data_5653 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5653 _Entry.Title ; The solution structure of molt-inhibiting hormone from the kuruma prawn Marsupenaeus japonicus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-01-09 _Entry.Accession_date 2003-01-09 _Entry.Last_release_date 2003-02-25 _Entry.Original_release_date 2003-02-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hidekazu Katayama . . . 5653 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5653 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 528 5653 '13C chemical shifts' 343 5653 '15N chemical shifts' 93 5653 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 1 . . 2003-02-25 2003-01-09 original author . 5653 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5653 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The solution structure of molt-inhibiting hormone from the kuruma prawn Marsupenaeus japonicus ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Hidekazu Katayama . . . 5653 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'molt-inhibiting hormone' 5653 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 5653 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8801521 _Citation.Full_citation ; Yang WJ, Aida K, Terauchi A, Sonobe H, Nagasawa H. Amino acid sequence of a peptide with molt-inhibiting activity from the kuruma prawn Penaeus japonicus. Peptides. 1996;17(2):197-202. ; _Citation.Title 'Amino acid sequence of a peptide with molt-inhibiting activity from the kuruma prawn Penaeus japonicus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Peptides _Citation.Journal_name_full Peptides _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0196-9781 _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 197 _Citation.Page_last 202 _Citation.Year 1996 _Citation.Details ; Six major peptides (Pej-SGP-I-VI) that belong to the CHH family have been isolated from the sinus gland extracts of the kuruma prawn Penaeus japonicus. By in vitro assay using the Y-organ of the crayfish Procambarus clarkii, Pej-SGP-IV was found to be active in inhibiting ecdysteroid synthesis. We determined the complete amino acid sequence. Pej-SGP-IV consists of 77 amino acid residues, with both free aimno- and carboxyl-termini. The sequence of Pej-SGP-IV shows considerable similarity to that of MIH of the shore crab Carcinus maenas and less similarity to Pej-SGP-III, whose sequence has been previously determined. ; 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 'W J' Yang W. J. . 5653 2 2 K Aida K. . . 5653 2 3 A Terauchi A. . . 5653 2 4 H Sonobe H. . . 5653 2 5 H Nagasawa H. . . 5653 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MIH _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MIH _Assembly.Entry_ID 5653 _Assembly.ID 1 _Assembly.Name MIH _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 5653 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 'MIH monomer' 1 $MIH . . . native . . . . . 5653 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 8 8 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . 5653 1 2 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 5653 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . 5653 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1J0T . . . . . . 5653 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MIH system 5653 1 MIH abbreviation 5653 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'molt-inhibiting hormone' 5653 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MIH _Entity.Sf_category entity _Entity.Sf_framecode MIH _Entity.Entry_ID 5653 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'molt-inhibiting hormone' _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 ; ASFIDNTCRGVMGNRDIYKK VVRVCEDCTNIFRLPGLDGM CRNRCFYNEWFLICLKAANR EDEIEKFRVWISILNAGQ ; _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9134 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . DBJ BAA20432 . 'Pej-SGP-IV [Marsupenaeus japonicus]' . . . . . 100.00 105 100.00 100.00 4.25e-39 . . . . 5653 1 . . SWISS-PROT P55847 . 'Molt-inhibiting hormone precursor (MIH) (PeJ-SGP-IV)' . . . . . 100.00 105 100.00 100.00 4.25e-39 . . . . 5653 1 . . BMRB 5633 . 'MOLT-INHIBITING HORMONE' . . . . . 100.00 78 100.00 100.00 2.73e-38 . . . . 5653 1 . . PDB 1J0T . 'The Solution Structure Of Molt-Inhibiting Hormone From The Kuruma Prawn' . . . . . 100.00 78 100.00 100.00 2.73e-38 . . . . 5653 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'molt-inhibiting hormone' common 5653 1 MIH abbreviation 5653 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 . ALA . 5653 1 2 . SER . 5653 1 3 . PHE . 5653 1 4 . ILE . 5653 1 5 . ASP . 5653 1 6 . ASN . 5653 1 7 . THR . 5653 1 8 . CYS . 5653 1 9 . ARG . 5653 1 10 . GLY . 5653 1 11 . VAL . 5653 1 12 . MET . 5653 1 13 . GLY . 5653 1 14 . ASN . 5653 1 15 . ARG . 5653 1 16 . ASP . 5653 1 17 . ILE . 5653 1 18 . TYR . 5653 1 19 . LYS . 5653 1 20 . LYS . 5653 1 21 . VAL . 5653 1 22 . VAL . 5653 1 23 . ARG . 5653 1 24 . VAL . 5653 1 25 . CYS . 5653 1 26 . GLU . 5653 1 27 . ASP . 5653 1 28 . CYS . 5653 1 29 . THR . 5653 1 30 . ASN . 5653 1 31 . ILE . 5653 1 32 . PHE . 5653 1 33 . ARG . 5653 1 34 . LEU . 5653 1 35 . PRO . 5653 1 36 . GLY . 5653 1 37 . LEU . 5653 1 38 . ASP . 5653 1 39 . GLY . 5653 1 40 . MET . 5653 1 41 . CYS . 5653 1 42 . ARG . 5653 1 43 . ASN . 5653 1 44 . ARG . 5653 1 45 . CYS . 5653 1 46 . PHE . 5653 1 47 . TYR . 5653 1 48 . ASN . 5653 1 49 . GLU . 5653 1 50 . TRP . 5653 1 51 . PHE . 5653 1 52 . LEU . 5653 1 53 . ILE . 5653 1 54 . CYS . 5653 1 55 . LEU . 5653 1 56 . LYS . 5653 1 57 . ALA . 5653 1 58 . ALA . 5653 1 59 . ASN . 5653 1 60 . ARG . 5653 1 61 . GLU . 5653 1 62 . ASP . 5653 1 63 . GLU . 5653 1 64 . ILE . 5653 1 65 . GLU . 5653 1 66 . LYS . 5653 1 67 . PHE . 5653 1 68 . ARG . 5653 1 69 . VAL . 5653 1 70 . TRP . 5653 1 71 . ILE . 5653 1 72 . SER . 5653 1 73 . ILE . 5653 1 74 . LEU . 5653 1 75 . ASN . 5653 1 76 . ALA . 5653 1 77 . GLY . 5653 1 78 . GLN . 5653 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 . ALA 1 1 5653 1 . SER 2 2 5653 1 . PHE 3 3 5653 1 . ILE 4 4 5653 1 . ASP 5 5 5653 1 . ASN 6 6 5653 1 . THR 7 7 5653 1 . CYS 8 8 5653 1 . ARG 9 9 5653 1 . GLY 10 10 5653 1 . VAL 11 11 5653 1 . MET 12 12 5653 1 . GLY 13 13 5653 1 . ASN 14 14 5653 1 . ARG 15 15 5653 1 . ASP 16 16 5653 1 . ILE 17 17 5653 1 . TYR 18 18 5653 1 . LYS 19 19 5653 1 . LYS 20 20 5653 1 . VAL 21 21 5653 1 . VAL 22 22 5653 1 . ARG 23 23 5653 1 . VAL 24 24 5653 1 . CYS 25 25 5653 1 . GLU 26 26 5653 1 . ASP 27 27 5653 1 . CYS 28 28 5653 1 . THR 29 29 5653 1 . ASN 30 30 5653 1 . ILE 31 31 5653 1 . PHE 32 32 5653 1 . ARG 33 33 5653 1 . LEU 34 34 5653 1 . PRO 35 35 5653 1 . GLY 36 36 5653 1 . LEU 37 37 5653 1 . ASP 38 38 5653 1 . GLY 39 39 5653 1 . MET 40 40 5653 1 . CYS 41 41 5653 1 . ARG 42 42 5653 1 . ASN 43 43 5653 1 . ARG 44 44 5653 1 . CYS 45 45 5653 1 . PHE 46 46 5653 1 . TYR 47 47 5653 1 . ASN 48 48 5653 1 . GLU 49 49 5653 1 . TRP 50 50 5653 1 . PHE 51 51 5653 1 . LEU 52 52 5653 1 . ILE 53 53 5653 1 . CYS 54 54 5653 1 . LEU 55 55 5653 1 . LYS 56 56 5653 1 . ALA 57 57 5653 1 . ALA 58 58 5653 1 . ASN 59 59 5653 1 . ARG 60 60 5653 1 . GLU 61 61 5653 1 . ASP 62 62 5653 1 . GLU 63 63 5653 1 . ILE 64 64 5653 1 . GLU 65 65 5653 1 . LYS 66 66 5653 1 . PHE 67 67 5653 1 . ARG 68 68 5653 1 . VAL 69 69 5653 1 . TRP 70 70 5653 1 . ILE 71 71 5653 1 . SER 72 72 5653 1 . ILE 73 73 5653 1 . LEU 74 74 5653 1 . ASN 75 75 5653 1 . ALA 76 76 5653 1 . GLY 77 77 5653 1 . GLN 78 78 5653 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 5653 _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 $MIH . 27405 . . 'Marsupenaeus japonicus' 'kuruma prawn' . . Eukaryota Metazoa Marsupenaeus japonicus . . . . 'sinus gland' . . . . . . . . . . . Pej-SGP-IV . . . . 5653 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 5653 _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 $MIH . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET28a(+) . . . . . . 5653 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5653 _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 'molt-inhibiting hormone' '[U-15N; U-13C]' . . 1 $MIH . . . 1.5 2.0 mM . . . . 5653 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5653 _Sample.ID 2 _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 'molt-inhibiting hormone' [U-15N] . . 1 $MIH . . . 1.5 2.0 mM . . . . 5653 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5653 _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 7.4 0.2 n/a 5653 1 temperature 298 1 K 5653 1 'ionic strength' 0 0.001 M 5653 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5653 _Software.ID 1 _Software.Name nmrPipe _Software.Version 1.7 _Software.Details . save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 5653 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.76 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 5653 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5653 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5653 _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 NMR_spectrometer Varian INOVA . 500 . . . 5653 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 5653 _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 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 2 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 3 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 5 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 6 (HCA)CO(CA)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 7 C(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 8 H(CCO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 9 HCCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 10 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 11 '13C-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 12 '15N-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5653 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name (HCA)CO(CA)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name H(CCO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HCCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '13C-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5653 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '15N-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5653 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5653 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5653 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5653 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5653 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 5653 1 . . 2 $sample_2 . 5653 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 ALA C C 13 173.829 0.055 . . . . . . . . . . 5653 1 2 . 1 1 1 1 ALA CA C 13 52.042 0.272 . . . . . . . . . . 5653 1 3 . 1 1 1 1 ALA CB C 13 19.631 0.225 . . . . . . . . . . 5653 1 4 . 1 1 1 1 ALA HA H 1 4.362 0.016 . . . . . . . . . . 5653 1 5 . 1 1 1 1 ALA HB1 H 1 1.742 0.008 . . . . . . . . . . 5653 1 6 . 1 1 1 1 ALA HB2 H 1 1.742 0.008 . . . . . . . . . . 5653 1 7 . 1 1 1 1 ALA HB3 H 1 1.742 0.008 . . . . . . . . . . 5653 1 8 . 1 1 2 2 SER C C 13 174.025 0.003 . . . . . . . . . . 5653 1 9 . 1 1 2 2 SER CA C 13 58.077 0.182 . . . . . . . . . . 5653 1 10 . 1 1 2 2 SER CB C 13 64.447 0.161 . . . . . . . . . . 5653 1 11 . 1 1 2 2 SER HA H 1 4.777 0.019 . . . . . . . . . . 5653 1 12 . 1 1 2 2 SER H H 1 8.767 0.003 . . . . . . . . . . 5653 1 13 . 1 1 2 2 SER N N 15 115.508 0.116 . . . . . . . . . . 5653 1 14 . 1 1 2 2 SER HB2 H 1 4.051 0.013 . . . . . . . . . . 5653 1 15 . 1 1 3 3 PHE C C 13 175.642 0.015 . . . . . . . . . . 5653 1 16 . 1 1 3 3 PHE CA C 13 58.216 0.182 . . . . . . . . . . 5653 1 17 . 1 1 3 3 PHE CB C 13 39.741 0.239 . . . . . . . . . . 5653 1 18 . 1 1 3 3 PHE CD1 C 13 131.815 0.031 . . . . . . . . . . 5653 1 19 . 1 1 3 3 PHE CE1 C 13 131.706 0.021 . . . . . . . . . . 5653 1 20 . 1 1 3 3 PHE HA H 1 4.895 0.018 . . . . . . . . . . 5653 1 21 . 1 1 3 3 PHE HB2 H 1 3.321 0.014 . . . . . . . . . . 5653 1 22 . 1 1 3 3 PHE HB3 H 1 3.408 0.022 . . . . . . . . . . 5653 1 23 . 1 1 3 3 PHE H H 1 8.461 0.008 . . . . . . . . . . 5653 1 24 . 1 1 3 3 PHE N N 15 121.525 0.125 . . . . . . . . . . 5653 1 25 . 1 1 3 3 PHE HD1 H 1 7.531 0.007 . . . . . . . . . . 5653 1 26 . 1 1 3 3 PHE HE1 H 1 7.628 0.008 . . . . . . . . . . 5653 1 27 . 1 1 4 4 ILE C C 13 175.498 0.010 . . . . . . . . . . 5653 1 28 . 1 1 4 4 ILE CA C 13 61.123 0.191 . . . . . . . . . . 5653 1 29 . 1 1 4 4 ILE CB C 13 39.154 0.188 . . . . . . . . . . 5653 1 30 . 1 1 4 4 ILE CD1 C 13 13.332 0.188 . . . . . . . . . . 5653 1 31 . 1 1 4 4 ILE CG1 C 13 27.549 0.159 . . . . . . . . . . 5653 1 32 . 1 1 4 4 ILE CG2 C 13 17.817 0.191 . . . . . . . . . . 5653 1 33 . 1 1 4 4 ILE HA H 1 4.352 0.018 . . . . . . . . . . 5653 1 34 . 1 1 4 4 ILE HB H 1 2.029 0.013 . . . . . . . . . . 5653 1 35 . 1 1 4 4 ILE HG12 H 1 1.347 0.018 . . . . . . . . . . 5653 1 36 . 1 1 4 4 ILE HG13 H 1 1.655 0.014 . . . . . . . . . . 5653 1 37 . 1 1 4 4 ILE H H 1 8.085 0.013 . . . . . . . . . . 5653 1 38 . 1 1 4 4 ILE N N 15 120.379 0.252 . . . . . . . . . . 5653 1 39 . 1 1 4 4 ILE HD11 H 1 1.087 0.006 . . . . . . . . . . 5653 1 40 . 1 1 4 4 ILE HD12 H 1 1.087 0.006 . . . . . . . . . . 5653 1 41 . 1 1 4 4 ILE HD13 H 1 1.087 0.006 . . . . . . . . . . 5653 1 42 . 1 1 4 4 ILE HG21 H 1 1.075 0.011 . . . . . . . . . . 5653 1 43 . 1 1 4 4 ILE HG22 H 1 1.075 0.011 . . . . . . . . . . 5653 1 44 . 1 1 4 4 ILE HG23 H 1 1.075 0.011 . . . . . . . . . . 5653 1 45 . 1 1 5 5 ASP C C 13 176.012 0.015 . . . . . . . . . . 5653 1 46 . 1 1 5 5 ASP CA C 13 54.345 0.217 . . . . . . . . . . 5653 1 47 . 1 1 5 5 ASP CB C 13 41.652 0.182 . . . . . . . . . . 5653 1 48 . 1 1 5 5 ASP HA H 1 4.847 0.020 . . . . . . . . . . 5653 1 49 . 1 1 5 5 ASP HB2 H 1 2.938 0.007 . . . . . . . . . . 5653 1 50 . 1 1 5 5 ASP HB3 H 1 2.990 0.009 . . . . . . . . . . 5653 1 51 . 1 1 5 5 ASP H H 1 8.258 0.010 . . . . . . . . . . 5653 1 52 . 1 1 5 5 ASP N N 15 123.752 0.101 . . . . . . . . . . 5653 1 53 . 1 1 6 6 ASN C C 13 175.444 0.066 . . . . . . . . . . 5653 1 54 . 1 1 6 6 ASN CA C 13 53.358 0.175 . . . . . . . . . . 5653 1 55 . 1 1 6 6 ASN CB C 13 39.565 0.191 . . . . . . . . . . 5653 1 56 . 1 1 6 6 ASN CG C 13 177.441 0.064 . . . . . . . . . . 5653 1 57 . 1 1 6 6 ASN HA H 1 5.053 0.018 . . . . . . . . . . 5653 1 58 . 1 1 6 6 ASN HB2 H 1 3.055 0.020 . . . . . . . . . . 5653 1 59 . 1 1 6 6 ASN HB3 H 1 3.165 0.018 . . . . . . . . . . 5653 1 60 . 1 1 6 6 ASN HD21 H 1 6.846 0.012 . . . . . . . . . . 5653 1 61 . 1 1 6 6 ASN HD22 H 1 7.692 0.006 . . . . . . . . . . 5653 1 62 . 1 1 6 6 ASN H H 1 8.488 0.013 . . . . . . . . . . 5653 1 63 . 1 1 6 6 ASN N N 15 120.038 0.072 . . . . . . . . . . 5653 1 64 . 1 1 6 6 ASN ND2 N 15 111.422 0.212 . . . . . . . . . . 5653 1 65 . 1 1 7 7 THR C C 13 175.199 0.000 . . . . . . . . . . 5653 1 66 . 1 1 7 7 THR CA C 13 62.689 0.166 . . . . . . . . . . 5653 1 67 . 1 1 7 7 THR CB C 13 69.481 0.143 . . . . . . . . . . 5653 1 68 . 1 1 7 7 THR CG2 C 13 21.965 0.150 . . . . . . . . . . 5653 1 69 . 1 1 7 7 THR HA H 1 4.577 0.026 . . . . . . . . . . 5653 1 70 . 1 1 7 7 THR HB H 1 4.571 0.016 . . . . . . . . . . 5653 1 71 . 1 1 7 7 THR H H 1 8.615 0.013 . . . . . . . . . . 5653 1 72 . 1 1 7 7 THR N N 15 112.785 0.096 . . . . . . . . . . 5653 1 73 . 1 1 7 7 THR HG21 H 1 1.480 0.013 . . . . . . . . . . 5653 1 74 . 1 1 7 7 THR HG22 H 1 1.480 0.013 . . . . . . . . . . 5653 1 75 . 1 1 7 7 THR HG23 H 1 1.480 0.013 . . . . . . . . . . 5653 1 76 . 1 1 8 8 CYS C C 13 175.999 0.067 . . . . . . . . . . 5653 1 77 . 1 1 8 8 CYS CA C 13 54.055 0.267 . . . . . . . . . . 5653 1 78 . 1 1 8 8 CYS CB C 13 41.551 0.133 . . . . . . . . . . 5653 1 79 . 1 1 8 8 CYS HA H 1 5.083 0.019 . . . . . . . . . . 5653 1 80 . 1 1 8 8 CYS HB2 H 1 3.253 0.014 . . . . . . . . . . 5653 1 81 . 1 1 8 8 CYS HB3 H 1 3.631 0.013 . . . . . . . . . . 5653 1 82 . 1 1 8 8 CYS H H 1 8.458 0.013 . . . . . . . . . . 5653 1 83 . 1 1 8 8 CYS N N 15 120.617 0.097 . . . . . . . . . . 5653 1 84 . 1 1 9 9 ARG C C 13 177.398 0.015 . . . . . . . . . . 5653 1 85 . 1 1 9 9 ARG CA C 13 58.402 0.187 . . . . . . . . . . 5653 1 86 . 1 1 9 9 ARG CB C 13 30.834 0.083 . . . . . . . . . . 5653 1 87 . 1 1 9 9 ARG CD C 13 43.555 0.180 . . . . . . . . . . 5653 1 88 . 1 1 9 9 ARG CG C 13 27.762 0.143 . . . . . . . . . . 5653 1 89 . 1 1 9 9 ARG HA H 1 4.452 0.019 . . . . . . . . . . 5653 1 90 . 1 1 9 9 ARG HB2 H 1 1.998 0.014 . . . . . . . . . . 5653 1 91 . 1 1 9 9 ARG HB3 H 1 2.131 0.005 . . . . . . . . . . 5653 1 92 . 1 1 9 9 ARG HE H 1 7.512 0.027 . . . . . . . . . . 5653 1 93 . 1 1 9 9 ARG HG2 H 1 1.983 0.057 . . . . . . . . . . 5653 1 94 . 1 1 9 9 ARG HG3 H 1 2.046 0.069 . . . . . . . . . . 5653 1 95 . 1 1 9 9 ARG H H 1 9.124 0.008 . . . . . . . . . . 5653 1 96 . 1 1 9 9 ARG N N 15 124.616 0.113 . . . . . . . . . . 5653 1 97 . 1 1 9 9 ARG NE N 15 120.136 0.027 . . . . . . . . . . 5653 1 98 . 1 1 9 9 ARG HD2 H 1 3.492 0.024 . . . . . . . . . . 5653 1 99 . 1 1 10 10 GLY C C 13 174.923 0.000 . . . . . . . . . . 5653 1 100 . 1 1 10 10 GLY CA C 13 45.674 0.174 . . . . . . . . . . 5653 1 101 . 1 1 10 10 GLY HA2 H 1 4.095 0.032 . . . . . . . . . . 5653 1 102 . 1 1 10 10 GLY HA3 H 1 4.824 0.018 . . . . . . . . . . 5653 1 103 . 1 1 10 10 GLY H H 1 8.979 0.012 . . . . . . . . . . 5653 1 104 . 1 1 10 10 GLY N N 15 107.784 0.097 . . . . . . . . . . 5653 1 105 . 1 1 11 11 VAL C C 13 176.413 0.015 . . . . . . . . . . 5653 1 106 . 1 1 11 11 VAL CA C 13 64.886 0.162 . . . . . . . . . . 5653 1 107 . 1 1 11 11 VAL CB C 13 32.590 0.206 . . . . . . . . . . 5653 1 108 . 1 1 11 11 VAL CG1 C 13 20.387 0.186 . . . . . . . . . . 5653 1 109 . 1 1 11 11 VAL CG2 C 13 22.870 0.137 . . . . . . . . . . 5653 1 110 . 1 1 11 11 VAL HA H 1 4.015 0.015 . . . . . . . . . . 5653 1 111 . 1 1 11 11 VAL HB H 1 2.273 0.013 . . . . . . . . . . 5653 1 112 . 1 1 11 11 VAL H H 1 7.460 0.024 . . . . . . . . . . 5653 1 113 . 1 1 11 11 VAL N N 15 118.151 0.091 . . . . . . . . . . 5653 1 114 . 1 1 11 11 VAL HG11 H 1 1.120 0.002 . . . . . . . . . . 5653 1 115 . 1 1 11 11 VAL HG12 H 1 1.120 0.002 . . . . . . . . . . 5653 1 116 . 1 1 11 11 VAL HG13 H 1 1.120 0.002 . . . . . . . . . . 5653 1 117 . 1 1 11 11 VAL HG21 H 1 1.078 0.002 . . . . . . . . . . 5653 1 118 . 1 1 11 11 VAL HG22 H 1 1.078 0.002 . . . . . . . . . . 5653 1 119 . 1 1 11 11 VAL HG23 H 1 1.078 0.002 . . . . . . . . . . 5653 1 120 . 1 1 12 12 MET C C 13 177.746 0.003 . . . . . . . . . . 5653 1 121 . 1 1 12 12 MET CA C 13 57.782 0.205 . . . . . . . . . . 5653 1 122 . 1 1 12 12 MET CB C 13 31.397 0.198 . . . . . . . . . . 5653 1 123 . 1 1 12 12 MET CG C 13 32.485 0.164 . . . . . . . . . . 5653 1 124 . 1 1 12 12 MET HA H 1 4.433 0.017 . . . . . . . . . . 5653 1 125 . 1 1 12 12 MET HG2 H 1 2.832 0.009 . . . . . . . . . . 5653 1 126 . 1 1 12 12 MET HG3 H 1 2.883 0.021 . . . . . . . . . . 5653 1 127 . 1 1 12 12 MET H H 1 8.558 0.011 . . . . . . . . . . 5653 1 128 . 1 1 12 12 MET N N 15 120.491 0.105 . . . . . . . . . . 5653 1 129 . 1 1 12 12 MET HB2 H 1 2.312 0.006 . . . . . . . . . . 5653 1 130 . 1 1 12 12 MET HE1 H 1 1.105 0.012 . . . . . . . . . . 5653 1 131 . 1 1 12 12 MET HE2 H 1 1.105 0.012 . . . . . . . . . . 5653 1 132 . 1 1 12 12 MET HE3 H 1 1.105 0.012 . . . . . . . . . . 5653 1 133 . 1 1 13 13 GLY C C 13 179.425 0.005 . . . . . . . . . . 5653 1 134 . 1 1 13 13 GLY CA C 13 45.641 0.172 . . . . . . . . . . 5653 1 135 . 1 1 13 13 GLY H H 1 8.552 0.010 . . . . . . . . . . 5653 1 136 . 1 1 13 13 GLY N N 15 109.707 0.134 . . . . . . . . . . 5653 1 137 . 1 1 13 13 GLY HA2 H 1 4.239 0.018 . . . . . . . . . . 5653 1 138 . 1 1 14 14 ASN C C 13 176.279 0.058 . . . . . . . . . . 5653 1 139 . 1 1 14 14 ASN CA C 13 52.948 0.174 . . . . . . . . . . 5653 1 140 . 1 1 14 14 ASN CB C 13 40.114 0.175 . . . . . . . . . . 5653 1 141 . 1 1 14 14 ASN HA H 1 5.614 0.015 . . . . . . . . . . 5653 1 142 . 1 1 14 14 ASN HB2 H 1 2.814 0.019 . . . . . . . . . . 5653 1 143 . 1 1 14 14 ASN HB3 H 1 3.029 0.016 . . . . . . . . . . 5653 1 144 . 1 1 14 14 ASN HD21 H 1 6.836 0.004 . . . . . . . . . . 5653 1 145 . 1 1 14 14 ASN HD22 H 1 8.126 0.002 . . . . . . . . . . 5653 1 146 . 1 1 14 14 ASN H H 1 8.330 0.008 . . . . . . . . . . 5653 1 147 . 1 1 14 14 ASN N N 15 119.088 0.117 . . . . . . . . . . 5653 1 148 . 1 1 14 14 ASN ND2 N 15 114.959 0.113 . . . . . . . . . . 5653 1 149 . 1 1 15 15 ARG C C 13 178.063 0.013 . . . . . . . . . . 5653 1 150 . 1 1 15 15 ARG CA C 13 60.239 0.171 . . . . . . . . . . 5653 1 151 . 1 1 15 15 ARG CB C 13 30.306 0.166 . . . . . . . . . . 5653 1 152 . 1 1 15 15 ARG CD C 13 43.338 0.047 . . . . . . . . . . 5653 1 153 . 1 1 15 15 ARG CG C 13 27.833 0.000 . . . . . . . . . . 5653 1 154 . 1 1 15 15 ARG HA H 1 4.192 0.012 . . . . . . . . . . 5653 1 155 . 1 1 15 15 ARG HB2 H 1 2.111 0.025 . . . . . . . . . . 5653 1 156 . 1 1 15 15 ARG HB3 H 1 2.185 0.016 . . . . . . . . . . 5653 1 157 . 1 1 15 15 ARG H H 1 8.535 0.009 . . . . . . . . . . 5653 1 158 . 1 1 15 15 ARG N N 15 121.464 0.101 . . . . . . . . . . 5653 1 159 . 1 1 15 15 ARG HD2 H 1 3.460 0.014 . . . . . . . . . . 5653 1 160 . 1 1 15 15 ARG HG2 H 1 1.863 0.022 . . . . . . . . . . 5653 1 161 . 1 1 16 16 ASP C C 13 178.960 0.022 . . . . . . . . . . 5653 1 162 . 1 1 16 16 ASP CA C 13 57.638 0.192 . . . . . . . . . . 5653 1 163 . 1 1 16 16 ASP CB C 13 40.197 0.192 . . . . . . . . . . 5653 1 164 . 1 1 16 16 ASP HA H 1 4.580 0.018 . . . . . . . . . . 5653 1 165 . 1 1 16 16 ASP H H 1 8.721 0.011 . . . . . . . . . . 5653 1 166 . 1 1 16 16 ASP N N 15 118.005 0.093 . . . . . . . . . . 5653 1 167 . 1 1 16 16 ASP HB2 H 1 2.868 0.047 . . . . . . . . . . 5653 1 168 . 1 1 17 17 ILE C C 13 177.562 0.023 . . . . . . . . . . 5653 1 169 . 1 1 17 17 ILE CA C 13 64.780 0.194 . . . . . . . . . . 5653 1 170 . 1 1 17 17 ILE CB C 13 37.844 0.195 . . . . . . . . . . 5653 1 171 . 1 1 17 17 ILE CD1 C 13 12.998 0.240 . . . . . . . . . . 5653 1 172 . 1 1 17 17 ILE CG1 C 13 28.601 0.149 . . . . . . . . . . 5653 1 173 . 1 1 17 17 ILE CG2 C 13 17.650 0.153 . . . . . . . . . . 5653 1 174 . 1 1 17 17 ILE HA H 1 3.253 0.017 . . . . . . . . . . 5653 1 175 . 1 1 17 17 ILE HB H 1 1.820 0.013 . . . . . . . . . . 5653 1 176 . 1 1 17 17 ILE HG12 H 1 0.648 0.008 . . . . . . . . . . 5653 1 177 . 1 1 17 17 ILE HG13 H 1 1.663 0.019 . . . . . . . . . . 5653 1 178 . 1 1 17 17 ILE H H 1 7.535 0.017 . . . . . . . . . . 5653 1 179 . 1 1 17 17 ILE N N 15 119.085 0.089 . . . . . . . . . . 5653 1 180 . 1 1 17 17 ILE HD11 H 1 0.941 0.019 . . . . . . . . . . 5653 1 181 . 1 1 17 17 ILE HD12 H 1 0.941 0.019 . . . . . . . . . . 5653 1 182 . 1 1 17 17 ILE HD13 H 1 0.941 0.019 . . . . . . . . . . 5653 1 183 . 1 1 17 17 ILE HG21 H 1 0.649 0.012 . . . . . . . . . . 5653 1 184 . 1 1 17 17 ILE HG22 H 1 0.649 0.012 . . . . . . . . . . 5653 1 185 . 1 1 17 17 ILE HG23 H 1 0.649 0.012 . . . . . . . . . . 5653 1 186 . 1 1 18 18 TYR C C 13 176.683 0.014 . . . . . . . . . . 5653 1 187 . 1 1 18 18 TYR CA C 13 63.048 0.168 . . . . . . . . . . 5653 1 188 . 1 1 18 18 TYR CB C 13 38.405 0.138 . . . . . . . . . . 5653 1 189 . 1 1 18 18 TYR CD1 C 13 132.939 0.038 . . . . . . . . . . 5653 1 190 . 1 1 18 18 TYR CE1 C 13 118.279 0.024 . . . . . . . . . . 5653 1 191 . 1 1 18 18 TYR HA H 1 4.094 0.017 . . . . . . . . . . 5653 1 192 . 1 1 18 18 TYR HB2 H 1 3.232 0.013 . . . . . . . . . . 5653 1 193 . 1 1 18 18 TYR HB3 H 1 3.505 0.019 . . . . . . . . . . 5653 1 194 . 1 1 18 18 TYR H H 1 8.394 0.019 . . . . . . . . . . 5653 1 195 . 1 1 18 18 TYR N N 15 120.222 0.093 . . . . . . . . . . 5653 1 196 . 1 1 18 18 TYR HD1 H 1 7.340 0.005 . . . . . . . . . . 5653 1 197 . 1 1 18 18 TYR HE1 H 1 7.256 0.005 . . . . . . . . . . 5653 1 198 . 1 1 19 19 LYS C C 13 179.147 0.017 . . . . . . . . . . 5653 1 199 . 1 1 19 19 LYS CA C 13 59.721 0.191 . . . . . . . . . . 5653 1 200 . 1 1 19 19 LYS CB C 13 32.642 0.201 . . . . . . . . . . 5653 1 201 . 1 1 19 19 LYS CD C 13 29.497 0.174 . . . . . . . . . . 5653 1 202 . 1 1 19 19 LYS CE C 13 41.991 0.174 . . . . . . . . . . 5653 1 203 . 1 1 19 19 LYS CG C 13 25.634 0.157 . . . . . . . . . . 5653 1 204 . 1 1 19 19 LYS HA H 1 4.139 0.019 . . . . . . . . . . 5653 1 205 . 1 1 19 19 LYS HB2 H 1 2.159 0.005 . . . . . . . . . . 5653 1 206 . 1 1 19 19 LYS HB3 H 1 2.204 0.013 . . . . . . . . . . 5653 1 207 . 1 1 19 19 LYS HG2 H 1 1.795 0.008 . . . . . . . . . . 5653 1 208 . 1 1 19 19 LYS HG3 H 1 2.002 0.014 . . . . . . . . . . 5653 1 209 . 1 1 19 19 LYS H H 1 8.310 0.019 . . . . . . . . . . 5653 1 210 . 1 1 19 19 LYS N N 15 116.216 0.125 . . . . . . . . . . 5653 1 211 . 1 1 19 19 LYS HD2 H 1 2.001 0.012 . . . . . . . . . . 5653 1 212 . 1 1 19 19 LYS HE2 H 1 3.230 0.019 . . . . . . . . . . 5653 1 213 . 1 1 20 20 LYS C C 13 178.560 0.023 . . . . . . . . . . 5653 1 214 . 1 1 20 20 LYS CA C 13 59.403 0.218 . . . . . . . . . . 5653 1 215 . 1 1 20 20 LYS CB C 13 33.057 0.179 . . . . . . . . . . 5653 1 216 . 1 1 20 20 LYS CD C 13 29.369 0.153 . . . . . . . . . . 5653 1 217 . 1 1 20 20 LYS CE C 13 42.035 0.152 . . . . . . . . . . 5653 1 218 . 1 1 20 20 LYS CG C 13 25.816 0.110 . . . . . . . . . . 5653 1 219 . 1 1 20 20 LYS HA H 1 4.259 0.023 . . . . . . . . . . 5653 1 220 . 1 1 20 20 LYS HB2 H 1 1.760 0.021 . . . . . . . . . . 5653 1 221 . 1 1 20 20 LYS HB3 H 1 1.964 0.010 . . . . . . . . . . 5653 1 222 . 1 1 20 20 LYS HD2 H 1 1.389 0.011 . . . . . . . . . . 5653 1 223 . 1 1 20 20 LYS HD3 H 1 1.712 0.010 . . . . . . . . . . 5653 1 224 . 1 1 20 20 LYS HE2 H 1 2.934 0.009 . . . . . . . . . . 5653 1 225 . 1 1 20 20 LYS HE3 H 1 2.989 0.013 . . . . . . . . . . 5653 1 226 . 1 1 20 20 LYS HG2 H 1 1.567 0.009 . . . . . . . . . . 5653 1 227 . 1 1 20 20 LYS HG3 H 1 1.708 0.008 . . . . . . . . . . 5653 1 228 . 1 1 20 20 LYS H H 1 7.418 0.022 . . . . . . . . . . 5653 1 229 . 1 1 20 20 LYS N N 15 117.957 0.078 . . . . . . . . . . 5653 1 230 . 1 1 21 21 VAL C C 13 178.039 0.011 . . . . . . . . . . 5653 1 231 . 1 1 21 21 VAL CA C 13 66.567 0.178 . . . . . . . . . . 5653 1 232 . 1 1 21 21 VAL CB C 13 32.289 0.183 . . . . . . . . . . 5653 1 233 . 1 1 21 21 VAL CG1 C 13 21.438 0.174 . . . . . . . . . . 5653 1 234 . 1 1 21 21 VAL CG2 C 13 24.292 0.171 . . . . . . . . . . 5653 1 235 . 1 1 21 21 VAL HA H 1 4.212 0.017 . . . . . . . . . . 5653 1 236 . 1 1 21 21 VAL HB H 1 1.631 0.011 . . . . . . . . . . 5653 1 237 . 1 1 21 21 VAL H H 1 8.109 0.018 . . . . . . . . . . 5653 1 238 . 1 1 21 21 VAL N N 15 119.617 0.093 . . . . . . . . . . 5653 1 239 . 1 1 21 21 VAL HG11 H 1 0.023 0.011 . . . . . . . . . . 5653 1 240 . 1 1 21 21 VAL HG12 H 1 0.023 0.011 . . . . . . . . . . 5653 1 241 . 1 1 21 21 VAL HG13 H 1 0.023 0.011 . . . . . . . . . . 5653 1 242 . 1 1 21 21 VAL HG21 H 1 1.249 0.014 . . . . . . . . . . 5653 1 243 . 1 1 21 21 VAL HG22 H 1 1.249 0.014 . . . . . . . . . . 5653 1 244 . 1 1 21 21 VAL HG23 H 1 1.249 0.014 . . . . . . . . . . 5653 1 245 . 1 1 22 22 VAL C C 13 177.885 0.019 . . . . . . . . . . 5653 1 246 . 1 1 22 22 VAL CA C 13 65.542 0.171 . . . . . . . . . . 5653 1 247 . 1 1 22 22 VAL CB C 13 31.438 0.186 . . . . . . . . . . 5653 1 248 . 1 1 22 22 VAL CG1 C 13 20.892 0.069 . . . . . . . . . . 5653 1 249 . 1 1 22 22 VAL CG2 C 13 23.867 0.161 . . . . . . . . . . 5653 1 250 . 1 1 22 22 VAL HA H 1 3.934 0.017 . . . . . . . . . . 5653 1 251 . 1 1 22 22 VAL HB H 1 1.915 0.013 . . . . . . . . . . 5653 1 252 . 1 1 22 22 VAL H H 1 8.834 0.013 . . . . . . . . . . 5653 1 253 . 1 1 22 22 VAL N N 15 118.767 0.099 . . . . . . . . . . 5653 1 254 . 1 1 22 22 VAL HG11 H 1 1.232 0.011 . . . . . . . . . . 5653 1 255 . 1 1 22 22 VAL HG12 H 1 1.232 0.011 . . . . . . . . . . 5653 1 256 . 1 1 22 22 VAL HG13 H 1 1.232 0.011 . . . . . . . . . . 5653 1 257 . 1 1 22 22 VAL HG21 H 1 1.382 0.014 . . . . . . . . . . 5653 1 258 . 1 1 22 22 VAL HG22 H 1 1.382 0.014 . . . . . . . . . . 5653 1 259 . 1 1 22 22 VAL HG23 H 1 1.382 0.014 . . . . . . . . . . 5653 1 260 . 1 1 23 23 ARG C C 13 177.869 0.021 . . . . . . . . . . 5653 1 261 . 1 1 23 23 ARG CA C 13 57.801 0.183 . . . . . . . . . . 5653 1 262 . 1 1 23 23 ARG CB C 13 29.912 0.176 . . . . . . . . . . 5653 1 263 . 1 1 23 23 ARG CD C 13 42.952 0.175 . . . . . . . . . . 5653 1 264 . 1 1 23 23 ARG CG C 13 26.659 0.176 . . . . . . . . . . 5653 1 265 . 1 1 23 23 ARG HA H 1 4.526 0.024 . . . . . . . . . . 5653 1 266 . 1 1 23 23 ARG HD2 H 1 3.518 0.020 . . . . . . . . . . 5653 1 267 . 1 1 23 23 ARG HD3 H 1 3.629 0.021 . . . . . . . . . . 5653 1 268 . 1 1 23 23 ARG HE H 1 8.214 0.026 . . . . . . . . . . 5653 1 269 . 1 1 23 23 ARG HG2 H 1 1.991 0.017 . . . . . . . . . . 5653 1 270 . 1 1 23 23 ARG HG3 H 1 2.099 0.020 . . . . . . . . . . 5653 1 271 . 1 1 23 23 ARG H H 1 7.408 0.020 . . . . . . . . . . 5653 1 272 . 1 1 23 23 ARG N N 15 120.891 0.092 . . . . . . . . . . 5653 1 273 . 1 1 23 23 ARG NE N 15 122.718 0.041 . . . . . . . . . . 5653 1 274 . 1 1 23 23 ARG HB2 H 1 2.274 0.015 . . . . . . . . . . 5653 1 275 . 1 1 24 24 VAL C C 13 179.924 0.009 . . . . . . . . . . 5653 1 276 . 1 1 24 24 VAL CA C 13 66.165 0.154 . . . . . . . . . . 5653 1 277 . 1 1 24 24 VAL CB C 13 31.783 0.102 . . . . . . . . . . 5653 1 278 . 1 1 24 24 VAL CG1 C 13 20.429 0.169 . . . . . . . . . . 5653 1 279 . 1 1 24 24 VAL CG2 C 13 23.868 0.169 . . . . . . . . . . 5653 1 280 . 1 1 24 24 VAL HA H 1 3.895 0.019 . . . . . . . . . . 5653 1 281 . 1 1 24 24 VAL HB H 1 2.385 0.043 . . . . . . . . . . 5653 1 282 . 1 1 24 24 VAL H H 1 7.736 0.018 . . . . . . . . . . 5653 1 283 . 1 1 24 24 VAL N N 15 117.831 0.093 . . . . . . . . . . 5653 1 284 . 1 1 24 24 VAL HG11 H 1 0.276 0.013 . . . . . . . . . . 5653 1 285 . 1 1 24 24 VAL HG12 H 1 0.276 0.013 . . . . . . . . . . 5653 1 286 . 1 1 24 24 VAL HG13 H 1 0.276 0.013 . . . . . . . . . . 5653 1 287 . 1 1 24 24 VAL HG21 H 1 0.942 0.012 . . . . . . . . . . 5653 1 288 . 1 1 24 24 VAL HG22 H 1 0.942 0.012 . . . . . . . . . . 5653 1 289 . 1 1 24 24 VAL HG23 H 1 0.942 0.012 . . . . . . . . . . 5653 1 290 . 1 1 25 25 CYS C C 13 176.940 0.046 . . . . . . . . . . 5653 1 291 . 1 1 25 25 CYS CA C 13 54.735 0.190 . . . . . . . . . . 5653 1 292 . 1 1 25 25 CYS CB C 13 35.180 0.135 . . . . . . . . . . 5653 1 293 . 1 1 25 25 CYS HA H 1 5.007 0.019 . . . . . . . . . . 5653 1 294 . 1 1 25 25 CYS HB2 H 1 3.468 0.010 . . . . . . . . . . 5653 1 295 . 1 1 25 25 CYS HB3 H 1 3.990 0.017 . . . . . . . . . . 5653 1 296 . 1 1 25 25 CYS H H 1 7.356 0.018 . . . . . . . . . . 5653 1 297 . 1 1 25 25 CYS N N 15 118.387 0.106 . . . . . . . . . . 5653 1 298 . 1 1 26 26 GLU C C 13 180.204 0.009 . . . . . . . . . . 5653 1 299 . 1 1 26 26 GLU CA C 13 59.668 0.190 . . . . . . . . . . 5653 1 300 . 1 1 26 26 GLU CB C 13 29.739 0.211 . . . . . . . . . . 5653 1 301 . 1 1 26 26 GLU CG C 13 36.112 0.212 . . . . . . . . . . 5653 1 302 . 1 1 26 26 GLU HA H 1 4.356 0.013 . . . . . . . . . . 5653 1 303 . 1 1 26 26 GLU HG2 H 1 2.576 0.010 . . . . . . . . . . 5653 1 304 . 1 1 26 26 GLU HG3 H 1 2.718 0.019 . . . . . . . . . . 5653 1 305 . 1 1 26 26 GLU H H 1 8.614 0.019 . . . . . . . . . . 5653 1 306 . 1 1 26 26 GLU N N 15 122.989 0.092 . . . . . . . . . . 5653 1 307 . 1 1 26 26 GLU HB2 H 1 2.369 0.016 . . . . . . . . . . 5653 1 308 . 1 1 27 27 ASP C C 13 178.772 0.033 . . . . . . . . . . 5653 1 309 . 1 1 27 27 ASP CA C 13 57.195 0.165 . . . . . . . . . . 5653 1 310 . 1 1 27 27 ASP CB C 13 39.828 0.079 . . . . . . . . . . 5653 1 311 . 1 1 27 27 ASP HA H 1 4.730 0.011 . . . . . . . . . . 5653 1 312 . 1 1 27 27 ASP HB2 H 1 2.823 0.008 . . . . . . . . . . 5653 1 313 . 1 1 27 27 ASP HB3 H 1 3.033 0.011 . . . . . . . . . . 5653 1 314 . 1 1 27 27 ASP H H 1 9.279 0.016 . . . . . . . . . . 5653 1 315 . 1 1 27 27 ASP N N 15 120.080 0.122 . . . . . . . . . . 5653 1 316 . 1 1 28 28 CYS C C 13 177.409 0.003 . . . . . . . . . . 5653 1 317 . 1 1 28 28 CYS CA C 13 59.293 0.176 . . . . . . . . . . 5653 1 318 . 1 1 28 28 CYS CB C 13 39.717 0.132 . . . . . . . . . . 5653 1 319 . 1 1 28 28 CYS HA H 1 4.247 0.016 . . . . . . . . . . 5653 1 320 . 1 1 28 28 CYS HB2 H 1 3.829 0.007 . . . . . . . . . . 5653 1 321 . 1 1 28 28 CYS HB3 H 1 3.929 0.020 . . . . . . . . . . 5653 1 322 . 1 1 28 28 CYS H H 1 8.075 0.021 . . . . . . . . . . 5653 1 323 . 1 1 28 28 CYS N N 15 119.482 0.093 . . . . . . . . . . 5653 1 324 . 1 1 29 29 THR C C 13 176.057 0.037 . . . . . . . . . . 5653 1 325 . 1 1 29 29 THR CA C 13 66.622 0.186 . . . . . . . . . . 5653 1 326 . 1 1 29 29 THR CB C 13 69.204 0.118 . . . . . . . . . . 5653 1 327 . 1 1 29 29 THR CG2 C 13 22.371 0.159 . . . . . . . . . . 5653 1 328 . 1 1 29 29 THR HA H 1 4.391 0.018 . . . . . . . . . . 5653 1 329 . 1 1 29 29 THR HB H 1 4.542 0.007 . . . . . . . . . . 5653 1 330 . 1 1 29 29 THR H H 1 7.948 0.023 . . . . . . . . . . 5653 1 331 . 1 1 29 29 THR N N 15 111.877 0.152 . . . . . . . . . . 5653 1 332 . 1 1 29 29 THR HG21 H 1 1.649 0.012 . . . . . . . . . . 5653 1 333 . 1 1 29 29 THR HG22 H 1 1.649 0.012 . . . . . . . . . . 5653 1 334 . 1 1 29 29 THR HG23 H 1 1.649 0.012 . . . . . . . . . . 5653 1 335 . 1 1 30 30 ASN C C 13 176.749 0.033 . . . . . . . . . . 5653 1 336 . 1 1 30 30 ASN CA C 13 55.506 0.209 . . . . . . . . . . 5653 1 337 . 1 1 30 30 ASN CB C 13 39.037 0.319 . . . . . . . . . . 5653 1 338 . 1 1 30 30 ASN CG C 13 176.029 0.009 . . . . . . . . . . 5653 1 339 . 1 1 30 30 ASN HA H 1 4.870 0.019 . . . . . . . . . . 5653 1 340 . 1 1 30 30 ASN HB2 H 1 3.102 0.024 . . . . . . . . . . 5653 1 341 . 1 1 30 30 ASN HB3 H 1 3.167 0.019 . . . . . . . . . . 5653 1 342 . 1 1 30 30 ASN HD21 H 1 7.098 0.005 . . . . . . . . . . 5653 1 343 . 1 1 30 30 ASN HD22 H 1 7.938 0.011 . . . . . . . . . . 5653 1 344 . 1 1 30 30 ASN H H 1 7.588 0.025 . . . . . . . . . . 5653 1 345 . 1 1 30 30 ASN N N 15 119.050 0.096 . . . . . . . . . . 5653 1 346 . 1 1 30 30 ASN ND2 N 15 112.766 0.336 . . . . . . . . . . 5653 1 347 . 1 1 31 31 ILE C C 13 177.000 0.023 . . . . . . . . . . 5653 1 348 . 1 1 31 31 ILE CA C 13 64.766 0.159 . . . . . . . . . . 5653 1 349 . 1 1 31 31 ILE CB C 13 39.192 0.190 . . . . . . . . . . 5653 1 350 . 1 1 31 31 ILE CD1 C 13 13.410 0.051 . . . . . . . . . . 5653 1 351 . 1 1 31 31 ILE CG1 C 13 28.593 0.093 . . . . . . . . . . 5653 1 352 . 1 1 31 31 ILE CG2 C 13 16.583 0.172 . . . . . . . . . . 5653 1 353 . 1 1 31 31 ILE HA H 1 3.922 0.017 . . . . . . . . . . 5653 1 354 . 1 1 31 31 ILE HB H 1 1.816 0.015 . . . . . . . . . . 5653 1 355 . 1 1 31 31 ILE HG12 H 1 1.160 0.011 . . . . . . . . . . 5653 1 356 . 1 1 31 31 ILE HG13 H 1 1.972 0.010 . . . . . . . . . . 5653 1 357 . 1 1 31 31 ILE H H 1 8.221 0.017 . . . . . . . . . . 5653 1 358 . 1 1 31 31 ILE N N 15 120.149 0.112 . . . . . . . . . . 5653 1 359 . 1 1 31 31 ILE HD11 H 1 0.966 0.014 . . . . . . . . . . 5653 1 360 . 1 1 31 31 ILE HD12 H 1 0.966 0.014 . . . . . . . . . . 5653 1 361 . 1 1 31 31 ILE HD13 H 1 0.966 0.014 . . . . . . . . . . 5653 1 362 . 1 1 31 31 ILE HG21 H 1 0.498 0.011 . . . . . . . . . . 5653 1 363 . 1 1 31 31 ILE HG22 H 1 0.498 0.011 . . . . . . . . . . 5653 1 364 . 1 1 31 31 ILE HG23 H 1 0.498 0.011 . . . . . . . . . . 5653 1 365 . 1 1 32 32 PHE C C 13 175.266 0.027 . . . . . . . . . . 5653 1 366 . 1 1 32 32 PHE CA C 13 59.059 0.206 . . . . . . . . . . 5653 1 367 . 1 1 32 32 PHE CB C 13 40.518 0.162 . . . . . . . . . . 5653 1 368 . 1 1 32 32 PHE CD1 C 13 132.328 0.135 . . . . . . . . . . 5653 1 369 . 1 1 32 32 PHE CE1 C 13 130.346 0.501 . . . . . . . . . . 5653 1 370 . 1 1 32 32 PHE HA H 1 4.768 0.020 . . . . . . . . . . 5653 1 371 . 1 1 32 32 PHE HB2 H 1 3.023 0.016 . . . . . . . . . . 5653 1 372 . 1 1 32 32 PHE HB3 H 1 3.443 0.009 . . . . . . . . . . 5653 1 373 . 1 1 32 32 PHE H H 1 7.788 0.020 . . . . . . . . . . 5653 1 374 . 1 1 32 32 PHE HZ H 1 7.188 0.004 . . . . . . . . . . 5653 1 375 . 1 1 32 32 PHE N N 15 113.992 0.084 . . . . . . . . . . 5653 1 376 . 1 1 32 32 PHE HD1 H 1 7.781 0.003 . . . . . . . . . . 5653 1 377 . 1 1 32 32 PHE HE1 H 1 7.530 0.019 . . . . . . . . . . 5653 1 378 . 1 1 33 33 ARG CA C 13 56.528 0.243 . . . . . . . . . . 5653 1 379 . 1 1 33 33 ARG CB C 13 27.462 0.140 . . . . . . . . . . 5653 1 380 . 1 1 33 33 ARG CG C 13 27.276 0.104 . . . . . . . . . . 5653 1 381 . 1 1 33 33 ARG HA H 1 4.368 0.019 . . . . . . . . . . 5653 1 382 . 1 1 33 33 ARG HE H 1 7.469 0.024 . . . . . . . . . . 5653 1 383 . 1 1 33 33 ARG HG2 H 1 2.251 0.014 . . . . . . . . . . 5653 1 384 . 1 1 33 33 ARG HG3 H 1 2.311 0.006 . . . . . . . . . . 5653 1 385 . 1 1 33 33 ARG H H 1 8.320 0.019 . . . . . . . . . . 5653 1 386 . 1 1 33 33 ARG N N 15 116.831 0.120 . . . . . . . . . . 5653 1 387 . 1 1 33 33 ARG NE N 15 121.132 0.020 . . . . . . . . . . 5653 1 388 . 1 1 33 33 ARG HB2 H 1 1.887 0.010 . . . . . . . . . . 5653 1 389 . 1 1 33 33 ARG HD2 H 1 3.510 0.018 . . . . . . . . . . 5653 1 390 . 1 1 34 34 LEU CA C 13 51.250 0.173 . . . . . . . . . . 5653 1 391 . 1 1 34 34 LEU CB C 13 44.527 0.175 . . . . . . . . . . 5653 1 392 . 1 1 34 34 LEU CD1 C 13 24.477 0.168 . . . . . . . . . . 5653 1 393 . 1 1 34 34 LEU CD2 C 13 25.464 0.151 . . . . . . . . . . 5653 1 394 . 1 1 34 34 LEU CG C 13 26.091 0.264 . . . . . . . . . . 5653 1 395 . 1 1 34 34 LEU HA H 1 5.224 0.016 . . . . . . . . . . 5653 1 396 . 1 1 34 34 LEU HB2 H 1 1.671 0.017 . . . . . . . . . . 5653 1 397 . 1 1 34 34 LEU HB3 H 1 1.762 0.016 . . . . . . . . . . 5653 1 398 . 1 1 34 34 LEU HG H 1 1.868 0.017 . . . . . . . . . . 5653 1 399 . 1 1 34 34 LEU H H 1 7.284 0.012 . . . . . . . . . . 5653 1 400 . 1 1 34 34 LEU N N 15 118.195 0.155 . . . . . . . . . . 5653 1 401 . 1 1 34 34 LEU HD11 H 1 1.147 0.002 . . . . . . . . . . 5653 1 402 . 1 1 34 34 LEU HD12 H 1 1.147 0.002 . . . . . . . . . . 5653 1 403 . 1 1 34 34 LEU HD13 H 1 1.147 0.002 . . . . . . . . . . 5653 1 404 . 1 1 34 34 LEU HD21 H 1 1.144 0.003 . . . . . . . . . . 5653 1 405 . 1 1 34 34 LEU HD22 H 1 1.144 0.003 . . . . . . . . . . 5653 1 406 . 1 1 34 34 LEU HD23 H 1 1.144 0.003 . . . . . . . . . . 5653 1 407 . 1 1 35 35 PRO C C 13 177.896 0.013 . . . . . . . . . . 5653 1 408 . 1 1 35 35 PRO CA C 13 64.420 0.175 . . . . . . . . . . 5653 1 409 . 1 1 35 35 PRO CB C 13 32.238 0.158 . . . . . . . . . . 5653 1 410 . 1 1 35 35 PRO CD C 13 51.146 0.192 . . . . . . . . . . 5653 1 411 . 1 1 35 35 PRO CG C 13 27.666 0.165 . . . . . . . . . . 5653 1 412 . 1 1 35 35 PRO HA H 1 4.549 0.017 . . . . . . . . . . 5653 1 413 . 1 1 35 35 PRO HB2 H 1 2.190 0.013 . . . . . . . . . . 5653 1 414 . 1 1 35 35 PRO HB3 H 1 2.610 0.015 . . . . . . . . . . 5653 1 415 . 1 1 35 35 PRO HD2 H 1 4.045 0.013 . . . . . . . . . . 5653 1 416 . 1 1 35 35 PRO HD3 H 1 4.156 0.009 . . . . . . . . . . 5653 1 417 . 1 1 35 35 PRO HG2 H 1 2.279 0.012 . . . . . . . . . . 5653 1 418 . 1 1 35 35 PRO HG3 H 1 2.391 0.017 . . . . . . . . . . 5653 1 419 . 1 1 36 36 GLY C C 13 175.593 0.007 . . . . . . . . . . 5653 1 420 . 1 1 36 36 GLY CA C 13 45.764 0.176 . . . . . . . . . . 5653 1 421 . 1 1 36 36 GLY H H 1 8.883 0.014 . . . . . . . . . . 5653 1 422 . 1 1 36 36 GLY N N 15 107.757 0.136 . . . . . . . . . . 5653 1 423 . 1 1 36 36 GLY HA2 H 1 4.174 0.030 . . . . . . . . . . 5653 1 424 . 1 1 37 37 LEU C C 13 177.789 0.015 . . . . . . . . . . 5653 1 425 . 1 1 37 37 LEU CA C 13 57.378 0.205 . . . . . . . . . . 5653 1 426 . 1 1 37 37 LEU CB C 13 42.398 0.169 . . . . . . . . . . 5653 1 427 . 1 1 37 37 LEU CD1 C 13 25.056 0.202 . . . . . . . . . . 5653 1 428 . 1 1 37 37 LEU CD2 C 13 26.014 0.058 . . . . . . . . . . 5653 1 429 . 1 1 37 37 LEU CG C 13 27.669 0.093 . . . . . . . . . . 5653 1 430 . 1 1 37 37 LEU HA H 1 4.043 0.018 . . . . . . . . . . 5653 1 431 . 1 1 37 37 LEU HB2 H 1 1.784 0.026 . . . . . . . . . . 5653 1 432 . 1 1 37 37 LEU HB3 H 1 1.914 0.015 . . . . . . . . . . 5653 1 433 . 1 1 37 37 LEU HG H 1 1.704 0.017 . . . . . . . . . . 5653 1 434 . 1 1 37 37 LEU H H 1 7.787 0.015 . . . . . . . . . . 5653 1 435 . 1 1 37 37 LEU N N 15 121.645 0.102 . . . . . . . . . . 5653 1 436 . 1 1 37 37 LEU HD11 H 1 0.854 0.004 . . . . . . . . . . 5653 1 437 . 1 1 37 37 LEU HD12 H 1 0.854 0.004 . . . . . . . . . . 5653 1 438 . 1 1 37 37 LEU HD13 H 1 0.854 0.004 . . . . . . . . . . 5653 1 439 . 1 1 37 37 LEU HD21 H 1 0.911 0.009 . . . . . . . . . . 5653 1 440 . 1 1 37 37 LEU HD22 H 1 0.911 0.009 . . . . . . . . . . 5653 1 441 . 1 1 37 37 LEU HD23 H 1 0.911 0.009 . . . . . . . . . . 5653 1 442 . 1 1 38 38 ASP C C 13 178.463 0.015 . . . . . . . . . . 5653 1 443 . 1 1 38 38 ASP CA C 13 57.753 0.193 . . . . . . . . . . 5653 1 444 . 1 1 38 38 ASP CB C 13 40.437 0.167 . . . . . . . . . . 5653 1 445 . 1 1 38 38 ASP HA H 1 4.345 0.014 . . . . . . . . . . 5653 1 446 . 1 1 38 38 ASP H H 1 8.285 0.019 . . . . . . . . . . 5653 1 447 . 1 1 38 38 ASP N N 15 118.525 0.161 . . . . . . . . . . 5653 1 448 . 1 1 38 38 ASP HB2 H 1 3.006 0.013 . . . . . . . . . . 5653 1 449 . 1 1 39 39 GLY C C 13 176.915 0.000 . . . . . . . . . . 5653 1 450 . 1 1 39 39 GLY CA C 13 47.197 0.185 . . . . . . . . . . 5653 1 451 . 1 1 39 39 GLY HA2 H 1 3.877 0.022 . . . . . . . . . . 5653 1 452 . 1 1 39 39 GLY HA3 H 1 4.056 0.045 . . . . . . . . . . 5653 1 453 . 1 1 39 39 GLY H H 1 8.228 0.013 . . . . . . . . . . 5653 1 454 . 1 1 39 39 GLY N N 15 105.958 0.094 . . . . . . . . . . 5653 1 455 . 1 1 40 40 MET C C 13 177.713 0.018 . . . . . . . . . . 5653 1 456 . 1 1 40 40 MET CA C 13 59.073 0.281 . . . . . . . . . . 5653 1 457 . 1 1 40 40 MET CB C 13 32.567 0.134 . . . . . . . . . . 5653 1 458 . 1 1 40 40 MET CE C 13 15.826 0.008 . . . . . . . . . . 5653 1 459 . 1 1 40 40 MET CG C 13 31.724 0.065 . . . . . . . . . . 5653 1 460 . 1 1 40 40 MET HA H 1 4.237 0.011 . . . . . . . . . . 5653 1 461 . 1 1 40 40 MET H H 1 7.668 0.020 . . . . . . . . . . 5653 1 462 . 1 1 40 40 MET N N 15 120.212 0.090 . . . . . . . . . . 5653 1 463 . 1 1 40 40 MET HB2 H 1 1.773 0.013 . . . . . . . . . . 5653 1 464 . 1 1 40 40 MET HE1 H 1 1.538 0.008 . . . . . . . . . . 5653 1 465 . 1 1 40 40 MET HE2 H 1 1.538 0.008 . . . . . . . . . . 5653 1 466 . 1 1 40 40 MET HE3 H 1 1.538 0.008 . . . . . . . . . . 5653 1 467 . 1 1 40 40 MET HG2 H 1 2.491 0.006 . . . . . . . . . . 5653 1 468 . 1 1 41 41 CYS C C 13 176.092 0.016 . . . . . . . . . . 5653 1 469 . 1 1 41 41 CYS CA C 13 59.603 0.195 . . . . . . . . . . 5653 1 470 . 1 1 41 41 CYS CB C 13 36.654 0.152 . . . . . . . . . . 5653 1 471 . 1 1 41 41 CYS HA H 1 4.678 0.015 . . . . . . . . . . 5653 1 472 . 1 1 41 41 CYS HB2 H 1 3.247 0.015 . . . . . . . . . . 5653 1 473 . 1 1 41 41 CYS HB3 H 1 3.812 0.015 . . . . . . . . . . 5653 1 474 . 1 1 41 41 CYS H H 1 8.489 0.015 . . . . . . . . . . 5653 1 475 . 1 1 41 41 CYS N N 15 117.690 0.095 . . . . . . . . . . 5653 1 476 . 1 1 42 42 ARG C C 13 177.700 0.012 . . . . . . . . . . 5653 1 477 . 1 1 42 42 ARG CA C 13 57.399 0.164 . . . . . . . . . . 5653 1 478 . 1 1 42 42 ARG CB C 13 32.002 0.266 . . . . . . . . . . 5653 1 479 . 1 1 42 42 ARG CD C 13 44.001 0.193 . . . . . . . . . . 5653 1 480 . 1 1 42 42 ARG CG C 13 28.527 0.051 . . . . . . . . . . 5653 1 481 . 1 1 42 42 ARG HA H 1 4.294 0.017 . . . . . . . . . . 5653 1 482 . 1 1 42 42 ARG HD2 H 1 3.277 0.016 . . . . . . . . . . 5653 1 483 . 1 1 42 42 ARG HD3 H 1 3.458 0.055 . . . . . . . . . . 5653 1 484 . 1 1 42 42 ARG HE H 1 8.223 0.037 . . . . . . . . . . 5653 1 485 . 1 1 42 42 ARG HG2 H 1 1.919 0.004 . . . . . . . . . . 5653 1 486 . 1 1 42 42 ARG HG3 H 1 2.321 0.014 . . . . . . . . . . 5653 1 487 . 1 1 42 42 ARG H H 1 8.185 0.017 . . . . . . . . . . 5653 1 488 . 1 1 42 42 ARG N N 15 117.483 0.108 . . . . . . . . . . 5653 1 489 . 1 1 42 42 ARG NE N 15 121.658 0.050 . . . . . . . . . . 5653 1 490 . 1 1 42 42 ARG HB2 H 1 1.919 0.015 . . . . . . . . . . 5653 1 491 . 1 1 43 43 ASN C C 13 174.965 0.034 . . . . . . . . . . 5653 1 492 . 1 1 43 43 ASN CA C 13 54.883 0.174 . . . . . . . . . . 5653 1 493 . 1 1 43 43 ASN CB C 13 40.043 0.168 . . . . . . . . . . 5653 1 494 . 1 1 43 43 ASN CG C 13 175.948 0.022 . . . . . . . . . . 5653 1 495 . 1 1 43 43 ASN HA H 1 4.557 0.017 . . . . . . . . . . 5653 1 496 . 1 1 43 43 ASN HB2 H 1 2.958 0.009 . . . . . . . . . . 5653 1 497 . 1 1 43 43 ASN HB3 H 1 3.294 0.011 . . . . . . . . . . 5653 1 498 . 1 1 43 43 ASN HD21 H 1 7.168 0.005 . . . . . . . . . . 5653 1 499 . 1 1 43 43 ASN HD22 H 1 8.013 0.013 . . . . . . . . . . 5653 1 500 . 1 1 43 43 ASN H H 1 7.271 0.014 . . . . . . . . . . 5653 1 501 . 1 1 43 43 ASN N N 15 118.145 0.099 . . . . . . . . . . 5653 1 502 . 1 1 43 43 ASN ND2 N 15 112.022 0.250 . . . . . . . . . . 5653 1 503 . 1 1 44 44 ARG C C 13 176.875 0.055 . . . . . . . . . . 5653 1 504 . 1 1 44 44 ARG CA C 13 56.778 0.151 . . . . . . . . . . 5653 1 505 . 1 1 44 44 ARG CB C 13 28.028 0.179 . . . . . . . . . . 5653 1 506 . 1 1 44 44 ARG CD C 13 44.134 0.171 . . . . . . . . . . 5653 1 507 . 1 1 44 44 ARG CG C 13 27.864 0.285 . . . . . . . . . . 5653 1 508 . 1 1 44 44 ARG HA H 1 4.057 0.016 . . . . . . . . . . 5653 1 509 . 1 1 44 44 ARG HE H 1 7.561 0.021 . . . . . . . . . . 5653 1 510 . 1 1 44 44 ARG HG2 H 1 2.233 0.015 . . . . . . . . . . 5653 1 511 . 1 1 44 44 ARG HG3 H 1 2.449 0.013 . . . . . . . . . . 5653 1 512 . 1 1 44 44 ARG H H 1 8.920 0.011 . . . . . . . . . . 5653 1 513 . 1 1 44 44 ARG N N 15 121.902 0.088 . . . . . . . . . . 5653 1 514 . 1 1 44 44 ARG NE N 15 120.888 0.036 . . . . . . . . . . 5653 1 515 . 1 1 44 44 ARG HB2 H 1 1.951 0.014 . . . . . . . . . . 5653 1 516 . 1 1 44 44 ARG HD2 H 1 3.624 0.018 . . . . . . . . . . 5653 1 517 . 1 1 45 45 CYS C C 13 173.225 0.085 . . . . . . . . . . 5653 1 518 . 1 1 45 45 CYS CA C 13 57.566 0.189 . . . . . . . . . . 5653 1 519 . 1 1 45 45 CYS CB C 13 42.472 0.193 . . . . . . . . . . 5653 1 520 . 1 1 45 45 CYS HA H 1 3.794 0.017 . . . . . . . . . . 5653 1 521 . 1 1 45 45 CYS HB2 H 1 2.628 0.011 . . . . . . . . . . 5653 1 522 . 1 1 45 45 CYS HB3 H 1 4.456 0.015 . . . . . . . . . . 5653 1 523 . 1 1 45 45 CYS H H 1 8.526 0.016 . . . . . . . . . . 5653 1 524 . 1 1 45 45 CYS N N 15 120.304 0.081 . . . . . . . . . . 5653 1 525 . 1 1 46 46 PHE C C 13 173.285 0.021 . . . . . . . . . . 5653 1 526 . 1 1 46 46 PHE CA C 13 60.850 0.192 . . . . . . . . . . 5653 1 527 . 1 1 46 46 PHE CB C 13 35.804 0.159 . . . . . . . . . . 5653 1 528 . 1 1 46 46 PHE CD1 C 13 133.643 0.024 . . . . . . . . . . 5653 1 529 . 1 1 46 46 PHE CE1 C 13 130.824 0.092 . . . . . . . . . . 5653 1 530 . 1 1 46 46 PHE CZ C 13 128.040 0.020 . . . . . . . . . . 5653 1 531 . 1 1 46 46 PHE HA H 1 4.237 0.017 . . . . . . . . . . 5653 1 532 . 1 1 46 46 PHE HB2 H 1 3.059 0.011 . . . . . . . . . . 5653 1 533 . 1 1 46 46 PHE HB3 H 1 3.449 0.012 . . . . . . . . . . 5653 1 534 . 1 1 46 46 PHE H H 1 6.594 0.022 . . . . . . . . . . 5653 1 535 . 1 1 46 46 PHE HZ H 1 7.060 0.007 . . . . . . . . . . 5653 1 536 . 1 1 46 46 PHE N N 15 107.331 0.107 . . . . . . . . . . 5653 1 537 . 1 1 46 46 PHE HD1 H 1 7.665 0.010 . . . . . . . . . . 5653 1 538 . 1 1 46 46 PHE HE1 H 1 7.505 0.009 . . . . . . . . . . 5653 1 539 . 1 1 47 47 TYR C C 13 173.828 0.046 . . . . . . . . . . 5653 1 540 . 1 1 47 47 TYR CA C 13 56.332 0.195 . . . . . . . . . . 5653 1 541 . 1 1 47 47 TYR CB C 13 36.469 0.168 . . . . . . . . . . 5653 1 542 . 1 1 47 47 TYR CD1 C 13 132.771 0.012 . . . . . . . . . . 5653 1 543 . 1 1 47 47 TYR CE1 C 13 118.171 0.041 . . . . . . . . . . 5653 1 544 . 1 1 47 47 TYR HA H 1 5.016 0.018 . . . . . . . . . . 5653 1 545 . 1 1 47 47 TYR HB2 H 1 2.977 0.014 . . . . . . . . . . 5653 1 546 . 1 1 47 47 TYR HB3 H 1 3.741 0.015 . . . . . . . . . . 5653 1 547 . 1 1 47 47 TYR H H 1 7.977 0.025 . . . . . . . . . . 5653 1 548 . 1 1 47 47 TYR N N 15 122.453 0.100 . . . . . . . . . . 5653 1 549 . 1 1 47 47 TYR HD1 H 1 7.354 0.013 . . . . . . . . . . 5653 1 550 . 1 1 47 47 TYR HE1 H 1 7.059 0.007 . . . . . . . . . . 5653 1 551 . 1 1 48 48 ASN C C 13 174.453 0.012 . . . . . . . . . . 5653 1 552 . 1 1 48 48 ASN CA C 13 53.514 0.189 . . . . . . . . . . 5653 1 553 . 1 1 48 48 ASN CB C 13 42.077 0.203 . . . . . . . . . . 5653 1 554 . 1 1 48 48 ASN HA H 1 5.049 0.014 . . . . . . . . . . 5653 1 555 . 1 1 48 48 ASN HB2 H 1 3.021 0.011 . . . . . . . . . . 5653 1 556 . 1 1 48 48 ASN HB3 H 1 3.190 0.013 . . . . . . . . . . 5653 1 557 . 1 1 48 48 ASN HD21 H 1 7.535 0.007 . . . . . . . . . . 5653 1 558 . 1 1 48 48 ASN HD22 H 1 8.438 0.008 . . . . . . . . . . 5653 1 559 . 1 1 48 48 ASN H H 1 8.109 0.015 . . . . . . . . . . 5653 1 560 . 1 1 48 48 ASN N N 15 116.458 0.104 . . . . . . . . . . 5653 1 561 . 1 1 48 48 ASN ND2 N 15 121.202 0.048 . . . . . . . . . . 5653 1 562 . 1 1 49 49 GLU C C 13 178.209 0.029 . . . . . . . . . . 5653 1 563 . 1 1 49 49 GLU CA C 13 58.887 0.176 . . . . . . . . . . 5653 1 564 . 1 1 49 49 GLU CB C 13 29.414 0.217 . . . . . . . . . . 5653 1 565 . 1 1 49 49 GLU CG C 13 35.091 0.157 . . . . . . . . . . 5653 1 566 . 1 1 49 49 GLU HA H 1 4.288 0.012 . . . . . . . . . . 5653 1 567 . 1 1 49 49 GLU HB2 H 1 1.931 0.013 . . . . . . . . . . 5653 1 568 . 1 1 49 49 GLU HB3 H 1 2.042 0.009 . . . . . . . . . . 5653 1 569 . 1 1 49 49 GLU H H 1 9.875 0.023 . . . . . . . . . . 5653 1 570 . 1 1 49 49 GLU N N 15 118.195 0.089 . . . . . . . . . . 5653 1 571 . 1 1 49 49 GLU HG2 H 1 2.262 0.012 . . . . . . . . . . 5653 1 572 . 1 1 50 50 TRP C C 13 178.867 0.013 . . . . . . . . . . 5653 1 573 . 1 1 50 50 TRP CA C 13 60.365 0.158 . . . . . . . . . . 5653 1 574 . 1 1 50 50 TRP CB C 13 28.132 0.167 . . . . . . . . . . 5653 1 575 . 1 1 50 50 TRP CD1 C 13 126.247 0.061 . . . . . . . . . . 5653 1 576 . 1 1 50 50 TRP CE3 C 13 113.971 20.816 . . . . . . . . . . 5653 1 577 . 1 1 50 50 TRP CH2 C 13 124.201 0.052 . . . . . . . . . . 5653 1 578 . 1 1 50 50 TRP CZ2 C 13 102.406 26.713 . . . . . . . . . . 5653 1 579 . 1 1 50 50 TRP CZ3 C 13 121.532 0.302 . . . . . . . . . . 5653 1 580 . 1 1 50 50 TRP HA H 1 4.521 0.013 . . . . . . . . . . 5653 1 581 . 1 1 50 50 TRP HB2 H 1 3.197 0.011 . . . . . . . . . . 5653 1 582 . 1 1 50 50 TRP HB3 H 1 3.521 0.014 . . . . . . . . . . 5653 1 583 . 1 1 50 50 TRP HD1 H 1 7.431 0.038 . . . . . . . . . . 5653 1 584 . 1 1 50 50 TRP HE1 H 1 10.169 0.003 . . . . . . . . . . 5653 1 585 . 1 1 50 50 TRP HE3 H 1 7.635 0.005 . . . . . . . . . . 5653 1 586 . 1 1 50 50 TRP HH2 H 1 7.186 0.009 . . . . . . . . . . 5653 1 587 . 1 1 50 50 TRP H H 1 9.047 0.019 . . . . . . . . . . 5653 1 588 . 1 1 50 50 TRP HZ2 H 1 7.548 0.008 . . . . . . . . . . 5653 1 589 . 1 1 50 50 TRP HZ3 H 1 6.909 0.003 . . . . . . . . . . 5653 1 590 . 1 1 50 50 TRP N N 15 122.922 0.104 . . . . . . . . . . 5653 1 591 . 1 1 50 50 TRP NE1 N 15 128.468 0.022 . . . . . . . . . . 5653 1 592 . 1 1 51 51 PHE C C 13 177.239 0.010 . . . . . . . . . . 5653 1 593 . 1 1 51 51 PHE CA C 13 63.715 0.167 . . . . . . . . . . 5653 1 594 . 1 1 51 51 PHE CB C 13 40.075 0.160 . . . . . . . . . . 5653 1 595 . 1 1 51 51 PHE CD2 C 13 132.172 0.052 . . . . . . . . . . 5653 1 596 . 1 1 51 51 PHE CE2 C 13 129.155 0.010 . . . . . . . . . . 5653 1 597 . 1 1 51 51 PHE CZ C 13 131.167 0.130 . . . . . . . . . . 5653 1 598 . 1 1 51 51 PHE HA H 1 4.340 0.019 . . . . . . . . . . 5653 1 599 . 1 1 51 51 PHE HB2 H 1 3.414 0.012 . . . . . . . . . . 5653 1 600 . 1 1 51 51 PHE HB3 H 1 3.869 0.013 . . . . . . . . . . 5653 1 601 . 1 1 51 51 PHE HD1 H 1 7.506 0.000 . . . . . . . . . . 5653 1 602 . 1 1 51 51 PHE H H 1 8.948 0.014 . . . . . . . . . . 5653 1 603 . 1 1 51 51 PHE HZ H 1 7.269 0.007 . . . . . . . . . . 5653 1 604 . 1 1 51 51 PHE N N 15 123.319 0.083 . . . . . . . . . . 5653 1 605 . 1 1 51 51 PHE HD2 H 1 7.476 0.011 . . . . . . . . . . 5653 1 606 . 1 1 51 51 PHE HE1 H 1 7.054 0.007 . . . . . . . . . . 5653 1 607 . 1 1 52 52 LEU C C 13 179.575 0.001 . . . . . . . . . . 5653 1 608 . 1 1 52 52 LEU CA C 13 57.758 0.109 . . . . . . . . . . 5653 1 609 . 1 1 52 52 LEU CB C 13 41.671 0.178 . . . . . . . . . . 5653 1 610 . 1 1 52 52 LEU CD1 C 13 25.073 0.202 . . . . . . . . . . 5653 1 611 . 1 1 52 52 LEU CD2 C 13 23.727 0.025 . . . . . . . . . . 5653 1 612 . 1 1 52 52 LEU CG C 13 27.474 0.141 . . . . . . . . . . 5653 1 613 . 1 1 52 52 LEU HA H 1 4.219 0.018 . . . . . . . . . . 5653 1 614 . 1 1 52 52 LEU HB2 H 1 1.851 0.016 . . . . . . . . . . 5653 1 615 . 1 1 52 52 LEU HB3 H 1 2.184 0.014 . . . . . . . . . . 5653 1 616 . 1 1 52 52 LEU HG H 1 2.086 0.015 . . . . . . . . . . 5653 1 617 . 1 1 52 52 LEU H H 1 7.243 0.023 . . . . . . . . . . 5653 1 618 . 1 1 52 52 LEU N N 15 115.773 0.115 . . . . . . . . . . 5653 1 619 . 1 1 52 52 LEU HD11 H 1 1.263 0.004 . . . . . . . . . . 5653 1 620 . 1 1 52 52 LEU HD12 H 1 1.263 0.004 . . . . . . . . . . 5653 1 621 . 1 1 52 52 LEU HD13 H 1 1.263 0.004 . . . . . . . . . . 5653 1 622 . 1 1 52 52 LEU HD21 H 1 1.262 0.001 . . . . . . . . . . 5653 1 623 . 1 1 52 52 LEU HD22 H 1 1.262 0.001 . . . . . . . . . . 5653 1 624 . 1 1 52 52 LEU HD23 H 1 1.262 0.001 . . . . . . . . . . 5653 1 625 . 1 1 53 53 ILE C C 13 178.825 0.007 . . . . . . . . . . 5653 1 626 . 1 1 53 53 ILE CA C 13 65.352 0.189 . . . . . . . . . . 5653 1 627 . 1 1 53 53 ILE CB C 13 38.088 0.185 . . . . . . . . . . 5653 1 628 . 1 1 53 53 ILE CD1 C 13 12.592 0.163 . . . . . . . . . . 5653 1 629 . 1 1 53 53 ILE CG1 C 13 29.338 0.052 . . . . . . . . . . 5653 1 630 . 1 1 53 53 ILE CG2 C 13 17.273 0.169 . . . . . . . . . . 5653 1 631 . 1 1 53 53 ILE HA H 1 3.859 0.016 . . . . . . . . . . 5653 1 632 . 1 1 53 53 ILE HB H 1 2.188 0.014 . . . . . . . . . . 5653 1 633 . 1 1 53 53 ILE HG12 H 1 1.252 0.026 . . . . . . . . . . 5653 1 634 . 1 1 53 53 ILE HG13 H 1 1.797 0.015 . . . . . . . . . . 5653 1 635 . 1 1 53 53 ILE H H 1 8.069 0.024 . . . . . . . . . . 5653 1 636 . 1 1 53 53 ILE N N 15 120.638 0.096 . . . . . . . . . . 5653 1 637 . 1 1 53 53 ILE HD11 H 1 0.470 0.012 . . . . . . . . . . 5653 1 638 . 1 1 53 53 ILE HD12 H 1 0.470 0.012 . . . . . . . . . . 5653 1 639 . 1 1 53 53 ILE HD13 H 1 0.470 0.012 . . . . . . . . . . 5653 1 640 . 1 1 53 53 ILE HG21 H 1 1.173 0.009 . . . . . . . . . . 5653 1 641 . 1 1 53 53 ILE HG22 H 1 1.173 0.009 . . . . . . . . . . 5653 1 642 . 1 1 53 53 ILE HG23 H 1 1.173 0.009 . . . . . . . . . . 5653 1 643 . 1 1 54 54 CYS C C 13 176.927 0.032 . . . . . . . . . . 5653 1 644 . 1 1 54 54 CYS CA C 13 58.870 0.191 . . . . . . . . . . 5653 1 645 . 1 1 54 54 CYS CB C 13 37.539 0.119 . . . . . . . . . . 5653 1 646 . 1 1 54 54 CYS HA H 1 4.785 0.127 . . . . . . . . . . 5653 1 647 . 1 1 54 54 CYS HB2 H 1 2.977 0.104 . . . . . . . . . . 5653 1 648 . 1 1 54 54 CYS HB3 H 1 3.440 0.070 . . . . . . . . . . 5653 1 649 . 1 1 54 54 CYS H H 1 8.883 0.010 . . . . . . . . . . 5653 1 650 . 1 1 54 54 CYS N N 15 119.772 0.083 . . . . . . . . . . 5653 1 651 . 1 1 55 55 LEU C C 13 179.387 0.000 . . . . . . . . . . 5653 1 652 . 1 1 55 55 LEU CA C 13 58.353 0.189 . . . . . . . . . . 5653 1 653 . 1 1 55 55 LEU CB C 13 42.252 0.156 . . . . . . . . . . 5653 1 654 . 1 1 55 55 LEU CD1 C 13 26.135 0.169 . . . . . . . . . . 5653 1 655 . 1 1 55 55 LEU CD2 C 13 26.055 0.203 . . . . . . . . . . 5653 1 656 . 1 1 55 55 LEU CG C 13 26.198 0.165 . . . . . . . . . . 5653 1 657 . 1 1 55 55 LEU HA H 1 3.916 0.017 . . . . . . . . . . 5653 1 658 . 1 1 55 55 LEU HB2 H 1 1.529 0.015 . . . . . . . . . . 5653 1 659 . 1 1 55 55 LEU HB3 H 1 1.716 0.016 . . . . . . . . . . 5653 1 660 . 1 1 55 55 LEU HG H 1 1.399 0.018 . . . . . . . . . . 5653 1 661 . 1 1 55 55 LEU H H 1 8.519 0.016 . . . . . . . . . . 5653 1 662 . 1 1 55 55 LEU N N 15 124.083 0.081 . . . . . . . . . . 5653 1 663 . 1 1 55 55 LEU HD11 H 1 0.716 0.010 . . . . . . . . . . 5653 1 664 . 1 1 55 55 LEU HD12 H 1 0.716 0.010 . . . . . . . . . . 5653 1 665 . 1 1 55 55 LEU HD13 H 1 0.716 0.010 . . . . . . . . . . 5653 1 666 . 1 1 55 55 LEU HD21 H 1 0.831 0.011 . . . . . . . . . . 5653 1 667 . 1 1 55 55 LEU HD22 H 1 0.831 0.011 . . . . . . . . . . 5653 1 668 . 1 1 55 55 LEU HD23 H 1 0.831 0.011 . . . . . . . . . . 5653 1 669 . 1 1 56 56 LYS C C 13 180.858 0.009 . . . . . . . . . . 5653 1 670 . 1 1 56 56 LYS CA C 13 59.713 0.186 . . . . . . . . . . 5653 1 671 . 1 1 56 56 LYS CB C 13 32.339 0.171 . . . . . . . . . . 5653 1 672 . 1 1 56 56 LYS CD C 13 29.416 0.147 . . . . . . . . . . 5653 1 673 . 1 1 56 56 LYS CE C 13 41.935 0.197 . . . . . . . . . . 5653 1 674 . 1 1 56 56 LYS CG C 13 25.574 0.066 . . . . . . . . . . 5653 1 675 . 1 1 56 56 LYS HA H 1 4.289 0.021 . . . . . . . . . . 5653 1 676 . 1 1 56 56 LYS HB2 H 1 2.140 0.020 . . . . . . . . . . 5653 1 677 . 1 1 56 56 LYS HB3 H 1 2.284 0.015 . . . . . . . . . . 5653 1 678 . 1 1 56 56 LYS HG2 H 1 1.690 0.010 . . . . . . . . . . 5653 1 679 . 1 1 56 56 LYS HG3 H 1 1.857 0.018 . . . . . . . . . . 5653 1 680 . 1 1 56 56 LYS H H 1 8.317 0.014 . . . . . . . . . . 5653 1 681 . 1 1 56 56 LYS N N 15 119.122 0.106 . . . . . . . . . . 5653 1 682 . 1 1 56 56 LYS HD2 H 1 1.932 0.014 . . . . . . . . . . 5653 1 683 . 1 1 56 56 LYS HE2 H 1 3.186 0.011 . . . . . . . . . . 5653 1 684 . 1 1 57 57 ALA C C 13 177.665 0.006 . . . . . . . . . . 5653 1 685 . 1 1 57 57 ALA CA C 13 54.680 0.182 . . . . . . . . . . 5653 1 686 . 1 1 57 57 ALA CB C 13 19.063 0.204 . . . . . . . . . . 5653 1 687 . 1 1 57 57 ALA HA H 1 4.404 0.019 . . . . . . . . . . 5653 1 688 . 1 1 57 57 ALA H H 1 9.084 0.015 . . . . . . . . . . 5653 1 689 . 1 1 57 57 ALA N N 15 123.569 0.097 . . . . . . . . . . 5653 1 690 . 1 1 57 57 ALA HB1 H 1 1.882 0.012 . . . . . . . . . . 5653 1 691 . 1 1 57 57 ALA HB2 H 1 1.882 0.012 . . . . . . . . . . 5653 1 692 . 1 1 57 57 ALA HB3 H 1 1.882 0.012 . . . . . . . . . . 5653 1 693 . 1 1 58 58 ALA C C 13 176.437 0.064 . . . . . . . . . . 5653 1 694 . 1 1 58 58 ALA CA C 13 51.357 0.223 . . . . . . . . . . 5653 1 695 . 1 1 58 58 ALA CB C 13 18.815 0.210 . . . . . . . . . . 5653 1 696 . 1 1 58 58 ALA HA H 1 4.566 0.012 . . . . . . . . . . 5653 1 697 . 1 1 58 58 ALA H H 1 7.371 0.014 . . . . . . . . . . 5653 1 698 . 1 1 58 58 ALA N N 15 116.514 0.096 . . . . . . . . . . 5653 1 699 . 1 1 58 58 ALA HB1 H 1 1.675 0.021 . . . . . . . . . . 5653 1 700 . 1 1 58 58 ALA HB2 H 1 1.675 0.021 . . . . . . . . . . 5653 1 701 . 1 1 58 58 ALA HB3 H 1 1.675 0.021 . . . . . . . . . . 5653 1 702 . 1 1 59 59 ASN C C 13 176.084 0.092 . . . . . . . . . . 5653 1 703 . 1 1 59 59 ASN CA C 13 54.513 0.223 . . . . . . . . . . 5653 1 704 . 1 1 59 59 ASN CB C 13 37.237 0.176 . . . . . . . . . . 5653 1 705 . 1 1 59 59 ASN HA H 1 5.058 0.011 . . . . . . . . . . 5653 1 706 . 1 1 59 59 ASN HB2 H 1 3.124 0.013 . . . . . . . . . . 5653 1 707 . 1 1 59 59 ASN HB3 H 1 3.525 0.013 . . . . . . . . . . 5653 1 708 . 1 1 59 59 ASN HD21 H 1 7.029 0.003 . . . . . . . . . . 5653 1 709 . 1 1 59 59 ASN HD22 H 1 7.835 0.003 . . . . . . . . . . 5653 1 710 . 1 1 59 59 ASN H H 1 8.596 0.015 . . . . . . . . . . 5653 1 711 . 1 1 59 59 ASN N N 15 115.251 0.106 . . . . . . . . . . 5653 1 712 . 1 1 59 59 ASN ND2 N 15 112.261 0.025 . . . . . . . . . . 5653 1 713 . 1 1 60 60 ARG C C 13 177.447 0.059 . . . . . . . . . . 5653 1 714 . 1 1 60 60 ARG CA C 13 55.738 0.175 . . . . . . . . . . 5653 1 715 . 1 1 60 60 ARG CB C 13 31.651 0.108 . . . . . . . . . . 5653 1 716 . 1 1 60 60 ARG CD C 13 44.674 0.107 . . . . . . . . . . 5653 1 717 . 1 1 60 60 ARG CG C 13 26.120 0.141 . . . . . . . . . . 5653 1 718 . 1 1 60 60 ARG HA H 1 5.161 0.016 . . . . . . . . . . 5653 1 719 . 1 1 60 60 ARG HB2 H 1 1.563 0.009 . . . . . . . . . . 5653 1 720 . 1 1 60 60 ARG HB3 H 1 2.788 0.012 . . . . . . . . . . 5653 1 721 . 1 1 60 60 ARG HD2 H 1 3.094 0.012 . . . . . . . . . . 5653 1 722 . 1 1 60 60 ARG HD3 H 1 3.624 0.015 . . . . . . . . . . 5653 1 723 . 1 1 60 60 ARG HE H 1 8.495 0.035 . . . . . . . . . . 5653 1 724 . 1 1 60 60 ARG HG2 H 1 1.785 0.008 . . . . . . . . . . 5653 1 725 . 1 1 60 60 ARG HG3 H 1 2.065 0.009 . . . . . . . . . . 5653 1 726 . 1 1 60 60 ARG H H 1 7.986 0.026 . . . . . . . . . . 5653 1 727 . 1 1 60 60 ARG N N 15 115.398 0.093 . . . . . . . . . . 5653 1 728 . 1 1 60 60 ARG NE N 15 120.944 0.028 . . . . . . . . . . 5653 1 729 . 1 1 61 61 GLU C C 13 177.880 0.022 . . . . . . . . . . 5653 1 730 . 1 1 61 61 GLU CA C 13 60.022 0.193 . . . . . . . . . . 5653 1 731 . 1 1 61 61 GLU CB C 13 28.952 0.203 . . . . . . . . . . 5653 1 732 . 1 1 61 61 GLU CG C 13 35.869 0.124 . . . . . . . . . . 5653 1 733 . 1 1 61 61 GLU HA H 1 4.115 0.014 . . . . . . . . . . 5653 1 734 . 1 1 61 61 GLU HB2 H 1 2.361 0.010 . . . . . . . . . . 5653 1 735 . 1 1 61 61 GLU HB3 H 1 2.379 0.014 . . . . . . . . . . 5653 1 736 . 1 1 61 61 GLU HG2 H 1 2.603 0.012 . . . . . . . . . . 5653 1 737 . 1 1 61 61 GLU HG3 H 1 2.679 0.005 . . . . . . . . . . 5653 1 738 . 1 1 61 61 GLU H H 1 9.383 0.021 . . . . . . . . . . 5653 1 739 . 1 1 61 61 GLU N N 15 120.876 0.080 . . . . . . . . . . 5653 1 740 . 1 1 62 62 ASP C C 13 177.595 0.013 . . . . . . . . . . 5653 1 741 . 1 1 62 62 ASP CA C 13 55.798 0.203 . . . . . . . . . . 5653 1 742 . 1 1 62 62 ASP CB C 13 39.385 0.261 . . . . . . . . . . 5653 1 743 . 1 1 62 62 ASP HA H 1 4.787 0.009 . . . . . . . . . . 5653 1 744 . 1 1 62 62 ASP H H 1 9.116 0.015 . . . . . . . . . . 5653 1 745 . 1 1 62 62 ASP N N 15 118.137 0.085 . . . . . . . . . . 5653 1 746 . 1 1 62 62 ASP HB2 H 1 3.066 0.011 . . . . . . . . . . 5653 1 747 . 1 1 63 63 GLU C C 13 177.455 0.026 . . . . . . . . . . 5653 1 748 . 1 1 63 63 GLU CA C 13 56.545 0.204 . . . . . . . . . . 5653 1 749 . 1 1 63 63 GLU CB C 13 31.754 0.147 . . . . . . . . . . 5653 1 750 . 1 1 63 63 GLU CG C 13 38.002 0.141 . . . . . . . . . . 5653 1 751 . 1 1 63 63 GLU HA H 1 4.851 0.021 . . . . . . . . . . 5653 1 752 . 1 1 63 63 GLU HB2 H 1 2.637 0.013 . . . . . . . . . . 5653 1 753 . 1 1 63 63 GLU HB3 H 1 3.004 0.013 . . . . . . . . . . 5653 1 754 . 1 1 63 63 GLU HG2 H 1 2.431 0.015 . . . . . . . . . . 5653 1 755 . 1 1 63 63 GLU HG3 H 1 2.602 0.016 . . . . . . . . . . 5653 1 756 . 1 1 63 63 GLU H H 1 8.448 0.018 . . . . . . . . . . 5653 1 757 . 1 1 63 63 GLU N N 15 119.033 0.077 . . . . . . . . . . 5653 1 758 . 1 1 64 64 ILE C C 13 176.178 0.015 . . . . . . . . . . 5653 1 759 . 1 1 64 64 ILE CA C 13 66.014 0.207 . . . . . . . . . . 5653 1 760 . 1 1 64 64 ILE CB C 13 38.389 0.185 . . . . . . . . . . 5653 1 761 . 1 1 64 64 ILE CD1 C 13 14.673 0.177 . . . . . . . . . . 5653 1 762 . 1 1 64 64 ILE CG1 C 13 30.500 0.153 . . . . . . . . . . 5653 1 763 . 1 1 64 64 ILE CG2 C 13 17.686 0.181 . . . . . . . . . . 5653 1 764 . 1 1 64 64 ILE HA H 1 4.173 0.016 . . . . . . . . . . 5653 1 765 . 1 1 64 64 ILE HB H 1 2.331 0.015 . . . . . . . . . . 5653 1 766 . 1 1 64 64 ILE HG12 H 1 1.517 0.014 . . . . . . . . . . 5653 1 767 . 1 1 64 64 ILE HG13 H 1 1.886 0.011 . . . . . . . . . . 5653 1 768 . 1 1 64 64 ILE H H 1 7.953 0.020 . . . . . . . . . . 5653 1 769 . 1 1 64 64 ILE N N 15 121.056 0.088 . . . . . . . . . . 5653 1 770 . 1 1 64 64 ILE HD11 H 1 1.278 0.008 . . . . . . . . . . 5653 1 771 . 1 1 64 64 ILE HD12 H 1 1.278 0.008 . . . . . . . . . . 5653 1 772 . 1 1 64 64 ILE HD13 H 1 1.278 0.008 . . . . . . . . . . 5653 1 773 . 1 1 64 64 ILE HG21 H 1 1.328 0.012 . . . . . . . . . . 5653 1 774 . 1 1 64 64 ILE HG22 H 1 1.328 0.012 . . . . . . . . . . 5653 1 775 . 1 1 64 64 ILE HG23 H 1 1.328 0.012 . . . . . . . . . . 5653 1 776 . 1 1 65 65 GLU C C 13 178.657 0.009 . . . . . . . . . . 5653 1 777 . 1 1 65 65 GLU CA C 13 59.509 0.189 . . . . . . . . . . 5653 1 778 . 1 1 65 65 GLU CB C 13 28.584 0.187 . . . . . . . . . . 5653 1 779 . 1 1 65 65 GLU CG C 13 35.695 0.059 . . . . . . . . . . 5653 1 780 . 1 1 65 65 GLU HA H 1 4.394 0.014 . . . . . . . . . . 5653 1 781 . 1 1 65 65 GLU H H 1 8.788 0.015 . . . . . . . . . . 5653 1 782 . 1 1 65 65 GLU N N 15 120.336 0.089 . . . . . . . . . . 5653 1 783 . 1 1 65 65 GLU HB2 H 1 2.240 0.011 . . . . . . . . . . 5653 1 784 . 1 1 65 65 GLU HG2 H 1 2.585 0.010 . . . . . . . . . . 5653 1 785 . 1 1 66 66 LYS C C 13 178.006 0.032 . . . . . . . . . . 5653 1 786 . 1 1 66 66 LYS CA C 13 58.922 0.200 . . . . . . . . . . 5653 1 787 . 1 1 66 66 LYS CB C 13 31.231 0.185 . . . . . . . . . . 5653 1 788 . 1 1 66 66 LYS CD C 13 29.014 0.129 . . . . . . . . . . 5653 1 789 . 1 1 66 66 LYS CE C 13 41.341 0.202 . . . . . . . . . . 5653 1 790 . 1 1 66 66 LYS CG C 13 23.059 0.150 . . . . . . . . . . 5653 1 791 . 1 1 66 66 LYS HA H 1 3.754 0.016 . . . . . . . . . . 5653 1 792 . 1 1 66 66 LYS HB2 H 1 1.434 0.014 . . . . . . . . . . 5653 1 793 . 1 1 66 66 LYS HB3 H 1 1.586 0.011 . . . . . . . . . . 5653 1 794 . 1 1 66 66 LYS HD2 H 1 1.458 0.010 . . . . . . . . . . 5653 1 795 . 1 1 66 66 LYS HD3 H 1 1.507 0.019 . . . . . . . . . . 5653 1 796 . 1 1 66 66 LYS HE2 H 1 2.444 0.014 . . . . . . . . . . 5653 1 797 . 1 1 66 66 LYS HE3 H 1 2.845 0.011 . . . . . . . . . . 5653 1 798 . 1 1 66 66 LYS HG2 H 1 -0.159 0.018 . . . . . . . . . . 5653 1 799 . 1 1 66 66 LYS HG3 H 1 0.811 0.011 . . . . . . . . . . 5653 1 800 . 1 1 66 66 LYS H H 1 7.560 0.019 . . . . . . . . . . 5653 1 801 . 1 1 66 66 LYS N N 15 119.978 0.075 . . . . . . . . . . 5653 1 802 . 1 1 67 67 PHE C C 13 177.952 0.002 . . . . . . . . . . 5653 1 803 . 1 1 67 67 PHE CA C 13 63.806 0.166 . . . . . . . . . . 5653 1 804 . 1 1 67 67 PHE CB C 13 39.297 0.213 . . . . . . . . . . 5653 1 805 . 1 1 67 67 PHE CD1 C 13 127.529 16.843 . . . . . . . . . . 5653 1 806 . 1 1 67 67 PHE CE1 C 13 131.836 0.055 . . . . . . . . . . 5653 1 807 . 1 1 67 67 PHE HA H 1 4.349 0.016 . . . . . . . . . . 5653 1 808 . 1 1 67 67 PHE HB2 H 1 3.312 0.011 . . . . . . . . . . 5653 1 809 . 1 1 67 67 PHE HB3 H 1 3.431 0.017 . . . . . . . . . . 5653 1 810 . 1 1 67 67 PHE H H 1 8.009 0.022 . . . . . . . . . . 5653 1 811 . 1 1 67 67 PHE HZ H 1 7.569 0.010 . . . . . . . . . . 5653 1 812 . 1 1 67 67 PHE N N 15 114.817 0.082 . . . . . . . . . . 5653 1 813 . 1 1 67 67 PHE HD1 H 1 7.711 0.005 . . . . . . . . . . 5653 1 814 . 1 1 67 67 PHE HE1 H 1 7.804 0.010 . . . . . . . . . . 5653 1 815 . 1 1 68 68 ARG C C 13 179.824 0.010 . . . . . . . . . . 5653 1 816 . 1 1 68 68 ARG CA C 13 60.695 0.168 . . . . . . . . . . 5653 1 817 . 1 1 68 68 ARG CB C 13 30.126 0.276 . . . . . . . . . . 5653 1 818 . 1 1 68 68 ARG CD C 13 43.425 0.082 . . . . . . . . . . 5653 1 819 . 1 1 68 68 ARG CG C 13 27.814 0.180 . . . . . . . . . . 5653 1 820 . 1 1 68 68 ARG HA H 1 4.236 0.020 . . . . . . . . . . 5653 1 821 . 1 1 68 68 ARG HE H 1 8.000 0.023 . . . . . . . . . . 5653 1 822 . 1 1 68 68 ARG HG2 H 1 1.886 0.016 . . . . . . . . . . 5653 1 823 . 1 1 68 68 ARG HG3 H 1 2.065 0.017 . . . . . . . . . . 5653 1 824 . 1 1 68 68 ARG H H 1 9.146 0.013 . . . . . . . . . . 5653 1 825 . 1 1 68 68 ARG N N 15 120.377 0.082 . . . . . . . . . . 5653 1 826 . 1 1 68 68 ARG NE N 15 119.583 0.015 . . . . . . . . . . 5653 1 827 . 1 1 68 68 ARG HB2 H 1 2.244 0.012 . . . . . . . . . . 5653 1 828 . 1 1 68 68 ARG HD2 H 1 3.486 0.020 . . . . . . . . . . 5653 1 829 . 1 1 69 69 VAL C C 13 178.933 0.013 . . . . . . . . . . 5653 1 830 . 1 1 69 69 VAL CA C 13 66.823 0.182 . . . . . . . . . . 5653 1 831 . 1 1 69 69 VAL CB C 13 31.628 0.195 . . . . . . . . . . 5653 1 832 . 1 1 69 69 VAL CG1 C 13 21.343 0.121 . . . . . . . . . . 5653 1 833 . 1 1 69 69 VAL CG2 C 13 22.827 0.188 . . . . . . . . . . 5653 1 834 . 1 1 69 69 VAL HA H 1 3.939 0.018 . . . . . . . . . . 5653 1 835 . 1 1 69 69 VAL HB H 1 2.312 0.017 . . . . . . . . . . 5653 1 836 . 1 1 69 69 VAL H H 1 7.742 0.026 . . . . . . . . . . 5653 1 837 . 1 1 69 69 VAL N N 15 120.448 0.103 . . . . . . . . . . 5653 1 838 . 1 1 69 69 VAL HG11 H 1 1.246 0.016 . . . . . . . . . . 5653 1 839 . 1 1 69 69 VAL HG12 H 1 1.246 0.016 . . . . . . . . . . 5653 1 840 . 1 1 69 69 VAL HG13 H 1 1.246 0.016 . . . . . . . . . . 5653 1 841 . 1 1 69 69 VAL HG21 H 1 1.330 0.013 . . . . . . . . . . 5653 1 842 . 1 1 69 69 VAL HG22 H 1 1.330 0.013 . . . . . . . . . . 5653 1 843 . 1 1 69 69 VAL HG23 H 1 1.330 0.013 . . . . . . . . . . 5653 1 844 . 1 1 70 70 TRP C C 13 178.729 0.016 . . . . . . . . . . 5653 1 845 . 1 1 70 70 TRP CA C 13 58.983 0.192 . . . . . . . . . . 5653 1 846 . 1 1 70 70 TRP CB C 13 29.568 0.172 . . . . . . . . . . 5653 1 847 . 1 1 70 70 TRP CD1 C 13 122.759 0.035 . . . . . . . . . . 5653 1 848 . 1 1 70 70 TRP CE3 C 13 120.020 0.276 . . . . . . . . . . 5653 1 849 . 1 1 70 70 TRP CH2 C 13 115.430 23.645 . . . . . . . . . . 5653 1 850 . 1 1 70 70 TRP CZ2 C 13 113.808 0.075 . . . . . . . . . . 5653 1 851 . 1 1 70 70 TRP CZ3 C 13 121.218 0.302 . . . . . . . . . . 5653 1 852 . 1 1 70 70 TRP HA H 1 4.796 0.014 . . . . . . . . . . 5653 1 853 . 1 1 70 70 TRP HB2 H 1 3.088 0.012 . . . . . . . . . . 5653 1 854 . 1 1 70 70 TRP HB3 H 1 3.541 0.016 . . . . . . . . . . 5653 1 855 . 1 1 70 70 TRP HD1 H 1 7.073 0.012 . . . . . . . . . . 5653 1 856 . 1 1 70 70 TRP HE1 H 1 10.107 0.004 . . . . . . . . . . 5653 1 857 . 1 1 70 70 TRP HE3 H 1 7.058 0.011 . . . . . . . . . . 5653 1 858 . 1 1 70 70 TRP HH2 H 1 7.261 0.005 . . . . . . . . . . 5653 1 859 . 1 1 70 70 TRP H H 1 8.461 0.014 . . . . . . . . . . 5653 1 860 . 1 1 70 70 TRP HZ2 H 1 7.556 0.009 . . . . . . . . . . 5653 1 861 . 1 1 70 70 TRP HZ3 H 1 6.562 0.005 . . . . . . . . . . 5653 1 862 . 1 1 70 70 TRP N N 15 121.351 0.112 . . . . . . . . . . 5653 1 863 . 1 1 70 70 TRP NE1 N 15 127.068 0.013 . . . . . . . . . . 5653 1 864 . 1 1 71 71 ILE C C 13 179.559 0.002 . . . . . . . . . . 5653 1 865 . 1 1 71 71 ILE CA C 13 66.750 0.163 . . . . . . . . . . 5653 1 866 . 1 1 71 71 ILE CB C 13 38.433 0.283 . . . . . . . . . . 5653 1 867 . 1 1 71 71 ILE CD1 C 13 13.522 0.184 . . . . . . . . . . 5653 1 868 . 1 1 71 71 ILE CG1 C 13 31.993 0.136 . . . . . . . . . . 5653 1 869 . 1 1 71 71 ILE CG2 C 13 17.592 0.130 . . . . . . . . . . 5653 1 870 . 1 1 71 71 ILE HA H 1 3.924 0.015 . . . . . . . . . . 5653 1 871 . 1 1 71 71 ILE HB H 1 2.169 0.016 . . . . . . . . . . 5653 1 872 . 1 1 71 71 ILE HG12 H 1 0.926 0.011 . . . . . . . . . . 5653 1 873 . 1 1 71 71 ILE HG13 H 1 2.104 0.009 . . . . . . . . . . 5653 1 874 . 1 1 71 71 ILE H H 1 9.574 0.010 . . . . . . . . . . 5653 1 875 . 1 1 71 71 ILE N N 15 119.600 0.087 . . . . . . . . . . 5653 1 876 . 1 1 71 71 ILE HD11 H 1 0.501 0.016 . . . . . . . . . . 5653 1 877 . 1 1 71 71 ILE HD12 H 1 0.501 0.016 . . . . . . . . . . 5653 1 878 . 1 1 71 71 ILE HD13 H 1 0.501 0.016 . . . . . . . . . . 5653 1 879 . 1 1 71 71 ILE HG21 H 1 1.191 0.014 . . . . . . . . . . 5653 1 880 . 1 1 71 71 ILE HG22 H 1 1.191 0.014 . . . . . . . . . . 5653 1 881 . 1 1 71 71 ILE HG23 H 1 1.191 0.014 . . . . . . . . . . 5653 1 882 . 1 1 72 72 SER C C 13 177.774 0.000 . . . . . . . . . . 5653 1 883 . 1 1 72 72 SER CA C 13 62.798 0.186 . . . . . . . . . . 5653 1 884 . 1 1 72 72 SER CB C 13 62.693 0.126 . . . . . . . . . . 5653 1 885 . 1 1 72 72 SER HA H 1 4.662 0.020 . . . . . . . . . . 5653 1 886 . 1 1 72 72 SER HB2 H 1 4.379 0.011 . . . . . . . . . . 5653 1 887 . 1 1 72 72 SER HB3 H 1 4.431 0.012 . . . . . . . . . . 5653 1 888 . 1 1 72 72 SER H H 1 8.364 0.016 . . . . . . . . . . 5653 1 889 . 1 1 72 72 SER N N 15 119.330 0.110 . . . . . . . . . . 5653 1 890 . 1 1 73 73 ILE C C 13 179.988 0.015 . . . . . . . . . . 5653 1 891 . 1 1 73 73 ILE CA C 13 65.938 0.197 . . . . . . . . . . 5653 1 892 . 1 1 73 73 ILE CB C 13 38.432 0.225 . . . . . . . . . . 5653 1 893 . 1 1 73 73 ILE CD1 C 13 14.718 0.202 . . . . . . . . . . 5653 1 894 . 1 1 73 73 ILE CG1 C 13 29.432 0.147 . . . . . . . . . . 5653 1 895 . 1 1 73 73 ILE CG2 C 13 17.311 0.150 . . . . . . . . . . 5653 1 896 . 1 1 73 73 ILE HA H 1 4.052 0.017 . . . . . . . . . . 5653 1 897 . 1 1 73 73 ILE HB H 1 2.471 0.020 . . . . . . . . . . 5653 1 898 . 1 1 73 73 ILE HG12 H 1 1.423 0.008 . . . . . . . . . . 5653 1 899 . 1 1 73 73 ILE HG13 H 1 2.251 0.013 . . . . . . . . . . 5653 1 900 . 1 1 73 73 ILE H H 1 8.536 0.008 . . . . . . . . . . 5653 1 901 . 1 1 73 73 ILE N N 15 123.735 0.101 . . . . . . . . . . 5653 1 902 . 1 1 73 73 ILE HD11 H 1 1.268 0.015 . . . . . . . . . . 5653 1 903 . 1 1 73 73 ILE HD12 H 1 1.268 0.015 . . . . . . . . . . 5653 1 904 . 1 1 73 73 ILE HD13 H 1 1.268 0.015 . . . . . . . . . . 5653 1 905 . 1 1 73 73 ILE HG21 H 1 1.175 0.016 . . . . . . . . . . 5653 1 906 . 1 1 73 73 ILE HG22 H 1 1.175 0.016 . . . . . . . . . . 5653 1 907 . 1 1 73 73 ILE HG23 H 1 1.175 0.016 . . . . . . . . . . 5653 1 908 . 1 1 74 74 LEU C C 13 177.700 0.031 . . . . . . . . . . 5653 1 909 . 1 1 74 74 LEU CA C 13 57.788 0.205 . . . . . . . . . . 5653 1 910 . 1 1 74 74 LEU CB C 13 42.462 0.123 . . . . . . . . . . 5653 1 911 . 1 1 74 74 LEU CD1 C 13 23.216 0.068 . . . . . . . . . . 5653 1 912 . 1 1 74 74 LEU CD2 C 13 27.088 0.127 . . . . . . . . . . 5653 1 913 . 1 1 74 74 LEU CG C 13 26.555 0.067 . . . . . . . . . . 5653 1 914 . 1 1 74 74 LEU HA H 1 4.222 0.015 . . . . . . . . . . 5653 1 915 . 1 1 74 74 LEU HB2 H 1 1.870 0.015 . . . . . . . . . . 5653 1 916 . 1 1 74 74 LEU HB3 H 1 2.475 0.006 . . . . . . . . . . 5653 1 917 . 1 1 74 74 LEU HG H 1 2.342 0.044 . . . . . . . . . . 5653 1 918 . 1 1 74 74 LEU H H 1 8.575 0.012 . . . . . . . . . . 5653 1 919 . 1 1 74 74 LEU N N 15 119.054 0.107 . . . . . . . . . . 5653 1 920 . 1 1 74 74 LEU HD11 H 1 1.241 0.004 . . . . . . . . . . 5653 1 921 . 1 1 74 74 LEU HD12 H 1 1.241 0.004 . . . . . . . . . . 5653 1 922 . 1 1 74 74 LEU HD13 H 1 1.241 0.004 . . . . . . . . . . 5653 1 923 . 1 1 74 74 LEU HD21 H 1 1.234 0.016 . . . . . . . . . . 5653 1 924 . 1 1 74 74 LEU HD22 H 1 1.234 0.016 . . . . . . . . . . 5653 1 925 . 1 1 74 74 LEU HD23 H 1 1.234 0.016 . . . . . . . . . . 5653 1 926 . 1 1 75 75 ASN C C 13 174.674 0.050 . . . . . . . . . . 5653 1 927 . 1 1 75 75 ASN CA C 13 54.691 0.193 . . . . . . . . . . 5653 1 928 . 1 1 75 75 ASN CB C 13 41.568 0.195 . . . . . . . . . . 5653 1 929 . 1 1 75 75 ASN HA H 1 5.168 0.016 . . . . . . . . . . 5653 1 930 . 1 1 75 75 ASN HB2 H 1 3.088 0.009 . . . . . . . . . . 5653 1 931 . 1 1 75 75 ASN HB3 H 1 3.236 0.011 . . . . . . . . . . 5653 1 932 . 1 1 75 75 ASN HD21 H 1 7.754 0.007 . . . . . . . . . . 5653 1 933 . 1 1 75 75 ASN HD22 H 1 8.033 0.002 . . . . . . . . . . 5653 1 934 . 1 1 75 75 ASN H H 1 8.087 0.014 . . . . . . . . . . 5653 1 935 . 1 1 75 75 ASN N N 15 116.274 0.089 . . . . . . . . . . 5653 1 936 . 1 1 75 75 ASN ND2 N 15 117.237 0.149 . . . . . . . . . . 5653 1 937 . 1 1 76 76 ALA C C 13 177.187 0.044 . . . . . . . . . . 5653 1 938 . 1 1 76 76 ALA CA C 13 53.176 0.187 . . . . . . . . . . 5653 1 939 . 1 1 76 76 ALA CB C 13 18.995 0.237 . . . . . . . . . . 5653 1 940 . 1 1 76 76 ALA HA H 1 4.600 0.014 . . . . . . . . . . 5653 1 941 . 1 1 76 76 ALA H H 1 8.201 0.014 . . . . . . . . . . 5653 1 942 . 1 1 76 76 ALA N N 15 122.768 0.088 . . . . . . . . . . 5653 1 943 . 1 1 76 76 ALA HB1 H 1 1.755 0.011 . . . . . . . . . . 5653 1 944 . 1 1 76 76 ALA HB2 H 1 1.755 0.011 . . . . . . . . . . 5653 1 945 . 1 1 76 76 ALA HB3 H 1 1.755 0.011 . . . . . . . . . . 5653 1 946 . 1 1 77 77 GLY C C 13 173.372 0.000 . . . . . . . . . . 5653 1 947 . 1 1 77 77 GLY CA C 13 45.514 0.208 . . . . . . . . . . 5653 1 948 . 1 1 77 77 GLY H H 1 8.640 0.007 . . . . . . . . . . 5653 1 949 . 1 1 77 77 GLY N N 15 106.477 0.087 . . . . . . . . . . 5653 1 950 . 1 1 77 77 GLY HA2 H 1 4.160 0.013 . . . . . . . . . . 5653 1 951 . 1 1 78 78 GLN C C 13 180.276 0.000 . . . . . . . . . . 5653 1 952 . 1 1 78 78 GLN CA C 13 57.191 0.107 . . . . . . . . . . 5653 1 953 . 1 1 78 78 GLN CB C 13 31.099 0.182 . . . . . . . . . . 5653 1 954 . 1 1 78 78 GLN CD C 13 181.186 0.014 . . . . . . . . . . 5653 1 955 . 1 1 78 78 GLN CG C 13 34.639 0.191 . . . . . . . . . . 5653 1 956 . 1 1 78 78 GLN HA H 1 4.470 0.016 . . . . . . . . . . 5653 1 957 . 1 1 78 78 GLN HB2 H 1 2.220 0.014 . . . . . . . . . . 5653 1 958 . 1 1 78 78 GLN HB3 H 1 2.420 0.015 . . . . . . . . . . 5653 1 959 . 1 1 78 78 GLN HE21 H 1 6.976 0.006 . . . . . . . . . . 5653 1 960 . 1 1 78 78 GLN HE22 H 1 7.768 0.008 . . . . . . . . . . 5653 1 961 . 1 1 78 78 GLN H H 1 7.899 0.014 . . . . . . . . . . 5653 1 962 . 1 1 78 78 GLN N N 15 123.985 0.094 . . . . . . . . . . 5653 1 963 . 1 1 78 78 GLN NE2 N 15 111.174 0.246 . . . . . . . . . . 5653 1 964 . 1 1 78 78 GLN HG2 H 1 2.574 0.020 . . . . . . . . . . 5653 1 stop_ save_