data_1968 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1968 _Entry.Title ; Location of an alpha-Helix in Fragment 96-133 from Bovine Somatotropin by 1H NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Paul Gooley . R. . 1968 2 Neil MacKenzie . E. . 1968 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1968 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 241 1968 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 6 . . 2010-06-16 . revision BMRB 'Complete natural source information' 1968 5 . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 1968 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1968 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1968 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1968 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1968 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1968 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Gooley, Paul R., MacKenzie, Neil E., "Location of an alpha-Helix in Fragment 96-133 from Bovine Somatotropin by 1H NMR Spectroscopy," Biochemistry 27 (11), 4032-4040 (1988). ; _Citation.Title ; Location of an alpha-Helix in Fragment 96-133 from Bovine Somatotropin by 1H NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 11 _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 4032 _Citation.Page_last 4040 _Citation.Year 1988 _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 Paul Gooley . R. . 1968 1 2 Neil MacKenzie . E. . 1968 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_endothelin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_endothelin _Assembly.Entry_ID 1968 _Assembly.ID 1 _Assembly.Name endothelin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 endothelin 1 $endothelin . . . . . . . . . 1968 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID endothelin system 1968 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_endothelin _Entity.Sf_category entity _Entity.Sf_framecode endothelin _Entity.Entry_ID 1968 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name endothelin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VFTNSLVFGTSDRVYEKLKD LEEGILALMRELEDGTPR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NLE _Entity.Nonpolymer_comp_label $chem_comp_NLE _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 2395 . somatotropin . . . . . 100.00 133 100.00 100.00 2.82e-16 . . . . 1968 1 2 no DBJ BAA00368 . "growth hormone [Capra hircus]" . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 3 no DBJ BAE66634 . "growth hormone [Ovis aries]" . . . . . 100.00 187 97.37 97.37 3.11e-15 . . . . 1968 1 4 no EMBL CAA04181 . "growth hormone [Bubalus bubalis]" . . . . . 78.95 54 100.00 100.00 7.93e-11 . . . . 1968 1 5 no EMBL CAA09679 . "growth hormone [Bubalus bubalis]" . . . . . 100.00 217 100.00 100.00 2.57e-16 . . . . 1968 1 6 no EMBL CAA23445 . "unnamed protein product [Bos taurus]" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 7 no EMBL CAA30083 . "unnamed protein product [Capra hircus]" . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 8 no EMBL CAA31063 . "growth hormone [Ovis aries]" . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 9 no GB AAA30542 . "presomatotropin [Bos taurus]" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 10 no GB AAA30543 . "growth hormone precursor [Bos taurus]" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 11 no GB AAA30544 . "growth hormone [Bos taurus]" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 12 no GB AAA30556 . "adrenocorticotropic [Bos taurus]" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 13 no GB AAB24467 . "growth hormone [Ovis aries]" . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 14 no PRF 1005182A . somatotropin,pre . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 15 no PRF 1510157A . somatotropin . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 16 no PRF 1805146A . somatotropin . . . . . 100.00 217 97.37 97.37 9.49e-15 . . . . 1968 1 17 no REF NP_001009315 . "somatotropin precursor [Ovis aries]" . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 18 no REF NP_001166330 . "somatotropin precursor [Cavia porcellus]" . . . . . 100.00 216 97.37 97.37 1.82e-15 . . . . 1968 1 19 no REF NP_001272515 . "somatotropin precursor [Capra hircus]" . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 20 no REF NP_001277858 . "somatotropin-like precursor [Bubalus bubalis]" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 21 no REF NP_851339 . "somatotropin precursor [Bos taurus]" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 22 no SP O18938 . "RecName: Full=Somatotropin; AltName: Full=Growth hormone; Flags: Precursor" . . . . . 100.00 217 100.00 100.00 2.57e-16 . . . . 1968 1 23 no SP P01246 . "RecName: Full=Somatotropin; AltName: Full=Growth hormone; Flags: Precursor" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 24 no SP P56437 . "RecName: Full=Somatotropin; AltName: Full=Growth hormone; Flags: Precursor" . . . . . 100.00 217 100.00 100.00 3.93e-16 . . . . 1968 1 25 no SP P67930 . "RecName: Full=Somatotropin; AltName: Full=Growth hormone; Flags: Precursor" . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 26 no SP P67931 . "RecName: Full=Somatotropin; AltName: Full=Growth hormone; Flags: Precursor" . . . . . 100.00 217 97.37 97.37 9.12e-15 . . . . 1968 1 27 no TPE CDW51456 . "TPA: growth hormone B1 [Cavia porcellus]" . . . . . 100.00 216 97.37 97.37 1.82e-15 . . . . 1968 1 28 no TPG DAA18334 . "TPA: somatotropin precursor [Bos taurus]" . . . . . 100.00 217 100.00 100.00 3.67e-16 . . . . 1968 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID endothelin common 1968 1 Nle7 variant 1968 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 96 VAL . 1968 1 2 97 PHE . 1968 1 3 98 THR . 1968 1 4 99 ASN . 1968 1 5 100 SER . 1968 1 6 101 LEU . 1968 1 7 102 VAL . 1968 1 8 103 PHE . 1968 1 9 104 GLY . 1968 1 10 105 THR . 1968 1 11 106 SER . 1968 1 12 107 ASP . 1968 1 13 108 ARG . 1968 1 14 109 VAL . 1968 1 15 110 TYR . 1968 1 16 111 GLU . 1968 1 17 112 LYS . 1968 1 18 113 LEU . 1968 1 19 114 LYS . 1968 1 20 115 ASP . 1968 1 21 116 LEU . 1968 1 22 117 GLU . 1968 1 23 118 GLU . 1968 1 24 119 GLY . 1968 1 25 120 ILE . 1968 1 26 121 LEU . 1968 1 27 122 ALA . 1968 1 28 123 LEU . 1968 1 29 124 MET . 1968 1 30 125 ARG . 1968 1 31 126 GLU . 1968 1 32 127 LEU . 1968 1 33 128 GLU . 1968 1 34 129 ASP . 1968 1 35 130 GLY . 1968 1 36 131 THR . 1968 1 37 132 PRO . 1968 1 38 133 ARG . 1968 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 . VAL 1 1 1968 1 . PHE 2 2 1968 1 . THR 3 3 1968 1 . ASN 4 4 1968 1 . SER 5 5 1968 1 . LEU 6 6 1968 1 . VAL 7 7 1968 1 . PHE 8 8 1968 1 . GLY 9 9 1968 1 . THR 10 10 1968 1 . SER 11 11 1968 1 . ASP 12 12 1968 1 . ARG 13 13 1968 1 . VAL 14 14 1968 1 . TYR 15 15 1968 1 . GLU 16 16 1968 1 . LYS 17 17 1968 1 . LEU 18 18 1968 1 . LYS 19 19 1968 1 . ASP 20 20 1968 1 . LEU 21 21 1968 1 . GLU 22 22 1968 1 . GLU 23 23 1968 1 . GLY 24 24 1968 1 . ILE 25 25 1968 1 . LEU 26 26 1968 1 . ALA 27 27 1968 1 . LEU 28 28 1968 1 . MET 29 29 1968 1 . ARG 30 30 1968 1 . GLU 31 31 1968 1 . LEU 32 32 1968 1 . GLU 33 33 1968 1 . ASP 34 34 1968 1 . GLY 35 35 1968 1 . THR 36 36 1968 1 . PRO 37 37 1968 1 . ARG 38 38 1968 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 1968 _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 $endothelin . 9606 organism . 'Homo sapiens' Human . Eukaryota Metazoa Homo sapiens sapiens . . . . . . . . . . . . . . . . . . . . . 1968 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 1968 _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 $endothelin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1968 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 1968 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/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 LEU _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 Corina _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 1968 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1968 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 1968 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 1968 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 1968 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 1968 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 1968 NLE 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)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1968 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 1968 NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 1968 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 1968 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 1968 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 1968 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 1968 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 1968 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 1968 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 1968 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 1968 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 1968 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 1968 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 1968 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 1968 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 1968 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 1968 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 1968 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 1968 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 1968 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 1968 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 1968 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 1968 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 1968 NLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 1968 NLE 2 . SING N H no N 2 . 1968 NLE 3 . SING N HN2 no N 3 . 1968 NLE 4 . SING CA C no N 4 . 1968 NLE 5 . SING CA CB no N 5 . 1968 NLE 6 . SING CA HA no N 6 . 1968 NLE 7 . DOUB C O no N 7 . 1968 NLE 8 . SING C OXT no N 8 . 1968 NLE 9 . SING OXT HXT no N 9 . 1968 NLE 10 . SING CB CG no N 10 . 1968 NLE 11 . SING CB HB2 no N 11 . 1968 NLE 12 . SING CB HB3 no N 12 . 1968 NLE 13 . SING CG CD no N 13 . 1968 NLE 14 . SING CG HG2 no N 14 . 1968 NLE 15 . SING CG HG3 no N 15 . 1968 NLE 16 . SING CD CE no N 16 . 1968 NLE 17 . SING CD HD2 no N 17 . 1968 NLE 18 . SING CD HD3 no N 18 . 1968 NLE 19 . SING CE HE1 no N 19 . 1968 NLE 20 . SING CE HE2 no N 20 . 1968 NLE 21 . SING CE HE3 no N 21 . 1968 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1968 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1968 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.6 . n/a 1968 1 temperature 308 . K 1968 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1968 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 1968 _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 unknown unknown . 0 'spectrometer information not available' . . 1968 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 1968 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1968 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1968 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1968 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1968 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1968 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 VAL HA H 1 3.81 . . 1 . . . . 96 VAL HA . 1968 1 2 . 1 1 1 1 VAL HB H 1 2.21 . . 1 . . . . 96 VAL HB . 1968 1 3 . 1 1 1 1 VAL HG11 H 1 0.99 . . 2 . . . . 96 VAL HG11 . 1968 1 4 . 1 1 1 1 VAL HG12 H 1 0.99 . . 2 . . . . 96 VAL HG12 . 1968 1 5 . 1 1 1 1 VAL HG13 H 1 0.99 . . 2 . . . . 96 VAL HG13 . 1968 1 6 . 1 1 1 1 VAL HG21 H 1 1.02 . . 2 . . . . 96 VAL HG21 . 1968 1 7 . 1 1 1 1 VAL HG22 H 1 1.02 . . 2 . . . . 96 VAL HG22 . 1968 1 8 . 1 1 1 1 VAL HG23 H 1 1.02 . . 2 . . . . 96 VAL HG23 . 1968 1 9 . 1 1 2 2 PHE H H 1 8.53 . . 1 . . . . 97 PHE H . 1968 1 10 . 1 1 2 2 PHE HA H 1 4.79 . . 1 . . . . 97 PHE HA . 1968 1 11 . 1 1 2 2 PHE HB2 H 1 3.11 . . 2 . . . . 97 PHE HB2 . 1968 1 12 . 1 1 2 2 PHE HB3 H 1 3.19 . . 2 . . . . 97 PHE HB3 . 1968 1 13 . 1 1 3 3 THR H H 1 7.86 . . 1 . . . . 98 THR H . 1968 1 14 . 1 1 3 3 THR HA H 1 4.27 . . 1 . . . . 98 THR HA . 1968 1 15 . 1 1 3 3 THR HB H 1 4.2 . . 1 . . . . 98 THR HB . 1968 1 16 . 1 1 3 3 THR HG21 H 1 1.15 . . 1 . . . . 98 THR HG21 . 1968 1 17 . 1 1 3 3 THR HG22 H 1 1.15 . . 1 . . . . 98 THR HG22 . 1968 1 18 . 1 1 3 3 THR HG23 H 1 1.15 . . 1 . . . . 98 THR HG23 . 1968 1 19 . 1 1 4 4 ASN H H 1 8.08 . . 1 . . . . 99 ASN H . 1968 1 20 . 1 1 4 4 ASN HA H 1 4.65 . . 1 . . . . 99 ASN HA . 1968 1 21 . 1 1 4 4 ASN HB2 H 1 2.78 . . 2 . . . . 99 ASN HB2 . 1968 1 22 . 1 1 4 4 ASN HB3 H 1 2.86 . . 2 . . . . 99 ASN HB3 . 1968 1 23 . 1 1 4 4 ASN HD21 H 1 6.68 . . 2 . . . . 99 ASN HD21 . 1968 1 24 . 1 1 4 4 ASN HD22 H 1 7.44 . . 2 . . . . 99 ASN HD22 . 1968 1 25 . 1 1 5 5 SER H H 1 8.12 . . 1 . . . . 100 SER H . 1968 1 26 . 1 1 5 5 SER HA H 1 4.37 . . 1 . . . . 100 SER HA . 1968 1 27 . 1 1 5 5 SER HB2 H 1 3.95 . . 2 . . . . 100 SER HB2 . 1968 1 28 . 1 1 5 5 SER HB3 H 1 3.89 . . 2 . . . . 100 SER HB3 . 1968 1 29 . 1 1 6 6 LEU H H 1 7.98 . . 1 . . . . 101 LEU H . 1968 1 30 . 1 1 6 6 LEU HA H 1 4.31 . . 1 . . . . 101 LEU HA . 1968 1 31 . 1 1 6 6 LEU HB2 H 1 1.59 . . 2 . . . . 101 LEU HB2 . 1968 1 32 . 1 1 6 6 LEU HB3 H 1 1.71 . . 2 . . . . 101 LEU HB3 . 1968 1 33 . 1 1 6 6 LEU HG H 1 1.64 . . 1 . . . . 101 LEU HG . 1968 1 34 . 1 1 6 6 LEU HD11 H 1 0.88 . . 2 . . . . 101 LEU HD11 . 1968 1 35 . 1 1 6 6 LEU HD12 H 1 0.88 . . 2 . . . . 101 LEU HD12 . 1968 1 36 . 1 1 6 6 LEU HD13 H 1 0.88 . . 2 . . . . 101 LEU HD13 . 1968 1 37 . 1 1 6 6 LEU HD21 H 1 0.94 . . 2 . . . . 101 LEU HD21 . 1968 1 38 . 1 1 6 6 LEU HD22 H 1 0.94 . . 2 . . . . 101 LEU HD22 . 1968 1 39 . 1 1 6 6 LEU HD23 H 1 0.94 . . 2 . . . . 101 LEU HD23 . 1968 1 40 . 1 1 7 7 VAL H H 1 7.62 . . 1 . . . . 102 VAL H . 1968 1 41 . 1 1 7 7 VAL HA H 1 3.92 . . 1 . . . . 102 VAL HA . 1968 1 42 . 1 1 7 7 VAL HB H 1 1.96 . . 1 . . . . 102 VAL HB . 1968 1 43 . 1 1 7 7 VAL HG11 H 1 0.87 . . 2 . . . . 102 VAL HG11 . 1968 1 44 . 1 1 7 7 VAL HG12 H 1 0.87 . . 2 . . . . 102 VAL HG12 . 1968 1 45 . 1 1 7 7 VAL HG13 H 1 0.87 . . 2 . . . . 102 VAL HG13 . 1968 1 46 . 1 1 7 7 VAL HG21 H 1 0.76 . . 2 . . . . 102 VAL HG21 . 1968 1 47 . 1 1 7 7 VAL HG22 H 1 0.76 . . 2 . . . . 102 VAL HG22 . 1968 1 48 . 1 1 7 7 VAL HG23 H 1 0.76 . . 2 . . . . 102 VAL HG23 . 1968 1 49 . 1 1 8 8 PHE H H 1 7.86 . . 1 . . . . 103 PHE H . 1968 1 50 . 1 1 8 8 PHE HA H 1 4.58 . . 1 . . . . 103 PHE HA . 1968 1 51 . 1 1 8 8 PHE HB2 H 1 3.04 . . 2 . . . . 103 PHE HB2 . 1968 1 52 . 1 1 8 8 PHE HB3 H 1 3.22 . . 2 . . . . 103 PHE HB3 . 1968 1 53 . 1 1 9 9 GLY H H 1 8.16 . . 1 . . . . 104 GLY H . 1968 1 54 . 1 1 9 9 GLY HA2 H 1 4.01 . . 1 . . . . 104 GLY HA2 . 1968 1 55 . 1 1 9 9 GLY HA3 H 1 4.01 . . 1 . . . . 104 GLY HA3 . 1968 1 56 . 1 1 10 10 THR H H 1 7.94 . . 1 . . . . 105 THR H . 1968 1 57 . 1 1 10 10 THR HA H 1 4.28 . . 1 . . . . 105 THR HA . 1968 1 58 . 1 1 10 10 THR HB H 1 4.32 . . 1 . . . . 105 THR HB . 1968 1 59 . 1 1 10 10 THR HG21 H 1 1.26 . . 1 . . . . 105 THR HG21 . 1968 1 60 . 1 1 10 10 THR HG22 H 1 1.26 . . 1 . . . . 105 THR HG22 . 1968 1 61 . 1 1 10 10 THR HG23 H 1 1.26 . . 1 . . . . 105 THR HG23 . 1968 1 62 . 1 1 11 11 SER H H 1 8.21 . . 1 . . . . 106 SER H . 1968 1 63 . 1 1 11 11 SER HA H 1 4.33 . . 1 . . . . 106 SER HA . 1968 1 64 . 1 1 11 11 SER HB2 H 1 3.94 . . 2 . . . . 106 SER HB2 . 1968 1 65 . 1 1 11 11 SER HB3 H 1 4.01 . . 2 . . . . 106 SER HB3 . 1968 1 66 . 1 1 12 12 ASP H H 1 8.28 . . 1 . . . . 107 ASP H . 1968 1 67 . 1 1 12 12 ASP HA H 1 4.61 . . 1 . . . . 107 ASP HA . 1968 1 68 . 1 1 12 12 ASP HB2 H 1 2.86 . . 1 . . . . 107 ASP HB2 . 1968 1 69 . 1 1 12 12 ASP HB3 H 1 2.86 . . 1 . . . . 107 ASP HB3 . 1968 1 70 . 1 1 13 13 ARG H H 1 7.96 . . 1 . . . . 108 ARG H . 1968 1 71 . 1 1 13 13 ARG HA H 1 4.16 . . 1 . . . . 108 ARG HA . 1968 1 72 . 1 1 13 13 ARG HB2 H 1 1.95 . . 1 . . . . 108 ARG HB2 . 1968 1 73 . 1 1 13 13 ARG HB3 H 1 1.95 . . 1 . . . . 108 ARG HB3 . 1968 1 74 . 1 1 13 13 ARG HG2 H 1 1.73 . . 2 . . . . 108 ARG HG2 . 1968 1 75 . 1 1 13 13 ARG HG3 H 1 1.82 . . 2 . . . . 108 ARG HG3 . 1968 1 76 . 1 1 13 13 ARG HD2 H 1 3.25 . . 1 . . . . 108 ARG HD2 . 1968 1 77 . 1 1 13 13 ARG HD3 H 1 3.25 . . 1 . . . . 108 ARG HD3 . 1968 1 78 . 1 1 13 13 ARG HE H 1 7.22 . . 1 . . . . 108 ARG HE . 1968 1 79 . 1 1 14 14 VAL H H 1 7.83 . . 1 . . . . 109 VAL H . 1968 1 80 . 1 1 14 14 VAL HA H 1 3.68 . . 1 . . . . 109 VAL HA . 1968 1 81 . 1 1 14 14 VAL HB H 1 2.12 . . 1 . . . . 109 VAL HB . 1968 1 82 . 1 1 14 14 VAL HG11 H 1 1.01 . . 2 . . . . 109 VAL HG11 . 1968 1 83 . 1 1 14 14 VAL HG12 H 1 1.01 . . 2 . . . . 109 VAL HG12 . 1968 1 84 . 1 1 14 14 VAL HG13 H 1 1.01 . . 2 . . . . 109 VAL HG13 . 1968 1 85 . 1 1 14 14 VAL HG21 H 1 0.89 . . 2 . . . . 109 VAL HG21 . 1968 1 86 . 1 1 14 14 VAL HG22 H 1 0.89 . . 2 . . . . 109 VAL HG22 . 1968 1 87 . 1 1 14 14 VAL HG23 H 1 0.89 . . 2 . . . . 109 VAL HG23 . 1968 1 88 . 1 1 15 15 TYR H H 1 7.89 . . 1 . . . . 110 TYR H . 1968 1 89 . 1 1 15 15 TYR HA H 1 4.17 . . 1 . . . . 110 TYR HA . 1968 1 90 . 1 1 15 15 TYR HB2 H 1 3.13 . . 1 . . . . 110 TYR HB2 . 1968 1 91 . 1 1 15 15 TYR HB3 H 1 3.13 . . 1 . . . . 110 TYR HB3 . 1968 1 92 . 1 1 15 15 TYR HD1 H 1 6.82 . . 1 . . . . 110 TYR HD1 . 1968 1 93 . 1 1 15 15 TYR HD2 H 1 6.82 . . 1 . . . . 110 TYR HD2 . 1968 1 94 . 1 1 15 15 TYR HE1 H 1 7 . . 1 . . . . 110 TYR HE1 . 1968 1 95 . 1 1 15 15 TYR HE2 H 1 7 . . 1 . . . . 110 TYR HE2 . 1968 1 96 . 1 1 16 16 GLU H H 1 8.05 . . 1 . . . . 111 GLU H . 1968 1 97 . 1 1 16 16 GLU HA H 1 3.92 . . 1 . . . . 111 GLU HA . 1968 1 98 . 1 1 16 16 GLU HB2 H 1 2.19 . . 1 . . . . 111 GLU HB2 . 1968 1 99 . 1 1 16 16 GLU HB3 H 1 2.19 . . 1 . . . . 111 GLU HB3 . 1968 1 100 . 1 1 16 16 GLU HG2 H 1 2.57 . . 1 . . . . 111 GLU HG2 . 1968 1 101 . 1 1 16 16 GLU HG3 H 1 2.57 . . 1 . . . . 111 GLU HG3 . 1968 1 102 . 1 1 17 17 LYS H H 1 7.73 . . 1 . . . . 112 LYS H . 1968 1 103 . 1 1 17 17 LYS HA H 1 4.13 . . 1 . . . . 112 LYS HA . 1968 1 104 . 1 1 17 17 LYS HB2 H 1 2.01 . . 2 . . . . 112 LYS HB2 . 1968 1 105 . 1 1 17 17 LYS HB3 H 1 2.06 . . 2 . . . . 112 LYS HB3 . 1968 1 106 . 1 1 17 17 LYS HG2 H 1 1.56 . . 2 . . . . 112 LYS HG2 . 1968 1 107 . 1 1 17 17 LYS HG3 H 1 1.65 . . 2 . . . . 112 LYS HG3 . 1968 1 108 . 1 1 17 17 LYS HD2 H 1 1.76 . . 1 . . . . 112 LYS HD2 . 1968 1 109 . 1 1 17 17 LYS HD3 H 1 1.76 . . 1 . . . . 112 LYS HD3 . 1968 1 110 . 1 1 17 17 LYS HE2 H 1 2.99 . . 1 . . . . 112 LYS HE2 . 1968 1 111 . 1 1 17 17 LYS HE3 H 1 2.99 . . 1 . . . . 112 LYS HE3 . 1968 1 112 . 1 1 18 18 LEU H H 1 8.2 . . 1 . . . . 113 LEU H . 1968 1 113 . 1 1 18 18 LEU HA H 1 4.1 . . 1 . . . . 113 LEU HA . 1968 1 114 . 1 1 18 18 LEU HB2 H 1 1.81 . . 1 . . . . 113 LEU HB2 . 1968 1 115 . 1 1 18 18 LEU HB3 H 1 1.81 . . 1 . . . . 113 LEU HB3 . 1968 1 116 . 1 1 18 18 LEU HD11 H 1 0.86 . . 1 . . . . 113 LEU HD11 . 1968 1 117 . 1 1 18 18 LEU HD12 H 1 0.86 . . 1 . . . . 113 LEU HD12 . 1968 1 118 . 1 1 18 18 LEU HD13 H 1 0.86 . . 1 . . . . 113 LEU HD13 . 1968 1 119 . 1 1 18 18 LEU HD21 H 1 0.86 . . 1 . . . . 113 LEU HD21 . 1968 1 120 . 1 1 18 18 LEU HD22 H 1 0.86 . . 1 . . . . 113 LEU HD22 . 1968 1 121 . 1 1 18 18 LEU HD23 H 1 0.86 . . 1 . . . . 113 LEU HD23 . 1968 1 122 . 1 1 19 19 LYS H H 1 8.22 . . 1 . . . . 114 LYS H . 1968 1 123 . 1 1 19 19 LYS HA H 1 3.93 . . 1 . . . . 114 LYS HA . 1968 1 124 . 1 1 19 19 LYS HB2 H 1 1.68 . . 2 . . . . 114 LYS HB2 . 1968 1 125 . 1 1 19 19 LYS HB3 H 1 1.82 . . 2 . . . . 114 LYS HB3 . 1968 1 126 . 1 1 19 19 LYS HG2 H 1 1.4 . . 1 . . . . 114 LYS HG2 . 1968 1 127 . 1 1 19 19 LYS HG3 H 1 1.4 . . 1 . . . . 114 LYS HG3 . 1968 1 128 . 1 1 19 19 LYS HD2 H 1 1.7 . . 1 . . . . 114 LYS HD2 . 1968 1 129 . 1 1 19 19 LYS HD3 H 1 1.7 . . 1 . . . . 114 LYS HD3 . 1968 1 130 . 1 1 19 19 LYS HE2 H 1 2.96 . . 1 . . . . 114 LYS HE2 . 1968 1 131 . 1 1 19 19 LYS HE3 H 1 2.96 . . 1 . . . . 114 LYS HE3 . 1968 1 132 . 1 1 20 20 ASP H H 1 8.05 . . 1 . . . . 115 ASP H . 1968 1 133 . 1 1 20 20 ASP HA H 1 4.44 . . 1 . . . . 115 ASP HA . 1968 1 134 . 1 1 20 20 ASP HB2 H 1 2.85 . . 2 . . . . 115 ASP HB2 . 1968 1 135 . 1 1 20 20 ASP HB3 H 1 3.1 . . 2 . . . . 115 ASP HB3 . 1968 1 136 . 1 1 21 21 LEU H H 1 8.16 . . 1 . . . . 116 LEU H . 1968 1 137 . 1 1 21 21 LEU HA H 1 4.19 . . 1 . . . . 116 LEU HA . 1968 1 138 . 1 1 21 21 LEU HB2 H 1 1.84 . . 1 . . . . 116 LEU HB2 . 1968 1 139 . 1 1 21 21 LEU HB3 H 1 1.84 . . 1 . . . . 116 LEU HB3 . 1968 1 140 . 1 1 22 22 GLU H H 1 8.55 . . 1 . . . . 117 GLU H . 1968 1 141 . 1 1 22 22 GLU HA H 1 4 . . 1 . . . . 117 GLU HA . 1968 1 142 . 1 1 22 22 GLU HB2 H 1 2.37 . . 1 . . . . 117 GLU HB2 . 1968 1 143 . 1 1 22 22 GLU HB3 H 1 2.37 . . 1 . . . . 117 GLU HB3 . 1968 1 144 . 1 1 22 22 GLU HG2 H 1 2.61 . . 1 . . . . 117 GLU HG2 . 1968 1 145 . 1 1 22 22 GLU HG3 H 1 2.61 . . 1 . . . . 117 GLU HG3 . 1968 1 146 . 1 1 23 23 GLU H H 1 8.43 . . 1 . . . . 118 GLU H . 1968 1 147 . 1 1 23 23 GLU HA H 1 4.04 . . 1 . . . . 118 GLU HA . 1968 1 148 . 1 1 23 23 GLU HB2 H 1 1.99 . . 2 . . . . 118 GLU HB2 . 1968 1 149 . 1 1 23 23 GLU HB3 H 1 2.29 . . 2 . . . . 118 GLU HB3 . 1968 1 150 . 1 1 23 23 GLU HG2 H 1 2.73 . . 2 . . . . 118 GLU HG2 . 1968 1 151 . 1 1 23 23 GLU HG3 H 1 2.5 . . 2 . . . . 118 GLU HG3 . 1968 1 152 . 1 1 24 24 GLY H H 1 8.14 . . 1 . . . . 119 GLY H . 1968 1 153 . 1 1 24 24 GLY HA2 H 1 3.89 . . 2 . . . . 119 GLY HA2 . 1968 1 154 . 1 1 24 24 GLY HA3 H 1 4.02 . . 2 . . . . 119 GLY HA3 . 1968 1 155 . 1 1 25 25 ILE H H 1 8.37 . . 1 . . . . 120 ILE H . 1968 1 156 . 1 1 25 25 ILE HA H 1 3.8 . . 1 . . . . 120 ILE HA . 1968 1 157 . 1 1 25 25 ILE HB H 1 2.01 . . 1 . . . . 120 ILE HB . 1968 1 158 . 1 1 25 25 ILE HG12 H 1 1.15 . . 2 . . . . 120 ILE HG12 . 1968 1 159 . 1 1 25 25 ILE HG13 H 1 1.75 . . 2 . . . . 120 ILE HG13 . 1968 1 160 . 1 1 25 25 ILE HG21 H 1 0.95 . . 1 . . . . 120 ILE HG21 . 1968 1 161 . 1 1 25 25 ILE HG22 H 1 0.95 . . 1 . . . . 120 ILE HG22 . 1968 1 162 . 1 1 25 25 ILE HG23 H 1 0.95 . . 1 . . . . 120 ILE HG23 . 1968 1 163 . 1 1 25 25 ILE HD11 H 1 0.83 . . 1 . . . . 120 ILE HD11 . 1968 1 164 . 1 1 25 25 ILE HD12 H 1 0.83 . . 1 . . . . 120 ILE HD12 . 1968 1 165 . 1 1 25 25 ILE HD13 H 1 0.83 . . 1 . . . . 120 ILE HD13 . 1968 1 166 . 1 1 26 26 LEU H H 1 8.17 . . 1 . . . . 121 LEU H . 1968 1 167 . 1 1 26 26 LEU HA H 1 4.1 . . 1 . . . . 121 LEU HA . 1968 1 168 . 1 1 26 26 LEU HB2 H 1 1.88 . . 1 . . . . 121 LEU HB2 . 1968 1 169 . 1 1 26 26 LEU HB3 H 1 1.88 . . 1 . . . . 121 LEU HB3 . 1968 1 170 . 1 1 27 27 ALA H H 1 7.98 . . 1 . . . . 122 ALA H . 1968 1 171 . 1 1 27 27 ALA HA H 1 4.09 . . 1 . . . . 122 ALA HA . 1968 1 172 . 1 1 27 27 ALA HB1 H 1 1.57 . . 1 . . . . 122 ALA HB1 . 1968 1 173 . 1 1 27 27 ALA HB2 H 1 1.57 . . 1 . . . . 122 ALA HB2 . 1968 1 174 . 1 1 27 27 ALA HB3 H 1 1.57 . . 1 . . . . 122 ALA HB3 . 1968 1 175 . 1 1 28 28 LEU H H 1 7.93 . . 1 . . . . 123 LEU H . 1968 1 176 . 1 1 28 28 LEU HA H 1 4.16 . . 1 . . . . 123 LEU HA . 1968 1 177 . 1 1 28 28 LEU HB2 H 1 1.84 . . 1 . . . . 123 LEU HB2 . 1968 1 178 . 1 1 28 28 LEU HB3 H 1 1.84 . . 1 . . . . 123 LEU HB3 . 1968 1 179 . 1 1 29 29 MET H H 1 8.64 . . 1 . . . . 124 MET H . 1968 1 180 . 1 1 29 29 MET HA H 1 4.07 . . 1 . . . . 124 MET HA . 1968 1 181 . 1 1 29 29 MET HB2 H 1 2.28 . . 2 . . . . 124 MET HB2 . 1968 1 182 . 1 1 29 29 MET HB3 H 1 2.09 . . 2 . . . . 124 MET HB3 . 1968 1 183 . 1 1 29 29 MET HG2 H 1 2.47 . . 2 . . . . 124 MET HG2 . 1968 1 184 . 1 1 29 29 MET HG3 H 1 2.77 . . 2 . . . . 124 MET HG3 . 1968 1 185 . 1 1 29 29 MET HE1 H 1 1.97 . . 1 . . . . 124 MET HE1 . 1968 1 186 . 1 1 29 29 MET HE2 H 1 1.97 . . 1 . . . . 124 MET HE2 . 1968 1 187 . 1 1 29 29 MET HE3 H 1 1.97 . . 1 . . . . 124 MET HE3 . 1968 1 188 . 1 1 30 30 ARG H H 1 8.14 . . 1 . . . . 125 ARG H . 1968 1 189 . 1 1 30 30 ARG HA H 1 4.05 . . 1 . . . . 125 ARG HA . 1968 1 190 . 1 1 30 30 ARG HB2 H 1 2 . . 1 . . . . 125 ARG HB2 . 1968 1 191 . 1 1 30 30 ARG HB3 H 1 2 . . 1 . . . . 125 ARG HB3 . 1968 1 192 . 1 1 30 30 ARG HG2 H 1 1.71 . . 2 . . . . 125 ARG HG2 . 1968 1 193 . 1 1 30 30 ARG HG3 H 1 1.85 . . 2 . . . . 125 ARG HG3 . 1968 1 194 . 1 1 30 30 ARG HD2 H 1 3.23 . . 1 . . . . 125 ARG HD2 . 1968 1 195 . 1 1 30 30 ARG HD3 H 1 3.23 . . 1 . . . . 125 ARG HD3 . 1968 1 196 . 1 1 30 30 ARG HE H 1 7.19 . . 1 . . . . 125 ARG HE . 1968 1 197 . 1 1 31 31 GLU H H 1 7.96 . . 1 . . . . 126 GLU H . 1968 1 198 . 1 1 31 31 GLU HA H 1 4.13 . . 1 . . . . 126 GLU HA . 1968 1 199 . 1 1 31 31 GLU HB2 H 1 2.25 . . 2 . . . . 126 GLU HB2 . 1968 1 200 . 1 1 31 31 GLU HB3 H 1 2.35 . . 2 . . . . 126 GLU HB3 . 1968 1 201 . 1 1 31 31 GLU HG2 H 1 2.52 . . 2 . . . . 126 GLU HG2 . 1968 1 202 . 1 1 31 31 GLU HG3 H 1 2.6 . . 2 . . . . 126 GLU HG3 . 1968 1 203 . 1 1 32 32 LEU H H 1 8.32 . . 1 . . . . 127 LEU H . 1968 1 204 . 1 1 32 32 LEU HA H 1 4.17 . . 1 . . . . 127 LEU HA . 1968 1 205 . 1 1 32 32 LEU HB2 H 1 1.59 . . 1 . . . . 127 LEU HB2 . 1968 1 206 . 1 1 32 32 LEU HB3 H 1 1.59 . . 1 . . . . 127 LEU HB3 . 1968 1 207 . 1 1 33 33 GLU H H 1 8.13 . . 1 . . . . 128 GLU H . 1968 1 208 . 1 1 33 33 GLU HA H 1 4.21 . . 1 . . . . 128 GLU HA . 1968 1 209 . 1 1 33 33 GLU HB2 H 1 2.18 . . 1 . . . . 128 GLU HB2 . 1968 1 210 . 1 1 33 33 GLU HB3 H 1 2.18 . . 1 . . . . 128 GLU HB3 . 1968 1 211 . 1 1 33 33 GLU HG2 H 1 2.47 . . 2 . . . . 128 GLU HG2 . 1968 1 212 . 1 1 33 33 GLU HG3 H 1 2.63 . . 2 . . . . 128 GLU HG3 . 1968 1 213 . 1 1 34 34 ASP H H 1 8.14 . . 1 . . . . 129 ASP H . 1968 1 214 . 1 1 34 34 ASP HA H 1 4.77 . . 1 . . . . 129 ASP HA . 1968 1 215 . 1 1 34 34 ASP HB2 H 1 2.97 . . 1 . . . . 129 ASP HB2 . 1968 1 216 . 1 1 34 34 ASP HB3 H 1 2.97 . . 1 . . . . 129 ASP HB3 . 1968 1 217 . 1 1 35 35 GLY H H 1 8.04 . . 1 . . . . 130 GLY H . 1968 1 218 . 1 1 35 35 GLY HA2 H 1 3.94 . . 2 . . . . 130 GLY HA2 . 1968 1 219 . 1 1 35 35 GLY HA3 H 1 4.11 . . 2 . . . . 130 GLY HA3 . 1968 1 220 . 1 1 36 36 THR H H 1 7.72 . . 1 . . . . 131 THR H . 1968 1 221 . 1 1 36 36 THR HA H 1 4.64 . . 1 . . . . 131 THR HA . 1968 1 222 . 1 1 36 36 THR HB H 1 4.21 . . 1 . . . . 131 THR HB . 1968 1 223 . 1 1 36 36 THR HG21 H 1 1.27 . . 1 . . . . 131 THR HG21 . 1968 1 224 . 1 1 36 36 THR HG22 H 1 1.27 . . 1 . . . . 131 THR HG22 . 1968 1 225 . 1 1 36 36 THR HG23 H 1 1.27 . . 1 . . . . 131 THR HG23 . 1968 1 226 . 1 1 37 37 PRO HA H 1 4.46 . . 1 . . . . 132 PRO HA . 1968 1 227 . 1 1 37 37 PRO HB2 H 1 1.98 . . 2 . . . . 132 PRO HB2 . 1968 1 228 . 1 1 37 37 PRO HB3 H 1 2.28 . . 2 . . . . 132 PRO HB3 . 1968 1 229 . 1 1 37 37 PRO HG2 H 1 2.05 . . 1 . . . . 132 PRO HG2 . 1968 1 230 . 1 1 37 37 PRO HG3 H 1 2.05 . . 1 . . . . 132 PRO HG3 . 1968 1 231 . 1 1 37 37 PRO HD2 H 1 3.71 . . 2 . . . . 132 PRO HD2 . 1968 1 232 . 1 1 37 37 PRO HD3 H 1 3.87 . . 2 . . . . 132 PRO HD3 . 1968 1 233 . 1 1 38 38 ARG H H 1 7.92 . . 1 . . . . 133 ARG H . 1968 1 234 . 1 1 38 38 ARG HA H 1 4.34 . . 1 . . . . 133 ARG HA . 1968 1 235 . 1 1 38 38 ARG HB2 H 1 1.78 . . 2 . . . . 133 ARG HB2 . 1968 1 236 . 1 1 38 38 ARG HB3 H 1 1.94 . . 2 . . . . 133 ARG HB3 . 1968 1 237 . 1 1 38 38 ARG HG2 H 1 1.68 . . 1 . . . . 133 ARG HG2 . 1968 1 238 . 1 1 38 38 ARG HG3 H 1 1.68 . . 1 . . . . 133 ARG HG3 . 1968 1 239 . 1 1 38 38 ARG HD2 H 1 3.24 . . 1 . . . . 133 ARG HD2 . 1968 1 240 . 1 1 38 38 ARG HD3 H 1 3.24 . . 1 . . . . 133 ARG HD3 . 1968 1 241 . 1 1 38 38 ARG HE H 1 7.14 . . 1 . . . . 133 ARG HE . 1968 1 stop_ save_