.01 . . . . . . A 111 VAL C . 34600 1 219 . 1 . 1 28 28 VAL CA C 13 62.134 0.12 . . . . . . A 111 VAL CA . 34600 1 220 . 1 . 1 28 28 VAL CB C 13 32.858 0.12 . . . . . . A 111 VAL CB . 34600 1 221 . 1 . 1 28 28 VAL CG1 C 13 20.906 0.06 . . . . . . A 111 VAL CG1 . 34600 1 222 . 1 . 1 28 28 VAL N N 15 124.878 0.06 . . . . . . A 111 VAL N . 34600 1 223 . 1 . 1 29 29 ASN H H 1 8.500 0.01 . . . . . . A 112 ASN H . 34600 1 224 . 1 . 1 29 29 ASN HA H 1 4.656 0.00 . . . . . . A 112 ASN HA . 34600 1 225 . 1 . 1 29 29 ASN HB2 H 1 2.697 0.00 . . . . . . A 112 ASN HB2 . 34600 1 226 . 1 . 1 29 29 ASN HB3 H 1 2.792 0.00 . . . . . . A 112 ASN HB3 . 34600 1 227 . 1 . 1 29 29 ASN C C 13 175.132 0.01 . . . . . . A 112 ASN C . 34600 1 228 . 1 . 1 29 29 ASN CA C 13 53.196 0.16 . . . . . . A 112 ASN CA . 34600 1 229 . 1 . 1 29 29 ASN CB C 13 38.799 0.13 . . . . . . A 112 ASN CB . 34600 1 230 . 1 . 1 29 29 ASN N N 15 122.715 0.06 . . . . . . A 112 ASN N . 34600 1 231 . 1 . 1 30 30 GLN H H 1 8.413 0.00 . . . . . . A 113 GLN H . 34600 1 232 . 1 . 1 30 30 GLN HA H 1 4.250 0.00 . . . . . . A 113 GLN HA . 34600 1 233 . 1 . 1 30 30 GLN C C 13 175.607 0.00 . . . . . . A 113 GLN C . 34600 1 234 . 1 . 1 30 30 GLN CA C 13 55.936 0.13 . . . . . . A 113 GLN CA . 34600 1 235 . 1 . 1 30 30 GLN CB C 13 29.339 0.14 . . . . . . A 113 GLN CB . 34600 1 236 . 1 . 1 30 30 GLN N N 15 121.078 0.06 . . . . . . A 113 GLN N . 34600 1 237 . 1 . 1 31 31 ASN H H 1 8.405 0.01 . . . . . . A 114 ASN H . 34600 1 238 . 1 . 1 31 31 ASN HA H 1 4.618 0.00 . . . . . . A 114 ASN HA . 34600 1 239 . 1 . 1 31 31 ASN C C 13 174.630 0.03 . . . . . . A 114 ASN C . 34600 1 240 . 1 . 1 31 31 ASN CA C 13 53.172 0.15 . . . . . . A 114 ASN CA . 34600 1 241 . 1 . 1 31 31 ASN CB C 13 38.559 0.00 . . . . . . A 114 ASN CB . 34600 1 242 . 1 . 1 31 31 ASN N N 15 119.415 0.07 . . . . . . A 114 ASN N . 34600 1 243 . 1 . 1 32 32 LYS H H 1 8.085 0.01 . . . . . . A 115 LYS H . 34600 1 244 . 1 . 1 32 32 LYS HA H 1 4.555 0.00 . . . . . . A 115 LYS HA . 34600 1 245 . 1 . 1 32 32 LYS HB2 H 1 1.655 0.01 . . . . . . A 115 LYS HB2 . 34600 1 246 . 1 . 1 32 32 LYS HB3 H 1 1.776 0.01 . . . . . . A 115 LYS HB3 . 34600 1 247 . 1 . 1 32 32 LYS HG2 H 1 1.385 0.00 . . . . . . A 115 LYS HG2 . 34600 1 248 . 1 . 1 32 32 LYS HG3 H 1 1.419 0.01 . . . . . . A 115 LYS HG3 . 34600 1 249 . 1 . 1 32 32 LYS HD2 H 1 1.646 0.00 . . . . . . A 115 LYS HD2 . 34600 1 250 . 1 . 1 32 32 LYS HD3 H 1 1.646 0.00 . . . . . . A 115 LYS HD3 . 34600 1 251 . 1 . 1 32 32 LYS HE2 H 1 2.949 0.00 . . . . . . A 115 LYS HE2 . 34600 1 252 . 1 . 1 32 32 LYS HE3 H 1 2.949 0.00 . . . . . . A 115 LYS HE3 . 34600 1 253 . 1 . 1 32 32 LYS C C 13 174.198 0.00 . . . . . . A 115 LYS C . 34600 1 254 . 1 . 1 32 32 LYS CA C 13 54.237 0.06 . . . . . . A 115 LYS CA . 34600 1 255 . 1 . 1 32 32 LYS CB C 13 32.680 0.10 . . . . . . A 115 LYS CB . 34600 1 256 . 1 . 1 32 32 LYS CG C 13 24.597 0.05 . . . . . . A 115 LYS CG . 34600 1 257 . 1 . 1 32 32 LYS CD C 13 29.182 0.07 . . . . . . A 115 LYS CD . 34600 1 258 . 1 . 1 32 32 LYS CE C 13 42.014 0.02 . . . . . . A 115 LYS CE . 34600 1 259 . 1 . 1 32 32 LYS N N 15 122.566 0.05 . . . . . . A 115 LYS N . 34600 1 260 . 1 . 1 33 33 PRO HD2 H 1 3.592 0.00 . . . . . . A 116 PRO HD2 . 34600 1 261 . 1 . 1 33 33 PRO HD3 H 1 3.766 0.01 . . . . . . A 116 PRO HD3 . 34600 1 262 . 1 . 1 33 33 PRO C C 13 176.793 0.01 . . . . . . A 116 PRO C . 34600 1 263 . 1 . 1 33 33 PRO CA C 13 62.847 0.12 . . . . . . A 116 PRO CA . 34600 1 264 . 1 . 1 33 33 PRO CB C 13 31.935 0.19 . . . . . . A 116 PRO CB . 34600 1 265 . 1 . 1 33 33 PRO CD C 13 50.660 0.06 . . . . . . A 116 PRO CD . 34600 1 266 . 1 . 1 34 34 ILE H H 1 8.190 0.01 . . . . . . A 117 ILE H . 34600 1 267 . 1 . 1 34 34 ILE HA H 1 4.057 0.00 . . . . . . A 117 ILE HA . 34600 1 268 . 1 . 1 34 34 ILE C C 13 176.100 0.03 . . . . . . A 117 ILE C . 34600 1 269 . 1 . 1 34 34 ILE CA C 13 60.976 0.17 . . . . . . A 117 ILE CA . 34600 1 270 . 1 . 1 34 34 ILE CB C 13 38.754 0.16 . . . . . . A 117 ILE CB . 34600 1 271 . 1 . 1 34 34 ILE N N 15 121.376 0.10 . . . . . . A 117 ILE N . 34600 1 272 . 1 . 1 35 35 ALA H H 1 8.301 0.01 . . . . . . A 118 ALA H . 34600 1 273 . 1 . 1 35 35 ALA HA H 1 4.265 0.01 . . . . . . A 118 ALA HA . 34600 1 274 . 1 . 1 35 35 ALA HB1 H 1 1.333 0.00 . . . . . . A 118 ALA HB1 . 34600 1 275 . 1 . 1 35 35 ALA HB2 H 1 1.333 0.00 . . . . . . A 118 ALA HB2 . 34600 1 276 . 1 . 1 35 35 ALA HB3 H 1 1.333 0.00 . . . . . . A 118 ALA HB3 . 34600 1 277 . 1 . 1 35 35 ALA C C 13 177.329 0.01 . . . . . . A 118 ALA C . 34600 1 278 . 1 . 1 35 35 ALA CA C 13 52.148 0.09 . . . . . . A 118 ALA CA . 34600 1 279 . 1 . 1 35 35 ALA CB C 13 19.113 0.09 . . . . . . A 118 ALA CB . 34600 1 280 . 1 . 1 35 35 ALA N N 15 128.411 0.06 . . . . . . A 118 ALA N . 34600 1 281 . 1 . 1 36 36 ALA H H 1 8.259 0.01 . . . . . . A 119 ALA H . 34600 1 282 . 1 . 1 36 36 ALA HA H 1 4.195 0.00 . . . . . . A 119 ALA HA . 34600 1 283 . 1 . 1 36 36 ALA HB1 H 1 1.344 0.01 . . . . . . A 119 ALA HB1 . 34600 1 284 . 1 . 1 36 36 ALA HB2 H 1 1.344 0.01 . . . . . . A 119 ALA HB2 . 34600 1 285 . 1 . 1 36 36 ALA HB3 H 1 1.344 0.01 . . . . . . A 119 ALA HB3 . 34600 1 286 . 1 . 1 36 36 ALA C C 13 177.507 0.02 . . . . . . A 119 ALA C . 34600 1 287 . 1 . 1 36 36 ALA CA C 13 52.442 0.09 . . . . . . A 119 ALA CA . 34600 1 288 . 1 . 1 36 36 ALA CB C 13 19.080 0.09 . . . . . . A 119 ALA CB . 34600 1 289 . 1 . 1 36 36 ALA N N 15 123.650 0.04 . . . . . . A 119 ALA N . 34600 1 290 . 1 . 1 37 37 ASN H H 1 8.347 0.00 . . . . . . A 120 ASN H . 34600 1 291 . 1 . 1 37 37 ASN HA H 1 4.695 0.00 . . . . . . A 120 ASN HA . 34600 1 292 . 1 . 1 37 37 ASN HB2 H 1 2.772 0.00 . . . . . . A 120 ASN HB2 . 34600 1 293 . 1 . 1 37 37 ASN HB3 H 1 2.772 0.00 . . . . . . A 120 ASN HB3 . 34600 1 294 . 1 . 1 37 37 ASN C C 13 175.356 0.01 . . . . . . A 120 ASN C . 34600 1 295 . 1 . 1 37 37 ASN CA C 13 53.164 0.13 . . . . . . A 120 ASN CA . 34600 1 296 . 1 . 1 37 37 ASN CB C 13 38.635 0.16 . . . . . . A 120 ASN CB . 34600 1 297 . 1 . 1 37 37 ASN N N 15 117.388 0.08 . . . . . . A 120 ASN N . 34600 1 298 . 1 . 1 38 38 THR H H 1 8.012 0.01 . . . . . . A 121 THR H . 34600 1 299 . 1 . 1 38 38 THR HA H 1 4.295 0.00 . . . . . . A 121 THR HA . 34600 1 300 . 1 . 1 38 38 THR HB H 1 4.173 0.00 . . . . . . A 121 THR HB . 34600 1 301 . 1 . 1 38 38 THR HG21 H 1 1.143 0.01 . . . . . . A 121 THR HG21 . 34600 1 302 . 1 . 1 38 38 THR HG22 H 1 1.143 0.01 . . . . . . A 121 THR HG22 . 34600 1 303 . 1 . 1 38 38 THR HG23 H 1 1.143 0.01 . . . . . . A 121 THR HG23 . 34600 1 304 . 1 . 1 38 38 THR C C 13 174.538 0.05 . . . . . . A 121 THR C . 34600 1 305 . 1 . 1 38 38 THR CA C 13 61.909 0.14 . . . . . . A 121 THR CA . 34600 1 306 . 1 . 1 38 38 THR CB C 13 69.697 0.05 . . . . . . A 121 THR CB . 34600 1 307 . 1 . 1 38 38 THR N N 15 114.298 0.07 . . . . . . A 121 THR N . 34600 1 308 . 1 . 1 39 39 ILE H H 1 8.103 0.01 . . . . . . A 122 ILE H . 34600 1 309 . 1 . 1 39 39 ILE HA H 1 4.168 0.00 . . . . . . A 122 ILE HA . 34600 1 310 . 1 . 1 39 39 ILE HB H 1 1.847 0.00 . . . . . . A 122 ILE HB . 34600 1 311 . 1 . 1 39 39 ILE C C 13 176.135 0.01 . . . . . . A 122 ILE C . 34600 1 312 . 1 . 1 39 39 ILE CA C 13 61.135 0.15 . . . . . . A 122 ILE CA . 34600 1 313 . 1 . 1 39 39 ILE CB C 13 38.656 0.24 . . . . . . A 122 ILE CB . 34600 1 314 . 1 . 1 39 39 ILE N N 15 122.968 0.10 . . . . . . A 122 ILE N . 34600 1 315 . 1 . 1 40 40 SER H H 1 8.303 0.00 . . . . . . A 123 SER H . 34600 1 316 . 1 . 1 40 40 SER HA H 1 4.429 0.00 . . . . . . A 123 SER HA . 34600 1 317 . 1 . 1 40 40 SER HB2 H 1 3.708 0.00 . . . . . . A 123 SER HB2 . 34600 1 318 . 1 . 1 40 40 SER HB3 H 1 3.779 0.00 . . . . . . A 123 SER HB3 . 34600 1 319 . 1 . 1 40 40 SER C C 13 174.124 0.00 . . . . . . A 123 SER C . 34600 1 320 . 1 . 1 40 40 SER CA C 13 58.010 0.11 . . . . . . A 123 SER CA . 34600 1 321 . 1 . 1 40 40 SER CB C 13 63.826 0.13 . . . . . . A 123 SER CB . 34600 1 322 . 1 . 1 40 40 SER N N 15 119.532 0.03 . . . . . . A 123 SER N . 34600 1 323 . 1 . 1 41 41 ASN H H 1 8.357 0.01 . . . . . . A 124 ASN H . 34600 1 324 . 1 . 1 41 41 ASN HA H 1 4.683 0.01 . . . . . . A 124 ASN HA . 34600 1 325 . 1 . 1 41 41 ASN HB2 H 1 2.712 0.00 . . . . . . A 124 ASN HB2 . 34600 1 326 . 1 . 1 41 41 ASN HB3 H 1 2.712 0.00 . . . . . . A 124 ASN HB3 . 34600 1 327 . 1 . 1 41 41 ASN C C 13 174.573 0.01 . . . . . . A 124 ASN C . 34600 1 328 . 1 . 1 41 41 ASN CA C 13 53.048 0.00 . . . . . . A 124 ASN CA . 34600 1 329 . 1 . 1 41 41 ASN CB C 13 38.583 0.00 . . . . . . A 124 ASN CB . 34600 1 330 . 1 . 1 41 41 ASN N N 15 121.058 0.04 . . . . . . A 124 ASN N . 34600 1 331 . 1 . 1 42 42 ILE H H 1 7.923 0.01 . . . . . . A 125 ILE H . 34600 1 332 . 1 . 1 42 42 ILE HA H 1 4.092 0.01 . . . . . . A 125 ILE HA . 34600 1 333 . 1 . 1 42 42 ILE HB H 1 1.723 0.01 . . . . . . A 125 ILE HB . 34600 1 334 . 1 . 1 42 42 ILE HG12 H 1 0.988 0.01 . . . . . . A 125 ILE HG12 . 34600 1 335 . 1 . 1 42 42 ILE HG13 H 1 1.284 0.01 . . . . . . A 125 ILE HG13 . 34600 1 336 . 1 . 1 42 42 ILE HG21 H 1 0.642 0.00 . . . . . . A 125 ILE HG21 . 34600 1 337 . 1 . 1 42 42 ILE HG22 H 1 0.642 0.00 . . . . . . A 125 ILE HG22 . 34600 1 338 . 1 . 1 42 42 ILE HG23 H 1 0.642 0.00 . . . . . . A 125 ILE HG23 . 34600 1 339 . 1 . 1 42 42 ILE HD11 H 1 0.769 0.01 . . . . . . A 125 ILE HD11 . 34600 1 340 . 1 . 1 42 42 ILE HD12 H 1 0.769 0.01 . . . . . . A 125 ILE HD12 . 34600 1 341 . 1 . 1 42 42 ILE HD13 H 1 0.769 0.01 . . . . . . A 125 ILE HD13 . 34600 1 342 . 1 . 1 42 42 ILE C C 13 175.039 0.01 . . . . . . A 125 ILE C . 34600 1 343 . 1 . 1 42 42 ILE CA C 13 60.899 0.13 . . . . . . A 125 ILE CA . 34600 1 344 . 1 . 1 42 42 ILE CB C 13 38.811 0.15 . . . . . . A 125 ILE CB . 34600 1 345 . 1 . 1 42 42 ILE CG1 C 13 27.072 0.22 . . . . . . A 125 ILE CG1 . 34600 1 346 . 1 . 1 42 42 ILE CG2 C 13 17.741 0.04 . . . . . . A 125 ILE CG2 . 34600 1 347 . 1 . 1 42 42 ILE CD1 C 13 13.061 0.08 . . . . . . A 125 ILE CD1 . 34600 1 348 . 1 . 1 42 42 ILE N N 15 120.410 0.08 . . . . . . A 125 ILE N . 34600 1 349 . 1 . 1 43 43 SER H H 1 7.691 0.00 . . . . . . A 126 SER H . 34600 1 350 . 1 . 1 43 43 SER HA H 1 4.436 0.00 . . . . . . A 126 SER HA . 34600 1 351 . 1 . 1 43 43 SER HB2 H 1 3.504 0.01 . . . . . . A 126 SER HB2 . 34600 1 352 . 1 . 1 43 43 SER HB3 H 1 3.504 0.01 . . . . . . A 126 SER HB3 . 34600 1 353 . 1 . 1 43 43 SER C C 13 172.520 0.00 . . . . . . A 126 SER C . 34600 1 354 . 1 . 1 43 43 SER CA C 13 57.395 0.13 . . . . . . A 126 SER CA . 34600 1 355 . 1 . 1 43 43 SER CB C 13 64.981 0.10 . . . . . . A 126 SER CB . 34600 1 356 . 1 . 1 43 43 SER N N 15 118.187 0.08 . . . . . . A 126 SER N . 34600 1 357 . 1 . 1 44 44 PHE H H 1 8.766 0.01 . . . . . . A 127 PHE H . 34600 1 358 . 1 . 1 44 44 PHE HA H 1 4.592 0.01 . . . . . . A 127 PHE HA . 34600 1 359 . 1 . 1 44 44 PHE HB2 H 1 3.009 0.02 . . . . . . A 127 PHE HB2 . 34600 1 360 . 1 . 1 44 44 PHE HB3 H 1 2.837 0.01 . . . . . . A 127 PHE HB3 . 34600 1 361 . 1 . 1 44 44 PHE HD1 H 1 7.089 0.01 . . . . . . A 127 PHE HD1 . 34600 1 362 . 1 . 1 44 44 PHE HD2 H 1 7.089 0.01 . . . . . . A 127 PHE HD2 . 34600 1 363 . 1 . 1 44 44 PHE HE1 H 1 7.309 0.01 . . . . . . A 127 PHE HE1 . 34600 1 364 . 1 . 1 44 44 PHE HE2 H 1 7.309 0.01 . . . . . . A 127 PHE HE2 . 34600 1 365 . 1 . 1 44 44 PHE C C 13 174.364 0.02 . . . . . . A 127 PHE C . 34600 1 366 . 1 . 1 44 44 PHE CA C 13 57.439 0.13 . . . . . . A 127 PHE CA . 34600 1 367 . 1 . 1 44 44 PHE CB C 13 40.493 0.17 . . . . . . A 127 PHE CB . 34600 1 368 . 1 . 1 44 44 PHE CD1 C 13 129.086 0.14 . . . . . . A 127 PHE CD1 . 34600 1 369 . 1 . 1 44 44 PHE CE1 C 13 129.212 0.00 . . . . . . A 127 PHE CE1 . 34600 1 370 . 1 . 1 44 44 PHE N N 15 121.577 0.07 . . . . . . A 127 PHE N . 34600 1 371 . 1 . 1 45 45 LYS H H 1 8.640 0.00 . . . . . . A 128 LYS H . 34600 1 372 . 1 . 1 45 45 LYS HA H 1 4.918 0.01 . . . . . . A 128 LYS HA . 34600 1 373 . 1 . 1 45 45 LYS HB2 H 1 1.535 0.01 . . . . . . A 128 LYS HB2 . 34600 1 374 . 1 . 1 45 45 LYS HB3 H 1 1.753 0.01 . . . . . . A 128 LYS HB3 . 34600 1 375 . 1 . 1 45 45 LYS HG2 H 1 1.252 0.01 . . . . . . A 128 LYS HG2 . 34600 1 376 . 1 . 1 45 45 LYS HG3 H 1 1.252 0.01 . . . . . . A 128 LYS HG3 . 34600 1 377 . 1 . 1 45 45 LYS HD2 H 1 1.584 0.01 . . . . . . A 128 LYS HD2 . 34600 1 378 . 1 . 1 45 45 LYS HD3 H 1 1.584 0.01 . . . . . . A 128 LYS HD3 . 34600 1 379 . 1 . 1 45 45 LYS HE2 H 1 2.915 0.01 . . . . . . A 128 LYS HE2 . 34600 1 380 . 1 . 1 45 45 LYS HE3 H 1 2.915 0.01 . . . . . . A 128 LYS HE3 . 34600 1 381 . 1 . 1 45 45 LYS C C 13 175.709 0.00 . . . . . . A 128 LYS C . 34600 1 382 . 1 . 1 45 45 LYS CA C 13 55.228 0.11 . . . . . . A 128 LYS CA . 34600 1 383 . 1 . 1 45 45 LYS CB C 13 35.629 0.11 . . . . . . A 128 LYS CB . 34600 1 384 . 1 . 1 45 45 LYS CG C 13 24.535 0.07 . . . . . . A 128 LYS CG . 34600 1 385 . 1 . 1 45 45 LYS CD C 13 29.554 0.13 . . . . . . A 128 LYS CD . 34600 1 386 . 1 . 1 45 45 LYS CE C 13 41.787 0.01 . . . . . . A 128 LYS CE . 34600 1 387 . 1 . 1 45 45 LYS N N 15 125.333 0.06 . . . . . . A 128 LYS N . 34600 1 388 . 1 . 1 46 46 CYS H H 1 9.111 0.01 . . . . . . A 129 CYS H . 34600 1 389 . 1 . 1 46 46 CYS HA H 1 4.345 0.01 . . . . . . A 129 CYS HA . 34600 1 390 . 1 . 1 46 46 CYS HB2 H 1 3.359 0.01 . . . . . . A 129 CYS HB2 . 34600 1 391 . 1 . 1 46 46 CYS HB3 H 1 2.767 0.01 . . . . . . A 129 CYS HB3 . 34600 1 392 . 1 . 1 46 46 CYS C C 13 175.703 0.01 . . . . . . A 129 CYS C . 34600 1 393 . 1 . 1 46 46 CYS CA C 13 60.797 0.11 . . . . . . A 129 CYS CA . 34600 1 394 . 1 . 1 46 46 CYS CB C 13 29.431 0.11 . . . . . . A 129 CYS CB . 34600 1 395 . 1 . 1 46 46 CYS N N 15 128.229 0.06 . . . . . . A 129 CYS N . 34600 1 396 . 1 . 1 47 47 ASP H H 1 8.978 0.01 . . . . . . A 130 ASP H . 34600 1 397 . 1 . 1 47 47 ASP HA H 1 4.456 0.01 . . . . . . A 130 ASP HA . 34600 1 398 . 1 . 1 47 47 ASP HB2 H 1 2.744 0.01 . . . . . . A 130 ASP HB2 . 34600 1 399 . 1 . 1 47 47 ASP HB3 H 1 2.744 0.01 . . . . . . A 130 ASP HB3 . 34600 1 400 . 1 . 1 47 47 ASP C C 13 175.926 0.01 . . . . . . A 130 ASP C . 34600 1 401 . 1 . 1 47 47 ASP CA C 13 55.488 0.10 . . . . . . A 130 ASP CA . 34600 1 402 . 1 . 1 47 47 ASP CB C 13 39.975 0.12 . . . . . . A 130 ASP CB . 34600 1 403 . 1 . 1 47 47 ASP N N 15 128.928 0.10 . . . . . . A 130 ASP N . 34600 1 404 . 1 . 1 48 48 VAL H H 1 9.115 0.01 . . . . . . A 131 VAL H . 34600 1 405 . 1 . 1 48 48 VAL HA H 1 3.835 0.01 . . . . . . A 131 VAL HA . 34600 1 406 . 1 . 1 48 48 VAL HB H 1 1.262 0.01 . . . . . . A 131 VAL HB . 34600 1 407 . 1 . 1 48 48 VAL HG11 H 1 0.728 0.01 . . . . . . A 131 VAL HG11 . 34600 1 408 . 1 . 1 48 48 VAL HG12 H 1 0.728 0.01 . . . . . . A 131 VAL HG12 . 34600 1 409 . 1 . 1 48 48 VAL HG13 H 1 0.728 0.01 . . . . . . A 131 VAL HG13 . 34600 1 410 . 1 . 1 48 48 VAL HG21 H 1 0.292 0.01 . . . . . . A 131 VAL HG21 . 34600 1 411 . 1 . 1 48 48 VAL HG22 H 1 0.292 0.01 . . . . . . A 131 VAL HG22 . 34600 1 412 . 1 . 1 48 48 VAL HG23 H 1 0.292 0.01 . . . . . . A 131 VAL HG23 . 34600 1 413 . 1 . 1 48 48 VAL C C 13 176.901 0.00 . . . . . . A 131 VAL C . 34600 1 414 . 1 . 1 48 48 VAL CA C 13 64.788 0.09 . . . . . . A 131 VAL CA . 34600 1 415 . 1 . 1 48 48 VAL CB C 13 33.188 0.13 . . . . . . A 131 VAL CB . 34600 1 416 . 1 . 1 48 48 VAL CG1 C 13 21.248 0.13 . . . . . . A 131 VAL CG1 . 34600 1 417 . 1 . 1 48 48 VAL CG2 C 13 20.264 0.06 . . . . . . A 131 VAL CG2 . 34600 1 418 . 1 . 1 48 48 VAL N N 15 123.330 0.08 . . . . . . A 131 VAL N . 34600 1 419 . 1 . 1 49 49 CYS H H 1 8.205 0.01 . . . . . . A 132 CYS H . 34600 1 420 . 1 . 1 49 49 CYS HA H 1 5.104 0.00 . . . . . . A 132 CYS HA . 34600 1 421 . 1 . 1 49 49 CYS HB2 H 1 2.765 0.01 . . . . . . A 132 CYS HB2 . 34600 1 422 . 1 . 1 49 49 CYS HB3 H 1 3.441 0.03 . . . . . . A 132 CYS HB3 . 34600 1 423 . 1 . 1 49 49 CYS C C 13 175.463 0.03 . . . . . . A 132 CYS C . 34600 1 424 . 1 . 1 49 49 CYS CA C 13 58.272 0.10 . . . . . . A 132 CYS CA . 34600 1 425 . 1 . 1 49 49 CYS CB C 13 32.287 0.12 . . . . . . A 132 CYS CB . 34600 1 426 . 1 . 1 49 49 CYS N N 15 118.644 0.07 . . . . . . A 132 CYS N . 34600 1 427 . 1 . 1 50 50 SER H H 1 7.895 0.01 . . . . . . A 133 SER H . 34600 1 428 . 1 . 1 50 50 SER HA H 1 4.270 0.00 . . . . . . A 133 SER HA . 34600 1 429 . 1 . 1 50 50 SER HB2 H 1 3.977 0.00 . . . . . . A 133 SER HB2 . 34600 1 430 . 1 . 1 50 50 SER HB3 H 1 4.265 0.01 . . . . . . A 133 SER HB3 . 34600 1 431 . 1 . 1 50 50 SER C C 13 173.137 0.00 . . . . . . A 133 SER C . 34600 1 432 . 1 . 1 50 50 SER CA C 13 61.002 0.13 . . . . . . A 133 SER CA . 34600 1 433 . 1 . 1 50 50 SER CB C 13 62.184 0.13 . . . . . . A 133 SER CB . 34600 1 434 . 1 . 1 50 50 SER N N 15 113.431 0.06 . . . . . . A 133 SER N . 34600 1 435 . 1 . 1 51 51 ASP H H 1 8.347 0.01 . . . . . . A 134 ASP H . 34600 1 436 . 1 . 1 51 51 ASP HA H 1 4.339 0.01 . . . . . . A 134 ASP HA . 34600 1 437 . 1 . 1 51 51 ASP HB2 H 1 2.037 0.01 . . . . . . A 134 ASP HB2 . 34600 1 438 . 1 . 1 51 51 ASP HB3 H 1 2.336 0.01 . . . . . . A 134 ASP HB3 . 34600 1 439 . 1 . 1 51 51 ASP C C 13 174.210 0.02 . . . . . . A 134 ASP C . 34600 1 440 . 1 . 1 51 51 ASP CA C 13 55.750 0.14 . . . . . . A 134 ASP CA . 34600 1 441 . 1 . 1 51 51 ASP CB C 13 41.069 0.11 . . . . . . A 134 ASP CB . 34600 1 442 . 1 . 1 51 51 ASP N N 15 124.438 0.07 . . . . . . A 134 ASP N . 34600 1 443 . 1 . 1 52 52 MET H H 1 7.745 0.01 . . . . . . A 135 MET H . 34600 1 444 . 1 . 1 52 52 MET HA H 1 5.083 0.01 . . . . . . A 135 MET HA . 34600 1 445 . 1 . 1 52 52 MET HB2 H 1 1.669 0.02 . . . . . . A 135 MET HB2 . 34600 1 446 . 1 . 1 52 52 MET HB3 H 1 1.720 0.01 . . . . . . A 135 MET HB3 . 34600 1 447 . 1 . 1 52 52 MET HG2 H 1 2.433 0.01 . . . . . . A 135 MET HG2 . 34600 1 448 . 1 . 1 52 52 MET HG3 H 1 2.282 0.00 . . . . . . A 135 MET HG3 . 34600 1 449 . 1 . 1 52 52 MET C C 13 175.142 0.02 . . . . . . A 135 MET C . 34600 1 450 . 1 . 1 52 52 MET CA C 13 53.796 0.12 . . . . . . A 135 MET CA . 34600 1 451 . 1 . 1 52 52 MET CB C 13 35.975 0.13 . . . . . . A 135 MET CB . 34600 1 452 . 1 . 1 52 52 MET CG C 13 31.742 0.09 . . . . . . A 135 MET CG . 34600 1 453 . 1 . 1 52 52 MET N N 15 116.688 0.07 . . . . . . A 135 MET N . 34600 1 454 . 1 . 1 53 53 PHE H H 1 8.712 0.01 . . . . . . A 136 PHE H . 34600 1 455 . 1 . 1 53 53 PHE HA H 1 4.832 0.01 . . . . . . A 136 PHE HA . 34600 1 456 . 1 . 1 53 53 PHE HB2 H 1 3.077 0.01 . . . . . . A 136 PHE HB2 . 34600 1 457 . 1 . 1 53 53 PHE HB3 H 1 2.624 0.02 . . . . . . A 136 PHE HB3 . 34600 1 458 . 1 . 1 53 53 PHE HD1 H 1 7.139 0.01 . . . . . . A 136 PHE HD1 . 34600 1 459 . 1 . 1 53 53 PHE HD2 H 1 7.139 0.01 . . . . . . A 136 PHE HD2 . 34600 1 460 . 1 . 1 53 53 PHE HE1 H 1 6.801 0.02 . . . . . . A 136 PHE HE1 . 34600 1 461 . 1 . 1 53 53 PHE HE2 H 1 6.801 0.02 . . . . . . A 136 PHE HE2 . 34600 1 462 . 1 . 1 53 53 PHE HZ H 1 6.291 0.01 . . . . . . A 136 PHE HZ . 34600 1 463 . 1 . 1 53 53 PHE C C 13 175.522 0.00 . . . . . . A 136 PHE C . 34600 1 464 . 1 . 1 53 53 PHE CA C 13 55.786 0.15 . . . . . . A 136 PHE CA . 34600 1 465 . 1 . 1 53 53 PHE CB C 13 43.618 0.09 . . . . . . A 136 PHE CB . 34600 1 466 . 1 . 1 53 53 PHE CD1 C 13 129.534 0.19 . . . . . . A 136 PHE CD1 . 34600 1 467 . 1 . 1 53 53 PHE CE1 C 13 127.381 0.40 . . . . . . A 136 PHE CE1 . 34600 1 468 . 1 . 1 53 53 PHE N N 15 117.353 0.08 . . . . . . A 136 PHE N . 34600 1 469 . 1 . 1 54 54 PRO HA H 1 4.762 0.01 . . . . . . A 137 PRO HA . 34600 1 470 . 1 . 1 54 54 PRO HB2 H 1 2.254 0.01 . . . . . . A 137 PRO HB2 . 34600 1 471 . 1 . 1 54 54 PRO HB3 H 1 1.835 0.01 . . . . . . A 137 PRO HB3 . 34600 1 472 . 1 . 1 54 54 PRO HG2 H 1 1.938 0.00 . . . . . . A 137 PRO HG2 . 34600 1 473 . 1 . 1 54 54 PRO HG3 H 1 2.164 0.01 . . . . . . A 137 PRO HG3 . 34600 1 474 . 1 . 1 54 54 PRO HD2 H 1 3.873 0.02 . . . . . . A 137 PRO HD2 . 34600 1 475 . 1 . 1 54 54 PRO HD3 H 1 3.873 0.02 . . . . . . A 137 PRO HD3 . 34600 1 476 . 1 . 1 54 54 PRO C C 13 175.174 0.00 . . . . . . A 137 PRO C . 34600 1 477 . 1 . 1 54 54 PRO CA C 13 63.720 0.13 . . . . . . A 137 PRO CA . 34600 1 478 . 1 . 1 54 54 PRO CB C 13 32.375 0.19 . . . . . . A 137 PRO CB . 34600 1 479 . 1 . 1 54 54 PRO CG C 13 27.104 0.10 . . . . . . A 137 PRO CG . 34600 1 480 . 1 . 1 54 54 PRO CD C 13 51.092 0.05 . . . . . . A 137 PRO CD . 34600 1 481 . 1 . 1 55 55 HIS H H 1 6.618 0.01 . . . . . . A 138 HIS H . 34600 1 482 . 1 . 1 55 55 HIS HA H 1 4.781 0.02 . . . . . . A 138 HIS HA . 34600 1 483 . 1 . 1 55 55 HIS HB2 H 1 3.166 0.01 . . . . . . A 138 HIS HB2 . 34600 1 484 . 1 . 1 55 55 HIS HB3 H 1 2.804 0.01 . . . . . . A 138 HIS HB3 . 34600 1 485 . 1 . 1 55 55 HIS HD2 H 1 7.070 0.01 . . . . . . A 138 HIS HD2 . 34600 1 486 . 1 . 1 55 55 HIS HE1 H 1 7.838 0.00 . . . . . . A 138 HIS HE1 . 34600 1 487 . 1 . 1 55 55 HIS C C 13 175.281 0.02 . . . . . . A 138 HIS C . 34600 1 488 . 1 . 1 55 55 HIS CA C 13 54.645 0.14 . . . . . . A 138 HIS CA . 34600 1 489 . 1 . 1 55 55 HIS CB C 13 34.671 0.17 . . . . . . A 138 HIS CB . 34600 1 490 . 1 . 1 55 55 HIS CD2 C 13 116.862 0.00 . . . . . . A 138 HIS CD2 . 34600 1 491 . 1 . 1 55 55 HIS N N 15 111.583 0.13 . . . . . . A 138 HIS N . 34600 1 492 . 1 . 1 55 55 HIS ND1 N 15 168.900 0.00 . . . . . . A 138 HIS ND1 . 34600 1 493 . 1 . 1 55 55 HIS NE2 N 15 172.469 0.02 . . . . . . A 138 HIS NE2 . 34600 1 494 . 1 . 1 56 56 LEU H H 1 8.358 0.01 . . . . . . A 139 LEU H . 34600 1 495 . 1 . 1 56 56 LEU HA H 1 3.186 0.01 . . . . . . A 139 LEU HA . 34600 1 496 . 1 . 1 56 56 LEU HB2 H 1 0.859 0.00 . . . . . . A 139 LEU HB2 . 34600 1 497 . 1 . 1 56 56 LEU HB3 H 1 1.320 0.01 . . . . . . A 139 LEU HB3 . 34600 1 498 . 1 . 1 56 56 LEU HG H 1 1.177 0.01 . . . . . . A 139 LEU HG . 34600 1 499 . 1 . 1 56 56 LEU HD11 H 1 0.747 0.01 . . . . . . A 139 LEU HD11 . 34600 1 500 . 1 . 1 56 56 LEU HD12 H 1 0.747 0.01 . . . . . . A 139 LEU HD12 . 34600 1 501 . 1 . 1 56 56 LEU HD13 H 1 0.747 0.01 . . . . . . A 139 LEU HD13 . 34600 1 502 . 1 . 1 56 56 LEU HD21 H 1 0.723 0.00 . . . . . . A 139 LEU HD21 . 34600 1 503 . 1 . 1 56 56 LEU HD22 H 1 0.723 0.00 . . . . . . A 139 LEU HD22 . 34600 1 504 . 1 . 1 56 56 LEU HD23 H 1 0.723 0.00 . . . . . . A 139 LEU HD23 . 34600 1 505 . 1 . 1 56 56 LEU C C 13 178.114 0.01 . . . . . . A 139 LEU C . 34600 1 506 . 1 . 1 56 56 LEU CA C 13 57.802 0.10 . . . . . . A 139 LEU CA . 34600 1 507 . 1 . 1 56 56 LEU CB C 13 41.489 0.09 . . . . . . A 139 LEU CB . 34600 1 508 . 1 . 1 56 56 LEU CG C 13 26.572 0.00 . . . . . . A 139 LEU CG . 34600 1 509 . 1 . 1 56 56 LEU CD1 C 13 23.157 0.05 . . . . . . A 139 LEU CD1 . 34600 1 510 . 1 . 1 56 56 LEU CD2 C 13 25.232 0.07 . . . . . . A 139 LEU CD2 . 34600 1 511 . 1 . 1 56 56 LEU N N 15 128.652 0.06 . . . . . . A 139 LEU N . 34600 1 512 . 1 . 1 57 57 ALA H H 1 9.426 0.01 . . . . . . A 140 ALA H . 34600 1 513 . 1 . 1 57 57 ALA HA H 1 4.727 0.00 . . . . . . A 140 ALA HA . 34600 1 514 . 1 . 1 57 57 ALA HB1 H 1 1.381 0.02 . . . . . . A 140 ALA HB1 . 34600 1 515 . 1 . 1 57 57 ALA HB2 H 1 1.381 0.02 . . . . . . A 140 ALA HB2 . 34600 1 516 . 1 . 1 57 57 ALA HB3 H 1 1.381 0.02 . . . . . . A 140 ALA HB3 . 34600 1 517 . 1 . 1 57 57 ALA C C 13 181.379 0.02 . . . . . . A 140 ALA C . 34600 1 518 . 1 . 1 57 57 ALA CA C 13 55.222 0.07 . . . . . . A 140 ALA CA . 34600 1 519 . 1 . 1 57 57 ALA CB C 13 17.897 0.10 . . . . . . A 140 ALA CB . 34600 1 520 . 1 . 1 57 57 ALA N N 15 120.251 0.06 . . . . . . A 140 ALA N . 34600 1 521 . 1 . 1 58 58 LEU H H 1 6.806 0.01 . . . . . . A 141 LEU H . 34600 1 522 . 1 . 1 58 58 LEU HA H 1 4.065 0.01 . . . . . . A 141 LEU HA . 34600 1 523 . 1 . 1 58 58 LEU HB2 H 1 1.620 0.01 . . . . . . A 141 LEU HB2 . 34600 1 524 . 1 . 1 58 58 LEU HB3 H 1 1.853 0.01 . . . . . . A 141 LEU HB3 . 34600 1 525 . 1 . 1 58 58 LEU HG H 1 1.711 0.01 . . . . . . A 141 LEU HG . 34600 1 526 . 1 . 1 58 58 LEU HD11 H 1 1.137 0.01 . . . . . . A 141 LEU HD11 . 34600 1 527 . 1 . 1 58 58 LEU HD12 H 1 1.137 0.01 . . . . . . A 141 LEU HD12 . 34600 1 528 . 1 . 1 58 58 LEU HD13 H 1 1.137 0.01 . . . . . . A 141 LEU HD13 . 34600 1 529 . 1 . 1 58 58 LEU HD21 H 1 0.925 0.00 . . . . . . A 141 LEU HD21 . 34600 1 530 . 1 . 1 58 58 LEU HD22 H 1 0.925 0.00 . . . . . . A 141 LEU HD22 . 34600 1 531 . 1 . 1 58 58 LEU HD23 H 1 0.925 0.00 . . . . . . A 141 LEU HD23 . 34600 1 532 . 1 . 1 58 58 LEU C C 13 179.280 0.02 . . . . . . A 141 LEU C . 34600 1 533 . 1 . 1 58 58 LEU CA C 13 56.654 0.10 . . . . . . A 141 LEU CA . 34600 1 534 . 1 . 1 58 58 LEU CB C 13 42.051 0.12 . . . . . . A 141 LEU CB . 34600 1 535 . 1 . 1 58 58 LEU CG C 13 27.412 0.09 . . . . . . A 141 LEU CG . 34600 1 536 . 1 . 1 58 58 LEU CD1 C 13 26.287 0.04 . . . . . . A 141 LEU CD1 . 34600 1 537 . 1 . 1 58 58 LEU CD2 C 13 22.388 0.03 . . . . . . A 141 LEU CD2 . 34600 1 538 . 1 . 1 58 58 LEU N N 15 115.750 0.10 . . . . . . A 141 LEU N . 34600 1 539 . 1 . 1 59 59 LEU H H 1 7.031 0.01 . . . . . . A 142 LEU H . 34600 1 540 . 1 . 1 59 59 LEU HA H 1 3.232 0.01 . . . . . . A 142 LEU HA . 34600 1 541 . 1 . 1 59 59 LEU HB2 H 1 1.970 0.01 . . . . . . A 142 LEU HB2 . 34600 1 542 . 1 . 1 59 59 LEU HB3 H 1 1.276 0.01 . . . . . . A 142 LEU HB3 . 34600 1 543 . 1 . 1 59 59 LEU HG H 1 1.500 0.01 . . . . . . A 142 LEU HG . 34600 1 544 . 1 . 1 59 59 LEU HD11 H 1 0.978 0.01 . . . . . . A 142 LEU HD11 . 34600 1 545 . 1 . 1 59 59 LEU HD12 H 1 0.978 0.01 . . . . . . A 142 LEU HD12 . 34600 1 546 . 1 . 1 59 59 LEU HD13 H 1 0.978 0.01 . . . . . . A 142 LEU HD13 . 34600 1 547 . 1 . 1 59 59 LEU HD21 H 1 0.984 0.00 . . . . . . A 142 LEU HD21 . 34600 1 548 . 1 . 1 59 59 LEU HD22 H 1 0.984 0.00 . . . . . . A 142 LEU HD22 . 34600 1 549 . 1 . 1 59 59 LEU HD23 H 1 0.984 0.00 . . . . . . A 142 LEU HD23 . 34600 1 550 . 1 . 1 59 59 LEU C C 13 177.786 0.01 . . . . . . A 142 LEU C . 34600 1 551 . 1 . 1 59 59 LEU CA C 13 57.718 0.14 . . . . . . A 142 LEU CA . 34600 1 552 . 1 . 1 59 59 LEU CB C 13 40.122 0.13 . . . . . . A 142 LEU CB . 34600 1 553 . 1 . 1 59 59 LEU CG C 13 27.724 0.13 . . . . . . A 142 LEU CG . 34600 1 554 . 1 . 1 59 59 LEU CD1 C 13 22.848 0.08 . . . . . . A 142 LEU CD1 . 34600 1 555 . 1 . 1 59 59 LEU CD2 C 13 26.464 0.04 . . . . . . A 142 LEU CD2 . 34600 1 556 . 1 . 1 59 59 LEU N N 15 122.104 0.08 . . . . . . A 142 LEU N . 34600 1 557 . 1 . 1 60 60 ASN H H 1 8.533 0.01 . . . . . . A 143 ASN H . 34600 1 558 . 1 . 1 60 60 ASN HA H 1 4.295 0.00 . . . . . . A 143 ASN HA . 34600 1 559 . 1 . 1 60 60 ASN HB2 H 1 2.653 0.01 . . . . . . A 143 ASN HB2 . 34600 1 560 . 1 . 1 60 60 ASN HB3 H 1 2.653 0.01 . . . . . . A 143 ASN HB3 . 34600 1 561 . 1 . 1 60 60 ASN C C 13 178.108 0.01 . . . . . . A 143 ASN C . 34600 1 562 . 1 . 1 60 60 ASN CA C 13 55.911 0.14 . . . . . . A 143 ASN CA . 34600 1 563 . 1 . 1 60 60 ASN CB C 13 37.057 0.11 . . . . . . A 143 ASN CB . 34600 1 564 . 1 . 1 60 60 ASN N N 15 117.812 0.09 . . . . . . A 143 ASN N . 34600 1 565 . 1 . 1 61 61 ALA H H 1 7.462 0.05 . . . . . . A 144 ALA H . 34600 1 566 . 1 . 1 61 61 ALA HA H 1 4.028 0.01 . . . . . . A 144 ALA HA . 34600 1 567 . 1 . 1 61 61 ALA HB1 H 1 1.375 0.00 . . . . . . A 144 ALA HB1 . 34600 1 568 . 1 . 1 61 61 ALA HB2 H 1 1.375 0.00 . . . . . . A 144 ALA HB2 . 34600 1 569 . 1 . 1 61 61 ALA HB3 H 1 1.375 0.00 . . . . . . A 144 ALA HB3 . 34600 1 570 . 1 . 1 61 61 ALA C C 13 179.812 0.01 . . . . . . A 144 ALA C . 34600 1 571 . 1 . 1 61 61 ALA CA C 13 54.938 0.20 . . . . . . A 144 ALA CA . 34600 1 572 . 1 . 1 61 61 ALA CB C 13 17.979 0.10 . . . . . . A 144 ALA CB . 34600 1 573 . 1 . 1 61 61 ALA N N 15 121.531 0.07 . . . . . . A 144 ALA N . 34600 1 574 . 1 . 1 62 62 HIS H H 1 7.442 0.01 . . . . . . A 145 HIS H . 34600 1 575 . 1 . 1 62 62 HIS HA H 1 4.105 0.00 . . . . . . A 145 HIS HA . 34600 1 576 . 1 . 1 62 62 HIS HB2 H 1 3.032 0.01 . . . . . . A 145 HIS HB2 . 34600 1 577 . 1 . 1 62 62 HIS HB3 H 1 2.696 0.01 . . . . . . A 145 HIS HB3 . 34600 1 578 . 1 . 1 62 62 HIS HD2 H 1 6.842 0.02 . . . . . . A 145 HIS HD2 . 34600 1 579 . 1 . 1 62 62 HIS HE1 H 1 8.037 0.00 . . . . . . A 145 HIS HE1 . 34600 1 580 . 1 . 1 62 62 HIS C C 13 177.009 0.02 . . . . . . A 145 HIS C . 34600 1 581 . 1 . 1 62 62 HIS CA C 13 59.015 0.14 . . . . . . A 145 HIS CA . 34600 1 582 . 1 . 1 62 62 HIS CB C 13 28.151 0.11 . . . . . . A 145 HIS CB . 34600 1 583 . 1 . 1 62 62 HIS CD2 C 13 123.822 0.09 . . . . . . A 145 HIS CD2 . 34600 1 584 . 1 . 1 62 62 HIS N N 15 118.833 0.11 . . . . . . A 145 HIS N . 34600 1 585 . 1 . 1 62 62 HIS ND1 N 15 172.331 0.03 . . . . . . A 145 HIS ND1 . 34600 1 586 . 1 . 1 62 62 HIS NE2 N 15 214.858 0.01 . . . . . . A 145 HIS NE2 . 34600 1 587 . 1 . 1 63 63 LYS H H 1 8.422 0.01 . . . . . . A 146 LYS H . 34600 1 588 . 1 . 1 63 63 LYS HA H 1 3.672 0.01 . . . . . . A 146 LYS HA . 34600 1 589 . 1 . 1 63 63 LYS HB2 H 1 1.985 0.00 . . . . . . A 146 LYS HB2 . 34600 1 590 . 1 . 1 63 63 LYS HB3 H 1 1.921 0.01 . . . . . . A 146 LYS HB3 . 34600 1 591 . 1 . 1 63 63 LYS HG2 H 1 1.827 0.01 . . . . . . A 146 LYS HG2 . 34600 1 592 . 1 . 1 63 63 LYS HG3 H 1 1.932 0.00 . . . . . . A 146 LYS HG3 . 34600 1 593 . 1 . 1 63 63 LYS HD2 H 1 1.872 0.01 . . . . . . A 146 LYS HD2 . 34600 1 594 . 1 . 1 63 63 LYS HD3 H 1 1.872 0.01 . . . . . . A 146 LYS HD3 . 34600 1 595 . 1 . 1 63 63 LYS HE2 H 1 3.055 0.01 . . . . . . A 146 LYS HE2 . 34600 1 596 . 1 . 1 63 63 LYS HE3 H 1 3.163 0.01 . . . . . . A 146 LYS HE3 . 34600 1 597 . 1 . 1 63 63 LYS C C 13 178.452 0.04 . . . . . . A 146 LYS C . 34600 1 598 . 1 . 1 63 63 LYS CA C 13 60.177 0.09 . . . . . . A 146 LYS CA . 34600 1 599 . 1 . 1 63 63 LYS CB C 13 31.835 0.12 . . . . . . A 146 LYS CB . 34600 1 600 . 1 . 1 63 63 LYS CG C 13 26.552 0.03 . . . . . . A 146 LYS CG . 34600 1 601 . 1 . 1 63 63 LYS CD C 13 29.468 0.03 . . . . . . A 146 LYS CD . 34600 1 602 . 1 . 1 63 63 LYS CE C 13 41.490 0.09 . . . . . . A 146 LYS CE . 34600 1 603 . 1 . 1 63 63 LYS N N 15 117.137 0.08 . . . . . . A 146 LYS N . 34600 1 604 . 1 . 1 64 64 ARG H H 1 7.088 0.01 . . . . . . A 147 ARG H . 34600 1 605 . 1 . 1 64 64 ARG HA H 1 4.088 0.01 . . . . . . A 147 ARG HA . 34600 1 606 . 1 . 1 64 64 ARG HB3 H 1 1.761 0.00 . . . . . . A 147 ARG HB3 . 34600 1 607 . 1 . 1 64 64 ARG HG2 H 1 1.758 0.01 . . . . . . A 147 ARG HG2 . 34600 1 608 . 1 . 1 64 64 ARG HG3 H 1 1.648 0.01 . . . . . . A 147 ARG HG3 . 34600 1 609 . 1 . 1 64 64 ARG HD2 H 1 3.164 0.01 . . . . . . A 147 ARG HD2 . 34600 1 610 . 1 . 1 64 64 ARG HD3 H 1 3.164 0.01 . . . . . . A 147 ARG HD3 . 34600 1 611 . 1 . 1 64 64 ARG HE H 1 7.250 0.01 . . . . . . A 147 ARG HE . 34600 1 612 . 1 . 1 64 64 ARG C C 13 177.662 0.03 . . . . . . A 147 ARG C . 34600 1 613 . 1 . 1 64 64 ARG CA C 13 58.097 0.15 . . . . . . A 147 ARG CA . 34600 1 614 . 1 . 1 64 64 ARG CB C 13 29.708 0.21 . . . . . . A 147 ARG CB . 34600 1 615 . 1 . 1 64 64 ARG CG C 13 27.247 0.09 . . . . . . A 147 ARG CG . 34600 1 616 . 1 . 1 64 64 ARG CD C 13 43.255 0.03 . . . . . . A 147 ARG CD . 34600 1 617 . 1 . 1 64 64 ARG N N 15 117.566 0.07 . . . . . . A 147 ARG N . 34600 1 618 . 1 . 1 64 64 ARG NE N 15 86.981 0.01 . . . . . . A 147 ARG NE . 34600 1 619 . 1 . 1 65 65 MET H H 1 7.714 0.01 . . . . . . A 148 MET H . 34600 1 620 . 1 . 1 65 65 MET HA H 1 4.157 0.01 . . . . . . A 148 MET HA . 34600 1 621 . 1 . 1 65 65 MET HB2 H 1 1.760 0.01 . . . . . . A 148 MET HB2 . 34600 1 622 . 1 . 1 65 65 MET HB3 H 1 1.760 0.01 . . . . . . A 148 MET HB3 . 34600 1 623 . 1 . 1 65 65 MET HG2 H 1 2.184 0.00 . . . . . . A 148 MET HG2 . 34600 1 624 . 1 . 1 65 65 MET HG3 H 1 2.184 0.00 . . . . . . A 148 MET HG3 . 34600 1 625 . 1 . 1 65 65 MET C C 13 177.488 0.00 . . . . . . A 148 MET C . 34600 1 626 . 1 . 1 65 65 MET CA C 13 56.911 0.17 . . . . . . A 148 MET CA . 34600 1 627 . 1 . 1 65 65 MET CB C 13 31.399 0.20 . . . . . . A 148 MET CB . 34600 1 628 . 1 . 1 65 65 MET CG C 13 31.017 0.05 . . . . . . A 148 MET CG . 34600 1 629 . 1 . 1 65 65 MET N N 15 116.100 0.07 . . . . . . A 148 MET N . 34600 1 630 . 1 . 1 66 66 HIS H H 1 7.279 0.01 . . . . . . A 149 HIS H . 34600 1 631 . 1 . 1 66 66 HIS HA H 1 4.844 0.01 . . . . . . A 149 HIS HA . 34600 1 632 . 1 . 1 66 66 HIS HB2 H 1 3.291 0.01 . . . . . . A 149 HIS HB2 . 34600 1 633 . 1 . 1 66 66 HIS HB3 H 1 3.261 0.01 . . . . . . A 149 HIS HB3 . 34600 1 634 . 1 . 1 66 66 HIS HD2 H 1 6.632 0.01 . . . . . . A 149 HIS HD2 . 34600 1 635 . 1 . 1 66 66 HIS HE1 H 1 8.063 0.01 . . . . . . A 149 HIS HE1 . 34600 1 636 . 1 . 1 66 66 HIS C C 13 175.352 0.01 . . . . . . A 149 HIS C . 34600 1 637 . 1 . 1 66 66 HIS CA C 13 55.195 0.08 . . . . . . A 149 HIS CA . 34600 1 638 . 1 . 1 66 66 HIS CB C 13 28.610 0.16 . . . . . . A 149 HIS CB . 34600 1 639 . 1 . 1 66 66 HIS CD2 C 13 124.350 0.25 . . . . . . A 149 HIS CD2 . 34600 1 640 . 1 . 1 66 66 HIS N N 15 116.026 0.11 . . . . . . A 149 HIS N . 34600 1 641 . 1 . 1 66 66 HIS ND1 N 15 170.131 0.12 . . . . . . A 149 HIS ND1 . 34600 1 642 . 1 . 1 66 66 HIS NE2 N 15 212.881 0.02 . . . . . . A 149 HIS NE2 . 34600 1 643 . 1 . 1 67 67 THR H H 1 7.773 0.00 . . . . . . A 150 THR H . 34600 1 644 . 1 . 1 67 67 THR HA H 1 4.373 0.00 . . . . . . A 150 THR HA . 34600 1 645 . 1 . 1 67 67 THR HB H 1 4.250 0.02 . . . . . . A 150 THR HB . 34600 1 646 . 1 . 1 67 67 THR HG21 H 1 1.167 0.01 . . . . . . A 150 THR HG21 . 34600 1 647 . 1 . 1 67 67 THR HG22 H 1 1.167 0.01 . . . . . . A 150 THR HG22 . 34600 1 648 . 1 . 1 67 67 THR HG23 H 1 1.167 0.01 . . . . . . A 150 THR HG23 . 34600 1 649 . 1 . 1 67 67 THR C C 13 174.476 0.01 . . . . . . A 150 THR C . 34600 1 650 . 1 . 1 67 67 THR CA C 13 61.878 0.13 . . . . . . A 150 THR CA . 34600 1 651 . 1 . 1 67 67 THR CB C 13 69.776 0.08 . . . . . . A 150 THR CB . 34600 1 652 . 1 . 1 67 67 THR CG2 C 13 21.526 0.00 . . . . . . A 150 THR CG2 . 34600 1 653 . 1 . 1 67 67 THR N N 15 112.709 0.09 . . . . . . A 150 THR N . 34600 1 654 . 1 . 1 68 68 ASP H H 1 8.375 0.00 . . . . . . A 151 ASP H . 34600 1 655 . 1 . 1 68 68 ASP HA H 1 4.620 0.00 . . . . . . A 151 ASP HA . 34600 1 656 . 1 . 1 68 68 ASP HB2 H 1 2.641 0.01 . . . . . . A 151 ASP HB2 . 34600 1 657 . 1 . 1 68 68 ASP HB3 H 1 2.641 0.01 . . . . . . A 151 ASP HB3 . 34600 1 658 . 1 . 1 68 68 ASP C C 13 176.549 0.01 . . . . . . A 151 ASP C . 34600 1 659 . 1 . 1 68 68 ASP CA C 13 54.705 0.19 . . . . . . A 151 ASP CA . 34600 1 660 . 1 . 1 68 68 ASP CB C 13 40.966 0.16 . . . . . . A 151 ASP CB . 34600 1 661 . 1 . 1 68 68 ASP N N 15 122.425 0.07 . . . . . . A 151 ASP N . 34600 1 662 . 1 . 1 69 69 GLY H H 1 8.165 0.01 . . . . . . A 152 GLY H . 34600 1 663 . 1 . 1 69 69 GLY HA2 H 1 3.914 0.00 . . . . . . A 152 GLY HA2 . 34600 1 664 . 1 . 1 69 69 GLY HA3 H 1 3.914 0.00 . . . . . . A 152 GLY HA3 . 34600 1 665 . 1 . 1 69 69 GLY C C 13 173.315 0.01 . . . . . . A 152 GLY C . 34600 1 666 . 1 . 1 69 69 GLY CA C 13 45.335 0.13 . . . . . . A 152 GLY CA . 34600 1 667 . 1 . 1 69 69 GLY N N 15 109.190 0.06 . . . . . . A 152 GLY N . 34600 1 668 . 1 . 1 70 70 GLU H H 1 7.804 0.00 . . . . . . A 153 GLU H . 34600 1 669 . 1 . 1 70 70 GLU HA H 1 4.085 0.00 . . . . . . A 153 GLU HA . 34600 1 670 . 1 . 1 70 70 GLU HB2 H 1 1.851 0.01 . . . . . . A 153 GLU HB2 . 34600 1 671 . 1 . 1 70 70 GLU HB3 H 1 2.014 0.00 . . . . . . A 153 GLU HB3 . 34600 1 672 . 1 . 1 70 70 GLU HG2 H 1 2.159 0.00 . . . . . . A 153 GLU HG2 . 34600 1 673 . 1 . 1 70 70 GLU HG3 H 1 2.159 0.00 . . . . . . A 153 GLU HG3 . 34600 1 674 . 1 . 1 70 70 GLU C C 13 181.221 0.00 . . . . . . A 153 GLU C . 34600 1 675 . 1 . 1 70 70 GLU CA C 13 57.930 0.06 . . . . . . A 153 GLU CA . 34600 1 676 . 1 . 1 70 70 GLU CB C 13 31.146 0.11 . . . . . . A 153 GLU CB . 34600 1 677 . 1 . 1 70 70 GLU CG C 13 36.677 0.08 . . . . . . A 153 GLU CG . 34600 1 678 . 1 . 1 70 70 GLU N N 15 125.431 0.06 . . . . . . A 153 GLU N . 34600 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34600 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Volume Data Height lw1 (hz) lw2 (hz) lw3 (hz) P90CA-HB2-HA 63.075 2.231 4.386 9.23e+08 ga 6058946 250.0 80.0 20.0 P90CB-M89HG2-P90HB3 32.254 2.567 1.832 4.22e+08 ga 3302988 250.0 71.9 20.0 P90CB-HA-HB3 31.940 4.396 1.836 3.71e+08 ga 2102661 250.0 80.0 20.0 P90CB-HB2-HB3 32.271 2.244 1.828 29156670 P90CB-HB3-HB2 32.155 1.835 2.263 24193440 P90CD-M89HA-P90HD2 50.666 4.747 3.811 2544782 P90CD-M89HA-P90HD3 50.584 4.777 3.624 4.62e+08 ga 2884615 250.0 80.0 20.0 P90CD-HD2-HD3 50.700 3.800 3.614 20574872 P90CD-HD3-HD2 50.666 3.629 3.815 20315558 P90CG-HD*-HG* 27.322 3.727 1.972 1.36e+09 ga 3292504 250.0 80.0 39.8 Q93CB-HB2-HB3 29.325 2.091 1.917 22557504 Q93CB-HB3-HB2 29.202 1.917 2.098 22854818 Q93CB-HG*-HB2 29.312 2.300 2.106 23698784 Q93CB-HG*-HB3 29.395 2.295 1.925 7135804 A96CA-HB*-HA 52.398 1.349 4.264 1.67e+09 ga 7420664 250.0 72.4 37.1 L97CB-A96HB*-L97HB2 42.234 1.334 1.508 2.33e+08 ga 1484353 250.0 80.0 20.0 L97CB-HA-HB2 42.363 4.236 1.513 2.23e+08 ga 1558548 250.0 80.0 20.0 L97CB-HB2-HB3 42.383 1.497 1.610 45788728 L97CB-HB3-HB2 42.383 1.612 1.514 49783696 L97CB-HD2*-HB2 42.268 0.853 1.511 3.05e+08 ga 1922714 250.0 80.0 20.0 A100CA-HB*-HA 52.056 1.333 4.476 8.92e+08 ga 3840048 250.0 64.9 39.6 T101CB-HA-HB 69.970 4.347 4.148 3.09e+09 ga 22135816 250.0 66.2 23.3 T101CB-HG2*-HB 69.895 1.150 4.162 1.49e+09 ga 5318890 250.0 80.0 40.0 D103CB-HB2-HB3 41.487 2.659 2.907 16402936 D103CB-HB3-HB2 41.377 2.882 2.632 19536766 Q105CB-HA-HB* 29.059 4.269 2.179 5.54e+08 ga 2124800 250.0 75.2 40.0 Q105CB-HB*-HG3 28.955 2.170 2.026 26450600 Q105CB-HG2-HB* 29.035 2.315 2.173 9654096 Q105CB-HG3-HB* 28.979 2.030 2.178 30346274 R107CG-HB*-HG3 27.212 1.767 1.555 21335338 R107CG-HD*-HG3 27.178 3.135 1.553 5.89e+08 ga 2912052 250.0 80.0 29.7 I110CA-HB-HA 61.055 1.790 4.188 1.27e+09 ga 5136662 250.0 80.0 34.0 I110CA-V111HG1*-I110HA 60.939 0.832 4.187 1.94e+09 ga 8090288 250.0 80.0 31.6 V111CA-HG1*-HA 62.032 0.861 4.085 1.35e+09 ga 5402086 250.0 80.0 35.4 K115CA-P116HD2-K115HA 54.123 3.790 4.561 1.23e+09 ga 7065418 250.0 80.0 23.6 K115CB-HA-HB3 32.616 4.551 1.671 2.01e+08 ga 1568377 250.0 64.7 23.7 K115CB-HB2-HB3 32.606 1.793 1.663 41724924 K115CB-HB3-HB2 32.606 1.661 1.774 49342180 K115CB-HG2-HB3 32.582 1.429 1.667 9.12e+08 ga 3562238 250.0 79.2 39.5 K115CD-HG2-HD* 29.042 1.427 1.650 11596496 K115CG-HB3-HG2 24.538 1.638 1.419 10255640 K115CG-HB3-HG3 24.540 1.645 1.379 7834642 P116CD-K115HA-P116HD2 50.589 4.541 3.754 9.86e+08 ga 4474722 250.0 80.0 30.0 P116CD-K115HA-P116HD3 50.766 4.559 3.594 6.68e+08 ga 3161734 250.0 80.0 30.0 P116CD-HD2-HD3 50.643 3.762 3.589 28109262 P116CD-HD3-HD2 50.644 3.593 3.758 26656106 S123CA-HB*-HA 58.066 3.795 4.431 9.12e+08 ga 4108310 250.0 80.0 30.0 S123CA-HB3-HA 57.981 3.708 4.430 1.01e+09 ga 4801111 250.0 80.0 30.0 I125CG1-HG13-HG12 27.053 1.003 1.303 1.57e+09 ga 7806112 250.0 71.0 30.0 I125CG2-HB-HG2* 17.666 1.737 0.651 1.73e+09 ga 13527307 250.0 80.0 20.0 S126CB-HB*-HB* 65.024 3.506 3.512 239027328 F127CA-HB2-HA 57.348 2.847 4.599 8.89e+08 ga 3157032 244.2 80.0 40.0 F127CA-HB3-HA 57.370 3.011 4.594 1.17e+09 ga 5759818 250.0 80.0 30.1 F127CA-HD*-HA 57.293 7.096 4.604 7.63e+08 ga 2442338 250.0 80.0 40.0 F127CB-HA-HB2 40.700 4.572 2.837 7.47e+08 ga 2260248 250.0 80.0 40.0 F127CB-HA-HB3 40.509 4.592 3.015 1.07e+09 ga 4598610 299.7 78.7 30.5 F127CB-HB2-HB3 40.484 2.839 3.015 22763274 F127CB-HB3-HB2 40.478 3.014 2.838 20042952 F127CB-HD*-HB2 40.561 7.087 2.841 1.08e+09 ga 4022751 250.0 80.0 37.8 F127CB-HD*-HB3 40.484 7.092 3.013 9.39e+08 ga 4233001 250.0 80.0 31.1 F127CB-L142HB2-F127HB2 40.399 1.272 2.837 3.45e+08 ga 1978405 250.0 80.0 20.0 F127CB-L142HB2-F127HB3 40.736 1.295 3.012 1.66e+08 ga 1222484 248.8 76.9 20.0 F127CB-L142HD2*-F127HB2 40.132 0.980 2.839 4.48e+08 ga 2506556 250.0 80.0 20.0 F127CB-L142HD2*-F127HB3 40.601 0.983 3.010 1.42e+09 ga 4944221 250.0 80.0 40.0 F127CD1-HB2-HD* 129.281 2.839 7.091 2.24e+08 ga 1364375 250.0 80.0 20.0 F127CD1-HB3-HD* 128.980 3.008 7.081 1.76e+08 ga 1229341 250.0 80.0 20.0 F127CD1-HE*-HD* 128.998 7.321 7.089 6.09e+08 ga 4329092 250.0 73.1 22.7 F127CE1-HD*-HE* 129.212 7.066 7.298 3.42e+08 ga 2533138 250.0 66.9 23.3 K128CA-HB2-HA 55.135 1.756 4.926 5.92e+08 ga 3038910 250.0 80.0 26.3 K128CA-HB3-HA 55.156 1.531 4.929 7.76e+08 ga 3702401 250.0 80.0 33.0 K128CA-HG*-HA 55.080 1.264 4.927 7.07e+08 ga 3866622 250.0 77.2 27.1 K128CA-M135HA-K128HA 55.164 5.090 4.924 8258824 K128CB-HA-HB3 35.561 4.921 1.546 5.88e+08 ga 3376395 250.0 71.6 27.1 K128CB-HB2-HB3 35.588 1.753 1.537 18538474 K128CB-HB3-HB2 35.547 1.545 1.759 18287218 K128CB-HG*-HB2 35.761 1.268 1.770 3126742 K128CB-HG*-HB3 35.670 1.259 1.539 1.50e+09 ga 5624325 250.0 72.5 40.0 K128CG-HA-HG* 24.388 4.924 1.253 6.29e+08 ga 3309746 250.0 76.8 29.7 K128CG-HB2-HG* 24.459 1.760 1.270 3423466 K128CG-HB3-HG* 24.527 1.550 1.252 10199145 K128CG-HE*-HG* 24.526 2.942 1.249 3.74e+08 ga 2385397 249.1 79.5 23.8 K128CG-S133HA-K128HG* 24.550 4.275 1.257 2786336 K128CG-M135HG3-K128HG* 24.525 2.463 1.246 4.32e+08 ga 2286516 250.0 79.9 25.6 C129CA-HB2-HA 60.825 2.762 4.344 1.46e+09 ga 6620056 300.0 80.0 30.1 C129CA-L142HD1*-C129HA 60.729 0.988 4.349 1.34e+09 ga 7336284 282.0 80.0 27.5 C129CB-HA-HB2 29.459 4.352 2.770 9.10e+08 ga 4657742 292.9 73.4 28.3 C129CB-HA-HB3 29.466 4.330 3.375 5.85e+08 ga 2087919 250.0 79.9 39.9 C129CB-HB2-HB3 29.369 2.772 3.364 4.65e+09 ga 24777368 250.0 67.1 32.8 C129CB-HB3-HB2 29.404 3.362 2.772 4.85e+09 ga 26703576 250.0 70.5 30.2 C129CB-L142HD1*-C129HB2 29.401 0.987 2.770 8.31e+08 ga 3795570 250.0 67.4 40.0 C129CB-H145HD2-C129HB2 29.344 6.829 2.773 7.82e+08 ga 4002735 250.0 80.0 26.0 C129CB-H145HD2-C129HB3 29.211 6.847 3.360 2.16e+08 ga 1475437 250.0 80.0 19.9 D130CA-HB*-HA 55.527 2.757 4.463 1.84e+09 ga 13887303 250.0 69.0 21.5 D130CB-HA-HB* 40.023 4.462 2.758 1.87e+09 ga 13374055 250.0 71.5 22.4 V131CA-HB-HA 64.878 1.270 3.838 3.67e+08 ga 2001954 250.0 72.4 30.0 V131CA-HG1*-HA 64.801 0.726 3.837 9.24e+08 ga 6235624 250.0 64.4 25.8 V131CA-HG2*-HA 64.773 0.296 3.840 1.07e+09 ga 5602836 250.0 72.5 28.8 V131CB-HG1*-HB 33.113 0.728 1.269 9.93e+08 ga 3228876 250.0 80.0 40.0 V131CB-HG2*-HB 33.130 0.302 1.267 1.10e+09 ga 4876034 250.0 71.7 35.0 V131CG1-HA-HG1* 21.194 3.845 0.731 1.08e+09 ga 8089874 250.0 73.6 20.6 V131CG1-HG1*-HG1* 21.124 0.731 0.733 567505984 V131CG2-HA-HG2* 20.152 3.834 0.296 8.26e+08 ga 5806070 250.0 79.8 20.4 C132CA-HA-HA 58.249 5.106 5.107 130368704 C132CA-HB2-HA 58.261 3.450 5.108 1.33e+09 ga 8683572 250.0 80.0 20.9 C132CA-HB3-HA 58.258 2.778 5.108 1.09e+09 ga 6277342 250.0 78.0 25.8 C132CB-HA-HB2 32.223 5.108 3.453 1.21e+09 ga 5017698 250.0 78.5 35.0 C132CB-HA-HB3 32.250 5.108 2.775 8.56e+08 ga 4468198 250.0 71.4 30.0 C132CB-HB2-HB3 32.217 3.452 2.770 4.53e+09 ga 24225870 250.0 69.0 30.0 C132CB-HB3-HB2 32.236 2.770 3.452 4.80e+09 ga 25195672 250.0 70.9 30.0 C132CB-H149HE1-C132HB2 32.207 8.060 3.450 2.22e+08 ga 1374600 250.0 80.0 22.8 C132CB-H149HE1-C132HB3 32.199 8.078 2.778 4.95e+08 ga 2543336 250.0 66.4 30.0 S133CA-K128HD*-S133HA 61.000 1.563 4.271 1153319 S133CA-K128HE*-S133HA 61.257 2.905 4.269 1487558 S133CA-K128HG*-S133HA 60.931 1.248 4.276 4994971 S133CA-HB3-HA 61.000 3.980 4.271 12474739 S133CB-HB2-HB3 62.133 4.258 3.977 24165912 S133CB-HB3-HB2 62.050 3.977 4.269 21590828 D134CA-HB2-HA 55.715 2.336 4.344 1.10e+09 ga 4749982 250.0 80.0 30.0 D134CA-HB3-HA 55.758 2.030 4.349 1.30e+09 ga 5914644 253.3 80.0 30.0 D134CA-F136HE*-D134HA 55.927 6.779 4.329 3.61e+08 ga 2228778 300.0 79.5 20.0 D134CA-F136HZ-D134HA 55.822 6.274 4.326 4.72e+08 ga 2631923 300.0 80.0 20.0 D134CB-HA-HB2 41.048 4.355 2.349 3.53e+08 ga 2195435 282.8 78.1 20.0 D134CB-HA-HB3 41.078 4.361 2.053 9.40e+08 ga 3198542 300.0 79.8 40.0 D134CB-HB2-HB3 41.109 2.330 2.023 2.32e+09 ga 17333570 250.0 73.1 20.0 D134CB-HB3-HB2 41.063 2.040 2.351 3.53e+09 ga 14465899 250.0 74.2 40.0 D134CB-F136HE*-D134HB3 41.045 6.816 2.051 3.03e+08 ga 1564460 250.0 80.0 27.5 D134CB-F136HZ-D134HB3 41.227 6.296 2.036 5.58e+08 ga 1817636 250.0 80.0 40.0 M135CA-K128HA-M135HA 53.727 4.916 5.088 8065899 M135CA-HB2-HA 53.841 1.715 5.092 1.41e+09 ga 7360648 250.0 79.5 27.3 M135CA-HG2-HA 53.562 2.278 5.096 4.73e+08 ga 2167144 250.0 80.0 27.5 M135CA-F136HD*-M135HA 53.812 7.137 5.093 5.98e+08 ga 2256302 300.0 80.0 34.2 M135CA-F136HE*-M135HA 54.003 6.809 5.075 3.06e+08 ga 2219227 250.0 80.0 19.3 M135CA-F136HZ-M135HA 53.660 6.299 5.080 2.52e+08 ga 1914515 250.0 63.9 20.0 M135CB-HA-HB2 35.851 5.088 1.739 6.09e+08 ga 2197220 250.0 80.0 30.0 M135CB-HA-HB3 36.232 5.072 1.676 7.22e+08 ga 3116370 250.0 80.0 30.0 M135CB-HG2-HB2 35.810 2.286 1.717 5.11e+08 ga 2097034 300.0 80.0 27.7 M135CB-HG3-HB2 36.016 2.419 1.720 4.55e+08 ga 1934336 250.0 80.0 30.0 M135CB-HG3-HB3 35.982 2.427 1.659 5.46e+08 ga 2489223 250.0 80.0 30.0 M135CG-HA-HG3 31.607 5.027 2.427 2.29e+08 ga 1600769 250.0 80.0 20.0 F136CA-HB2-HA 56.065 2.613 4.835 4728822 F136CA-HB3-HA 55.754 3.085 4.838 5247516 F136CA-HD*-HA 55.776 7.126 4.846 2883783 F136CA-P137HD*-F136HA 55.661 3.874 4.838 11084345 F136CB-HA-HB2 43.779 4.831 2.626 3.60e+08 ga 2352096 250.0 77.0 20.0 F136CB-HA-HB3 43.538 4.828 3.075 1.05e+09 ga 3614498 250.0 80.0 40.0 F136CB-HB2-HB3 43.607 2.634 3.081 3.66e+09 ga 18296664 250.0 71.3 32.4 F136CB-HB3-HB2 43.637 3.072 2.634 17832504 F136CB-HD*-HB2 43.630 7.140 2.638 1.07e+09 ga 4234557 250.0 79.5 40.0 F136CB-HD*-HB3 43.563 7.137 3.076 8.22e+08 ga 4545802 250.0 74.5 27.9 F136CB-P137HD*-F136HB2 43.795 3.856 2.630 3.12e+08 ga 1619468 250.0 80.0 27.1 F136CB-P137HD*-F136HB3 43.500 3.878 3.077 1.02e+09 ga 3981579 250.0 80.0 40.0 F136CB-L141HB2-F136HB2 43.609 1.882 2.639 2.56e+08 ga 1613189 250.0 80.0 20.0 F136CB-L141HB2-F136HB3 43.594 1.855 3.076 5.85e+08 ga 3869441 250.0 77.4 20.0 F136CD1-M135HA-F136HD* 129.305 5.087 7.135 3.13e+08 ga 1821869 300.0 80.0 20.0 F136CD1-HB2-HD* 129.446 2.643 7.143 2.38e+08 ga 1433409 300.0 73.6 20.0 F136CD1-HB3-HD* 129.370 3.060 7.141 3.35e+08 ga 1984373 300.0 79.4 20.0 F136CD1-HE*-HD* 129.442 6.817 7.140 4.97e+08 ga 3143178 250.0 80.0 20.0 F136CD1-P137HD*-F136HD* 129.571 3.897 7.148 2.34e+08 ga 1373289 300.0 76.9 20.0 F136CD1-L141HB2-F136HD* 129.622 1.851 7.141 2.27e+08 ga 1460774 300.0 80.0 19.7 F136CD1-L142HB2-F136HD* 129.952 1.279 7.145 3.34e+08 ga 1800752 300.0 80.0 19.9 F136CD1-L142HD1*-F136HD* 129.561 0.991 7.139 3.15e+08 ga 1949370 279.4 80.0 20.0 F136CE1-HD*-HE* 127.779 7.138 6.778 3.53e+08 ga 2429870 300.0 71.2 20.0 F136CE1-HZ-HE* 126.983 6.294 6.782 8.47e+08 ga 3987892 288.5 80.0 28.6 P137CA-HD*-HA 63.781 3.795 4.757 25944028 P137CB-HA-HB2 32.345 4.778 1.849 8.06e+08 ga 2235750 300.0 80.0 40.0 P137CB-HA-HB3 32.342 4.767 2.260 1.27e+09 ga 4480320 294.7 80.0 40.0 P137CD-F136HA-P137HD* 51.048 4.835 3.877 9333511 P137CD-F136HB2-P137HD* 51.155 2.636 3.869 4.81e+08 ga 2292772 250.0 80.0 30.0 P137CD-F136HB3-P137HD* 51.043 3.086 3.886 8.20e+08 ga 3866934 250.0 74.9 30.0 P137CD-HG2-HD* 51.050 2.165 3.867 1.28e+09 ga 5202710 250.0 80.0 30.0 P137CD-HG3-HD* 51.112 1.938 3.893 1.31e+09 ga 4280536 250.0 79.6 40.0 P137CD-L141HD1*-P137HD* 51.071 1.141 3.885 8.34e+08 ga 3336765 250.0 73.5 40.0 P137CG-HD*-HG2 27.051 3.874 2.165 1.22e+09 ga 6406243 250.0 80.0 28.4 P137CG-HD*-HG3 26.967 3.869 1.940 5.85e+08 ga 2756974 250.0 80.0 30.0 P137CG-HG2-HG3 27.151 2.180 1.945 14928073 P137CG-HG3-HG2 27.042 1.936 2.167 17043742 H138CB-F136HB2-H138HB2 34.500 2.574 2.794 2.21e+08 ga 1417646 250.0 80.0 20.0 H138CB-HA-HB2 34.618 4.794 2.815 8.55e+08 ga 2458254 300.0 80.0 40.0 H138CB-HA-HB3 34.800 4.780 3.158 8.13e+08 ga 3679041 300.0 80.0 27.6 H138CB-HB2-HB3 34.774 2.806 3.165 5.27e+09 ga 18652420 295.6 74.7 39.1 H138CB-HB3-HB2 34.787 3.154 2.801 4.61e+09 ga 17682966 284.5 71.4 38.8 H138CB-HD2-HB2 34.879 7.067 2.815 4.02e+08 ga 1671426 297.9 80.0 30.0 H138CB-HD2-HB3 34.453 7.089 3.173 1.65e+08 ga 1165671 300.0 80.0 17.6 H138CB-A140HB*-H138HB3 34.853 1.404 3.150 3.46e+08 ga 1406577 300.0 80.0 30.0 H138CB-L141HB2-H138HB2 34.724 1.860 2.820 2.25e+08 ga 1736872 289.3 79.5 17.7 H138CB-L141HB2-H138HB3 34.538 1.843 3.179 2.84e+08 ga 1542757 250.0 80.0 27.0 H138CB-L141HD1*-H138HB2 34.579 1.151 2.790 3.58e+08 ga 1897977 300.0 80.0 20.0 H138CB-L141HG-H138HB2 34.576 1.704 2.815 4.03e+08 ga 2052368 300.0 80.0 20.0 H138CB-L141HG-H138HB3 35.041 1.707 3.177 2.93e+08 ga 1671891 300.0 80.0 20.0 L139CA-F127HD*-L139HA 57.864 7.109 3.180 2.44e+08 ga 1246889 298.1 80.0 20.0 L139CA-HB2-HA 57.690 1.301 3.197 7.99e+08 ga 2879224 280.9 80.0 30.0 L139CA-HB3-HA 57.828 0.863 3.190 7.83e+08 ga 3765860 250.0 80.0 20.0 L139CA-HD*-HA 57.796 0.764 3.191 1.05e+09 ga 5979971 250.0 80.0 20.0 L139CA-L142HB3-L139HA 57.739 1.968 3.184 6.71e+08 ga 5207420 250.0 67.0 20.0 L139CB-HA-HB2 41.661 3.201 1.338 3.28e+08 ga 2197560 250.0 79.3 20.0 L139CB-HA-HB3 41.424 3.192 0.866 5.02e+08 ga 3530693 250.0 69.6 20.0 L139CB-HB2-HB3 41.448 1.322 0.858 2.30e+09 ga 14763984 250.0 73.4 20.0 L139CB-HB3-HB2 41.439 0.864 1.328 2.61e+09 ga 15965291 250.0 80.0 20.0 L139CB-HD1*-HB2 41.471 0.735 1.322 1.06e+09 ga 4581840 250.0 80.0 20.0 L139CB-HD1*-HB3 41.463 0.734 0.857 3.43e+08 ga 4863976 157.0 30.0 16.6 L139CB-HG-HB2 41.433 1.171 1.327 9.56e+08 ga 5053961 250.0 60.0 34.9 L139CB-HG-HB3 41.594 1.174 0.852 6.43e+08 ga 2879919 234.0 60.0 39.0 L139CG-HD*-HG 26.568 0.746 1.179 5146686 L141CA-HB2-HA 56.797 1.857 4.067 7.52e+08 ga 4483118 253.7 60.0 20.0 L141CA-HB3-HA 56.616 1.628 4.074 7.81e+08 ga 4968418 276.8 60.0 20.0 L141CA-HD2*-HA 56.597 0.927 4.068 9.70e+08 ga 7013056 274.7 60.0 20.0 L141CB-F136HB2-L141HB2 41.862 2.601 1.835 1.98e+08 ga 1609040 300.0 60.0 20.0 L141CB-F136HB3-L141HB2 42.035 3.076 1.849 3.10e+08 ga 2207477 270.4 60.0 20.0 L141CB-F136HB3-L141HB3 42.227 3.084 1.628 4.71e+08 ga 1466342 300.0 60.0 40.0 L141CB-F136HD*-L141HB2 42.220 7.147 1.862 1.88e+08 ga 1193817 300.0 60.0 20.0 L141CB-F136HD*-L141HB3 42.079 7.147 1.626 3.17e+08 ga 2304251 293.0 60.0 20.0 L141CB-HA-HB2 42.016 4.062 1.863 4.40e+08 ga 2184017 300.0 60.0 30.0 L141CB-HA-HB3 42.001 4.073 1.627 8.01e+08 ga 3103401 299.1 60.0 40.0 L141CB-HB2-HB3 42.006 1.855 1.617 14755235 L141CB-HB3-HB2 42.009 1.620 1.860 16637797 L141CB-HD1*-HB2 41.965 1.125 1.854 5.23e+08 ga 2953269 299.6 60.0 29.1 L141CB-HD2*-HB3 42.086 0.919 1.610 6.60e+08 ga 2930588 300.0 60.0 30.5 L141CD1-P137HD*-L141HD1* 26.308 3.880 1.140 5.34e+08 ga 4648366 268.7 60.0 19.8 L141CD1-HB2-HD1* 26.315 1.875 1.137 11769072 L141CG-HD2*-HG 27.243 0.937 1.719 6.56e+08 ga 3586103 300.0 60.0 28.2 L142CA-F136HD*-L142HA 57.561 7.128 3.236 2.73e+08 ga 1898781 300.0 60.0 20.0 L142CA-F136HE*-L142HA 57.376 6.824 3.257 1.41e+08 ga 1116504 299.7 60.0 20.0 L142CA-HB2-HA 57.676 1.274 3.249 1.00e+09 ga 4095928 258.1 60.0 40.0 L142CA-HB3-HA 57.741 1.981 3.240 2.84e+08 ga 2092220 274.1 60.0 20.0 L142CA-HD*-HA 57.707 0.981 3.243 1.39e+09 ga 5873384 269.6 60.0 39.5 L142CA-H145HB2-L142HA 57.683 2.698 3.219 5.41e+08 ga 2259318 263.6 60.0 40.0 L142CA-H145HB3-L142HA 57.807 3.032 3.239 1.10e+09 ga 6240548 289.1 60.0 31.4 L142CB-F127HB2-L142HB2 40.213 2.835 1.281 2.01e+08 ga 1478475 291.1 60.0 21.5 L142CB-F127HB3-L142HB2 40.329 3.028 1.277 3.59e+08 ga 2074444 299.9 60.0 27.4 L142CB-F136HB2-L142HB2 39.943 2.625 1.258 4.25e+08 ga 1489578 300.0 60.0 40.0 L142CB-F136HD*-L142HB2 39.764 7.122 1.282 4.11e+08 ga 1705308 300.0 60.0 39.2 L142CB-HA-HB2 40.121 3.222 1.278 8.73e+08 ga 3531071 270.0 60.0 40.0 L142CB-HA-HB3 40.213 3.197 1.978 8.68e+08 ga 3600970 250.0 60.0 40.0 L142CB-HB2-HB3 40.125 1.273 1.974 3.57e+09 ga 16045234 277.4 60.0 38.2 L142CB-HB3-HB2 40.135 1.974 1.275 3.44e+09 ga 15701674 277.9 60.0 37.1 L142CB-HD2*-HB2 40.160 0.991 1.278 1.08e+09 ga 4759650 270.0 60.0 40.0 L142CB-HD2*-HB3 40.091 0.993 1.977 8.82e+08 ga 4342977 300.0 60.0 33.5 L142CB-HG-HB2 40.144 1.499 1.272 1.33e+09 ga 6083972 270.0 60.0 38.1 L142CB-HG-HB3 40.091 1.500 1.981 1.09e+09 ga 4799548 270.0 60.0 40.0 L142CD1-C129HA-L142HD1* 22.721 4.345 0.978 5871374 L142CD1-HA-HD1* 22.812 3.216 0.975 7.16e+08 ga 7877252 234.6 60.0 17.6 L142CD2-F127HB3-L142HD2* 26.478 3.048 0.986 1.09e+09 ga 8205180 270.0 60.0 23.8 L142CD2-HA-HD2* 26.504 3.195 0.985 3.71e+08 ga 4549663 224.4 60.0 15.5 L142CG-F127HB3-L142HG 27.549 2.988 1.502 3.77e+08 ga 1542346 270.0 59.9 39.9 L142CG-HB2-HG 27.821 1.293 1.506 4400256 L142CG-HB3-HG 27.540 1.979 1.504 6229432 L142CG-HD2*-HG 27.571 0.990 1.505 6961026 N143CB-L139HD1*-N143HB* 37.114 0.736 2.674 9.09e+07 ga 1677240 204.2 60.0 12.0 N143CB-HA-HB* 37.034 4.299 2.656 1.14e+09 ga 6962663 261.6 60.0 31.4 N143CB-A144HA-N143HB* 36.990 4.028 2.660 8.37e+08 ga 4907594 270.0 60.0 31.5 A144CA-N143HB*-A144HA 55.179 2.649 4.024 9.33e+08 ga 5297012 270.0 60.0 31.9 A144CA-HB*-HA 54.955 1.379 4.034 3.90e+09 ga 16350684 270.0 60.0 39.4 A144CA-R147HG3-A144HA 54.747 1.765 4.041 4.71e+08 ga 2649819 267.4 60.0 31.7 A144CB-HA-HB* 17.942 4.040 1.379 4.07e+09 ga 28240792 260.1 60.0 25.3 H145CA-HB2-HA 58.875 2.693 4.115 1.85e+09 ga 9026799 270.0 60.0 33.7 H145CB-L142HA-H145HB2 28.183 3.235 2.699 4.00e+08 ga 1464515 300.0 60.0 40.0 H145CB-L142HA-H145HB3 28.192 3.251 3.038 4728894 H145CB-HA-HB2 28.140 4.108 2.706 1.17e+09 ga 5331276 297.1 60.0 35.1 H145CB-HA-HB3 27.905 4.103 3.049 5.41e+08 ga 2830251 300.0 60.0 27.4 H145CB-HB2-HB3 28.118 2.701 3.042 3.73e+09 ga 15373885 279.6 60.0 40.0 H145CB-HB3-HB2 28.117 3.036 2.695 3.84e+09 ga 16834216 281.7 60.0 37.9 H145CB-HD2-HB2 28.196 6.798 2.703 2.20e+08 ga 1411628 283.1 60.0 26.3 H145CB-HD2-HB3 28.267 6.843 3.035 3.33e+08 ga 1562490 263.1 60.0 40.0 H145CD2-C129HB2-H145HD2 123.805 2.770 6.844 1.24e+08 ga 1160740 250.0 60.0 20.0 H145CD2-L142HD1*-H145HD2 123.755 0.983 6.866 2.32e+08 ga 1368309 250.0 60.0 30.0 H145CD2-K146HA-H145HD2 123.753 3.670 6.843 2.32e+08 ga 1520191 300.0 60.0 20.0 H145CD2-H149HD2-H145HD2 123.976 6.626 6.844 2.36e+08 ga 1836396 300.0 60.0 20.0 K146CA-H145HD2-K146HA 60.262 6.861 3.676 4.05e+08 ga 2924052 300.0 60.0 20.0 K146CA-HB*-HA 60.101 1.957 3.677 1.30e+09 ga 7652262 300.0 60.0 25.3 K146CA-H149HD2-K146HA 60.141 6.632 3.681 1.05e+09 ga 4796999 300.0 60.0 34.7 K146CE-HB2-HE2 41.448 1.924 3.170 6.32e+08 ga 2280148 300.0 60.0 20.0 K146CE-HB2-HE3 41.485 1.923 3.057 5.02e+08 ga 3351716 285.0 60.0 20.0 K146CE-HE2-HE3 41.436 3.169 3.064 45608780 K146CE-HE3-HE2 41.261 3.034 3.167 30810892 K146CG-HA-HG3 26.532 3.658 1.831 2.43e+08 ga 1724584 285.0 60.0 20.0 K146CG-HE*-HG3 26.495 3.089 1.816 6.00e+07 ga 1190281 109.7 56.4 20.0 R147CG-HA-HG2 27.289 4.098 1.648 5.56e+08 ga 1873683 300.0 60.0 40.0 R147CG-HA-HG3 27.213 4.079 1.746 7.06e+08 ga 2388192 300.0 60.0 40.0 R147CG-HD*-HG2 27.248 3.159 1.656 3067559 R147CG-HD*-HG3 27.252 3.176 1.765 2594045 R147CG-HG2-HG3 27.212 1.651 1.751 32115740 R147CG-HG3-HG2 27.212 1.763 1.638 31649472 H149CB-V131HG1*-H149HB3 28.509 0.738 3.290 2.37e+08 ga 1393284 251.9 60.0 34.9 H149CB-V131HG2*-H149HB3 29.017 0.310 3.280 1.75e+08 ga 1319546 300.0 60.0 21.3 H149CB-HA-HB3 28.657 4.849 3.294 1.19e+09 ga 4402958 300.0 60.0 40.0 H149CB-HD2-HB2 28.498 6.643 3.252 5.85e+08 ga 1803799 296.8 60.0 40.0 H149CB-HD2-HB3 28.463 6.621 3.294 6.65e+08 ga 2204312 300.0 60.0 40.0 H149CB-T150HG2*-H149HB2 28.561 1.168 3.268 1.39e+08 ga 1103388 296.0 60.0 20.7 H149CD2-V131HB-H149HD2 124.194 1.274 6.642 8.66e+07 ga 1234740 239.1 60.0 13.9 H149CD2-V131HG1*-H149HD2 124.040 0.731 6.641 1.61e+08 ga 1246178 300.0 60.0 20.3 H149CD2-H145HD2-H149HD2 124.088 6.845 6.633 2.85e+08 ga 1981493 300.0 60.0 21.9 H149CD2-K146HA-H149HD2 124.571 3.677 6.631 5.90e+08 ga 2377682 300.0 60.0 40.0 H149CD2-K146HG3-H149HD2 47.352 1.816 6.638 3.21e+08 ga 1305789 300.0 60.0 40.0 H149CD2-HB2-HD2 124.665 3.259 6.616 4.85e+08 ga 1596197 300.0 60.0 40.0 T150CB-HG2*-HB 69.780 1.173 4.243 1.19e+09 ga 5317529 300.0 60.0 40.0 T150CG2-HB-HG2* 21.526 4.235 1.160 2.17e+09 ga 7350386 290.7 60.0 40.0 E153CA-HB3-HA 57.975 1.858 4.091 1.84e+09 ga 8644779 300.0 60.0 33.7 E153CG-HB2-HG* 36.567 2.019 2.160 12498025 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12.0227 ppm . . . 4.699 . . 34600 1 2 . . C 13 C . . 80 ppm . . . 45.00 . . 34600 1 3 . . H 1 H . . 12 ppm . . . 4.699 . . 34600 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 34600 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'noesyhsqcetgp3d; Bruker Biospin - collection' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 Volume Data Height L91N-P90HA-L91H 122.329 4.384 8.326 8.55e+07 ga 2518192 L91N-HA-H 122.223 4.230 8.322 1.01e+08 ga 1424826 N92N-L91HA-N92H 119.259 4.248 8.409 4.45e+08 ga 2003825 N92N-HA-H 119.298 4.635 8.405 9.23e+07 ga 1988742 Q93N-HA-H 120.885 4.291 8.369 1.49e+07 ga 1159153 G94N-Q93HA-G94H 109.834 4.286 8.395 7.84e+07 ga 1767026 G94N-HA*-H 109.669 3.888 8.398 6.88e+07 ga 1979152 A95N-G94HA*-A95H 123.864 3.882 8.040 1.49e+08 ga 2218812 A95N-HB*-H 123.938 1.319 8.044 1.07e+08 ga 1141352 A96N-A95HA-A96H 122.978 4.241 8.181 3.14e+08 ga 2581495 A96N-A95HB*-A96H 122.997 1.332 8.180 7.49e+07 ga 2108397 L97N-A96HB*-L97H 120.957 1.336 8.092 3.67e+07 ga 1194875 L97N-HA-H 121.138 4.257 8.087 1.03e+08 ga 1860567 L97N-HB3-H 120.957 1.606 8.088 2.07e+08 ga 3161092 L97N-HD2*-H 121.102 0.859 8.099 7.95e+07 ga 1844823 G98N-L97HA-G98H 109.263 4.291 8.245 7.74e+07 ga 1813467 G98N-HA*-H 109.238 3.852 8.247 1.11e+08 ga 2315334 I99N-G98HA*-I99H 119.728 3.916 7.888 1.67e+08 ga 1945289 I99N-HB-H 119.873 1.776 7.898 5.70e+07 ga 1080963 A100N-I99HA-A100H 128.067 4.155 8.351 2.44e+08 ga 4020643 A100N-HB*-H 128.635 1.310 8.357 4.95e+08 ga 3783497 T101N-A100HA-T101H 114.696 4.469 8.214 2.94e+08 ga 2798843 V102N-T101HA-V102H 121.138 4.350 8.101 1.01e+08 ga 4079649 V102N-HB-H 121.126 1.967 8.099 1.64e+08 ga 2098678 D103N-V102HA-D103H 124.336 4.334 8.400 2.63e+08 ga 5024290 D103N-V102HG-D103H 124.369 0.848 8.403 7.13e+07 ga 1629579 D103N-HB2-H 124.261 2.648 8.402 7.26e+07 ga 1434166 A104N-D103HA-A104H 122.766 4.575 8.265 1.15e+08 ga 2893379 A104N-D103HB3-A104H 122.832 2.863 8.265 1.77e+08 ga 2821968 A104N-HA-H 122.760 4.134 8.263 6.33e+07 ga 1778960 A104N-HB*-H 122.818 1.377 8.267 3.26e+07 ga 2845567 Q105N-HB*-H 116.986 2.164 8.209 8.34e+07 ga 1558158 Q105N-HG2-H 117.156 2.320 8.205 6.58e+07 ga 1459963 Q105N-HG3-H 117.158 2.012 8.210 1.09e+08 ga 2013632 G106N-HA*-H 109.035 3.904 8.233 1.16e+08 ga 3405298 R107N-HB*-H 121.130 1.784 8.194 4.63e+08 ga 3164802 R107N-HG*-H 121.098 1.573 8.204 7.23e+07 ga 1216077 I108N-R107HA-I108H 122.573 4.302 8.188 1.37e+08 ga 5529106 I108N-HB-H 122.568 1.757 8.188 2.49e+08 ga 3667157 I108N-HG12-H 122.573 1.481 8.184 6.46e+07 ga 1162606 Q109N-I108HA-Q109H 125.602 4.163 8.469 3.38e+08 ga 4954223 Q109N-HA-H 125.474 4.354 8.466 1.07e+08 ga 1739112 I110N-Q109HA-I110H 123.661 4.375 8.276 3.12e+08 ga 5439500 I110N-HB-H 123.694 1.771 8.278 1.48e+08 ga 2491680 V111N-I110HA-V111H 124.916 4.171 8.268 3.07e+08 ga 5855037 N112N-V111HA-N112H 122.709 4.069 8.505 2.32e+08 ga 2740539 N112N-HB3-H 122.812 2.693 8.507 6.07e+07 ga 1519023 K115N-N114HA-K115H 122.613 4.618 8.097 1.45e+08 ga 2395730 K115N-HB3-H 122.593 1.634 8.087 6.36e+07 ga 1162646 A118N-I117HA-A118H 128.463 4.060 8.309 1.80e+08 ga 3598456 A118N-HA-H 128.535 4.273 8.311 3.89e+06 ga 3787156 A119N-A118HA-A119H 123.696 4.258 8.268 1.30e+08 ga 2716808 A119N-HB*-H 123.644 1.349 8.266 1.12e+08 ga 2082554 T121N-HG2*-H 114.365 1.158 8.024 3.55e+07 ga 1181167 I122N-T121HA-I122H 123.051 4.296 8.117 1.17e+08 ga 2461780 N124N-HB*-H 121.084 2.715 8.358 7.76e+07 ga 1468657 I125N-N124HA-I125H 120.472 4.676 7.934 1.42e+08 ga 2963911 I125N-HA-H 120.465 4.111 7.929 3.48e+07 ga 1183969 S126N-I125HA-S126H 118.266 4.076 7.699 4.20e+08 ga 5399870 F127N-S126HA-F127H 121.574 4.438 8.770 3.20e+08 ga 5511862 F127N-S126HB*-F127H 121.605 3.492 8.776 4.17e+07 ga 1053984 F127N-HA-H 121.525 4.574 8.766 5.86e+07 ga 1295888 F127N-HB2-H 121.601 2.824 8.769 1.16e+08 ga 1816879 F127N-HB3-H 121.676 2.978 8.781 2.32e+07 ga 1051146 K128N-F127HA-K128H 125.347 4.585 8.645 3.25e+08 ga 4522450 K128N-HA-H 125.323 4.899 8.646 5.81e+07 ga 1260669 K128N-HB2-H 125.338 1.749 8.639 2.24e+08 ga 1839707 K128N-HB3-H 125.478 1.529 8.641 8.65e+07 ga 1801592 C129N-K128HA-C129H 128.265 4.905 9.118 3.44e+08 ga 7679451 C129N-K128HB3-C129H 128.213 1.509 9.115 -1.85e+08 ga 893096 C129N-K128HG*-C129H 128.295 1.244 9.115 1.00e+08 ga 1960461 C129N-HA-H 128.210 4.364 9.111 6.00e+07 ga 1231049 C129N-HB2-H 128.264 2.752 9.117 1.30e+08 ga 3276289 C129N-HB3-H 128.279 3.343 9.115 1.98e+08 ga 3879950 C129N-M135HB2-C129H 128.280 1.710 9.122 6.21e+07 ga 1176634 C129N-M135HB3-C129H 128.348 1.624 9.109 3.70e+07 ga 1197725 C129N-L142HD*-C129H 128.234 0.971 9.116 2.58e+07 ga 1006944 D130N-C129HA-D130H 129.012 4.340 8.980 1.84e+08 ga 5123478 D130N-HB*-H 129.084 2.729 8.980 4.93e+07 ga 2674234 D130N-V131H-D130H 129.105 9.153 8.980 1.26e+09 ga 1141384 V131N-D130H-V131H 123.310 9.020 9.114 3.84e+07 ga 1926507 V131N-D130HB*-V131H 123.300 2.725 9.112 8.20e+07 ga 1384204 V131N-HA-H 123.337 3.858 9.120 7.82e+07 ga 1467210 V131N-HB-H 123.384 1.241 9.117 1.41e+08 ga 2545944 V131N-HG1*-H 123.375 0.712 9.117 8.95e+07 ga 1873524 V131N-C132H-V131H 123.395 8.216 9.118 1.08e+08 ga 2187315 V131N-D134H-V131H 123.542 8.363 9.121 1.91e+07 ga 867815 C132N-V131H-C132H 118.732 9.121 8.206 1.13e+08 ga 2981930 C132N-V131HB-C132H 118.753 1.269 8.216 1.33e+08 ga 2675027 C132N-HA-H 118.654 5.106 8.208 8.53e+07 ga 1571880 C132N-HB2-H 118.583 3.346 8.211 6.05e+07 ga 1452532 C132N-HB3-H 118.688 2.744 8.212 7.66e+07 ga 1591274 C132N-S133H-C132H 118.708 7.890 8.212 1.30e+08 ga 2354572 C132N-D134HB2-C132H 118.756 2.358 8.213 2.65e+07 ga 845938 S133N-D130HA-S133H 113.560 4.437 7.902 5.60e+07 ga 1046084 S133N-V131H-S133H 113.514 9.101 7.903 1.15e+08 ga 1520082 S133N-C132H-S133H 113.489 8.212 7.900 1.39e+08 ga 2858660 S133N-C132HA-S133H 113.458 5.103 7.899 7.29e+07 ga 1954399 S133N-C132HB2-S133H 113.425 3.455 7.898 9.83e+07 ga 1685964 S133N-HA-H 113.441 4.268 7.899 4.06e+08 ga 7430114 S133N-D134H-S133H 113.422 8.359 7.897 9.60e+07 ga 1727653 D134N-C129HB3-D134H 124.468 3.358 8.351 1.70e+08 ga 1948536 D134N-S133H-D134H 124.521 7.912 8.351 9.03e+07 ga 1756174 D134N-HA-H 124.437 4.321 8.349 1.04e+08 ga 2163914 D134N-HB2-H 124.482 2.314 8.347 2.21e+08 ga 4187526 D134N-HB3-H 124.571 2.047 8.347 6.42e+07 ga 1239913 D134N-M135H-D134H 124.471 7.784 8.344 2.44e+07 ga 960795 M135N-D134HA-M135H 116.723 4.333 7.749 3.26e+08 ga 5724280 M135N-HB3-H 116.678 1.660 7.747 1.42e+08 ga 2777676 F136N-M135HA-F136H 117.368 5.071 8.720 4.22e+08 ga 4393324 F136N-M135HB2-F136H 117.335 1.703 8.728 7.66e+07 ga 1363612 F136N-HA-H 117.300 4.811 8.713 7.65e+07 ga 1507824 F136N-HD*-H 117.532 7.151 8.700 8.66e+07 ga 1969206 H138N-F136HB2-H138H 111.751 2.607 6.620 9.29e+07 ga 1637322 H138N-F136HB3-H138H 111.628 3.086 6.619 8.38e+07 ga 1578646 H138N-P137HD*-H138H 111.535 3.872 6.621 6.00e+07 ga 1240467 H138N-HB2-H 111.714 2.799 6.620 8.75e+07 ga 1524082 H138N-L141HB2-H138H 111.593 1.850 6.623 1.03e+08 ga 1749388 L139N-H138HA-L139H 128.637 4.747 8.359 2.90e+08 ga 3910892 L139N-H138HB2-L139H 128.714 2.794 8.353 5.79e+07 ga 2170756 L139N-H138HB3-L139H 128.724 3.160 8.360 2.60e+08 ga 2290733 L139N-HB2-H 128.635 1.298 8.353 4.12e+05 ga 3199648 L139N-HB3-H 128.661 0.852 8.358 1.72e+08 ga 3491817 L139N-A140H-L139H 128.721 9.425 8.348 7.40e+07 ga 1106879 A140N-H138HB3-A140H 120.256 3.172 9.435 2.63e+07 ga 839442 A140N-HA-H 120.335 4.727 9.442 1.69e+08 ga 2445424 A140N-HB*-H 120.286 1.369 9.434 1.30e+08 ga 2462767 A140N-L141H-A140H 120.233 6.823 9.429 3.29e+07 ga 1148914 L141N-H138HB2-L141H 115.747 2.798 6.814 7.73e+07 ga 1459225 L141N-H138HB3-L141H 115.874 3.197 6.825 8.56e+07 ga 1602091 L141N-A140HB*-L141H 115.825 1.369 6.811 7.54e+07 ga 1827130 L141N-HA-H 115.839 4.062 6.814 1.19e+08 ga 2370959 L141N-HB2-H 115.823 1.838 6.808 1.75e+08 ga 3170807 L141N-HB3-H 115.830 1.623 6.813 7.96e+07 ga 1355873 L141N-HG-H 115.810 1.705 6.815 1.13e+08 ga 2045596 L141N-L142H-L141H 115.848 7.036 6.814 1.53e+08 ga 2916780 L142N-L141H-L142H 122.178 6.818 7.038 1.22e+08 ga 2663233 L142N-L141HB2-L142H 122.116 1.827 7.045 8.55e+07 ga 1545609 L142N-HA-H 122.136 3.212 7.037 9.41e+07 ga 2476824 L142N-HB2-H 122.110 1.252 7.036 9.81e+07 ga 2006789 L142N-HB3-H 122.118 1.962 7.040 1.60e+08 ga 3708254 L142N-HD*-H 122.183 0.972 7.043 8.33e+07 ga 1627691 L142N-N143H-L142H 122.126 8.540 7.037 8.95e+07 ga 2533973 N143N-L139HD*-N143H 117.751 0.714 8.535 4.20e+07 ga 1115107 N143N-L142H-N143H 117.788 7.040 8.540 1.29e+08 ga 3038752 N143N-L142HB2-N143H 117.921 1.303 8.527 1.41e+08 ga 1296753 N143N-L142HB3-N143H 117.815 1.948 8.540 1.92e+08 ga 3122500 N143N-L142HD1*-N143H 117.739 0.991 8.534 7.18e+07 ga 1137118 N143N-L142HG-N143H 118.005 1.525 8.544 8.71e+07 ga 1342105 N143N-HA-H 117.913 4.292 8.537 1.33e+08 ga 2247789 N143N-HB*-H 117.869 2.643 8.538 2.92e+08 ga 5462348 N143N-A144H-N143H 117.851 7.442 8.539 1.28e+08 ga 2637965 N143N-A144HA-N143H 117.907 4.007 8.540 5.48e+07 ga 1488925 A144N-N143H-A144H 121.579 8.548 7.459 7.63e+07 ga 1955634 A144N-N143HA-A144H 121.421 4.294 7.448 6.59e+07 ga 1529754 A144N-N143HB*-A144H 121.630 2.648 7.459 7.63e+07 ga 1744018 A144N-HA-H 121.572 4.035 7.459 2.42e+08 ga 4311698 A144N-HB*-H 121.576 1.373 7.457 3.33e+08 ga 7491938 H145N-A144H-H145H 118.958 7.698 7.455 8.63e+07 ga 1958834 H145N-A144HB*-H145H 118.829 1.374 7.444 1.51e+08 ga 3196911 H145N-HA-H 118.921 4.098 7.442 1.58e+08 ga 2079814 H145N-HB2-H 118.838 2.683 7.446 1.90e+08 ga 3332935 H145N-HB3-H 118.857 3.019 7.446 4.31e+08 ga 4771906 H145N-K146H-H145H 118.983 8.426 7.448 1.21e+08 ga 1689683 H145N-R147H-H145H 119.105 7.082 7.443 8.46e+07 ga 984111 K146N-L142HD1*-K146H 117.221 0.976 8.428 6.38e+07 ga 1643619 K146N-H145H-K146H 117.170 7.453 8.418 1.30e+08 ga 1704273 K146N-H145HB3-K146H 117.204 3.017 8.427 1.32e+08 ga 1785479 K146N-HA-H 117.135 3.672 8.428 8.72e+07 ga 1666026 K146N-HB2-H 117.152 1.931 8.427 1.31e+08 ga 5081968 K146N-HG3-H 117.175 1.811 8.428 1.04e+08 ga 1477650 K146N-R147H-K146H 117.223 7.109 8.427 1.06e+08 ga 1732423 R147N-K146H-R147H 117.606 8.403 7.088 7.72e+07 ga 1060548 R147N-K146HA-R147H 117.477 3.639 7.094 7.49e+07 ga 1202156 R147N-K146HB2-R147H 117.571 1.903 7.089 8.74e+07 ga 1365924 R147N-HA-H 117.612 4.083 7.091 9.81e+07 ga 2337611 R147N-HB2-H 117.636 1.761 7.093 2.53e+08 ga 3951487 R147N-HG*-H 117.548 1.617 7.092 9.74e+07 ga 1365695 R147N-M148H-R147H 117.645 7.717 7.096 9.66e+07 ga 1593888 M148N-R147H-M148H 116.136 7.101 7.720 8.51e+07 ga 1276313 M148N-HA-H 116.190 4.153 7.718 1.35e+08 ga 2065837 M148N-HB*-H 116.087 1.762 7.720 3.10e+08 ga 4058824 M148N-H149H-M148H 116.168 7.273 7.718 1.16e+08 ga 1851458 H149N-K146HA-H149H 116.251 3.682 7.267 8.59e+07 ga 1265510 H149N-M148H-H149H 116.003 7.730 7.288 1.01e+08 ga 1511651 H149N-HB2-H 116.019 3.255 7.284 1.28e+08 ga 2179256 H149N-HD2-H 116.219 6.662 7.281 4.55e+07 ga 1098963 T150N-H149H-T150H 112.746 7.291 7.776 7.64e+07 ga 1695455 D151N-T150HA-D151H 122.444 4.370 8.376 9.02e+07 ga 3192436 D151N-HA-H 122.461 4.623 8.375 9.10e+07 ga 2036226 D151N-HB*-H 122.392 2.635 8.377 9.19e+07 ga 1900135 D151N-G152H-D151H 122.593 8.175 8.376 1880312 G152N-D151H-G152H 109.160 8.382 8.177 7.28e+07 ga 1505900 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 12.0227 ppm . . . 4.697 . . 34600 2 2 . . N 15 N . . 27 ppm . . . 120.500 . . 34600 2 3 . . H 1 H . . 12 ppm . . . 4.697 . . 34600 2 stop_ save_