data_16056 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16056 _Entry.Title ; STRUCTURAL AND FUNCTIONAL ANALYSIS OF TM XI OF THE NHE1 ISOFORM OF THE NA+/H+ EXCHANGER ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-09 _Entry.Accession_date 2008-12-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Brian Lee . L. . 16056 2 Xiuju Li . . . 16056 3 Yongsheng Liu . . . 16056 4 Brian Sykes . D. . 16056 5 Larry Fliegel . . . 16056 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID transmembrane . 16056 peptide . 16056 NHE1 . 16056 micelle . 16056 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16056 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 208 16056 '13C chemical shifts' 46 16056 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 3 . . 2013-10-10 2008-12-09 update author 'update residue sequence' 16056 2 . . 2009-04-22 2008-12-09 update author 'complete entry citation' 16056 1 . . 2009-01-21 2008-12-09 original author 'original release' 16056 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16056 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19176522 _Citation.Full_citation . _Citation.Title 'Structural and Functional Analysis of TM XI of the NHE1 Isoform of the Na+/H+ Exchanger' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 284 _Citation.Journal_issue 17 _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 11546 _Citation.Page_last 11556 _Citation.Year 2009 _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 Brian Lee . L. . 16056 1 2 Xiuju Li . . . 16056 1 3 Yongsheng Liu . . . 16056 1 4 Brian Sykes . D. . 16056 1 5 Larry Fliegel . . . 16056 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 16056 1 micelle 16056 1 transmembrane 16056 1 'Na+/H+ exchanger' 16056 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16056 _Assembly.ID 1 _Assembly.Name TMXI _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 2858 _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 TMXI 1 $TMXI A . yes native no no . . . 16056 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TMXI _Entity.Sf_category entity _Entity.Sf_framecode TMXI _Entity.Entry_ID 16056 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TMXI _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 ; XKDQFIIAYGGLRGAIAFSL GYLLDKKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N terminal acetate cap, C terminal NH2 cap' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'NHE1 transmembrane segment XI' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2860.407 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KBV . "Structural And Functional Analysis Of Tm Xi Of The Nhe1 Isoform Of The Na+H+ EXCHANGER" . . . . . 92.86 28 100.00 100.00 1.93e-07 . . . . 16056 1 2 no DBJ BAE29332 . "unnamed protein product [Mus musculus]" . . . . . 92.86 820 100.00 100.00 8.26e-08 . . . . 16056 1 3 no DBJ BAE32882 . "unnamed protein product [Mus musculus]" . . . . . 92.86 820 100.00 100.00 8.26e-08 . . . . 16056 1 4 no DBJ BAE38221 . "unnamed protein product [Mus musculus]" . . . . . 92.86 549 100.00 100.00 1.70e-07 . . . . 16056 1 5 no DBJ BAG36869 . "unnamed protein product [Homo sapiens]" . . . . . 92.86 815 100.00 100.00 8.24e-08 . . . . 16056 1 6 no DBJ BAG62158 . "unnamed protein product [Homo sapiens]" . . . . . 92.86 476 100.00 100.00 5.86e-08 . . . . 16056 1 7 no EMBL CAA10507 . "sodium proton exchanger [Bos taurus]" . . . . . 92.86 141 100.00 100.00 6.08e-08 . . . . 16056 1 8 no EMBL CAA42558 . "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" . . . . . 92.86 816 100.00 100.00 8.24e-08 . . . . 16056 1 9 no EMBL CAA43721 . "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" . . . . . 92.86 816 100.00 100.00 8.24e-08 . . . . 16056 1 10 no EMBL CAA69925 . "Na+/H+ antiporter [Xenopus laevis]" . . . . . 85.71 781 100.00 100.00 1.66e-06 . . . . 16056 1 11 no GB AAA91483 . "Na+/H+ antiporter protein [Bos taurus]" . . . . . 92.86 817 100.00 100.00 8.25e-08 . . . . 16056 1 12 no GB AAA92976 . "Na+/H+ exchanger [Mus musculus]" . . . . . 92.86 820 100.00 100.00 8.26e-08 . . . . 16056 1 13 no GB AAA98479 . "sodium-hydrogen exchange protein-isoform 1 [Rattus norvegicus]" . . . . . 92.86 820 100.00 100.00 8.26e-08 . . . . 16056 1 14 no GB AAB59460 . "Na/H antiporter [Homo sapiens]" . . . . . 92.86 815 100.00 100.00 8.24e-08 . . . . 16056 1 15 no GB AAC60606 . "Na+/H+ exchanger NHE-1 isoform [Homo sapiens]" . . . . . 92.86 815 100.00 100.00 8.24e-08 . . . . 16056 1 16 no REF NP_001081553 . "solute carrier family 9, subfamily A (NHE1, cation proton antiporter 1), member 1 [Xenopus laevis]" . . . . . 85.71 781 100.00 100.00 1.66e-06 . . . . 16056 1 17 no REF NP_001095191 . "sodium/hydrogen exchanger 1 [Oryctolagus cuniculus]" . . . . . 92.86 816 100.00 100.00 8.24e-08 . . . . 16056 1 18 no REF NP_001273957 . "sodium/hydrogen exchanger 1 [Canis lupus familiaris]" . . . . . 92.86 816 100.00 100.00 8.24e-08 . . . . 16056 1 19 no REF NP_003038 . "sodium/hydrogen exchanger 1 [Homo sapiens]" . . . . . 92.86 815 100.00 100.00 8.24e-08 . . . . 16056 1 20 no REF NP_036784 . "sodium/hydrogen exchanger 1 [Rattus norvegicus]" . . . . . 92.86 820 100.00 100.00 8.26e-08 . . . . 16056 1 21 no SP P19634 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=APNH; AltName: Full=Na(+)/H(+) antiporter, amiloride-sensitive; AltNam" . . . . . 92.86 815 100.00 100.00 8.24e-08 . . . . 16056 1 22 no SP P23791 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 92.86 816 100.00 100.00 8.24e-08 . . . . 16056 1 23 no SP P26431 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 92.86 820 100.00 100.00 8.26e-08 . . . . 16056 1 24 no SP Q28036 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 92.86 817 100.00 100.00 8.25e-08 . . . . 16056 1 25 no SP Q61165 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 92.86 820 100.00 100.00 8.26e-08 . . . . 16056 1 26 no TPG DAA32066 . "TPA: sodium/hydrogen exchanger 1 [Bos taurus]" . . . . . 92.86 818 100.00 100.00 8.25e-08 . . . . 16056 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 1 447 ACE . 16056 1 2 447 LYS . 16056 1 3 448 ASP . 16056 1 4 449 GLN . 16056 1 5 450 PHE . 16056 1 6 451 ILE . 16056 1 7 452 ILE . 16056 1 8 453 ALA . 16056 1 9 454 TYR . 16056 1 10 455 GLY . 16056 1 11 456 GLY . 16056 1 12 457 LEU . 16056 1 13 458 ARG . 16056 1 14 459 GLY . 16056 1 15 460 ALA . 16056 1 16 461 ILE . 16056 1 17 462 ALA . 16056 1 18 463 PHE . 16056 1 19 464 SER . 16056 1 20 465 LEU . 16056 1 21 466 GLY . 16056 1 22 467 TYR . 16056 1 23 468 LEU . 16056 1 24 469 LEU . 16056 1 25 470 ASP . 16056 1 26 471 LYS . 16056 1 27 472 LYS . 16056 1 28 472 NH2 . 16056 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 16056 1 . LYS 2 2 16056 1 . ASP 3 3 16056 1 . GLN 4 4 16056 1 . PHE 5 5 16056 1 . ILE 6 6 16056 1 . ILE 7 7 16056 1 . ALA 8 8 16056 1 . TYR 9 9 16056 1 . GLY 10 10 16056 1 . GLY 11 11 16056 1 . LEU 12 12 16056 1 . ARG 13 13 16056 1 . GLY 14 14 16056 1 . ALA 15 15 16056 1 . ILE 16 16 16056 1 . ALA 17 17 16056 1 . PHE 18 18 16056 1 . SER 19 19 16056 1 . LEU 20 20 16056 1 . GLY 21 21 16056 1 . TYR 22 22 16056 1 . LEU 23 23 16056 1 . LEU 24 24 16056 1 . ASP 25 25 16056 1 . LYS 26 26 16056 1 . LYS 27 27 16056 1 . NH2 28 28 16056 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 16056 _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 $TMXI . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16056 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 16056 _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 $TMXI . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16056 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 16056 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 . _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 16056 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 16056 ACE CC=O SMILES_CANONICAL CACTVS 3.341 16056 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16056 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 16056 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 16056 ACE O=CC SMILES ACDLabs 10.04 16056 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 16056 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16056 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 C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 16056 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 16056 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 16056 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 16056 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 16056 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 16056 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 16056 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 . 16056 ACE 2 . SING C CH3 no N 2 . 16056 ACE 3 . SING C H no N 3 . 16056 ACE 4 . SING CH3 H1 no N 4 . 16056 ACE 5 . SING CH3 H2 no N 5 . 16056 ACE 6 . SING CH3 H3 no N 6 . 16056 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 16056 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 16056 NH2 N SMILES ACDLabs 10.04 16056 NH2 [NH2] SMILES CACTVS 3.341 16056 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 16056 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 16056 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16056 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 16056 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 16056 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16056 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 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 16056 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 16056 NH2 N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 16056 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 . 16056 NH2 2 . SING N HN2 no N 2 . 16056 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16056 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 DPC 'natural abundance' . . . . . . 150 . . mM . . . . 16056 1 2 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 16056 1 3 TMXI 'natural abundance' . . 1 $TMXI . . 2 . . mM . . . . 16056 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16056 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16056 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16056 _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 temperature 303 . K 16056 1 pH 5 . pH 16056 1 pressure 1 . atm 16056 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16056 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.19 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16056 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16056 1 refinement 16056 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 16056 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16056 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16056 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16056 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16056 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16056 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16056 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16056 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16056 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16056 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16056 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16056 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16056 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 . . . 16056 1 2 spectrometer_2 Varian INOVA . 500 . . . 16056 1 3 spectrometer_3 Varian INOVA . 600 . . . 16056 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 16056 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16056 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16056 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16056 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16056 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16056 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16056 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16056 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16056 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 DQF-COSY' . . . 16056 1 2 '2D 1H-1H TOCSY' . . . 16056 1 3 '2D 1H-1H NOESY' . . . 16056 1 4 '2D 1H-13C HSQC' . . . 16056 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $NMRView . . 16056 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 8.637 0.05 . 1 . . . . 447 K H . 16056 1 2 . 1 1 2 2 LYS HA H 1 4.077 0.05 . 1 . . . . 447 K HA . 16056 1 3 . 1 1 2 2 LYS HB2 H 1 1.815 0.05 . 2 . . . . 447 K HB1 . 16056 1 4 . 1 1 2 2 LYS HB3 H 1 1.815 0.05 . 2 . . . . 447 K HB2 . 16056 1 5 . 1 1 2 2 LYS HD2 H 1 1.689 0.05 . 2 . . . . 447 K HD1 . 16056 1 6 . 1 1 2 2 LYS HD3 H 1 1.689 0.05 . 2 . . . . 447 K HD2 . 16056 1 7 . 1 1 2 2 LYS HE2 H 1 2.962 0.05 . 2 . . . . 447 K HE1 . 16056 1 8 . 1 1 2 2 LYS HE3 H 1 2.962 0.05 . 2 . . . . 447 K HE2 . 16056 1 9 . 1 1 2 2 LYS HG2 H 1 1.474 0.05 . 2 . . . . 447 K HG1 . 16056 1 10 . 1 1 2 2 LYS HG3 H 1 1.474 0.05 . 2 . . . . 447 K HG2 . 16056 1 11 . 1 1 2 2 LYS HZ1 H 1 7.770 0.05 . 1 . . . . 447 K HZ1 . 16056 1 12 . 1 1 2 2 LYS HZ2 H 1 7.770 0.05 . 1 . . . . 447 K HZ1 . 16056 1 13 . 1 1 2 2 LYS HZ3 H 1 7.770 0.05 . 1 . . . . 447 K HZ1 . 16056 1 14 . 1 1 2 2 LYS CA C 13 58.533 0.5 . 1 . . . . 447 K CA . 16056 1 15 . 1 1 2 2 LYS CD C 13 29.589 0.5 . 1 . . . . 447 K CD . 16056 1 16 . 1 1 2 2 LYS CE C 13 42.023 0.5 . 1 . . . . 447 K CE . 16056 1 17 . 1 1 2 2 LYS CG C 13 24.794 0.5 . 1 . . . . 447 K CG . 16056 1 18 . 1 1 3 3 ASP H H 1 8.575 0.05 . 1 . . . . 448 D HN . 16056 1 19 . 1 1 3 3 ASP HA H 1 4.431 0.05 . 1 . . . . 448 D HA . 16056 1 20 . 1 1 3 3 ASP HB2 H 1 2.652 0.05 . 2 . . . . 448 D HB1 . 16056 1 21 . 1 1 3 3 ASP HB3 H 1 2.652 0.05 . 2 . . . . 448 D HB2 . 16056 1 22 . 1 1 3 3 ASP CA C 13 55.579 0.5 . 1 . . . . 448 D CA . 16056 1 23 . 1 1 3 3 ASP CB C 13 40.933 0.5 . 1 . . . . 448 D CB . 16056 1 24 . 1 1 4 4 GLN H H 1 8.057 0.05 . 1 . . . . 449 Q HN . 16056 1 25 . 1 1 4 4 GLN HA H 1 4.100 0.05 . 1 . . . . 449 Q HA . 16056 1 26 . 1 1 4 4 GLN HB2 H 1 2.014 0.05 . 2 . . . . 449 Q HB1 . 16056 1 27 . 1 1 4 4 GLN HB3 H 1 2.014 0.05 . 2 . . . . 449 Q HB2 . 16056 1 28 . 1 1 4 4 GLN HE21 H 1 6.799 0.05 . 2 . . . . 449 Q HE21 . 16056 1 29 . 1 1 4 4 GLN HE22 H 1 7.524 0.05 . 2 . . . . 449 Q HE22 . 16056 1 30 . 1 1 4 4 GLN HG2 H 1 2.296 0.05 . 2 . . . . 449 Q HG1 . 16056 1 31 . 1 1 4 4 GLN HG3 H 1 2.296 0.05 . 2 . . . . 449 Q HG2 . 16056 1 32 . 1 1 4 4 GLN CB C 13 28.788 0.5 . 1 . . . . 449 Q CB . 16056 1 33 . 1 1 4 4 GLN CG C 13 34.091 0.5 . 1 . . . . 449 Q CG . 16056 1 34 . 1 1 5 5 PHE H H 1 8.230 0.05 . 1 . . . . 450 F HN . 16056 1 35 . 1 1 5 5 PHE HA H 1 4.361 0.05 . 1 . . . . 450 F HA . 16056 1 36 . 1 1 5 5 PHE HB2 H 1 3.167 0.05 . 2 . . . . 450 F HB1 . 16056 1 37 . 1 1 5 5 PHE HB3 H 1 3.167 0.05 . 2 . . . . 450 F HB2 . 16056 1 38 . 1 1 5 5 PHE HD1 H 1 7.222 0.05 . 3 . . . . 450 F HD1 . 16056 1 39 . 1 1 5 5 PHE HD2 H 1 7.222 0.05 . 3 . . . . 450 F HD2 . 16056 1 40 . 1 1 5 5 PHE HE1 H 1 7.222 0.05 . 3 . . . . 450 F HE1 . 16056 1 41 . 1 1 5 5 PHE HE2 H 1 7.222 0.05 . 3 . . . . 450 F HE2 . 16056 1 42 . 1 1 5 5 PHE CA C 13 60.293 0.5 . 1 . . . . 450 F CA . 16056 1 43 . 1 1 5 5 PHE CB C 13 39.376 0.5 . 1 . . . . 450 F CB . 16056 1 44 . 1 1 6 6 ILE H H 1 7.941 0.05 . 1 . . . . 451 I HN . 16056 1 45 . 1 1 6 6 ILE HA H 1 3.803 0.05 . 1 . . . . 451 I HA . 16056 1 46 . 1 1 6 6 ILE HB H 1 1.969 0.05 . 1 . . . . 451 I HB . 16056 1 47 . 1 1 6 6 ILE HD11 H 1 0.883 0.05 . 1 . . . . 451 I HD11 . 16056 1 48 . 1 1 6 6 ILE HD12 H 1 0.883 0.05 . 1 . . . . 451 I HD11 . 16056 1 49 . 1 1 6 6 ILE HD13 H 1 0.883 0.05 . 1 . . . . 451 I HD11 . 16056 1 50 . 1 1 6 6 ILE HG12 H 1 1.204 0.05 . 9 . . . . 451 I HG11 . 16056 1 51 . 1 1 6 6 ILE HG13 H 1 1.651 0.05 . 9 . . . . 451 I HG12 . 16056 1 52 . 1 1 6 6 ILE HG21 H 1 0.912 0.05 . 1 . . . . 451 I HG21 . 16056 1 53 . 1 1 6 6 ILE HG22 H 1 0.912 0.05 . 1 . . . . 451 I HG21 . 16056 1 54 . 1 1 6 6 ILE HG23 H 1 0.912 0.05 . 1 . . . . 451 I HG21 . 16056 1 55 . 1 1 6 6 ILE CA C 13 63.680 0.5 . 1 . . . . 451 I CA . 16056 1 56 . 1 1 6 6 ILE CG2 C 13 17.743 0.5 . 1 . . . . 451 I CG2 . 16056 1 57 . 1 1 7 7 ILE H H 1 7.783 0.05 . 1 . . . . 452 I HN . 16056 1 58 . 1 1 7 7 ILE HA H 1 3.851 0.05 . 1 . . . . 452 I HA . 16056 1 59 . 1 1 7 7 ILE HB H 1 1.851 0.05 . 1 . . . . 452 I HB . 16056 1 60 . 1 1 7 7 ILE HD11 H 1 0.837 0.05 . 1 . . . . 452 I HD11 . 16056 1 61 . 1 1 7 7 ILE HD12 H 1 0.837 0.05 . 1 . . . . 452 I HD11 . 16056 1 62 . 1 1 7 7 ILE HD13 H 1 0.837 0.05 . 1 . . . . 452 I HD11 . 16056 1 63 . 1 1 7 7 ILE HG12 H 1 1.180 0.05 . 9 . . . . 452 I HG11 . 16056 1 64 . 1 1 7 7 ILE HG13 H 1 1.592 0.05 . 9 . . . . 452 I HG12 . 16056 1 65 . 1 1 7 7 ILE HG21 H 1 0.878 0.05 . 1 . . . . 452 I HG21 . 16056 1 66 . 1 1 7 7 ILE HG22 H 1 0.878 0.05 . 1 . . . . 452 I HG21 . 16056 1 67 . 1 1 7 7 ILE HG23 H 1 0.878 0.05 . 1 . . . . 452 I HG21 . 16056 1 68 . 1 1 7 7 ILE CA C 13 63.423 0.5 . 1 . . . . 452 I CA . 16056 1 69 . 1 1 7 7 ILE CB C 13 38.413 0.5 . 1 . . . . 452 I CB . 16056 1 70 . 1 1 8 8 ALA H H 1 7.982 0.05 . 1 . . . . 453 A HN . 16056 1 71 . 1 1 8 8 ALA HA H 1 4.104 0.05 . 1 . . . . 453 A HA . 16056 1 72 . 1 1 8 8 ALA HB1 H 1 1.262 0.05 . 1 . . . . 453 A HB1 . 16056 1 73 . 1 1 8 8 ALA HB2 H 1 1.262 0.05 . 1 . . . . 453 A HB1 . 16056 1 74 . 1 1 8 8 ALA HB3 H 1 1.262 0.05 . 1 . . . . 453 A HB1 . 16056 1 75 . 1 1 8 8 ALA CB C 13 18.892 0.5 . 1 . . . . 453 A CB . 16056 1 76 . 1 1 9 9 TYR H H 1 8.034 0.05 . 1 . . . . 454 Y HN . 16056 1 77 . 1 1 9 9 TYR HA H 1 4.283 0.05 . 1 . . . . 454 Y HA . 16056 1 78 . 1 1 9 9 TYR HB2 H 1 3.067 0.05 . 2 . . . . 454 Y HB1 . 16056 1 79 . 1 1 9 9 TYR HB3 H 1 2.721 0.05 . 2 . . . . 454 Y HB2 . 16056 1 80 . 1 1 9 9 TYR HD1 H 1 6.919 0.05 . 3 . . . . 454 Y HD1 . 16056 1 81 . 1 1 9 9 TYR HD2 H 1 6.919 0.05 . 3 . . . . 454 Y HD2 . 16056 1 82 . 1 1 9 9 TYR HE1 H 1 6.587 0.05 . 3 . . . . 454 Y HE1 . 16056 1 83 . 1 1 9 9 TYR HE2 H 1 6.587 0.05 . 3 . . . . 454 Y HE2 . 16056 1 84 . 1 1 9 9 TYR CA C 13 59.582 0.5 . 1 . . . . 454 Y CA . 16056 1 85 . 1 1 9 9 TYR CB C 13 38.586 0.5 . 1 . . . . 454 Y CB . 16056 1 86 . 1 1 10 10 GLY H H 1 8.106 0.05 . 1 . . . . 455 G HN . 16056 1 87 . 1 1 10 10 GLY HA2 H 1 4.018 0.05 . 2 . . . . 455 G HA1 . 16056 1 88 . 1 1 10 10 GLY HA3 H 1 3.799 0.05 . 2 . . . . 455 G HA2 . 16056 1 89 . 1 1 11 11 GLY H H 1 8.124 0.05 . 1 . . . . 456 G HN . 16056 1 90 . 1 1 11 11 GLY HA2 H 1 4.056 0.05 . 2 . . . . 456 G HA1 . 16056 1 91 . 1 1 11 11 GLY HA3 H 1 3.959 0.05 . 2 . . . . 456 G HA2 . 16056 1 92 . 1 1 12 12 LEU H H 1 8.450 0.05 . 1 . . . . 457 L HN . 16056 1 93 . 1 1 12 12 LEU HA H 1 4.102 0.05 . 1 . . . . 457 L HA . 16056 1 94 . 1 1 12 12 LEU HB2 H 1 1.563 0.05 . 2 . . . . 457 L HB1 . 16056 1 95 . 1 1 12 12 LEU HB3 H 1 1.563 0.05 . 2 . . . . 457 L HB2 . 16056 1 96 . 1 1 12 12 LEU HD11 H 1 0.960 0.05 . 2 . . . . 457 L HD11 . 16056 1 97 . 1 1 12 12 LEU HD12 H 1 0.960 0.05 . 2 . . . . 457 L HD11 . 16056 1 98 . 1 1 12 12 LEU HD13 H 1 0.960 0.05 . 2 . . . . 457 L HD11 . 16056 1 99 . 1 1 12 12 LEU HD21 H 1 0.922 0.05 . 2 . . . . 457 L HD21 . 16056 1 100 . 1 1 12 12 LEU HD22 H 1 0.922 0.05 . 2 . . . . 457 L HD21 . 16056 1 101 . 1 1 12 12 LEU HD23 H 1 0.922 0.05 . 2 . . . . 457 L HD21 . 16056 1 102 . 1 1 12 12 LEU HG H 1 1.734 0.05 . 1 . . . . 457 L HG . 16056 1 103 . 1 1 12 12 LEU CD1 C 13 24.689 0.5 . 2 . . . . 457 L CD1 . 16056 1 104 . 1 1 12 12 LEU CD2 C 13 25.330 0.5 . 2 . . . . 457 L CD2 . 16056 1 105 . 1 1 13 13 ARG H H 1 8.612 0.05 . 1 . . . . 458 R HN . 16056 1 106 . 1 1 13 13 ARG HA H 1 3.809 0.05 . 1 . . . . 458 R HA . 16056 1 107 . 1 1 13 13 ARG HB2 H 1 1.815 0.05 . 2 . . . . 458 R HB1 . 16056 1 108 . 1 1 13 13 ARG HB3 H 1 1.815 0.05 . 2 . . . . 458 R HB2 . 16056 1 109 . 1 1 13 13 ARG HD2 H 1 3.169 0.05 . 2 . . . . 458 R HD1 . 16056 1 110 . 1 1 13 13 ARG HD3 H 1 3.169 0.05 . 2 . . . . 458 R HD2 . 16056 1 111 . 1 1 13 13 ARG HE H 1 7.650 0.05 . 1 . . . . 458 R HE . 16056 1 112 . 1 1 13 13 ARG HG2 H 1 1.647 0.05 . 2 . . . . 458 R HG1 . 16056 1 113 . 1 1 13 13 ARG HG3 H 1 1.570 0.05 . 2 . . . . 458 R HG2 . 16056 1 114 . 1 1 13 13 ARG HH11 H 1 6.922 0.05 . 2 . . . . 458 R HH11 . 16056 1 115 . 1 1 13 13 ARG HH12 H 1 6.922 0.05 . 2 . . . . 458 R HH12 . 16056 1 116 . 1 1 13 13 ARG HH21 H 1 6.922 0.05 . 2 . . . . 458 R HH21 . 16056 1 117 . 1 1 13 13 ARG HH22 H 1 6.922 0.05 . 2 . . . . 458 R HH22 . 16056 1 118 . 1 1 13 13 ARG CA C 13 60.401 0.5 . 1 . . . . 458 R CA . 16056 1 119 . 1 1 13 13 ARG CD C 13 43.494 0.5 . 1 . . . . 458 R CD . 16056 1 120 . 1 1 14 14 GLY H H 1 8.167 0.05 . 1 . . . . 459 G HN . 16056 1 121 . 1 1 14 14 GLY HA2 H 1 4.016 0.05 . 2 . . . . 459 G HA1 . 16056 1 122 . 1 1 14 14 GLY HA3 H 1 3.897 0.05 . 2 . . . . 459 G HA2 . 16056 1 123 . 1 1 15 15 ALA H H 1 8.282 0.05 . 1 . . . . 460 A HN . 16056 1 124 . 1 1 15 15 ALA HA H 1 4.210 0.05 . 1 . . . . 460 A HA . 16056 1 125 . 1 1 15 15 ALA HB1 H 1 1.536 0.05 . 1 . . . . 460 A HB1 . 16056 1 126 . 1 1 15 15 ALA HB2 H 1 1.536 0.05 . 1 . . . . 460 A HB1 . 16056 1 127 . 1 1 15 15 ALA HB3 H 1 1.536 0.05 . 1 . . . . 460 A HB1 . 16056 1 128 . 1 1 15 15 ALA CA C 13 55.287 0.5 . 1 . . . . 460 A CA . 16056 1 129 . 1 1 15 15 ALA CB C 13 18.530 0.5 . 1 . . . . 460 A CB . 16056 1 130 . 1 1 16 16 ILE H H 1 8.491 0.05 . 1 . . . . 461 I HN . 16056 1 131 . 1 1 16 16 ILE HA H 1 3.707 0.05 . 1 . . . . 461 I HA . 16056 1 132 . 1 1 16 16 ILE HB H 1 2.032 0.05 . 1 . . . . 461 I HB . 16056 1 133 . 1 1 16 16 ILE HD11 H 1 0.833 0.05 . 1 . . . . 461 I HD11 . 16056 1 134 . 1 1 16 16 ILE HD12 H 1 0.833 0.05 . 1 . . . . 461 I HD11 . 16056 1 135 . 1 1 16 16 ILE HD13 H 1 0.833 0.05 . 1 . . . . 461 I HD11 . 16056 1 136 . 1 1 16 16 ILE HG12 H 1 1.139 0.05 . 9 . . . . 461 I HG11 . 16056 1 137 . 1 1 16 16 ILE HG13 H 1 1.819 0.05 . 9 . . . . 461 I HG12 . 16056 1 138 . 1 1 16 16 ILE HG21 H 1 0.914 0.05 . 1 . . . . 461 I HG21 . 16056 1 139 . 1 1 16 16 ILE HG22 H 1 0.914 0.05 . 1 . . . . 461 I HG21 . 16056 1 140 . 1 1 16 16 ILE HG23 H 1 0.914 0.05 . 1 . . . . 461 I HG21 . 16056 1 141 . 1 1 16 16 ILE CA C 13 65.002 0.5 . 1 . . . . 461 I CA . 16056 1 142 . 1 1 16 16 ILE CB C 13 37.656 0.5 . 1 . . . . 461 I CB . 16056 1 143 . 1 1 16 16 ILE CD1 C 13 18.450 0.5 . 1 . . . . 461 I CD1 . 16056 1 144 . 1 1 16 16 ILE CG2 C 13 17.743 0.5 . 1 . . . . 461 I CG2 . 16056 1 145 . 1 1 17 17 ALA H H 1 8.449 0.05 . 1 . . . . 462 A HN . 16056 1 146 . 1 1 17 17 ALA HA H 1 4.016 0.05 . 1 . . . . 462 A HA . 16056 1 147 . 1 1 17 17 ALA HB1 H 1 1.561 0.05 . 1 . . . . 462 A HB1 . 16056 1 148 . 1 1 17 17 ALA HB2 H 1 1.561 0.05 . 1 . . . . 462 A HB1 . 16056 1 149 . 1 1 17 17 ALA HB3 H 1 1.561 0.05 . 1 . . . . 462 A HB1 . 16056 1 150 . 1 1 17 17 ALA CA C 13 55.971 0.5 . 1 . . . . 462 A CA . 16056 1 151 . 1 1 17 17 ALA CB C 13 18.530 0.5 . 1 . . . . 462 A CB . 16056 1 152 . 1 1 18 18 PHE H H 1 8.384 0.05 . 1 . . . . 463 F HN . 16056 1 153 . 1 1 18 18 PHE HA H 1 4.253 0.05 . 1 . . . . 463 F HA . 16056 1 154 . 1 1 18 18 PHE HB2 H 1 3.315 0.05 . 2 . . . . 463 F HB1 . 16056 1 155 . 1 1 18 18 PHE HB3 H 1 3.108 0.05 . 2 . . . . 463 F HB2 . 16056 1 156 . 1 1 18 18 PHE HD1 H 1 7.208 0.05 . 3 . . . . 463 F HD1 . 16056 1 157 . 1 1 18 18 PHE HD2 H 1 7.208 0.05 . 3 . . . . 463 F HD2 . 16056 1 158 . 1 1 18 18 PHE HE1 H 1 7.260 0.05 . 3 . . . . 463 F HE1 . 16056 1 159 . 1 1 18 18 PHE HE2 H 1 7.260 0.05 . 3 . . . . 463 F HE2 . 16056 1 160 . 1 1 18 18 PHE CA C 13 60.942 0.5 . 1 . . . . 463 F CA . 16056 1 161 . 1 1 19 19 SER H H 1 8.125 0.05 . 1 . . . . 464 S HN . 16056 1 162 . 1 1 19 19 SER HA H 1 4.017 0.05 . 1 . . . . 464 S HA . 16056 1 163 . 1 1 19 19 SER HB2 H 1 3.802 0.05 . 2 . . . . 464 S HB1 . 16056 1 164 . 1 1 19 19 SER HB3 H 1 3.802 0.05 . 2 . . . . 464 S HB2 . 16056 1 165 . 1 1 20 20 LEU H H 1 8.449 0.05 . 1 . . . . 465 L HN . 16056 1 166 . 1 1 20 20 LEU HA H 1 4.100 0.05 . 1 . . . . 465 L HA . 16056 1 167 . 1 1 20 20 LEU HB2 H 1 1.537 0.05 . 2 . . . . 465 L HB1 . 16056 1 168 . 1 1 20 20 LEU HB3 H 1 1.537 0.05 . 2 . . . . 465 L HB2 . 16056 1 169 . 1 1 20 20 LEU HD11 H 1 0.884 0.05 . 2 . . . . 465 L HD11 . 16056 1 170 . 1 1 20 20 LEU HD12 H 1 0.884 0.05 . 2 . . . . 465 L HD11 . 16056 1 171 . 1 1 20 20 LEU HD13 H 1 0.884 0.05 . 2 . . . . 465 L HD11 . 16056 1 172 . 1 1 20 20 LEU HD21 H 1 0.852 0.05 . 2 . . . . 465 L HD21 . 16056 1 173 . 1 1 20 20 LEU HD22 H 1 0.852 0.05 . 2 . . . . 465 L HD21 . 16056 1 174 . 1 1 20 20 LEU HD23 H 1 0.852 0.05 . 2 . . . . 465 L HD21 . 16056 1 175 . 1 1 20 20 LEU HG H 1 1.860 0.05 . 1 . . . . 465 L HG . 16056 1 176 . 1 1 20 20 LEU CD1 C 13 25.484 0.5 . 2 . . . . 465 L CD1 . 16056 1 177 . 1 1 20 20 LEU CD2 C 13 23.506 0.5 . 2 . . . . 465 L CD2 . 16056 1 178 . 1 1 20 20 LEU CG C 13 27.010 0.5 . 1 . . . . 465 L CG . 16056 1 179 . 1 1 21 21 GLY H H 1 7.929 0.05 . 1 . . . . 466 G HN . 16056 1 180 . 1 1 21 21 GLY HA2 H 1 3.849 0.05 . 2 . . . . 466 G HA1 . 16056 1 181 . 1 1 21 21 GLY HA3 H 1 3.698 0.05 . 2 . . . . 466 G HA2 . 16056 1 182 . 1 1 22 22 TYR H H 1 7.852 0.05 . 1 . . . . 467 Y HN . 16056 1 183 . 1 1 22 22 TYR HA H 1 4.118 0.05 . 1 . . . . 467 Y HA . 16056 1 184 . 1 1 22 22 TYR HB2 H 1 2.989 0.05 . 2 . . . . 467 Y HB1 . 16056 1 185 . 1 1 22 22 TYR HB3 H 1 2.727 0.05 . 2 . . . . 467 Y HB2 . 16056 1 186 . 1 1 22 22 TYR HD1 H 1 6.975 0.05 . 3 . . . . 467 Y HD1 . 16056 1 187 . 1 1 22 22 TYR HD2 H 1 6.975 0.05 . 3 . . . . 467 Y HD2 . 16056 1 188 . 1 1 22 22 TYR HE1 H 1 6.765 0.05 . 3 . . . . 467 Y HE1 . 16056 1 189 . 1 1 22 22 TYR HE2 H 1 6.765 0.05 . 3 . . . . 467 Y HE2 . 16056 1 190 . 1 1 22 22 TYR CB C 13 38.713 0.5 . 1 . . . . 467 Y CB . 16056 1 191 . 1 1 23 23 LEU H H 1 7.926 0.05 . 1 . . . . 468 L HN . 16056 1 192 . 1 1 23 23 LEU HA H 1 3.911 0.05 . 1 . . . . 468 L HA . 16056 1 193 . 1 1 23 23 LEU HB2 H 1 1.899 0.05 . 2 . . . . 468 L HB1 . 16056 1 194 . 1 1 23 23 LEU HB3 H 1 1.899 0.05 . 2 . . . . 468 L HB2 . 16056 1 195 . 1 1 23 23 LEU HD11 H 1 0.925 0.05 . 2 . . . . 468 L HD11 . 16056 1 196 . 1 1 23 23 LEU HD12 H 1 0.925 0.05 . 2 . . . . 468 L HD11 . 16056 1 197 . 1 1 23 23 LEU HD13 H 1 0.925 0.05 . 2 . . . . 468 L HD11 . 16056 1 198 . 1 1 23 23 LEU HD21 H 1 0.925 0.05 . 2 . . . . 468 L HD21 . 16056 1 199 . 1 1 23 23 LEU HD22 H 1 0.925 0.05 . 2 . . . . 468 L HD21 . 16056 1 200 . 1 1 23 23 LEU HD23 H 1 0.925 0.05 . 2 . . . . 468 L HD21 . 16056 1 201 . 1 1 23 23 LEU HG H 1 1.541 0.05 . 1 . . . . 468 L HG . 16056 1 202 . 1 1 23 23 LEU CA C 13 57.298 0.5 . 1 . . . . 468 L CA . 16056 1 203 . 1 1 23 23 LEU CG C 13 26.983 0.5 . 1 . . . . 468 L CG . 16056 1 204 . 1 1 24 24 LEU H H 1 8.018 0.05 . 1 . . . . 469 L HN . 16056 1 205 . 1 1 24 24 LEU HA H 1 4.120 0.05 . 1 . . . . 469 L HA . 16056 1 206 . 1 1 24 24 LEU HB2 H 1 1.574 0.05 . 2 . . . . 469 L HB1 . 16056 1 207 . 1 1 24 24 LEU HB3 H 1 1.574 0.05 . 2 . . . . 469 L HB2 . 16056 1 208 . 1 1 24 24 LEU HD11 H 1 0.882 0.05 . 2 . . . . 469 L HD11 . 16056 1 209 . 1 1 24 24 LEU HD12 H 1 0.882 0.05 . 2 . . . . 469 L HD11 . 16056 1 210 . 1 1 24 24 LEU HD13 H 1 0.882 0.05 . 2 . . . . 469 L HD11 . 16056 1 211 . 1 1 24 24 LEU HD21 H 1 0.853 0.05 . 2 . . . . 469 L HD21 . 16056 1 212 . 1 1 24 24 LEU HD22 H 1 0.853 0.05 . 2 . . . . 469 L HD21 . 16056 1 213 . 1 1 24 24 LEU HD23 H 1 0.853 0.05 . 2 . . . . 469 L HD21 . 16056 1 214 . 1 1 24 24 LEU HG H 1 1.766 0.05 . 1 . . . . 469 L HG . 16056 1 215 . 1 1 24 24 LEU CD1 C 13 25.484 0.5 . 2 . . . . 469 L CD1 . 16056 1 216 . 1 1 24 24 LEU CD2 C 13 23.506 0.5 . 2 . . . . 469 L CD2 . 16056 1 217 . 1 1 25 25 ASP H H 1 7.764 0.05 . 1 . . . . 470 D HN . 16056 1 218 . 1 1 25 25 ASP HA H 1 4.452 0.05 . 1 . . . . 470 D HA . 16056 1 219 . 1 1 25 25 ASP HB2 H 1 2.677 0.05 . 2 . . . . 470 D HB1 . 16056 1 220 . 1 1 25 25 ASP HB3 H 1 2.677 0.05 . 2 . . . . 470 D HB2 . 16056 1 221 . 1 1 25 25 ASP CB C 13 40.933 0.5 . 1 . . . . 470 D CB . 16056 1 222 . 1 1 26 26 LYS H H 1 7.981 0.05 . 1 . . . . 471 K HN . 16056 1 223 . 1 1 26 26 LYS HA H 1 4.118 0.05 . 1 . . . . 471 K HA . 16056 1 224 . 1 1 26 26 LYS HB2 H 1 1.762 0.05 . 2 . . . . 471 K HB1 . 16056 1 225 . 1 1 26 26 LYS HB3 H 1 1.735 0.05 . 2 . . . . 471 K HB2 . 16056 1 226 . 1 1 26 26 LYS HD2 H 1 1.556 0.05 . 2 . . . . 471 K HD1 . 16056 1 227 . 1 1 26 26 LYS HD3 H 1 1.556 0.05 . 2 . . . . 471 K HD2 . 16056 1 228 . 1 1 26 26 LYS HE2 H 1 2.918 0.05 . 2 . . . . 471 K HE1 . 16056 1 229 . 1 1 26 26 LYS HE3 H 1 2.831 0.05 . 2 . . . . 471 K HE2 . 16056 1 230 . 1 1 26 26 LYS HG2 H 1 1.301 0.05 . 2 . . . . 471 K HG1 . 16056 1 231 . 1 1 26 26 LYS HG3 H 1 1.301 0.05 . 2 . . . . 471 K HG2 . 16056 1 232 . 1 1 26 26 LYS HZ1 H 1 7.631 0.05 . 1 . . . . 471 K HZ1 . 16056 1 233 . 1 1 26 26 LYS HZ2 H 1 7.631 0.05 . 1 . . . . 471 K HZ1 . 16056 1 234 . 1 1 26 26 LYS HZ3 H 1 7.631 0.05 . 1 . . . . 471 K HZ1 . 16056 1 235 . 1 1 26 26 LYS CD C 13 28.507 0.5 . 1 . . . . 471 K CD . 16056 1 236 . 1 1 26 26 LYS CE C 13 42.155 0.5 . 1 . . . . 471 K CE . 16056 1 237 . 1 1 26 26 LYS CG C 13 24.589 0.5 . 1 . . . . 471 K CG . 16056 1 238 . 1 1 27 27 LYS H H 1 8.058 0.05 . 1 . . . . 472 K HN . 16056 1 239 . 1 1 27 27 LYS HA H 1 4.183 0.05 . 1 . . . . 472 K HA . 16056 1 240 . 1 1 27 27 LYS HB2 H 1 1.854 0.05 . 2 . . . . 472 K HB1 . 16056 1 241 . 1 1 27 27 LYS HB3 H 1 1.794 0.05 . 2 . . . . 472 K HB2 . 16056 1 242 . 1 1 27 27 LYS HD2 H 1 1.663 0.05 . 2 . . . . 472 K HD1 . 16056 1 243 . 1 1 27 27 LYS HD3 H 1 1.663 0.05 . 2 . . . . 472 K HD2 . 16056 1 244 . 1 1 27 27 LYS HE2 H 1 2.928 0.05 . 2 . . . . 472 K HE1 . 16056 1 245 . 1 1 27 27 LYS HE3 H 1 2.928 0.05 . 2 . . . . 472 K HE2 . 16056 1 246 . 1 1 27 27 LYS HG2 H 1 1.440 0.05 . 2 . . . . 472 K HG1 . 16056 1 247 . 1 1 27 27 LYS HG3 H 1 1.440 0.05 . 2 . . . . 472 K HG2 . 16056 1 248 . 1 1 27 27 LYS HZ1 H 1 7.749 0.05 . 1 . . . . 472 K HZ1 . 16056 1 249 . 1 1 27 27 LYS HZ2 H 1 7.749 0.05 . 1 . . . . 472 K HZ1 . 16056 1 250 . 1 1 27 27 LYS HZ3 H 1 7.749 0.05 . 1 . . . . 472 K HZ1 . 16056 1 251 . 1 1 27 27 LYS CA C 13 56.367 0.5 . 1 . . . . 472 K CA . 16056 1 252 . 1 1 27 27 LYS CD C 13 28.921 0.5 . 1 . . . . 472 K CD . 16056 1 253 . 1 1 27 27 LYS CE C 13 42.111 0.5 . 1 . . . . 472 K CE . 16056 1 254 . 1 1 27 27 LYS CG C 13 24.794 0.5 . 1 . . . . 472 K CG . 16056 1 stop_ save_