data_17886 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17886 _Entry.Title ; Backbone chemical shift assignments of holo-acyl carrier protein of Leishmania major ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-27 _Entry.Accession_date 2011-08-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ambrish Kumar . . . 17886 2 Avadhesha Surolia . . . 17886 3 Monica Sundd . . . 17886 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'National Institute of Immunology,New Delhi 110067' . 17886 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17886 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 333 17886 '15N chemical shifts' 83 17886 '1H chemical shifts' 519 17886 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 2 . . 2013-04-30 2011-08-27 update BMRB 'update entry citation' 17886 1 . . 2012-02-01 2011-08-27 original author 'original release' 17886 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M5R 'BMRB Entry Tracking System' 17886 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17886 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22278299 _Citation.Full_citation . _Citation.Title 'Backbone and side chain 1H, 15N & 13C chemical shift assignments of the holo-acyl carrier protein (ACP) of Leishmania major' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _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 221 _Citation.Page_last 223 _Citation.Year 2012 _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 Ambrish Kumar . . . 17886 1 2 Avadhesha Surolia . . . 17886 1 3 Monica Sundd . . . 17886 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17886 _Assembly.ID 1 _Assembly.Name 'holo-acyl carrier protein monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'holo acyl carrier protein' 1 $acyl_carrier_protein_polypetide A . yes native no no . . . 17886 1 2 4'-PHOSPHOPANTETHEINE 2 $PNS B . no native no no . . . 17886 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 1 1 1 SER 37 37 HG . 37 SER HG 17886 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acyl_carrier_protein_polypetide _Entity.Sf_category entity _Entity.Sf_framecode acyl_carrier_protein_polypetide _Entity.Entry_ID 17886 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name acyl_carrier_protein_polypetide _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 ; MNDVLTRVLEVVKNFEKVDA SKVTPESHFVKDLGLNSLDV VEVVFAIEQEFILDIPDHDA EKIQSIPDAVEYIAQNPMAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8996.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP E9AD06 . "acyl carrier protein" . . . . . . . . . . . . . . 17886 1 2 no PDB 2M5R . "Solution Structure Of Holo-acyl Carrier Protein Of Leishmania Major" . . . . . 100.00 80 100.00 100.00 5.94e-48 . . . . 17886 1 3 no EMBL CAM45307 . "putative acyl carrier protein [Leishmania braziliensis MHOM/BR/75/M2904]" . . . . . 98.75 150 98.73 98.73 3.42e-46 . . . . 17886 1 4 no EMBL CAM69012 . "putative acyl carrier protein [Leishmania infantum JPCM5]" . . . . . 98.75 150 100.00 100.00 2.98e-47 . . . . 17886 1 5 no EMBL CBZ12089 . "putative acyl carrier protein [Leishmania major strain Friedlin]" . . . . . 98.75 150 98.73 100.00 1.25e-46 . . . . 17886 1 6 no EMBL CBZ35190 . "acyl carrier protein, putative [Leishmania donovani]" . . . . . 98.75 150 100.00 100.00 3.18e-47 . . . . 17886 1 7 no EMBL CCW61043 . "unnamed protein product [Phytomonas sp. isolate EM1]" . . . . . 98.75 148 97.47 98.73 6.82e-46 . . . . 17886 1 8 no GB AIN99409 . "acyl carrier protein, putative [Leishmania panamensis]" . . . . . 98.75 150 98.73 98.73 3.49e-46 . . . . 17886 1 9 no GB EPY25189 . "NADH dehydrogenase (ubiquinone) 1 alpha/beta subcomplex 1 [Strigomonas culicis]" . . . . . 98.75 150 98.73 98.73 2.69e-46 . . . . 17886 1 10 no GB KPI86796 . "acyl carrier protein putative (ACP) [Leptomonas seymouri]" . . . . . 98.75 120 98.73 98.73 1.75e-46 . . . . 17886 1 11 no REF XP_001466301 . "putative acyl carrier protein [Leishmania infantum JPCM5]" . . . . . 98.75 150 100.00 100.00 2.98e-47 . . . . 17886 1 12 no REF XP_001565791 . "putative acyl carrier protein [Leishmania braziliensis MHOM/BR/75/M2904]" . . . . . 98.75 150 98.73 98.73 3.42e-46 . . . . 17886 1 13 no REF XP_003721835 . "putative acyl carrier protein [Leishmania major strain Friedlin]" . . . . . 98.75 150 98.73 100.00 1.25e-46 . . . . 17886 1 14 no REF XP_003861887 . "acyl carrier protein, putative [Leishmania donovani]" . . . . . 98.75 150 100.00 100.00 3.18e-47 . . . . 17886 1 15 no REF XP_010700116 . "acyl carrier protein, putative [Leishmania panamensis]" . . . . . 98.75 150 98.73 98.73 3.49e-46 . . . . 17886 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Carrier of the growing fatty acid chain in fatty acid biosynthesis' 17886 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 . MET . 17886 1 2 . ASN . 17886 1 3 . ASP . 17886 1 4 . VAL . 17886 1 5 . LEU . 17886 1 6 . THR . 17886 1 7 . ARG . 17886 1 8 . VAL . 17886 1 9 . LEU . 17886 1 10 . GLU . 17886 1 11 . VAL . 17886 1 12 . VAL . 17886 1 13 . LYS . 17886 1 14 . ASN . 17886 1 15 . PHE . 17886 1 16 . GLU . 17886 1 17 . LYS . 17886 1 18 . VAL . 17886 1 19 . ASP . 17886 1 20 . ALA . 17886 1 21 . SER . 17886 1 22 . LYS . 17886 1 23 . VAL . 17886 1 24 . THR . 17886 1 25 . PRO . 17886 1 26 . GLU . 17886 1 27 . SER . 17886 1 28 . HIS . 17886 1 29 . PHE . 17886 1 30 . VAL . 17886 1 31 . LYS . 17886 1 32 . ASP . 17886 1 33 . LEU . 17886 1 34 . GLY . 17886 1 35 . LEU . 17886 1 36 . ASN . 17886 1 37 . SER . 17886 1 38 . LEU . 17886 1 39 . ASP . 17886 1 40 . VAL . 17886 1 41 . VAL . 17886 1 42 . GLU . 17886 1 43 . VAL . 17886 1 44 . VAL . 17886 1 45 . PHE . 17886 1 46 . ALA . 17886 1 47 . ILE . 17886 1 48 . GLU . 17886 1 49 . GLN . 17886 1 50 . GLU . 17886 1 51 . PHE . 17886 1 52 . ILE . 17886 1 53 . LEU . 17886 1 54 . ASP . 17886 1 55 . ILE . 17886 1 56 . PRO . 17886 1 57 . ASP . 17886 1 58 . HIS . 17886 1 59 . ASP . 17886 1 60 . ALA . 17886 1 61 . GLU . 17886 1 62 . LYS . 17886 1 63 . ILE . 17886 1 64 . GLN . 17886 1 65 . SER . 17886 1 66 . ILE . 17886 1 67 . PRO . 17886 1 68 . ASP . 17886 1 69 . ALA . 17886 1 70 . VAL . 17886 1 71 . GLU . 17886 1 72 . TYR . 17886 1 73 . ILE . 17886 1 74 . ALA . 17886 1 75 . GLN . 17886 1 76 . ASN . 17886 1 77 . PRO . 17886 1 78 . MET . 17886 1 79 . ALA . 17886 1 80 . LYS . 17886 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 . MET 1 1 17886 1 . ASN 2 2 17886 1 . ASP 3 3 17886 1 . VAL 4 4 17886 1 . LEU 5 5 17886 1 . THR 6 6 17886 1 . ARG 7 7 17886 1 . VAL 8 8 17886 1 . LEU 9 9 17886 1 . GLU 10 10 17886 1 . VAL 11 11 17886 1 . VAL 12 12 17886 1 . LYS 13 13 17886 1 . ASN 14 14 17886 1 . PHE 15 15 17886 1 . GLU 16 16 17886 1 . LYS 17 17 17886 1 . VAL 18 18 17886 1 . ASP 19 19 17886 1 . ALA 20 20 17886 1 . SER 21 21 17886 1 . LYS 22 22 17886 1 . VAL 23 23 17886 1 . THR 24 24 17886 1 . PRO 25 25 17886 1 . GLU 26 26 17886 1 . SER 27 27 17886 1 . HIS 28 28 17886 1 . PHE 29 29 17886 1 . VAL 30 30 17886 1 . LYS 31 31 17886 1 . ASP 32 32 17886 1 . LEU 33 33 17886 1 . GLY 34 34 17886 1 . LEU 35 35 17886 1 . ASN 36 36 17886 1 . SER 37 37 17886 1 . LEU 38 38 17886 1 . ASP 39 39 17886 1 . VAL 40 40 17886 1 . VAL 41 41 17886 1 . GLU 42 42 17886 1 . VAL 43 43 17886 1 . VAL 44 44 17886 1 . PHE 45 45 17886 1 . ALA 46 46 17886 1 . ILE 47 47 17886 1 . GLU 48 48 17886 1 . GLN 49 49 17886 1 . GLU 50 50 17886 1 . PHE 51 51 17886 1 . ILE 52 52 17886 1 . LEU 53 53 17886 1 . ASP 54 54 17886 1 . ILE 55 55 17886 1 . PRO 56 56 17886 1 . ASP 57 57 17886 1 . HIS 58 58 17886 1 . ASP 59 59 17886 1 . ALA 60 60 17886 1 . GLU 61 61 17886 1 . LYS 62 62 17886 1 . ILE 63 63 17886 1 . GLN 64 64 17886 1 . SER 65 65 17886 1 . ILE 66 66 17886 1 . PRO 67 67 17886 1 . ASP 68 68 17886 1 . ALA 69 69 17886 1 . VAL 70 70 17886 1 . GLU 71 71 17886 1 . TYR 72 72 17886 1 . ILE 73 73 17886 1 . ALA 74 74 17886 1 . GLN 75 75 17886 1 . ASN 76 76 17886 1 . PRO 77 77 17886 1 . MET 78 78 17886 1 . ALA 79 79 17886 1 . LYS 80 80 17886 1 stop_ save_ save_PNS _Entity.Sf_category entity _Entity.Sf_framecode PNS _Entity.Entry_ID 17886 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PNS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . PNS . 17886 2 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 17886 _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 $acyl_carrier_protein_polypetide . 347515 organism . 'Leishmania major' 'Leishmania major' . . Eukaryota . Leishmania major Friedlin . . . . . . . . . . . . . . . acp . . . . 17886 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 17886 _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 $acyl_carrier_protein_polypetide . 'recombinant technology' 'Leishmania major' . . . Leishmania major Friedlin . . . . . . . . . . . . . . . 'pET 28a(+)' . . . . . . 17886 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 17886 _Chem_comp.ID PNS _Chem_comp.Provenance . _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 29 13:00:15 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 17886 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17886 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 17886 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 17886 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 17886 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 17886 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 17886 PNS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17886 PNS N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 17886 PNS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O23 . O23 . . O . . N 0 . . . . no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 17886 PNS P24 . P24 . . P . . N 0 . . . . no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 17886 PNS O25 . O25 . . O . . N 0 . . . . no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 17886 PNS O26 . O26 . . O . . N 0 . . . . no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 17886 PNS O27 . O27 . . O . . N 0 . . . . no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 17886 PNS C28 . C28 . . C . . N 0 . . . . no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 17886 PNS C29 . C29 . . C . . N 0 . . . . no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 17886 PNS C30 . C30 . . C . . N 0 . . . . no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 17886 PNS C31 . C31 . . C . . N 0 . . . . no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 17886 PNS C32 . C32 . . C . . R 0 . . . . no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 17886 PNS O33 . O33 . . O . . N 0 . . . . no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 17886 PNS C34 . C34 . . C . . N 0 . . . . no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 17886 PNS O35 . O35 . . O . . N 0 . . . . no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 17886 PNS N36 . N36 . . N . . N 0 . . . . no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 17886 PNS C37 . C37 . . C . . N 0 . . . . no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 17886 PNS C38 . C38 . . C . . N 0 . . . . no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 17886 PNS C39 . C39 . . C . . N 0 . . . . no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 17886 PNS O40 . O40 . . O . . N 0 . . . . no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 17886 PNS N41 . N41 . . N . . N 0 . . . . no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 17886 PNS C42 . C42 . . C . . N 0 . . . . no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 17886 PNS C43 . C43 . . C . . N 0 . . . . no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 17886 PNS S44 . S44 . . S . . N 0 . . . . no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 17886 PNS HOP1 . HOP1 . . H . . N 0 . . . . no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 17886 PNS HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 17886 PNS H282 . H282 . . H . . N 0 . . . . no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 17886 PNS H281 . H281 . . H . . N 0 . . . . no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 17886 PNS H303 . H303 . . H . . N 0 . . . . no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 17886 PNS H302 . H302 . . H . . N 0 . . . . no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 17886 PNS H301 . H301 . . H . . N 0 . . . . no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 17886 PNS H313 . H313 . . H . . N 0 . . . . no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 17886 PNS H312 . H312 . . H . . N 0 . . . . no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 17886 PNS H311 . H311 . . H . . N 0 . . . . no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 17886 PNS H32 . H32 . . H . . N 0 . . . . no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 17886 PNS H33 . H33 . . H . . N 0 . . . . no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 17886 PNS H36 . H36 . . H . . N 0 . . . . no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 17886 PNS H372 . H372 . . H . . N 0 . . . . no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 17886 PNS H371 . H371 . . H . . N 0 . . . . no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 17886 PNS H382 . H382 . . H . . N 0 . . . . no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 17886 PNS H381 . H381 . . H . . N 0 . . . . no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 17886 PNS H41 . H41 . . H . . N 0 . . . . no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 17886 PNS H422 . H422 . . H . . N 0 . . . . no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 17886 PNS H421 . H421 . . H . . N 0 . . . . no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 17886 PNS H431 . H431 . . H . . N 0 . . . . no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 17886 PNS H432 . H432 . . H . . N 0 . . . . no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 17886 PNS H44 . H44 . . H . . N 0 . . . . no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 17886 PNS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O23 P24 no N 1 . 17886 PNS 2 . SING O23 HOP1 no N 2 . 17886 PNS 3 . SING P24 O25 no N 3 . 17886 PNS 4 . DOUB P24 O26 no N 4 . 17886 PNS 5 . SING P24 O27 no N 5 . 17886 PNS 6 . SING O25 HOP2 no N 6 . 17886 PNS 7 . SING O27 C28 no N 7 . 17886 PNS 8 . SING C28 C29 no N 8 . 17886 PNS 9 . SING C28 H282 no N 9 . 17886 PNS 10 . SING C28 H281 no N 10 . 17886 PNS 11 . SING C29 C30 no N 11 . 17886 PNS 12 . SING C29 C31 no N 12 . 17886 PNS 13 . SING C29 C32 no N 13 . 17886 PNS 14 . SING C30 H303 no N 14 . 17886 PNS 15 . SING C30 H302 no N 15 . 17886 PNS 16 . SING C30 H301 no N 16 . 17886 PNS 17 . SING C31 H313 no N 17 . 17886 PNS 18 . SING C31 H312 no N 18 . 17886 PNS 19 . SING C31 H311 no N 19 . 17886 PNS 20 . SING C32 O33 no N 20 . 17886 PNS 21 . SING C32 C34 no N 21 . 17886 PNS 22 . SING C32 H32 no N 22 . 17886 PNS 23 . SING O33 H33 no N 23 . 17886 PNS 24 . DOUB C34 O35 no N 24 . 17886 PNS 25 . SING C34 N36 no N 25 . 17886 PNS 26 . SING N36 C37 no N 26 . 17886 PNS 27 . SING N36 H36 no N 27 . 17886 PNS 28 . SING C37 C38 no N 28 . 17886 PNS 29 . SING C37 H372 no N 29 . 17886 PNS 30 . SING C37 H371 no N 30 . 17886 PNS 31 . SING C38 C39 no N 31 . 17886 PNS 32 . SING C38 H382 no N 32 . 17886 PNS 33 . SING C38 H381 no N 33 . 17886 PNS 34 . DOUB C39 O40 no N 34 . 17886 PNS 35 . SING C39 N41 no N 35 . 17886 PNS 36 . SING N41 C42 no N 36 . 17886 PNS 37 . SING N41 H41 no N 37 . 17886 PNS 38 . SING C42 C43 no N 38 . 17886 PNS 39 . SING C42 H422 no N 39 . 17886 PNS 40 . SING C42 H421 no N 40 . 17886 PNS 41 . SING C43 S44 no N 41 . 17886 PNS 42 . SING C43 H431 no N 42 . 17886 PNS 43 . SING C43 H432 no N 43 . 17886 PNS 44 . SING S44 H44 no N 44 . 17886 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17886 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'In sample protease inhibitor coocktail (from Sigma)was used to avoid protease degradation' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 acyl_carrier_protein_polypetide 'natural abundance' . . 1 $acyl_carrier_protein_polypetide . . 2 . . mM . . . . 17886 1 2 4'-PHOSPHOPANTETHEINE 'natural abundance' . . 2 $PNS . . 2 . . mM . . . . 17886 1 3 'sodium phosphate' '[U-99% 13C; U-99% 15N]' . . . . . . . 1 2 mM . . . . 17886 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17886 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17886 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17886 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 17886 1 pH 6.0 0.1 pH 17886 1 pressure 1 . atm 17886 1 temperature 293 . K 17886 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17886 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17886 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17886 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17886 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17886 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 17886 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 17886 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17886 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17886 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17886 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17886 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17886 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17886 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17886 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17886 _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 C 13 DSS 'methyl protons' . . . . ppm . external indirect . . . . . . . . . . 17886 1 H 1 DSS 'methyl protons' . . . . ppm . external direct 1.0 . . . . . . . . . 17886 1 N 15 DSS 'methyl protons' . . . . ppm . external indirect . . . . . . . . . . 17886 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17886 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17886 1 2 '3D HNCACB' . . . 17886 1 3 '3D CBCA(CO)NH' . . . 17886 1 4 '3D HNCA' . . . 17886 1 5 '3D HNCO' . . . 17886 1 6 '3D C(CO)NH' . . . 17886 1 7 '3D 1H-15N TOCSY' . . . 17886 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 MET H H 1 8.449 0.020 . 1 . . . . 1 MET H . 17886 1 2 . 1 1 1 1 MET HA H 1 3.975 0.020 . 1 . . . . 1 MET HA . 17886 1 3 . 1 1 1 1 MET HB2 H 1 2.362 0.020 . 2 . . . . 1 MET HB2 . 17886 1 4 . 1 1 1 1 MET HB3 H 1 1.952 0.020 . 2 . . . . 1 MET HB3 . 17886 1 5 . 1 1 1 1 MET C C 13 176.092 0.3 . 1 . . . . 1 MET C . 17886 1 6 . 1 1 1 1 MET CA C 13 57.401 0.3 . 1 . . . . 1 MET CA . 17886 1 7 . 1 1 1 1 MET CB C 13 31.764 0.3 . 1 . . . . 1 MET CB . 17886 1 8 . 1 1 1 1 MET N N 15 119.039 0.3 . 1 . . . . 1 MET N . 17886 1 9 . 1 1 2 2 ASN H H 1 8.218 0.020 . 1 . . . . 2 ASN H . 17886 1 10 . 1 1 2 2 ASN HA H 1 4.495 0.020 . 1 . . . . 2 ASN HA . 17886 1 11 . 1 1 2 2 ASN HB2 H 1 2.696 0.020 . 1 . . . . 2 ASN HB2 . 17886 1 12 . 1 1 2 2 ASN HB3 H 1 2.696 0.020 . 1 . . . . 2 ASN HB3 . 17886 1 13 . 1 1 2 2 ASN HD21 H 1 7.74 0.020 . 1 . . . . 2 ASN HD21 . 17886 1 14 . 1 1 2 2 ASN HD22 H 1 6.87 0.020 . 1 . . . . 2 ASN HD22 . 17886 1 15 . 1 1 2 2 ASN C C 13 173.846 0.3 . 1 . . . . 2 ASN C . 17886 1 16 . 1 1 2 2 ASN CA C 13 55.329 0.3 . 1 . . . . 2 ASN CA . 17886 1 17 . 1 1 2 2 ASN CB C 13 38.455 0.3 . 1 . . . . 2 ASN CB . 17886 1 18 . 1 1 2 2 ASN N N 15 118.163 0.3 . 1 . . . . 2 ASN N . 17886 1 19 . 1 1 2 2 ASN ND2 N 15 113.017 0.3 . 1 . . . . 2 ASN ND2 . 17886 1 20 . 1 1 3 3 ASP H H 1 8.212 0.020 . 1 . . . . 3 ASP H . 17886 1 21 . 1 1 3 3 ASP HA H 1 4.454 0.020 . 1 . . . . 3 ASP HA . 17886 1 22 . 1 1 3 3 ASP HB2 H 1 2.858 0.020 . 2 . . . . 3 ASP HB2 . 17886 1 23 . 1 1 3 3 ASP HB3 H 1 2.732 0.020 . 2 . . . . 3 ASP HB3 . 17886 1 24 . 1 1 3 3 ASP C C 13 174.914 0.3 . 1 . . . . 3 ASP C . 17886 1 25 . 1 1 3 3 ASP CA C 13 55.405 0.3 . 1 . . . . 3 ASP CA . 17886 1 26 . 1 1 3 3 ASP CB C 13 40.494 0.3 . 1 . . . . 3 ASP CB . 17886 1 27 . 1 1 3 3 ASP N N 15 121.548 0.3 . 1 . . . . 3 ASP N . 17886 1 28 . 1 1 4 4 VAL H H 1 7.900 0.020 . 1 . . . . 4 VAL H . 17886 1 29 . 1 1 4 4 VAL HA H 1 3.656 0.020 . 1 . . . . 4 VAL HA . 17886 1 30 . 1 1 4 4 VAL HB H 1 2.031 0.020 . 1 . . . . 4 VAL HB . 17886 1 31 . 1 1 4 4 VAL HG11 H 1 0.775 0.020 . 1 . . . . 4 VAL HG11 . 17886 1 32 . 1 1 4 4 VAL HG12 H 1 0.775 0.020 . 1 . . . . 4 VAL HG12 . 17886 1 33 . 1 1 4 4 VAL HG13 H 1 0.775 0.020 . 1 . . . . 4 VAL HG13 . 17886 1 34 . 1 1 4 4 VAL HG21 H 1 0.744 0.020 . 1 . . . . 4 VAL HG21 . 17886 1 35 . 1 1 4 4 VAL HG22 H 1 0.744 0.020 . 1 . . . . 4 VAL HG22 . 17886 1 36 . 1 1 4 4 VAL HG23 H 1 0.744 0.020 . 1 . . . . 4 VAL HG23 . 17886 1 37 . 1 1 4 4 VAL C C 13 174.803 0.3 . 1 . . . . 4 VAL C . 17886 1 38 . 1 1 4 4 VAL CA C 13 66.969 0.3 . 1 . . . . 4 VAL CA . 17886 1 39 . 1 1 4 4 VAL CB C 13 31.396 0.3 . 1 . . . . 4 VAL CB . 17886 1 40 . 1 1 4 4 VAL CG1 C 13 21.992 0.3 . 1 . . . . 4 VAL CG1 . 17886 1 41 . 1 1 4 4 VAL CG2 C 13 21.992 0.3 . 1 . . . . 4 VAL CG2 . 17886 1 42 . 1 1 4 4 VAL N N 15 119.595 0.3 . 1 . . . . 4 VAL N . 17886 1 43 . 1 1 5 5 LEU H H 1 8.292 0.020 . 1 . . . . 5 LEU H . 17886 1 44 . 1 1 5 5 LEU HA H 1 3.893 0.020 . 1 . . . . 5 LEU HA . 17886 1 45 . 1 1 5 5 LEU HB2 H 1 1.941 0.020 . 2 . . . . 5 LEU HB2 . 17886 1 46 . 1 1 5 5 LEU HB3 H 1 1.513 0.020 . 2 . . . . 5 LEU HB3 . 17886 1 47 . 1 1 5 5 LEU HD11 H 1 0.915 0.020 . 1 . . . . 5 LEU HD11 . 17886 1 48 . 1 1 5 5 LEU HD12 H 1 0.915 0.020 . 1 . . . . 5 LEU HD12 . 17886 1 49 . 1 1 5 5 LEU HD13 H 1 0.915 0.020 . 1 . . . . 5 LEU HD13 . 17886 1 50 . 1 1 5 5 LEU HD21 H 1 0.836 0.020 . 1 . . . . 5 LEU HD21 . 17886 1 51 . 1 1 5 5 LEU HD22 H 1 0.836 0.020 . 1 . . . . 5 LEU HD22 . 17886 1 52 . 1 1 5 5 LEU HD23 H 1 0.836 0.020 . 1 . . . . 5 LEU HD23 . 17886 1 53 . 1 1 5 5 LEU C C 13 174.872 0.3 . 1 . . . . 5 LEU C . 17886 1 54 . 1 1 5 5 LEU CA C 13 58.727 0.3 . 1 . . . . 5 LEU CA . 17886 1 55 . 1 1 5 5 LEU CB C 13 40.743 0.3 . 1 . . . . 5 LEU CB . 17886 1 56 . 1 1 5 5 LEU CG C 13 23.393 0.3 . 1 . . . . 5 LEU CG . 17886 1 57 . 1 1 5 5 LEU CD1 C 13 25.834 0.3 . 1 . . . . 5 LEU CD1 . 17886 1 58 . 1 1 5 5 LEU CD2 C 13 25.728 0.3 . 1 . . . . 5 LEU CD2 . 17886 1 59 . 1 1 5 5 LEU N N 15 119.430 0.3 . 1 . . . . 5 LEU N . 17886 1 60 . 1 1 6 6 THR H H 1 8.218 0.020 . 1 . . . . 6 THR H . 17886 1 61 . 1 1 6 6 THR HA H 1 4.193 0.020 . 1 . . . . 6 THR HA . 17886 1 62 . 1 1 6 6 THR HB H 1 3.674 0.020 . 1 . . . . 6 THR HB . 17886 1 63 . 1 1 6 6 THR HG21 H 1 1.164 0.020 . 1 . . . . 6 THR HG21 . 17886 1 64 . 1 1 6 6 THR HG22 H 1 1.164 0.020 . 1 . . . . 6 THR HG22 . 17886 1 65 . 1 1 6 6 THR HG23 H 1 1.164 0.020 . 1 . . . . 6 THR HG23 . 17886 1 66 . 1 1 6 6 THR C C 13 173.832 0.3 . 1 . . . . 6 THR C . 17886 1 67 . 1 1 6 6 THR CA C 13 68.748 0.3 . 1 . . . . 6 THR CA . 17886 1 68 . 1 1 6 6 THR CB C 13 67.050 0.3 . 1 . . . . 6 THR CB . 17886 1 69 . 1 1 6 6 THR CG2 C 13 21.347 0.3 . 1 . . . . 6 THR CG2 . 17886 1 70 . 1 1 6 6 THR N N 15 113.371 0.3 . 1 . . . . 6 THR N . 17886 1 71 . 1 1 7 7 ARG H H 1 7.590 0.020 . 1 . . . . 7 ARG H . 17886 1 72 . 1 1 7 7 ARG HA H 1 4.012 0.020 . 1 . . . . 7 ARG HA . 17886 1 73 . 1 1 7 7 ARG HB2 H 1 1.929 0.020 . 2 . . . . 7 ARG HB2 . 17886 1 74 . 1 1 7 7 ARG HB3 H 1 1.768 0.020 . 2 . . . . 7 ARG HB3 . 17886 1 75 . 1 1 7 7 ARG HG2 H 1 1.622 0.020 . 2 . . . . 7 ARG HG2 . 17886 1 76 . 1 1 7 7 ARG HG3 H 1 1.461 0.020 . 2 . . . . 7 ARG HG3 . 17886 1 77 . 1 1 7 7 ARG HD2 H 1 3.468 0.020 . 1 . . . . 7 ARG HD2 . 17886 1 78 . 1 1 7 7 ARG C C 13 176.286 0.3 . 1 . . . . 7 ARG C . 17886 1 79 . 1 1 7 7 ARG CA C 13 59.327 0.3 . 1 . . . . 7 ARG CA . 17886 1 80 . 1 1 7 7 ARG CB C 13 32.630 0.3 . 1 . . . . 7 ARG CB . 17886 1 81 . 1 1 7 7 ARG CG C 13 27.335 0.3 . 1 . . . . 7 ARG CG . 17886 1 82 . 1 1 7 7 ARG CD C 13 44.703 0.3 . 1 . . . . 7 ARG CD . 17886 1 83 . 1 1 7 7 ARG N N 15 119.802 0.3 . 1 . . . . 7 ARG N . 17886 1 84 . 1 1 8 8 VAL H H 1 8.783 0.020 . 1 . . . . 8 VAL H . 17886 1 85 . 1 1 8 8 VAL HA H 1 3.486 0.020 . 1 . . . . 8 VAL HA . 17886 1 86 . 1 1 8 8 VAL HB H 1 2.170 0.020 . 1 . . . . 8 VAL HB . 17886 1 87 . 1 1 8 8 VAL HG11 H 1 1.018 0.020 . 1 . . . . 8 VAL HG11 . 17886 1 88 . 1 1 8 8 VAL HG12 H 1 1.018 0.020 . 1 . . . . 8 VAL HG12 . 17886 1 89 . 1 1 8 8 VAL HG13 H 1 1.018 0.020 . 1 . . . . 8 VAL HG13 . 17886 1 90 . 1 1 8 8 VAL HG21 H 1 0.891 0.020 . 1 . . . . 8 VAL HG21 . 17886 1 91 . 1 1 8 8 VAL HG22 H 1 0.891 0.020 . 1 . . . . 8 VAL HG22 . 17886 1 92 . 1 1 8 8 VAL HG23 H 1 0.891 0.020 . 1 . . . . 8 VAL HG23 . 17886 1 93 . 1 1 8 8 VAL C C 13 174.761 0.3 . 1 . . . . 8 VAL C . 17886 1 94 . 1 1 8 8 VAL CA C 13 67.873 0.3 . 1 . . . . 8 VAL CA . 17886 1 95 . 1 1 8 8 VAL CB C 13 31.049 0.3 . 1 . . . . 8 VAL CB . 17886 1 96 . 1 1 8 8 VAL CG1 C 13 24.687 0.3 . 1 . . . . 8 VAL CG1 . 17886 1 97 . 1 1 8 8 VAL CG2 C 13 22.930 0.3 . 1 . . . . 8 VAL CG2 . 17886 1 98 . 1 1 8 8 VAL N N 15 119.732 0.3 . 1 . . . . 8 VAL N . 17886 1 99 . 1 1 9 9 LEU H H 1 8.798 0.020 . 1 . . . . 9 LEU H . 17886 1 100 . 1 1 9 9 LEU HA H 1 3.678 0.020 . 1 . . . . 9 LEU HA . 17886 1 101 . 1 1 9 9 LEU HB2 H 1 2.035 0.020 . 2 . . . . 9 LEU HB2 . 17886 1 102 . 1 1 9 9 LEU HB3 H 1 1.156 0.020 . 2 . . . . 9 LEU HB3 . 17886 1 103 . 1 1 9 9 LEU HG H 1 1.691 0.020 . 1 . . . . 9 LEU HG . 17886 1 104 . 1 1 9 9 LEU HD11 H 1 0.733 0.020 . 1 . . . . 9 LEU HD11 . 17886 1 105 . 1 1 9 9 LEU HD12 H 1 0.733 0.020 . 1 . . . . 9 LEU HD12 . 17886 1 106 . 1 1 9 9 LEU HD13 H 1 0.733 0.020 . 1 . . . . 9 LEU HD13 . 17886 1 107 . 1 1 9 9 LEU HD21 H 1 0.579 0.020 . 1 . . . . 9 LEU HD21 . 17886 1 108 . 1 1 9 9 LEU HD22 H 1 0.579 0.020 . 1 . . . . 9 LEU HD22 . 17886 1 109 . 1 1 9 9 LEU HD23 H 1 0.579 0.020 . 1 . . . . 9 LEU HD23 . 17886 1 110 . 1 1 9 9 LEU C C 13 175.773 0.3 . 1 . . . . 9 LEU C . 17886 1 111 . 1 1 9 9 LEU CA C 13 58.736 0.3 . 1 . . . . 9 LEU CA . 17886 1 112 . 1 1 9 9 LEU CB C 13 42.134 0.3 . 1 . . . . 9 LEU CB . 17886 1 113 . 1 1 9 9 LEU CG C 13 26.536 0.3 . 1 . . . . 9 LEU CG . 17886 1 114 . 1 1 9 9 LEU CD1 C 13 24.177 0.3 . 1 . . . . 9 LEU CD1 . 17886 1 115 . 1 1 9 9 LEU CD2 C 13 23.993 0.3 . 1 . . . . 9 LEU CD2 . 17886 1 116 . 1 1 9 9 LEU N N 15 118.029 0.3 . 1 . . . . 9 LEU N . 17886 1 117 . 1 1 10 10 GLU H H 1 7.528 0.020 . 1 . . . . 10 GLU H . 17886 1 118 . 1 1 10 10 GLU HA H 1 3.827 0.020 . 1 . . . . 10 GLU HA . 17886 1 119 . 1 1 10 10 GLU HB2 H 1 2.014 0.020 . 1 . . . . 10 GLU HB2 . 17886 1 120 . 1 1 10 10 GLU HB3 H 1 2.014 0.020 . 1 . . . . 10 GLU HB3 . 17886 1 121 . 1 1 10 10 GLU HG2 H 1 2.251 0.020 . 1 . . . . 10 GLU HG2 . 17886 1 122 . 1 1 10 10 GLU HG3 H 1 2.251 0.020 . 1 . . . . 10 GLU HG3 . 17886 1 123 . 1 1 10 10 GLU C C 13 175.911 0.3 . 1 . . . . 10 GLU C . 17886 1 124 . 1 1 10 10 GLU CA C 13 59.160 0.3 . 1 . . . . 10 GLU CA . 17886 1 125 . 1 1 10 10 GLU CB C 13 29.161 0.3 . 1 . . . . 10 GLU CB . 17886 1 126 . 1 1 10 10 GLU CG C 13 35.706 0.3 . 1 . . . . 10 GLU CG . 17886 1 127 . 1 1 10 10 GLU N N 15 116.181 0.3 . 1 . . . . 10 GLU N . 17886 1 128 . 1 1 11 11 VAL H H 1 7.684 0.020 . 1 . . . . 11 VAL H . 17886 1 129 . 1 1 11 11 VAL HA H 1 3.601 0.020 . 1 . . . . 11 VAL HA . 17886 1 130 . 1 1 11 11 VAL HB H 1 2.140 0.020 . 1 . . . . 11 VAL HB . 17886 1 131 . 1 1 11 11 VAL HG11 H 1 0.997 0.020 . 1 . . . . 11 VAL HG11 . 17886 1 132 . 1 1 11 11 VAL HG12 H 1 0.997 0.020 . 1 . . . . 11 VAL HG12 . 17886 1 133 . 1 1 11 11 VAL HG13 H 1 0.997 0.020 . 1 . . . . 11 VAL HG13 . 17886 1 134 . 1 1 11 11 VAL HG21 H 1 0.777 0.020 . 1 . . . . 11 VAL HG21 . 17886 1 135 . 1 1 11 11 VAL HG22 H 1 0.777 0.020 . 1 . . . . 11 VAL HG22 . 17886 1 136 . 1 1 11 11 VAL HG23 H 1 0.777 0.020 . 1 . . . . 11 VAL HG23 . 17886 1 137 . 1 1 11 11 VAL C C 13 174.290 0.3 . 1 . . . . 11 VAL C . 17886 1 138 . 1 1 11 11 VAL CA C 13 65.986 0.3 . 1 . . . . 11 VAL CA . 17886 1 139 . 1 1 11 11 VAL CB C 13 31.349 0.3 . 1 . . . . 11 VAL CB . 17886 1 140 . 1 1 11 11 VAL CG1 C 13 22.842 0.3 . 1 . . . . 11 VAL CG1 . 17886 1 141 . 1 1 11 11 VAL CG2 C 13 22.771 0.3 . 1 . . . . 11 VAL CG2 . 17886 1 142 . 1 1 11 11 VAL N N 15 118.229 0.3 . 1 . . . . 11 VAL N . 17886 1 143 . 1 1 12 12 VAL H H 1 8.132 0.020 . 1 . . . . 12 VAL H . 17886 1 144 . 1 1 12 12 VAL HA H 1 4.765 0.020 . 1 . . . . 12 VAL HA . 17886 1 145 . 1 1 12 12 VAL HB H 1 3.441 0.020 . 1 . . . . 12 VAL HB . 17886 1 146 . 1 1 12 12 VAL HG11 H 1 0.996 0.020 . 1 . . . . 12 VAL HG11 . 17886 1 147 . 1 1 12 12 VAL HG12 H 1 0.996 0.020 . 1 . . . . 12 VAL HG12 . 17886 1 148 . 1 1 12 12 VAL HG13 H 1 0.996 0.020 . 1 . . . . 12 VAL HG13 . 17886 1 149 . 1 1 12 12 VAL HG21 H 1 0.853 0.020 . 1 . . . . 12 VAL HG21 . 17886 1 150 . 1 1 12 12 VAL HG22 H 1 0.853 0.020 . 1 . . . . 12 VAL HG22 . 17886 1 151 . 1 1 12 12 VAL HG23 H 1 0.853 0.020 . 1 . . . . 12 VAL HG23 . 17886 1 152 . 1 1 12 12 VAL CA C 13 67.204 0.3 . 1 . . . . 12 VAL CA . 17886 1 153 . 1 1 12 12 VAL CB C 13 31.272 0.3 . 1 . . . . 12 VAL CB . 17886 1 154 . 1 1 12 12 VAL CG1 C 13 22.939 0.3 . 1 . . . . 12 VAL CG1 . 17886 1 155 . 1 1 12 12 VAL N N 15 118.204 0.3 . 1 . . . . 12 VAL N . 17886 1 156 . 1 1 13 13 LYS H H 1 8.542 0.020 . 1 . . . . 13 LYS H . 17886 1 157 . 1 1 13 13 LYS HB2 H 1 1.813 0.020 . 2 . . . . 13 LYS HB2 . 17886 1 158 . 1 1 13 13 LYS HB3 H 1 1.714 0.020 . 2 . . . . 13 LYS HB3 . 17886 1 159 . 1 1 13 13 LYS HG2 H 1 1.315 0.020 . 2 . . . . 13 LYS HG2 . 17886 1 160 . 1 1 13 13 LYS HG3 H 1 1.172 0.020 . 2 . . . . 13 LYS HG3 . 17886 1 161 . 1 1 13 13 LYS HD2 H 1 1.542 0.020 . 1 . . . . 13 LYS HD2 . 17886 1 162 . 1 1 13 13 LYS C C 13 174.401 0.3 . 1 . . . . 13 LYS C . 17886 1 163 . 1 1 13 13 LYS CA C 13 60.190 0.3 . 1 . . . . 13 LYS CA . 17886 1 164 . 1 1 13 13 LYS CB C 13 32.613 0.3 . 1 . . . . 13 LYS CB . 17886 1 165 . 1 1 13 13 LYS CG C 13 27.182 0.3 . 1 . . . . 13 LYS CG . 17886 1 166 . 1 1 13 13 LYS CD C 13 29.526 0.3 . 1 . . . . 13 LYS CD . 17886 1 167 . 1 1 13 13 LYS CE C 13 41.666 0.3 . 1 . . . . 13 LYS CE . 17886 1 168 . 1 1 13 13 LYS N N 15 115.041 0.3 . 1 . . . . 13 LYS N . 17886 1 169 . 1 1 14 14 ASN H H 1 7.380 0.020 . 1 . . . . 14 ASN H . 17886 1 170 . 1 1 14 14 ASN HA H 1 4.561 0.020 . 1 . . . . 14 ASN HA . 17886 1 171 . 1 1 14 14 ASN HB2 H 1 2.825 0.020 . 2 . . . . 14 ASN HB2 . 17886 1 172 . 1 1 14 14 ASN HB3 H 1 2.743 0.020 . 2 . . . . 14 ASN HB3 . 17886 1 173 . 1 1 14 14 ASN HD21 H 1 7.684 0.020 . 1 . . . . 14 ASN HD21 . 17886 1 174 . 1 1 14 14 ASN HD22 H 1 6.859 0.020 . 1 . . . . 14 ASN HD22 . 17886 1 175 . 1 1 14 14 ASN C C 13 172.045 0.3 . 1 . . . . 14 ASN C . 17886 1 176 . 1 1 14 14 ASN CA C 13 53.210 0.3 . 1 . . . . 14 ASN CA . 17886 1 177 . 1 1 14 14 ASN CB C 13 39.011 0.3 . 1 . . . . 14 ASN CB . 17886 1 178 . 1 1 14 14 ASN N N 15 113.638 0.3 . 1 . . . . 14 ASN N . 17886 1 179 . 1 1 14 14 ASN ND2 N 15 113.834 0.3 . 1 . . . . 14 ASN ND2 . 17886 1 180 . 1 1 15 15 PHE H H 1 7.637 0.020 . 1 . . . . 15 PHE H . 17886 1 181 . 1 1 15 15 PHE HA H 1 4.419 0.020 . 1 . . . . 15 PHE HA . 17886 1 182 . 1 1 15 15 PHE HB2 H 1 3.076 0.020 . 2 . . . . 15 PHE HB2 . 17886 1 183 . 1 1 15 15 PHE HB3 H 1 3.051 0.020 . 2 . . . . 15 PHE HB3 . 17886 1 184 . 1 1 15 15 PHE HD1 H 1 7.187 0.020 . 1 . . . . 15 PHE HD1 . 17886 1 185 . 1 1 15 15 PHE HZ H 1 7.133 0.020 . 1 . . . . 15 PHE HZ . 17886 1 186 . 1 1 15 15 PHE C C 13 175.315 0.3 . 1 . . . . 15 PHE C . 17886 1 187 . 1 1 15 15 PHE CA C 13 58.685 0.3 . 1 . . . . 15 PHE CA . 17886 1 188 . 1 1 15 15 PHE CB C 13 38.748 0.3 . 1 . . . . 15 PHE CB . 17886 1 189 . 1 1 15 15 PHE CD1 C 13 131.432 0.3 . 1 . . . . 15 PHE CD1 . 17886 1 190 . 1 1 15 15 PHE CD2 C 13 131.534 0.3 . 1 . . . . 15 PHE CD2 . 17886 1 191 . 1 1 15 15 PHE CE1 C 13 131.191 0.3 . 1 . . . . 15 PHE CE1 . 17886 1 192 . 1 1 15 15 PHE CZ C 13 129.839 0.3 . 1 . . . . 15 PHE CZ . 17886 1 193 . 1 1 15 15 PHE N N 15 124.110 0.3 . 1 . . . . 15 PHE N . 17886 1 194 . 1 1 16 16 GLU H H 1 8.532 0.020 . 1 . . . . 16 GLU H . 17886 1 195 . 1 1 16 16 GLU HA H 1 3.862 0.020 . 1 . . . . 16 GLU HA . 17886 1 196 . 1 1 16 16 GLU HB2 H 1 1.820 0.020 . 2 . . . . 16 GLU HB2 . 17886 1 197 . 1 1 16 16 GLU HB3 H 1 1.689 0.020 . 2 . . . . 16 GLU HB3 . 17886 1 198 . 1 1 16 16 GLU HG2 H 1 2.049 0.020 . 2 . . . . 16 GLU HG2 . 17886 1 199 . 1 1 16 16 GLU HG3 H 1 2.039 0.020 . 2 . . . . 16 GLU HG3 . 17886 1 200 . 1 1 16 16 GLU C C 13 173.999 0.3 . 1 . . . . 16 GLU C . 17886 1 201 . 1 1 16 16 GLU CA C 13 59.446 0.3 . 1 . . . . 16 GLU CA . 17886 1 202 . 1 1 16 16 GLU CB C 13 29.169 0.3 . 1 . . . . 16 GLU CB . 17886 1 203 . 1 1 16 16 GLU CG C 13 35.706 0.3 . 1 . . . . 16 GLU CG . 17886 1 204 . 1 1 16 16 GLU N N 15 127.935 0.3 . 1 . . . . 16 GLU N . 17886 1 205 . 1 1 17 17 LYS H H 1 6.212 0.020 . 1 . . . . 17 LYS H . 17886 1 206 . 1 1 17 17 LYS HA H 1 4.071 0.020 . 1 . . . . 17 LYS HA . 17886 1 207 . 1 1 17 17 LYS HB2 H 1 1.899 0.020 . 2 . . . . 17 LYS HB2 . 17886 1 208 . 1 1 17 17 LYS HB3 H 1 1.337 0.020 . 2 . . . . 17 LYS HB3 . 17886 1 209 . 1 1 17 17 LYS HG3 H 1 1.284 0.020 . 1 . . . . 17 LYS HG3 . 17886 1 210 . 1 1 17 17 LYS HD2 H 1 1.622 0.020 . 2 . . . . 17 LYS HD2 . 17886 1 211 . 1 1 17 17 LYS HD3 H 1 1.541 0.020 . 2 . . . . 17 LYS HD3 . 17886 1 212 . 1 1 17 17 LYS HE2 H 1 2.931 0.020 . 1 . . . . 17 LYS HE2 . 17886 1 213 . 1 1 17 17 LYS C C 13 173.347 0.3 . 1 . . . . 17 LYS C . 17886 1 214 . 1 1 17 17 LYS CA C 13 56.410 0.3 . 1 . . . . 17 LYS CA . 17886 1 215 . 1 1 17 17 LYS CB C 13 32.991 0.3 . 1 . . . . 17 LYS CB . 17886 1 216 . 1 1 17 17 LYS CG C 13 25.443 0.3 . 1 . . . . 17 LYS CG . 17886 1 217 . 1 1 17 17 LYS CD C 13 28.915 0.3 . 1 . . . . 17 LYS CD . 17886 1 218 . 1 1 17 17 LYS CE C 13 32.890 0.3 . 1 . . . . 17 LYS CE . 17886 1 219 . 1 1 17 17 LYS N N 15 112.927 0.3 . 1 . . . . 17 LYS N . 17886 1 220 . 1 1 18 18 VAL H H 1 7.669 0.020 . 1 . . . . 18 VAL H . 17886 1 221 . 1 1 18 18 VAL HA H 1 3.899 0.020 . 1 . . . . 18 VAL HA . 17886 1 222 . 1 1 18 18 VAL HB H 1 2.366 0.020 . 1 . . . . 18 VAL HB . 17886 1 223 . 1 1 18 18 VAL HG11 H 1 1.005 0.020 . 1 . . . . 18 VAL HG11 . 17886 1 224 . 1 1 18 18 VAL HG12 H 1 1.005 0.020 . 1 . . . . 18 VAL HG12 . 17886 1 225 . 1 1 18 18 VAL HG13 H 1 1.005 0.020 . 1 . . . . 18 VAL HG13 . 17886 1 226 . 1 1 18 18 VAL HG21 H 1 0.706 0.020 . 1 . . . . 18 VAL HG21 . 17886 1 227 . 1 1 18 18 VAL HG22 H 1 0.706 0.020 . 1 . . . . 18 VAL HG22 . 17886 1 228 . 1 1 18 18 VAL HG23 H 1 0.706 0.020 . 1 . . . . 18 VAL HG23 . 17886 1 229 . 1 1 18 18 VAL C C 13 171.948 0.3 . 1 . . . . 18 VAL C . 17886 1 230 . 1 1 18 18 VAL CA C 13 61.580 0.3 . 1 . . . . 18 VAL CA . 17886 1 231 . 1 1 18 18 VAL CB C 13 33.300 0.3 . 1 . . . . 18 VAL CB . 17886 1 232 . 1 1 18 18 VAL CG1 C 13 23.870 0.3 . 1 . . . . 18 VAL CG1 . 17886 1 233 . 1 1 18 18 VAL CG2 C 13 22.227 0.3 . 1 . . . . 18 VAL CG2 . 17886 1 234 . 1 1 18 18 VAL N N 15 119.111 0.3 . 1 . . . . 18 VAL N . 17886 1 235 . 1 1 19 19 ASP H H 1 8.390 0.020 . 1 . . . . 19 ASP H . 17886 1 236 . 1 1 19 19 ASP HA H 1 4.620 0.020 . 1 . . . . 19 ASP HA . 17886 1 237 . 1 1 19 19 ASP HB2 H 1 2.772 0.020 . 2 . . . . 19 ASP HB2 . 17886 1 238 . 1 1 19 19 ASP HB3 H 1 2.526 0.020 . 2 . . . . 19 ASP HB3 . 17886 1 239 . 1 1 19 19 ASP C C 13 173.569 0.3 . 1 . . . . 19 ASP C . 17886 1 240 . 1 1 19 19 ASP CA C 13 51.852 0.3 . 1 . . . . 19 ASP CA . 17886 1 241 . 1 1 19 19 ASP CB C 13 39.651 0.3 . 1 . . . . 19 ASP CB . 17886 1 242 . 1 1 19 19 ASP N N 15 125.544 0.3 . 1 . . . . 19 ASP N . 17886 1 243 . 1 1 20 20 ALA H H 1 8.892 0.020 . 1 . . . . 20 ALA H . 17886 1 244 . 1 1 20 20 ALA HA H 1 3.826 0.020 . 1 . . . . 20 ALA HA . 17886 1 245 . 1 1 20 20 ALA HB1 H 1 1.482 0.020 . 1 . . . . 20 ALA HB1 . 17886 1 246 . 1 1 20 20 ALA HB2 H 1 1.482 0.020 . 1 . . . . 20 ALA HB2 . 17886 1 247 . 1 1 20 20 ALA HB3 H 1 1.482 0.020 . 1 . . . . 20 ALA HB3 . 17886 1 248 . 1 1 20 20 ALA C C 13 176.632 0.3 . 1 . . . . 20 ALA C . 17886 1 249 . 1 1 20 20 ALA CA C 13 55.293 0.3 . 1 . . . . 20 ALA CA . 17886 1 250 . 1 1 20 20 ALA CB C 13 18.925 0.3 . 1 . . . . 20 ALA CB . 17886 1 251 . 1 1 20 20 ALA N N 15 128.890 0.3 . 1 . . . . 20 ALA N . 17886 1 252 . 1 1 21 21 SER H H 1 8.234 0.020 . 1 . . . . 21 SER H . 17886 1 253 . 1 1 21 21 SER HA H 1 4.165 0.020 . 1 . . . . 21 SER HA . 17886 1 254 . 1 1 21 21 SER HB2 H 1 3.911 0.020 . 1 . . . . 21 SER HB2 . 17886 1 255 . 1 1 21 21 SER C C 13 172.751 0.3 . 1 . . . . 21 SER C . 17886 1 256 . 1 1 21 21 SER CA C 13 60.624 0.3 . 1 . . . . 21 SER CA . 17886 1 257 . 1 1 21 21 SER CB C 13 63.008 0.3 . 1 . . . . 21 SER CB . 17886 1 258 . 1 1 21 21 SER N N 15 111.527 0.3 . 1 . . . . 21 SER N . 17886 1 259 . 1 1 22 22 LYS H H 1 7.897 0.020 . 1 . . . . 22 LYS H . 17886 1 260 . 1 1 22 22 LYS HA H 1 4.255 0.020 . 1 . . . . 22 LYS HA . 17886 1 261 . 1 1 22 22 LYS HB2 H 1 1.712 0.020 . 1 . . . . 22 LYS HB2 . 17886 1 262 . 1 1 22 22 LYS HG2 H 1 1.378 0.020 . 2 . . . . 22 LYS HG2 . 17886 1 263 . 1 1 22 22 LYS HG3 H 1 1.260 0.020 . 2 . . . . 22 LYS HG3 . 17886 1 264 . 1 1 22 22 LYS HD2 H 1 1.792 0.020 . 1 . . . . 22 LYS HD2 . 17886 1 265 . 1 1 22 22 LYS HE2 H 1 2.962 0.020 . 1 . . . . 22 LYS HE2 . 17886 1 266 . 1 1 22 22 LYS C C 13 173.389 0.3 . 1 . . . . 22 LYS C . 17886 1 267 . 1 1 22 22 LYS CA C 13 55.339 0.3 . 1 . . . . 22 LYS CA . 17886 1 268 . 1 1 22 22 LYS CB C 13 33.855 0.3 . 1 . . . . 22 LYS CB . 17886 1 269 . 1 1 22 22 LYS CG C 13 25.225 0.3 . 1 . . . . 22 LYS CG . 17886 1 270 . 1 1 22 22 LYS CD C 13 28.767 0.3 . 1 . . . . 22 LYS CD . 17886 1 271 . 1 1 22 22 LYS CE C 13 42.067 0.3 . 1 . . . . 22 LYS CE . 17886 1 272 . 1 1 22 22 LYS N N 15 120.075 0.3 . 1 . . . . 22 LYS N . 17886 1 273 . 1 1 23 23 VAL H H 1 6.946 0.020 . 1 . . . . 23 VAL H . 17886 1 274 . 1 1 23 23 VAL HA H 1 3.746 0.020 . 1 . . . . 23 VAL HA . 17886 1 275 . 1 1 23 23 VAL HB H 1 1.914 0.020 . 1 . . . . 23 VAL HB . 17886 1 276 . 1 1 23 23 VAL HG11 H 1 0.906 0.020 . 1 . . . . 23 VAL HG11 . 17886 1 277 . 1 1 23 23 VAL HG12 H 1 0.906 0.020 . 1 . . . . 23 VAL HG12 . 17886 1 278 . 1 1 23 23 VAL HG13 H 1 0.906 0.020 . 1 . . . . 23 VAL HG13 . 17886 1 279 . 1 1 23 23 VAL HG21 H 1 0.793 0.020 . 1 . . . . 23 VAL HG21 . 17886 1 280 . 1 1 23 23 VAL HG22 H 1 0.793 0.020 . 1 . . . . 23 VAL HG22 . 17886 1 281 . 1 1 23 23 VAL HG23 H 1 0.793 0.020 . 1 . . . . 23 VAL HG23 . 17886 1 282 . 1 1 23 23 VAL C C 13 172.571 0.3 . 1 . . . . 23 VAL C . 17886 1 283 . 1 1 23 23 VAL CA C 13 63.541 0.3 . 1 . . . . 23 VAL CA . 17886 1 284 . 1 1 23 23 VAL CB C 13 31.451 0.3 . 1 . . . . 23 VAL CB . 17886 1 285 . 1 1 23 23 VAL CG1 C 13 24.470 0.3 . 1 . . . . 23 VAL CG1 . 17886 1 286 . 1 1 23 23 VAL CG2 C 13 22.749 0.3 . 1 . . . . 23 VAL CG2 . 17886 1 287 . 1 1 23 23 VAL N N 15 118.566 0.3 . 1 . . . . 23 VAL N . 17886 1 288 . 1 1 24 24 THR H H 1 9.130 0.020 . 1 . . . . 24 THR H . 17886 1 289 . 1 1 24 24 THR HA H 1 4.878 0.020 . 1 . . . . 24 THR HA . 17886 1 290 . 1 1 24 24 THR HB H 1 4.563 0.020 . 1 . . . . 24 THR HB . 17886 1 291 . 1 1 24 24 THR HG21 H 1 1.075 0.020 . 1 . . . . 24 THR HG21 . 17886 1 292 . 1 1 24 24 THR HG22 H 1 1.075 0.020 . 1 . . . . 24 THR HG22 . 17886 1 293 . 1 1 24 24 THR HG23 H 1 1.075 0.020 . 1 . . . . 24 THR HG23 . 17886 1 294 . 1 1 24 24 THR CA C 13 58.905 0.3 . 1 . . . . 24 THR CA . 17886 1 295 . 1 1 24 24 THR CB C 13 69.654 0.3 . 1 . . . . 24 THR CB . 17886 1 296 . 1 1 24 24 THR N N 15 121.786 0.3 . 1 . . . . 24 THR N . 17886 1 297 . 1 1 25 25 PRO HA H 1 4.148 0.020 . 1 . . . . 25 PRO HA . 17886 1 298 . 1 1 25 25 PRO HB2 H 1 2.377 0.020 . 2 . . . . 25 PRO HB2 . 17886 1 299 . 1 1 25 25 PRO HB3 H 1 1.887 0.020 . 2 . . . . 25 PRO HB3 . 17886 1 300 . 1 1 25 25 PRO C C 13 172.142 0.3 . 1 . . . . 25 PRO C . 17886 1 301 . 1 1 25 25 PRO CA C 13 64.435 0.3 . 1 . . . . 25 PRO CA . 17886 1 302 . 1 1 25 25 PRO CB C 13 32.210 0.3 . 1 . . . . 25 PRO CB . 17886 1 303 . 1 1 25 25 PRO CG C 13 28.270 0.3 . 1 . . . . 25 PRO CG . 17886 1 304 . 1 1 25 25 PRO CD C 13 50.876 0.3 . 1 . . . . 25 PRO CD . 17886 1 305 . 1 1 26 26 GLU H H 1 7.464 0.020 . 1 . . . . 26 GLU H . 17886 1 306 . 1 1 26 26 GLU HA H 1 4.262 0.020 . 1 . . . . 26 GLU HA . 17886 1 307 . 1 1 26 26 GLU HB2 H 1 1.613 0.020 . 2 . . . . 26 GLU HB2 . 17886 1 308 . 1 1 26 26 GLU HB3 H 1 1.658 0.020 . 2 . . . . 26 GLU HB3 . 17886 1 309 . 1 1 26 26 GLU HG2 H 1 2.129 0.020 . 1 . . . . 26 GLU HG2 . 17886 1 310 . 1 1 26 26 GLU C C 13 174.803 0.3 . 1 . . . . 26 GLU C . 17886 1 311 . 1 1 26 26 GLU CA C 13 54.887 0.3 . 1 . . . . 26 GLU CA . 17886 1 312 . 1 1 26 26 GLU CB C 13 30.459 0.3 . 1 . . . . 26 GLU CB . 17886 1 313 . 1 1 26 26 GLU CG C 13 36.361 0.3 . 1 . . . . 26 GLU CG . 17886 1 314 . 1 1 26 26 GLU N N 15 110.708 0.3 . 1 . . . . 26 GLU N . 17886 1 315 . 1 1 27 27 SER H H 1 7.699 0.020 . 1 . . . . 27 SER H . 17886 1 316 . 1 1 27 27 SER HA H 1 4.134 0.020 . 1 . . . . 27 SER HA . 17886 1 317 . 1 1 27 27 SER HB2 H 1 3.731 0.020 . 2 . . . . 27 SER HB2 . 17886 1 318 . 1 1 27 27 SER HB3 H 1 3.695 0.020 . 2 . . . . 27 SER HB3 . 17886 1 319 . 1 1 27 27 SER C C 13 169.370 0.3 . 1 . . . . 27 SER C . 17886 1 320 . 1 1 27 27 SER CA C 13 62.187 0.3 . 1 . . . . 27 SER CA . 17886 1 321 . 1 1 27 27 SER CB C 13 64.581 0.3 . 1 . . . . 27 SER CB . 17886 1 322 . 1 1 27 27 SER N N 15 116.105 0.3 . 1 . . . . 27 SER N . 17886 1 323 . 1 1 28 28 HIS H H 1 10.723 0.020 . 1 . . . . 28 HIS H . 17886 1 324 . 1 1 28 28 HIS HA H 1 3.975 0.020 . 1 . . . . 28 HIS HA . 17886 1 325 . 1 1 28 28 HIS HB2 H 1 3.133 0.020 . 2 . . . . 28 HIS HB2 . 17886 1 326 . 1 1 28 28 HIS HB3 H 1 3.011 0.020 . 2 . . . . 28 HIS HB3 . 17886 1 327 . 1 1 28 28 HIS HD1 H 1 7.118 0.020 . 1 . . . . 28 HIS HD1 . 17886 1 328 . 1 1 28 28 HIS HE1 H 1 8.219 0.020 . 1 . . . . 28 HIS HE1 . 17886 1 329 . 1 1 28 28 HIS C C 13 175.842 0.3 . 1 . . . . 28 HIS C . 17886 1 330 . 1 1 28 28 HIS CA C 13 56.743 0.3 . 1 . . . . 28 HIS CA . 17886 1 331 . 1 1 28 28 HIS CB C 13 32.991 0.3 . 1 . . . . 28 HIS CB . 17886 1 332 . 1 1 28 28 HIS CE1 C 13 137.606 0.3 . 1 . . . . 28 HIS CE1 . 17886 1 333 . 1 1 28 28 HIS N N 15 127.329 0.3 . 1 . . . . 28 HIS N . 17886 1 334 . 1 1 29 29 PHE H H 1 8.343 0.020 . 1 . . . . 29 PHE H . 17886 1 335 . 1 1 29 29 PHE HA H 1 4.147 0.020 . 1 . . . . 29 PHE HA . 17886 1 336 . 1 1 29 29 PHE HB2 H 1 3.024 0.020 . 2 . . . . 29 PHE HB2 . 17886 1 337 . 1 1 29 29 PHE HB3 H 1 2.898 0.020 . 2 . . . . 29 PHE HB3 . 17886 1 338 . 1 1 29 29 PHE HD1 H 1 6.789 0.020 . 1 . . . . 29 PHE HD1 . 17886 1 339 . 1 1 29 29 PHE HE1 H 1 6.370 0.020 . 1 . . . . 29 PHE HE1 . 17886 1 340 . 1 1 29 29 PHE C C 13 172.502 0.3 . 1 . . . . 29 PHE C . 17886 1 341 . 1 1 29 29 PHE CA C 13 59.004 0.3 . 1 . . . . 29 PHE CA . 17886 1 342 . 1 1 29 29 PHE CB C 13 37.546 0.3 . 1 . . . . 29 PHE CB . 17886 1 343 . 1 1 29 29 PHE CD1 C 13 129.522 0.3 . 1 . . . . 29 PHE CD1 . 17886 1 344 . 1 1 29 29 PHE CE1 C 13 128.020 0.3 . 1 . . . . 29 PHE CE1 . 17886 1 345 . 1 1 29 29 PHE N N 15 126.911 0.3 . 1 . . . . 29 PHE N . 17886 1 346 . 1 1 30 30 VAL H H 1 8.794 0.020 . 1 . . . . 30 VAL H . 17886 1 347 . 1 1 30 30 VAL HA H 1 4.244 0.020 . 1 . . . . 30 VAL HA . 17886 1 348 . 1 1 30 30 VAL HB H 1 2.172 0.020 . 1 . . . . 30 VAL HB . 17886 1 349 . 1 1 30 30 VAL HG11 H 1 0.991 0.020 . 1 . . . . 30 VAL HG11 . 17886 1 350 . 1 1 30 30 VAL HG12 H 1 0.991 0.020 . 1 . . . . 30 VAL HG12 . 17886 1 351 . 1 1 30 30 VAL HG13 H 1 0.991 0.020 . 1 . . . . 30 VAL HG13 . 17886 1 352 . 1 1 30 30 VAL HG21 H 1 0.952 0.020 . 1 . . . . 30 VAL HG21 . 17886 1 353 . 1 1 30 30 VAL HG22 H 1 0.952 0.020 . 1 . . . . 30 VAL HG22 . 17886 1 354 . 1 1 30 30 VAL HG23 H 1 0.952 0.020 . 1 . . . . 30 VAL HG23 . 17886 1 355 . 1 1 30 30 VAL C C 13 177.090 0.3 . 1 . . . . 30 VAL C . 17886 1 356 . 1 1 30 30 VAL CA C 13 64.450 0.3 . 1 . . . . 30 VAL CA . 17886 1 357 . 1 1 30 30 VAL CB C 13 33.884 0.3 . 1 . . . . 30 VAL CB . 17886 1 358 . 1 1 30 30 VAL CG1 C 13 22.183 0.3 . 1 . . . . 30 VAL CG1 . 17886 1 359 . 1 1 30 30 VAL CG2 C 13 20.405 0.3 . 1 . . . . 30 VAL CG2 . 17886 1 360 . 1 1 30 30 VAL N N 15 118.081 0.3 . 1 . . . . 30 VAL N . 17886 1 361 . 1 1 31 31 LYS H H 1 9.730 0.020 . 1 . . . . 31 LYS H . 17886 1 362 . 1 1 31 31 LYS HA H 1 3.880 0.020 . 1 . . . . 31 LYS HA . 17886 1 363 . 1 1 31 31 LYS HB2 H 1 1.611 0.020 . 2 . . . . 31 LYS HB2 . 17886 1 364 . 1 1 31 31 LYS HB3 H 1 1.569 0.020 . 2 . . . . 31 LYS HB3 . 17886 1 365 . 1 1 31 31 LYS HG2 H 1 1.182 0.020 . 2 . . . . 31 LYS HG2 . 17886 1 366 . 1 1 31 31 LYS HG3 H 1 1.021 0.020 . 2 . . . . 31 LYS HG3 . 17886 1 367 . 1 1 31 31 LYS HD2 H 1 1.418 0.020 . 2 . . . . 31 LYS HD2 . 17886 1 368 . 1 1 31 31 LYS HD3 H 1 1.304 0.020 . 2 . . . . 31 LYS HD3 . 17886 1 369 . 1 1 31 31 LYS HE2 H 1 2.576 0.020 . 2 . . . . 31 LYS HE2 . 17886 1 370 . 1 1 31 31 LYS HE3 H 1 2.469 0.020 . 2 . . . . 31 LYS HE3 . 17886 1 371 . 1 1 31 31 LYS C C 13 174.886 0.3 . 1 . . . . 31 LYS C . 17886 1 372 . 1 1 31 31 LYS CA C 13 59.803 0.3 . 1 . . . . 31 LYS CA . 17886 1 373 . 1 1 31 31 LYS CB C 13 32.518 0.3 . 1 . . . . 31 LYS CB . 17886 1 374 . 1 1 31 31 LYS CG C 13 25.239 0.3 . 1 . . . . 31 LYS CG . 17886 1 375 . 1 1 31 31 LYS CD C 13 28.569 0.3 . 1 . . . . 31 LYS CD . 17886 1 376 . 1 1 31 31 LYS CE C 13 41.139 0.3 . 1 . . . . 31 LYS CE . 17886 1 377 . 1 1 31 31 LYS N N 15 120.007 0.3 . 1 . . . . 31 LYS N . 17886 1 378 . 1 1 32 32 ASP H H 1 7.730 0.020 . 1 . . . . 32 ASP H . 17886 1 379 . 1 1 32 32 ASP HA H 1 5.046 0.020 . 1 . . . . 32 ASP HA . 17886 1 380 . 1 1 32 32 ASP HB2 H 1 3.154 0.020 . 2 . . . . 32 ASP HB2 . 17886 1 381 . 1 1 32 32 ASP HB3 H 1 2.964 0.020 . 2 . . . . 32 ASP HB3 . 17886 1 382 . 1 1 32 32 ASP C C 13 174.830 0.3 . 1 . . . . 32 ASP C . 17886 1 383 . 1 1 32 32 ASP CA C 13 55.729 0.3 . 1 . . . . 32 ASP CA . 17886 1 384 . 1 1 32 32 ASP CB C 13 42.192 0.3 . 1 . . . . 32 ASP CB . 17886 1 385 . 1 1 32 32 ASP N N 15 111.326 0.3 . 1 . . . . 32 ASP N . 17886 1 386 . 1 1 33 33 LEU H H 1 7.103 0.020 . 1 . . . . 33 LEU H . 17886 1 387 . 1 1 33 33 LEU HA H 1 4.612 0.020 . 1 . . . . 33 LEU HA . 17886 1 388 . 1 1 33 33 LEU HB2 H 1 2.497 0.020 . 2 . . . . 33 LEU HB2 . 17886 1 389 . 1 1 33 33 LEU HB3 H 1 1.593 0.020 . 2 . . . . 33 LEU HB3 . 17886 1 390 . 1 1 33 33 LEU HG H 1 1.401 0.020 . 1 . . . . 33 LEU HG . 17886 1 391 . 1 1 33 33 LEU HD11 H 1 0.935 0.020 . 1 . . . . 33 LEU HD11 . 17886 1 392 . 1 1 33 33 LEU HD12 H 1 0.935 0.020 . 1 . . . . 33 LEU HD12 . 17886 1 393 . 1 1 33 33 LEU HD13 H 1 0.935 0.020 . 1 . . . . 33 LEU HD13 . 17886 1 394 . 1 1 33 33 LEU HD21 H 1 0.741 0.020 . 1 . . . . 33 LEU HD21 . 17886 1 395 . 1 1 33 33 LEU HD22 H 1 0.741 0.020 . 1 . . . . 33 LEU HD22 . 17886 1 396 . 1 1 33 33 LEU HD23 H 1 0.741 0.020 . 1 . . . . 33 LEU HD23 . 17886 1 397 . 1 1 33 33 LEU C C 13 174.761 0.3 . 1 . . . . 33 LEU C . 17886 1 398 . 1 1 33 33 LEU CA C 13 53.969 0.3 . 1 . . . . 33 LEU CA . 17886 1 399 . 1 1 33 33 LEU CB C 13 40.881 0.3 . 1 . . . . 33 LEU CB . 17886 1 400 . 1 1 33 33 LEU CG C 13 26.154 0.3 . 1 . . . . 33 LEU CG . 17886 1 401 . 1 1 33 33 LEU CD1 C 13 26.284 0.3 . 1 . . . . 33 LEU CD1 . 17886 1 402 . 1 1 33 33 LEU N N 15 112.896 0.3 . 1 . . . . 33 LEU N . 17886 1 403 . 1 1 34 34 GLY H H 1 7.307 0.020 . 1 . . . . 34 GLY H . 17886 1 404 . 1 1 34 34 GLY HA2 H 1 3.918 0.020 . 1 . . . . 34 GLY HA2 . 17886 1 405 . 1 1 34 34 GLY HA3 H 1 3.918 0.020 . 1 . . . . 34 GLY HA3 . 17886 1 406 . 1 1 34 34 GLY C C 13 171.601 0.3 . 1 . . . . 34 GLY C . 17886 1 407 . 1 1 34 34 GLY CA C 13 46.528 0.3 . 1 . . . . 34 GLY CA . 17886 1 408 . 1 1 34 34 GLY N N 15 106.612 0.3 . 1 . . . . 34 GLY N . 17886 1 409 . 1 1 35 35 LEU H H 1 8.001 0.020 . 1 . . . . 35 LEU H . 17886 1 410 . 1 1 35 35 LEU HA H 1 4.366 0.020 . 1 . . . . 35 LEU HA . 17886 1 411 . 1 1 35 35 LEU HB2 H 1 1.634 0.020 . 2 . . . . 35 LEU HB2 . 17886 1 412 . 1 1 35 35 LEU HB3 H 1 1.457 0.020 . 2 . . . . 35 LEU HB3 . 17886 1 413 . 1 1 35 35 LEU HD11 H 1 0.672 0.020 . 1 . . . . 35 LEU HD11 . 17886 1 414 . 1 1 35 35 LEU HD12 H 1 0.672 0.020 . 1 . . . . 35 LEU HD12 . 17886 1 415 . 1 1 35 35 LEU HD13 H 1 0.672 0.020 . 1 . . . . 35 LEU HD13 . 17886 1 416 . 1 1 35 35 LEU HD21 H 1 0.411 0.020 . 1 . . . . 35 LEU HD21 . 17886 1 417 . 1 1 35 35 LEU HD22 H 1 0.411 0.020 . 1 . . . . 35 LEU HD22 . 17886 1 418 . 1 1 35 35 LEU HD23 H 1 0.411 0.020 . 1 . . . . 35 LEU HD23 . 17886 1 419 . 1 1 35 35 LEU C C 13 173.694 0.3 . 1 . . . . 35 LEU C . 17886 1 420 . 1 1 35 35 LEU CA C 13 54.275 0.3 . 1 . . . . 35 LEU CA . 17886 1 421 . 1 1 35 35 LEU CB C 13 40.919 0.3 . 1 . . . . 35 LEU CB . 17886 1 422 . 1 1 35 35 LEU CG C 13 40.919 0.3 . 1 . . . . 35 LEU CG . 17886 1 423 . 1 1 35 35 LEU CD1 C 13 21.699 0.3 . 1 . . . . 35 LEU CD1 . 17886 1 424 . 1 1 35 35 LEU CD2 C 13 24.902 0.3 . 1 . . . . 35 LEU CD2 . 17886 1 425 . 1 1 35 35 LEU N N 15 118.776 0.3 . 1 . . . . 35 LEU N . 17886 1 426 . 1 1 36 36 ASN H H 1 9.113 0.020 . 1 . . . . 36 ASN H . 17886 1 427 . 1 1 36 36 ASN HA H 1 4.902 0.020 . 1 . . . . 36 ASN HA . 17886 1 428 . 1 1 36 36 ASN HB2 H 1 3.184 0.020 . 2 . . . . 36 ASN HB2 . 17886 1 429 . 1 1 36 36 ASN HB3 H 1 2.817 0.020 . 2 . . . . 36 ASN HB3 . 17886 1 430 . 1 1 36 36 ASN HD21 H 1 7.469 0.020 . 1 . . . . 36 ASN HD21 . 17886 1 431 . 1 1 36 36 ASN HD22 H 1 6.803 0.020 . 1 . . . . 36 ASN HD22 . 17886 1 432 . 1 1 36 36 ASN C C 13 173.680 0.3 . 1 . . . . 36 ASN C . 17886 1 433 . 1 1 36 36 ASN CA C 13 50.766 0.3 . 1 . . . . 36 ASN CA . 17886 1 434 . 1 1 36 36 ASN CB C 13 39.206 0.3 . 1 . . . . 36 ASN CB . 17886 1 435 . 1 1 36 36 ASN N N 15 118.360 0.3 . 1 . . . . 36 ASN N . 17886 1 436 . 1 1 36 36 ASN ND2 N 15 111.951 0.3 . 1 . . . . 36 ASN ND2 . 17886 1 437 . 1 1 37 37 SER H H 1 8.735 0.020 . 1 . . . . 37 SER H . 17886 1 438 . 1 1 37 37 SER HA H 1 4.940 0.020 . 1 . . . . 37 SER HA . 17886 1 439 . 1 1 37 37 SER HB2 H 1 4.045 0.020 . 1 . . . . 37 SER HB2 . 17886 1 440 . 1 1 37 37 SER HB3 H 1 4.045 0.020 . 1 . . . . 37 SER HB3 . 17886 1 441 . 1 1 37 37 SER C C 13 174.193 0.3 . 1 . . . . 37 SER C . 17886 1 442 . 1 1 37 37 SER CA C 13 57.916 0.3 . 1 . . . . 37 SER CA . 17886 1 443 . 1 1 37 37 SER CB C 13 65.228 0.3 . 1 . . . . 37 SER CB . 17886 1 444 . 1 1 37 37 SER N N 15 111.905 0.3 . 1 . . . . 37 SER N . 17886 1 445 . 1 1 38 38 LEU H H 1 7.777 0.020 . 1 . . . . 38 LEU H . 17886 1 446 . 1 1 38 38 LEU HA H 1 4.101 0.020 . 1 . . . . 38 LEU HA . 17886 1 447 . 1 1 38 38 LEU HB2 H 1 1.596 0.020 . 2 . . . . 38 LEU HB2 . 17886 1 448 . 1 1 38 38 LEU HB3 H 1 1.526 0.020 . 2 . . . . 38 LEU HB3 . 17886 1 449 . 1 1 38 38 LEU HG H 1 1.733 0.020 . 1 . . . . 38 LEU HG . 17886 1 450 . 1 1 38 38 LEU HD11 H 1 0.839 0.020 . 1 . . . . 38 LEU HD11 . 17886 1 451 . 1 1 38 38 LEU HD12 H 1 0.839 0.020 . 1 . . . . 38 LEU HD12 . 17886 1 452 . 1 1 38 38 LEU HD13 H 1 0.839 0.020 . 1 . . . . 38 LEU HD13 . 17886 1 453 . 1 1 38 38 LEU C C 13 176.729 0.3 . 1 . . . . 38 LEU C . 17886 1 454 . 1 1 38 38 LEU CA C 13 57.551 0.3 . 1 . . . . 38 LEU CA . 17886 1 455 . 1 1 38 38 LEU CB C 13 40.893 0.3 . 1 . . . . 38 LEU CB . 17886 1 456 . 1 1 38 38 LEU CG C 13 40.881 0.3 . 1 . . . . 38 LEU CG . 17886 1 457 . 1 1 38 38 LEU CD1 C 13 24.749 0.3 . 1 . . . . 38 LEU CD1 . 17886 1 458 . 1 1 38 38 LEU CD2 C 13 23.581 0.3 . 1 . . . . 38 LEU CD2 . 17886 1 459 . 1 1 38 38 LEU N N 15 124.069 0.3 . 1 . . . . 38 LEU N . 17886 1 460 . 1 1 39 39 ASP H H 1 8.155 0.020 . 1 . . . . 39 ASP H . 17886 1 461 . 1 1 39 39 ASP HA H 1 4.280 0.020 . 1 . . . . 39 ASP HA . 17886 1 462 . 1 1 39 39 ASP HB2 H 1 3.031 0.020 . 2 . . . . 39 ASP HB2 . 17886 1 463 . 1 1 39 39 ASP HB3 H 1 2.443 0.020 . 2 . . . . 39 ASP HB3 . 17886 1 464 . 1 1 39 39 ASP C C 13 175.634 0.3 . 1 . . . . 39 ASP C . 17886 1 465 . 1 1 39 39 ASP CA C 13 56.718 0.3 . 1 . . . . 39 ASP CA . 17886 1 466 . 1 1 39 39 ASP CB C 13 42.319 0.3 . 1 . . . . 39 ASP CB . 17886 1 467 . 1 1 39 39 ASP N N 15 120.414 0.3 . 1 . . . . 39 ASP N . 17886 1 468 . 1 1 40 40 VAL H H 1 7.998 0.020 . 1 . . . . 40 VAL H . 17886 1 469 . 1 1 40 40 VAL HA H 1 2.969 0.020 . 1 . . . . 40 VAL HA . 17886 1 470 . 1 1 40 40 VAL HB H 1 2.035 0.020 . 1 . . . . 40 VAL HB . 17886 1 471 . 1 1 40 40 VAL HG11 H 1 0.873 0.020 . 1 . . . . 40 VAL HG11 . 17886 1 472 . 1 1 40 40 VAL HG12 H 1 0.873 0.020 . 1 . . . . 40 VAL HG12 . 17886 1 473 . 1 1 40 40 VAL HG13 H 1 0.873 0.020 . 1 . . . . 40 VAL HG13 . 17886 1 474 . 1 1 40 40 VAL C C 13 174.151 0.3 . 1 . . . . 40 VAL C . 17886 1 475 . 1 1 40 40 VAL CA C 13 67.122 0.3 . 1 . . . . 40 VAL CA . 17886 1 476 . 1 1 40 40 VAL CB C 13 31.105 0.3 . 1 . . . . 40 VAL CB . 17886 1 477 . 1 1 40 40 VAL CG1 C 13 24.353 0.3 . 1 . . . . 40 VAL CG1 . 17886 1 478 . 1 1 40 40 VAL CG2 C 13 22.158 0.3 . 1 . . . . 40 VAL CG2 . 17886 1 479 . 1 1 40 40 VAL N N 15 117.818 0.3 . 1 . . . . 40 VAL N . 17886 1 480 . 1 1 41 41 VAL H H 1 6.961 0.020 . 1 . . . . 41 VAL H . 17886 1 481 . 1 1 41 41 VAL HA H 1 3.436 0.020 . 1 . . . . 41 VAL HA . 17886 1 482 . 1 1 41 41 VAL HB H 1 2.135 0.020 . 1 . . . . 41 VAL HB . 17886 1 483 . 1 1 41 41 VAL HG11 H 1 0.991 0.020 . 1 . . . . 41 VAL HG11 . 17886 1 484 . 1 1 41 41 VAL HG12 H 1 0.991 0.020 . 1 . . . . 41 VAL HG12 . 17886 1 485 . 1 1 41 41 VAL HG13 H 1 0.991 0.020 . 1 . . . . 41 VAL HG13 . 17886 1 486 . 1 1 41 41 VAL HG21 H 1 0.756 0.020 . 1 . . . . 41 VAL HG21 . 17886 1 487 . 1 1 41 41 VAL HG22 H 1 0.756 0.020 . 1 . . . . 41 VAL HG22 . 17886 1 488 . 1 1 41 41 VAL HG23 H 1 0.756 0.020 . 1 . . . . 41 VAL HG23 . 17886 1 489 . 1 1 41 41 VAL C C 13 175.856 0.3 . 1 . . . . 41 VAL C . 17886 1 490 . 1 1 41 41 VAL CA C 13 66.146 0.3 . 1 . . . . 41 VAL CA . 17886 1 491 . 1 1 41 41 VAL CB C 13 31.817 0.3 . 1 . . . . 41 VAL CB . 17886 1 492 . 1 1 41 41 VAL CG1 C 13 24.285 0.3 . 1 . . . . 41 VAL CG1 . 17886 1 493 . 1 1 41 41 VAL CG2 C 13 21.726 0.3 . 1 . . . . 41 VAL CG2 . 17886 1 494 . 1 1 41 41 VAL N N 15 117.681 0.3 . 1 . . . . 41 VAL N . 17886 1 495 . 1 1 42 42 GLU H H 1 7.228 0.020 . 1 . . . . 42 GLU H . 17886 1 496 . 1 1 42 42 GLU HA H 1 4.088 0.020 . 1 . . . . 42 GLU HA . 17886 1 497 . 1 1 42 42 GLU HB2 H 1 2.291 0.020 . 2 . . . . 42 GLU HB2 . 17886 1 498 . 1 1 42 42 GLU HB3 H 1 2.238 0.020 . 2 . . . . 42 GLU HB3 . 17886 1 499 . 1 1 42 42 GLU HG2 H 1 2.552 0.020 . 2 . . . . 42 GLU HG2 . 17886 1 500 . 1 1 42 42 GLU HG3 H 1 2.373 0.020 . 2 . . . . 42 GLU HG3 . 17886 1 501 . 1 1 42 42 GLU C C 13 177.048 0.3 . 1 . . . . 42 GLU C . 17886 1 502 . 1 1 42 42 GLU CA C 13 59.255 0.3 . 1 . . . . 42 GLU CA . 17886 1 503 . 1 1 42 42 GLU CB C 13 29.184 0.3 . 1 . . . . 42 GLU CB . 17886 1 504 . 1 1 42 42 GLU CG C 13 36.314 0.3 . 1 . . . . 42 GLU CG . 17886 1 505 . 1 1 42 42 GLU N N 15 117.678 0.3 . 1 . . . . 42 GLU N . 17886 1 506 . 1 1 43 43 VAL H H 1 8.091 0.020 . 1 . . . . 43 VAL H . 17886 1 507 . 1 1 43 43 VAL HA H 1 3.105 0.020 . 1 . . . . 43 VAL HA . 17886 1 508 . 1 1 43 43 VAL HB H 1 1.173 0.020 . 1 . . . . 43 VAL HB . 17886 1 509 . 1 1 43 43 VAL HG11 H 1 -0.042 0.020 . 1 . . . . 43 VAL HG11 . 17886 1 510 . 1 1 43 43 VAL HG12 H 1 -0.042 0.020 . 1 . . . . 43 VAL HG12 . 17886 1 511 . 1 1 43 43 VAL HG13 H 1 -0.042 0.020 . 1 . . . . 43 VAL HG13 . 17886 1 512 . 1 1 43 43 VAL HG21 H 1 -0.245 0.020 . 1 . . . . 43 VAL HG21 . 17886 1 513 . 1 1 43 43 VAL HG22 H 1 -0.245 0.020 . 1 . . . . 43 VAL HG22 . 17886 1 514 . 1 1 43 43 VAL HG23 H 1 -0.245 0.020 . 1 . . . . 43 VAL HG23 . 17886 1 515 . 1 1 43 43 VAL C C 13 174.512 0.3 . 1 . . . . 43 VAL C . 17886 1 516 . 1 1 43 43 VAL CA C 13 65.670 0.3 . 1 . . . . 43 VAL CA . 17886 1 517 . 1 1 43 43 VAL CB C 13 30.236 0.3 . 1 . . . . 43 VAL CB . 17886 1 518 . 1 1 43 43 VAL CG1 C 13 20.777 0.3 . 1 . . . . 43 VAL CG1 . 17886 1 519 . 1 1 43 43 VAL CG2 C 13 22.058 0.3 . 1 . . . . 43 VAL CG2 . 17886 1 520 . 1 1 43 43 VAL N N 15 123.425 0.3 . 1 . . . . 43 VAL N . 17886 1 521 . 1 1 44 44 VAL H H 1 8.280 0.020 . 1 . . . . 44 VAL H . 17886 1 522 . 1 1 44 44 VAL HA H 1 3.279 0.020 . 1 . . . . 44 VAL HA . 17886 1 523 . 1 1 44 44 VAL HB H 1 2.043 0.020 . 1 . . . . 44 VAL HB . 17886 1 524 . 1 1 44 44 VAL HG11 H 1 0.924 0.020 . 1 . . . . 44 VAL HG11 . 17886 1 525 . 1 1 44 44 VAL HG12 H 1 0.924 0.020 . 1 . . . . 44 VAL HG12 . 17886 1 526 . 1 1 44 44 VAL HG13 H 1 0.924 0.020 . 1 . . . . 44 VAL HG13 . 17886 1 527 . 1 1 44 44 VAL HG21 H 1 0.867 0.020 . 1 . . . . 44 VAL HG21 . 17886 1 528 . 1 1 44 44 VAL HG22 H 1 0.867 0.020 . 1 . . . . 44 VAL HG22 . 17886 1 529 . 1 1 44 44 VAL HG23 H 1 0.867 0.020 . 1 . . . . 44 VAL HG23 . 17886 1 530 . 1 1 44 44 VAL C C 13 175.246 0.3 . 1 . . . . 44 VAL C . 17886 1 531 . 1 1 44 44 VAL CA C 13 67.832 0.3 . 1 . . . . 44 VAL CA . 17886 1 532 . 1 1 44 44 VAL CB C 13 30.385 0.3 . 1 . . . . 44 VAL CB . 17886 1 533 . 1 1 44 44 VAL CG1 C 13 24.079 0.3 . 1 . . . . 44 VAL CG1 . 17886 1 534 . 1 1 44 44 VAL CG2 C 13 21.814 0.3 . 1 . . . . 44 VAL CG2 . 17886 1 535 . 1 1 44 44 VAL N N 15 121.439 0.3 . 1 . . . . 44 VAL N . 17886 1 536 . 1 1 45 45 PHE H H 1 8.186 0.020 . 1 . . . . 45 PHE H . 17886 1 537 . 1 1 45 45 PHE HA H 1 4.513 0.020 . 1 . . . . 45 PHE HA . 17886 1 538 . 1 1 45 45 PHE HB2 H 1 3.193 0.020 . 1 . . . . 45 PHE HB2 . 17886 1 539 . 1 1 45 45 PHE HD1 H 1 7.240 0.020 . 1 . . . . 45 PHE HD1 . 17886 1 540 . 1 1 45 45 PHE C C 13 175.149 0.3 . 1 . . . . 45 PHE C . 17886 1 541 . 1 1 45 45 PHE CA C 13 60.223 0.3 . 1 . . . . 45 PHE CA . 17886 1 542 . 1 1 45 45 PHE CB C 13 38.170 0.3 . 1 . . . . 45 PHE CB . 17886 1 543 . 1 1 45 45 PHE CD1 C 13 131.552 0.3 . 1 . . . . 45 PHE CD1 . 17886 1 544 . 1 1 45 45 PHE N N 15 120.618 0.3 . 1 . . . . 45 PHE N . 17886 1 545 . 1 1 46 46 ALA H H 1 7.960 0.020 . 1 . . . . 46 ALA H . 17886 1 546 . 1 1 46 46 ALA HA H 1 4.055 0.020 . 1 . . . . 46 ALA HA . 17886 1 547 . 1 1 46 46 ALA HB1 H 1 1.517 0.020 . 1 . . . . 46 ALA HB1 . 17886 1 548 . 1 1 46 46 ALA HB2 H 1 1.517 0.020 . 1 . . . . 46 ALA HB2 . 17886 1 549 . 1 1 46 46 ALA HB3 H 1 1.517 0.020 . 1 . . . . 46 ALA HB3 . 17886 1 550 . 1 1 46 46 ALA C C 13 178.864 0.3 . 1 . . . . 46 ALA C . 17886 1 551 . 1 1 46 46 ALA CA C 13 55.013 0.3 . 1 . . . . 46 ALA CA . 17886 1 552 . 1 1 46 46 ALA CB C 13 17.481 0.3 . 1 . . . . 46 ALA CB . 17886 1 553 . 1 1 46 46 ALA N N 15 122.067 0.3 . 1 . . . . 46 ALA N . 17886 1 554 . 1 1 47 47 ILE H H 1 8.436 0.020 . 1 . . . . 47 ILE H . 17886 1 555 . 1 1 47 47 ILE HA H 1 3.604 0.020 . 1 . . . . 47 ILE HA . 17886 1 556 . 1 1 47 47 ILE HB H 1 2.237 0.020 . 1 . . . . 47 ILE HB . 17886 1 557 . 1 1 47 47 ILE HG12 H 1 1.008 0.020 . 2 . . . . 47 ILE HG12 . 17886 1 558 . 1 1 47 47 ILE HG13 H 1 0.887 0.020 . 2 . . . . 47 ILE HG13 . 17886 1 559 . 1 1 47 47 ILE HG21 H 1 0.776 0.020 . 1 . . . . 47 ILE HG21 . 17886 1 560 . 1 1 47 47 ILE HG22 H 1 0.776 0.020 . 1 . . . . 47 ILE HG22 . 17886 1 561 . 1 1 47 47 ILE HG23 H 1 0.776 0.020 . 1 . . . . 47 ILE HG23 . 17886 1 562 . 1 1 47 47 ILE HD11 H 1 0.667 0.020 . 1 . . . . 47 ILE HD11 . 17886 1 563 . 1 1 47 47 ILE HD12 H 1 0.667 0.020 . 1 . . . . 47 ILE HD12 . 17886 1 564 . 1 1 47 47 ILE HD13 H 1 0.667 0.020 . 1 . . . . 47 ILE HD13 . 17886 1 565 . 1 1 47 47 ILE C C 13 174.636 0.3 . 1 . . . . 47 ILE C . 17886 1 566 . 1 1 47 47 ILE CA C 13 66.374 0.3 . 1 . . . . 47 ILE CA . 17886 1 567 . 1 1 47 47 ILE CB C 13 37.555 0.3 . 1 . . . . 47 ILE CB . 17886 1 568 . 1 1 47 47 ILE CG1 C 13 30.035 0.3 . 1 . . . . 47 ILE CG1 . 17886 1 569 . 1 1 47 47 ILE CG2 C 13 17.615 0.3 . 1 . . . . 47 ILE CG2 . 17886 1 570 . 1 1 47 47 ILE CD1 C 13 13.436 0.3 . 1 . . . . 47 ILE CD1 . 17886 1 571 . 1 1 47 47 ILE N N 15 121.987 0.3 . 1 . . . . 47 ILE N . 17886 1 572 . 1 1 48 48 GLU H H 1 8.858 0.020 . 1 . . . . 48 GLU H . 17886 1 573 . 1 1 48 48 GLU HA H 1 3.817 0.020 . 1 . . . . 48 GLU HA . 17886 1 574 . 1 1 48 48 GLU HB2 H 1 2.260 0.020 . 1 . . . . 48 GLU HB2 . 17886 1 575 . 1 1 48 48 GLU HB3 H 1 2.260 0.020 . 1 . . . . 48 GLU HB3 . 17886 1 576 . 1 1 48 48 GLU HG2 H 1 2.576 0.020 . 2 . . . . 48 GLU HG2 . 17886 1 577 . 1 1 48 48 GLU HG3 H 1 2.417 0.020 . 2 . . . . 48 GLU HG3 . 17886 1 578 . 1 1 48 48 GLU C C 13 176.410 0.3 . 1 . . . . 48 GLU C . 17886 1 579 . 1 1 48 48 GLU CA C 13 60.171 0.3 . 1 . . . . 48 GLU CA . 17886 1 580 . 1 1 48 48 GLU CB C 13 28.385 0.3 . 1 . . . . 48 GLU CB . 17886 1 581 . 1 1 48 48 GLU CG C 13 35.735 0.3 . 1 . . . . 48 GLU CG . 17886 1 582 . 1 1 48 48 GLU N N 15 120.293 0.3 . 1 . . . . 48 GLU N . 17886 1 583 . 1 1 49 49 GLN H H 1 8.030 0.020 . 1 . . . . 49 GLN H . 17886 1 584 . 1 1 49 49 GLN HA H 1 3.890 0.020 . 1 . . . . 49 GLN HA . 17886 1 585 . 1 1 49 49 GLN HB2 H 1 2.048 0.020 . 2 . . . . 49 GLN HB2 . 17886 1 586 . 1 1 49 49 GLN HB3 H 1 1.940 0.020 . 2 . . . . 49 GLN HB3 . 17886 1 587 . 1 1 49 49 GLN HE21 H 1 6.750 0.020 . 1 . . . . 49 GLN HE21 . 17886 1 588 . 1 1 49 49 GLN HE22 H 1 6.805 0.020 . 1 . . . . 49 GLN HE22 . 17886 1 589 . 1 1 49 49 GLN C C 13 175.925 0.3 . 1 . . . . 49 GLN C . 17886 1 590 . 1 1 49 49 GLN CA C 13 57.920 0.3 . 1 . . . . 49 GLN CA . 17886 1 591 . 1 1 49 49 GLN CB C 13 28.394 0.3 . 1 . . . . 49 GLN CB . 17886 1 592 . 1 1 49 49 GLN CG C 13 34.221 0.3 . 1 . . . . 49 GLN CG . 17886 1 593 . 1 1 49 49 GLN N N 15 115.768 0.3 . 1 . . . . 49 GLN N . 17886 1 594 . 1 1 49 49 GLN NE2 N 15 114.390 0.3 . 1 . . . . 49 GLN NE2 . 17886 1 595 . 1 1 50 50 GLU H H 1 7.627 0.020 . 1 . . . . 50 GLU H . 17886 1 596 . 1 1 50 50 GLU HA H 1 3.977 0.020 . 1 . . . . 50 GLU HA . 17886 1 597 . 1 1 50 50 GLU HB2 H 1 1.894 0.020 . 1 . . . . 50 GLU HB2 . 17886 1 598 . 1 1 50 50 GLU C C 13 173.583 0.3 . 1 . . . . 50 GLU C . 17886 1 599 . 1 1 50 50 GLU CA C 13 57.664 0.3 . 1 . . . . 50 GLU CA . 17886 1 600 . 1 1 50 50 GLU CB C 13 28.338 0.3 . 1 . . . . 50 GLU CB . 17886 1 601 . 1 1 50 50 GLU CG C 13 34.717 0.3 . 1 . . . . 50 GLU CG . 17886 1 602 . 1 1 50 50 GLU N N 15 120.281 0.3 . 1 . . . . 50 GLU N . 17886 1 603 . 1 1 51 51 PHE H H 1 7.406 0.020 . 1 . . . . 51 PHE H . 17886 1 604 . 1 1 51 51 PHE HA H 1 4.609 0.020 . 1 . . . . 51 PHE HA . 17886 1 605 . 1 1 51 51 PHE HB2 H 1 3.246 0.020 . 2 . . . . 51 PHE HB2 . 17886 1 606 . 1 1 51 51 PHE HB3 H 1 2.454 0.020 . 2 . . . . 51 PHE HB3 . 17886 1 607 . 1 1 51 51 PHE HD1 H 1 7.495 0.020 . 1 . . . . 51 PHE HD1 . 17886 1 608 . 1 1 51 51 PHE HE1 H 1 6.995 0.020 . 1 . . . . 51 PHE HE1 . 17886 1 609 . 1 1 51 51 PHE C C 13 170.645 0.3 . 1 . . . . 51 PHE C . 17886 1 610 . 1 1 51 51 PHE CA C 13 57.464 0.3 . 1 . . . . 51 PHE CA . 17886 1 611 . 1 1 51 51 PHE CB C 13 39.557 0.3 . 1 . . . . 51 PHE CB . 17886 1 612 . 1 1 51 51 PHE CD1 C 13 132.988 0.3 . 1 . . . . 51 PHE CD1 . 17886 1 613 . 1 1 51 51 PHE CE1 C 13 130.106 0.3 . 1 . . . . 51 PHE CE1 . 17886 1 614 . 1 1 51 51 PHE N N 15 112.795 0.3 . 1 . . . . 51 PHE N . 17886 1 615 . 1 1 52 52 ILE H H 1 7.590 0.020 . 1 . . . . 52 ILE H . 17886 1 616 . 1 1 52 52 ILE HA H 1 3.459 0.020 . 1 . . . . 52 ILE HA . 17886 1 617 . 1 1 52 52 ILE HB H 1 2.315 0.020 . 1 . . . . 52 ILE HB . 17886 1 618 . 1 1 52 52 ILE HG12 H 1 1.282 0.020 . 2 . . . . 52 ILE HG12 . 17886 1 619 . 1 1 52 52 ILE HG13 H 1 0.949 0.020 . 2 . . . . 52 ILE HG13 . 17886 1 620 . 1 1 52 52 ILE HG21 H 1 0.860 0.020 . 1 . . . . 52 ILE HG21 . 17886 1 621 . 1 1 52 52 ILE HG22 H 1 0.860 0.020 . 1 . . . . 52 ILE HG22 . 17886 1 622 . 1 1 52 52 ILE HG23 H 1 0.860 0.020 . 1 . . . . 52 ILE HG23 . 17886 1 623 . 1 1 52 52 ILE HD11 H 1 0.743 0.020 . 1 . . . . 52 ILE HD11 . 17886 1 624 . 1 1 52 52 ILE HD12 H 1 0.743 0.020 . 1 . . . . 52 ILE HD12 . 17886 1 625 . 1 1 52 52 ILE HD13 H 1 0.743 0.020 . 1 . . . . 52 ILE HD13 . 17886 1 626 . 1 1 52 52 ILE C C 13 171.740 0.3 . 1 . . . . 52 ILE C . 17886 1 627 . 1 1 52 52 ILE CA C 13 61.567 0.3 . 1 . . . . 52 ILE CA . 17886 1 628 . 1 1 52 52 ILE CB C 13 33.984 0.3 . 1 . . . . 52 ILE CB . 17886 1 629 . 1 1 52 52 ILE CG1 C 13 27.343 0.3 . 1 . . . . 52 ILE CG1 . 17886 1 630 . 1 1 52 52 ILE CG2 C 13 19.274 0.3 . 1 . . . . 52 ILE CG2 . 17886 1 631 . 1 1 52 52 ILE CD1 C 13 12.362 0.3 . 1 . . . . 52 ILE CD1 . 17886 1 632 . 1 1 52 52 ILE N N 15 118.869 0.3 . 1 . . . . 52 ILE N . 17886 1 633 . 1 1 53 53 LEU H H 1 7.982 0.020 . 1 . . . . 53 LEU H . 17886 1 634 . 1 1 53 53 LEU HA H 1 4.564 0.020 . 1 . . . . 53 LEU HA . 17886 1 635 . 1 1 53 53 LEU HB2 H 1 1.498 0.020 . 2 . . . . 53 LEU HB2 . 17886 1 636 . 1 1 53 53 LEU HB3 H 1 1.397 0.020 . 2 . . . . 53 LEU HB3 . 17886 1 637 . 1 1 53 53 LEU HD11 H 1 0.755 0.020 . 1 . . . . 53 LEU HD11 . 17886 1 638 . 1 1 53 53 LEU HD12 H 1 0.755 0.020 . 1 . . . . 53 LEU HD12 . 17886 1 639 . 1 1 53 53 LEU HD13 H 1 0.755 0.020 . 1 . . . . 53 LEU HD13 . 17886 1 640 . 1 1 53 53 LEU C C 13 172.308 0.3 . 1 . . . . 53 LEU C . 17886 1 641 . 1 1 53 53 LEU CA C 13 53.057 0.3 . 1 . . . . 53 LEU CA . 17886 1 642 . 1 1 53 53 LEU CB C 13 46.354 0.3 . 1 . . . . 53 LEU CB . 17886 1 643 . 1 1 53 53 LEU CD1 C 13 25.970 0.3 . 1 . . . . 53 LEU CD1 . 17886 1 644 . 1 1 53 53 LEU N N 15 119.116 0.3 . 1 . . . . 53 LEU N . 17886 1 645 . 1 1 54 54 ASP H H 1 8.139 0.020 . 1 . . . . 54 ASP H . 17886 1 646 . 1 1 54 54 ASP HA H 1 4.655 0.020 . 1 . . . . 54 ASP HA . 17886 1 647 . 1 1 54 54 ASP HB2 H 1 2.552 0.020 . 2 . . . . 54 ASP HB2 . 17886 1 648 . 1 1 54 54 ASP HB3 H 1 2.390 0.020 . 2 . . . . 54 ASP HB3 . 17886 1 649 . 1 1 54 54 ASP C C 13 172.641 0.3 . 1 . . . . 54 ASP C . 17886 1 650 . 1 1 54 54 ASP CA C 13 52.773 0.3 . 1 . . . . 54 ASP CA . 17886 1 651 . 1 1 54 54 ASP CB C 13 41.189 0.3 . 1 . . . . 54 ASP CB . 17886 1 652 . 1 1 54 54 ASP N N 15 120.893 0.3 . 1 . . . . 54 ASP N . 17886 1 653 . 1 1 55 55 ILE H H 1 8.260 0.020 . 1 . . . . 55 ILE H . 17886 1 654 . 1 1 55 55 ILE HA H 1 4.288 0.020 . 1 . . . . 55 ILE HA . 17886 1 655 . 1 1 55 55 ILE HB H 1 1.571 0.020 . 1 . . . . 55 ILE HB . 17886 1 656 . 1 1 55 55 ILE HG12 H 1 0.871 0.020 . 2 . . . . 55 ILE HG12 . 17886 1 657 . 1 1 55 55 ILE HG13 H 1 0.834 0.020 . 2 . . . . 55 ILE HG13 . 17886 1 658 . 1 1 55 55 ILE HG21 H 1 0.511 0.020 . 1 . . . . 55 ILE HG21 . 17886 1 659 . 1 1 55 55 ILE HG22 H 1 0.511 0.020 . 1 . . . . 55 ILE HG22 . 17886 1 660 . 1 1 55 55 ILE HG23 H 1 0.511 0.020 . 1 . . . . 55 ILE HG23 . 17886 1 661 . 1 1 55 55 ILE HD11 H 1 0.446 0.020 . 1 . . . . 55 ILE HD11 . 17886 1 662 . 1 1 55 55 ILE HD12 H 1 0.446 0.020 . 1 . . . . 55 ILE HD12 . 17886 1 663 . 1 1 55 55 ILE HD13 H 1 0.446 0.020 . 1 . . . . 55 ILE HD13 . 17886 1 664 . 1 1 55 55 ILE CA C 13 59.309 0.3 . 1 . . . . 55 ILE CA . 17886 1 665 . 1 1 55 55 ILE CB C 13 38.446 0.3 . 1 . . . . 55 ILE CB . 17886 1 666 . 1 1 55 55 ILE N N 15 125.000 0.3 . 1 . . . . 55 ILE N . 17886 1 667 . 1 1 56 56 PRO HA H 1 4.358 0.020 . 1 . . . . 56 PRO HA . 17886 1 668 . 1 1 56 56 PRO HB2 H 1 2.310 0.020 . 2 . . . . 56 PRO HB2 . 17886 1 669 . 1 1 56 56 PRO HB3 H 1 1.624 0.020 . 2 . . . . 56 PRO HB3 . 17886 1 670 . 1 1 56 56 PRO HG2 H 1 1.941 0.020 . 1 . . . . 56 PRO HG2 . 17886 1 671 . 1 1 56 56 PRO HD2 H 1 3.998 0.020 . 2 . . . . 56 PRO HD2 . 17886 1 672 . 1 1 56 56 PRO HD3 H 1 3.726 0.020 . 2 . . . . 56 PRO HD3 . 17886 1 673 . 1 1 56 56 PRO C C 13 174.775 0.3 . 1 . . . . 56 PRO C . 17886 1 674 . 1 1 56 56 PRO CA C 13 62.644 0.3 . 1 . . . . 56 PRO CA . 17886 1 675 . 1 1 56 56 PRO CB C 13 32.360 0.3 . 1 . . . . 56 PRO CB . 17886 1 676 . 1 1 56 56 PRO CG C 13 27.942 0.3 . 1 . . . . 56 PRO CG . 17886 1 677 . 1 1 56 56 PRO CD C 13 51.211 0.3 . 1 . . . . 56 PRO CD . 17886 1 678 . 1 1 57 57 ASP H H 1 8.768 0.020 . 1 . . . . 57 ASP H . 17886 1 679 . 1 1 57 57 ASP HA H 1 4.187 0.020 . 1 . . . . 57 ASP HA . 17886 1 680 . 1 1 57 57 ASP HB2 H 1 2.638 0.020 . 2 . . . . 57 ASP HB2 . 17886 1 681 . 1 1 57 57 ASP HB3 H 1 2.519 0.020 . 2 . . . . 57 ASP HB3 . 17886 1 682 . 1 1 57 57 ASP C C 13 175.108 0.3 . 1 . . . . 57 ASP C . 17886 1 683 . 1 1 57 57 ASP CA C 13 57.679 0.3 . 1 . . . . 57 ASP CA . 17886 1 684 . 1 1 57 57 ASP CB C 13 39.738 0.3 . 1 . . . . 57 ASP CB . 17886 1 685 . 1 1 57 57 ASP N N 15 123.738 0.3 . 1 . . . . 57 ASP N . 17886 1 686 . 1 1 58 58 HIS H H 1 8.517 0.020 . 1 . . . . 58 HIS H . 17886 1 687 . 1 1 58 58 HIS HA H 1 4.324 0.020 . 1 . . . . 58 HIS HA . 17886 1 688 . 1 1 58 58 HIS HB2 H 1 3.188 0.020 . 2 . . . . 58 HIS HB2 . 17886 1 689 . 1 1 58 58 HIS HB3 H 1 3.063 0.020 . 2 . . . . 58 HIS HB3 . 17886 1 690 . 1 1 58 58 HIS HD2 H 1 6.780 0.020 . 1 . . . . 58 HIS HD2 . 17886 1 691 . 1 1 58 58 HIS HE1 H 1 7.880 0.020 . 1 . . . . 58 HIS HE1 . 17886 1 692 . 1 1 58 58 HIS C C 13 173.528 0.3 . 1 . . . . 58 HIS C . 17886 1 693 . 1 1 58 58 HIS CA C 13 57.679 0.3 . 1 . . . . 58 HIS CA . 17886 1 694 . 1 1 58 58 HIS CB C 13 28.385 0.3 . 1 . . . . 58 HIS CB . 17886 1 695 . 1 1 58 58 HIS CE1 C 13 139.649 0.3 . 1 . . . . 58 HIS CE1 . 17886 1 696 . 1 1 58 58 HIS N N 15 114.331 0.3 . 1 . . . . 58 HIS N . 17886 1 697 . 1 1 59 59 ASP H H 1 7.087 0.020 . 1 . . . . 59 ASP H . 17886 1 698 . 1 1 59 59 ASP HA H 1 4.448 0.020 . 1 . . . . 59 ASP HA . 17886 1 699 . 1 1 59 59 ASP HB2 H 1 2.409 0.020 . 2 . . . . 59 ASP HB2 . 17886 1 700 . 1 1 59 59 ASP HB3 H 1 2.237 0.020 . 2 . . . . 59 ASP HB3 . 17886 1 701 . 1 1 59 59 ASP C C 13 175.218 0.3 . 1 . . . . 59 ASP C . 17886 1 702 . 1 1 59 59 ASP CA C 13 55.611 0.3 . 1 . . . . 59 ASP CA . 17886 1 703 . 1 1 59 59 ASP CB C 13 40.738 0.3 . 1 . . . . 59 ASP CB . 17886 1 704 . 1 1 59 59 ASP N N 15 118.160 0.3 . 1 . . . . 59 ASP N . 17886 1 705 . 1 1 60 60 ALA H H 1 8.282 0.020 . 1 . . . . 60 ALA H . 17886 1 706 . 1 1 60 60 ALA HA H 1 3.494 0.020 . 1 . . . . 60 ALA HA . 17886 1 707 . 1 1 60 60 ALA HB1 H 1 1.233 0.020 . 1 . . . . 60 ALA HB1 . 17886 1 708 . 1 1 60 60 ALA HB2 H 1 1.233 0.020 . 1 . . . . 60 ALA HB2 . 17886 1 709 . 1 1 60 60 ALA HB3 H 1 1.233 0.020 . 1 . . . . 60 ALA HB3 . 17886 1 710 . 1 1 60 60 ALA C C 13 177.242 0.3 . 1 . . . . 60 ALA C . 17886 1 711 . 1 1 60 60 ALA CA C 13 55.023 0.3 . 1 . . . . 60 ALA CA . 17886 1 712 . 1 1 60 60 ALA CB C 13 17.837 0.3 . 1 . . . . 60 ALA CB . 17886 1 713 . 1 1 60 60 ALA N N 15 123.765 0.3 . 1 . . . . 60 ALA N . 17886 1 714 . 1 1 61 61 GLU H H 1 7.699 0.020 . 1 . . . . 61 GLU H . 17886 1 715 . 1 1 61 61 GLU HA H 1 3.889 0.020 . 1 . . . . 61 GLU HA . 17886 1 716 . 1 1 61 61 GLU HB2 H 1 1.911 0.020 . 1 . . . . 61 GLU HB2 . 17886 1 717 . 1 1 61 61 GLU HB3 H 1 1.911 0.020 . 1 . . . . 61 GLU HB3 . 17886 1 718 . 1 1 61 61 GLU HG2 H 1 2.221 0.020 . 1 . . . . 61 GLU HG2 . 17886 1 719 . 1 1 61 61 GLU HG3 H 1 2.221 0.020 . 1 . . . . 61 GLU HG3 . 17886 1 720 . 1 1 61 61 GLU C C 13 174.165 0.3 . 1 . . . . 61 GLU C . 17886 1 721 . 1 1 61 61 GLU CA C 13 57.807 0.3 . 1 . . . . 61 GLU CA . 17886 1 722 . 1 1 61 61 GLU CB C 13 29.328 0.3 . 1 . . . . 61 GLU CB . 17886 1 723 . 1 1 61 61 GLU CG C 13 35.628 0.3 . 1 . . . . 61 GLU CG . 17886 1 724 . 1 1 61 61 GLU N N 15 114.605 0.3 . 1 . . . . 61 GLU N . 17886 1 725 . 1 1 62 62 LYS H H 1 6.993 0.020 . 1 . . . . 62 LYS H . 17886 1 726 . 1 1 62 62 LYS HA H 1 4.171 0.020 . 1 . . . . 62 LYS HA . 17886 1 727 . 1 1 62 62 LYS HB2 H 1 1.943 0.020 . 1 . . . . 62 LYS HB2 . 17886 1 728 . 1 1 62 62 LYS HG2 H 1 1.335 0.020 . 1 . . . . 62 LYS HG2 . 17886 1 729 . 1 1 62 62 LYS HG3 H 1 1.335 0.020 . 1 . . . . 62 LYS HG3 . 17886 1 730 . 1 1 62 62 LYS HD2 H 1 1.733 0.020 . 1 . . . . 62 LYS HD2 . 17886 1 731 . 1 1 62 62 LYS C C 13 173.832 0.3 . 1 . . . . 62 LYS C . 17886 1 732 . 1 1 62 62 LYS CA C 13 55.946 0.3 . 1 . . . . 62 LYS CA . 17886 1 733 . 1 1 62 62 LYS CB C 13 32.323 0.3 . 1 . . . . 62 LYS CB . 17886 1 734 . 1 1 62 62 LYS CG C 13 25.091 0.3 . 1 . . . . 62 LYS CG . 17886 1 735 . 1 1 62 62 LYS CD C 13 29.170 0.3 . 1 . . . . 62 LYS CD . 17886 1 736 . 1 1 62 62 LYS CE C 13 42.175 0.3 . 1 . . . . 62 LYS CE . 17886 1 737 . 1 1 62 62 LYS N N 15 115.222 0.3 . 1 . . . . 62 LYS N . 17886 1 738 . 1 1 63 63 ILE H H 1 7.343 0.020 . 1 . . . . 63 ILE H . 17886 1 739 . 1 1 63 63 ILE HA H 1 3.776 0.020 . 1 . . . . 63 ILE HA . 17886 1 740 . 1 1 63 63 ILE HB H 1 1.969 0.020 . 1 . . . . 63 ILE HB . 17886 1 741 . 1 1 63 63 ILE HG12 H 1 1.457 0.020 . 2 . . . . 63 ILE HG12 . 17886 1 742 . 1 1 63 63 ILE HG13 H 1 0.709 0.020 . 2 . . . . 63 ILE HG13 . 17886 1 743 . 1 1 63 63 ILE HG21 H 1 0.537 0.020 . 1 . . . . 63 ILE HG21 . 17886 1 744 . 1 1 63 63 ILE HG22 H 1 0.537 0.020 . 1 . . . . 63 ILE HG22 . 17886 1 745 . 1 1 63 63 ILE HG23 H 1 0.537 0.020 . 1 . . . . 63 ILE HG23 . 17886 1 746 . 1 1 63 63 ILE HD11 H 1 0.277 0.020 . 1 . . . . 63 ILE HD11 . 17886 1 747 . 1 1 63 63 ILE HD12 H 1 0.277 0.020 . 1 . . . . 63 ILE HD12 . 17886 1 748 . 1 1 63 63 ILE HD13 H 1 0.277 0.020 . 1 . . . . 63 ILE HD13 . 17886 1 749 . 1 1 63 63 ILE C C 13 171.185 0.3 . 1 . . . . 63 ILE C . 17886 1 750 . 1 1 63 63 ILE CA C 13 61.579 0.3 . 1 . . . . 63 ILE CA . 17886 1 751 . 1 1 63 63 ILE CB C 13 35.763 0.3 . 1 . . . . 63 ILE CB . 17886 1 752 . 1 1 63 63 ILE CG1 C 13 26.889 0.3 . 1 . . . . 63 ILE CG1 . 17886 1 753 . 1 1 63 63 ILE CG2 C 13 17.344 0.3 . 1 . . . . 63 ILE CG2 . 17886 1 754 . 1 1 63 63 ILE CD1 C 13 12.404 0.3 . 1 . . . . 63 ILE CD1 . 17886 1 755 . 1 1 63 63 ILE N N 15 119.977 0.3 . 1 . . . . 63 ILE N . 17886 1 756 . 1 1 64 64 GLN H H 1 8.375 0.020 . 1 . . . . 64 GLN H . 17886 1 757 . 1 1 64 64 GLN HA H 1 4.256 0.020 . 1 . . . . 64 GLN HA . 17886 1 758 . 1 1 64 64 GLN HB2 H 1 2.156 0.020 . 2 . . . . 64 GLN HB2 . 17886 1 759 . 1 1 64 64 GLN HB3 H 1 1.497 0.020 . 2 . . . . 64 GLN HB3 . 17886 1 760 . 1 1 64 64 GLN HG2 H 1 1.920 0.020 . 1 . . . . 64 GLN HG2 . 17886 1 761 . 1 1 64 64 GLN HG3 H 1 1.920 0.020 . 1 . . . . 64 GLN HG3 . 17886 1 762 . 1 1 64 64 GLN HE21 H 1 6.600 0.020 . 1 . . . . 64 GLN HE21 . 17886 1 763 . 1 1 64 64 GLN HE22 H 1 7.136 0.020 . 1 . . . . 64 GLN HE22 . 17886 1 764 . 1 1 64 64 GLN C C 13 170.783 0.3 . 1 . . . . 64 GLN C . 17886 1 765 . 1 1 64 64 GLN CA C 13 54.290 0.3 . 1 . . . . 64 GLN CA . 17886 1 766 . 1 1 64 64 GLN CB C 13 30.196 0.3 . 1 . . . . 64 GLN CB . 17886 1 767 . 1 1 64 64 GLN CG C 13 33.128 0.3 . 1 . . . . 64 GLN CG . 17886 1 768 . 1 1 64 64 GLN N N 15 123.288 0.3 . 1 . . . . 64 GLN N . 17886 1 769 . 1 1 64 64 GLN NE2 N 15 112.287 0.3 . 1 . . . . 64 GLN NE2 . 17886 1 770 . 1 1 65 65 SER H H 1 7.109 0.020 . 1 . . . . 65 SER H . 17886 1 771 . 1 1 65 65 SER HA H 1 3.492 0.020 . 1 . . . . 65 SER HA . 17886 1 772 . 1 1 65 65 SER HB2 H 1 5.933 0.020 . 1 . . . . 65 SER HB2 . 17886 1 773 . 1 1 65 65 SER HB3 H 1 5.933 0.020 . 2 . . . . 65 SER HB3 . 17886 1 774 . 1 1 65 65 SER C C 13 169.702 0.3 . 1 . . . . 65 SER C . 17886 1 775 . 1 1 65 65 SER CA C 13 55.344 0.3 . 1 . . . . 65 SER CA . 17886 1 776 . 1 1 65 65 SER CB C 13 66.676 0.3 . 1 . . . . 65 SER CB . 17886 1 777 . 1 1 65 65 SER N N 15 112.891 0.3 . 1 . . . . 65 SER N . 17886 1 778 . 1 1 66 66 ILE H H 1 8.407 0.020 . 1 . . . . 66 ILE H . 17886 1 779 . 1 1 66 66 ILE HA H 1 3.656 0.020 . 1 . . . . 66 ILE HA . 17886 1 780 . 1 1 66 66 ILE HB H 1 2.454 0.020 . 1 . . . . 66 ILE HB . 17886 1 781 . 1 1 66 66 ILE HG12 H 1 2.006 0.020 . 2 . . . . 66 ILE HG12 . 17886 1 782 . 1 1 66 66 ILE HG13 H 1 0.978 0.020 . 2 . . . . 66 ILE HG13 . 17886 1 783 . 1 1 66 66 ILE HG21 H 1 0.774 0.020 . 1 . . . . 66 ILE HG21 . 17886 1 784 . 1 1 66 66 ILE HG22 H 1 0.774 0.020 . 1 . . . . 66 ILE HG22 . 17886 1 785 . 1 1 66 66 ILE HG23 H 1 0.774 0.020 . 1 . . . . 66 ILE HG23 . 17886 1 786 . 1 1 66 66 ILE HD11 H 1 0.745 0.020 . 1 . . . . 66 ILE HD11 . 17886 1 787 . 1 1 66 66 ILE HD12 H 1 0.745 0.020 . 1 . . . . 66 ILE HD12 . 17886 1 788 . 1 1 66 66 ILE HD13 H 1 0.745 0.020 . 1 . . . . 66 ILE HD13 . 17886 1 789 . 1 1 66 66 ILE CA C 13 67.367 0.3 . 1 . . . . 66 ILE CA . 17886 1 790 . 1 1 66 66 ILE CB C 13 34.640 0.3 . 1 . . . . 66 ILE CB . 17886 1 791 . 1 1 66 66 ILE N N 15 118.837 0.3 . 1 . . . . 66 ILE N . 17886 1 792 . 1 1 67 67 PRO HA H 1 4.102 0.020 . 1 . . . . 67 PRO HA . 17886 1 793 . 1 1 67 67 PRO HB2 H 1 2.287 0.020 . 2 . . . . 67 PRO HB2 . 17886 1 794 . 1 1 67 67 PRO HB3 H 1 2.287 0.020 . 2 . . . . 67 PRO HB3 . 17886 1 795 . 1 1 67 67 PRO C C 13 176.272 0.3 . 1 . . . . 67 PRO C . 17886 1 796 . 1 1 67 67 PRO CA C 13 66.315 0.3 . 1 . . . . 67 PRO CA . 17886 1 797 . 1 1 67 67 PRO CB C 13 30.922 0.3 . 1 . . . . 67 PRO CB . 17886 1 798 . 1 1 67 67 PRO CG C 13 28.412 0.3 . 1 . . . . 67 PRO CG . 17886 1 799 . 1 1 67 67 PRO CD C 13 48.451 0.3 . 1 . . . . 67 PRO CD . 17886 1 800 . 1 1 68 68 ASP H H 1 7.372 0.020 . 1 . . . . 68 ASP H . 17886 1 801 . 1 1 68 68 ASP HA H 1 4.211 0.020 . 1 . . . . 68 ASP HA . 17886 1 802 . 1 1 68 68 ASP HB2 H 1 2.779 0.020 . 2 . . . . 68 ASP HB2 . 17886 1 803 . 1 1 68 68 ASP HB3 H 1 2.613 0.020 . 2 . . . . 68 ASP HB3 . 17886 1 804 . 1 1 68 68 ASP C C 13 176.216 0.3 . 1 . . . . 68 ASP C . 17886 1 805 . 1 1 68 68 ASP CA C 13 57.089 0.3 . 1 . . . . 68 ASP CA . 17886 1 806 . 1 1 68 68 ASP CB C 13 42.085 0.3 . 1 . . . . 68 ASP CB . 17886 1 807 . 1 1 68 68 ASP N N 15 114.795 0.3 . 1 . . . . 68 ASP N . 17886 1 808 . 1 1 69 69 ALA H H 1 7.904 0.020 . 1 . . . . 69 ALA H . 17886 1 809 . 1 1 69 69 ALA HA H 1 3.824 0.020 . 1 . . . . 69 ALA HA . 17886 1 810 . 1 1 69 69 ALA HB1 H 1 1.392 0.020 . 1 . . . . 69 ALA HB1 . 17886 1 811 . 1 1 69 69 ALA HB2 H 1 1.392 0.020 . 1 . . . . 69 ALA HB2 . 17886 1 812 . 1 1 69 69 ALA HB3 H 1 1.392 0.020 . 1 . . . . 69 ALA HB3 . 17886 1 813 . 1 1 69 69 ALA C C 13 175.108 0.3 . 1 . . . . 69 ALA C . 17886 1 814 . 1 1 69 69 ALA CA C 13 55.245 0.3 . 1 . . . . 69 ALA CA . 17886 1 815 . 1 1 69 69 ALA CB C 13 17.777 0.3 . 1 . . . . 69 ALA CB . 17886 1 816 . 1 1 69 69 ALA N N 15 122.060 0.3 . 1 . . . . 69 ALA N . 17886 1 817 . 1 1 70 70 VAL H H 1 8.421 0.020 . 1 . . . . 70 VAL H . 17886 1 818 . 1 1 70 70 VAL HA H 1 3.178 0.020 . 1 . . . . 70 VAL HA . 17886 1 819 . 1 1 70 70 VAL HB H 1 2.008 0.020 . 1 . . . . 70 VAL HB . 17886 1 820 . 1 1 70 70 VAL HG11 H 1 0.955 0.020 . 1 . . . . 70 VAL HG11 . 17886 1 821 . 1 1 70 70 VAL HG12 H 1 0.955 0.020 . 1 . . . . 70 VAL HG12 . 17886 1 822 . 1 1 70 70 VAL HG13 H 1 0.955 0.020 . 1 . . . . 70 VAL HG13 . 17886 1 823 . 1 1 70 70 VAL HG21 H 1 0.799 0.020 . 1 . . . . 70 VAL HG21 . 17886 1 824 . 1 1 70 70 VAL HG22 H 1 0.799 0.020 . 1 . . . . 70 VAL HG22 . 17886 1 825 . 1 1 70 70 VAL HG23 H 1 0.799 0.020 . 1 . . . . 70 VAL HG23 . 17886 1 826 . 1 1 70 70 VAL C C 13 174.456 0.3 . 1 . . . . 70 VAL C . 17886 1 827 . 1 1 70 70 VAL CA C 13 66.280 0.3 . 1 . . . . 70 VAL CA . 17886 1 828 . 1 1 70 70 VAL CB C 13 31.452 0.3 . 1 . . . . 70 VAL CB . 17886 1 829 . 1 1 70 70 VAL CG1 C 13 23.536 0.3 . 1 . . . . 70 VAL CG1 . 17886 1 830 . 1 1 70 70 VAL CG2 C 13 20.975 0.3 . 1 . . . . 70 VAL CG2 . 17886 1 831 . 1 1 70 70 VAL N N 15 116.690 0.3 . 1 . . . . 70 VAL N . 17886 1 832 . 1 1 71 71 GLU H H 1 8.017 0.020 . 1 . . . . 71 GLU H . 17886 1 833 . 1 1 71 71 GLU HA H 1 3.813 0.020 . 1 . . . . 71 GLU HA . 17886 1 834 . 1 1 71 71 GLU HB2 H 1 1.943 0.020 . 1 . . . . 71 GLU HB2 . 17886 1 835 . 1 1 71 71 GLU HB3 H 1 1.943 0.020 . 1 . . . . 71 GLU HB3 . 17886 1 836 . 1 1 71 71 GLU HG2 H 1 2.174 0.020 . 1 . . . . 71 GLU HG2 . 17886 1 837 . 1 1 71 71 GLU C C 13 175.482 0.3 . 1 . . . . 71 GLU C . 17886 1 838 . 1 1 71 71 GLU CA C 13 58.963 0.3 . 1 . . . . 71 GLU CA . 17886 1 839 . 1 1 71 71 GLU CB C 13 29.109 0.3 . 1 . . . . 71 GLU CB . 17886 1 840 . 1 1 71 71 GLU CG C 13 36.001 0.3 . 1 . . . . 71 GLU CG . 17886 1 841 . 1 1 71 71 GLU N N 15 117.342 0.3 . 1 . . . . 71 GLU N . 17886 1 842 . 1 1 72 72 TYR H H 1 7.591 0.020 . 1 . . . . 72 TYR H . 17886 1 843 . 1 1 72 72 TYR HA H 1 3.864 0.020 . 1 . . . . 72 TYR HA . 17886 1 844 . 1 1 72 72 TYR HB2 H 1 3.019 0.020 . 2 . . . . 72 TYR HB2 . 17886 1 845 . 1 1 72 72 TYR HB3 H 1 2.829 0.020 . 2 . . . . 72 TYR HB3 . 17886 1 846 . 1 1 72 72 TYR HD1 H 1 6.793 0.020 . 1 . . . . 72 TYR HD1 . 17886 1 847 . 1 1 72 72 TYR HE1 H 1 6.557 0.020 . 1 . . . . 72 TYR HE1 . 17886 1 848 . 1 1 72 72 TYR C C 13 175.537 0.3 . 1 . . . . 72 TYR C . 17886 1 849 . 1 1 72 72 TYR CA C 13 61.792 0.3 . 1 . . . . 72 TYR CA . 17886 1 850 . 1 1 72 72 TYR CB C 13 38.260 0.3 . 1 . . . . 72 TYR CB . 17886 1 851 . 1 1 72 72 TYR CD1 C 13 133.053 0.3 . 1 . . . . 72 TYR CD1 . 17886 1 852 . 1 1 72 72 TYR CE1 C 13 117.947 0.3 . 1 . . . . 72 TYR CE1 . 17886 1 853 . 1 1 72 72 TYR N N 15 117.209 0.3 . 1 . . . . 72 TYR N . 17886 1 854 . 1 1 73 73 ILE H H 1 8.171 0.020 . 1 . . . . 73 ILE H . 17886 1 855 . 1 1 73 73 ILE HA H 1 3.116 0.020 . 1 . . . . 73 ILE HA . 17886 1 856 . 1 1 73 73 ILE HB H 1 1.341 0.020 . 1 . . . . 73 ILE HB . 17886 1 857 . 1 1 73 73 ILE HG12 H 1 0.776 0.020 . 1 . . . . 73 ILE HG12 . 17886 1 858 . 1 1 73 73 ILE HG21 H 1 0.034 0.020 . 1 . . . . 73 ILE HG21 . 17886 1 859 . 1 1 73 73 ILE HG22 H 1 0.034 0.020 . 1 . . . . 73 ILE HG22 . 17886 1 860 . 1 1 73 73 ILE HG23 H 1 0.034 0.020 . 1 . . . . 73 ILE HG23 . 17886 1 861 . 1 1 73 73 ILE HD11 H 1 -0.117 0.020 . 1 . . . . 73 ILE HD11 . 17886 1 862 . 1 1 73 73 ILE HD12 H 1 -0.117 0.020 . 1 . . . . 73 ILE HD12 . 17886 1 863 . 1 1 73 73 ILE HD13 H 1 -0.117 0.020 . 1 . . . . 73 ILE HD13 . 17886 1 864 . 1 1 73 73 ILE C C 13 175.953 0.3 . 1 . . . . 73 ILE C . 17886 1 865 . 1 1 73 73 ILE CA C 13 63.706 0.3 . 1 . . . . 73 ILE CA . 17886 1 866 . 1 1 73 73 ILE CB C 13 36.898 0.3 . 1 . . . . 73 ILE CB . 17886 1 867 . 1 1 73 73 ILE CG1 C 13 28.814 0.3 . 1 . . . . 73 ILE CG1 . 17886 1 868 . 1 1 73 73 ILE CG2 C 13 17.450 0.3 . 1 . . . . 73 ILE CG2 . 17886 1 869 . 1 1 73 73 ILE CD1 C 13 12.423 0.3 . 1 . . . . 73 ILE CD1 . 17886 1 870 . 1 1 73 73 ILE N N 15 118.569 0.3 . 1 . . . . 73 ILE N . 17886 1 871 . 1 1 74 74 ALA H H 1 8.598 0.020 . 1 . . . . 74 ALA H . 17886 1 872 . 1 1 74 74 ALA HA H 1 3.852 0.020 . 1 . . . . 74 ALA HA . 17886 1 873 . 1 1 74 74 ALA HB1 H 1 1.316 0.020 . 1 . . . . 74 ALA HB1 . 17886 1 874 . 1 1 74 74 ALA HB2 H 1 1.316 0.020 . 1 . . . . 74 ALA HB2 . 17886 1 875 . 1 1 74 74 ALA HB3 H 1 1.316 0.020 . 1 . . . . 74 ALA HB3 . 17886 1 876 . 1 1 74 74 ALA C C 13 175.717 0.3 . 1 . . . . 74 ALA C . 17886 1 877 . 1 1 74 74 ALA CA C 13 54.458 0.3 . 1 . . . . 74 ALA CA . 17886 1 878 . 1 1 74 74 ALA CB C 13 18.263 0.3 . 1 . . . . 74 ALA CB . 17886 1 879 . 1 1 74 74 ALA N N 15 119.539 0.3 . 1 . . . . 74 ALA N . 17886 1 880 . 1 1 75 75 GLN H H 1 7.025 0.020 . 1 . . . . 75 GLN H . 17886 1 881 . 1 1 75 75 GLN HA H 1 4.268 0.020 . 1 . . . . 75 GLN HA . 17886 1 882 . 1 1 75 75 GLN HB2 H 1 1.952 0.020 . 1 . . . . 75 GLN HB2 . 17886 1 883 . 1 1 75 75 GLN HG2 H 1 2.365 0.020 . 1 . . . . 75 GLN HG2 . 17886 1 884 . 1 1 75 75 GLN HE21 H 1 7.348 0.020 . 1 . . . . 75 GLN HE21 . 17886 1 885 . 1 1 75 75 GLN HE22 H 1 6.692 0.020 . 1 . . . . 75 GLN HE22 . 17886 1 886 . 1 1 75 75 GLN C C 13 172.058 0.3 . 1 . . . . 75 GLN C . 17886 1 887 . 1 1 75 75 GLN CA C 13 54.787 0.3 . 1 . . . . 75 GLN CA . 17886 1 888 . 1 1 75 75 GLN CB C 13 28.695 0.3 . 1 . . . . 75 GLN CB . 17886 1 889 . 1 1 75 75 GLN CG C 13 33.761 0.3 . 1 . . . . 75 GLN CG . 17886 1 890 . 1 1 75 75 GLN N N 15 111.625 0.3 . 1 . . . . 75 GLN N . 17886 1 891 . 1 1 75 75 GLN NE2 N 15 112.021 0.3 . 1 . . . . 75 GLN NE2 . 17886 1 892 . 1 1 76 76 ASN H H 1 7.401 0.020 . 1 . . . . 76 ASN H . 17886 1 893 . 1 1 76 76 ASN HA H 1 4.848 0.020 . 1 . . . . 76 ASN HA . 17886 1 894 . 1 1 76 76 ASN HB2 H 1 2.746 0.020 . 2 . . . . 76 ASN HB2 . 17886 1 895 . 1 1 76 76 ASN HB3 H 1 2.235 0.020 . 2 . . . . 76 ASN HB3 . 17886 1 896 . 1 1 76 76 ASN HD21 H 1 6.553 0.020 . 1 . . . . 76 ASN HD21 . 17886 1 897 . 1 1 76 76 ASN HD22 H 1 7.065 0.020 . 1 . . . . 76 ASN HD22 . 17886 1 898 . 1 1 76 76 ASN CA C 13 50.863 0.3 . 1 . . . . 76 ASN CA . 17886 1 899 . 1 1 76 76 ASN CB C 13 39.363 0.3 . 1 . . . . 76 ASN CB . 17886 1 900 . 1 1 76 76 ASN N N 15 120.549 0.3 . 1 . . . . 76 ASN N . 17886 1 901 . 1 1 76 76 ASN ND2 N 15 113.474 0.3 . 1 . . . . 76 ASN ND2 . 17886 1 902 . 1 1 77 77 PRO HA H 1 4.369 0.020 . 1 . . . . 77 PRO HA . 17886 1 903 . 1 1 77 77 PRO HB2 H 1 2.226 0.020 . 2 . . . . 77 PRO HB2 . 17886 1 904 . 1 1 77 77 PRO HB3 H 1 1.895 0.020 . 2 . . . . 77 PRO HB3 . 17886 1 905 . 1 1 77 77 PRO C C 13 174.498 0.3 . 1 . . . . 77 PRO C . 17886 1 906 . 1 1 77 77 PRO CA C 13 63.712 0.3 . 1 . . . . 77 PRO CA . 17886 1 907 . 1 1 77 77 PRO CB C 13 32.128 0.3 . 1 . . . . 77 PRO CB . 17886 1 908 . 1 1 77 77 PRO CG C 13 27.188 0.3 . 1 . . . . 77 PRO CG . 17886 1 909 . 1 1 77 77 PRO CD C 13 51.134 0.3 . 1 . . . . 77 PRO CD . 17886 1 910 . 1 1 78 78 MET H H 1 8.232 0.020 . 1 . . . . 78 MET H . 17886 1 911 . 1 1 78 78 MET HA H 1 4.415 0.020 . 1 . . . . 78 MET HA . 17886 1 912 . 1 1 78 78 MET HG2 H 1 2.116 0.020 . 2 . . . . 78 MET HG2 . 17886 1 913 . 1 1 78 78 MET HG3 H 1 1.964 0.020 . 2 . . . . 78 MET HG3 . 17886 1 914 . 1 1 78 78 MET C C 13 173.472 0.3 . 1 . . . . 78 MET C . 17886 1 915 . 1 1 78 78 MET CA C 13 54.901 0.3 . 1 . . . . 78 MET CA . 17886 1 916 . 1 1 78 78 MET CB C 13 32.218 0.3 . 1 . . . . 78 MET CB . 17886 1 917 . 1 1 78 78 MET N N 15 116.658 0.3 . 1 . . . . 78 MET N . 17886 1 918 . 1 1 79 79 ALA H H 1 7.558 0.020 . 1 . . . . 79 ALA H . 17886 1 919 . 1 1 79 79 ALA HA H 1 4.192 0.020 . 1 . . . . 79 ALA HA . 17886 1 920 . 1 1 79 79 ALA HB1 H 1 1.394 0.020 . 1 . . . . 79 ALA HB1 . 17886 1 921 . 1 1 79 79 ALA HB2 H 1 1.394 0.020 . 1 . . . . 79 ALA HB2 . 17886 1 922 . 1 1 79 79 ALA HB3 H 1 1.394 0.020 . 1 . . . . 79 ALA HB3 . 17886 1 923 . 1 1 79 79 ALA C C 13 173.763 0.3 . 1 . . . . 79 ALA C . 17886 1 924 . 1 1 79 79 ALA CA C 13 52.714 0.3 . 1 . . . . 79 ALA CA . 17886 1 925 . 1 1 79 79 ALA CB C 13 19.656 0.3 . 1 . . . . 79 ALA CB . 17886 1 926 . 1 1 79 79 ALA N N 15 123.016 0.3 . 1 . . . . 79 ALA N . 17886 1 927 . 1 1 80 80 LYS H H 1 8.407 0.020 . 1 . . . . 80 LYS H . 17886 1 928 . 1 1 80 80 LYS HA H 1 4.218 0.020 . 1 . . . . 80 LYS HA . 17886 1 929 . 1 1 80 80 LYS HB2 H 1 1.575 0.020 . 1 . . . . 80 LYS HB2 . 17886 1 930 . 1 1 80 80 LYS HG2 H 1 1.390 0.020 . 1 . . . . 80 LYS HG2 . 17886 1 931 . 1 1 80 80 LYS HD2 H 1 1.729 0.020 . 1 . . . . 80 LYS HD2 . 17886 1 932 . 1 1 80 80 LYS HE2 H 1 2.921 0.020 . 1 . . . . 80 LYS HE2 . 17886 1 933 . 1 1 80 80 LYS CA C 13 57.151 0.3 . 1 . . . . 80 LYS CA . 17886 1 934 . 1 1 80 80 LYS CB C 13 33.841 0.3 . 1 . . . . 80 LYS CB . 17886 1 935 . 1 1 80 80 LYS N N 15 127.937 0.3 . 1 . . . . 80 LYS N . 17886 1 stop_ save_