data_17040 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17040 _Entry.Title ; STRUCTURAL AND FUNCTIONAL ANALYSIS OF TM VI OF THE NHE1 ISOFORM OF THE Na+/H+ EXCHANGER ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-01 _Entry.Accession_date 2010-07-01 _Entry.Last_release_date 2015-11-11 _Entry.Original_release_date 2015-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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 Jennifer Tzeng . . . 17040 2 Brian Lee . L. . 17040 3 Brian Sykes . D. . 17040 4 Larry Fliegel . . . 17040 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17040 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NHE1 . 17040 'membrane protein' . 17040 peptide . 17040 'transmembrane helix' . 17040 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17040 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 216 17040 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 . . 2010-11-18 2010-07-01 update BMRB 'update entry citation' 17040 2 . . 2010-09-23 2010-07-01 update BMRB 'update entry citation' 17040 1 . . 2010-09-03 2010-07-01 original author 'original release' 17040 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L0E 'BMRB Entry Tracking System' 17040 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17040 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20843797 _Citation.Full_citation . _Citation.Title ; Structural and Functional Analysis of Transmembrane Segment VI 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 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 47 _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 36656 _Citation.Page_last 36665 _Citation.Year 2010 _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 Jennifer Tzeng . . . 17040 1 2 Brian Lee . L. . 17040 1 3 Brian Sykes . D. . 17040 1 4 Larry Fliegel . . . 17040 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17040 _Assembly.ID 1 _Assembly.Name 'TM VI' _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 3479.16 _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 'TM VI' 1 $TM_VI A . yes native no no . . . 17040 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TM_VI _Entity.Sf_category entity _Entity.Sf_framecode TM_VI _Entity.Entry_ID 17040 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TM_VI _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 ; XKKDNLLFGSIISAVDPVAV LAVFEEIHKKKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; N-terminal acetyl, C-terminal NH2 capped polypeptide lysine tagged termini ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'transmembrane segment VI of NHE1 (residues 226-250)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3479.16 _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 BMRB 19484 . entity . . . . . 84.38 57 100.00 100.00 1.92e-08 . . . . 17040 1 2 no PDB 2L0E . "Structural And Functional Analysis Of Tm Vi Of The Nhe1 Isoform Of The Na+H+ EXCHANGER" . . . . . 93.75 33 100.00 100.00 2.64e-10 . . . . 17040 1 3 no PDB 2MDF . "Nmr Structure Of A Two-transmembrane Segment Tm Vi-vii Of Nhe1" . . . . . 84.38 57 100.00 100.00 1.92e-08 . . . . 17040 1 4 no DBJ BAE02258 . "unnamed protein product [Macaca fascicularis]" . . . . . 78.13 315 100.00 100.00 1.23e-06 . . . . 17040 1 5 no DBJ BAE75800 . "NHE1 [Takifugu obscurus]" . . . . . 71.88 730 100.00 100.00 1.94e-04 . . . . 17040 1 6 no EMBL CAA42558 . "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" . . . . . 78.13 816 100.00 100.00 6.37e-06 . . . . 17040 1 7 no EMBL CAA69925 . "Na+/H+ antiporter [Xenopus laevis]" . . . . . 75.00 781 100.00 100.00 4.22e-05 . . . . 17040 1 8 no EMBL CAF94405 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 71.88 476 100.00 100.00 1.69e-04 . . . . 17040 1 9 no EMBL CAG03374 . "unnamed protein product [Tetraodon nigroviridis]" . . . . . 71.88 711 100.00 100.00 2.98e-04 . . . . 17040 1 10 no EMBL CDQ60725 . "unnamed protein product [Oncorhynchus mykiss]" . . . . . 71.88 795 100.00 100.00 1.92e-04 . . . . 17040 1 11 no GB AAA31092 . "Na+-H+ exchanger [Sus scrofa]" . . . . . 78.13 818 100.00 100.00 4.74e-06 . . . . 17040 1 12 no GB AAB20633 . "Na(+)-H+ exchanger [Sus scrofa]" . . . . . 78.13 818 100.00 100.00 4.70e-06 . . . . 17040 1 13 no GB AAB59460 . "Na/H antiporter [Homo sapiens]" . . . . . 78.13 815 100.00 100.00 5.26e-06 . . . . 17040 1 14 no GB AAC60606 . "Na+/H+ exchanger NHE-1 isoform [Homo sapiens]" . . . . . 78.13 815 100.00 100.00 6.37e-06 . . . . 17040 1 15 no GB AAF21350 . "sodium/hydrogen exchanger isoform 1 [Homo sapiens]" . . . . . 78.13 815 100.00 100.00 6.37e-06 . . . . 17040 1 16 no REF NP_001007104 . "sodium/hydrogen exchanger 1 [Sus scrofa]" . . . . . 78.13 818 100.00 100.00 4.70e-06 . . . . 17040 1 17 no REF NP_001038108 . "sodium/hydrogen exchanger 1 precursor [Gallus gallus]" . . . . . 75.00 803 100.00 100.00 3.08e-05 . . . . 17040 1 18 no REF NP_001081553 . "solute carrier family 9, subfamily A (NHE1, cation proton antiporter 1), member 1 [Xenopus laevis]" . . . . . 75.00 781 100.00 100.00 4.22e-05 . . . . 17040 1 19 no REF NP_001095191 . "sodium/hydrogen exchanger 1 [Oryctolagus cuniculus]" . . . . . 78.13 816 100.00 100.00 6.37e-06 . . . . 17040 1 20 no REF NP_001273957 . "sodium/hydrogen exchanger 1 [Canis lupus familiaris]" . . . . . 78.13 816 100.00 100.00 6.02e-06 . . . . 17040 1 21 no SP P19634 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=APNH; AltName: Full=Na(+)/H(+) antiporter, amiloride-sensitive; AltNam" . . . . . 78.13 815 100.00 100.00 6.37e-06 . . . . 17040 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" . . . . . 78.13 816 100.00 100.00 6.37e-06 . . . . 17040 1 23 no SP P48762 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 78.13 818 100.00 100.00 4.74e-06 . . . . 17040 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 1 223 ALY . 17040 1 2 224 LYS . 17040 1 3 225 LYS . 17040 1 4 226 ASP . 17040 1 5 227 ASN . 17040 1 6 228 LEU . 17040 1 7 229 LEU . 17040 1 8 230 PHE . 17040 1 9 231 GLY . 17040 1 10 232 SER . 17040 1 11 233 ILE . 17040 1 12 234 ILE . 17040 1 13 235 SER . 17040 1 14 236 ALA . 17040 1 15 237 VAL . 17040 1 16 238 ASP . 17040 1 17 239 PRO . 17040 1 18 240 VAL . 17040 1 19 241 ALA . 17040 1 20 242 VAL . 17040 1 21 243 LEU . 17040 1 22 244 ALA . 17040 1 23 245 VAL . 17040 1 24 246 PHE . 17040 1 25 247 GLU . 17040 1 26 248 GLU . 17040 1 27 249 ILE . 17040 1 28 250 HIS . 17040 1 29 251 LYS . 17040 1 30 252 LYS . 17040 1 31 253 LYS . 17040 1 32 254 NH2 . 17040 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 . ALY 1 1 17040 1 . LYS 2 2 17040 1 . LYS 3 3 17040 1 . ASP 4 4 17040 1 . ASN 5 5 17040 1 . LEU 6 6 17040 1 . LEU 7 7 17040 1 . PHE 8 8 17040 1 . GLY 9 9 17040 1 . SER 10 10 17040 1 . ILE 11 11 17040 1 . ILE 12 12 17040 1 . SER 13 13 17040 1 . ALA 14 14 17040 1 . VAL 15 15 17040 1 . ASP 16 16 17040 1 . PRO 17 17 17040 1 . VAL 18 18 17040 1 . ALA 19 19 17040 1 . VAL 20 20 17040 1 . LEU 21 21 17040 1 . ALA 22 22 17040 1 . VAL 23 23 17040 1 . PHE 24 24 17040 1 . GLU 25 25 17040 1 . GLU 26 26 17040 1 . ILE 27 27 17040 1 . HIS 28 28 17040 1 . LYS 29 29 17040 1 . LYS 30 30 17040 1 . LYS 31 31 17040 1 . NH2 32 32 17040 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 17040 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TM_VI . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . NHE1 'residues 226-250 of NHE1' 17040 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 17040 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TM_VI . 'chemical synthesis' . . . . . . . . . . . . . . . . 17040 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 17040 _Chem_comp.ID ALY _Chem_comp.Provenance PDB _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ALY _Chem_comp.PDB_code ALY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code ALY _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E6I _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)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17040 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17040 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17040 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 17040 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 17040 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 17040 ALY O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 17040 ALY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17040 ALY N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 17040 ALY 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 OH OH OH OH . O . . N 0 . . . 1 no no . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 17040 ALY CH CH CH CH . C . . N 0 . . . 1 no no . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 17040 ALY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 17040 ALY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 17040 ALY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 17040 ALY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 17040 ALY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 17040 ALY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 17040 ALY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 17040 ALY N N N N . N . . N 0 . . . 1 no no . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 17040 ALY C C C C . C . . N 0 . . . 1 no no . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 17040 ALY O O O O . O . . N 0 . . . 1 no no . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 17040 ALY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 17040 ALY HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 no no . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 17040 ALY HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 no no . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 17040 ALY HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 no no . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 17040 ALY HZ HZ HZ HNZ . H . . N 0 . . . 1 no no . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 17040 ALY HE3 HE3 HE3 1HCE . H . . N 0 . . . 1 no no . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 17040 ALY HE2 HE2 HE2 2HCE . H . . N 0 . . . 1 no no . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 17040 ALY HD3 HD3 HD3 1HCD . H . . N 0 . . . 1 no no . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 17040 ALY HD2 HD2 HD2 2HCD . H . . N 0 . . . 1 no no . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 17040 ALY HG3 HG3 HG3 1HCG . H . . N 0 . . . 1 no no . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 17040 ALY HG2 HG2 HG2 2HCG . H . . N 0 . . . 1 no no . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 17040 ALY HB3 HB3 HB3 1HCB . H . . N 0 . . . 1 no no . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 17040 ALY HB2 HB2 HB2 2HCB . H . . N 0 . . . 1 no no . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 17040 ALY HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 17040 ALY H H H 1HN . H . . N 0 . . . 1 no no . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 17040 ALY H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 17040 ALY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 17040 ALY 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 OH CH no N 1 . 17040 ALY 2 . SING CH CH3 no N 2 . 17040 ALY 3 . SING CH NZ no N 3 . 17040 ALY 4 . SING CH3 HH31 no N 4 . 17040 ALY 5 . SING CH3 HH32 no N 5 . 17040 ALY 6 . SING CH3 HH33 no N 6 . 17040 ALY 7 . SING NZ CE no N 7 . 17040 ALY 8 . SING NZ HZ no N 8 . 17040 ALY 9 . SING CE CD no N 9 . 17040 ALY 10 . SING CE HE3 no N 10 . 17040 ALY 11 . SING CE HE2 no N 11 . 17040 ALY 12 . SING CD CG no N 12 . 17040 ALY 13 . SING CD HD3 no N 13 . 17040 ALY 14 . SING CD HD2 no N 14 . 17040 ALY 15 . SING CG CB no N 15 . 17040 ALY 16 . SING CG HG3 no N 16 . 17040 ALY 17 . SING CG HG2 no N 17 . 17040 ALY 18 . SING CB CA no N 18 . 17040 ALY 19 . SING CB HB3 no N 19 . 17040 ALY 20 . SING CB HB2 no N 20 . 17040 ALY 21 . SING CA N no N 21 . 17040 ALY 22 . SING CA C no N 22 . 17040 ALY 23 . SING CA HCA no N 23 . 17040 ALY 24 . SING N H no N 24 . 17040 ALY 25 . SING N H2 no N 25 . 17040 ALY 26 . DOUB C O no N 26 . 17040 ALY 27 . SING C OXT no N 27 . 17040 ALY 28 . SING OXT HXT no N 28 . 17040 ALY stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 17040 _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 17040 NH2 N SMILES ACDLabs 10.04 17040 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17040 NH2 [NH2] SMILES CACTVS 3.341 17040 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17040 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17040 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17040 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 17040 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17040 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 17040 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 17040 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 17040 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 . 17040 NH2 2 . SING N HN2 no N 2 . 17040 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17040 _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 'TM VI' 'natural abundance' . . 1 $TM_VI . . 2 . . mM . . . . 17040 1 2 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 17040 1 3 DPC [U-2H] . . . . . . 150 . . mM . . . . 17040 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 17040 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 17040 1 pH 5 . pH 17040 1 pressure 1 . atm 17040 1 temperature 273 . K 17040 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17040 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17040 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17040 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17040 _Software.ID 2 _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' . . 17040 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17040 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17040 _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' . . 17040 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17040 3 'peak assignment' 17040 3 'peak picking' 17040 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17040 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17040 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17040 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr500 _NMR_spectrometer.Entry_ID 17040 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_nanuc800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nanuc800 _NMR_spectrometer.Entry_ID 17040 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17040 _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 nmr500 Varian INOVA . 500 . . . 17040 1 2 nanuc800 Varian INOVA . 800 . . . 17040 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 17040 _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 $nmr500 . . . . . . . . . . . . . . . . 17040 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr500 . . . . . . . . . . . . . . . . 17040 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr500 . . . . . . . . . . . . . . . . 17040 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr500 . . . . . . . . . . . . . . . . 17040 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 17040 _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 . . . 1 $entry_citation . . 1 $entry_citation 17040 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_assignments_tm6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_tm6 _Assigned_chem_shift_list.Entry_ID 17040 _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' . . . 17040 1 2 '2D 1H-1H TOCSY' . . . 17040 1 3 '2D 1H-1H NOESY' . . . 17040 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 . . 17040 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALY H H 1 8.237 0.02 . 1 . . . . 223 LYS H . 17040 1 2 . 1 1 1 1 ALY HCA H 1 4.225 0.02 . 1 . . . . 223 LYS HA . 17040 1 3 . 1 1 1 1 ALY HB2 H 1 1.691 0.02 . 2 . . . . 223 LYS HB1 . 17040 1 4 . 1 1 1 1 ALY HD2 H 1 1.763 0.02 . 2 . . . . 223 LYS HD1 . 17040 1 5 . 1 1 1 1 ALY HG2 H 1 1.443 0.02 . 2 . . . . 223 LYS HG1 . 17040 1 6 . 1 1 2 2 LYS H H 1 8.377 0.02 . 1 . . . . 224 LYS HN . 17040 1 7 . 1 1 2 2 LYS HA H 1 4.276 0.02 . 1 . . . . 224 LYS HA . 17040 1 8 . 1 1 2 2 LYS HB2 H 1 1.805 0.02 . 2 . . . . 224 LYS HB1 . 17040 1 9 . 1 1 2 2 LYS HB3 H 1 1.743 0.02 . 2 . . . . 224 LYS HB2 . 17040 1 10 . 1 1 2 2 LYS HD2 H 1 1.680 0.02 . 2 . . . . 224 LYS HD1 . 17040 1 11 . 1 1 2 2 LYS HG2 H 1 1.440 0.02 . 2 . . . . 224 LYS HG1 . 17040 1 12 . 1 1 2 2 LYS HG3 H 1 1.400 0.02 . 2 . . . . 224 LYS HG2 . 17040 1 13 . 1 1 3 3 LYS H H 1 8.400 0.02 . 1 . . . . 225 LYS HN . 17040 1 14 . 1 1 3 3 LYS HA H 1 4.278 0.02 . 1 . . . . 225 LYS HA . 17040 1 15 . 1 1 3 3 LYS HB2 H 1 1.807 0.02 . 2 . . . . 225 LYS HB1 . 17040 1 16 . 1 1 3 3 LYS HB3 H 1 1.739 0.02 . 2 . . . . 225 LYS HB2 . 17040 1 17 . 1 1 3 3 LYS HD2 H 1 1.670 0.02 . 2 . . . . 225 LYS HD1 . 17040 1 18 . 1 1 3 3 LYS HG2 H 1 1.430 0.02 . 2 . . . . 225 LYS HG1 . 17040 1 19 . 1 1 3 3 LYS HG3 H 1 1.398 0.02 . 2 . . . . 225 LYS HG2 . 17040 1 20 . 1 1 4 4 ASP H H 1 8.289 0.02 . 1 . . . . 226 ASP HN . 17040 1 21 . 1 1 4 4 ASP HA H 1 4.557 0.02 . 1 . . . . 226 ASP HA . 17040 1 22 . 1 1 4 4 ASP HB2 H 1 2.669 0.02 . 2 . . . . 226 ASP HB1 . 17040 1 23 . 1 1 4 4 ASP HB3 H 1 2.605 0.02 . 2 . . . . 226 ASP HB2 . 17040 1 24 . 1 1 5 5 ASN H H 1 8.372 0.02 . 1 . . . . 227 ASN HN . 17040 1 25 . 1 1 5 5 ASN HA H 1 4.276 0.02 . 1 . . . . 227 ASN HA . 17040 1 26 . 1 1 5 5 ASN HB2 H 1 2.816 0.02 . 2 . . . . 227 ASN HB1 . 17040 1 27 . 1 1 5 5 ASN HB3 H 1 2.749 0.02 . 2 . . . . 227 ASN HB2 . 17040 1 28 . 1 1 5 5 ASN HD21 H 1 7.706 0.02 . 2 . . . . 227 ASN HD21 . 17040 1 29 . 1 1 5 5 ASN HD22 H 1 6.795 0.02 . 2 . . . . 227 ASN HD22 . 17040 1 30 . 1 1 6 6 LEU H H 1 8.341 0.02 . 1 . . . . 228 LEU HN . 17040 1 31 . 1 1 6 6 LEU HA H 1 4.268 0.02 . 1 . . . . 228 LEU HA . 17040 1 32 . 1 1 6 6 LEU HB2 H 1 1.556 0.02 . 2 . . . . 228 LEU HB1 . 17040 1 33 . 1 1 6 6 LEU HB3 H 1 1.683 0.02 . 2 . . . . 228 LEU HB2 . 17040 1 34 . 1 1 6 6 LEU HD11 H 1 0.921 0.02 . 2 . . . . 228 LEU HD11 . 17040 1 35 . 1 1 6 6 LEU HD12 H 1 0.921 0.02 . 2 . . . . 228 LEU HD11 . 17040 1 36 . 1 1 6 6 LEU HD13 H 1 0.921 0.02 . 2 . . . . 228 LEU HD11 . 17040 1 37 . 1 1 6 6 LEU HD21 H 1 0.862 0.02 . 2 . . . . 228 LEU HD21 . 17040 1 38 . 1 1 6 6 LEU HD22 H 1 0.862 0.02 . 2 . . . . 228 LEU HD21 . 17040 1 39 . 1 1 6 6 LEU HD23 H 1 0.862 0.02 . 2 . . . . 228 LEU HD21 . 17040 1 40 . 1 1 6 6 LEU HG H 1 1.616 0.02 . 1 . . . . 228 LEU HG . 17040 1 41 . 1 1 7 7 LEU H H 1 8.296 0.02 . 1 . . . . 229 LEU HN . 17040 1 42 . 1 1 7 7 LEU HA H 1 4.203 0.02 . 1 . . . . 229 LEU HA . 17040 1 43 . 1 1 7 7 LEU HB2 H 1 1.514 0.02 . 2 . . . . 229 LEU HB1 . 17040 1 44 . 1 1 7 7 LEU HB3 H 1 1.607 0.02 . 2 . . . . 229 LEU HB2 . 17040 1 45 . 1 1 7 7 LEU HD11 H 1 0.868 0.02 . 2 . . . . 229 LEU HD11 . 17040 1 46 . 1 1 7 7 LEU HD12 H 1 0.868 0.02 . 2 . . . . 229 LEU HD11 . 17040 1 47 . 1 1 7 7 LEU HD13 H 1 0.868 0.02 . 2 . . . . 229 LEU HD11 . 17040 1 48 . 1 1 7 7 LEU HD21 H 1 0.815 0.02 . 2 . . . . 229 LEU HD21 . 17040 1 49 . 1 1 7 7 LEU HD22 H 1 0.815 0.02 . 2 . . . . 229 LEU HD21 . 17040 1 50 . 1 1 7 7 LEU HD23 H 1 0.815 0.02 . 2 . . . . 229 LEU HD21 . 17040 1 51 . 1 1 7 7 LEU HG H 1 1.461 0.02 . 1 . . . . 229 LEU HG . 17040 1 52 . 1 1 8 8 PHE H H 1 8.474 0.02 . 1 . . . . 230 PHE HN . 17040 1 53 . 1 1 8 8 PHE HA H 1 4.363 0.02 . 1 . . . . 230 PHE HA . 17040 1 54 . 1 1 8 8 PHE HB2 H 1 3.162 0.02 . 2 . . . . 230 PHE HB1 . 17040 1 55 . 1 1 8 8 PHE HB3 H 1 3.136 0.02 . 2 . . . . 230 PHE HB2 . 17040 1 56 . 1 1 8 8 PHE HD1 H 1 7.234 0.02 . 3 . . . . 230 PHE HD1 . 17040 1 57 . 1 1 8 8 PHE HE1 H 1 7.251 0.02 . 3 . . . . 230 PHE HE1 . 17040 1 58 . 1 1 8 8 PHE HZ H 1 7.175 0.02 . 1 . . . . 230 PHE HZ . 17040 1 59 . 1 1 9 9 GLY H H 1 8.495 0.02 . 1 . . . . 231 GLY HN . 17040 1 60 . 1 1 9 9 GLY HA2 H 1 3.998 0.02 . 2 . . . . 231 GLY HA1 . 17040 1 61 . 1 1 9 9 GLY HA3 H 1 3.781 0.02 . 2 . . . . 231 GLY HA2 . 17040 1 62 . 1 1 10 10 SER H H 1 8.071 0.02 . 1 . . . . 232 SER HN . 17040 1 63 . 1 1 10 10 SER HA H 1 4.375 0.02 . 1 . . . . 232 SER HA . 17040 1 64 . 1 1 10 10 SER HB2 H 1 3.985 0.02 . 2 . . . . 232 SER HB1 . 17040 1 65 . 1 1 10 10 SER HB3 H 1 3.901 0.02 . 2 . . . . 232 SER HB2 . 17040 1 66 . 1 1 11 11 ILE H H 1 7.970 0.02 . 1 . . . . 233 ILE HN . 17040 1 67 . 1 1 11 11 ILE HA H 1 3.918 0.02 . 1 . . . . 233 ILE HA . 17040 1 68 . 1 1 11 11 ILE HB H 1 1.974 0.02 . 1 . . . . 233 ILE HB . 17040 1 69 . 1 1 11 11 ILE HD11 H 1 0.852 0.02 . 1 . . . . 233 ILE HD11 . 17040 1 70 . 1 1 11 11 ILE HD12 H 1 0.852 0.02 . 1 . . . . 233 ILE HD11 . 17040 1 71 . 1 1 11 11 ILE HD13 H 1 0.852 0.02 . 1 . . . . 233 ILE HD11 . 17040 1 72 . 1 1 11 11 ILE HG12 H 1 1.668 0.02 . 2 . . . . 233 ILE HG11 . 17040 1 73 . 1 1 11 11 ILE HG13 H 1 1.163 0.02 . 2 . . . . 233 ILE HG12 . 17040 1 74 . 1 1 11 11 ILE HG21 H 1 0.874 0.02 . 1 . . . . 233 ILE HG21 . 17040 1 75 . 1 1 11 11 ILE HG22 H 1 0.874 0.02 . 1 . . . . 233 ILE HG21 . 17040 1 76 . 1 1 11 11 ILE HG23 H 1 0.874 0.02 . 1 . . . . 233 ILE HG21 . 17040 1 77 . 1 1 12 12 ILE H H 1 7.830 0.02 . 1 . . . . 234 ILE HN . 17040 1 78 . 1 1 12 12 ILE HA H 1 3.933 0.02 . 1 . . . . 234 ILE HA . 17040 1 79 . 1 1 12 12 ILE HB H 1 1.886 0.02 . 1 . . . . 234 ILE HB . 17040 1 80 . 1 1 12 12 ILE HD11 H 1 0.805 0.02 . 1 . . . . 234 ILE HD11 . 17040 1 81 . 1 1 12 12 ILE HD12 H 1 0.805 0.02 . 1 . . . . 234 ILE HD11 . 17040 1 82 . 1 1 12 12 ILE HD13 H 1 0.805 0.02 . 1 . . . . 234 ILE HD11 . 17040 1 83 . 1 1 12 12 ILE HG12 H 1 1.485 0.02 . 2 . . . . 234 ILE HG11 . 17040 1 84 . 1 1 12 12 ILE HG13 H 1 1.204 0.02 . 2 . . . . 234 ILE HG12 . 17040 1 85 . 1 1 12 12 ILE HG21 H 1 0.880 0.02 . 1 . . . . 234 ILE HG21 . 17040 1 86 . 1 1 12 12 ILE HG22 H 1 0.880 0.02 . 1 . . . . 234 ILE HG21 . 17040 1 87 . 1 1 12 12 ILE HG23 H 1 0.880 0.02 . 1 . . . . 234 ILE HG21 . 17040 1 88 . 1 1 13 13 SER H H 1 7.735 0.02 . 1 . . . . 235 SER HN . 17040 1 89 . 1 1 13 13 SER HA H 1 4.306 0.02 . 1 . . . . 235 SER HA . 17040 1 90 . 1 1 13 13 SER HB2 H 1 3.952 0.02 . 2 . . . . 235 SER HB1 . 17040 1 91 . 1 1 13 13 SER HB3 H 1 3.911 0.02 . 2 . . . . 235 SER HB2 . 17040 1 92 . 1 1 14 14 ALA H H 1 7.664 0.02 . 1 . . . . 236 ALA HN . 17040 1 93 . 1 1 14 14 ALA HA H 1 4.349 0.02 . 1 . . . . 236 ALA HA . 17040 1 94 . 1 1 14 14 ALA HB1 H 1 1.470 0.02 . 1 . . . . 236 ALA HB1 . 17040 1 95 . 1 1 14 14 ALA HB2 H 1 1.470 0.02 . 1 . . . . 236 ALA HB1 . 17040 1 96 . 1 1 14 14 ALA HB3 H 1 1.470 0.02 . 1 . . . . 236 ALA HB1 . 17040 1 97 . 1 1 15 15 VAL H H 1 7.444 0.02 . 1 . . . . 237 VAL HN . 17040 1 98 . 1 1 15 15 VAL HA H 1 4.006 0.02 . 1 . . . . 237 VAL HA . 17040 1 99 . 1 1 15 15 VAL HB H 1 2.084 0.02 . 1 . . . . 237 VAL HB . 17040 1 100 . 1 1 15 15 VAL HG11 H 1 0.928 0.02 . 2 . . . . 237 VAL HG11 . 17040 1 101 . 1 1 15 15 VAL HG12 H 1 0.928 0.02 . 2 . . . . 237 VAL HG11 . 17040 1 102 . 1 1 15 15 VAL HG13 H 1 0.928 0.02 . 2 . . . . 237 VAL HG11 . 17040 1 103 . 1 1 15 15 VAL HG21 H 1 0.825 0.02 . 2 . . . . 237 VAL HG21 . 17040 1 104 . 1 1 15 15 VAL HG22 H 1 0.825 0.02 . 2 . . . . 237 VAL HG21 . 17040 1 105 . 1 1 15 15 VAL HG23 H 1 0.825 0.02 . 2 . . . . 237 VAL HG21 . 17040 1 106 . 1 1 16 16 ASP H H 1 8.241 0.02 . 1 . . . . 238 ASP HN . 17040 1 107 . 1 1 16 16 ASP HA H 1 4.961 0.02 . 1 . . . . 238 ASP HA . 17040 1 108 . 1 1 16 16 ASP HB2 H 1 2.967 0.02 . 2 . . . . 238 ASP HB1 . 17040 1 109 . 1 1 16 16 ASP HB3 H 1 2.704 0.02 . 2 . . . . 238 ASP HB2 . 17040 1 110 . 1 1 17 17 PRO HA H 1 4.074 0.02 . 1 . . . . 239 PRO HA . 17040 1 111 . 1 1 17 17 PRO HB2 H 1 2.025 0.02 . 2 . . . . 239 PRO HB1 . 17040 1 112 . 1 1 17 17 PRO HB3 H 1 1.967 0.02 . 2 . . . . 239 PRO HB2 . 17040 1 113 . 1 1 17 17 PRO HD2 H 1 4.132 0.02 . 2 . . . . 239 PRO HD1 . 17040 1 114 . 1 1 17 17 PRO HD3 H 1 4.117 0.02 . 2 . . . . 239 PRO HD2 . 17040 1 115 . 1 1 17 17 PRO HG2 H 1 2.207 0.02 . 2 . . . . 239 PRO HG1 . 17040 1 116 . 1 1 18 18 VAL H H 1 7.951 0.02 . 1 . . . . 240 VAL HN . 17040 1 117 . 1 1 18 18 VAL HA H 1 3.607 0.02 . 1 . . . . 240 VAL HA . 17040 1 118 . 1 1 18 18 VAL HB H 1 2.224 0.02 . 1 . . . . 240 VAL HB . 17040 1 119 . 1 1 18 18 VAL HG11 H 1 1.050 0.02 . 2 . . . . 240 VAL HG11 . 17040 1 120 . 1 1 18 18 VAL HG12 H 1 1.050 0.02 . 2 . . . . 240 VAL HG11 . 17040 1 121 . 1 1 18 18 VAL HG13 H 1 1.050 0.02 . 2 . . . . 240 VAL HG11 . 17040 1 122 . 1 1 18 18 VAL HG21 H 1 0.962 0.02 . 2 . . . . 240 VAL HG21 . 17040 1 123 . 1 1 18 18 VAL HG22 H 1 0.962 0.02 . 2 . . . . 240 VAL HG21 . 17040 1 124 . 1 1 18 18 VAL HG23 H 1 0.962 0.02 . 2 . . . . 240 VAL HG21 . 17040 1 125 . 1 1 19 19 ALA H H 1 7.441 0.02 . 1 . . . . 241 ALA HN . 17040 1 126 . 1 1 19 19 ALA HA H 1 4.213 0.02 . 1 . . . . 241 ALA HA . 17040 1 127 . 1 1 19 19 ALA HB1 H 1 1.563 0.02 . 1 . . . . 241 ALA HB1 . 17040 1 128 . 1 1 19 19 ALA HB2 H 1 1.563 0.02 . 1 . . . . 241 ALA HB1 . 17040 1 129 . 1 1 19 19 ALA HB3 H 1 1.563 0.02 . 1 . . . . 241 ALA HB1 . 17040 1 130 . 1 1 20 20 VAL H H 1 7.630 0.02 . 1 . . . . 242 VAL HN . 17040 1 131 . 1 1 20 20 VAL HA H 1 3.517 0.02 . 1 . . . . 242 VAL HA . 17040 1 132 . 1 1 20 20 VAL HB H 1 2.138 0.02 . 1 . . . . 242 VAL HB . 17040 1 133 . 1 1 20 20 VAL HG11 H 1 0.984 0.02 . 2 . . . . 242 VAL HG11 . 17040 1 134 . 1 1 20 20 VAL HG12 H 1 0.984 0.02 . 2 . . . . 242 VAL HG11 . 17040 1 135 . 1 1 20 20 VAL HG13 H 1 0.984 0.02 . 2 . . . . 242 VAL HG11 . 17040 1 136 . 1 1 20 20 VAL HG21 H 1 0.825 0.02 . 2 . . . . 242 VAL HG21 . 17040 1 137 . 1 1 20 20 VAL HG22 H 1 0.825 0.02 . 2 . . . . 242 VAL HG21 . 17040 1 138 . 1 1 20 20 VAL HG23 H 1 0.825 0.02 . 2 . . . . 242 VAL HG21 . 17040 1 139 . 1 1 21 21 LEU H H 1 8.043 0.02 . 1 . . . . 243 LEU HN . 17040 1 140 . 1 1 21 21 LEU HA H 1 4.048 0.02 . 1 . . . . 243 LEU HA . 17040 1 141 . 1 1 21 21 LEU HB2 H 1 1.751 0.02 . 2 . . . . 243 LEU HB1 . 17040 1 142 . 1 1 21 21 LEU HB3 H 1 1.829 0.02 . 2 . . . . 243 LEU HB2 . 17040 1 143 . 1 1 21 21 LEU HD11 H 1 0.978 0.02 . 2 . . . . 243 LEU HD11 . 17040 1 144 . 1 1 21 21 LEU HD12 H 1 0.978 0.02 . 2 . . . . 243 LEU HD11 . 17040 1 145 . 1 1 21 21 LEU HD13 H 1 0.978 0.02 . 2 . . . . 243 LEU HD11 . 17040 1 146 . 1 1 21 21 LEU HD21 H 1 0.922 0.02 . 2 . . . . 243 LEU HD21 . 17040 1 147 . 1 1 21 21 LEU HD22 H 1 0.922 0.02 . 2 . . . . 243 LEU HD21 . 17040 1 148 . 1 1 21 21 LEU HD23 H 1 0.922 0.02 . 2 . . . . 243 LEU HD21 . 17040 1 149 . 1 1 21 21 LEU HG H 1 1.782 0.02 . 1 . . . . 243 LEU HG . 17040 1 150 . 1 1 22 22 ALA H H 1 7.868 0.02 . 1 . . . . 244 ALA HN . 17040 1 151 . 1 1 22 22 ALA HA H 1 4.194 0.02 . 1 . . . . 244 ALA HA . 17040 1 152 . 1 1 22 22 ALA HB1 H 1 1.563 0.02 . 1 . . . . 244 ALA HB1 . 17040 1 153 . 1 1 22 22 ALA HB2 H 1 1.563 0.02 . 1 . . . . 244 ALA HB1 . 17040 1 154 . 1 1 22 22 ALA HB3 H 1 1.563 0.02 . 1 . . . . 244 ALA HB1 . 17040 1 155 . 1 1 23 23 VAL H H 1 7.734 0.02 . 1 . . . . 245 VAL HN . 17040 1 156 . 1 1 23 23 VAL HA H 1 3.771 0.02 . 1 . . . . 245 VAL HA . 17040 1 157 . 1 1 23 23 VAL HB H 1 2.272 0.02 . 1 . . . . 245 VAL HB . 17040 1 158 . 1 1 23 23 VAL HG11 H 1 1.113 0.02 . 2 . . . . 245 VAL HG11 . 17040 1 159 . 1 1 23 23 VAL HG12 H 1 1.113 0.02 . 2 . . . . 245 VAL HG11 . 17040 1 160 . 1 1 23 23 VAL HG13 H 1 1.113 0.02 . 2 . . . . 245 VAL HG11 . 17040 1 161 . 1 1 23 23 VAL HG21 H 1 0.901 0.02 . 2 . . . . 245 VAL HG21 . 17040 1 162 . 1 1 23 23 VAL HG22 H 1 0.901 0.02 . 2 . . . . 245 VAL HG21 . 17040 1 163 . 1 1 23 23 VAL HG23 H 1 0.901 0.02 . 2 . . . . 245 VAL HG21 . 17040 1 164 . 1 1 24 24 PHE H H 1 8.177 0.02 . 1 . . . . 246 PHE HN . 17040 1 165 . 1 1 24 24 PHE HA H 1 4.179 0.02 . 1 . . . . 246 PHE HA . 17040 1 166 . 1 1 24 24 PHE HB2 H 1 3.233 0.02 . 2 . . . . 246 PHE HB1 . 17040 1 167 . 1 1 24 24 PHE HB3 H 1 3.206 0.02 . 2 . . . . 246 PHE HB2 . 17040 1 168 . 1 1 24 24 PHE HD1 H 1 7.173 0.02 . 3 . . . . 246 PHE HD1 . 17040 1 169 . 1 1 24 24 PHE HE1 H 1 7.115 0.02 . 3 . . . . 246 PHE HE1 . 17040 1 170 . 1 1 24 24 PHE HZ H 1 6.972 0.02 . 1 . . . . 246 PHE HZ . 17040 1 171 . 1 1 25 25 GLU H H 1 8.677 0.02 . 1 . . . . 247 GLU HN . 17040 1 172 . 1 1 25 25 GLU HA H 1 4.096 0.02 . 1 . . . . 247 GLU HA . 17040 1 173 . 1 1 25 25 GLU HB2 H 1 2.241 0.02 . 2 . . . . 247 GLU HB1 . 17040 1 174 . 1 1 25 25 GLU HB3 H 1 2.167 0.02 . 2 . . . . 247 GLU HB2 . 17040 1 175 . 1 1 25 25 GLU HG2 H 1 2.626 0.02 . 2 . . . . 247 GLU HG1 . 17040 1 176 . 1 1 25 25 GLU HG3 H 1 2.540 0.02 . 2 . . . . 247 GLU HG2 . 17040 1 177 . 1 1 26 26 GLU H H 1 7.923 0.02 . 1 . . . . 248 GLU HN . 17040 1 178 . 1 1 26 26 GLU HA H 1 4.148 0.02 . 1 . . . . 248 GLU HA . 17040 1 179 . 1 1 26 26 GLU HB2 H 1 2.279 0.02 . 2 . . . . 248 GLU HB1 . 17040 1 180 . 1 1 26 26 GLU HB3 H 1 2.183 0.02 . 2 . . . . 248 GLU HB2 . 17040 1 181 . 1 1 26 26 GLU HG2 H 1 2.463 0.02 . 2 . . . . 248 GLU HG1 . 17040 1 182 . 1 1 27 27 ILE H H 1 8.037 0.02 . 1 . . . . 249 ILE HN . 17040 1 183 . 1 1 27 27 ILE HA H 1 3.723 0.02 . 1 . . . . 249 ILE HA . 17040 1 184 . 1 1 27 27 ILE HB H 1 1.912 0.02 . 1 . . . . 249 ILE HB . 17040 1 185 . 1 1 27 27 ILE HD11 H 1 0.792 0.02 . 1 . . . . 249 ILE HD11 . 17040 1 186 . 1 1 27 27 ILE HD12 H 1 0.792 0.02 . 1 . . . . 249 ILE HD11 . 17040 1 187 . 1 1 27 27 ILE HD13 H 1 0.792 0.02 . 1 . . . . 249 ILE HD11 . 17040 1 188 . 1 1 27 27 ILE HG12 H 1 1.784 0.02 . 2 . . . . 249 ILE HG11 . 17040 1 189 . 1 1 27 27 ILE HG13 H 1 1.114 0.02 . 2 . . . . 249 ILE HG12 . 17040 1 190 . 1 1 27 27 ILE HG21 H 1 0.852 0.02 . 1 . . . . 249 ILE HG21 . 17040 1 191 . 1 1 27 27 ILE HG22 H 1 0.852 0.02 . 1 . . . . 249 ILE HG21 . 17040 1 192 . 1 1 27 27 ILE HG23 H 1 0.852 0.02 . 1 . . . . 249 ILE HG21 . 17040 1 193 . 1 1 28 28 HIS H H 1 8.333 0.02 . 1 . . . . 250 HIS HN . 17040 1 194 . 1 1 28 28 HIS HA H 1 4.332 0.02 . 1 . . . . 250 HIS HA . 17040 1 195 . 1 1 28 28 HIS HB2 H 1 3.281 0.02 . 2 . . . . 250 HIS HB1 . 17040 1 196 . 1 1 28 28 HIS HB3 H 1 2.905 0.02 . 2 . . . . 250 HIS HB2 . 17040 1 197 . 1 1 28 28 HIS HD2 H 1 7.208 0.02 . 1 . . . . 250 HIS HD2 . 17040 1 198 . 1 1 28 28 HIS HE1 H 1 8.586 0.02 . 1 . . . . 250 HIS HE1 . 17040 1 199 . 1 1 29 29 LYS H H 1 7.948 0.02 . 1 . . . . 251 LYS HN . 17040 1 200 . 1 1 29 29 LYS HA H 1 4.002 0.02 . 1 . . . . 251 LYS HA . 17040 1 201 . 1 1 29 29 LYS HB2 H 1 1.870 0.02 . 2 . . . . 251 LYS HB1 . 17040 1 202 . 1 1 29 29 LYS HD2 H 1 1.670 0.02 . 2 . . . . 251 LYS HD1 . 17040 1 203 . 1 1 29 29 LYS HE2 H 1 2.958 0.02 . 2 . . . . 251 LYS HE1 . 17040 1 204 . 1 1 29 29 LYS HG2 H 1 1.525 0.02 . 2 . . . . 251 LYS HG1 . 17040 1 205 . 1 1 29 29 LYS HG3 H 1 1.411 0.02 . 2 . . . . 251 LYS HG2 . 17040 1 206 . 1 1 30 30 LYS H H 1 7.913 0.02 . 1 . . . . 252 LYS HN . 17040 1 207 . 1 1 30 30 LYS HA H 1 4.178 0.02 . 1 . . . . 252 LYS HA . 17040 1 208 . 1 1 30 30 LYS HB2 H 1 1.865 0.02 . 2 . . . . 252 LYS HB1 . 17040 1 209 . 1 1 30 30 LYS HD2 H 1 1.672 0.02 . 2 . . . . 252 LYS HD1 . 17040 1 210 . 1 1 30 30 LYS HG2 H 1 1.509 0.02 . 2 . . . . 252 LYS HG1 . 17040 1 211 . 1 1 31 31 LYS H H 1 8.118 0.02 . 1 . . . . 253 LYS HN . 17040 1 212 . 1 1 31 31 LYS HA H 1 4.234 0.02 . 1 . . . . 253 LYS HA . 17040 1 213 . 1 1 31 31 LYS HB2 H 1 1.861 0.02 . 2 . . . . 253 LYS HB1 . 17040 1 214 . 1 1 31 31 LYS HB3 H 1 1.772 0.02 . 2 . . . . 253 LYS HB2 . 17040 1 215 . 1 1 31 31 LYS HD2 H 1 1.671 0.02 . 2 . . . . 253 LYS HD1 . 17040 1 216 . 1 1 31 31 LYS HG2 H 1 1.457 0.02 . 2 . . . . 253 LYS HG1 . 17040 1 stop_ save_