data_6441 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6441 _Entry.Title ; Chemical shift assignments for human Orexin-A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-12-22 _Entry.Accession_date 2004-12-22 _Entry.Last_release_date 2004-12-22 _Entry.Original_release_date 2004-12-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Takahisa Ikegami . . . . 6441 2 Tomoyo Takai . . . . 6441 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6441 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 6441 '15N chemical shifts' 31 6441 '1H chemical shifts' 181 6441 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 4 . . 2008-08-11 2004-12-22 update BMRB 'Updating non-standard residue' 6441 3 . . 2008-07-17 2004-12-22 update BMRB 'Updating non-standard residue' 6441 2 . . 2007-11-09 2004-12-22 update BMRB 'complete the entry citation' 6441 1 . . 2006-04-17 2004-12-22 original author 'original release' 6441 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6441 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16429482 _Citation.Full_citation . _Citation.Title ; Orexin-A is composed of a highly conserved C-terminal and a specific, hydrophilic N-terminal region, revealing the structural basis of specific recognition by the orexin-1 receptor. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 7 _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 443 _Citation.Page_last 454 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tomoyo Takai . . . . 6441 1 2 Takao Takaya . . . . 6441 1 3 Mutsuko Nakano . . . . 6441 1 4 Hideo Akutsu . . . . 6441 1 5 Atsushi Nakagawa . . . . 6441 1 6 Saburo Aimoto . . . . 6441 1 7 Katsuya Nagai . . . . 6441 1 8 Takahisa Ikegami . . . . 6441 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GPCR 6441 1 Hypocretin 6441 1 Narcolepsy 6441 1 Orexin 6441 1 'Orphan G-protein coupled receptor' 6441 1 neuropeptide 6441 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_human-orexin-A _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_human-orexin-A _Assembly.Entry_ID 6441 _Assembly.ID 1 _Assembly.Name human-orexin-A _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6441 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human Orexin-A' 1 $human-orexin-A . . . native . . . . . 6441 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . 6441 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . 6441 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID human-orexin-A abbreviation 6441 1 human-orexin-A system 6441 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_human-orexin-A _Entity.Sf_category entity _Entity.Sf_framecode human-orexin-A _Entity.Entry_ID 6441 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human Orexin-A' _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 ; XPLPDCCRQKTCSCRLYELL HGAGNHAAGILTX ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-03-03 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 . . BMRB 5994 . 'human orexin-A' . . . . . 100.00 33 100 100 5e-12 . . . . 6441 1 . . PDB 1R02 . 'A Chain A, Solution Structure Of HumanOrexin-A:regulator Of Appetite And Wakefulness' . . . . . 100.00 33 100 100 5e-12 . . . . 6441 1 . . PDB 1WSO . 'A Chain A, The Solution Structures Of HumanOrexin-A' . . . . . 100.00 33 100 100 5e-12 . . . . 6441 1 . . DBJ BAB91446.1 . 'prepro-orexin [Bos taurus]' . . . . . 33.33 99 100 100 5e-12 . . . . 6441 1 . . EMBL CAM19469.1 . 'hypocretin [Mus musculus]' . . . . . 31.13 106 100 100 5e-12 . . . . 6441 1 . . EMBL CAM19468.1 . 'hypocretin [Mus musculus]' . . . . . 25.38 130 100 100 5e-12 . . . . 6441 1 . . GenBank AAL17613.1 . 'AF425237_1 orexin A and B precursor[Ovis aries]' . . . . . 50.00 66 100 100 5e-12 . . . . 6441 1 . . GenBank AAC26827.1 . 'prepro-orexin [Sus scrofa]' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 . . GenBank ABJ15704.1 . 'prepro-orexin [Sus scrofa]' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 . . GenBank ABO15568.1 . 'prepro-orexin precursor [Sus scrofa]' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 . . GenBank EDM06064.1 . 'hypocretin, isoform CRA_a [Rattusnorvegicus]' . . . . . 23.08 143 100 100 5e-12 . . . . 6441 1 . . REF XP_001166578.1 . 'PREDICTED: orexin [Pantroglodytes]' . . . . . 25.38 130 100 100 5e-12 . . . . 6441 1 . . REF NP_001515.1 . 'orexin precursor [Homo sapiens]' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 . . REF NP_999321.1 . 'orexin [Sus scrofa]' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 . . REF XP_001108991.1 . 'PREDICTED: similar to orexinprecursor [Macaca mulatta]' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 . . REF XP_609741.2 . 'PREDICTED: similar to prepro-orexin;PPOX; neuropeptide [Bos taurus]' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 . . SWISS-PROT O55232 . 'OREX_RAT Orexin precursor (Hypocretin)(Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1);Orexin-B (Hypocretin-2) (Hcrt2)]' . . . . . 25.38 130 100 100 5e-12 . . . . 6441 1 . . SWISS-PROT O55241 . 'OREX_MOUSE Orexin precursor (Hypocretin)(Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1);Orexin-B (Hypocretin-2) (Hcrt2' . . . . . 25.38 130 100 100 5e-12 . . . . 6441 1 . . SWISS-PROT Q9GLF6 . 'OREX_CANFA Orexin precursor (Hypocretin)(Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1);Orexin-B (Hypocretin-2) (Hcrt2' . . . . . 25.38 130 100 100 5e-12 . . . . 6441 1 . . SWISS-PROT O43612 . 'OREX_HUMAN Orexin precursor (Hypocretin)(Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1);Orexin-B (Hypocretin-2) (Hcrt2' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 . . SWISS-PROT O77668 . 'OREX_PIG Orexin precursor (Hypocretin)(Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1);Orexin-B (Hypocretin-2) (Hcrt2)]' . . . . . 25.19 131 100 100 5e-12 . . . . 6441 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human Orexin-A' abbreviation 6441 1 'human Orexin-A' common 6441 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 . PCA . 6441 1 2 . PRO . 6441 1 3 . LEU . 6441 1 4 . PRO . 6441 1 5 . ASP . 6441 1 6 . CYS . 6441 1 7 . CYS . 6441 1 8 . ARG . 6441 1 9 . GLN . 6441 1 10 . LYS . 6441 1 11 . THR . 6441 1 12 . CYS . 6441 1 13 . SER . 6441 1 14 . CYS . 6441 1 15 . ARG . 6441 1 16 . LEU . 6441 1 17 . TYR . 6441 1 18 . GLU . 6441 1 19 . LEU . 6441 1 20 . LEU . 6441 1 21 . HIS . 6441 1 22 . GLY . 6441 1 23 . ALA . 6441 1 24 . GLY . 6441 1 25 . ASN . 6441 1 26 . HIS . 6441 1 27 . ALA . 6441 1 28 . ALA . 6441 1 29 . GLY . 6441 1 30 . ILE . 6441 1 31 . LEU . 6441 1 32 . THR . 6441 1 33 . NLW . 6441 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 . PCA 1 1 6441 1 . PRO 2 2 6441 1 . LEU 3 3 6441 1 . PRO 4 4 6441 1 . ASP 5 5 6441 1 . CYS 6 6 6441 1 . CYS 7 7 6441 1 . ARG 8 8 6441 1 . GLN 9 9 6441 1 . LYS 10 10 6441 1 . THR 11 11 6441 1 . CYS 12 12 6441 1 . SER 13 13 6441 1 . CYS 14 14 6441 1 . ARG 15 15 6441 1 . LEU 16 16 6441 1 . TYR 17 17 6441 1 . GLU 18 18 6441 1 . LEU 19 19 6441 1 . LEU 20 20 6441 1 . HIS 21 21 6441 1 . GLY 22 22 6441 1 . ALA 23 23 6441 1 . GLY 24 24 6441 1 . ASN 25 25 6441 1 . HIS 26 26 6441 1 . ALA 27 27 6441 1 . ALA 28 28 6441 1 . GLY 29 29 6441 1 . ILE 30 30 6441 1 . LEU 31 31 6441 1 . THR 32 32 6441 1 . NLW 33 33 6441 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 6441 _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 $human-orexin-A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6441 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 6441 _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 $human-orexin-A . 'chemical synthesis' . . . . . . . . . . . . . . . . 6441 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 6441 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _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 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 2 11:16:41 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6441 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6441 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 6441 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 6441 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 6441 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 6441 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 6441 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6441 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 6441 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 6441 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 6441 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 6441 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 6441 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 6441 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 6441 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 6441 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 6441 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 6441 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 6441 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 6441 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 6441 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 6441 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 6441 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 6441 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 6441 PCA 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 . 6441 PCA 2 . SING N CD no N 2 . 6441 PCA 3 . SING N H no N 3 . 6441 PCA 4 . SING CA CB no N 4 . 6441 PCA 5 . SING CA C no N 5 . 6441 PCA 6 . SING CA HA no N 6 . 6441 PCA 7 . SING CB CG no N 7 . 6441 PCA 8 . SING CB HB2 no N 8 . 6441 PCA 9 . SING CB HB3 no N 9 . 6441 PCA 10 . SING CG CD no N 10 . 6441 PCA 11 . SING CG HG2 no N 11 . 6441 PCA 12 . SING CG HG3 no N 12 . 6441 PCA 13 . DOUB CD OE no N 13 . 6441 PCA 14 . DOUB C O no N 14 . 6441 PCA 15 . SING C OXT no N 15 . 6441 PCA 16 . SING OXT HXT no N 16 . 6441 PCA stop_ save_ save_chem_comp_NLW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLW _Chem_comp.Entry_ID 6441 _Chem_comp.ID NLW _Chem_comp.Provenance PDB _Chem_comp.Name L-leucinamide _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLW _Chem_comp.PDB_code NLW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-07-29 _Chem_comp.Modified_date 2016-07-29 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLW _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/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 H14 N2 O' _Chem_comp.Formula_weight 130.188 _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 5EXC _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(C)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 2.0.4 6441 NLW CC(C)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.4 6441 NLW CC(C)C[C@H](N)C(N)=O SMILES_CANONICAL CACTVS 3.385 6441 NLW CC(C)C[CH](N)C(N)=O SMILES CACTVS 3.385 6441 NLW CC(CC(C(N)=O)N)C SMILES ACDLabs 12.01 6441 NLW FORGMRSGVSYZQR-YFKPBYRVSA-N InChIKey InChI 1.03 6441 NLW InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 InChI InChI 1.03 6441 NLW 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 (2~{S})-2-azanyl-4-methyl-pentanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.4 6441 NLW L-leucinamide 'SYSTEMATIC NAME' ACDLabs 12.01 6441 NLW 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 CD2 CD2 CD2 C1 . C . . N 0 . . . 1 no no . . . . 2.067 . -6.769 . -4.970 . 3.027 -0.064 1.098 1 . 6441 NLW CG CG CG C2 . C . . N 0 . . . 1 no no . . . . 2.744 . -5.409 . -4.992 . 1.965 0.197 0.028 2 . 6441 NLW CD1 CD1 CD1 C3 . C . . N 0 . . . 1 no no . . . . 4.083 . -5.512 . -5.704 . 2.266 -0.653 -1.208 3 . 6441 NLW CB CB CB C4 . C . . N 0 . . . 1 no no . . . . 2.935 . -4.920 . -3.570 . 0.586 -0.173 0.578 4 . 6441 NLW CA CA CA C5 . C . . S 0 . . . 1 no no . . . . 1.637 . -4.897 . -2.746 . -0.490 0.217 -0.438 5 . 6441 NLW N N N N1 . N . . N 0 . . . 1 no no . . . . 0.886 . -3.695 . -3.108 . -0.493 1.675 -0.613 6 . 6441 NLW C C C C6 . C . . N 0 . . . 1 no no . . . . 2.003 . -4.922 . -1.271 . -1.839 -0.232 0.061 7 . 6441 NLW O O O O1 . O . . N 0 . . . 1 no no . . . . 1.882 . -5.984 . -0.618 . -2.584 0.563 0.592 8 . 6441 NLW NH2 NH2 NH2 N2 . N . . N 0 . . . 1 no no . . . . 2.882 . -4.019 . -0.864 . -2.217 -1.518 -0.083 9 . 6441 NLW H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.099 . -6.689 . -4.454 . 2.863 0.605 1.943 10 . 6441 NLW H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 1.905 . -7.114 . -6.002 . 2.958 -1.098 1.434 11 . 6441 NLW H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.707 . -7.489 . -4.439 . 4.017 0.117 0.679 12 . 6441 NLW H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 2.103 . -4.698 . -5.534 . 1.976 1.252 -0.245 13 . 6441 NLW H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 4.569 . -4.525 . -5.717 . 2.255 -1.708 -0.934 14 . 6441 NLW H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 4.726 . -6.230 . -5.174 . 1.510 -0.467 -1.970 15 . 6441 NLW H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 3.924 . -5.856 . -6.737 . 3.249 -0.389 -1.599 16 . 6441 NLW H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 3.654 . -5.584 . -3.068 . 0.543 -1.247 0.758 17 . 6441 NLW H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 3.342 . -3.899 . -3.605 . 0.412 0.360 1.513 18 . 6441 NLW H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 1.047 . -5.794 . -2.986 . -0.278 -0.263 -1.394 19 . 6441 NLW H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 0.036 . -3.661 . -2.582 . -1.150 1.953 -1.327 20 . 6441 NLW H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.436 . -2.885 . -2.905 . -0.687 2.144 0.259 21 . 6441 NLW H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 3.435 . -4.191 . -0.049 . -1.620 -2.154 -0.507 22 . 6441 NLW H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 2.993 . -3.165 . -1.372 . -3.085 -1.807 0.239 23 . 6441 NLW 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 CD1 CG no N 1 . 6441 NLW 2 . SING CG CD2 no N 2 . 6441 NLW 3 . SING CG CB no N 3 . 6441 NLW 4 . SING CB CA no N 4 . 6441 NLW 5 . SING N CA no N 5 . 6441 NLW 6 . SING CA C no N 6 . 6441 NLW 7 . SING C NH2 no N 7 . 6441 NLW 8 . DOUB C O no N 8 . 6441 NLW 9 . SING CD2 H1 no N 9 . 6441 NLW 10 . SING CD2 H2 no N 10 . 6441 NLW 11 . SING CD2 H3 no N 11 . 6441 NLW 12 . SING CG H4 no N 12 . 6441 NLW 13 . SING CD1 H5 no N 13 . 6441 NLW 14 . SING CD1 H6 no N 14 . 6441 NLW 15 . SING CD1 H7 no N 15 . 6441 NLW 16 . SING CB H8 no N 16 . 6441 NLW 17 . SING CB H9 no N 17 . 6441 NLW 18 . SING CA H10 no N 18 . 6441 NLW 19 . SING N H11 no N 19 . 6441 NLW 20 . SING N H12 no N 20 . 6441 NLW 21 . SING NH2 H14 no N 21 . 6441 NLW 22 . SING NH2 H15 no N 22 . 6441 NLW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6441 _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 . 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 'human Orexin-A' . . . 1 $human-orexin-A . . 0.76 . . mM . . . . 6441 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6441 _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' 18 0.1 mM 6441 1 pH 6.0 0.1 pH 6441 1 temperature 293 0.1 K 6441 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6441 _Software.ID 1 _Software.Name Sparky _Software.Version . _Software.Details 'Chemical shift assignments' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 6441 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 6441 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6441 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6441 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6441 _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 800MHz_spectrometer Bruker DRX . 800 'cryogenic probe' . . 6441 1 2 600MHz_spectrometer Bruker DRX . 600 . . . 6441 1 3 500MHz_spectrometer Bruker DRX . 500 . . . 6441 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 6441 _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 TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6441 1 2 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6441 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6441 1 4 15N-1H-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6441 1 5 13C-1H-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6441 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6441 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect . . . . 0.251449530 . 6441 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct . . . . 1.0 . 6441 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect . . . . 0.101329118 . 6441 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6441 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6441 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 PCA H H 1 7.85 0.02 . 1 . . . . . . . . 6441 1 2 . 1 1 1 1 PCA HA H 1 4.68 0.02 . 1 . . . . . . . . 6441 1 3 . 1 1 1 1 PCA HB2 H 1 2.6 0.02 . 2 . . . . . . . . 6441 1 4 . 1 1 1 1 PCA HB3 H 1 2.06 0.02 . 2 . . . . . . . . 6441 1 5 . 1 1 1 1 PCA HG2 H 1 2.4 0.02 . 2 . . . . . . . . 6441 1 6 . 1 1 1 1 PCA HG3 H 1 2.4 0.02 . 2 . . . . . . . . 6441 1 7 . 1 1 1 1 PCA CA C 13 58.188 0.08 . 1 . . . . . . . . 6441 1 8 . 1 1 1 1 PCA CB C 13 26.815 0.08 . 1 . . . . . . . . 6441 1 9 . 1 1 1 1 PCA N N 15 126.56 0.05 . 1 . . . . . . . . 6441 1 10 . 1 1 2 2 PRO HA H 1 4.46 0.02 . 1 . . . . . . . . 6441 1 11 . 1 1 2 2 PRO HB2 H 1 2.25 0.02 . 2 . . . . . . . . 6441 1 12 . 1 1 2 2 PRO HB3 H 1 1.87 0.02 . 2 . . . . . . . . 6441 1 13 . 1 1 2 2 PRO HG2 H 1 1.99 0.02 . 1 . . . . . . . . 6441 1 14 . 1 1 2 2 PRO HG3 H 1 1.99 0.02 . 1 . . . . . . . . 6441 1 15 . 1 1 2 2 PRO HD2 H 1 3.71 0.02 . 2 . . . . . . . . 6441 1 16 . 1 1 2 2 PRO HD3 H 1 3.58 0.02 . 2 . . . . . . . . 6441 1 17 . 1 1 2 2 PRO CA C 13 62.788 0.08 . 1 . . . . . . . . 6441 1 18 . 1 1 2 2 PRO CB C 13 31.88 0.08 . 1 . . . . . . . . 6441 1 19 . 1 1 3 3 LEU H H 1 8.39 0.02 . 1 . . . . . . . . 6441 1 20 . 1 1 3 3 LEU HA H 1 4.49 0.02 . 1 . . . . . . . . 6441 1 21 . 1 1 3 3 LEU HB2 H 1 1.53 0.02 . 2 . . . . . . . . 6441 1 22 . 1 1 3 3 LEU HB3 H 1 1.47 0.02 . 2 . . . . . . . . 6441 1 23 . 1 1 3 3 LEU HG H 1 1.66 0.02 . 1 . . . . . . . . 6441 1 24 . 1 1 3 3 LEU HD11 H 1 0.9 0.02 . 1 . . . . . . . . 6441 1 25 . 1 1 3 3 LEU HD12 H 1 0.9 0.02 . 1 . . . . . . . . 6441 1 26 . 1 1 3 3 LEU HD13 H 1 0.9 0.02 . 1 . . . . . . . . 6441 1 27 . 1 1 3 3 LEU HD21 H 1 0.9 0.02 . 1 . . . . . . . . 6441 1 28 . 1 1 3 3 LEU HD22 H 1 0.9 0.02 . 1 . . . . . . . . 6441 1 29 . 1 1 3 3 LEU HD23 H 1 0.9 0.02 . 1 . . . . . . . . 6441 1 30 . 1 1 3 3 LEU CA C 13 52.98 0.08 . 1 . . . . . . . . 6441 1 31 . 1 1 3 3 LEU CB C 13 42.045 0.08 . 1 . . . . . . . . 6441 1 32 . 1 1 3 3 LEU N N 15 123.68 0.05 . 1 . . . . . . . . 6441 1 33 . 1 1 4 4 PRO HA H 1 4.41 0.02 . 1 . . . . . . . . 6441 1 34 . 1 1 4 4 PRO HB2 H 1 2.31 0.02 . 2 . . . . . . . . 6441 1 35 . 1 1 4 4 PRO HB3 H 1 1.96 0.02 . 2 . . . . . . . . 6441 1 36 . 1 1 4 4 PRO HG2 H 1 1.94 0.02 . 1 . . . . . . . . 6441 1 37 . 1 1 4 4 PRO HG3 H 1 1.94 0.02 . 1 . . . . . . . . 6441 1 38 . 1 1 4 4 PRO HD2 H 1 3.78 0.02 . 2 . . . . . . . . 6441 1 39 . 1 1 4 4 PRO HD3 H 1 3.46 0.02 . 2 . . . . . . . . 6441 1 40 . 1 1 4 4 PRO CA C 13 62.957 0.08 . 1 . . . . . . . . 6441 1 41 . 1 1 4 4 PRO CB C 13 32.387 0.08 . 1 . . . . . . . . 6441 1 42 . 1 1 5 5 ASP H H 1 8.72 0.02 . 1 . . . . . . . . 6441 1 43 . 1 1 5 5 ASP HA H 1 4.39 0.02 . 1 . . . . . . . . 6441 1 44 . 1 1 5 5 ASP HB2 H 1 2.62 0.02 . 1 . . . . . . . . 6441 1 45 . 1 1 5 5 ASP HB3 H 1 2.62 0.02 . 1 . . . . . . . . 6441 1 46 . 1 1 5 5 ASP CA C 13 56.44 0.08 . 1 . . . . . . . . 6441 1 47 . 1 1 5 5 ASP CB C 13 41.002 0.08 . 1 . . . . . . . . 6441 1 48 . 1 1 5 5 ASP N N 15 123.32 0.05 . 1 . . . . . . . . 6441 1 49 . 1 1 6 6 CYS H H 1 8.64 0.02 . 1 . . . . . . . . 6441 1 50 . 1 1 6 6 CYS HA H 1 4.35 0.02 . 1 . . . . . . . . 6441 1 51 . 1 1 6 6 CYS HB2 H 1 3.37 0.02 . 2 . . . . . . . . 6441 1 52 . 1 1 6 6 CYS HB3 H 1 2.94 0.02 . 2 . . . . . . . . 6441 1 53 . 1 1 6 6 CYS CA C 13 59.51 0.08 . 1 . . . . . . . . 6441 1 54 . 1 1 6 6 CYS CB C 13 39.478 0.08 . 1 . . . . . . . . 6441 1 55 . 1 1 6 6 CYS N N 15 116.59 0.05 . 1 . . . . . . . . 6441 1 56 . 1 1 7 7 CYS H H 1 7.78 0.02 . 1 . . . . . . . . 6441 1 57 . 1 1 7 7 CYS HA H 1 4.5 0.02 . 1 . . . . . . . . 6441 1 58 . 1 1 7 7 CYS HB2 H 1 3.12 0.02 . 2 . . . . . . . . 6441 1 59 . 1 1 7 7 CYS HB3 H 1 3.05 0.02 . 2 . . . . . . . . 6441 1 60 . 1 1 7 7 CYS CA C 13 58.31 0.08 . 1 . . . . . . . . 6441 1 61 . 1 1 7 7 CYS CB C 13 38.793 0.08 . 1 . . . . . . . . 6441 1 62 . 1 1 7 7 CYS N N 15 122.18 0.05 . 1 . . . . . . . . 6441 1 63 . 1 1 8 8 ARG H H 1 7.8 0.02 . 1 . . . . . . . . 6441 1 64 . 1 1 8 8 ARG HA H 1 4.08 0.02 . 1 . . . . . . . . 6441 1 65 . 1 1 8 8 ARG HB2 H 1 1.95 0.02 . 2 . . . . . . . . 6441 1 66 . 1 1 8 8 ARG HB3 H 1 1.91 0.02 . 2 . . . . . . . . 6441 1 67 . 1 1 8 8 ARG HG2 H 1 1.67 0.02 . 2 . . . . . . . . 6441 1 68 . 1 1 8 8 ARG HG3 H 1 1.61 0.02 . 2 . . . . . . . . 6441 1 69 . 1 1 8 8 ARG HD2 H 1 3.25 0.02 . 2 . . . . . . . . 6441 1 70 . 1 1 8 8 ARG HD3 H 1 3.21 0.02 . 2 . . . . . . . . 6441 1 71 . 1 1 8 8 ARG HE H 1 7.47 0.02 . 1 . . . . . . . . 6441 1 72 . 1 1 8 8 ARG CA C 13 59.01 0.08 . 1 . . . . . . . . 6441 1 73 . 1 1 8 8 ARG CB C 13 29.913 0.08 . 1 . . . . . . . . 6441 1 74 . 1 1 8 8 ARG N N 15 122.6 0.05 . 1 . . . . . . . . 6441 1 75 . 1 1 9 9 GLN H H 1 7.89 0.02 . 1 . . . . . . . . 6441 1 76 . 1 1 9 9 GLN HA H 1 4.22 0.02 . 1 . . . . . . . . 6441 1 77 . 1 1 9 9 GLN HB2 H 1 2.29 0.02 . 2 . . . . . . . . 6441 1 78 . 1 1 9 9 GLN HB3 H 1 1.94 0.02 . 2 . . . . . . . . 6441 1 79 . 1 1 9 9 GLN HG2 H 1 2.41 0.02 . 2 . . . . . . . . 6441 1 80 . 1 1 9 9 GLN HG3 H 1 2.36 0.02 . 2 . . . . . . . . 6441 1 81 . 1 1 9 9 GLN HE21 H 1 7.51 0.02 . 2 . . . . . . . . 6441 1 82 . 1 1 9 9 GLN HE22 H 1 6.84 0.02 . 2 . . . . . . . . 6441 1 83 . 1 1 9 9 GLN CA C 13 56.07 0.08 . 1 . . . . . . . . 6441 1 84 . 1 1 9 9 GLN CB C 13 29.349 0.08 . 1 . . . . . . . . 6441 1 85 . 1 1 9 9 GLN N N 15 114.75 0.05 . 1 . . . . . . . . 6441 1 86 . 1 1 10 10 LYS H H 1 7.71 0.02 . 1 . . . . . . . . 6441 1 87 . 1 1 10 10 LYS HA H 1 4.29 0.02 . 1 . . . . . . . . 6441 1 88 . 1 1 10 10 LYS HB2 H 1 2.2 0.02 . 2 . . . . . . . . 6441 1 89 . 1 1 10 10 LYS HB3 H 1 2.04 0.02 . 2 . . . . . . . . 6441 1 90 . 1 1 10 10 LYS HG2 H 1 1.4 0.02 . 1 . . . . . . . . 6441 1 91 . 1 1 10 10 LYS HG3 H 1 1.4 0.02 . 1 . . . . . . . . 6441 1 92 . 1 1 10 10 LYS HD2 H 1 1.78 0.02 . 2 . . . . . . . . 6441 1 93 . 1 1 10 10 LYS HD3 H 1 1.7 0.02 . 2 . . . . . . . . 6441 1 94 . 1 1 10 10 LYS CA C 13 57.502 0.08 . 1 . . . . . . . . 6441 1 95 . 1 1 10 10 LYS CB C 13 28.733 0.08 . 1 . . . . . . . . 6441 1 96 . 1 1 10 10 LYS N N 15 113.68 0.05 . 1 . . . . . . . . 6441 1 97 . 1 1 11 11 THR H H 1 8.69 0.02 . 1 . . . . . . . . 6441 1 98 . 1 1 11 11 THR HA H 1 4.52 0.02 . 1 . . . . . . . . 6441 1 99 . 1 1 11 11 THR HG21 H 1 1.12 0.02 . 1 . . . . . . . . 6441 1 100 . 1 1 11 11 THR HG22 H 1 1.12 0.02 . 1 . . . . . . . . 6441 1 101 . 1 1 11 11 THR HG23 H 1 1.12 0.02 . 1 . . . . . . . . 6441 1 102 . 1 1 11 11 THR CA C 13 61.39 0.08 . 1 . . . . . . . . 6441 1 103 . 1 1 11 11 THR CB C 13 68.89 0.08 . 1 . . . . . . . . 6441 1 104 . 1 1 12 12 CYS H H 1 7.66 0.02 . 1 . . . . . . . . 6441 1 105 . 1 1 12 12 CYS HA H 1 3.99 0.02 . 1 . . . . . . . . 6441 1 106 . 1 1 12 12 CYS HB2 H 1 2.79 0.02 . 1 . . . . . . . . 6441 1 107 . 1 1 12 12 CYS HB3 H 1 2.79 0.02 . 1 . . . . . . . . 6441 1 108 . 1 1 12 12 CYS CB C 13 48.634 0.08 . 1 . . . . . . . . 6441 1 109 . 1 1 12 12 CYS N N 15 117.27 0.05 . 1 . . . . . . . . 6441 1 110 . 1 1 13 13 SER H H 1 8.65 0.02 . 1 . . . . . . . . 6441 1 111 . 1 1 13 13 SER HA H 1 4.43 0.02 . 1 . . . . . . . . 6441 1 112 . 1 1 13 13 SER HB2 H 1 3.9 0.02 . 2 . . . . . . . . 6441 1 113 . 1 1 13 13 SER HB3 H 1 3.81 0.02 . 2 . . . . . . . . 6441 1 114 . 1 1 13 13 SER CA C 13 58.09 0.08 . 1 . . . . . . . . 6441 1 115 . 1 1 13 13 SER CB C 13 63.194 0.08 . 1 . . . . . . . . 6441 1 116 . 1 1 13 13 SER N N 15 114.76 0.05 . 1 . . . . . . . . 6441 1 117 . 1 1 14 14 CYS H H 1 9.08 0.02 . 1 . . . . . . . . 6441 1 118 . 1 1 14 14 CYS HA H 1 4.76 0.02 . 1 . . . . . . . . 6441 1 119 . 1 1 14 14 CYS HB2 H 1 3.31 0.02 . 2 . . . . . . . . 6441 1 120 . 1 1 14 14 CYS HB3 H 1 3.23 0.02 . 2 . . . . . . . . 6441 1 121 . 1 1 14 14 CYS CB C 13 44.204 0.08 . 1 . . . . . . . . 6441 1 122 . 1 1 14 14 CYS N N 15 125.78 0.05 . 1 . . . . . . . . 6441 1 123 . 1 1 15 15 ARG H H 1 8.44 0.02 . 1 . . . . . . . . 6441 1 124 . 1 1 15 15 ARG HA H 1 4.19 0.02 . 1 . . . . . . . . 6441 1 125 . 1 1 15 15 ARG HB2 H 1 1.76 0.02 . 1 . . . . . . . . 6441 1 126 . 1 1 15 15 ARG HB3 H 1 1.76 0.02 . 1 . . . . . . . . 6441 1 127 . 1 1 15 15 ARG HG2 H 1 1.6 0.02 . 2 . . . . . . . . 6441 1 128 . 1 1 15 15 ARG HG3 H 1 1.54 0.02 . 2 . . . . . . . . 6441 1 129 . 1 1 15 15 ARG HD2 H 1 3.21 0.02 . 2 . . . . . . . . 6441 1 130 . 1 1 15 15 ARG HD3 H 1 3.15 0.02 . 2 . . . . . . . . 6441 1 131 . 1 1 15 15 ARG HE H 1 7.35 0.02 . 1 . . . . . . . . 6441 1 132 . 1 1 15 15 ARG CA C 13 56.42 0.08 . 1 . . . . . . . . 6441 1 133 . 1 1 15 15 ARG CB C 13 30.216 0.08 . 1 . . . . . . . . 6441 1 134 . 1 1 15 15 ARG N N 15 122.16 0.05 . 1 . . . . . . . . 6441 1 135 . 1 1 16 16 LEU H H 1 8.16 0.02 . 1 . . . . . . . . 6441 1 136 . 1 1 16 16 LEU HA H 1 4.15 0.02 . 1 . . . . . . . . 6441 1 137 . 1 1 16 16 LEU HB2 H 1 1.6 0.02 . 2 . . . . . . . . 6441 1 138 . 1 1 16 16 LEU HB3 H 1 1.53 0.02 . 2 . . . . . . . . 6441 1 139 . 1 1 16 16 LEU HD11 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 140 . 1 1 16 16 LEU HD12 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 141 . 1 1 16 16 LEU HD13 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 142 . 1 1 16 16 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 143 . 1 1 16 16 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 144 . 1 1 16 16 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 145 . 1 1 16 16 LEU CA C 13 56.78 0.08 . 1 . . . . . . . . 6441 1 146 . 1 1 16 16 LEU CB C 13 41.691 0.08 . 1 . . . . . . . . 6441 1 147 . 1 1 16 16 LEU N N 15 120.74 0.05 . 1 . . . . . . . . 6441 1 148 . 1 1 17 17 TYR H H 1 8 0.02 . 1 . . . . . . . . 6441 1 149 . 1 1 17 17 TYR HA H 1 4.28 0.02 . 1 . . . . . . . . 6441 1 150 . 1 1 17 17 TYR HB2 H 1 3.1 0.02 . 2 . . . . . . . . 6441 1 151 . 1 1 17 17 TYR HB3 H 1 3.03 0.02 . 2 . . . . . . . . 6441 1 152 . 1 1 17 17 TYR HD1 H 1 7.09 0.02 . 1 . . . . . . . . 6441 1 153 . 1 1 17 17 TYR HD2 H 1 7.09 0.02 . 1 . . . . . . . . 6441 1 154 . 1 1 17 17 TYR HE1 H 1 6.75 0.02 . 1 . . . . . . . . 6441 1 155 . 1 1 17 17 TYR HE2 H 1 6.75 0.02 . 1 . . . . . . . . 6441 1 156 . 1 1 17 17 TYR CA C 13 60.227 0.08 . 1 . . . . . . . . 6441 1 157 . 1 1 17 17 TYR N N 15 119.25 0.05 . 1 . . . . . . . . 6441 1 158 . 1 1 18 18 GLU H H 1 8.24 0.02 . 1 . . . . . . . . 6441 1 159 . 1 1 18 18 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 6441 1 160 . 1 1 18 18 GLU HB2 H 1 2.05 0.02 . 1 . . . . . . . . 6441 1 161 . 1 1 18 18 GLU HB3 H 1 2.05 0.02 . 1 . . . . . . . . 6441 1 162 . 1 1 18 18 GLU HG2 H 1 2.34 0.02 . 2 . . . . . . . . 6441 1 163 . 1 1 18 18 GLU HG3 H 1 2.28 0.02 . 2 . . . . . . . . 6441 1 164 . 1 1 18 18 GLU CA C 13 57.9 0.08 . 1 . . . . . . . . 6441 1 165 . 1 1 18 18 GLU CB C 13 26.82 0.08 . 1 . . . . . . . . 6441 1 166 . 1 1 18 18 GLU N N 15 120.01 0.05 . 1 . . . . . . . . 6441 1 167 . 1 1 19 19 LEU H H 1 7.98 0.02 . 1 . . . . . . . . 6441 1 168 . 1 1 19 19 LEU HA H 1 4.21 0.02 . 1 . . . . . . . . 6441 1 169 . 1 1 19 19 LEU HB2 H 1 1.72 0.02 . 2 . . . . . . . . 6441 1 170 . 1 1 19 19 LEU HB3 H 1 1.65 0.02 . 2 . . . . . . . . 6441 1 171 . 1 1 19 19 LEU HD11 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 172 . 1 1 19 19 LEU HD12 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 173 . 1 1 19 19 LEU HD13 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 174 . 1 1 19 19 LEU HD21 H 1 0.86 0.02 . 2 . . . . . . . . 6441 1 175 . 1 1 19 19 LEU HD22 H 1 0.86 0.02 . 2 . . . . . . . . 6441 1 176 . 1 1 19 19 LEU HD23 H 1 0.86 0.02 . 2 . . . . . . . . 6441 1 177 . 1 1 19 19 LEU CB C 13 42.199 0.08 . 1 . . . . . . . . 6441 1 178 . 1 1 19 19 LEU N N 15 121.38 0.05 . 1 . . . . . . . . 6441 1 179 . 1 1 20 20 LEU H H 1 7.95 0.02 . 1 . . . . . . . . 6441 1 180 . 1 1 20 20 LEU HA H 1 4.2 0.02 . 1 . . . . . . . . 6441 1 181 . 1 1 20 20 LEU HB2 H 1 1.56 0.02 . 2 . . . . . . . . 6441 1 182 . 1 1 20 20 LEU HB3 H 1 1.32 0.02 . 2 . . . . . . . . 6441 1 183 . 1 1 20 20 LEU HD11 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 184 . 1 1 20 20 LEU HD12 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 185 . 1 1 20 20 LEU HD13 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 186 . 1 1 20 20 LEU HD21 H 1 0.79 0.02 . 2 . . . . . . . . 6441 1 187 . 1 1 20 20 LEU HD22 H 1 0.79 0.02 . 2 . . . . . . . . 6441 1 188 . 1 1 20 20 LEU HD23 H 1 0.79 0.02 . 2 . . . . . . . . 6441 1 189 . 1 1 20 20 LEU CB C 13 42.38 0.08 . 1 . . . . . . . . 6441 1 190 . 1 1 20 20 LEU N N 15 119.87 0.05 . 1 . . . . . . . . 6441 1 191 . 1 1 21 21 HIS H H 1 8.21 0.02 . 1 . . . . . . . . 6441 1 192 . 1 1 21 21 HIS HA H 1 4.63 0.02 . 1 . . . . . . . . 6441 1 193 . 1 1 21 21 HIS HB2 H 1 3.23 0.02 . 2 . . . . . . . . 6441 1 194 . 1 1 21 21 HIS HB3 H 1 2.91 0.02 . 2 . . . . . . . . 6441 1 195 . 1 1 21 21 HIS HD2 H 1 7.02 0.02 . 2 . . . . . . . . 6441 1 196 . 1 1 21 21 HIS HE1 H 1 8.34 0.02 . 2 . . . . . . . . 6441 1 197 . 1 1 21 21 HIS CA C 13 55.82 0.08 . 1 . . . . . . . . 6441 1 198 . 1 1 21 21 HIS CB C 13 29.078 0.08 . 1 . . . . . . . . 6441 1 199 . 1 1 21 21 HIS N N 15 117.25 0.05 . 1 . . . . . . . . 6441 1 200 . 1 1 22 22 GLY H H 1 8.28 0.02 . 1 . . . . . . . . 6441 1 201 . 1 1 22 22 GLY HA2 H 1 3.98 0.02 . 1 . . . . . . . . 6441 1 202 . 1 1 22 22 GLY HA3 H 1 3.98 0.02 . 1 . . . . . . . . 6441 1 203 . 1 1 22 22 GLY CA C 13 48.619 0.08 . 1 . . . . . . . . 6441 1 204 . 1 1 22 22 GLY N N 15 109.79 0.05 . 1 . . . . . . . . 6441 1 205 . 1 1 23 23 ALA H H 1 8.31 0.02 . 1 . . . . . . . . 6441 1 206 . 1 1 23 23 ALA HA H 1 4.34 0.02 . 1 . . . . . . . . 6441 1 207 . 1 1 23 23 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 6441 1 208 . 1 1 23 23 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 6441 1 209 . 1 1 23 23 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 6441 1 210 . 1 1 23 23 ALA CB C 13 19.413 0.08 . 1 . . . . . . . . 6441 1 211 . 1 1 23 23 ALA N N 15 123.71 0.05 . 1 . . . . . . . . 6441 1 212 . 1 1 24 24 GLY H H 1 8.49 0.02 . 1 . . . . . . . . 6441 1 213 . 1 1 24 24 GLY HA2 H 1 3.92 0.02 . 1 . . . . . . . . 6441 1 214 . 1 1 24 24 GLY HA3 H 1 3.92 0.02 . 1 . . . . . . . . 6441 1 215 . 1 1 24 24 GLY CA C 13 45.355 0.08 . 1 . . . . . . . . 6441 1 216 . 1 1 24 24 GLY N N 15 107.88 0.05 . 1 . . . . . . . . 6441 1 217 . 1 1 25 25 ASN H H 1 8.28 0.02 . 1 . . . . . . . . 6441 1 218 . 1 1 25 25 ASN HA H 1 4.66 0.02 . 1 . . . . . . . . 6441 1 219 . 1 1 25 25 ASN HB2 H 1 2.77 0.02 . 2 . . . . . . . . 6441 1 220 . 1 1 25 25 ASN HB3 H 1 2.71 0.02 . 2 . . . . . . . . 6441 1 221 . 1 1 25 25 ASN HD21 H 1 7.6 0.02 . 2 . . . . . . . . 6441 1 222 . 1 1 25 25 ASN HD22 H 1 6.92 0.02 . 2 . . . . . . . . 6441 1 223 . 1 1 25 25 ASN CA C 13 53.25 0.08 . 1 . . . . . . . . 6441 1 224 . 1 1 25 25 ASN CB C 13 38.726 0.08 . 1 . . . . . . . . 6441 1 225 . 1 1 25 25 ASN N N 15 118.52 0.05 . 1 . . . . . . . . 6441 1 226 . 1 1 26 26 HIS H H 1 8.51 0.02 . 1 . . . . . . . . 6441 1 227 . 1 1 26 26 HIS HA H 1 4.66 0.02 . 1 . . . . . . . . 6441 1 228 . 1 1 26 26 HIS HB2 H 1 3.27 0.02 . 2 . . . . . . . . 6441 1 229 . 1 1 26 26 HIS HB3 H 1 3.15 0.02 . 2 . . . . . . . . 6441 1 230 . 1 1 26 26 HIS HD2 H 1 7.19 0.02 . 2 . . . . . . . . 6441 1 231 . 1 1 26 26 HIS CA C 13 55.64 0.08 . 1 . . . . . . . . 6441 1 232 . 1 1 26 26 HIS CB C 13 29.222 0.08 . 1 . . . . . . . . 6441 1 233 . 1 1 26 26 HIS N N 15 119.39 0.05 . 1 . . . . . . . . 6441 1 234 . 1 1 27 27 ALA H H 1 8.34 0.02 . 1 . . . . . . . . 6441 1 235 . 1 1 27 27 ALA HA H 1 4.28 0.02 . 1 . . . . . . . . 6441 1 236 . 1 1 27 27 ALA HB1 H 1 1.34 0.02 . 1 . . . . . . . . 6441 1 237 . 1 1 27 27 ALA HB2 H 1 1.34 0.02 . 1 . . . . . . . . 6441 1 238 . 1 1 27 27 ALA HB3 H 1 1.34 0.02 . 1 . . . . . . . . 6441 1 239 . 1 1 27 27 ALA CA C 13 52.74 0.08 . 1 . . . . . . . . 6441 1 240 . 1 1 27 27 ALA CB C 13 19.158 0.08 . 1 . . . . . . . . 6441 1 241 . 1 1 27 27 ALA N N 15 125 0.02 . 1 . . . . . . . . 6441 1 242 . 1 1 28 28 ALA H H 1 8.34 0.02 . 1 . . . . . . . . 6441 1 243 . 1 1 28 28 ALA HA H 1 4.3 0.02 . 1 . . . . . . . . 6441 1 244 . 1 1 28 28 ALA HB1 H 1 1.4 0.02 . 1 . . . . . . . . 6441 1 245 . 1 1 28 28 ALA HB2 H 1 1.4 0.02 . 1 . . . . . . . . 6441 1 246 . 1 1 28 28 ALA HB3 H 1 1.4 0.02 . 1 . . . . . . . . 6441 1 247 . 1 1 28 28 ALA CB C 13 19.281 0.08 . 1 . . . . . . . . 6441 1 248 . 1 1 28 28 ALA N N 15 123.32 0.05 . 1 . . . . . . . . 6441 1 249 . 1 1 29 29 GLY H H 1 8.35 0.02 . 1 . . . . . . . . 6441 1 250 . 1 1 29 29 GLY HA2 H 1 3.94 0.02 . 1 . . . . . . . . 6441 1 251 . 1 1 29 29 GLY HA3 H 1 3.94 0.02 . 1 . . . . . . . . 6441 1 252 . 1 1 29 29 GLY CA C 13 45.445 0.08 . 1 . . . . . . . . 6441 1 253 . 1 1 29 29 GLY N N 15 108.04 0.05 . 1 . . . . . . . . 6441 1 254 . 1 1 30 30 ILE H H 1 7.98 0.02 . 1 . . . . . . . . 6441 1 255 . 1 1 30 30 ILE HA H 1 4.16 0.02 . 1 . . . . . . . . 6441 1 256 . 1 1 30 30 ILE HB H 1 1.86 0.02 . 1 . . . . . . . . 6441 1 257 . 1 1 30 30 ILE HG12 H 1 1.43 0.02 . 2 . . . . . . . . 6441 1 258 . 1 1 30 30 ILE HG13 H 1 1.17 0.02 . 2 . . . . . . . . 6441 1 259 . 1 1 30 30 ILE HG21 H 1 0.89 0.02 . 1 . . . . . . . . 6441 1 260 . 1 1 30 30 ILE HG22 H 1 0.89 0.02 . 1 . . . . . . . . 6441 1 261 . 1 1 30 30 ILE HG23 H 1 0.89 0.02 . 1 . . . . . . . . 6441 1 262 . 1 1 30 30 ILE HD11 H 1 0.83 0.02 . 1 . . . . . . . . 6441 1 263 . 1 1 30 30 ILE HD12 H 1 0.83 0.02 . 1 . . . . . . . . 6441 1 264 . 1 1 30 30 ILE HD13 H 1 0.83 0.02 . 1 . . . . . . . . 6441 1 265 . 1 1 30 30 ILE CA C 13 61.29 0.08 . 1 . . . . . . . . 6441 1 266 . 1 1 30 30 ILE CB C 13 38.673 0.08 . 1 . . . . . . . . 6441 1 267 . 1 1 30 30 ILE N N 15 120.06 0.05 . 1 . . . . . . . . 6441 1 268 . 1 1 31 31 LEU H H 1 8.4 0.02 . 1 . . . . . . . . 6441 1 269 . 1 1 31 31 LEU HA H 1 4.42 0.02 . 1 . . . . . . . . 6441 1 270 . 1 1 31 31 LEU HB2 H 1 1.66 0.02 . 2 . . . . . . . . 6441 1 271 . 1 1 31 31 LEU HB3 H 1 1.6 0.02 . 2 . . . . . . . . 6441 1 272 . 1 1 31 31 LEU HG H 1 0.91 0.02 . 1 . . . . . . . . 6441 1 273 . 1 1 31 31 LEU HD11 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 274 . 1 1 31 31 LEU HD12 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 275 . 1 1 31 31 LEU HD13 H 1 0.9 0.02 . 2 . . . . . . . . 6441 1 276 . 1 1 31 31 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 277 . 1 1 31 31 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 278 . 1 1 31 31 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . 6441 1 279 . 1 1 31 31 LEU CA C 13 55.31 0.08 . 1 . . . . . . . . 6441 1 280 . 1 1 31 31 LEU N N 15 126.09 0.05 . 1 . . . . . . . . 6441 1 281 . 1 1 32 32 THR H H 1 8.16 0.02 . 1 . . . . . . . . 6441 1 282 . 1 1 32 32 THR HA H 1 4.32 0.02 . 1 . . . . . . . . 6441 1 283 . 1 1 32 32 THR HB H 1 4.18 0.02 . 1 . . . . . . . . 6441 1 284 . 1 1 32 32 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 6441 1 285 . 1 1 32 32 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 6441 1 286 . 1 1 32 32 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 6441 1 287 . 1 1 32 32 THR CA C 13 61.81 0.08 . 1 . . . . . . . . 6441 1 288 . 1 1 32 32 THR CB C 13 69.723 0.08 . 1 . . . . . . . . 6441 1 289 . 1 1 32 32 THR N N 15 115.98 0.05 . 1 . . . . . . . . 6441 1 290 . 1 1 33 33 NLW H H 1 8.26 0.02 . 1 . . . . . . . . 6441 1 291 . 1 1 33 33 NLW HA H 1 4.33 0.02 . 1 . . . . . . . . 6441 1 292 . 1 1 33 33 NLW HB2 H 1 1.67 0.02 . 2 . . . . . . . . 6441 1 293 . 1 1 33 33 NLW HB3 H 1 1.59 0.02 . 2 . . . . . . . . 6441 1 294 . 1 1 33 33 NLW HD1 H 1 0.92 0.02 . 2 . . . . . . . . 6441 1 295 . 1 1 33 33 NLW HD2 H 1 0.86 0.02 . 2 . . . . . . . . 6441 1 296 . 1 1 33 33 NLW CA C 13 54.97 0.08 . 1 . . . . . . . . 6441 1 297 . 1 1 33 33 NLW N N 15 125.43 0.05 . 1 . . . . . . . . 6441 1 298 . 1 1 33 33 NLW HT1 H 1 7.15 0.02 . 2 . . . . . . . . 6441 1 299 . 1 1 33 33 NLW HT2 H 1 7.61 0.02 . 2 . . . . . . . . 6441 1 300 . 1 1 33 33 NLW NT N 15 108.04 0.05 . 1 . . . . . . . . 6441 1 stop_ save_