data_7299 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7299 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'solution structure of mouse Cripto CFC domain' 'Structure analysis' 'An extensive conformational study by NMR of the chemically synthesized CFC domain (96-134 residues) of mouse Cripto' 7299 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7299 _Entry.Title ; Mouse Cripto CFC domain solution structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-09-11 _Entry.Accession_date 2006-10-09 _Entry.Last_release_date 2007-03-06 _Entry.Original_release_date 2007-03-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'NMR solution structure of synthetic CFC domain from mouse Cripto' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Luisa Calvanese . . . 7299 2 Angela Saporito . . . 7299 3 Daniela Marasco . . . 7299 4 Gabriella D'Auria . . . 7299 5 Gabriella Minchiotti . . . 7299 6 Carlo Pedone . . . 7299 7 Livio Paolillo . . . 7299 8 Lucia Falcigno . . . 7299 9 Menotti Ruvo . . . 7299 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Dept. of Chemistry-University Federico II of Naples; IBB' . 7299 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7299 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 239 7299 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-03-06 2006-09-11 original author . 7299 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2J5H 'BMRB Entry Tracking System' 7299 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7299 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17125258 _Citation.Full_citation . _Citation.Title 'Solution structure of mouse Cripto CFC domain and its inactive variant Trp107Ala' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7054 _Citation.Page_last 7062 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Luisa Calvanese . . . 7299 1 2 Angela Saporito . . . 7299 1 3 Daniela Marasco . . . 7299 1 4 Gabriella D'Auria . . . 7299 1 5 Gabriella Minchiotti . . . 7299 1 6 Carlo Pedone . . . 7299 1 7 Livio Paolillo . . . 7299 1 8 Lucia Falcigno . . . 7299 1 9 Menotti Ruvo . . . 7299 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7299 _Assembly.ID 1 _Assembly.Name cfc _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details monomer _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7299 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Mouse Cripto CFC Domain' 1 $CFC . . yes native no no . . . 7299 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 7299 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 7299 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 7299 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CFC _Entity.Sf_category entity _Entity.Sf_framecode CFC _Entity.Entry_ID 7299 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CFC _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XKEHCGSILHGTWLPKKCSL CRCWHGQLHCLIQTFLPGCD X ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq K96-D134 _Entity.Polymer_author_seq_details 'Polypetide is N- and C-terminal protected by acetyl and amide groups, respectively' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; SS bond C99-C117 SS bond C115-C124 SS bond C112-C133 ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2J5H . "Nmr Analysis Of Mouse Cripto Cfc Domain" . . . . . 94.87 41 97.30 97.30 4.16e-16 . . . . 7299 1 2 no DBJ BAE21807 . "unnamed protein product [Mus musculus]" . . . . . 94.87 171 97.30 97.30 8.95e-17 . . . . 7299 1 3 no GB AAA37459 . "cripto [Mus musculus]" . . . . . 94.87 171 97.30 97.30 9.04e-17 . . . . 7299 1 4 no GB AAH52646 . "Tdgf1 protein [Mus musculus]" . . . . . 94.87 171 97.30 97.30 9.82e-17 . . . . 7299 1 5 no GB EDK97205 . "mCG1037923 [Mus musculus]" . . . . . 94.87 171 97.30 97.30 9.13e-17 . . . . 7299 1 6 no GB EDL08985 . "teratocarcinoma-derived growth factor [Mus musculus]" . . . . . 94.87 171 97.30 97.30 9.04e-17 . . . . 7299 1 7 no REF NP_035692 . "teratocarcinoma-derived growth factor precursor [Mus musculus]" . . . . . 94.87 171 97.30 97.30 9.82e-17 . . . . 7299 1 8 no REF XP_006512112 . "PREDICTED: teratocarcinoma-derived growth factor isoform X1 [Mus musculus]" . . . . . 94.87 137 97.30 97.30 1.17e-16 . . . . 7299 1 9 no SP P51865 . "RecName: Full=Teratocarcinoma-derived growth factor; AltName: Full=Cripto growth factor; AltName: Full=Epidermal growth factor-" . . . . . 94.87 171 97.30 97.30 9.04e-17 . . . . 7299 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'CFC binds ALK4 receptor' 7299 1 'Involved in tumor progression' 7299 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CFC . 7299 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'ALK4 ligand' 7299 1 'cysteine-rich motif' 7299 1 'EGF-CFC family' 7299 1 'growth factors' 7299 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 96 ACE . 7299 1 2 96 LYS . 7299 1 3 97 GLU . 7299 1 4 98 HIS . 7299 1 5 99 CYS . 7299 1 6 100 GLY . 7299 1 7 101 SER . 7299 1 8 102 ILE . 7299 1 9 103 LEU . 7299 1 10 104 HIS . 7299 1 11 105 GLY . 7299 1 12 106 THR . 7299 1 13 107 TRP . 7299 1 14 108 LEU . 7299 1 15 109 PRO . 7299 1 16 110 LYS . 7299 1 17 111 LYS . 7299 1 18 112 CYS . 7299 1 19 113 SER . 7299 1 20 114 LEU . 7299 1 21 115 CYS . 7299 1 22 116 ARG . 7299 1 23 117 CYS . 7299 1 24 118 TRP . 7299 1 25 119 HIS . 7299 1 26 120 GLY . 7299 1 27 121 GLN . 7299 1 28 122 LEU . 7299 1 29 123 HIS . 7299 1 30 124 CYS . 7299 1 31 125 LEU . 7299 1 32 126 ILE . 7299 1 33 127 GLN . 7299 1 34 128 THR . 7299 1 35 129 PHE . 7299 1 36 130 LEU . 7299 1 37 131 PRO . 7299 1 38 132 GLY . 7299 1 39 133 CYS . 7299 1 40 134 ASP . 7299 1 41 134 NH2 . 7299 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 . ACE 1 1 7299 1 . LYS 2 2 7299 1 . GLU 3 3 7299 1 . HIS 4 4 7299 1 . CYS 5 5 7299 1 . GLY 6 6 7299 1 . SER 7 7 7299 1 . ILE 8 8 7299 1 . LEU 9 9 7299 1 . HIS 10 10 7299 1 . GLY 11 11 7299 1 . THR 12 12 7299 1 . TRP 13 13 7299 1 . LEU 14 14 7299 1 . PRO 15 15 7299 1 . LYS 16 16 7299 1 . LYS 17 17 7299 1 . CYS 18 18 7299 1 . SER 19 19 7299 1 . LEU 20 20 7299 1 . CYS 21 21 7299 1 . ARG 22 22 7299 1 . CYS 23 23 7299 1 . TRP 24 24 7299 1 . HIS 25 25 7299 1 . GLY 26 26 7299 1 . GLN 27 27 7299 1 . LEU 28 28 7299 1 . HIS 29 29 7299 1 . CYS 30 30 7299 1 . LEU 31 31 7299 1 . ILE 32 32 7299 1 . GLN 33 33 7299 1 . THR 34 34 7299 1 . PHE 35 35 7299 1 . LEU 36 36 7299 1 . PRO 37 37 7299 1 . GLY 38 38 7299 1 . CYS 39 39 7299 1 . ASP 40 40 7299 1 . NH2 41 41 7299 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7299 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CFC . 10090 organism no 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 7299 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 7299 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CFC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7299 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 7299 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 12:43:10 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 7299 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 7299 ACE CC=O SMILES_CANONICAL CACTVS 3.341 7299 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7299 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 7299 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 7299 ACE O=CC SMILES ACDLabs 10.04 7299 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 7299 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7299 ACE 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 C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 7299 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 7299 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 7299 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 7299 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 7299 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 7299 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 7299 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 7299 ACE 2 . SING C CH3 no N 2 . 7299 ACE 3 . SING C H no N 3 . 7299 ACE 4 . SING CH3 H1 no N 4 . 7299 ACE 5 . SING CH3 H2 no N 5 . 7299 ACE 6 . SING CH3 H3 no N 6 . 7299 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 7299 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 12:44:07 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 7299 NH2 N SMILES ACDLabs 10.04 7299 NH2 [NH2] SMILES CACTVS 3.341 7299 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7299 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 7299 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7299 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7299 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 7299 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7299 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7299 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7299 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7299 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 7299 NH2 2 . SING N HN2 no N 2 . 7299 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 7299 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'H2O/D2O 90/10, TSP, pH 6' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CFC . . . 1 $CFC . protein 1.5 . . mM . . . . 7299 1 2 H2O . . . . . . solvent 90 . . % . . . . 7299 1 3 D2O . . . . . . solvent 10 . . % . . . . 7299 1 stop_ save_ ####################### # Sample conditions # ####################### save_solution _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode solution _Sample_condition_list.Entry_ID 7299 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 7299 1 temperature 298 0.2 K 7299 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700_MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700_MHz_spectrometer _NMR_spectrometer.Entry_ID 7299 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7299 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 TOCSY no . . . . . . . . . . 1 $sample . . . 1 $solution . . . 1 $700_MHz_spectrometer . . . . . . . . . . . . . . . . 7299 1 2 NOESY no . . . . . . . . . . 1 $sample . . . 1 $solution . . . 1 $700_MHz_spectrometer . . . . . . . . . . . . . . . . 7299 1 3 DQF-COSY no . . . . . . . . . . 1 $sample . . . 1 $solution . . . 1 $700_MHz_spectrometer . . . . . . . . . . . . . . . . 7299 1 stop_ save_ save_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY _NMR_spec_expt.Entry_ID 7299 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $700_MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 7299 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $700_MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details '100ms, 200ms, and 300ms.' save_ save_DQF-COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode DQF-COSY _NMR_spec_expt.Entry_ID 7299 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $700_MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7299 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7299 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_CFC-chemshift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CFC-chemshift _Assigned_chem_shift_list.Entry_ID 7299 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $solution _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 TOCSY 1 $sample isotropic 7299 1 2 NOESY 1 $sample isotropic 7299 1 3 DQF-COSY 1 $sample isotropic 7299 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS H H 1 8.200 0.01 . 1 . . . . 96 LYS_AC HT1 . 7299 1 2 . 1 1 2 2 LYS HA H 1 4.240 0.01 . 1 . . . . 96 LYS_AC HA . 7299 1 3 . 1 1 2 2 LYS HB2 H 1 1.440 0.01 . 2 . . . . 96 LYS_AC HB2 . 7299 1 4 . 1 1 2 2 LYS HG2 H 1 1.810 0.01 . 2 . . . . 96 LYS_AC HG2 . 7299 1 5 . 1 1 2 2 LYS HD2 H 1 1.720 0.01 . 2 . . . . 96 LYS_AC HD2 . 7299 1 6 . 1 1 2 2 LYS HE3 H 1 3.040 0.01 . 2 . . . . 96 LYS_AC HE2 . 7299 1 7 . 1 1 2 2 LYS HE2 H 1 7.750 0.01 . 2 . . . . 96 LYS_AC HE1 . 7299 1 8 . 1 1 3 3 GLU H H 1 8.330 0.01 . 1 . . . . 97 GLU HN . 7299 1 9 . 1 1 3 3 GLU HA H 1 4.170 0.01 . 1 . . . . 97 GLU HA . 7299 1 10 . 1 1 3 3 GLU HB2 H 1 1.880 0.01 . 2 . . . . 97 GLU HB1 . 7299 1 11 . 1 1 3 3 GLU HB3 H 1 1.970 0.01 . 2 . . . . 97 GLU HB2 . 7299 1 12 . 1 1 3 3 GLU HG2 H 1 1.410 0.01 . 2 . . . . 97 GLU HG1 . 7299 1 13 . 1 1 3 3 GLU HG3 H 1 1.670 0.01 . 2 . . . . 97 GLU HG2 . 7299 1 14 . 1 1 4 4 HIS HA H 1 5.100 0.01 . 1 . . . . 98 HIS HA . 7299 1 15 . 1 1 4 4 HIS HB2 H 1 3.050 0.01 . 2 . . . . 98 HIS HB1 . 7299 1 16 . 1 1 4 4 HIS HB3 H 1 3.260 0.01 . 2 . . . . 98 HIS HB2 . 7299 1 17 . 1 1 4 4 HIS HD2 H 1 8.070 0.01 . 1 . . . . 98 HIS HD2 . 7299 1 18 . 1 1 4 4 HIS HE1 H 1 7.080 0.01 . 1 . . . . 98 HIS HE1 . 7299 1 19 . 1 1 5 5 CYS H H 1 8.950 0.01 . 1 . . . . 99 CYS HN . 7299 1 20 . 1 1 5 5 CYS HA H 1 4.910 0.01 . 1 . . . . 99 CYS HA . 7299 1 21 . 1 1 5 5 CYS HB2 H 1 2.990 0.01 . 2 . . . . 99 CYS HB1 . 7299 1 22 . 1 1 5 5 CYS HB3 H 1 3.170 0.01 . 2 . . . . 99 CYS HB2 . 7299 1 23 . 1 1 6 6 GLY H H 1 8.300 0.01 . 1 . . . . 100 GLY HN . 7299 1 24 . 1 1 6 6 GLY HA2 H 1 3.900 0.01 . 2 . . . . 100 GLY HA1 . 7299 1 25 . 1 1 6 6 GLY HA3 H 1 3.980 0.01 . 2 . . . . 100 GLY HA2 . 7299 1 26 . 1 1 7 7 SER H H 1 8.750 0.01 . 1 . . . . 101 SER HN . 7299 1 27 . 1 1 7 7 SER HA H 1 4.350 0.01 . 1 . . . . 101 SER HA . 7299 1 28 . 1 1 7 7 SER HB2 H 1 3.900 0.01 . 2 . . . . 101 SER HB1 . 7299 1 29 . 1 1 7 7 SER HB3 H 1 4.000 0.01 . 2 . . . . 101 SER HB2 . 7299 1 30 . 1 1 8 8 ILE H H 1 7.650 0.01 . 1 . . . . 102 ILE HN . 7299 1 31 . 1 1 8 8 ILE HA H 1 4.200 0.01 . 1 . . . . 102 ILE HA . 7299 1 32 . 1 1 8 8 ILE HB H 1 2.120 0.01 . 1 . . . . 102 ILE HB . 7299 1 33 . 1 1 8 8 ILE HG12 H 1 1.300 0.01 . 1 . . . . 102 ILE HG11 . 7299 1 34 . 1 1 8 8 ILE HG13 H 1 1.560 0.01 . 1 . . . . 102 ILE HG12 . 7299 1 35 . 1 1 8 8 ILE HG21 H 1 0.910 0.01 . 1 . . . . 102 ILE HG2 . 7299 1 36 . 1 1 8 8 ILE HG22 H 1 0.910 0.01 . 1 . . . . 102 ILE HG2 . 7299 1 37 . 1 1 8 8 ILE HG23 H 1 0.910 0.01 . 1 . . . . 102 ILE HG2 . 7299 1 38 . 1 1 8 8 ILE HD11 H 1 0.890 0.01 . 1 . . . . 102 ILE HD1 . 7299 1 39 . 1 1 8 8 ILE HD12 H 1 0.890 0.01 . 1 . . . . 102 ILE HD1 . 7299 1 40 . 1 1 8 8 ILE HD13 H 1 0.890 0.01 . 1 . . . . 102 ILE HD1 . 7299 1 41 . 1 1 9 9 LEU H H 1 8.020 0.01 . 1 . . . . 103 LEU HN . 7299 1 42 . 1 1 9 9 LEU HA H 1 4.330 0.01 . 1 . . . . 103 LEU HA . 7299 1 43 . 1 1 9 9 LEU HB2 H 1 1.520 0.01 . 2 . . . . 103 LEU HB2 . 7299 1 44 . 1 1 9 9 LEU HG H 1 1.610 0.01 . 1 . . . . 103 LEU HG . 7299 1 45 . 1 1 9 9 LEU HD11 H 1 0.840 0.01 . 2 . . . . 103 LEU HD1 . 7299 1 46 . 1 1 9 9 LEU HD12 H 1 0.840 0.01 . 2 . . . . 103 LEU HD1 . 7299 1 47 . 1 1 9 9 LEU HD13 H 1 0.840 0.01 . 2 . . . . 103 LEU HD1 . 7299 1 48 . 1 1 10 10 HIS H H 1 8.020 0.01 . 1 . . . . 104 HIS HN . 7299 1 49 . 1 1 10 10 HIS HA H 1 3.930 0.01 . 1 . . . . 104 HIS HA . 7299 1 50 . 1 1 10 10 HIS HB2 H 1 2.750 0.01 . 2 . . . . 104 HIS HB1 . 7299 1 51 . 1 1 10 10 HIS HB3 H 1 3.240 0.01 . 2 . . . . 104 HIS HB2 . 7299 1 52 . 1 1 10 10 HIS HD2 H 1 8.200 0.01 . 1 . . . . 104 HIS HD2 . 7299 1 53 . 1 1 10 10 HIS HE1 H 1 6.600 0.01 . 1 . . . . 104 HIS HE1 . 7299 1 54 . 1 1 11 11 GLY H H 1 9.020 0.01 . 1 . . . . 105 GLY HN . 7299 1 55 . 1 1 11 11 GLY HA2 H 1 4.900 0.01 . 2 . . . . 105 GLY HA2 . 7299 1 56 . 1 1 12 12 THR H H 1 7.600 0.01 . 1 . . . . 106 THR HN . 7299 1 57 . 1 1 12 12 THR HA H 1 3.900 0.01 . 1 . . . . 106 THR HA . 7299 1 58 . 1 1 12 12 THR HB H 1 4.370 0.01 . 1 . . . . 106 THR HB . 7299 1 59 . 1 1 12 12 THR HG21 H 1 1.270 0.01 . 1 . . . . 106 THR HG2 . 7299 1 60 . 1 1 12 12 THR HG22 H 1 1.270 0.01 . 1 . . . . 106 THR HG2 . 7299 1 61 . 1 1 12 12 THR HG23 H 1 1.270 0.01 . 1 . . . . 106 THR HG2 . 7299 1 62 . 1 1 13 13 TRP HA H 1 5.400 0.01 . 1 . . . . 107 TRP HA . 7299 1 63 . 1 1 13 13 TRP HB2 H 1 2.980 0.01 . 2 . . . . 107 TRP HB1 . 7299 1 64 . 1 1 13 13 TRP HB3 H 1 3.120 0.01 . 2 . . . . 107 TRP HB2 . 7299 1 65 . 1 1 13 13 TRP HD1 H 1 7.240 0.01 . 1 . . . . 107 TRP HD1 . 7299 1 66 . 1 1 13 13 TRP HE1 H 1 10.100 0.01 . 1 . . . . 107 TRP HE1 . 7299 1 67 . 1 1 13 13 TRP HE3 H 1 7.300 0.01 . 1 . . . . 107 TRP HE3 . 7299 1 68 . 1 1 13 13 TRP HZ2 H 1 7.080 0.01 . 1 . . . . 107 TRP HZ2 . 7299 1 69 . 1 1 13 13 TRP HZ3 H 1 6.890 0.01 . 1 . . . . 107 TRP HZ3 . 7299 1 70 . 1 1 13 13 TRP HH2 H 1 7.380 0.01 . 1 . . . . 107 TRP HH2 . 7299 1 71 . 1 1 14 14 LEU H H 1 9.330 0.01 . 1 . . . . 108 LEU HN . 7299 1 72 . 1 1 14 14 LEU HA H 1 5.000 0.01 . 1 . . . . 108 LEU HA . 7299 1 73 . 1 1 14 14 LEU HB2 H 1 1.420 0.01 . 2 . . . . 108 LEU HB1 . 7299 1 74 . 1 1 14 14 LEU HB3 H 1 1.680 0.01 . 2 . . . . 108 LEU HB2 . 7299 1 75 . 1 1 14 14 LEU HG H 1 1.520 0.01 . 1 . . . . 108 LEU HG . 7299 1 76 . 1 1 14 14 LEU HD11 H 1 0.940 0.01 . 2 . . . . 108 LEU HD1 . 7299 1 77 . 1 1 14 14 LEU HD12 H 1 0.940 0.01 . 2 . . . . 108 LEU HD1 . 7299 1 78 . 1 1 14 14 LEU HD13 H 1 0.940 0.01 . 2 . . . . 108 LEU HD1 . 7299 1 79 . 1 1 14 14 LEU HD21 H 1 0.880 0.01 . 2 . . . . 108 LEU HD2 . 7299 1 80 . 1 1 14 14 LEU HD22 H 1 0.880 0.01 . 2 . . . . 108 LEU HD2 . 7299 1 81 . 1 1 14 14 LEU HD23 H 1 0.880 0.01 . 2 . . . . 108 LEU HD2 . 7299 1 82 . 1 1 15 15 PRO HA H 1 4.870 0.01 . 1 . . . . 109 PRO HA . 7299 1 83 . 1 1 15 15 PRO HB2 H 1 2.090 0.01 . 2 . . . . 109 PRO HB1 . 7299 1 84 . 1 1 15 15 PRO HB3 H 1 2.380 0.01 . 2 . . . . 109 PRO HB2 . 7299 1 85 . 1 1 15 15 PRO HG2 H 1 2.180 0.01 . 2 . . . . 109 PRO HG1 . 7299 1 86 . 1 1 15 15 PRO HG3 H 1 2.300 0.01 . 2 . . . . 109 PRO HG2 . 7299 1 87 . 1 1 15 15 PRO HD2 H 1 3.820 0.01 . 2 . . . . 109 PRO HD1 . 7299 1 88 . 1 1 15 15 PRO HD3 H 1 3.940 0.01 . 2 . . . . 109 PRO HD2 . 7299 1 89 . 1 1 16 16 LYS H H 1 8.400 0.01 . 1 . . . . 110 LYS HN . 7299 1 90 . 1 1 16 16 LYS HA H 1 4.590 0.01 . 1 . . . . 110 LYS HA . 7299 1 91 . 1 1 16 16 LYS HB2 H 1 1.700 0.01 . 2 . . . . 110 LYS HB1 . 7299 1 92 . 1 1 16 16 LYS HB3 H 1 1.920 0.01 . 2 . . . . 110 LYS HB2 . 7299 1 93 . 1 1 16 16 LYS HG2 H 1 1.370 0.01 . 2 . . . . 110 LYS HG2 . 7299 1 94 . 1 1 16 16 LYS HD2 H 1 1.920 0.01 . 2 . . . . 110 LYS HD2 . 7299 1 95 . 1 1 16 16 LYS HE2 H 1 3.040 0.01 . 2 . . . . 110 LYS HE2 . 7299 1 96 . 1 1 16 16 LYS HZ1 H 1 7.750 0.01 . 1 . . . . 110 LYS HZ . 7299 1 97 . 1 1 16 16 LYS HZ2 H 1 7.750 0.01 . 1 . . . . 110 LYS HZ . 7299 1 98 . 1 1 16 16 LYS HZ3 H 1 7.750 0.01 . 1 . . . . 110 LYS HZ . 7299 1 99 . 1 1 17 17 LYS H H 1 8.260 0.01 . 1 . . . . 111 LYS HN . 7299 1 100 . 1 1 17 17 LYS HA H 1 4.270 0.01 . 1 . . . . 111 LYS HA . 7299 1 101 . 1 1 17 17 LYS HB2 H 1 1.760 0.01 . 2 . . . . 111 LYS HB2 . 7299 1 102 . 1 1 17 17 LYS HG2 H 1 1.460 0.01 . 2 . . . . 111 LYS HG2 . 7299 1 103 . 1 1 17 17 LYS HD2 H 1 1.760 0.01 . 2 . . . . 111 LYS HD2 . 7299 1 104 . 1 1 17 17 LYS HE2 H 1 3.040 0.01 . 2 . . . . 111 LYS HE2 . 7299 1 105 . 1 1 17 17 LYS HZ1 H 1 7.750 0.01 . 1 . . . . 111 LYS HZ . 7299 1 106 . 1 1 17 17 LYS HZ2 H 1 7.750 0.01 . 1 . . . . 111 LYS HZ . 7299 1 107 . 1 1 17 17 LYS HZ3 H 1 7.750 0.01 . 1 . . . . 111 LYS HZ . 7299 1 108 . 1 1 18 18 CYS H H 1 8.490 0.01 . 1 . . . . 112 CYS HN . 7299 1 109 . 1 1 18 18 CYS HA H 1 4.620 0.01 . 1 . . . . 112 CYS HA . 7299 1 110 . 1 1 18 18 CYS HB2 H 1 2.710 0.01 . 2 . . . . 112 CYS HB2 . 7299 1 111 . 1 1 19 19 SER H H 1 7.750 0.01 . 1 . . . . 113 SER HN . 7299 1 112 . 1 1 19 19 SER HA H 1 4.980 0.01 . 1 . . . . 113 SER HA . 7299 1 113 . 1 1 19 19 SER HB2 H 1 3.590 0.01 . 2 . . . . 113 SER HB1 . 7299 1 114 . 1 1 19 19 SER HB3 H 1 3.720 0.01 . 2 . . . . 113 SER HB2 . 7299 1 115 . 1 1 20 20 LEU H H 1 8.150 0.01 . 1 . . . . 114 LEU HN . 7299 1 116 . 1 1 20 20 LEU HA H 1 4.390 0.01 . 1 . . . . 114 LEU HA . 7299 1 117 . 1 1 20 20 LEU HB2 H 1 1.560 0.01 . 2 . . . . 114 LEU HB2 . 7299 1 118 . 1 1 20 20 LEU HG H 1 1.560 0.01 . 1 . . . . 114 LEU HG . 7299 1 119 . 1 1 20 20 LEU HD11 H 1 0.900 0.01 . 2 . . . . 114 LEU HD1 . 7299 1 120 . 1 1 20 20 LEU HD12 H 1 0.900 0.01 . 2 . . . . 114 LEU HD1 . 7299 1 121 . 1 1 20 20 LEU HD13 H 1 0.900 0.01 . 2 . . . . 114 LEU HD1 . 7299 1 122 . 1 1 21 21 CYS H H 1 8.530 0.01 . 1 . . . . 115 CYS HN . 7299 1 123 . 1 1 21 21 CYS HA H 1 5.840 0.01 . 1 . . . . 115 CYS HA . 7299 1 124 . 1 1 21 21 CYS HB2 H 1 2.630 0.01 . 2 . . . . 115 CYS HB1 . 7299 1 125 . 1 1 21 21 CYS HB3 H 1 3.310 0.01 . 2 . . . . 115 CYS HB2 . 7299 1 126 . 1 1 22 22 ARG H H 1 9.020 0.01 . 1 . . . . 116 ARG HN . 7299 1 127 . 1 1 22 22 ARG HA H 1 4.810 0.01 . 1 . . . . 116 ARG HA . 7299 1 128 . 1 1 22 22 ARG HB2 H 1 1.740 0.01 . 2 . . . . 116 ARG HB2 . 7299 1 129 . 1 1 22 22 ARG HG2 H 1 1.340 0.01 . 2 . . . . 116 ARG HG1 . 7299 1 130 . 1 1 22 22 ARG HG3 H 1 1.460 0.01 . 2 . . . . 116 ARG HG2 . 7299 1 131 . 1 1 22 22 ARG HD2 H 1 3.120 0.01 . 2 . . . . 116 ARG HD2 . 7299 1 132 . 1 1 22 22 ARG HE H 1 7.220 0.01 . 1 . . . . 116 ARG HE . 7299 1 133 . 1 1 23 23 CYS H H 1 8.420 0.01 . 1 . . . . 117 CYS HN . 7299 1 134 . 1 1 23 23 CYS HA H 1 4.990 0.01 . 1 . . . . 117 CYS HA . 7299 1 135 . 1 1 23 23 CYS HB2 H 1 2.650 0.01 . 2 . . . . 117 CYS HB1 . 7299 1 136 . 1 1 23 23 CYS HB3 H 1 3.030 0.01 . 2 . . . . 117 CYS HB2 . 7299 1 137 . 1 1 24 24 TRP H H 1 9.620 0.01 . 1 . . . . 118 TRP HN . 7299 1 138 . 1 1 24 24 TRP HA H 1 5.200 0.01 . 1 . . . . 118 TRP HA . 7299 1 139 . 1 1 24 24 TRP HB2 H 1 2.650 0.01 . 2 . . . . 118 TRP HB1 . 7299 1 140 . 1 1 24 24 TRP HB3 H 1 3.410 0.01 . 2 . . . . 118 TRP HB2 . 7299 1 141 . 1 1 24 24 TRP HD1 H 1 7.630 0.01 . 1 . . . . 118 TRP HD1 . 7299 1 142 . 1 1 24 24 TRP HE1 H 1 10.400 0.01 . 1 . . . . 118 TRP HE1 . 7299 1 143 . 1 1 24 24 TRP HE3 H 1 7.250 0.01 . 1 . . . . 118 TRP HE3 . 7299 1 144 . 1 1 24 24 TRP HZ2 H 1 7.380 0.01 . 1 . . . . 118 TRP HZ2 . 7299 1 145 . 1 1 24 24 TRP HZ3 H 1 6.900 0.01 . 1 . . . . 118 TRP HZ3 . 7299 1 146 . 1 1 24 24 TRP HH2 H 1 7.080 0.01 . 1 . . . . 118 TRP HH2 . 7299 1 147 . 1 1 25 25 HIS H H 1 8.580 0.01 . 1 . . . . 119 HIS HN . 7299 1 148 . 1 1 25 25 HIS HA H 1 4.310 0.01 . 1 . . . . 119 HIS HA . 7299 1 149 . 1 1 25 25 HIS HB2 H 1 3.380 0.01 . 2 . . . . 119 HIS HB2 . 7299 1 150 . 1 1 25 25 HIS HD2 H 1 8.040 0.01 . 1 . . . . 119 HIS HD2 . 7299 1 151 . 1 1 25 25 HIS HE1 H 1 6.550 0.01 . 1 . . . . 119 HIS HE1 . 7299 1 152 . 1 1 26 26 GLY HA2 H 1 3.510 0.01 . 2 . . . . 120 GLY HA1 . 7299 1 153 . 1 1 26 26 GLY HA3 H 1 4.130 0.01 . 2 . . . . 120 GLY HA2 . 7299 1 154 . 1 1 27 27 GLN H H 1 7.570 0.01 . 1 . . . . 121 GLN HN . 7299 1 155 . 1 1 27 27 GLN HA H 1 4.590 0.01 . 1 . . . . 121 GLN HA . 7299 1 156 . 1 1 27 27 GLN HB2 H 1 2.030 0.01 . 2 . . . . 121 GLN HB1 . 7299 1 157 . 1 1 27 27 GLN HB3 H 1 2.230 0.01 . 2 . . . . 121 GLN HB2 . 7299 1 158 . 1 1 27 27 GLN HG2 H 1 1.910 0.01 . 2 . . . . 121 GLN HG1 . 7299 1 159 . 1 1 27 27 GLN HG3 H 1 2.310 0.01 . 2 . . . . 121 GLN HG2 . 7299 1 160 . 1 1 27 27 GLN HE21 H 1 8.400 0.01 . 2 . . . . 121 GLN HE21 . 7299 1 161 . 1 1 27 27 GLN HE22 H 1 6.740 0.01 . 2 . . . . 121 GLN HE22 . 7299 1 162 . 1 1 28 28 LEU H H 1 8.680 0.01 . 1 . . . . 122 LEU HN . 7299 1 163 . 1 1 28 28 LEU HA H 1 4.750 0.01 . 1 . . . . 122 LEU HA . 7299 1 164 . 1 1 28 28 LEU HB2 H 1 1.510 0.01 . 2 . . . . 122 LEU HB2 . 7299 1 165 . 1 1 28 28 LEU HG H 1 1.510 0.01 . 1 . . . . 122 LEU HG . 7299 1 166 . 1 1 28 28 LEU HD11 H 1 0.810 0.01 . 2 . . . . 122 LEU HD1 . 7299 1 167 . 1 1 28 28 LEU HD12 H 1 0.810 0.01 . 2 . . . . 122 LEU HD1 . 7299 1 168 . 1 1 28 28 LEU HD13 H 1 0.810 0.01 . 2 . . . . 122 LEU HD1 . 7299 1 169 . 1 1 29 29 HIS HA H 1 4.830 0.01 . 1 . . . . 123 HIS HA . 7299 1 170 . 1 1 29 29 HIS HB2 H 1 2.800 0.01 . 2 . . . . 123 HIS HB1 . 7299 1 171 . 1 1 29 29 HIS HB3 H 1 3.370 0.01 . 2 . . . . 123 HIS HB2 . 7299 1 172 . 1 1 29 29 HIS HD2 H 1 8.540 0.01 . 1 . . . . 123 HIS HD2 . 7299 1 173 . 1 1 30 30 CYS HA H 1 5.520 0.01 . 1 . . . . 124 CYS HA . 7299 1 174 . 1 1 30 30 CYS HB2 H 1 2.780 0.01 . 2 . . . . 124 CYS HB1 . 7299 1 175 . 1 1 30 30 CYS HB3 H 1 3.100 0.01 . 2 . . . . 124 CYS HB2 . 7299 1 176 . 1 1 31 31 LEU H H 1 8.950 0.01 . 1 . . . . 125 LEU HN . 7299 1 177 . 1 1 31 31 LEU HA H 1 5.020 0.01 . 1 . . . . 125 LEU HA . 7299 1 178 . 1 1 31 31 LEU HB2 H 1 1.760 0.01 . 2 . . . . 125 LEU HB1 . 7299 1 179 . 1 1 31 31 LEU HB3 H 1 1.800 0.01 . 2 . . . . 125 LEU HB2 . 7299 1 180 . 1 1 31 31 LEU HG H 1 1.920 0.01 . 1 . . . . 125 LEU HG . 7299 1 181 . 1 1 31 31 LEU HD11 H 1 1.140 0.01 . 2 . . . . 125 LEU HD1 . 7299 1 182 . 1 1 31 31 LEU HD12 H 1 1.140 0.01 . 2 . . . . 125 LEU HD1 . 7299 1 183 . 1 1 31 31 LEU HD13 H 1 1.140 0.01 . 2 . . . . 125 LEU HD1 . 7299 1 184 . 1 1 32 32 ILE HA H 1 4.560 0.01 . 1 . . . . 126 ILE HA . 7299 1 185 . 1 1 32 32 ILE HB H 1 2.200 0.01 . 2 . . . . 126 ILE HB1 . 7299 1 186 . 1 1 32 32 ILE HG12 H 1 1.980 0.01 . 1 . . . . 126 ILE HG1 . 7299 1 187 . 1 1 32 32 ILE HG13 H 1 1.980 0.01 . 1 . . . . 126 ILE HG1 . 7299 1 188 . 1 1 32 32 ILE HG21 H 1 2.120 0.01 . 1 . . . . 126 ILE HG2 . 7299 1 189 . 1 1 32 32 ILE HG22 H 1 2.120 0.01 . 1 . . . . 126 ILE HG2 . 7299 1 190 . 1 1 32 32 ILE HG23 H 1 2.120 0.01 . 1 . . . . 126 ILE HG2 . 7299 1 191 . 1 1 32 32 ILE HD11 H 1 3.810 0.01 . 1 . . . . 126 ILE HD1 . 7299 1 192 . 1 1 32 32 ILE HD12 H 1 3.810 0.01 . 1 . . . . 126 ILE HD1 . 7299 1 193 . 1 1 32 32 ILE HD13 H 1 3.810 0.01 . 1 . . . . 126 ILE HD1 . 7299 1 194 . 1 1 33 33 GLN H H 1 8.550 0.01 . 1 . . . . 127 GLN HN . 7299 1 195 . 1 1 33 33 GLN HA H 1 4.300 0.01 . 1 . . . . 127 GLN HA . 7299 1 196 . 1 1 33 33 GLN HB2 H 1 2.760 0.01 . 2 . . . . 127 GLN HB2 . 7299 1 197 . 1 1 33 33 GLN HG2 H 1 1.970 0.01 . 2 . . . . 127 GLN HG1 . 7299 1 198 . 1 1 33 33 GLN HG3 H 1 2.240 0.01 . 2 . . . . 127 GLN HG2 . 7299 1 199 . 1 1 33 33 GLN HE21 H 1 7.530 0.01 . 2 . . . . 127 GLN HE21 . 7299 1 200 . 1 1 33 33 GLN HE22 H 1 6.880 0.01 . 2 . . . . 127 GLN HE22 . 7299 1 201 . 1 1 34 34 THR H H 1 8.080 0.01 . 1 . . . . 128 THR HN . 7299 1 202 . 1 1 34 34 THR HA H 1 4.360 0.01 . 1 . . . . 128 THR HA . 7299 1 203 . 1 1 34 34 THR HB H 1 4.220 0.01 . 1 . . . . 128 THR HB . 7299 1 204 . 1 1 34 34 THR HG21 H 1 1.180 0.01 . 1 . . . . 128 THR HG2 . 7299 1 205 . 1 1 34 34 THR HG22 H 1 1.180 0.01 . 1 . . . . 128 THR HG2 . 7299 1 206 . 1 1 34 34 THR HG23 H 1 1.180 0.01 . 1 . . . . 128 THR HG2 . 7299 1 207 . 1 1 35 35 PHE HA H 1 4.140 0.01 . 1 . . . . 129 PHE HA . 7299 1 208 . 1 1 35 35 PHE HB2 H 1 3.060 0.01 . 2 . . . . 129 PHE HB1 . 7299 1 209 . 1 1 35 35 PHE HB3 H 1 3.260 0.01 . 2 . . . . 129 PHE HB2 . 7299 1 210 . 1 1 35 35 PHE HD1 H 1 7.380 0.01 . 3 . . . . 129 PHE HD1 . 7299 1 211 . 1 1 35 35 PHE HE1 H 1 7.590 0.01 . 3 . . . . 129 PHE HE1 . 7299 1 212 . 1 1 35 35 PHE HZ H 1 7.480 0.01 . 1 . . . . 129 PHE HZ . 7299 1 213 . 1 1 36 36 LEU H H 1 7.510 0.01 . 1 . . . . 130 LEU HN . 7299 1 214 . 1 1 36 36 LEU HA H 1 4.640 0.01 . 1 . . . . 130 LEU HA . 7299 1 215 . 1 1 36 36 LEU HB2 H 1 1.550 0.01 . 2 . . . . 130 LEU HB2 . 7299 1 216 . 1 1 36 36 LEU HG H 1 1.550 0.01 . 1 . . . . 130 LEU HG . 7299 1 217 . 1 1 36 36 LEU HD11 H 1 0.920 0.01 . 2 . . . . 130 LEU HD1 . 7299 1 218 . 1 1 36 36 LEU HD12 H 1 0.920 0.01 . 2 . . . . 130 LEU HD1 . 7299 1 219 . 1 1 36 36 LEU HD13 H 1 0.920 0.01 . 2 . . . . 130 LEU HD1 . 7299 1 220 . 1 1 36 36 LEU HD21 H 1 0.870 0.01 . 2 . . . . 130 LEU HD2 . 7299 1 221 . 1 1 36 36 LEU HD22 H 1 0.870 0.01 . 2 . . . . 130 LEU HD2 . 7299 1 222 . 1 1 36 36 LEU HD23 H 1 0.870 0.01 . 2 . . . . 130 LEU HD2 . 7299 1 223 . 1 1 37 37 PRO HA H 1 4.370 0.01 . 1 . . . . 131 PRO HA . 7299 1 224 . 1 1 37 37 PRO HB2 H 1 2.080 0.01 . 2 . . . . 131 PRO HB1 . 7299 1 225 . 1 1 37 37 PRO HB3 H 1 2.400 0.01 . 2 . . . . 131 PRO HB2 . 7299 1 226 . 1 1 37 37 PRO HG2 H 1 1.960 0.01 . 2 . . . . 131 PRO HG1 . 7299 1 227 . 1 1 37 37 PRO HG3 H 1 2.310 0.01 . 2 . . . . 131 PRO HG2 . 7299 1 228 . 1 1 37 37 PRO HD2 H 1 3.620 0.01 . 2 . . . . 131 PRO HD1 . 7299 1 229 . 1 1 37 37 PRO HD3 H 1 3.930 0.01 . 2 . . . . 131 PRO HD2 . 7299 1 230 . 1 1 38 38 GLY H H 1 8.860 0.01 . 1 . . . . 132 GLY HN . 7299 1 231 . 1 1 38 38 GLY HA2 H 1 3.860 0.01 . 2 . . . . 132 GLY HA1 . 7299 1 232 . 1 1 38 38 GLY HA3 H 1 4.200 0.01 . 2 . . . . 132 GLY HA2 . 7299 1 233 . 1 1 39 39 CYS H H 1 7.830 0.01 . 1 . . . . 133 CYS HN . 7299 1 234 . 1 1 39 39 CYS HA H 1 4.850 0.01 . 1 . . . . 133 CYS HA . 7299 1 235 . 1 1 39 39 CYS HB2 H 1 2.940 0.01 . 2 . . . . 133 CYS HB1 . 7299 1 236 . 1 1 39 39 CYS HB3 H 1 3.130 0.01 . 2 . . . . 133 CYS HB2 . 7299 1 237 . 1 1 40 40 ASP HA H 1 4.610 0.01 . 1 . . . . 134 ASP_NH2 HA . 7299 1 238 . 1 1 40 40 ASP HB2 H 1 2.780 0.01 . 2 . . . . 134 ASP_NH2 HB2 . 7299 1 239 . 1 1 41 41 NH2 HN1 H 1 8.580 0.01 . 1 . . . . 134 ASP_NH2 HN . 7299 1 stop_ save_