data_24 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 24 _Entry.Title ; Solution Structure of Human Growth Hormone Releasing Factor (Combined Use of Circular Dichroism and Nuclear Magnetic Resonance 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 . _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 G. Clore . Marius . 24 2 Stephen Martin . R. . 24 3 Angela Gronenborn . M. . 24 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 24 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 206 24 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 9 . . 2010-06-09 . update BMRB 'complete natural source information' 24 8 . . 2008-08-11 . update BMRB 'Updating non-standard residue' 24 7 . . 2008-07-11 . update BMRB 'Updating non-standard residue' 24 6 . . 2006-09-21 . update BMRB 'Updated non-standard residue nomenclature' 24 5 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 24 4 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 24 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 24 2 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 24 1 . . 2008-03-24 . original author . 24 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 24 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Clore, G. Marius, Martin, Stephen R., Gronenborn, Angela M., "Solution Structure of Human Growth Hormone Releasing Factor (Combined Use of Circular Dichroism and Nuclear Magnetic Resonance Spectroscopy)," J. Mol. Biol. 191, 553-561 (1986). ; _Citation.Title ; Solution Structure of Human Growth Hormone Releasing Factor (Combined Use of Circular Dichroism and Nuclear Magnetic Resonance Spectroscopy) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 191 _Citation.Journal_issue . _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 553 _Citation.Page_last 561 _Citation.Year 1986 _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 G. Clore . Marius . 24 1 2 Stephen Martin . R. . 24 1 3 Angela Gronenborn . M. . 24 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_growth_hormone_releasing_factor _Assembly.Sf_category assembly _Assembly.Sf_framecode system_growth_hormone_releasing_factor _Assembly.Entry_ID 24 _Assembly.ID 1 _Assembly.Name 'growth hormone releasing factor' _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_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 24 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 'growth hormone releasing factor' 1 $growth_hormone_releasing_factor . . . native . . . . . 24 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'growth hormone releasing factor' system 24 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_growth_hormone_releasing_factor _Entity.Sf_category entity _Entity.Sf_framecode growth_hormone_releasing_factor _Entity.Entry_ID 24 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'growth hormone releasing factor' _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 ; YADAIFTNSYRKVLGQLSAR KLLQDIXSX ; _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 29 _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 2960 . "growth hormone releasing factor" . . . . . 96.55 29 100.00 100.00 1.10e-08 . . . . 24 1 2 no GB AAA72788 . "fusion protein, partial [synthetic construct]" . . . . . 89.66 32 100.00 100.00 2.71e-08 . . . . 24 1 3 no GB AAD55262 . "growth hormone releasing hormone [Bos taurus]" . . . . . 68.97 41 100.00 100.00 2.79e-04 . . . . 24 1 4 no GB AAF89171 . "growth hormone releasing hormone [Bos taurus]" . . . . . 89.66 106 100.00 100.00 3.43e-08 . . . . 24 1 5 no GB AAY63966 . "growth hormone releasing hormone [Bubalus bubalis]" . . . . . 89.66 59 100.00 100.00 2.08e-08 . . . . 24 1 6 no GB ABK06397 . "growth hormone-releasing hormone [Bos frontalis]" . . . . . 86.21 59 100.00 100.00 7.79e-08 . . . . 24 1 7 no REF NP_847895 . "somatoliberin precursor [Bos taurus]" . . . . . 89.66 106 100.00 100.00 3.43e-08 . . . . 24 1 8 no REF XP_005688590 . "PREDICTED: somatoliberin [Capra hircus]" . . . . . 89.66 106 100.00 100.00 3.50e-08 . . . . 24 1 9 no REF XP_005896065 . "PREDICTED: somatoliberin [Bos mutus]" . . . . . 89.66 106 100.00 100.00 3.43e-08 . . . . 24 1 10 no REF XP_005968130 . "PREDICTED: somatoliberin [Pantholops hodgsonii]" . . . . . 89.66 106 100.00 100.00 3.50e-08 . . . . 24 1 11 no REF XP_006051819 . "PREDICTED: somatoliberin [Bubalus bubalis]" . . . . . 89.66 161 100.00 100.00 6.48e-08 . . . . 24 1 12 no SP P63292 . "RecName: Full=Somatoliberin; AltName: Full=Growth hormone-releasing factor; Short=GRF; AltName: Full=Growth hormone-releasing h" . . . . . 89.66 106 100.00 100.00 3.43e-08 . . . . 24 1 13 no TPG DAA23110 . "TPA: somatoliberin precursor [Bos taurus]" . . . . . 89.66 106 100.00 100.00 3.43e-08 . . . . 24 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'growth hormone releasing factor' common 24 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 . TYR . 24 1 2 . ALA . 24 1 3 . ASP . 24 1 4 . ALA . 24 1 5 . ILE . 24 1 6 . PHE . 24 1 7 . THR . 24 1 8 . ASN . 24 1 9 . SER . 24 1 10 . TYR . 24 1 11 . ARG . 24 1 12 . LYS . 24 1 13 . VAL . 24 1 14 . LEU . 24 1 15 . GLY . 24 1 16 . GLN . 24 1 17 . LEU . 24 1 18 . SER . 24 1 19 . ALA . 24 1 20 . ARG . 24 1 21 . LYS . 24 1 22 . LEU . 24 1 23 . LEU . 24 1 24 . GLN . 24 1 25 . ASP . 24 1 26 . ILE . 24 1 27 . NLE . 24 1 28 . SER . 24 1 29 . AAR . 24 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 . TYR 1 1 24 1 . ALA 2 2 24 1 . ASP 3 3 24 1 . ALA 4 4 24 1 . ILE 5 5 24 1 . PHE 6 6 24 1 . THR 7 7 24 1 . ASN 8 8 24 1 . SER 9 9 24 1 . TYR 10 10 24 1 . ARG 11 11 24 1 . LYS 12 12 24 1 . VAL 13 13 24 1 . LEU 14 14 24 1 . GLY 15 15 24 1 . GLN 16 16 24 1 . LEU 17 17 24 1 . SER 18 18 24 1 . ALA 19 19 24 1 . ARG 20 20 24 1 . LYS 21 21 24 1 . LEU 22 22 24 1 . LEU 23 23 24 1 . GLN 24 24 24 1 . ASP 25 25 24 1 . ILE 26 26 24 1 . NLE 27 27 24 1 . SER 28 28 24 1 . AAR 29 29 24 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 24 _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 $growth_hormone_releasing_factor . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens generic . . . . . . . . . . . . . . . . . . . . 24 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 24 _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 $growth_hormone_releasing_factor . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24 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 24 _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 24 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 24 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 24 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 24 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 24 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 24 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 24 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 24 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 24 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 . 24 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 24 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 24 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 24 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 24 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 24 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 24 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 24 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 24 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 24 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 24 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 24 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 24 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 24 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 24 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 24 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 24 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 24 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 24 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 24 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 24 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 24 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 . 24 NLE 2 . SING N H no N 2 . 24 NLE 3 . SING N HN2 no N 3 . 24 NLE 4 . SING CA C no N 4 . 24 NLE 5 . SING CA CB no N 5 . 24 NLE 6 . SING CA HA no N 6 . 24 NLE 7 . DOUB C O no N 7 . 24 NLE 8 . SING C OXT no N 8 . 24 NLE 9 . SING OXT HXT no N 9 . 24 NLE 10 . SING CB CG no N 10 . 24 NLE 11 . SING CB HB2 no N 11 . 24 NLE 12 . SING CB HB3 no N 12 . 24 NLE 13 . SING CG CD no N 13 . 24 NLE 14 . SING CG HG2 no N 14 . 24 NLE 15 . SING CG HG3 no N 15 . 24 NLE 16 . SING CD CE no N 16 . 24 NLE 17 . SING CD HD2 no N 17 . 24 NLE 18 . SING CD HD3 no N 18 . 24 NLE 19 . SING CE HE1 no N 19 . 24 NLE 20 . SING CE HE2 no N 20 . 24 NLE 21 . SING CE HE3 no N 21 . 24 NLE stop_ save_ save_chem_comp_AAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AAR _Chem_comp.Entry_ID 24 _Chem_comp.ID AAR _Chem_comp.Provenance PDB _Chem_comp.Name ARGININEAMIDE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AAR _Chem_comp.PDB_code AAR _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 R _Chem_comp.Three_letter_code AAR _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/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 ARG _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H16 N5 O' _Chem_comp.Formula_weight 174.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ZTO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)N)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 24 AAR C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 24 AAR InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 InChI InChI 1.03 24 AAR N[C@@H](CCCNC(N)=[NH2+])C(N)=O SMILES_CANONICAL CACTVS 3.341 24 AAR N[CH](CCCNC(N)=[NH2+])C(N)=O SMILES CACTVS 3.341 24 AAR O=C(N)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 24 AAR ULEBESPCVWBNIF-BYPYZUCNSA-O InChIKey InChI 1.03 24 AAR 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 amino{[(4S)-4,5-diamino-5-oxopentyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 24 AAR [amino-[[(4S)-4,5-diamino-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 24 AAR 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 . . . . 9.933 . 18.644 . -2.763 . 2.354 1.781 -0.290 1 . 24 AAR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.817 . 19.139 . -4.170 . 2.295 0.475 0.379 2 . 24 AAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 9.715 . 17.938 . -5.123 . 1.058 -0.288 -0.100 3 . 24 AAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.540 . 18.213 . -6.386 . -0.204 0.454 0.347 4 . 24 AAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.610 . 18.315 . -7.598 . -1.440 -0.309 -0.132 5 . 24 AAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 8.828 . 19.584 . -7.520 . -2.648 0.402 0.295 6 . 24 AAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 9.245 . 20.651 . -8.142 . -3.882 -0.096 -0.021 7 . 24 AAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 9.011 . 20.795 . -9.416 . -3.986 -1.227 -0.718 8 . 24 AAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 9.893 . 21.572 . -7.486 . -4.981 0.549 0.368 9 . 24 AAR C C C C . C . . N 0 . . . 1 no no . . . . 8.572 . 20.034 . -4.295 . 3.533 -0.317 0.047 10 . 24 AAR O O O O . O . . N 0 . . . 1 no no . . . . 7.653 . 19.737 . -5.035 . 4.195 -0.027 -0.927 11 . 24 AAR NT NT NT NT . N . . N 0 . . . 1 no no . . . . 8.505 . 21.133 . -3.595 . 3.905 -1.346 0.833 12 . 24 AAR H H H 1HN . H . . N 0 . . . 1 no no . . . . 9.241 . 18.057 . -2.399 . 2.408 1.597 -1.281 13 . 24 AAR H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 10.707 . 17.990 . -2.645 . 1.466 2.232 -0.127 14 . 24 AAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 10.696 . 19.718 . -4.416 . 2.236 0.622 1.458 15 . 24 AAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 8.683 . 17.779 . -5.396 . 1.073 -0.357 -1.187 16 . 24 AAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.096 . 17.055 . -4.629 . 1.061 -1.290 0.329 17 . 24 AAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 11.240 . 17.405 . -6.540 . -0.218 0.524 1.434 18 . 24 AAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 11.082 . 19.140 . -6.268 . -0.206 1.456 -0.082 19 . 24 AAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 8.933 . 17.474 . -7.605 . -1.425 -0.378 -1.220 20 . 24 AAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 10.199 . 18.309 . -8.504 . -1.437 -1.311 0.296 21 . 24 AAR HE HE HE HE . H . . N 0 . . . 1 no no . . . . 8.000 . 19.617 . -6.995 . -2.573 1.225 0.802 22 . 24 AAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 8.513 . 20.086 . -9.915 . -3.186 -1.697 -1.001 23 . 24 AAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 9.330 . 21.612 . -9.895 . -4.861 -1.580 -0.942 24 . 24 AAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 10.069 . 21.458 . -6.508 . -5.856 0.196 0.143 25 . 24 AAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 10.215 . 22.392 . -7.958 . -4.905 1.373 0.875 26 . 24 AAR HNT1 HNT1 HNT1 1HNT . H . . N 0 . . . 0 no no . . . . 9.248 . 21.379 . -2.992 . 3.376 -1.578 1.612 27 . 24 AAR HNT2 HNT2 HNT2 2HNT . H . . N 0 . . . 0 no no . . . . 7.710 . 21.714 . -3.670 . 4.702 -1.856 0.619 28 . 24 AAR 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 . 24 AAR 2 . SING N H no N 2 . 24 AAR 3 . SING N H2 no N 3 . 24 AAR 4 . SING CA CB no N 4 . 24 AAR 5 . SING CA C no N 5 . 24 AAR 6 . SING CA HA no N 6 . 24 AAR 7 . SING CB CG no N 7 . 24 AAR 8 . SING CB HB2 no N 8 . 24 AAR 9 . SING CB HB3 no N 9 . 24 AAR 10 . SING CG CD no N 10 . 24 AAR 11 . SING CG HG2 no N 11 . 24 AAR 12 . SING CG HG3 no N 12 . 24 AAR 13 . SING CD NE no N 13 . 24 AAR 14 . SING CD HD2 no N 14 . 24 AAR 15 . SING CD HD3 no N 15 . 24 AAR 16 . SING NE CZ no N 16 . 24 AAR 17 . SING NE HE no N 17 . 24 AAR 18 . SING CZ NH1 no N 18 . 24 AAR 19 . DOUB CZ NH2 no N 19 . 24 AAR 20 . SING NH1 HH11 no N 20 . 24 AAR 21 . SING NH1 HH12 no N 21 . 24 AAR 22 . SING NH2 HH21 no N 22 . 24 AAR 23 . SING NH2 HH22 no N 23 . 24 AAR 24 . DOUB C O no N 24 . 24 AAR 25 . SING C NT no N 25 . 24 AAR 26 . SING NT HNT1 no N 26 . 24 AAR 27 . SING NT HNT2 no N 27 . 24 AAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 24 _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 24 _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 4 . pH 24 1 temperature 298 . K 24 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 24 _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 24 _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' . . 24 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 24 _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 . . . . . . . . . . . . . . . . 24 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 24 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 24 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 24 _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 . 24 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 TYR HA H 1 4.2 . . 1 . . . . . . . . 24 1 2 . 1 1 1 1 TYR HB2 H 1 3.07 . . 2 . . . . . . . . 24 1 3 . 1 1 1 1 TYR HB3 H 1 3.2 . . 2 . . . . . . . . 24 1 4 . 1 1 1 1 TYR HD1 H 1 7.16 . . 1 . . . . . . . . 24 1 5 . 1 1 1 1 TYR HD2 H 1 7.16 . . 1 . . . . . . . . 24 1 6 . 1 1 1 1 TYR HE1 H 1 6.87 . . 1 . . . . . . . . 24 1 7 . 1 1 1 1 TYR HE2 H 1 6.87 . . 1 . . . . . . . . 24 1 8 . 1 1 2 2 ALA H H 1 8.42 . . 1 . . . . . . . . 24 1 9 . 1 1 2 2 ALA HA H 1 4.31 . . 1 . . . . . . . . 24 1 10 . 1 1 2 2 ALA HB1 H 1 1.37 . . 1 . . . . . . . . 24 1 11 . 1 1 2 2 ALA HB2 H 1 1.37 . . 1 . . . . . . . . 24 1 12 . 1 1 2 2 ALA HB3 H 1 1.37 . . 1 . . . . . . . . 24 1 13 . 1 1 3 3 ASP H H 1 8.27 . . 1 . . . . . . . . 24 1 14 . 1 1 3 3 ASP HA H 1 4.63 . . 1 . . . . . . . . 24 1 15 . 1 1 3 3 ASP HB2 H 1 2.9 . . 2 . . . . . . . . 24 1 16 . 1 1 3 3 ASP HB3 H 1 2.94 . . 2 . . . . . . . . 24 1 17 . 1 1 4 4 ALA H H 1 8.22 . . 1 . . . . . . . . 24 1 18 . 1 1 4 4 ALA HA H 1 4.21 . . 1 . . . . . . . . 24 1 19 . 1 1 4 4 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 24 1 20 . 1 1 4 4 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 24 1 21 . 1 1 4 4 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 24 1 22 . 1 1 5 5 ILE H H 1 7.67 . . 1 . . . . . . . . 24 1 23 . 1 1 5 5 ILE HA H 1 3.88 . . 1 . . . . . . . . 24 1 24 . 1 1 5 5 ILE HB H 1 1.8 . . 1 . . . . . . . . 24 1 25 . 1 1 5 5 ILE HG12 H 1 1.12 . . 2 . . . . . . . . 24 1 26 . 1 1 5 5 ILE HG13 H 1 1.39 . . 2 . . . . . . . . 24 1 27 . 1 1 5 5 ILE HG21 H 1 .73 . . 1 . . . . . . . . 24 1 28 . 1 1 5 5 ILE HG22 H 1 .73 . . 1 . . . . . . . . 24 1 29 . 1 1 5 5 ILE HG23 H 1 .73 . . 1 . . . . . . . . 24 1 30 . 1 1 5 5 ILE HD11 H 1 .8 . . 1 . . . . . . . . 24 1 31 . 1 1 5 5 ILE HD12 H 1 .8 . . 1 . . . . . . . . 24 1 32 . 1 1 5 5 ILE HD13 H 1 .8 . . 1 . . . . . . . . 24 1 33 . 1 1 6 6 PHE H H 1 7.77 . . 1 . . . . . . . . 24 1 34 . 1 1 6 6 PHE HA H 1 4.46 . . 1 . . . . . . . . 24 1 35 . 1 1 6 6 PHE HB2 H 1 3.09 . . 2 . . . . . . . . 24 1 36 . 1 1 6 6 PHE HB3 H 1 3.2 . . 2 . . . . . . . . 24 1 37 . 1 1 6 6 PHE HD1 H 1 7.15 . . 1 . . . . . . . . 24 1 38 . 1 1 6 6 PHE HD2 H 1 7.15 . . 1 . . . . . . . . 24 1 39 . 1 1 6 6 PHE HE1 H 1 7.2 . . 1 . . . . . . . . 24 1 40 . 1 1 6 6 PHE HE2 H 1 7.2 . . 1 . . . . . . . . 24 1 41 . 1 1 6 6 PHE HZ H 1 7.24 . . 1 . . . . . . . . 24 1 42 . 1 1 7 7 THR H H 1 8 . . 1 . . . . . . . . 24 1 43 . 1 1 7 7 THR HA H 1 4.13 . . 1 . . . . . . . . 24 1 44 . 1 1 7 7 THR HB H 1 4.3 . . 1 . . . . . . . . 24 1 45 . 1 1 7 7 THR HG21 H 1 1.33 . . 1 . . . . . . . . 24 1 46 . 1 1 7 7 THR HG22 H 1 1.33 . . 1 . . . . . . . . 24 1 47 . 1 1 7 7 THR HG23 H 1 1.33 . . 1 . . . . . . . . 24 1 48 . 1 1 8 8 ASN H H 1 8.27 . . 1 . . . . . . . . 24 1 49 . 1 1 8 8 ASN HA H 1 4.53 . . 1 . . . . . . . . 24 1 50 . 1 1 8 8 ASN HB2 H 1 2.79 . . 2 . . . . . . . . 24 1 51 . 1 1 8 8 ASN HB3 H 1 2.89 . . 2 . . . . . . . . 24 1 52 . 1 1 8 8 ASN HD21 H 1 6.83 . . 2 . . . . . . . . 24 1 53 . 1 1 8 8 ASN HD22 H 1 7.5 . . 2 . . . . . . . . 24 1 54 . 1 1 9 9 SER H H 1 8.02 . . 1 . . . . . . . . 24 1 55 . 1 1 9 9 SER HA H 1 4.23 . . 1 . . . . . . . . 24 1 56 . 1 1 9 9 SER HB2 H 1 3.86 . . 2 . . . . . . . . 24 1 57 . 1 1 9 9 SER HB3 H 1 3.96 . . 2 . . . . . . . . 24 1 58 . 1 1 10 10 TYR H H 1 8.1 . . 1 . . . . . . . . 24 1 59 . 1 1 10 10 TYR HA H 1 4.21 . . 1 . . . . . . . . 24 1 60 . 1 1 10 10 TYR HB2 H 1 2.93 . . 2 . . . . . . . . 24 1 61 . 1 1 10 10 TYR HB3 H 1 2.96 . . 2 . . . . . . . . 24 1 62 . 1 1 10 10 TYR HD1 H 1 7 . . 1 . . . . . . . . 24 1 63 . 1 1 10 10 TYR HD2 H 1 7 . . 1 . . . . . . . . 24 1 64 . 1 1 10 10 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 24 1 65 . 1 1 10 10 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 24 1 66 . 1 1 11 11 ARG H H 1 7.94 . . 1 . . . . . . . . 24 1 67 . 1 1 11 11 ARG HA H 1 3.83 . . 1 . . . . . . . . 24 1 68 . 1 1 11 11 ARG HB2 H 1 1.89 . . 1 . . . . . . . . 24 1 69 . 1 1 11 11 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 24 1 70 . 1 1 11 11 ARG HG2 H 1 1.6 . . 1 . . . . . . . . 24 1 71 . 1 1 11 11 ARG HG3 H 1 1.6 . . 1 . . . . . . . . 24 1 72 . 1 1 11 11 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 24 1 73 . 1 1 11 11 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 24 1 74 . 1 1 11 11 ARG HE H 1 7.13 . . 1 . . . . . . . . 24 1 75 . 1 1 12 12 LYS H H 1 7.73 . . 1 . . . . . . . . 24 1 76 . 1 1 12 12 LYS HA H 1 4.06 . . 1 . . . . . . . . 24 1 77 . 1 1 12 12 LYS HB2 H 1 1.96 . . 1 . . . . . . . . 24 1 78 . 1 1 12 12 LYS HB3 H 1 1.96 . . 1 . . . . . . . . 24 1 79 . 1 1 12 12 LYS HG2 H 1 1.4 . . 2 . . . . . . . . 24 1 80 . 1 1 12 12 LYS HG3 H 1 1.57 . . 2 . . . . . . . . 24 1 81 . 1 1 12 12 LYS HD2 H 1 1.68 . . 1 . . . . . . . . 24 1 82 . 1 1 12 12 LYS HD3 H 1 1.68 . . 1 . . . . . . . . 24 1 83 . 1 1 12 12 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 24 1 84 . 1 1 12 12 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 24 1 85 . 1 1 12 12 LYS HZ1 H 1 7.55 . . 1 . . . . . . . . 24 1 86 . 1 1 12 12 LYS HZ2 H 1 7.55 . . 1 . . . . . . . . 24 1 87 . 1 1 12 12 LYS HZ3 H 1 7.55 . . 1 . . . . . . . . 24 1 88 . 1 1 13 13 VAL H H 1 7.75 . . 1 . . . . . . . . 24 1 89 . 1 1 13 13 VAL HA H 1 3.66 . . 1 . . . . . . . . 24 1 90 . 1 1 13 13 VAL HB H 1 2.15 . . 1 . . . . . . . . 24 1 91 . 1 1 13 13 VAL HG11 H 1 1.03 . . 2 . . . . . . . . 24 1 92 . 1 1 13 13 VAL HG12 H 1 1.03 . . 2 . . . . . . . . 24 1 93 . 1 1 13 13 VAL HG13 H 1 1.03 . . 2 . . . . . . . . 24 1 94 . 1 1 13 13 VAL HG21 H 1 .91 . . 2 . . . . . . . . 24 1 95 . 1 1 13 13 VAL HG22 H 1 .91 . . 2 . . . . . . . . 24 1 96 . 1 1 13 13 VAL HG23 H 1 .91 . . 2 . . . . . . . . 24 1 97 . 1 1 14 14 LEU H H 1 8.24 . . 1 . . . . . . . . 24 1 98 . 1 1 14 14 LEU HA H 1 4 . . 1 . . . . . . . . 24 1 99 . 1 1 14 14 LEU HB2 H 1 1.46 . . 2 . . . . . . . . 24 1 100 . 1 1 14 14 LEU HB3 H 1 1.66 . . 2 . . . . . . . . 24 1 101 . 1 1 14 14 LEU HG H 1 1.55 . . 1 . . . . . . . . 24 1 102 . 1 1 14 14 LEU HD11 H 1 .79 . . 1 . . . . . . . . 24 1 103 . 1 1 14 14 LEU HD12 H 1 .79 . . 1 . . . . . . . . 24 1 104 . 1 1 14 14 LEU HD13 H 1 .79 . . 1 . . . . . . . . 24 1 105 . 1 1 14 14 LEU HD21 H 1 .79 . . 1 . . . . . . . . 24 1 106 . 1 1 14 14 LEU HD22 H 1 .79 . . 1 . . . . . . . . 24 1 107 . 1 1 14 14 LEU HD23 H 1 .79 . . 1 . . . . . . . . 24 1 108 . 1 1 15 15 GLY H H 1 8.23 . . 1 . . . . . . . . 24 1 109 . 1 1 15 15 GLY HA2 H 1 3.77 . . 2 . . . . . . . . 24 1 110 . 1 1 15 15 GLY HA3 H 1 3.81 . . 2 . . . . . . . . 24 1 111 . 1 1 16 16 GLN H H 1 7.86 . . 1 . . . . . . . . 24 1 112 . 1 1 16 16 GLN HA H 1 4.13 . . 1 . . . . . . . . 24 1 113 . 1 1 16 16 GLN HB2 H 1 2.16 . . 2 . . . . . . . . 24 1 114 . 1 1 16 16 GLN HB3 H 1 2.28 . . 2 . . . . . . . . 24 1 115 . 1 1 16 16 GLN HG2 H 1 2.46 . . 2 . . . . . . . . 24 1 116 . 1 1 16 16 GLN HG3 H 1 2.37 . . 2 . . . . . . . . 24 1 117 . 1 1 16 16 GLN HE21 H 1 6.94 . . 2 . . . . . . . . 24 1 118 . 1 1 16 16 GLN HE22 H 1 7.23 . . 2 . . . . . . . . 24 1 119 . 1 1 17 17 LEU H H 1 8.49 . . 1 . . . . . . . . 24 1 120 . 1 1 17 17 LEU HA H 1 4.06 . . 1 . . . . . . . . 24 1 121 . 1 1 17 17 LEU HB2 H 1 1.55 . . 2 . . . . . . . . 24 1 122 . 1 1 17 17 LEU HB3 H 1 1.86 . . 2 . . . . . . . . 24 1 123 . 1 1 17 17 LEU HG H 1 1.22 . . 1 . . . . . . . . 24 1 124 . 1 1 17 17 LEU HD11 H 1 .83 . . 1 . . . . . . . . 24 1 125 . 1 1 17 17 LEU HD12 H 1 .83 . . 1 . . . . . . . . 24 1 126 . 1 1 17 17 LEU HD13 H 1 .83 . . 1 . . . . . . . . 24 1 127 . 1 1 17 17 LEU HD21 H 1 .83 . . 1 . . . . . . . . 24 1 128 . 1 1 17 17 LEU HD22 H 1 .83 . . 1 . . . . . . . . 24 1 129 . 1 1 17 17 LEU HD23 H 1 .83 . . 1 . . . . . . . . 24 1 130 . 1 1 18 18 SER H H 1 8.27 . . 1 . . . . . . . . 24 1 131 . 1 1 18 18 SER HA H 1 4.12 . . 1 . . . . . . . . 24 1 132 . 1 1 18 18 SER HB2 H 1 3.9 . . 2 . . . . . . . . 24 1 133 . 1 1 18 18 SER HB3 H 1 4.04 . . 2 . . . . . . . . 24 1 134 . 1 1 19 19 ALA H H 1 7.81 . . 1 . . . . . . . . 24 1 135 . 1 1 19 19 ALA HA H 1 4.09 . . 1 . . . . . . . . 24 1 136 . 1 1 19 19 ALA HB1 H 1 1.5 . . 1 . . . . . . . . 24 1 137 . 1 1 19 19 ALA HB2 H 1 1.5 . . 1 . . . . . . . . 24 1 138 . 1 1 19 19 ALA HB3 H 1 1.5 . . 1 . . . . . . . . 24 1 139 . 1 1 20 20 ARG H H 1 7.88 . . 1 . . . . . . . . 24 1 140 . 1 1 20 20 ARG HA H 1 3.95 . . 1 . . . . . . . . 24 1 141 . 1 1 20 20 ARG HB2 H 1 1.95 . . 1 . . . . . . . . 24 1 142 . 1 1 20 20 ARG HB3 H 1 1.95 . . 1 . . . . . . . . 24 1 143 . 1 1 20 20 ARG HG2 H 1 1.66 . . 2 . . . . . . . . 24 1 144 . 1 1 20 20 ARG HG3 H 1 1.83 . . 2 . . . . . . . . 24 1 145 . 1 1 20 20 ARG HD2 H 1 3.15 . . 1 . . . . . . . . 24 1 146 . 1 1 20 20 ARG HD3 H 1 3.15 . . 1 . . . . . . . . 24 1 147 . 1 1 20 20 ARG HE H 1 7.2 . . 1 . . . . . . . . 24 1 148 . 1 1 21 21 LYS H H 1 7.96 . . 1 . . . . . . . . 24 1 149 . 1 1 21 21 LYS HA H 1 4.01 . . 1 . . . . . . . . 24 1 150 . 1 1 21 21 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 24 1 151 . 1 1 21 21 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 24 1 152 . 1 1 21 21 LYS HG2 H 1 1.47 . . 2 . . . . . . . . 24 1 153 . 1 1 21 21 LYS HG3 H 1 1.55 . . 2 . . . . . . . . 24 1 154 . 1 1 21 21 LYS HD2 H 1 1.65 . . 2 . . . . . . . . 24 1 155 . 1 1 21 21 LYS HD3 H 1 1.73 . . 2 . . . . . . . . 24 1 156 . 1 1 21 21 LYS HE2 H 1 2.96 . . 1 . . . . . . . . 24 1 157 . 1 1 21 21 LYS HE3 H 1 2.96 . . 1 . . . . . . . . 24 1 158 . 1 1 22 22 LEU H H 1 7.9 . . 1 . . . . . . . . 24 1 159 . 1 1 22 22 LEU HA H 1 4.03 . . 1 . . . . . . . . 24 1 160 . 1 1 22 22 LEU HB2 H 1 1.76 . . 1 . . . . . . . . 24 1 161 . 1 1 22 22 LEU HB3 H 1 1.76 . . 1 . . . . . . . . 24 1 162 . 1 1 24 24 GLN H H 1 8.14 . . 1 . . . . . . . . 24 1 163 . 1 1 24 24 GLN HA H 1 3.88 . . 1 . . . . . . . . 24 1 164 . 1 1 24 24 GLN HB2 H 1 2.15 . . 2 . . . . . . . . 24 1 165 . 1 1 24 24 GLN HB3 H 1 2.21 . . 2 . . . . . . . . 24 1 166 . 1 1 24 24 GLN HG2 H 1 2.29 . . 2 . . . . . . . . 24 1 167 . 1 1 24 24 GLN HG3 H 1 2.5 . . 2 . . . . . . . . 24 1 168 . 1 1 25 25 ASP H H 1 8.23 . . 1 . . . . . . . . 24 1 169 . 1 1 25 25 ASP HA H 1 4.38 . . 1 . . . . . . . . 24 1 170 . 1 1 25 25 ASP HB2 H 1 2.93 . . 2 . . . . . . . . 24 1 171 . 1 1 25 25 ASP HB3 H 1 3.2 . . 2 . . . . . . . . 24 1 172 . 1 1 26 26 ILE H H 1 8.39 . . 1 . . . . . . . . 24 1 173 . 1 1 26 26 ILE HA H 1 3.69 . . 1 . . . . . . . . 24 1 174 . 1 1 26 26 ILE HB H 1 2.02 . . 1 . . . . . . . . 24 1 175 . 1 1 26 26 ILE HG12 H 1 1.12 . . 2 . . . . . . . . 24 1 176 . 1 1 26 26 ILE HG13 H 1 1.79 . . 2 . . . . . . . . 24 1 177 . 1 1 26 26 ILE HG21 H 1 .9 . . 1 . . . . . . . . 24 1 178 . 1 1 26 26 ILE HG22 H 1 .9 . . 1 . . . . . . . . 24 1 179 . 1 1 26 26 ILE HG23 H 1 .9 . . 1 . . . . . . . . 24 1 180 . 1 1 26 26 ILE HD11 H 1 .84 . . 1 . . . . . . . . 24 1 181 . 1 1 26 26 ILE HD12 H 1 .84 . . 1 . . . . . . . . 24 1 182 . 1 1 26 26 ILE HD13 H 1 .84 . . 1 . . . . . . . . 24 1 183 . 1 1 27 27 NLE H H 1 8.59 . . 1 . . . . . . . . 24 1 184 . 1 1 27 27 NLE HA H 1 3.99 . . 1 . . . . . . . . 24 1 185 . 1 1 27 27 NLE HB2 H 1 1.83 . . 1 . . . . . . . . 24 1 186 . 1 1 27 27 NLE HB3 H 1 1.83 . . 1 . . . . . . . . 24 1 187 . 1 1 27 27 NLE HG2 H 1 1.55 . . 1 . . . . . . . . 24 1 188 . 1 1 27 27 NLE HG3 H 1 1.55 . . 1 . . . . . . . . 24 1 189 . 1 1 27 27 NLE HD2 H 1 1.3 . . 2 . . . . . . . . 24 1 190 . 1 1 27 27 NLE HD3 H 1 1.2 . . 2 . . . . . . . . 24 1 191 . 1 1 27 27 NLE HE1 H 1 .83 . . 1 . . . . . . . . 24 1 192 . 1 1 27 27 NLE HE2 H 1 .83 . . 1 . . . . . . . . 24 1 193 . 1 1 27 27 NLE HE3 H 1 .83 . . 1 . . . . . . . . 24 1 194 . 1 1 28 28 SER H H 1 7.89 . . 1 . . . . . . . . 24 1 195 . 1 1 28 28 SER HA H 1 4.3 . . 1 . . . . . . . . 24 1 196 . 1 1 28 28 SER HB2 H 1 4.03 . . 1 . . . . . . . . 24 1 197 . 1 1 28 28 SER HB3 H 1 4.03 . . 1 . . . . . . . . 24 1 198 . 1 1 29 29 AAR H H 1 7.55 . . 1 . . . . . . . . 24 1 199 . 1 1 29 29 AAR HA H 1 4.22 . . 1 . . . . . . . . 24 1 200 . 1 1 29 29 AAR HB2 H 1 2.99 . . 2 . . . . . . . . 24 1 201 . 1 1 29 29 AAR HB3 H 1 1.89 . . 2 . . . . . . . . 24 1 202 . 1 1 29 29 AAR HG2 H 1 1.89 . . 2 . . . . . . . . 24 1 203 . 1 1 29 29 AAR HG3 H 1 1.71 . . 2 . . . . . . . . 24 1 204 . 1 1 29 29 AAR HD2 H 1 3.19 . . 1 . . . . . . . . 24 1 205 . 1 1 29 29 AAR HD3 H 1 3.19 . . 1 . . . . . . . . 24 1 206 . 1 1 29 29 AAR HE H 1 7.13 . . 1 . . . . . . . . 24 1 stop_ save_