data_18202 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18202 _Entry.Title ; Backbone and partial sidechain assignment (13C only) of hNaa50p assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-19 _Entry.Accession_date 2012-01-19 _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 'Backbone and partial sidechain assignment of the human N-alpha acetyltransferase 50 protein at 310 K based upon HNCO, HN(CA)CO, HNCA, HN(CO)CA, HNCACB, CBCA(CO)NH, CC(CO)NH and several amino acid edited 2D experiments (MUSIC)' _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 Annette Brenner . K. . 18202 2 Johan Lillehaug . R. . 18202 3 Rune Evjenth . H. . 18202 4 'Nils Aage' Froeystein . . . 18202 5 Paul Thompson . R. . 18202 6 Thomas Arnesen . . . 18202 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18202 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 544 18202 '15N chemical shifts' 140 18202 '1H chemical shifts' 140 18202 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 . . 2013-02-18 2012-01-19 update BMRB 'update entry citation' 18202 1 . . 2012-05-02 2012-01-19 original author 'original release' 18202 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2OB0 'Human MAK3 homolog in complex with Acetyl-CoA' 18202 PDB 2PSW 'Human MAK3 homolog in complex with CoA' 18202 PDB 3TFY 'Naa50p amino-terminal acetyltransferase bound to substrate peptide fragment and CoA' 18202 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18202 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22311970 _Citation.Full_citation . _Citation.Title 'Human protein N-terminal acetyltransferase hNaa50p (hNAT5/hSAN) follows ordered sequential catalytic mechanism: combined kinetic and NMR study.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 13 _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 10081 _Citation.Page_last 10088 _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 Rune Evjenth . H. . 18202 1 2 Annette Brenner . K. . 18202 1 3 Paul Thompson . R. . 18202 1 4 Thomas Arnesen . . . 18202 1 5 'Nils Age' Frystein . . . 18202 1 6 Johan Lillehaug . R. . 18202 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'enzymatic assay' 18202 1 'enzyme mechanism' 18202 1 NMR 18202 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18202 _Assembly.ID 1 _Assembly.Name hNaa50p _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 19576.8 _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 hNaa50p 1 $hNaa50p A . yes native no no . enzyme . 18202 1 2 'Acetyl-coenzyme A' 2 $entity_ACO B . no native no no . ligand . 18202 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2OB0 . . X-ray 1.80 'basically identical' . 18202 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'acetyl-CoA is the first substrate of hNaa50p' 18202 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hNaa50p _Entity.Sf_category entity _Entity.Sf_framecode hNaa50p _Entity.Entry_ID 18202 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hNaa50p _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 ; GAMVMKGSRIELGDVTPHNI KQLKRLNQVIFPVSYNDKFY KDVLEVGELAKLAYFNDIAV GAVCCRVDHSQNQKRLYIXT LGCLAPYRRLGIGTKXLNHV LNICEKDGTFDNIYLHVQIS NESAIDFYRKFGFEIIETKK NYYKRIEPADAHVLQKNLKV PSGQNADVQKTDN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-4 are remains from the AcTev cleavage site' _Entity.Ambiguous_conformational_states no _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 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19576.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'methionines 75 and 92 are selenomethionines' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2OB0 . "Human Mak3 Homolog In Complex With Acetyl-Coa" . . . . . 97.11 170 100.00 100.00 2.57e-117 . . . . 18202 1 2 no PDB 2PSW . "Human Mak3 Homolog In Complex With Coa" . . . . . 97.11 170 100.00 100.00 2.57e-117 . . . . 18202 1 3 no PDB 3TFY . "Naa50p Amino-Terminal Acetyltransferase Bound To Substrate Peptide Fragment And Coa" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 4 no DBJ BAB14397 . "unnamed protein product [Homo sapiens]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 5 no DBJ BAB14490 . "unnamed protein product [Homo sapiens]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 6 no DBJ BAB27439 . "unnamed protein product [Mus musculus]" . . . . . 97.69 168 97.04 97.63 6.11e-115 . . . . 18202 1 7 no DBJ BAE22602 . "unnamed protein product [Mus musculus]" . . . . . 97.69 168 97.04 97.63 6.11e-115 . . . . 18202 1 8 no DBJ BAE26378 . "unnamed protein product [Mus musculus]" . . . . . 97.69 168 97.04 97.63 6.11e-115 . . . . 18202 1 9 no EMBL CAG30965 . "hypothetical protein RCJMB04_1e13 [Gallus gallus]" . . . . . 87.86 153 98.03 98.03 2.03e-104 . . . . 18202 1 10 no EMBL CAH89629 . "hypothetical protein [Pongo abelii]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 11 no GB AAH12731 . "N-acetyltransferase 13 (GCN5-related) [Homo sapiens]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 12 no GB AAH57117 . "N-acetyltransferase 13 [Mus musculus]" . . . . . 97.69 169 97.63 98.22 1.50e-117 . . . . 18202 1 13 no GB AAI22618 . "N-acetyltransferase 13 (GCN5-related) [Bos taurus]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 14 no GB ABM84090 . "N-acetyltransferase 13 [synthetic construct]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 15 no GB ABM87460 . "N-acetyltransferase 13 [synthetic construct]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 16 no REF NP_001025949 . "N-alpha-acetyltransferase 50, NatE catalytic subunit [Gallus gallus]" . . . . . 87.86 153 98.03 98.03 2.03e-104 . . . . 18202 1 17 no REF NP_001069218 . "N-alpha-acetyltransferase 50 [Bos taurus]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 18 no REF NP_001124730 . "N-alpha-acetyltransferase 50 [Pongo abelii]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 19 no REF NP_001231736 . "N-alpha-acetyltransferase 50 [Sus scrofa]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 20 no REF NP_001248300 . "N-alpha-acetyltransferase 50 [Macaca mulatta]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 21 no SP Q0IIJ0 . "RecName: Full=N-alpha-acetyltransferase 50; AltName: Full=N-acetyltransferase 13; AltName: Full=NatE catalytic subunit" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 22 no SP Q5RF28 . "RecName: Full=N-alpha-acetyltransferase 50; AltName: Full=N-acetyltransferase NAT13; AltName: Full=NatE catalytic subunit" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 23 no SP Q6PGB6 . "RecName: Full=N-alpha-acetyltransferase 50; AltName: Full=N-acetyltransferase NAT13; AltName: Full=NatE catalytic subunit" . . . . . 97.69 169 97.63 98.22 1.50e-117 . . . . 18202 1 24 no SP Q9GZZ1 . "RecName: Full=N-alpha-acetyltransferase 50; AltName: Full=N-acetyltransferase 13; AltName: Full=N-acetyltransferase 5; Short=hN" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 25 no TPG DAA33506 . "TPA: N-acetyltransferase 13 [Bos taurus]" . . . . . 97.69 169 98.82 98.82 1.30e-118 . . . . 18202 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'N-alpha acetyltransferase' 18202 1 'N-epsilon acetyltransferase' 18202 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 -3 GLY . 18202 1 2 -2 ALA . 18202 1 3 -1 MET . 18202 1 4 0 VAL . 18202 1 5 1 MET . 18202 1 6 2 LYS . 18202 1 7 3 GLY . 18202 1 8 4 SER . 18202 1 9 5 ARG . 18202 1 10 6 ILE . 18202 1 11 7 GLU . 18202 1 12 8 LEU . 18202 1 13 9 GLY . 18202 1 14 10 ASP . 18202 1 15 11 VAL . 18202 1 16 12 THR . 18202 1 17 13 PRO . 18202 1 18 14 HIS . 18202 1 19 15 ASN . 18202 1 20 16 ILE . 18202 1 21 17 LYS . 18202 1 22 18 GLN . 18202 1 23 19 LEU . 18202 1 24 20 LYS . 18202 1 25 21 ARG . 18202 1 26 22 LEU . 18202 1 27 23 ASN . 18202 1 28 24 GLN . 18202 1 29 25 VAL . 18202 1 30 26 ILE . 18202 1 31 27 PHE . 18202 1 32 28 PRO . 18202 1 33 29 VAL . 18202 1 34 30 SER . 18202 1 35 31 TYR . 18202 1 36 32 ASN . 18202 1 37 33 ASP . 18202 1 38 34 LYS . 18202 1 39 35 PHE . 18202 1 40 36 TYR . 18202 1 41 37 LYS . 18202 1 42 38 ASP . 18202 1 43 39 VAL . 18202 1 44 40 LEU . 18202 1 45 41 GLU . 18202 1 46 42 VAL . 18202 1 47 43 GLY . 18202 1 48 44 GLU . 18202 1 49 45 LEU . 18202 1 50 46 ALA . 18202 1 51 47 LYS . 18202 1 52 48 LEU . 18202 1 53 49 ALA . 18202 1 54 50 TYR . 18202 1 55 51 PHE . 18202 1 56 52 ASN . 18202 1 57 53 ASP . 18202 1 58 54 ILE . 18202 1 59 55 ALA . 18202 1 60 56 VAL . 18202 1 61 57 GLY . 18202 1 62 58 ALA . 18202 1 63 59 VAL . 18202 1 64 60 CYS . 18202 1 65 61 CYS . 18202 1 66 62 ARG . 18202 1 67 63 VAL . 18202 1 68 64 ASP . 18202 1 69 65 HIS . 18202 1 70 66 SER . 18202 1 71 67 GLN . 18202 1 72 68 ASN . 18202 1 73 69 GLN . 18202 1 74 70 LYS . 18202 1 75 71 ARG . 18202 1 76 72 LEU . 18202 1 77 73 TYR . 18202 1 78 74 ILE . 18202 1 79 75 MSE . 18202 1 80 76 THR . 18202 1 81 77 LEU . 18202 1 82 78 GLY . 18202 1 83 79 CYS . 18202 1 84 80 LEU . 18202 1 85 81 ALA . 18202 1 86 82 PRO . 18202 1 87 83 TYR . 18202 1 88 84 ARG . 18202 1 89 85 ARG . 18202 1 90 86 LEU . 18202 1 91 87 GLY . 18202 1 92 88 ILE . 18202 1 93 89 GLY . 18202 1 94 90 THR . 18202 1 95 91 LYS . 18202 1 96 92 MSE . 18202 1 97 93 LEU . 18202 1 98 94 ASN . 18202 1 99 95 HIS . 18202 1 100 96 VAL . 18202 1 101 97 LEU . 18202 1 102 98 ASN . 18202 1 103 99 ILE . 18202 1 104 100 CYS . 18202 1 105 101 GLU . 18202 1 106 102 LYS . 18202 1 107 103 ASP . 18202 1 108 104 GLY . 18202 1 109 105 THR . 18202 1 110 106 PHE . 18202 1 111 107 ASP . 18202 1 112 108 ASN . 18202 1 113 109 ILE . 18202 1 114 110 TYR . 18202 1 115 111 LEU . 18202 1 116 112 HIS . 18202 1 117 113 VAL . 18202 1 118 114 GLN . 18202 1 119 115 ILE . 18202 1 120 116 SER . 18202 1 121 117 ASN . 18202 1 122 118 GLU . 18202 1 123 119 SER . 18202 1 124 120 ALA . 18202 1 125 121 ILE . 18202 1 126 122 ASP . 18202 1 127 123 PHE . 18202 1 128 124 TYR . 18202 1 129 125 ARG . 18202 1 130 126 LYS . 18202 1 131 127 PHE . 18202 1 132 128 GLY . 18202 1 133 129 PHE . 18202 1 134 130 GLU . 18202 1 135 131 ILE . 18202 1 136 132 ILE . 18202 1 137 133 GLU . 18202 1 138 134 THR . 18202 1 139 135 LYS . 18202 1 140 136 LYS . 18202 1 141 137 ASN . 18202 1 142 138 TYR . 18202 1 143 139 TYR . 18202 1 144 140 LYS . 18202 1 145 141 ARG . 18202 1 146 142 ILE . 18202 1 147 143 GLU . 18202 1 148 144 PRO . 18202 1 149 145 ALA . 18202 1 150 146 ASP . 18202 1 151 147 ALA . 18202 1 152 148 HIS . 18202 1 153 149 VAL . 18202 1 154 150 LEU . 18202 1 155 151 GLN . 18202 1 156 152 LYS . 18202 1 157 153 ASN . 18202 1 158 154 LEU . 18202 1 159 155 LYS . 18202 1 160 156 VAL . 18202 1 161 157 PRO . 18202 1 162 158 SER . 18202 1 163 159 GLY . 18202 1 164 160 GLN . 18202 1 165 161 ASN . 18202 1 166 162 ALA . 18202 1 167 163 ASP . 18202 1 168 164 VAL . 18202 1 169 165 GLN . 18202 1 170 166 LYS . 18202 1 171 167 THR . 18202 1 172 168 ASP . 18202 1 173 169 ASN . 18202 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 . GLY 1 1 18202 1 . ALA 2 2 18202 1 . MET 3 3 18202 1 . VAL 4 4 18202 1 . MET 5 5 18202 1 . LYS 6 6 18202 1 . GLY 7 7 18202 1 . SER 8 8 18202 1 . ARG 9 9 18202 1 . ILE 10 10 18202 1 . GLU 11 11 18202 1 . LEU 12 12 18202 1 . GLY 13 13 18202 1 . ASP 14 14 18202 1 . VAL 15 15 18202 1 . THR 16 16 18202 1 . PRO 17 17 18202 1 . HIS 18 18 18202 1 . ASN 19 19 18202 1 . ILE 20 20 18202 1 . LYS 21 21 18202 1 . GLN 22 22 18202 1 . LEU 23 23 18202 1 . LYS 24 24 18202 1 . ARG 25 25 18202 1 . LEU 26 26 18202 1 . ASN 27 27 18202 1 . GLN 28 28 18202 1 . VAL 29 29 18202 1 . ILE 30 30 18202 1 . PHE 31 31 18202 1 . PRO 32 32 18202 1 . VAL 33 33 18202 1 . SER 34 34 18202 1 . TYR 35 35 18202 1 . ASN 36 36 18202 1 . ASP 37 37 18202 1 . LYS 38 38 18202 1 . PHE 39 39 18202 1 . TYR 40 40 18202 1 . LYS 41 41 18202 1 . ASP 42 42 18202 1 . VAL 43 43 18202 1 . LEU 44 44 18202 1 . GLU 45 45 18202 1 . VAL 46 46 18202 1 . GLY 47 47 18202 1 . GLU 48 48 18202 1 . LEU 49 49 18202 1 . ALA 50 50 18202 1 . LYS 51 51 18202 1 . LEU 52 52 18202 1 . ALA 53 53 18202 1 . TYR 54 54 18202 1 . PHE 55 55 18202 1 . ASN 56 56 18202 1 . ASP 57 57 18202 1 . ILE 58 58 18202 1 . ALA 59 59 18202 1 . VAL 60 60 18202 1 . GLY 61 61 18202 1 . ALA 62 62 18202 1 . VAL 63 63 18202 1 . CYS 64 64 18202 1 . CYS 65 65 18202 1 . ARG 66 66 18202 1 . VAL 67 67 18202 1 . ASP 68 68 18202 1 . HIS 69 69 18202 1 . SER 70 70 18202 1 . GLN 71 71 18202 1 . ASN 72 72 18202 1 . GLN 73 73 18202 1 . LYS 74 74 18202 1 . ARG 75 75 18202 1 . LEU 76 76 18202 1 . TYR 77 77 18202 1 . ILE 78 78 18202 1 . MSE 79 79 18202 1 . THR 80 80 18202 1 . LEU 81 81 18202 1 . GLY 82 82 18202 1 . CYS 83 83 18202 1 . LEU 84 84 18202 1 . ALA 85 85 18202 1 . PRO 86 86 18202 1 . TYR 87 87 18202 1 . ARG 88 88 18202 1 . ARG 89 89 18202 1 . LEU 90 90 18202 1 . GLY 91 91 18202 1 . ILE 92 92 18202 1 . GLY 93 93 18202 1 . THR 94 94 18202 1 . LYS 95 95 18202 1 . MSE 96 96 18202 1 . LEU 97 97 18202 1 . ASN 98 98 18202 1 . HIS 99 99 18202 1 . VAL 100 100 18202 1 . LEU 101 101 18202 1 . ASN 102 102 18202 1 . ILE 103 103 18202 1 . CYS 104 104 18202 1 . GLU 105 105 18202 1 . LYS 106 106 18202 1 . ASP 107 107 18202 1 . GLY 108 108 18202 1 . THR 109 109 18202 1 . PHE 110 110 18202 1 . ASP 111 111 18202 1 . ASN 112 112 18202 1 . ILE 113 113 18202 1 . TYR 114 114 18202 1 . LEU 115 115 18202 1 . HIS 116 116 18202 1 . VAL 117 117 18202 1 . GLN 118 118 18202 1 . ILE 119 119 18202 1 . SER 120 120 18202 1 . ASN 121 121 18202 1 . GLU 122 122 18202 1 . SER 123 123 18202 1 . ALA 124 124 18202 1 . ILE 125 125 18202 1 . ASP 126 126 18202 1 . PHE 127 127 18202 1 . TYR 128 128 18202 1 . ARG 129 129 18202 1 . LYS 130 130 18202 1 . PHE 131 131 18202 1 . GLY 132 132 18202 1 . PHE 133 133 18202 1 . GLU 134 134 18202 1 . ILE 135 135 18202 1 . ILE 136 136 18202 1 . GLU 137 137 18202 1 . THR 138 138 18202 1 . LYS 139 139 18202 1 . LYS 140 140 18202 1 . ASN 141 141 18202 1 . TYR 142 142 18202 1 . TYR 143 143 18202 1 . LYS 144 144 18202 1 . ARG 145 145 18202 1 . ILE 146 146 18202 1 . GLU 147 147 18202 1 . PRO 148 148 18202 1 . ALA 149 149 18202 1 . ASP 150 150 18202 1 . ALA 151 151 18202 1 . HIS 152 152 18202 1 . VAL 153 153 18202 1 . LEU 154 154 18202 1 . GLN 155 155 18202 1 . LYS 156 156 18202 1 . ASN 157 157 18202 1 . LEU 158 158 18202 1 . LYS 159 159 18202 1 . VAL 160 160 18202 1 . PRO 161 161 18202 1 . SER 162 162 18202 1 . GLY 163 163 18202 1 . GLN 164 164 18202 1 . ASN 165 165 18202 1 . ALA 166 166 18202 1 . ASP 167 167 18202 1 . VAL 168 168 18202 1 . GLN 169 169 18202 1 . LYS 170 170 18202 1 . THR 171 171 18202 1 . ASP 172 172 18202 1 . ASN 173 173 18202 1 stop_ save_ save_entity_ACO _Entity.Sf_category entity _Entity.Sf_framecode entity_ACO _Entity.Entry_ID 18202 _Entity.ID 2 _Entity.BMRB_code ACO _Entity.Name 'ACETYL COENZYME *A' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ACO _Entity.Nonpolymer_comp_label $chem_comp_ACO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 809.571 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ACETYL COENZYME *A' BMRB 18202 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ACETYL COENZYME *A' BMRB 18202 2 ACO 'Three letter code' 18202 2 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 1 ACO $chem_comp_ACO 18202 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ACO C 18202 2 2 1 ACO C1B 18202 2 3 1 ACO C2A 18202 2 4 1 ACO C2B 18202 2 5 1 ACO C2P 18202 2 6 1 ACO C3B 18202 2 7 1 ACO C3P 18202 2 8 1 ACO C4A 18202 2 9 1 ACO C4B 18202 2 10 1 ACO C5A 18202 2 11 1 ACO C5B 18202 2 12 1 ACO C5P 18202 2 13 1 ACO C6A 18202 2 14 1 ACO C6P 18202 2 15 1 ACO C7P 18202 2 16 1 ACO C8A 18202 2 17 1 ACO C9P 18202 2 18 1 ACO CAP 18202 2 19 1 ACO CBP 18202 2 20 1 ACO CCP 18202 2 21 1 ACO CDP 18202 2 22 1 ACO CEP 18202 2 23 1 ACO CH3 18202 2 24 1 ACO H10 18202 2 25 1 ACO H121 18202 2 26 1 ACO H122 18202 2 27 1 ACO H131 18202 2 28 1 ACO H132 18202 2 29 1 ACO H133 18202 2 30 1 ACO H141 18202 2 31 1 ACO H142 18202 2 32 1 ACO H143 18202 2 33 1 ACO H1B 18202 2 34 1 ACO H21 18202 2 35 1 ACO H22 18202 2 36 1 ACO H2A 18202 2 37 1 ACO H2B 18202 2 38 1 ACO H31 18202 2 39 1 ACO H32 18202 2 40 1 ACO H3B 18202 2 41 1 ACO H4B 18202 2 42 1 ACO H51A 18202 2 43 1 ACO H52A 18202 2 44 1 ACO H61 18202 2 45 1 ACO H61A 18202 2 46 1 ACO H62 18202 2 47 1 ACO H62A 18202 2 48 1 ACO H71 18202 2 49 1 ACO H72 18202 2 50 1 ACO H8A 18202 2 51 1 ACO HH31 18202 2 52 1 ACO HH32 18202 2 53 1 ACO HH33 18202 2 54 1 ACO HN4 18202 2 55 1 ACO HN8 18202 2 56 1 ACO HO1 18202 2 57 1 ACO HO2A 18202 2 58 1 ACO HOA2 18202 2 59 1 ACO HOA5 18202 2 60 1 ACO HOA8 18202 2 61 1 ACO HOA9 18202 2 62 1 ACO N1A 18202 2 63 1 ACO N3A 18202 2 64 1 ACO N4P 18202 2 65 1 ACO N6A 18202 2 66 1 ACO N7A 18202 2 67 1 ACO N8P 18202 2 68 1 ACO N9A 18202 2 69 1 ACO O 18202 2 70 1 ACO O1A 18202 2 71 1 ACO O2A 18202 2 72 1 ACO O2B 18202 2 73 1 ACO O3A 18202 2 74 1 ACO O3B 18202 2 75 1 ACO O4A 18202 2 76 1 ACO O4B 18202 2 77 1 ACO O5A 18202 2 78 1 ACO O5B 18202 2 79 1 ACO O5P 18202 2 80 1 ACO O6A 18202 2 81 1 ACO O7A 18202 2 82 1 ACO O8A 18202 2 83 1 ACO O9A 18202 2 84 1 ACO O9P 18202 2 85 1 ACO OAP 18202 2 86 1 ACO P1A 18202 2 87 1 ACO P2A 18202 2 88 1 ACO P3B 18202 2 89 1 ACO S1P 18202 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 18202 _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 $hNaa50p . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18202 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 18202 _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 $hNaa50p . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 Star (DE3)' . . . . . . . . . . . . . . . pETM-30 . . . . . . 18202 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACO _Chem_comp.Entry_ID 18202 _Chem_comp.ID ACO _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL COENZYME *A' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACO _Chem_comp.PDB_code ACO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACO _Chem_comp.Number_atoms_all 89 _Chem_comp.Number_atoms_nh 51 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 yes _Chem_comp.Formula 'C23 H38 N7 O17 P3 S' _Chem_comp.Formula_weight 809.571 _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 4CSC _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18202 ACO CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18202 ACO CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.341 18202 ACO CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 SMILES CACTVS 3.341 18202 ACO InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 InChI InChI 1.03 18202 ACO O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C SMILES ACDLabs 10.04 18202 ACO ZSLZBFCDCINBPY-ZSJPKINUSA-N InChIKey InChI 1.03 18202 ACO 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 'S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ethanethioate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18202 ACO 'S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 18202 ACO 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 N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 19.454 . -8.026 . 13.229 . 4.880 1.108 -10.650 1 . 18202 ACO C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 19.031 . -8.723 . 14.335 . 3.865 1.949 -10.587 2 . 18202 ACO N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 18.216 . -9.761 . 14.349 . 2.906 1.834 -9.692 3 . 18202 ACO C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 17.880 . -10.166 . 13.105 . 2.922 0.844 -8.806 4 . 18202 ACO C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 18.255 . -9.596 . 11.880 . 3.985 -0.074 -8.828 5 . 18202 ACO C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 19.131 . -8.416 . 11.965 . 4.984 0.090 -9.802 6 . 18202 ACO N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 19.609 . -7.773 . 10.933 . 6.052 -0.786 -9.876 7 . 18202 ACO N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 17.746 . -10.305 . 10.829 . 3.765 -0.963 -7.830 8 . 18202 ACO C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 17.077 . -11.300 . 11.352 . 2.664 -0.653 -7.208 9 . 18202 ACO N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 17.092 . -11.255 . 12.744 . 2.109 0.457 -7.771 10 . 18202 ACO C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 16.126 . -11.919 . 13.658 . 0.867 1.113 -7.352 11 . 18202 ACO C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 14.706 . -11.727 . 13.201 . -0.359 0.446 -8.025 12 . 18202 ACO O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 14.344 . -10.393 . 13.602 . -0.607 1.017 -9.312 13 . 18202 ACO C3B C3B C3B AC3* . C . . S 0 . . . 1 no no . . . . 14.087 . -12.802 . 14.105 . -1.502 0.796 -7.036 14 . 18202 ACO O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 14.151 . -12.386 . 15.441 . -2.229 1.937 -7.496 15 . 18202 ACO P3B P3B P3B AP3* . P . . N 0 . . . 1 no no . . . . 12.752 . -12.925 . 16.226 . -3.762 1.474 -7.665 16 . 18202 ACO O7A O7A O7A AO7 . O . . N 0 . . . 1 no no . . . . 11.450 . -12.417 . 15.444 . -4.284 1.009 -6.361 17 . 18202 ACO O8A O8A O8A AO8 . O . . N 0 . . . 1 no no . . . . 12.674 . -12.290 . 17.682 . -4.644 2.717 -8.184 18 . 18202 ACO O9A O9A O9A AO9 . O . . N 0 . . . 1 no no . . . . 12.854 . -14.510 . 16.260 . -3.845 0.274 -8.736 19 . 18202 ACO C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 15.029 . -13.998 . 13.790 . -0.771 1.110 -5.716 20 . 18202 ACO O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 16.332 . -13.345 . 13.539 . 0.633 0.905 -5.943 21 . 18202 ACO C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 14.785 . -14.905 . 12.590 . -1.262 0.171 -4.613 22 . 18202 ACO O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 14.345 . -14.017 . 11.510 . -0.574 0.464 -3.396 23 . 18202 ACO P1A P1A P1A AP1 . P . . S 0 . . . 1 no no . . . . 14.851 . -14.286 . 10.004 . -1.138 -0.555 -2.285 24 . 18202 ACO O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 14.034 . -15.422 . 9.445 . -0.875 -1.947 -2.714 25 . 18202 ACO O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 16.361 . -14.371 . 9.930 . -2.724 -0.337 -2.112 26 . 18202 ACO O3A O3A O3A AO3 . O . . N 0 . . . 1 no no . . . . 14.383 . -13.014 . 9.225 . -0.401 -0.279 -0.880 27 . 18202 ACO P2A P2A P2A AP2 . P . . S 0 . . . 1 no no . . . . 12.972 . -12.627 . 8.484 . -1.010 -1.329 0.178 28 . 18202 ACO O4A O4A O4A AO4 . O . . N 0 . . . 1 no no . . . . 12.853 . -13.313 . 7.102 . -2.470 -1.116 0.299 29 . 18202 ACO O5A O5A O5A AO5 . O . . N 0 . . . 1 no no . . . . 11.730 . -12.862 . 9.384 . -0.727 -2.830 -0.330 30 . 18202 ACO O6A O6A O6A AO6 . O . . N 0 . . . 1 no no . . . . 13.294 . -11.033 . 8.301 . -0.315 -1.108 1.613 31 . 18202 ACO CBP CBP CBP PC11 . C . . N 0 . . . 1 no no . . . . 14.722 . -9.255 . 7.586 . -0.273 -1.907 3.893 32 . 18202 ACO CCP CCP CCP PC12 . C . . N 0 . . . 1 no no . . . . 14.299 . -10.695 . 7.342 . -0.894 -2.063 2.504 33 . 18202 ACO CDP CDP CDP PC13 . C . . N 0 . . . 1 no no . . . . 15.399 . -8.610 . 6.342 . -0.542 -0.494 4.416 34 . 18202 ACO CEP CEP CEP PC14 . C . . N 0 . . . 1 no no . . . . 13.360 . -8.579 . 7.900 . 1.236 -2.140 3.807 35 . 18202 ACO CAP CAP CAP PC10 . C . . R 0 . . . 1 no no . . . . 15.698 . -9.274 . 8.810 . -0.893 -2.929 4.847 36 . 18202 ACO OAP OAP OAP PO10 . O . . N 0 . . . 1 no no . . . . 16.876 . -10.022 . 8.513 . -0.744 -4.242 4.302 37 . 18202 ACO C9P C9P C9P PC9 . C . . N 0 . . . 1 no no . . . . 16.011 . -7.871 . 9.428 . -0.197 -2.858 6.182 38 . 18202 ACO O9P O9P O9P PO9 . O . . N 0 . . . 1 no no . . . . 15.199 . -7.343 . 10.304 . 0.579 -3.730 6.508 39 . 18202 ACO N8P N8P N8P PN8 . N . . N 0 . . . 1 no no . . . . 17.157 . -7.286 . 9.025 . -0.438 -1.825 7.013 40 . 18202 ACO C7P C7P C7P PC7 . C . . N 0 . . . 1 no no . . . . 17.489 . -5.881 . 9.314 . 0.252 -1.745 8.302 41 . 18202 ACO C6P C6P C6P PC6 . C . . N 0 . . . 1 no no . . . . 16.590 . -4.936 . 8.485 . -0.197 -0.486 9.046 42 . 18202 ACO C5P C5P C5P PC5 . C . . N 0 . . . 1 no no . . . . 17.099 . -4.759 . 7.062 . 0.513 -0.404 10.372 43 . 18202 ACO O5P O5P O5P PO5 . O . . N 0 . . . 1 no no . . . . 18.326 . -4.634 . 6.780 . 1.302 -1.268 10.691 44 . 18202 ACO N4P N4P N4P PN4 . N . . N 0 . . . 1 no no . . . . 16.168 . -4.615 . 6.173 . 0.272 0.628 11.203 45 . 18202 ACO C3P C3P C3P PC3 . C . . N 0 . . . 1 no no . . . . 16.439 . -4.543 . 4.699 . 0.963 0.708 12.492 46 . 18202 ACO C2P C2P C2P PC2 . C . . N 0 . . . 1 no no . . . . 16.572 . -5.971 . 4.041 . 0.513 1.968 13.235 47 . 18202 ACO S1P S1P S1P PS1 . S . . N 0 . . . 1 no no . . . . 16.780 . -5.770 . 2.235 . 1.367 2.066 14.828 48 . 18202 ACO C C C C . C . . N 0 . . . 1 no no . . . . 15.521 . -4.551 . 1.818 . 0.700 3.522 15.434 49 . 18202 ACO O O O O . O . . N 0 . . . 1 no no . . . . 14.544 . -4.705 . 2.505 . -0.111 4.137 14.775 50 . 18202 ACO CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . 15.740 . -3.367 . 0.874 . 1.122 4.039 16.785 51 . 18202 ACO H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 19.388 . -8.412 . 15.331 . 3.819 2.763 -11.296 52 . 18202 ACO H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 19.367 . -8.065 . 9.986 . 6.736 -0.662 -10.553 53 . 18202 ACO H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 20.625 . -7.751 . 11.011 . 6.117 -1.525 -9.251 54 . 18202 ACO H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 16.580 . -12.055 . 10.720 . 2.251 -1.195 -6.371 55 . 18202 ACO H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 16.280 . -11.498 . 14.679 . 0.900 2.177 -7.583 56 . 18202 ACO H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 14.439 . -11.818 . 12.122 . -0.224 -0.632 -8.099 57 . 18202 ACO HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 13.447 . -10.271 . 13.313 . 0.177 0.844 -9.850 58 . 18202 ACO H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 13.009 . -13.035 . 13.939 . -2.170 -0.054 -6.908 59 . 18202 ACO HOA8 HOA8 HOA8 8HOA . H . . N 0 . . . 0 no no . . . . 11.888 . -12.592 . 18.122 . -5.552 2.398 -8.272 60 . 18202 ACO HOA9 HOA9 HOA9 9HOA . H . . N 0 . . . 0 no no . . . . 12.068 . -14.812 . 16.700 . -3.496 0.619 -9.569 61 . 18202 ACO H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 14.898 . -14.698 . 14.648 . -0.952 2.146 -5.429 62 . 18202 ACO H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 15.662 . -15.537 . 12.320 . -1.067 -0.861 -4.901 63 . 18202 ACO H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 14.078 . -15.742 . 12.797 . -2.334 0.310 -4.468 64 . 18202 ACO HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 16.659 . -14.529 . 9.042 . -2.851 0.579 -1.832 65 . 18202 ACO HOA5 HOA5 HOA5 5HOA . H . . N 0 . . . 0 no no . . . . 10.912 . -12.637 . 8.954 . 0.232 -2.926 -0.395 66 . 18202 ACO H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 15.159 . -11.403 . 7.352 . -0.702 -3.070 2.132 67 . 18202 ACO H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 13.969 . -10.874 . 6.292 . -1.969 -1.897 2.565 68 . 18202 ACO H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 15.709 . -7.554 . 6.520 . -1.609 -0.372 4.602 69 . 18202 ACO H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 16.259 . -9.225 . 5.990 . 0.008 -0.338 5.343 70 . 18202 ACO H133 H133 H133 3H13 . H . . N 0 . . . 0 no no . . . . 14.742 . -8.687 . 5.443 . -0.217 0.235 3.674 71 . 18202 ACO H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 13.670 . -7.523 . 8.078 . 1.427 -3.146 3.435 72 . 18202 ACO H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 12.570 . -8.717 . 7.124 . 1.677 -1.411 3.127 73 . 18202 ACO H143 H143 H143 3H14 . H . . N 0 . . . 0 no no . . . . 12.775 . -9.048 . 8.725 . 1.678 -2.028 4.797 74 . 18202 ACO H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 15.147 . -9.800 . 9.624 . -1.953 -2.709 4.978 75 . 18202 ACO HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 17.468 . -10.033 . 9.255 . 0.205 -4.396 4.202 76 . 18202 ACO HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . 17.773 . -7.907 . 8.500 . -1.070 -1.134 6.758 77 . 18202 ACO H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 17.433 . -5.656 . 10.404 . 1.328 -1.703 8.135 78 . 18202 ACO H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 18.572 . -5.668 . 9.156 . 0.011 -2.625 8.899 79 . 18202 ACO H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 15.528 . -5.278 . 8.494 . -1.274 -0.528 9.212 80 . 18202 ACO H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 16.463 . -3.951 . 8.993 . 0.043 0.393 8.449 81 . 18202 ACO HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 no no . . . . 15.252 . -4.560 . 6.618 . -0.358 1.319 10.947 82 . 18202 ACO H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 15.666 . -3.930 . 4.177 . 2.040 0.750 12.325 83 . 18202 ACO H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 17.336 . -3.917 . 4.485 . 0.722 -0.171 13.089 84 . 18202 ACO H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 17.388 . -6.576 . 4.499 . -0.562 1.926 13.402 85 . 18202 ACO H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 15.718 . -6.640 . 4.299 . 0.754 2.847 12.638 86 . 18202 ACO HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 no no . . . . 14.960 . -2.612 . 0.615 . 0.595 4.969 16.998 87 . 18202 ACO HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 no no . . . . 16.621 . -2.803 . 1.260 . 0.879 3.300 17.549 88 . 18202 ACO HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 no no . . . . 16.117 . -3.785 . -0.088 . 2.196 4.221 16.785 89 . 18202 ACO 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 N1A C2A yes N 1 . 18202 ACO 2 . DOUB N1A C6A yes N 2 . 18202 ACO 3 . DOUB C2A N3A yes N 3 . 18202 ACO 4 . SING C2A H2A no N 4 . 18202 ACO 5 . SING N3A C4A yes N 5 . 18202 ACO 6 . DOUB C4A C5A yes N 6 . 18202 ACO 7 . SING C4A N9A yes N 7 . 18202 ACO 8 . SING C5A C6A yes N 8 . 18202 ACO 9 . SING C5A N7A yes N 9 . 18202 ACO 10 . SING C6A N6A no N 10 . 18202 ACO 11 . SING N6A H61A no N 11 . 18202 ACO 12 . SING N6A H62A no N 12 . 18202 ACO 13 . DOUB N7A C8A yes N 13 . 18202 ACO 14 . SING C8A N9A yes N 14 . 18202 ACO 15 . SING C8A H8A no N 15 . 18202 ACO 16 . SING N9A C1B no N 16 . 18202 ACO 17 . SING C1B C2B no N 17 . 18202 ACO 18 . SING C1B O4B no N 18 . 18202 ACO 19 . SING C1B H1B no N 19 . 18202 ACO 20 . SING C2B O2B no N 20 . 18202 ACO 21 . SING C2B C3B no N 21 . 18202 ACO 22 . SING C2B H2B no N 22 . 18202 ACO 23 . SING O2B HO2A no N 23 . 18202 ACO 24 . SING C3B O3B no N 24 . 18202 ACO 25 . SING C3B C4B no N 25 . 18202 ACO 26 . SING C3B H3B no N 26 . 18202 ACO 27 . SING O3B P3B no N 27 . 18202 ACO 28 . DOUB P3B O7A no N 28 . 18202 ACO 29 . SING P3B O8A no N 29 . 18202 ACO 30 . SING P3B O9A no N 30 . 18202 ACO 31 . SING O8A HOA8 no N 31 . 18202 ACO 32 . SING O9A HOA9 no N 32 . 18202 ACO 33 . SING C4B O4B no N 33 . 18202 ACO 34 . SING C4B C5B no N 34 . 18202 ACO 35 . SING C4B H4B no N 35 . 18202 ACO 36 . SING C5B O5B no N 36 . 18202 ACO 37 . SING C5B H51A no N 37 . 18202 ACO 38 . SING C5B H52A no N 38 . 18202 ACO 39 . SING O5B P1A no N 39 . 18202 ACO 40 . DOUB P1A O1A no N 40 . 18202 ACO 41 . SING P1A O2A no N 41 . 18202 ACO 42 . SING P1A O3A no N 42 . 18202 ACO 43 . SING O2A HOA2 no N 43 . 18202 ACO 44 . SING O3A P2A no N 44 . 18202 ACO 45 . DOUB P2A O4A no N 45 . 18202 ACO 46 . SING P2A O5A no N 46 . 18202 ACO 47 . SING P2A O6A no N 47 . 18202 ACO 48 . SING O5A HOA5 no N 48 . 18202 ACO 49 . SING O6A CCP no N 49 . 18202 ACO 50 . SING CBP CCP no N 50 . 18202 ACO 51 . SING CBP CDP no N 51 . 18202 ACO 52 . SING CBP CEP no N 52 . 18202 ACO 53 . SING CBP CAP no N 53 . 18202 ACO 54 . SING CCP H121 no N 54 . 18202 ACO 55 . SING CCP H122 no N 55 . 18202 ACO 56 . SING CDP H131 no N 56 . 18202 ACO 57 . SING CDP H132 no N 57 . 18202 ACO 58 . SING CDP H133 no N 58 . 18202 ACO 59 . SING CEP H141 no N 59 . 18202 ACO 60 . SING CEP H142 no N 60 . 18202 ACO 61 . SING CEP H143 no N 61 . 18202 ACO 62 . SING CAP OAP no N 62 . 18202 ACO 63 . SING CAP C9P no N 63 . 18202 ACO 64 . SING CAP H10 no N 64 . 18202 ACO 65 . SING OAP HO1 no N 65 . 18202 ACO 66 . DOUB C9P O9P no N 66 . 18202 ACO 67 . SING C9P N8P no N 67 . 18202 ACO 68 . SING N8P C7P no N 68 . 18202 ACO 69 . SING N8P HN8 no N 69 . 18202 ACO 70 . SING C7P C6P no N 70 . 18202 ACO 71 . SING C7P H71 no N 71 . 18202 ACO 72 . SING C7P H72 no N 72 . 18202 ACO 73 . SING C6P C5P no N 73 . 18202 ACO 74 . SING C6P H61 no N 74 . 18202 ACO 75 . SING C6P H62 no N 75 . 18202 ACO 76 . DOUB C5P O5P no N 76 . 18202 ACO 77 . SING C5P N4P no N 77 . 18202 ACO 78 . SING N4P C3P no N 78 . 18202 ACO 79 . SING N4P HN4 no N 79 . 18202 ACO 80 . SING C3P C2P no N 80 . 18202 ACO 81 . SING C3P H31 no N 81 . 18202 ACO 82 . SING C3P H32 no N 82 . 18202 ACO 83 . SING C2P S1P no N 83 . 18202 ACO 84 . SING C2P H21 no N 84 . 18202 ACO 85 . SING C2P H22 no N 85 . 18202 ACO 86 . SING S1P C no N 86 . 18202 ACO 87 . DOUB C O no N 87 . 18202 ACO 88 . SING C CH3 no N 88 . 18202 ACO 89 . SING CH3 HH31 no N 89 . 18202 ACO 90 . SING CH3 HH32 no N 90 . 18202 ACO 91 . SING CH3 HH33 no N 91 . 18202 ACO stop_ save_ save_chem_comp_MSE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MSE _Chem_comp.Entry_ID 18202 _Chem_comp.ID MSE _Chem_comp.Provenance PDB _Chem_comp.Name SELENOMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MSE _Chem_comp.PDB_code MSE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code M _Chem_comp.Three_letter_code MSE _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID MET _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2 Se' _Chem_comp.Formula_weight 196.106 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C[Se]CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 18202 MSE C[Se]CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18202 MSE C[Se]CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 18202 MSE C[Se]CC[CH](N)C(O)=O SMILES CACTVS 3.341 18202 MSE InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 18202 MSE O=C(O)C(N)CC[Se]C SMILES ACDLabs 10.04 18202 MSE RJFAYQIBOAGBLC-BYPYZUCNSA-N InChIKey InChI 1.03 18202 MSE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-4-(methylselanyl)butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 18202 MSE '(2S)-2-amino-4-methylselanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18202 MSE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 11.285 . -7.474 . 19.929 . 1.869 0.121 -1.981 1 . 18202 MSE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.307 . -8.472 . 19.503 . 0.520 -0.459 -1.960 2 . 18202 MSE C C C C . C . . N 0 . . . 1 no no . . . . 8.897 . -8.150 . 19.998 . -0.232 -0.028 -3.192 3 . 18202 MSE O O O O . O . . N 0 . . . 1 no no . . . . 8.742 . -7.166 . 20.755 . 0.011 1.037 -3.706 4 . 18202 MSE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 7.964 . -8.893 . 19.623 . -1.173 -0.828 -3.717 5 . 18202 MSE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.721 . -9.857 . 20.004 . -0.222 0.023 -0.713 6 . 18202 MSE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 12.078 . -10.319 . 19.497 . 0.541 -0.414 0.538 7 . 18202 MSE SE SE SE SE . SE . . N 0 . . . 0 no no . . . . 12.537 . -11.948 . 20.120 . -0.410 0.204 2.135 8 . 18202 MSE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 13.416 . -11.501 . 21.616 . 0.876 -0.552 3.405 9 . 18202 MSE H H H 1HN . H . . N 0 . . . 1 no no . . . . 12.225 . -7.688 . 19.598 . 1.753 1.123 -1.999 10 . 18202 MSE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 11.269 . -7.351 . 20.941 . 2.297 -0.105 -1.096 11 . 18202 MSE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 10.286 . -8.458 . 18.388 . 0.593 -1.547 -1.940 12 . 18202 MSE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 7.087 . -8.692 . 19.930 . -1.656 -0.551 -4.508 13 . 18202 MSE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.685 . -9.896 . 21.117 . -1.223 -0.408 -0.696 14 . 18202 MSE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 9.935 . -10.611 . 19.762 . -0.296 1.110 -0.732 15 . 18202 MSE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 12.119 . -10.290 . 18.383 . 1.542 0.016 0.521 16 . 18202 MSE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 12.867 . -9.566 . 19.726 . 0.614 -1.501 0.557 17 . 18202 MSE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 13.699 . -12.508 . 22.001 . 0.554 -0.332 4.423 18 . 18202 MSE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 14.258 . -10.783 . 21.481 . 0.931 -1.632 3.267 19 . 18202 MSE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 12.852 . -10.855 . 22.329 . 1.858 -0.113 3.231 20 . 18202 MSE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 18202 MSE 2 . SING N H no N 2 . 18202 MSE 3 . SING N HN2 no N 3 . 18202 MSE 4 . SING CA C no N 4 . 18202 MSE 5 . SING CA CB no N 5 . 18202 MSE 6 . SING CA HA no N 6 . 18202 MSE 7 . DOUB C O no N 7 . 18202 MSE 8 . SING C OXT no N 8 . 18202 MSE 9 . SING OXT HXT no N 9 . 18202 MSE 10 . SING CB CG no N 10 . 18202 MSE 11 . SING CB HB2 no N 11 . 18202 MSE 12 . SING CB HB3 no N 12 . 18202 MSE 13 . SING CG SE no N 13 . 18202 MSE 14 . SING CG HG2 no N 14 . 18202 MSE 15 . SING CG HG3 no N 15 . 18202 MSE 16 . SING SE CE no N 16 . 18202 MSE 17 . SING CE HE1 no N 17 . 18202 MSE 18 . SING CE HE2 no N 18 . 18202 MSE 19 . SING CE HE3 no N 19 . 18202 MSE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18202 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 hNaa50p '[U-98% 13C; U-98% 15N]' . . 1 $hNaa50p . . 0.2 . . mM 0.02 . . . 18202 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18202 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18202 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 18202 _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' 0.1 0.01 M 18202 1 pH 7.4 0.2 pH 18202 1 pressure 1 . atm 18202 1 temperature 310 1 K 18202 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 18202 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18202 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18202 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 18202 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18202 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18202 _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 . 600 . . . 18202 1 2 spectrometer_2 Varian INOVA . 800 . . . 18202 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 18202 _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 . . . . . . . . . . . . . . . . 18202 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18202 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18202 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18202 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18202 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18202 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18202 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18202 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 18202 _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 0.00 na indirect 0.251449530 . . . . . . . . . 18202 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18202 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18202 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 18202 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 18202 1 2 '3D CBCA(CO)NH' . . . 18202 1 3 '3D C(CO)NH' . . . 18202 1 4 '3D HNCO' . . . 18202 1 5 '3D HNCA' . . . 18202 1 6 '3D HNCACB' . . . 18202 1 7 '3D HN(CO)CA' . . . 18202 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 7 7 GLY C C 13 174.052 0.3 . 1 . . . . 3 Gly C . 18202 1 2 . 1 1 7 7 GLY CA C 13 45.229 0.3 . 1 . . . . 3 Gly CA . 18202 1 3 . 1 1 8 8 SER H H 1 8.091 0.02 . 1 . . . . 4 Ser H . 18202 1 4 . 1 1 8 8 SER C C 13 173.428 0.3 . 1 . . . . 4 Ser C . 18202 1 5 . 1 1 8 8 SER CA C 13 57.483 0.3 . 1 . . . . 4 Ser CA . 18202 1 6 . 1 1 8 8 SER CB C 13 64.012 0.3 . 1 . . . . 4 Ser CB . 18202 1 7 . 1 1 8 8 SER N N 15 116.159 0.1 . 1 . . . . 4 Ser N . 18202 1 8 . 1 1 9 9 ARG H H 1 8.177 0.02 . 1 . . . . 5 Arg H . 18202 1 9 . 1 1 9 9 ARG C C 13 174.978 0.3 . 1 . . . . 5 Arg C . 18202 1 10 . 1 1 9 9 ARG CA C 13 55.874 0.3 . 1 . . . . 5 Arg CA . 18202 1 11 . 1 1 9 9 ARG CB C 13 31.008 0.3 . 1 . . . . 5 Arg CB . 18202 1 12 . 1 1 9 9 ARG CG C 13 27.617 0.3 . 1 . . . . 5 Arg CG . 18202 1 13 . 1 1 9 9 ARG CD C 13 43.139 0.3 . 1 . . . . 5 Arg CD . 18202 1 14 . 1 1 9 9 ARG N N 15 123.370 0.1 . 1 . . . . 5 Arg N . 18202 1 15 . 1 1 10 10 ILE H H 1 8.336 0.02 . 1 . . . . 6 Ile H . 18202 1 16 . 1 1 10 10 ILE C C 13 175.645 0.3 . 1 . . . . 6 Ile C . 18202 1 17 . 1 1 10 10 ILE CA C 13 60.125 0.3 . 1 . . . . 6 Ile CA . 18202 1 18 . 1 1 10 10 ILE CB C 13 39.169 0.3 . 1 . . . . 6 Ile CB . 18202 1 19 . 1 1 10 10 ILE CD1 C 13 18.047 0.3 . 1 . . . . 6 Ile CD1 . 18202 1 20 . 1 1 10 10 ILE N N 15 124.967 0.1 . 1 . . . . 6 Ile N . 18202 1 21 . 1 1 11 11 GLU H H 1 8.749 0.02 . 1 . . . . 7 Glu H . 18202 1 22 . 1 1 11 11 GLU C C 13 174.353 0.3 . 1 . . . . 7 Glu C . 18202 1 23 . 1 1 11 11 GLU CA C 13 54.248 0.3 . 1 . . . . 7 Glu CA . 18202 1 24 . 1 1 11 11 GLU CB C 13 34.173 0.3 . 1 . . . . 7 Glu CB . 18202 1 25 . 1 1 11 11 GLU CG C 13 35.830 0.3 . 1 . . . . 7 Glu CG . 18202 1 26 . 1 1 11 11 GLU N N 15 129.944 0.1 . 1 . . . . 7 Glu N . 18202 1 27 . 1 1 12 12 LEU H H 1 8.843 0.02 . 1 . . . . 8 Leu H . 18202 1 28 . 1 1 12 12 LEU C C 13 177.411 0.3 . 1 . . . . 8 Leu C . 18202 1 29 . 1 1 12 12 LEU CA C 13 52.849 0.3 . 1 . . . . 8 Leu CA . 18202 1 30 . 1 1 12 12 LEU CB C 13 42.311 0.3 . 1 . . . . 8 Leu CB . 18202 1 31 . 1 1 12 12 LEU CD1 C 13 26.939 0.3 . 2 . . . . 8 Leu CD1 . 18202 1 32 . 1 1 12 12 LEU CD2 C 13 26.261 0.3 . 2 . . . . 8 Leu CD2 . 18202 1 33 . 1 1 12 12 LEU N N 15 120.694 0.1 . 1 . . . . 8 Leu N . 18202 1 34 . 1 1 13 13 GLY H H 1 9.577 0.02 . 1 . . . . 9 Gly H . 18202 1 35 . 1 1 13 13 GLY C C 13 172.178 0.3 . 1 . . . . 9 Gly C . 18202 1 36 . 1 1 13 13 GLY CA C 13 44.032 0.3 . 1 . . . . 9 Gly CA . 18202 1 37 . 1 1 13 13 GLY N N 15 109.290 0.1 . 1 . . . . 9 Gly N . 18202 1 38 . 1 1 14 14 ASP H H 1 8.420 0.02 . 1 . . . . 10 Asp H . 18202 1 39 . 1 1 14 14 ASP C C 13 176.442 0.3 . 1 . . . . 10 Asp C . 18202 1 40 . 1 1 14 14 ASP CA C 13 54.991 0.3 . 1 . . . . 10 Asp CA . 18202 1 41 . 1 1 14 14 ASP CB C 13 41.105 0.3 . 1 . . . . 10 Asp CB . 18202 1 42 . 1 1 14 14 ASP N N 15 119.798 0.1 . 1 . . . . 10 Asp N . 18202 1 43 . 1 1 15 15 VAL H H 1 9.152 0.02 . 1 . . . . 11 Val H . 18202 1 44 . 1 1 15 15 VAL C C 13 175.172 0.3 . 1 . . . . 11 Val C . 18202 1 45 . 1 1 15 15 VAL CA C 13 62.203 0.3 . 1 . . . . 11 Val CA . 18202 1 46 . 1 1 15 15 VAL CB C 13 31.460 0.3 . 1 . . . . 11 Val CB . 18202 1 47 . 1 1 15 15 VAL CG1 C 13 22.418 0.3 . 2 . . . . 11 Val CG1 . 18202 1 48 . 1 1 15 15 VAL CG2 C 13 21.589 0.3 . 2 . . . . 11 Val CG2 . 18202 1 49 . 1 1 15 15 VAL N N 15 123.208 0.1 . 1 . . . . 11 Val N . 18202 1 50 . 1 1 16 16 THR H H 1 9.666 0.02 . 1 . . . . 12 Thr H . 18202 1 51 . 1 1 16 16 THR C C 13 173.371 0.3 . 1 . . . . 12 Thr C . 18202 1 52 . 1 1 16 16 THR CA C 13 58.824 0.3 . 1 . . . . 12 Thr CA . 18202 1 53 . 1 1 16 16 THR CB C 13 69.717 0.3 . 1 . . . . 12 Thr CB . 18202 1 54 . 1 1 16 16 THR CG2 C 13 21.137 0.3 . 1 . . . . 12 Thr CG2 . 18202 1 55 . 1 1 16 16 THR N N 15 120.227 0.1 . 1 . . . . 12 Thr N . 18202 1 56 . 1 1 18 18 HIS C C 13 176.550 0.3 . 1 . . . . 14 His C . 18202 1 57 . 1 1 18 18 HIS CA C 13 56.875 0.3 . 1 . . . . 14 His CA . 18202 1 58 . 1 1 18 18 HIS CB C 13 30.556 0.3 . 1 . . . . 14 His CB . 18202 1 59 . 1 1 19 19 ASN H H 1 7.794 0.02 . 1 . . . . 15 Asn H . 18202 1 60 . 1 1 19 19 ASN C C 13 178.251 0.3 . 1 . . . . 15 Asn C . 18202 1 61 . 1 1 19 19 ASN CA C 13 52.580 0.3 . 1 . . . . 15 Asn CA . 18202 1 62 . 1 1 19 19 ASN CB C 13 38.694 0.3 . 1 . . . . 15 Asn CB . 18202 1 63 . 1 1 19 19 ASN N N 15 115.469 0.1 . 1 . . . . 15 Asn N . 18202 1 64 . 1 1 20 20 ILE H H 1 7.623 0.02 . 1 . . . . 16 Ile H . 18202 1 65 . 1 1 20 20 ILE C C 13 176.636 0.3 . 1 . . . . 16 Ile C . 18202 1 66 . 1 1 20 20 ILE CA C 13 63.015 0.3 . 1 . . . . 16 Ile CA . 18202 1 67 . 1 1 20 20 ILE CB C 13 37.743 0.3 . 1 . . . . 16 Ile CB . 18202 1 68 . 1 1 20 20 ILE CG2 C 13 17.746 0.3 . 1 . . . . 16 Ile CG2 . 18202 1 69 . 1 1 20 20 ILE CD1 C 13 14.958 0.3 . 1 . . . . 16 Ile CD1 . 18202 1 70 . 1 1 20 20 ILE N N 15 121.164 0.1 . 1 . . . . 16 Ile N . 18202 1 71 . 1 1 21 21 LYS H H 1 8.364 0.02 . 1 . . . . 17 Lys H . 18202 1 72 . 1 1 21 21 LYS C C 13 179.199 0.3 . 1 . . . . 17 Lys C . 18202 1 73 . 1 1 21 21 LYS CA C 13 59.620 0.3 . 1 . . . . 17 Lys CA . 18202 1 74 . 1 1 21 21 LYS CB C 13 31.686 0.3 . 1 . . . . 17 Lys CB . 18202 1 75 . 1 1 21 21 LYS CG C 13 24.527 0.3 . 1 . . . . 17 Lys CG . 18202 1 76 . 1 1 21 21 LYS CE C 13 41.557 0.3 . 1 . . . . 17 Lys CE . 18202 1 77 . 1 1 21 21 LYS N N 15 120.644 0.1 . 1 . . . . 17 Lys N . 18202 1 78 . 1 1 22 22 GLN H H 1 7.738 0.02 . 1 . . . . 18 Gln H . 18202 1 79 . 1 1 22 22 GLN C C 13 178.230 0.3 . 1 . . . . 18 Gln C . 18202 1 80 . 1 1 22 22 GLN CA C 13 58.339 0.3 . 1 . . . . 18 Gln CA . 18202 1 81 . 1 1 22 22 GLN CB C 13 28.069 0.3 . 1 . . . . 18 Gln CB . 18202 1 82 . 1 1 22 22 GLN N N 15 118.787 0.1 . 1 . . . . 18 Gln N . 18202 1 83 . 1 1 23 23 LEU H H 1 7.423 0.02 . 1 . . . . 19 Leu H . 18202 1 84 . 1 1 23 23 LEU C C 13 177.541 0.3 . 1 . . . . 19 Leu C . 18202 1 85 . 1 1 23 23 LEU CA C 13 58.484 0.3 . 1 . . . . 19 Leu CA . 18202 1 86 . 1 1 23 23 LEU CB C 13 41.545 0.3 . 1 . . . . 19 Leu CB . 18202 1 87 . 1 1 23 23 LEU CG C 13 27.014 0.3 . 1 . . . . 19 Leu CG . 18202 1 88 . 1 1 23 23 LEU CD1 C 13 21.438 0.3 . 2 . . . . 19 Leu CD1 . 18202 1 89 . 1 1 23 23 LEU CD2 C 13 20.308 0.3 . 2 . . . . 19 Leu CD2 . 18202 1 90 . 1 1 23 23 LEU N N 15 120.456 0.1 . 1 . . . . 19 Leu N . 18202 1 91 . 1 1 24 24 LYS H H 1 8.062 0.02 . 1 . . . . 20 Lys H . 18202 1 92 . 1 1 24 24 LYS C C 13 178.424 0.3 . 1 . . . . 20 Lys C . 18202 1 93 . 1 1 24 24 LYS CA C 13 59.814 0.3 . 1 . . . . 20 Lys CA . 18202 1 94 . 1 1 24 24 LYS CB C 13 32.063 0.3 . 1 . . . . 20 Lys CB . 18202 1 95 . 1 1 24 24 LYS CE C 13 41.180 0.3 . 1 . . . . 20 Lys CE . 18202 1 96 . 1 1 24 24 LYS N N 15 117.910 0.1 . 1 . . . . 20 Lys N . 18202 1 97 . 1 1 25 25 ARG H H 1 7.563 0.02 . 1 . . . . 21 Arg H . 18202 1 98 . 1 1 25 25 ARG C C 13 178.693 0.3 . 1 . . . . 21 Arg C . 18202 1 99 . 1 1 25 25 ARG CA C 13 59.039 0.3 . 1 . . . . 21 Arg CA . 18202 1 100 . 1 1 25 25 ARG CB C 13 29.802 0.3 . 1 . . . . 21 Arg CB . 18202 1 101 . 1 1 25 25 ARG CD C 13 43.064 0.3 . 1 . . . . 21 Arg CD . 18202 1 102 . 1 1 25 25 ARG N N 15 117.892 0.1 . 1 . . . . 21 Arg N . 18202 1 103 . 1 1 26 26 LEU H H 1 8.006 0.02 . 1 . . . . 22 Leu H . 18202 1 104 . 1 1 26 26 LEU C C 13 178.897 0.3 . 1 . . . . 22 Leu C . 18202 1 105 . 1 1 26 26 LEU CA C 13 57.969 0.3 . 1 . . . . 22 Leu CA . 18202 1 106 . 1 1 26 26 LEU CB C 13 41.946 0.3 . 1 . . . . 22 Leu CB . 18202 1 107 . 1 1 26 26 LEU CG C 13 29.953 0.3 . 1 . . . . 22 Leu CG . 18202 1 108 . 1 1 26 26 LEU CD1 C 13 27.010 0.3 . 2 . . . . 22 Leu CD1 . 18202 1 109 . 1 1 26 26 LEU CD2 C 13 25.658 0.3 . 2 . . . . 22 Leu CD2 . 18202 1 110 . 1 1 26 26 LEU N N 15 118.736 0.1 . 1 . . . . 22 Leu N . 18202 1 111 . 1 1 27 27 ASN H H 1 8.627 0.02 . 1 . . . . 23 Asn H . 18202 1 112 . 1 1 27 27 ASN C C 13 179.048 0.3 . 1 . . . . 23 Asn C . 18202 1 113 . 1 1 27 27 ASN CA C 13 55.438 0.3 . 1 . . . . 23 Asn CA . 18202 1 114 . 1 1 27 27 ASN CB C 13 36.584 0.3 . 1 . . . . 23 Asn CB . 18202 1 115 . 1 1 27 27 ASN N N 15 117.916 0.1 . 1 . . . . 23 Asn N . 18202 1 116 . 1 1 28 28 GLN H H 1 8.208 0.02 . 1 . . . . 24 Gln H . 18202 1 117 . 1 1 28 28 GLN C C 13 177.282 0.3 . 1 . . . . 24 Gln C . 18202 1 118 . 1 1 28 28 GLN CA C 13 58.371 0.3 . 1 . . . . 24 Gln CA . 18202 1 119 . 1 1 28 28 GLN CB C 13 28.370 0.3 . 1 . . . . 24 Gln CB . 18202 1 120 . 1 1 28 28 GLN N N 15 118.739 0.1 . 1 . . . . 24 Gln N . 18202 1 121 . 1 1 29 29 VAL H H 1 7.472 0.02 . 1 . . . . 25 Val H . 18202 1 122 . 1 1 29 29 VAL C C 13 177.885 0.3 . 1 . . . . 25 Val C . 18202 1 123 . 1 1 29 29 VAL CA C 13 64.275 0.3 . 1 . . . . 25 Val CA . 18202 1 124 . 1 1 29 29 VAL CB C 13 32.515 0.3 . 1 . . . . 25 Val CB . 18202 1 125 . 1 1 29 29 VAL CG1 C 13 21.815 0.3 . 2 . . . . 25 Val CG1 . 18202 1 126 . 1 1 29 29 VAL CG2 C 13 21.815 0.3 . 2 . . . . 25 Val CG2 . 18202 1 127 . 1 1 29 29 VAL N N 15 115.475 0.1 . 1 . . . . 25 Val N . 18202 1 128 . 1 1 30 30 ILE H H 1 8.060 0.02 . 1 . . . . 26 Ile H . 18202 1 129 . 1 1 30 30 ILE C C 13 178.870 0.3 . 1 . . . . 26 Ile C . 18202 1 130 . 1 1 30 30 ILE CA C 13 66.018 0.3 . 1 . . . . 26 Ile CA . 18202 1 131 . 1 1 30 30 ILE CB C 13 39.619 0.3 . 1 . . . . 26 Ile CB . 18202 1 132 . 1 1 30 30 ILE N N 15 118.524 0.1 . 1 . . . . 26 Ile N . 18202 1 133 . 1 1 31 31 PHE H H 1 8.426 0.02 . 1 . . . . 27 Phe H . 18202 1 134 . 1 1 31 31 PHE CA C 13 56.984 0.3 . 1 . . . . 27 Phe CA . 18202 1 135 . 1 1 31 31 PHE CB C 13 40.145 0.3 . 1 . . . . 27 Phe CB . 18202 1 136 . 1 1 31 31 PHE N N 15 117.585 0.1 . 1 . . . . 27 Phe N . 18202 1 137 . 1 1 32 32 PRO C C 13 176.012 0.3 . 1 . . . . 28 Pro C . 18202 1 138 . 1 1 32 32 PRO CA C 13 63.545 0.3 . 1 . . . . 28 Pro CA . 18202 1 139 . 1 1 32 32 PRO CB C 13 30.857 0.3 . 1 . . . . 28 Pro CB . 18202 1 140 . 1 1 33 33 VAL H H 1 6.958 0.02 . 1 . . . . 29 Val H . 18202 1 141 . 1 1 33 33 VAL C C 13 174.332 0.3 . 1 . . . . 29 Val C . 18202 1 142 . 1 1 33 33 VAL CA C 13 60.285 0.3 . 1 . . . . 29 Val CA . 18202 1 143 . 1 1 33 33 VAL CB C 13 33.645 0.3 . 1 . . . . 29 Val CB . 18202 1 144 . 1 1 33 33 VAL CG1 C 13 22.794 0.3 . 2 . . . . 29 Val CG1 . 18202 1 145 . 1 1 33 33 VAL CG2 C 13 20.006 0.3 . 2 . . . . 29 Val CG2 . 18202 1 146 . 1 1 33 33 VAL N N 15 116.478 0.1 . 1 . . . . 29 Val N . 18202 1 147 . 1 1 34 34 SER C C 13 173.674 0.3 . 1 . . . . 30 Ser C . 18202 1 148 . 1 1 34 34 SER CA C 13 57.493 0.3 . 1 . . . . 30 Ser CA . 18202 1 149 . 1 1 34 34 SER CB C 13 63.562 0.3 . 1 . . . . 30 Ser CB . 18202 1 150 . 1 1 35 35 TYR H H 1 8.092 0.02 . 1 . . . . 31 Tyr H . 18202 1 151 . 1 1 35 35 TYR C C 13 176.744 0.3 . 1 . . . . 31 Tyr C . 18202 1 152 . 1 1 35 35 TYR CA C 13 58.018 0.3 . 1 . . . . 31 Tyr CA . 18202 1 153 . 1 1 35 35 TYR N N 15 124.463 0.1 . 1 . . . . 31 Tyr N . 18202 1 154 . 1 1 37 37 ASP C C 13 178.811 0.3 . 1 . . . . 33 Asp C . 18202 1 155 . 1 1 37 37 ASP CA C 13 57.712 0.3 . 1 . . . . 33 Asp CA . 18202 1 156 . 1 1 37 37 ASP CB C 13 40.428 0.3 . 1 . . . . 33 Asp CB . 18202 1 157 . 1 1 38 38 LYS H H 1 8.128 0.02 . 1 . . . . 34 Lys H . 18202 1 158 . 1 1 38 38 LYS C C 13 177.399 0.3 . 1 . . . . 34 Lys C . 18202 1 159 . 1 1 38 38 LYS CA C 13 59.129 0.3 . 1 . . . . 34 Lys CA . 18202 1 160 . 1 1 38 38 LYS CB C 13 32.192 0.3 . 1 . . . . 34 Lys CB . 18202 1 161 . 1 1 38 38 LYS CE C 13 42.235 0.3 . 1 . . . . 34 Lys CE . 18202 1 162 . 1 1 38 38 LYS N N 15 120.897 0.1 . 1 . . . . 34 Lys N . 18202 1 163 . 1 1 39 39 PHE H H 1 7.779 0.02 . 1 . . . . 35 Phe H . 18202 1 164 . 1 1 39 39 PHE C C 13 179.306 0.3 . 1 . . . . 35 Phe C . 18202 1 165 . 1 1 39 39 PHE CA C 13 61.160 0.3 . 1 . . . . 35 Phe CA . 18202 1 166 . 1 1 39 39 PHE CB C 13 38.568 0.3 . 1 . . . . 35 Phe CB . 18202 1 167 . 1 1 39 39 PHE N N 15 119.918 0.1 . 1 . . . . 35 Phe N . 18202 1 168 . 1 1 41 41 LYS C C 13 179.056 0.3 . 1 . . . . 37 Lys C . 18202 1 169 . 1 1 41 41 LYS CA C 13 58.759 0.3 . 1 . . . . 37 Lys CA . 18202 1 170 . 1 1 41 41 LYS CB C 13 32.339 0.3 . 1 . . . . 37 Lys CB . 18202 1 171 . 1 1 42 42 ASP H H 1 8.365 0.02 . 1 . . . . 38 Asp H . 18202 1 172 . 1 1 42 42 ASP C C 13 179.910 0.3 . 1 . . . . 38 Asp C . 18202 1 173 . 1 1 42 42 ASP CA C 13 57.019 0.3 . 1 . . . . 38 Asp CA . 18202 1 174 . 1 1 42 42 ASP CB C 13 39.523 0.3 . 1 . . . . 38 Asp CB . 18202 1 175 . 1 1 42 42 ASP N N 15 120.39 0.1 . 1 . . . . 38 Asp N . 18202 1 176 . 1 1 43 43 VAL H H 1 7.699 0.02 . 1 . . . . 39 Val H . 18202 1 177 . 1 1 43 43 VAL C C 13 176.383 0.3 . 1 . . . . 39 Val C . 18202 1 178 . 1 1 43 43 VAL CA C 13 64.830 0.3 . 1 . . . . 39 Val CA . 18202 1 179 . 1 1 43 43 VAL CB C 13 31.782 0.3 . 1 . . . . 39 Val CB . 18202 1 180 . 1 1 43 43 VAL CG1 C 13 22.418 0.3 . 1 . . . . 39 Val CG1 . 18202 1 181 . 1 1 43 43 VAL CG2 C 13 21.438 0.3 . 1 . . . . 39 Val CG2 . 18202 1 182 . 1 1 43 43 VAL N N 15 117.505 0.1 . 1 . . . . 39 Val N . 18202 1 183 . 1 1 44 44 LEU H H 1 7.110 0.02 . 1 . . . . 40 Leu H . 18202 1 184 . 1 1 44 44 LEU C C 13 178.144 0.3 . 1 . . . . 40 Leu C . 18202 1 185 . 1 1 44 44 LEU CA C 13 56.244 0.3 . 1 . . . . 40 Leu CA . 18202 1 186 . 1 1 44 44 LEU CB C 13 41.406 0.3 . 1 . . . . 40 Leu CB . 18202 1 187 . 1 1 44 44 LEU CD1 C 13 25.808 0.3 . 2 . . . . 40 Leu CD1 . 18202 1 188 . 1 1 44 44 LEU CD2 C 13 25.808 0.3 . 2 . . . . 40 Leu CD2 . 18202 1 189 . 1 1 44 44 LEU N N 15 117.545 0.1 . 1 . . . . 40 Leu N . 18202 1 190 . 1 1 45 45 GLU H H 1 7.710 0.02 . 1 . . . . 41 Glu H . 18202 1 191 . 1 1 45 45 GLU C C 13 177.912 0.3 . 1 . . . . 41 Glu C . 18202 1 192 . 1 1 45 45 GLU CA C 13 56.304 0.3 . 1 . . . . 41 Glu CA . 18202 1 193 . 1 1 45 45 GLU CB C 13 30.480 0.3 . 1 . . . . 41 Glu CB . 18202 1 194 . 1 1 45 45 GLU CG C 13 35.755 0.3 . 1 . . . . 41 Glu CG . 18202 1 195 . 1 1 45 45 GLU N N 15 115.905 0.1 . 1 . . . . 41 Glu N . 18202 1 196 . 1 1 46 46 VAL H H 1 7.160 0.02 . 1 . . . . 42 Val H . 18202 1 197 . 1 1 46 46 VAL C C 13 177.347 0.3 . 1 . . . . 42 Val C . 18202 1 198 . 1 1 46 46 VAL CA C 13 61.859 0.3 . 1 . . . . 42 Val CA . 18202 1 199 . 1 1 46 46 VAL CB C 13 31.686 0.3 . 1 . . . . 42 Val CB . 18202 1 200 . 1 1 46 46 VAL CG1 C 13 20.458 0.3 . 2 . . . . 42 Val CG1 . 18202 1 201 . 1 1 46 46 VAL CG2 C 13 19.253 0.3 . 2 . . . . 42 Val CG2 . 18202 1 202 . 1 1 46 46 VAL N N 15 111.607 0.1 . 1 . . . . 42 Val N . 18202 1 203 . 1 1 47 47 GLY H H 1 8.281 0.02 . 1 . . . . 43 Gly H . 18202 1 204 . 1 1 47 47 GLY C C 13 175.736 0.3 . 1 . . . . 43 Gly C . 18202 1 205 . 1 1 47 47 GLY CA C 13 47.117 0.3 . 1 . . . . 43 Gly CA . 18202 1 206 . 1 1 47 47 GLY N N 15 113.940 0.1 . 1 . . . . 43 Gly N . 18202 1 207 . 1 1 48 48 GLU H H 1 8.838 0.02 . 1 . . . . 44 Glu H . 18202 1 208 . 1 1 48 48 GLU C C 13 175.344 0.3 . 1 . . . . 44 Glu C . 18202 1 209 . 1 1 48 48 GLU CA C 13 57.962 0.3 . 1 . . . . 44 Glu CA . 18202 1 210 . 1 1 48 48 GLU CB C 13 29.727 0.3 . 1 . . . . 44 Glu CB . 18202 1 211 . 1 1 48 48 GLU CG C 13 35.680 0.3 . 1 . . . . 44 Glu CG . 18202 1 212 . 1 1 48 48 GLU N N 15 122.135 0.1 . 1 . . . . 44 Glu N . 18202 1 213 . 1 1 49 49 LEU H H 1 7.322 0.02 . 1 . . . . 45 Leu H . 18202 1 214 . 1 1 49 49 LEU C C 13 174.159 0.3 . 1 . . . . 45 Leu C . 18202 1 215 . 1 1 49 49 LEU CA C 13 56.025 0.3 . 1 . . . . 45 Leu CA . 18202 1 216 . 1 1 49 49 LEU CB C 13 40.804 0.3 . 1 . . . . 45 Leu CB . 18202 1 217 . 1 1 49 49 LEU CG C 13 28.069 0.3 . 1 . . . . 45 Leu CG . 18202 1 218 . 1 1 49 49 LEU CD1 C 13 25.507 0.3 . 2 . . . . 45 Leu CD1 . 18202 1 219 . 1 1 49 49 LEU CD2 C 13 23.473 0.3 . 2 . . . . 45 Leu CD2 . 18202 1 220 . 1 1 49 49 LEU N N 15 118.188 0.1 . 1 . . . . 45 Leu N . 18202 1 221 . 1 1 50 50 ALA H H 1 7.885 0.02 . 1 . . . . 46 Ala H . 18202 1 222 . 1 1 50 50 ALA C C 13 175.904 0.3 . 1 . . . . 46 Ala C . 18202 1 223 . 1 1 50 50 ALA CA C 13 50.848 0.3 . 1 . . . . 46 Ala CA . 18202 1 224 . 1 1 50 50 ALA CB C 13 21.966 0.3 . 1 . . . . 46 Ala CB . 18202 1 225 . 1 1 50 50 ALA N N 15 121.516 0.1 . 1 . . . . 46 Ala N . 18202 1 226 . 1 1 51 51 LYS H H 1 8.839 0.02 . 1 . . . . 47 Lys H . 18202 1 227 . 1 1 51 51 LYS C C 13 175.713 0.3 . 1 . . . . 47 Lys C . 18202 1 228 . 1 1 51 51 LYS CA C 13 53.316 0.3 . 1 . . . . 47 Lys CA . 18202 1 229 . 1 1 51 51 LYS CB C 13 37.111 0.3 . 1 . . . . 47 Lys CB . 18202 1 230 . 1 1 51 51 LYS N N 15 117.201 0.1 . 1 . . . . 47 Lys N . 18202 1 231 . 1 1 52 52 LEU H H 1 8.583 0.02 . 1 . . . . 48 Leu H . 18202 1 232 . 1 1 52 52 LEU C C 13 174.719 0.3 . 1 . . . . 48 Leu C . 18202 1 233 . 1 1 52 52 LEU CA C 13 54.065 0.3 . 1 . . . . 48 Leu CA . 18202 1 234 . 1 1 52 52 LEU CB C 13 45.475 0.3 . 1 . . . . 48 Leu CB . 18202 1 235 . 1 1 52 52 LEU CG C 13 25.432 0.3 . 1 . . . . 48 Leu CG . 18202 1 236 . 1 1 52 52 LEU N N 15 119.712 0.1 . 1 . . . . 48 Leu N . 18202 1 237 . 1 1 53 53 ALA H H 1 8.322 0.02 . 1 . . . . 49 Ala H . 18202 1 238 . 1 1 53 53 ALA C C 13 175.193 0.3 . 1 . . . . 49 Ala C . 18202 1 239 . 1 1 53 53 ALA CA C 13 50.255 0.3 . 1 . . . . 49 Ala CA . 18202 1 240 . 1 1 53 53 ALA CB C 13 21.287 0.3 . 1 . . . . 49 Ala CB . 18202 1 241 . 1 1 53 53 ALA N N 15 122.627 0.1 . 1 . . . . 49 Ala N . 18202 1 242 . 1 1 54 54 TYR H H 1 9.300 0.02 . 1 . . . . 50 Tyr H . 18202 1 243 . 1 1 54 54 TYR C C 13 174.606 0.3 . 1 . . . . 50 Tyr C . 18202 1 244 . 1 1 54 54 TYR CA C 13 56.598 0.3 . 1 . . . . 50 Tyr CA . 18202 1 245 . 1 1 54 54 TYR CB C 13 41.843 0.3 . 1 . . . . 50 Tyr CB . 18202 1 246 . 1 1 54 54 TYR N N 15 120.871 0.1 . 1 . . . . 50 Tyr N . 18202 1 247 . 1 1 55 55 PHE H H 1 9.048 0.02 . 1 . . . . 51 Phe H . 18202 1 248 . 1 1 55 55 PHE C C 13 175.258 0.3 . 1 . . . . 51 Phe C . 18202 1 249 . 1 1 55 55 PHE CA C 13 56.045 0.3 . 1 . . . . 51 Phe CA . 18202 1 250 . 1 1 55 55 PHE CB C 13 42.537 0.3 . 1 . . . . 51 Phe CB . 18202 1 251 . 1 1 55 55 PHE N N 15 122.986 0.1 . 1 . . . . 51 Phe N . 18202 1 252 . 1 1 56 56 ASN H H 1 9.025 0.02 . 1 . . . . 52 Asn H . 18202 1 253 . 1 1 56 56 ASN C C 13 174.246 0.3 . 1 . . . . 52 Asn C . 18202 1 254 . 1 1 56 56 ASN CA C 13 54.593 0.3 . 1 . . . . 52 Asn CA . 18202 1 255 . 1 1 56 56 ASN CB C 13 36.508 0.3 . 1 . . . . 52 Asn CB . 18202 1 256 . 1 1 56 56 ASN N N 15 126.391 0.1 . 1 . . . . 52 Asn N . 18202 1 257 . 1 1 57 57 ASP H H 1 8.957 0.02 . 1 . . . . 53 Asp H . 18202 1 258 . 1 1 57 57 ASP C C 13 174.793 0.3 . 1 . . . . 53 Asp C . 18202 1 259 . 1 1 57 57 ASP CA C 13 56.553 0.3 . 1 . . . . 53 Asp CA . 18202 1 260 . 1 1 57 57 ASP CB C 13 39.749 0.3 . 1 . . . . 53 Asp CB . 18202 1 261 . 1 1 57 57 ASP N N 15 109.216 0.1 . 1 . . . . 53 Asp N . 18202 1 262 . 1 1 58 58 ILE H H 1 8.072 0.02 . 1 . . . . 54 Ile H . 18202 1 263 . 1 1 58 58 ILE C C 13 175.688 0.3 . 1 . . . . 54 Ile C . 18202 1 264 . 1 1 58 58 ILE CA C 13 60.083 0.3 . 1 . . . . 54 Ile CA . 18202 1 265 . 1 1 58 58 ILE CB C 13 39.146 0.3 . 1 . . . . 54 Ile CB . 18202 1 266 . 1 1 58 58 ILE CG1 C 13 26.637 0.3 . 1 . . . . 54 Ile CG1 . 18202 1 267 . 1 1 58 58 ILE N N 15 121.951 0.1 . 1 . . . . 54 Ile N . 18202 1 268 . 1 1 59 59 ALA H H 1 8.759 0.02 . 1 . . . . 55 Ala H . 18202 1 269 . 1 1 59 59 ALA C C 13 176.894 0.3 . 1 . . . . 55 Ala C . 18202 1 270 . 1 1 59 59 ALA CA C 13 52.203 0.3 . 1 . . . . 55 Ala CA . 18202 1 271 . 1 1 59 59 ALA CB C 13 17.294 0.3 . 1 . . . . 55 Ala CB . 18202 1 272 . 1 1 59 59 ALA N N 15 130.493 0.1 . 1 . . . . 55 Ala N . 18202 1 273 . 1 1 60 60 VAL H H 1 8.480 0.02 . 1 . . . . 56 Val H . 18202 1 274 . 1 1 60 60 VAL C C 13 174.426 0.3 . 1 . . . . 56 Val C . 18202 1 275 . 1 1 60 60 VAL CA C 13 60.190 0.3 . 1 . . . . 56 Val CA . 18202 1 276 . 1 1 60 60 VAL CB C 13 37.097 0.3 . 1 . . . . 56 Val CB . 18202 1 277 . 1 1 60 60 VAL CG1 C 13 19.931 0.3 . 2 . . . . 56 Val CG1 . 18202 1 278 . 1 1 60 60 VAL CG2 C 13 18.650 0.3 . 2 . . . . 56 Val CG2 . 18202 1 279 . 1 1 60 60 VAL N N 15 113.270 0.1 . 1 . . . . 56 Val N . 18202 1 280 . 1 1 61 61 GLY H H 1 7.754 0.02 . 1 . . . . 57 Gly H . 18202 1 281 . 1 1 61 61 GLY C C 13 170.175 0.3 . 1 . . . . 57 Gly C . 18202 1 282 . 1 1 61 61 GLY CA C 13 46.081 0.3 . 1 . . . . 57 Gly CA . 18202 1 283 . 1 1 61 61 GLY N N 15 108.002 0.1 . 1 . . . . 57 Gly N . 18202 1 284 . 1 1 62 62 ALA H H 1 8.580 0.02 . 1 . . . . 58 Ala H . 18202 1 285 . 1 1 62 62 ALA C C 13 175.732 0.3 . 1 . . . . 58 Ala C . 18202 1 286 . 1 1 62 62 ALA CA C 13 52.655 0.3 . 1 . . . . 58 Ala CA . 18202 1 287 . 1 1 62 62 ALA CB C 13 23.699 0.3 . 1 . . . . 58 Ala CB . 18202 1 288 . 1 1 62 62 ALA N N 15 119.004 0.1 . 1 . . . . 58 Ala N . 18202 1 289 . 1 1 63 63 VAL H H 1 8.850 0.02 . 1 . . . . 59 Val H . 18202 1 290 . 1 1 63 63 VAL C C 13 172.760 0.3 . 1 . . . . 59 Val C . 18202 1 291 . 1 1 63 63 VAL CA C 13 58.012 0.3 . 1 . . . . 59 Val CA . 18202 1 292 . 1 1 63 63 VAL CB C 13 33.570 0.3 . 1 . . . . 59 Val CB . 18202 1 293 . 1 1 63 63 VAL N N 15 118.998 0.1 . 1 . . . . 59 Val N . 18202 1 294 . 1 1 65 65 CYS C C 13 171.403 0.3 . 1 . . . . 61 Cys C . 18202 1 295 . 1 1 65 65 CYS CA C 13 56.531 0.3 . 1 . . . . 61 Cys CA . 18202 1 296 . 1 1 65 65 CYS CB C 13 31.837 0.3 . 1 . . . . 61 Cys CB . 18202 1 297 . 1 1 66 66 ARG H H 1 9.074 0.02 . 1 . . . . 62 Arg H . 18202 1 298 . 1 1 66 66 ARG C C 13 173.729 0.3 . 1 . . . . 62 Arg C . 18202 1 299 . 1 1 66 66 ARG CA C 13 54.819 0.3 . 1 . . . . 62 Arg CA . 18202 1 300 . 1 1 66 66 ARG CB C 13 34.323 0.3 . 1 . . . . 62 Arg CB . 18202 1 301 . 1 1 66 66 ARG CD C 13 43.667 0.3 . 1 . . . . 62 Arg CD . 18202 1 302 . 1 1 66 66 ARG N N 15 116.200 0.1 . 1 . . . . 62 Arg N . 18202 1 303 . 1 1 67 67 VAL H H 1 8.870 0.02 . 1 . . . . 63 Val H . 18202 1 304 . 1 1 67 67 VAL C C 13 175.021 0.3 . 1 . . . . 63 Val C . 18202 1 305 . 1 1 67 67 VAL CA C 13 63.409 0.3 . 1 . . . . 63 Val CA . 18202 1 306 . 1 1 67 67 VAL CB C 13 31.761 0.3 . 1 . . . . 63 Val CB . 18202 1 307 . 1 1 67 67 VAL CG1 C 13 21.589 0.3 . 2 . . . . 63 Val CG1 . 18202 1 308 . 1 1 67 67 VAL CG2 C 13 21.589 0.3 . 2 . . . . 63 Val CG2 . 18202 1 309 . 1 1 67 67 VAL N N 15 123.336 0.1 . 1 . . . . 63 Val N . 18202 1 310 . 1 1 68 68 ASP H H 1 9.419 0.02 . 1 . . . . 64 Asp H . 18202 1 311 . 1 1 68 68 ASP C C 13 174.741 0.3 . 1 . . . . 64 Asp C . 18202 1 312 . 1 1 68 68 ASP CA C 13 52.971 0.3 . 1 . . . . 64 Asp CA . 18202 1 313 . 1 1 68 68 ASP CB C 13 43.818 0.3 . 1 . . . . 64 Asp CB . 18202 1 314 . 1 1 68 68 ASP N N 15 129.356 0.1 . 1 . . . . 64 Asp N . 18202 1 315 . 1 1 69 69 HIS H H 1 8.752 0.02 . 1 . . . . 65 His H . 18202 1 316 . 1 1 69 69 HIS C C 13 175.085 0.3 . 1 . . . . 65 His C . 18202 1 317 . 1 1 69 69 HIS CA C 13 55.254 0.3 . 1 . . . . 65 His CA . 18202 1 318 . 1 1 69 69 HIS CB C 13 30.301 0.3 . 1 . . . . 65 His CB . 18202 1 319 . 1 1 69 69 HIS N N 15 124.956 0.1 . 1 . . . . 65 His N . 18202 1 320 . 1 1 70 70 SER H H 1 8.225 0.02 . 1 . . . . 66 Ser H . 18202 1 321 . 1 1 70 70 SER C C 13 174.395 0.3 . 1 . . . . 66 Ser C . 18202 1 322 . 1 1 70 70 SER CA C 13 58.133 0.3 . 1 . . . . 66 Ser CA . 18202 1 323 . 1 1 70 70 SER CB C 13 64.012 0.3 . 1 . . . . 66 Ser CB . 18202 1 324 . 1 1 70 70 SER N N 15 117.826 0.1 . 1 . . . . 66 Ser N . 18202 1 325 . 1 1 71 71 GLN H H 1 8.118 0.02 . 1 . . . . 67 Gln H . 18202 1 326 . 1 1 71 71 GLN C C 13 175.372 0.3 . 1 . . . . 67 Gln C . 18202 1 327 . 1 1 71 71 GLN CA C 13 57.062 0.3 . 1 . . . . 67 Gln CA . 18202 1 328 . 1 1 71 71 GLN CB C 13 26.939 0.3 . 1 . . . . 67 Gln CB . 18202 1 329 . 1 1 71 71 GLN N N 15 122.133 0.1 . 1 . . . . 67 Gln N . 18202 1 330 . 1 1 72 72 ASN H H 1 8.573 0.02 . 1 . . . . 68 Asn H . 18202 1 331 . 1 1 72 72 ASN C C 13 174.420 0.3 . 1 . . . . 68 Asn C . 18202 1 332 . 1 1 72 72 ASN CA C 13 54.356 0.3 . 1 . . . . 68 Asn CA . 18202 1 333 . 1 1 72 72 ASN CB C 13 37.789 0.3 . 1 . . . . 68 Asn CB . 18202 1 334 . 1 1 72 72 ASN N N 15 112.874 0.1 . 1 . . . . 68 Asn N . 18202 1 335 . 1 1 73 73 GLN H H 1 7.749 0.02 . 1 . . . . 69 Gln H . 18202 1 336 . 1 1 73 73 GLN C C 13 174.073 0.3 . 1 . . . . 69 Gln C . 18202 1 337 . 1 1 73 73 GLN CA C 13 54.647 0.3 . 1 . . . . 69 Gln CA . 18202 1 338 . 1 1 73 73 GLN CB C 13 32.741 0.3 . 1 . . . . 69 Gln CB . 18202 1 339 . 1 1 73 73 GLN CG C 13 33.794 0.3 . 1 . . . . 69 Gln CG . 18202 1 340 . 1 1 73 73 GLN N N 15 117.507 0.1 . 1 . . . . 69 Gln N . 18202 1 341 . 1 1 74 74 LYS H H 1 9.395 0.02 . 1 . . . . 70 Lys H . 18202 1 342 . 1 1 74 74 LYS C C 13 174.999 0.3 . 1 . . . . 70 Lys C . 18202 1 343 . 1 1 74 74 LYS CA C 13 56.348 0.3 . 1 . . . . 70 Lys CA . 18202 1 344 . 1 1 74 74 LYS CB C 13 33.268 0.3 . 1 . . . . 70 Lys CB . 18202 1 345 . 1 1 74 74 LYS N N 15 125.172 0.1 . 1 . . . . 70 Lys N . 18202 1 346 . 1 1 75 75 ARG H H 1 8.986 0.02 . 1 . . . . 71 Arg H . 18202 1 347 . 1 1 75 75 ARG C C 13 174.461 0.3 . 1 . . . . 71 Arg C . 18202 1 348 . 1 1 75 75 ARG CA C 13 53.774 0.3 . 1 . . . . 71 Arg CA . 18202 1 349 . 1 1 75 75 ARG CB C 13 34.878 0.3 . 1 . . . . 71 Arg CB . 18202 1 350 . 1 1 75 75 ARG CD C 13 43.818 0.3 . 1 . . . . 71 Arg CD . 18202 1 351 . 1 1 75 75 ARG N N 15 125.602 0.1 . 1 . . . . 71 Arg N . 18202 1 352 . 1 1 76 76 LEU H H 1 8.883 0.02 . 1 . . . . 72 Leu H . 18202 1 353 . 1 1 76 76 LEU C C 13 173.772 0.3 . 1 . . . . 72 Leu C . 18202 1 354 . 1 1 76 76 LEU CA C 13 53.165 0.3 . 1 . . . . 72 Leu CA . 18202 1 355 . 1 1 76 76 LEU CB C 13 41.783 0.3 . 1 . . . . 72 Leu CB . 18202 1 356 . 1 1 76 76 LEU CG C 13 27.316 0.3 . 1 . . . . 72 Leu CG . 18202 1 357 . 1 1 76 76 LEU CD1 C 13 25.808 0.3 . 2 . . . . 72 Leu CD1 . 18202 1 358 . 1 1 76 76 LEU CD2 C 13 24.527 0.3 . 2 . . . . 72 Leu CD2 . 18202 1 359 . 1 1 76 76 LEU N N 15 125.716 0.1 . 1 . . . . 72 Leu N . 18202 1 360 . 1 1 77 77 TYR H H 1 9.275 0.02 . 1 . . . . 73 Tyr H . 18202 1 361 . 1 1 77 77 TYR C C 13 175.818 0.3 . 1 . . . . 73 Tyr C . 18202 1 362 . 1 1 77 77 TYR CA C 13 54.388 0.3 . 1 . . . . 73 Tyr CA . 18202 1 363 . 1 1 77 77 TYR CB C 13 39.781 0.3 . 1 . . . . 73 Tyr CB . 18202 1 364 . 1 1 77 77 TYR N N 15 128.124 0.1 . 1 . . . . 73 Tyr N . 18202 1 365 . 1 1 78 78 ILE H H 1 8.084 0.02 . 1 . . . . 74 Ile H . 18202 1 366 . 1 1 78 78 ILE C C 13 172.626 0.3 . 1 . . . . 74 Ile C . 18202 1 367 . 1 1 78 78 ILE CA C 13 58.389 0.3 . 1 . . . . 74 Ile CA . 18202 1 368 . 1 1 78 78 ILE CB C 13 37.368 0.3 . 1 . . . . 74 Ile CB . 18202 1 369 . 1 1 78 78 ILE CG2 C 13 18.047 0.3 . 1 . . . . 74 Ile CG2 . 18202 1 370 . 1 1 78 78 ILE CD1 C 13 13.677 0.3 . 1 . . . . 74 Ile CD1 . 18202 1 371 . 1 1 78 78 ILE N N 15 127.915 0.1 . 1 . . . . 74 Ile N . 18202 1 372 . 1 1 79 79 MSE H H 1 9.022 0.02 . 1 . . . . 75 Met H . 18202 1 373 . 1 1 79 79 MSE C C 13 176.571 0.3 . 1 . . . . 75 Met C . 18202 1 374 . 1 1 79 79 MSE CA C 13 58.948 0.3 . 1 . . . . 75 Met CA . 18202 1 375 . 1 1 79 79 MSE CB C 13 33.570 0.3 . 1 . . . . 75 Met CB . 18202 1 376 . 1 1 79 79 MSE N N 15 122.865 0.1 . 1 . . . . 75 Met N . 18202 1 377 . 1 1 80 80 THR H H 1 7.697 0.02 . 1 . . . . 76 Thr H . 18202 1 378 . 1 1 80 80 THR C C 13 172.393 0.3 . 1 . . . . 76 Thr C . 18202 1 379 . 1 1 80 80 THR CA C 13 59.900 0.3 . 1 . . . . 76 Thr CA . 18202 1 380 . 1 1 80 80 THR CB C 13 70.643 0.3 . 1 . . . . 76 Thr CB . 18202 1 381 . 1 1 80 80 THR CG2 C 13 22.893 0.3 . 1 . . . . 76 Thr CG2 . 18202 1 382 . 1 1 80 80 THR N N 15 106.484 0.1 . 1 . . . . 76 Thr N . 18202 1 383 . 1 1 81 81 LEU H H 1 6.856 0.02 . 1 . . . . 77 Leu H . 18202 1 384 . 1 1 81 81 LEU C C 13 175.997 0.3 . 1 . . . . 77 Leu C . 18202 1 385 . 1 1 81 81 LEU CA C 13 57.381 0.3 . 1 . . . . 77 Leu CA . 18202 1 386 . 1 1 81 81 LEU CB C 13 42.763 0.3 . 1 . . . . 77 Leu CB . 18202 1 387 . 1 1 81 81 LEU N N 15 124.211 0.1 . 1 . . . . 77 Leu N . 18202 1 388 . 1 1 82 82 GLY H H 1 8.602 0.02 . 1 . . . . 78 Gly H . 18202 1 389 . 1 1 82 82 GLY C C 13 170.132 0.3 . 1 . . . . 78 Gly C . 18202 1 390 . 1 1 82 82 GLY CA C 13 46.559 0.3 . 1 . . . . 78 Gly CA . 18202 1 391 . 1 1 82 82 GLY N N 15 112.465 0.1 . 1 . . . . 78 Gly N . 18202 1 392 . 1 1 83 83 CYS H H 1 8.950 0.02 . 1 . . . . 79 Cys H . 18202 1 393 . 1 1 83 83 CYS CA C 13 55.512 0.3 . 1 . . . . 79 Cys CA . 18202 1 394 . 1 1 83 83 CYS CB C 13 31.495 0.3 . 1 . . . . 79 Cys CB . 18202 1 395 . 1 1 83 83 CYS N N 15 116.069 0.1 . 1 . . . . 79 Cys N . 18202 1 396 . 1 1 84 84 LEU H H 1 8.883 0.02 . 1 . . . . 80 Leu H . 18202 1 397 . 1 1 84 84 LEU C C 13 176.076 0.3 . 1 . . . . 80 Leu C . 18202 1 398 . 1 1 84 84 LEU CA C 13 52.865 0.3 . 1 . . . . 80 Leu CA . 18202 1 399 . 1 1 84 84 LEU CB C 13 43.972 0.3 . 1 . . . . 80 Leu CB . 18202 1 400 . 1 1 84 84 LEU N N 15 125.245 0.1 . 1 . . . . 80 Leu N . 18202 1 401 . 1 1 85 85 ALA H H 1 9.233 0.02 . 1 . . . . 81 Ala H . 18202 1 402 . 1 1 85 85 ALA C C 13 174.181 0.3 . 1 . . . . 81 Ala C . 18202 1 403 . 1 1 85 85 ALA CA C 13 54.491 0.3 . 1 . . . . 81 Ala CA . 18202 1 404 . 1 1 85 85 ALA CB C 13 17.252 0.3 . 1 . . . . 81 Ala CB . 18202 1 405 . 1 1 85 85 ALA N N 15 119.762 0.1 . 1 . . . . 81 Ala N . 18202 1 406 . 1 1 86 86 PRO C C 13 176.076 0.3 . 1 . . . . 82 Pro C . 18202 1 407 . 1 1 86 86 PRO CA C 13 64.618 0.3 . 1 . . . . 82 Pro CA . 18202 1 408 . 1 1 86 86 PRO CB C 13 30.480 0.3 . 1 . . . . 82 Pro CB . 18202 1 409 . 1 1 86 86 PRO CD C 13 50.449 0.3 . 1 . . . . 82 Pro CD . 18202 1 410 . 1 1 87 87 TYR H H 1 7.835 0.02 . 1 . . . . 83 Tyr H . 18202 1 411 . 1 1 87 87 TYR C C 13 173.061 0.3 . 1 . . . . 83 Tyr C . 18202 1 412 . 1 1 87 87 TYR CA C 13 56.875 0.3 . 1 . . . . 83 Tyr CA . 18202 1 413 . 1 1 87 87 TYR CB C 13 37.865 0.3 . 1 . . . . 83 Tyr CB . 18202 1 414 . 1 1 87 87 TYR N N 15 114.648 0.1 . 1 . . . . 83 Tyr N . 18202 1 415 . 1 1 88 88 ARG H H 1 6.672 0.02 . 1 . . . . 84 Arg H . 18202 1 416 . 1 1 88 88 ARG C C 13 175.129 0.3 . 1 . . . . 84 Arg C . 18202 1 417 . 1 1 88 88 ARG CA C 13 57.019 0.3 . 1 . . . . 84 Arg CA . 18202 1 418 . 1 1 88 88 ARG CB C 13 31.363 0.3 . 1 . . . . 84 Arg CB . 18202 1 419 . 1 1 88 88 ARG N N 15 117.759 0.1 . 1 . . . . 84 Arg N . 18202 1 420 . 1 1 89 89 ARG H H 1 9.519 0.02 . 1 . . . . 85 Arg H . 18202 1 421 . 1 1 89 89 ARG C C 13 176.205 0.3 . 1 . . . . 85 Arg C . 18202 1 422 . 1 1 89 89 ARG CA C 13 57.326 0.3 . 1 . . . . 85 Arg CA . 18202 1 423 . 1 1 89 89 ARG N N 15 116.958 0.1 . 1 . . . . 85 Arg N . 18202 1 424 . 1 1 90 90 LEU C C 13 178.057 0.3 . 1 . . . . 86 Leu C . 18202 1 425 . 1 1 90 90 LEU CA C 13 53.570 0.3 . 1 . . . . 86 Leu CA . 18202 1 426 . 1 1 90 90 LEU CB C 13 43.667 0.3 . 1 . . . . 86 Leu CB . 18202 1 427 . 1 1 90 90 LEU CD1 C 13 26.261 0.3 . 2 . . . . 86 Leu CD1 . 18202 1 428 . 1 1 90 90 LEU CD2 C 13 25.507 0.3 . 2 . . . . 86 Leu CD2 . 18202 1 429 . 1 1 91 91 GLY H H 1 9.565 0.02 . 1 . . . . 87 Gly H . 18202 1 430 . 1 1 91 91 GLY C C 13 177.196 0.3 . 1 . . . . 87 Gly C . 18202 1 431 . 1 1 91 91 GLY CA C 13 45.249 0.3 . 1 . . . . 87 Gly CA . 18202 1 432 . 1 1 91 91 GLY N N 15 111.600 0.1 . 1 . . . . 87 Gly N . 18202 1 433 . 1 1 92 92 ILE H H 1 9.349 0.02 . 1 . . . . 88 Ile H . 18202 1 434 . 1 1 92 92 ILE C C 13 178.043 0.3 . 1 . . . . 88 Ile C . 18202 1 435 . 1 1 92 92 ILE CA C 13 66.419 0.3 . 1 . . . . 88 Ile CA . 18202 1 436 . 1 1 92 92 ILE CB C 13 35.755 0.3 . 1 . . . . 88 Ile CB . 18202 1 437 . 1 1 92 92 ILE CG1 C 13 28.973 0.3 . 1 . . . . 88 Ile CG1 . 18202 1 438 . 1 1 92 92 ILE N N 15 125.470 0.1 . 1 . . . . 88 Ile N . 18202 1 439 . 1 1 93 93 GLY H H 1 9.690 0.02 . 1 . . . . 89 Gly H . 18202 1 440 . 1 1 93 93 GLY C C 13 176.593 0.3 . 1 . . . . 89 Gly C . 18202 1 441 . 1 1 93 93 GLY CA C 13 47.760 0.3 . 1 . . . . 89 Gly CA . 18202 1 442 . 1 1 93 93 GLY N N 15 112.581 0.1 . 1 . . . . 89 Gly N . 18202 1 443 . 1 1 94 94 THR H H 1 9.448 0.02 . 1 . . . . 90 Thr H . 18202 1 444 . 1 1 94 94 THR C C 13 175.538 0.3 . 1 . . . . 90 Thr C . 18202 1 445 . 1 1 94 94 THR CA C 13 68.948 0.3 . 1 . . . . 90 Thr CA . 18202 1 446 . 1 1 94 94 THR CG2 C 13 20.986 0.3 . 1 . . . . 90 Thr CG2 . 18202 1 447 . 1 1 94 94 THR N N 15 121.041 0.1 . 1 . . . . 90 Thr N . 18202 1 448 . 1 1 95 95 LYS H H 1 7.854 0.02 . 1 . . . . 91 Lys H . 18202 1 449 . 1 1 95 95 LYS C C 13 180.233 0.3 . 1 . . . . 91 Lys C . 18202 1 450 . 1 1 95 95 LYS CA C 13 59.732 0.3 . 1 . . . . 91 Lys CA . 18202 1 451 . 1 1 95 95 LYS CB C 13 31.888 0.3 . 1 . . . . 91 Lys CB . 18202 1 452 . 1 1 95 95 LYS CE C 13 41.783 0.3 . 1 . . . . 91 Lys CE . 18202 1 453 . 1 1 95 95 LYS N N 15 122.482 0.1 . 1 . . . . 91 Lys N . 18202 1 454 . 1 1 96 96 MSE H H 1 8.268 0.02 . 1 . . . . 92 Met H . 18202 1 455 . 1 1 96 96 MSE C C 13 177.174 0.3 . 1 . . . . 92 Met C . 18202 1 456 . 1 1 96 96 MSE CA C 13 61.052 0.3 . 1 . . . . 92 Met CA . 18202 1 457 . 1 1 96 96 MSE CB C 13 34.365 0.3 . 1 . . . . 92 Met CB . 18202 1 458 . 1 1 96 96 MSE N N 15 117.717 0.1 . 1 . . . . 92 Met N . 18202 1 459 . 1 1 97 97 LEU H H 1 8.987 0.02 . 1 . . . . 93 Leu H . 18202 1 460 . 1 1 97 97 LEU C C 13 178.811 0.3 . 1 . . . . 93 Leu C . 18202 1 461 . 1 1 97 97 LEU CA C 13 57.176 0.3 . 1 . . . . 93 Leu CA . 18202 1 462 . 1 1 97 97 LEU CB C 13 40.728 0.3 . 1 . . . . 93 Leu CB . 18202 1 463 . 1 1 97 97 LEU CD1 C 13 25.582 0.3 . 2 . . . . 93 Leu CD1 . 18202 1 464 . 1 1 97 97 LEU CD2 C 13 22.644 0.3 . 2 . . . . 93 Leu CD2 . 18202 1 465 . 1 1 97 97 LEU N N 15 120.657 0.1 . 1 . . . . 93 Leu N . 18202 1 466 . 1 1 98 98 ASN H H 1 9.080 0.02 . 1 . . . . 94 Asn H . 18202 1 467 . 1 1 98 98 ASN C C 13 178.165 0.3 . 1 . . . . 94 Asn C . 18202 1 468 . 1 1 98 98 ASN CA C 13 56.165 0.3 . 1 . . . . 94 Asn CA . 18202 1 469 . 1 1 98 98 ASN CB C 13 37.639 0.3 . 1 . . . . 94 Asn CB . 18202 1 470 . 1 1 98 98 ASN N N 15 117.778 0.1 . 1 . . . . 94 Asn N . 18202 1 471 . 1 1 99 99 HIS H H 1 7.646 0.02 . 1 . . . . 95 His H . 18202 1 472 . 1 1 99 99 HIS C C 13 176.701 0.3 . 1 . . . . 95 His C . 18202 1 473 . 1 1 99 99 HIS CA C 13 60.460 0.3 . 1 . . . . 95 His CA . 18202 1 474 . 1 1 99 99 HIS CB C 13 30.254 0.3 . 1 . . . . 95 His CB . 18202 1 475 . 1 1 99 99 HIS N N 15 120.475 0.1 . 1 . . . . 95 His N . 18202 1 476 . 1 1 100 100 VAL H H 1 7.398 0.02 . 1 . . . . 96 Val H . 18202 1 477 . 1 1 100 100 VAL C C 13 178.014 0.3 . 1 . . . . 96 Val C . 18202 1 478 . 1 1 100 100 VAL CA C 13 66.552 0.3 . 1 . . . . 96 Val CA . 18202 1 479 . 1 1 100 100 VAL CB C 13 31.385 0.3 . 1 . . . . 96 Val CB . 18202 1 480 . 1 1 100 100 VAL CG1 C 13 22.506 0.3 . 2 . . . . 96 Val CG1 . 18202 1 481 . 1 1 100 100 VAL CG2 C 13 22.506 0.3 . 2 . . . . 96 Val CG2 . 18202 1 482 . 1 1 100 100 VAL N N 15 118.052 0.1 . 1 . . . . 96 Val N . 18202 1 483 . 1 1 101 101 LEU H H 1 8.731 0.02 . 1 . . . . 97 Leu H . 18202 1 484 . 1 1 101 101 LEU C C 13 179.651 0.3 . 1 . . . . 97 Leu C . 18202 1 485 . 1 1 101 101 LEU CA C 13 58.484 0.3 . 1 . . . . 97 Leu CA . 18202 1 486 . 1 1 101 101 LEU CB C 13 40.125 0.3 . 1 . . . . 97 Leu CB . 18202 1 487 . 1 1 101 101 LEU CD1 C 13 26.035 0.3 . 2 . . . . 97 Leu CD1 . 18202 1 488 . 1 1 101 101 LEU CD2 C 13 26.035 0.3 . 2 . . . . 97 Leu CD2 . 18202 1 489 . 1 1 101 101 LEU N N 15 119.358 0.1 . 1 . . . . 97 Leu N . 18202 1 490 . 1 1 102 102 ASN H H 1 8.343 0.02 . 1 . . . . 98 Asn H . 18202 1 491 . 1 1 102 102 ASN C C 13 177.720 0.3 . 1 . . . . 98 Asn C . 18202 1 492 . 1 1 102 102 ASN CA C 13 56.423 0.3 . 1 . . . . 98 Asn CA . 18202 1 493 . 1 1 102 102 ASN CB C 13 38.392 0.3 . 1 . . . . 98 Asn CB . 18202 1 494 . 1 1 102 102 ASN N N 15 119.097 0.1 . 1 . . . . 98 Asn N . 18202 1 495 . 1 1 103 103 ILE H H 1 7.833 0.02 . 1 . . . . 99 Ile H . 18202 1 496 . 1 1 103 103 ILE C C 13 179.499 0.3 . 1 . . . . 99 Ile C . 18202 1 497 . 1 1 103 103 ILE CA C 13 64.496 0.3 . 1 . . . . 99 Ile CA . 18202 1 498 . 1 1 103 103 ILE CG1 C 13 27.692 0.3 . 1 . . . . 99 Ile CG1 . 18202 1 499 . 1 1 103 103 ILE CD1 C 13 16.616 0.3 . 1 . . . . 99 Ile CD1 . 18202 1 500 . 1 1 103 103 ILE N N 15 120.512 0.1 . 1 . . . . 99 Ile N . 18202 1 501 . 1 1 104 104 CYS H H 1 7.734 0.02 . 1 . . . . 100 Cys H . 18202 1 502 . 1 1 104 104 CYS C C 13 177.713 0.3 . 1 . . . . 100 Cys C . 18202 1 503 . 1 1 104 104 CYS CA C 13 63.774 0.3 . 1 . . . . 100 Cys CA . 18202 1 504 . 1 1 104 104 CYS CB C 13 26.713 0.3 . 1 . . . . 100 Cys CB . 18202 1 505 . 1 1 104 104 CYS N N 15 117.407 0.1 . 1 . . . . 100 Cys N . 18202 1 506 . 1 1 105 105 GLU H H 1 8.539 0.02 . 1 . . . . 101 Glu H . 18202 1 507 . 1 1 105 105 GLU C C 13 178.445 0.3 . 1 . . . . 101 Glu C . 18202 1 508 . 1 1 105 105 GLU CA C 13 59.342 0.3 . 1 . . . . 101 Glu CA . 18202 1 509 . 1 1 105 105 GLU CB C 13 29.425 0.3 . 1 . . . . 101 Glu CB . 18202 1 510 . 1 1 105 105 GLU CG C 13 35.830 0.3 . 1 . . . . 101 Glu CG . 18202 1 511 . 1 1 105 105 GLU N N 15 122.890 0.1 . 1 . . . . 101 Glu N . 18202 1 512 . 1 1 106 106 LYS H H 1 8.012 0.02 . 1 . . . . 102 Lys H . 18202 1 513 . 1 1 106 106 LYS C C 13 177.777 0.3 . 1 . . . . 102 Lys C . 18202 1 514 . 1 1 106 106 LYS CA C 13 58.360 0.3 . 1 . . . . 102 Lys CA . 18202 1 515 . 1 1 106 106 LYS CB C 13 32.063 0.3 . 1 . . . . 102 Lys CB . 18202 1 516 . 1 1 106 106 LYS CG C 13 24.678 0.3 . 1 . . . . 102 Lys CG . 18202 1 517 . 1 1 106 106 LYS CE C 13 41.632 0.3 . 1 . . . . 102 Lys CE . 18202 1 518 . 1 1 106 106 LYS N N 15 117.685 0.1 . 1 . . . . 102 Lys N . 18202 1 519 . 1 1 107 107 ASP H H 1 7.663 0.02 . 1 . . . . 103 Asp H . 18202 1 520 . 1 1 107 107 ASP C C 13 177.734 0.3 . 1 . . . . 103 Asp C . 18202 1 521 . 1 1 107 107 ASP CA C 13 56.832 0.3 . 1 . . . . 103 Asp CA . 18202 1 522 . 1 1 107 107 ASP CB C 13 43.215 0.3 . 1 . . . . 103 Asp CB . 18202 1 523 . 1 1 107 107 ASP N N 15 119.048 0.1 . 1 . . . . 103 Asp N . 18202 1 524 . 1 1 108 108 GLY H H 1 8.171 0.02 . 1 . . . . 104 Gly H . 18202 1 525 . 1 1 108 108 GLY C C 13 176.421 0.3 . 1 . . . . 104 Gly C . 18202 1 526 . 1 1 108 108 GLY CA C 13 46.380 0.3 . 1 . . . . 104 Gly CA . 18202 1 527 . 1 1 108 108 GLY N N 15 102.779 0.1 . 1 . . . . 104 Gly N . 18202 1 528 . 1 1 109 109 THR H H 1 9.036 0.02 . 1 . . . . 105 Thr H . 18202 1 529 . 1 1 109 109 THR C C 13 175.042 0.3 . 1 . . . . 105 Thr C . 18202 1 530 . 1 1 109 109 THR CA C 13 61.858 0.3 . 1 . . . . 105 Thr CA . 18202 1 531 . 1 1 109 109 THR CB C 13 69.513 0.3 . 1 . . . . 105 Thr CB . 18202 1 532 . 1 1 109 109 THR CG2 C 13 20.986 0.3 . 1 . . . . 105 Thr CG2 . 18202 1 533 . 1 1 109 109 THR N N 15 111.117 0.1 . 1 . . . . 105 Thr N . 18202 1 534 . 1 1 110 110 PHE H H 1 8.297 0.02 . 1 . . . . 106 Phe H . 18202 1 535 . 1 1 110 110 PHE C C 13 175.990 0.3 . 1 . . . . 106 Phe C . 18202 1 536 . 1 1 110 110 PHE CA C 13 59.168 0.3 . 1 . . . . 106 Phe CA . 18202 1 537 . 1 1 110 110 PHE CB C 13 39.975 0.3 . 1 . . . . 106 Phe CB . 18202 1 538 . 1 1 110 110 PHE N N 15 120.240 0.1 . 1 . . . . 106 Phe N . 18202 1 539 . 1 1 111 111 ASP H H 1 9.669 0.02 . 1 . . . . 107 Asp H . 18202 1 540 . 1 1 111 111 ASP C C 13 177.045 0.3 . 1 . . . . 107 Asp C . 18202 1 541 . 1 1 111 111 ASP CA C 13 57.435 0.3 . 1 . . . . 107 Asp CA . 18202 1 542 . 1 1 111 111 ASP CB C 13 43.365 0.3 . 1 . . . . 107 Asp CB . 18202 1 543 . 1 1 111 111 ASP N N 15 119.926 0.1 . 1 . . . . 107 Asp N . 18202 1 544 . 1 1 112 112 ASN H H 1 7.545 0.02 . 1 . . . . 108 Asn H . 18202 1 545 . 1 1 112 112 ASN C C 13 171.769 0.3 . 1 . . . . 108 Asn C . 18202 1 546 . 1 1 112 112 ASN CA C 13 52.940 0.3 . 1 . . . . 108 Asn CA . 18202 1 547 . 1 1 112 112 ASN CB C 13 41.445 0.3 . 1 . . . . 108 Asn CB . 18202 1 548 . 1 1 112 112 ASN N N 15 108.307 0.1 . 1 . . . . 108 Asn N . 18202 1 549 . 1 1 113 113 ILE H H 1 8.273 0.02 . 1 . . . . 109 Ile H . 18202 1 550 . 1 1 113 113 ILE C C 13 174.418 0.3 . 1 . . . . 109 Ile C . 18202 1 551 . 1 1 113 113 ILE CA C 13 58.828 0.3 . 1 . . . . 109 Ile CA . 18202 1 552 . 1 1 113 113 ILE N N 15 118.038 0.1 . 1 . . . . 109 Ile N . 18202 1 553 . 1 1 114 114 TYR H H 1 9.747 0.02 . 1 . . . . 110 Tyr H . 18202 1 554 . 1 1 114 114 TYR C C 13 171.166 0.3 . 1 . . . . 110 Tyr C . 18202 1 555 . 1 1 114 114 TYR CA C 13 55.949 0.3 . 1 . . . . 110 Tyr CA . 18202 1 556 . 1 1 114 114 TYR CB C 13 42.009 0.3 . 1 . . . . 110 Tyr CB . 18202 1 557 . 1 1 114 114 TYR N N 15 126.350 0.1 . 1 . . . . 110 Tyr N . 18202 1 558 . 1 1 115 115 LEU H H 1 8.503 0.02 . 1 . . . . 111 Leu H . 18202 1 559 . 1 1 115 115 LEU C C 13 174.112 0.3 . 1 . . . . 111 Leu C . 18202 1 560 . 1 1 115 115 LEU CA C 13 55.567 0.3 . 1 . . . . 111 Leu CA . 18202 1 561 . 1 1 115 115 LEU CB C 13 43.215 0.3 . 1 . . . . 111 Leu CB . 18202 1 562 . 1 1 115 115 LEU CD1 C 13 26.016 0.3 . 2 . . . . 111 Leu CD1 . 18202 1 563 . 1 1 115 115 LEU CD2 C 13 26.016 0.3 . 2 . . . . 111 Leu CD2 . 18202 1 564 . 1 1 115 115 LEU N N 15 114.579 0.1 . 1 . . . . 111 Leu N . 18202 1 565 . 1 1 116 116 HIS C C 13 175.631 0.3 . 1 . . . . 112 His C . 18202 1 566 . 1 1 116 116 HIS CA C 13 55.964 0.3 . 1 . . . . 112 His CA . 18202 1 567 . 1 1 116 116 HIS CB C 13 33.784 0.3 . 1 . . . . 112 His CB . 18202 1 568 . 1 1 117 117 VAL H H 1 7.860 0.02 . 1 . . . . 113 Val H . 18202 1 569 . 1 1 117 117 VAL CA C 13 57.574 0.3 . 1 . . . . 113 Val CA . 18202 1 570 . 1 1 117 117 VAL N N 15 127.761 0.1 . 1 . . . . 113 Val N . 18202 1 571 . 1 1 118 118 GLN C C 13 176.876 0.3 . 1 . . . . 114 Gln C . 18202 1 572 . 1 1 118 118 GLN CA C 13 57.541 0.3 . 1 . . . . 114 Gln CA . 18202 1 573 . 1 1 118 118 GLN CB C 13 30.028 0.3 . 1 . . . . 114 Gln CB . 18202 1 574 . 1 1 119 119 ILE H H 1 7.646 0.02 . 1 . . . . 115 Ile H . 18202 1 575 . 1 1 119 119 ILE C C 13 175.021 0.3 . 1 . . . . 115 Ile C . 18202 1 576 . 1 1 119 119 ILE CA C 13 64.814 0.3 . 1 . . . . 115 Ile CA . 18202 1 577 . 1 1 119 119 ILE CD1 C 13 16.314 0.3 . 1 . . . . 115 Ile CD1 . 18202 1 578 . 1 1 119 119 ILE N N 15 116.432 0.1 . 1 . . . . 115 Ile N . 18202 1 579 . 1 1 120 120 SER H H 1 7.059 0.02 . 1 . . . . 116 Ser H . 18202 1 580 . 1 1 120 120 SER C C 13 175.021 0.3 . 1 . . . . 116 Ser C . 18202 1 581 . 1 1 120 120 SER CA C 13 57.790 0.3 . 1 . . . . 116 Ser CA . 18202 1 582 . 1 1 120 120 SER CB C 13 63.306 0.3 . 1 . . . . 116 Ser CB . 18202 1 583 . 1 1 120 120 SER N N 15 109.610 0.1 . 1 . . . . 116 Ser N . 18202 1 584 . 1 1 121 121 ASN H H 1 8.020 0.02 . 1 . . . . 117 Asn H . 18202 1 585 . 1 1 121 121 ASN C C 13 174.964 0.3 . 1 . . . . 117 Asn C . 18202 1 586 . 1 1 121 121 ASN CA C 13 51.291 0.3 . 1 . . . . 117 Asn CA . 18202 1 587 . 1 1 121 121 ASN CB C 13 36.358 0.3 . 1 . . . . 117 Asn CB . 18202 1 588 . 1 1 121 121 ASN N N 15 123.712 0.1 . 1 . . . . 117 Asn N . 18202 1 589 . 1 1 122 122 GLU H H 1 8.095 0.02 . 1 . . . . 118 Glu H . 18202 1 590 . 1 1 122 122 GLU C C 13 178.359 0.3 . 1 . . . . 118 Glu C . 18202 1 591 . 1 1 122 122 GLU CA C 13 59.771 0.3 . 1 . . . . 118 Glu CA . 18202 1 592 . 1 1 122 122 GLU CB C 13 29.802 0.3 . 1 . . . . 118 Glu CB . 18202 1 593 . 1 1 122 122 GLU N N 15 123.983 0.1 . 1 . . . . 118 Glu N . 18202 1 594 . 1 1 123 123 SER H H 1 8.792 0.02 . 1 . . . . 119 Ser H . 18202 1 595 . 1 1 123 123 SER C C 13 177.153 0.3 . 1 . . . . 119 Ser C . 18202 1 596 . 1 1 123 123 SER CA C 13 61.267 0.3 . 1 . . . . 119 Ser CA . 18202 1 597 . 1 1 123 123 SER CB C 13 62.430 0.3 . 1 . . . . 119 Ser CB . 18202 1 598 . 1 1 123 123 SER N N 15 113.355 0.1 . 1 . . . . 119 Ser N . 18202 1 599 . 1 1 124 124 ALA H H 1 7.391 0.02 . 1 . . . . 120 Ala H . 18202 1 600 . 1 1 124 124 ALA C C 13 178.637 0.3 . 1 . . . . 120 Ala C . 18202 1 601 . 1 1 124 124 ALA CA C 13 54.806 0.3 . 1 . . . . 120 Ala CA . 18202 1 602 . 1 1 124 124 ALA CB C 13 19.854 0.3 . 1 . . . . 120 Ala CB . 18202 1 603 . 1 1 124 124 ALA N N 15 122.731 0.1 . 1 . . . . 120 Ala N . 18202 1 604 . 1 1 125 125 ILE H H 1 8.103 0.02 . 1 . . . . 121 Ile H . 18202 1 605 . 1 1 125 125 ILE C C 13 177.497 0.3 . 1 . . . . 121 Ile C . 18202 1 606 . 1 1 125 125 ILE CA C 13 66.970 0.3 . 1 . . . . 121 Ile CA . 18202 1 607 . 1 1 125 125 ILE CB C 13 40.125 0.3 . 1 . . . . 121 Ile CB . 18202 1 608 . 1 1 125 125 ILE CG1 C 13 25.658 0.3 . 1 . . . . 121 Ile CG1 . 18202 1 609 . 1 1 125 125 ILE CG2 C 13 17.260 0.3 . 1 . . . . 121 Ile CG2 . 18202 1 610 . 1 1 125 125 ILE CD1 C 13 14.322 0.3 . 1 . . . . 121 Ile CD1 . 18202 1 611 . 1 1 125 125 ILE N N 15 118.941 0.1 . 1 . . . . 121 Ile N . 18202 1 612 . 1 1 126 126 ASP H H 1 8.329 0.02 . 1 . . . . 122 Asp H . 18202 1 613 . 1 1 126 126 ASP C C 13 178.187 0.3 . 1 . . . . 122 Asp C . 18202 1 614 . 1 1 126 126 ASP CA C 13 57.797 0.3 . 1 . . . . 122 Asp CA . 18202 1 615 . 1 1 126 126 ASP CB C 13 40.804 0.3 . 1 . . . . 122 Asp CB . 18202 1 616 . 1 1 126 126 ASP N N 15 118.193 0.1 . 1 . . . . 122 Asp N . 18202 1 617 . 1 1 127 127 PHE H H 1 7.461 0.02 . 1 . . . . 123 Phe H . 18202 1 618 . 1 1 127 127 PHE C C 13 176.205 0.3 . 1 . . . . 123 Phe C . 18202 1 619 . 1 1 127 127 PHE CA C 13 60.987 0.3 . 1 . . . . 123 Phe CA . 18202 1 620 . 1 1 127 127 PHE CB C 13 38.694 0.3 . 1 . . . . 123 Phe CB . 18202 1 621 . 1 1 127 127 PHE N N 15 119.563 0.1 . 1 . . . . 123 Phe N . 18202 1 622 . 1 1 128 128 TYR H H 1 8.232 0.02 . 1 . . . . 124 Tyr H . 18202 1 623 . 1 1 128 128 TYR C C 13 180.474 0.3 . 1 . . . . 124 Tyr C . 18202 1 624 . 1 1 128 128 TYR CA C 13 63.436 0.3 . 1 . . . . 124 Tyr CA . 18202 1 625 . 1 1 128 128 TYR CB C 13 36.887 0.3 . 1 . . . . 124 Tyr CB . 18202 1 626 . 1 1 128 128 TYR N N 15 114.754 0.1 . 1 . . . . 124 Tyr N . 18202 1 627 . 1 1 129 129 ARG H H 1 8.952 0.02 . 1 . . . . 125 Arg H . 18202 1 628 . 1 1 129 129 ARG C C 13 180.541 0.3 . 1 . . . . 125 Arg C . 18202 1 629 . 1 1 129 129 ARG CA C 13 60.034 0.3 . 1 . . . . 125 Arg CA . 18202 1 630 . 1 1 129 129 ARG CB C 13 29.651 0.3 . 1 . . . . 125 Arg CB . 18202 1 631 . 1 1 129 129 ARG CG C 13 27.768 0.3 . 1 . . . . 125 Arg CG . 18202 1 632 . 1 1 129 129 ARG CD C 13 43.447 0.3 . 1 . . . . 125 Arg CD . 18202 1 633 . 1 1 129 129 ARG N N 15 121.974 0.1 . 1 . . . . 125 Arg N . 18202 1 634 . 1 1 130 130 LYS H H 1 7.576 0.02 . 1 . . . . 126 Lys H . 18202 1 635 . 1 1 130 130 LYS C C 13 177.454 0.3 . 1 . . . . 126 Lys C . 18202 1 636 . 1 1 130 130 LYS CA C 13 59.017 0.3 . 1 . . . . 126 Lys CA . 18202 1 637 . 1 1 130 130 LYS CB C 13 31.309 0.3 . 1 . . . . 126 Lys CB . 18202 1 638 . 1 1 130 130 LYS CE C 13 41.482 0.3 . 1 . . . . 126 Lys CE . 18202 1 639 . 1 1 130 130 LYS N N 15 120.018 0.1 . 1 . . . . 126 Lys N . 18202 1 640 . 1 1 131 131 PHE H H 1 7.560 0.02 . 1 . . . . 127 Phe H . 18202 1 641 . 1 1 131 131 PHE C C 13 175.667 0.3 . 1 . . . . 127 Phe C . 18202 1 642 . 1 1 131 131 PHE CA C 13 57.747 0.3 . 1 . . . . 127 Phe CA . 18202 1 643 . 1 1 131 131 PHE CB C 13 39.598 0.3 . 1 . . . . 127 Phe CB . 18202 1 644 . 1 1 131 131 PHE N N 15 116.053 0.1 . 1 . . . . 127 Phe N . 18202 1 645 . 1 1 132 132 GLY H H 1 8.049 0.02 . 1 . . . . 128 Gly H . 18202 1 646 . 1 1 132 132 GLY C C 13 174.805 0.3 . 1 . . . . 128 Gly C . 18202 1 647 . 1 1 132 132 GLY CA C 13 45.908 0.3 . 1 . . . . 128 Gly CA . 18202 1 648 . 1 1 132 132 GLY N N 15 106.706 0.1 . 1 . . . . 128 Gly N . 18202 1 649 . 1 1 133 133 PHE H H 1 7.670 0.02 . 1 . . . . 129 Phe H . 18202 1 650 . 1 1 133 133 PHE C C 13 175.064 0.3 . 1 . . . . 129 Phe C . 18202 1 651 . 1 1 133 133 PHE CA C 13 58.139 0.3 . 1 . . . . 129 Phe CA . 18202 1 652 . 1 1 133 133 PHE CB C 13 39.899 0.3 . 1 . . . . 129 Phe CB . 18202 1 653 . 1 1 133 133 PHE N N 15 118.105 0.1 . 1 . . . . 129 Phe N . 18202 1 654 . 1 1 134 134 GLU H H 1 8.539 0.02 . 1 . . . . 130 Glu H . 18202 1 655 . 1 1 134 134 GLU C C 13 175.732 0.3 . 1 . . . . 130 Glu C . 18202 1 656 . 1 1 134 134 GLU CA C 13 53.829 0.3 . 1 . . . . 130 Glu CA . 18202 1 657 . 1 1 134 134 GLU CB C 13 33.268 0.3 . 1 . . . . 130 Glu CB . 18202 1 658 . 1 1 134 134 GLU CG C 13 35.755 0.3 . 1 . . . . 130 Glu CG . 18202 1 659 . 1 1 134 134 GLU N N 15 119.214 0.1 . 1 . . . . 130 Glu N . 18202 1 660 . 1 1 135 135 ILE H H 1 8.969 0.02 . 1 . . . . 131 Ile H . 18202 1 661 . 1 1 135 135 ILE C C 13 177.454 0.3 . 1 . . . . 131 Ile C . 18202 1 662 . 1 1 135 135 ILE CA C 13 62.602 0.3 . 1 . . . . 131 Ile CA . 18202 1 663 . 1 1 135 135 ILE CB C 13 37.963 0.3 . 1 . . . . 131 Ile CB . 18202 1 664 . 1 1 135 135 ILE CG1 C 13 27.617 0.3 . 1 . . . . 131 Ile CG1 . 18202 1 665 . 1 1 135 135 ILE CD1 C 13 17.520 0.3 . 1 . . . . 131 Ile CD1 . 18202 1 666 . 1 1 135 135 ILE N N 15 122.959 0.1 . 1 . . . . 131 Ile N . 18202 1 667 . 1 1 136 136 ILE H H 1 8.801 0.02 . 1 . . . . 132 Ile H . 18202 1 668 . 1 1 136 136 ILE C C 13 175.624 0.3 . 1 . . . . 132 Ile C . 18202 1 669 . 1 1 136 136 ILE CA C 13 61.024 0.3 . 1 . . . . 132 Ile CA . 18202 1 670 . 1 1 136 136 ILE CB C 13 39.394 0.3 . 1 . . . . 132 Ile CB . 18202 1 671 . 1 1 136 136 ILE CG1 C 13 26.487 0.3 . 1 . . . . 132 Ile CG1 . 18202 1 672 . 1 1 136 136 ILE CD1 C 13 18.198 0.3 . 1 . . . . 132 Ile CD1 . 18202 1 673 . 1 1 136 136 ILE N N 15 123.527 0.1 . 1 . . . . 132 Ile N . 18202 1 674 . 1 1 137 137 GLU H H 1 7.619 0.02 . 1 . . . . 133 Glu H . 18202 1 675 . 1 1 137 137 GLU C C 13 174.009 0.3 . 1 . . . . 133 Glu C . 18202 1 676 . 1 1 137 137 GLU CA C 13 55.684 0.3 . 1 . . . . 133 Glu CA . 18202 1 677 . 1 1 137 137 GLU CB C 13 32.816 0.3 . 1 . . . . 133 Glu CB . 18202 1 678 . 1 1 137 137 GLU N N 15 119.001 0.1 . 1 . . . . 133 Glu N . 18202 1 679 . 1 1 138 138 THR H H 1 8.853 0.02 . 1 . . . . 134 Thr H . 18202 1 680 . 1 1 138 138 THR C C 13 173.643 0.3 . 1 . . . . 134 Thr C . 18202 1 681 . 1 1 138 138 THR CA C 13 62.945 0.3 . 1 . . . . 134 Thr CA . 18202 1 682 . 1 1 138 138 THR CB C 13 70.666 0.3 . 1 . . . . 134 Thr CB . 18202 1 683 . 1 1 138 138 THR CG2 C 13 21.287 0.3 . 1 . . . . 134 Thr CG2 . 18202 1 684 . 1 1 138 138 THR N N 15 120.41 0.1 . 1 . . . . 134 Thr N . 18202 1 685 . 1 1 139 139 LYS H H 1 9.759 0.02 . 1 . . . . 135 Lys H . 18202 1 686 . 1 1 139 139 LYS C C 13 175.322 0.3 . 1 . . . . 135 Lys C . 18202 1 687 . 1 1 139 139 LYS CA C 13 53.667 0.3 . 1 . . . . 135 Lys CA . 18202 1 688 . 1 1 139 139 LYS CB C 13 32.967 0.3 . 1 . . . . 135 Lys CB . 18202 1 689 . 1 1 139 139 LYS CE C 13 41.331 0.3 . 1 . . . . 135 Lys CE . 18202 1 690 . 1 1 139 139 LYS N N 15 128.504 0.1 . 1 . . . . 135 Lys N . 18202 1 691 . 1 1 140 140 LYS H H 1 8.714 0.02 . 1 . . . . 136 Lys H . 18202 1 692 . 1 1 140 140 LYS C C 13 178.057 0.3 . 1 . . . . 136 Lys C . 18202 1 693 . 1 1 140 140 LYS CA C 13 55.099 0.3 . 1 . . . . 136 Lys CA . 18202 1 694 . 1 1 140 140 LYS CB C 13 31.837 0.3 . 1 . . . . 136 Lys CB . 18202 1 695 . 1 1 140 140 LYS CG C 13 24.075 0.3 . 1 . . . . 136 Lys CG . 18202 1 696 . 1 1 140 140 LYS CE C 13 41.256 0.3 . 1 . . . . 136 Lys CE . 18202 1 697 . 1 1 140 140 LYS N N 15 125.414 0.1 . 1 . . . . 136 Lys N . 18202 1 698 . 1 1 141 141 ASN H H 1 9.534 0.02 . 1 . . . . 137 Asn H . 18202 1 699 . 1 1 141 141 ASN C C 13 173.406 0.3 . 1 . . . . 137 Asn C . 18202 1 700 . 1 1 141 141 ASN CA C 13 54.564 0.3 . 1 . . . . 137 Asn CA . 18202 1 701 . 1 1 141 141 ASN CB C 13 36.810 0.3 . 1 . . . . 137 Asn CB . 18202 1 702 . 1 1 141 141 ASN N N 15 118.777 0.1 . 1 . . . . 137 Asn N . 18202 1 703 . 1 1 142 142 TYR H H 1 7.260 0.02 . 1 . . . . 138 Tyr H . 18202 1 704 . 1 1 142 142 TYR C C 13 176.616 0.3 . 1 . . . . 138 Tyr C . 18202 1 705 . 1 1 142 142 TYR CA C 13 60.998 0.3 . 1 . . . . 138 Tyr CA . 18202 1 706 . 1 1 142 142 TYR CB C 13 40.420 0.3 . 1 . . . . 138 Tyr CB . 18202 1 707 . 1 1 142 142 TYR N N 15 119.533 0.1 . 1 . . . . 138 Tyr N . 18202 1 708 . 1 1 143 143 TYR H H 1 8.808 0.02 . 1 . . . . 139 Tyr H . 18202 1 709 . 1 1 143 143 TYR C C 13 175.795 0.3 . 1 . . . . 139 Tyr C . 18202 1 710 . 1 1 143 143 TYR CA C 13 57.392 0.3 . 1 . . . . 139 Tyr CA . 18202 1 711 . 1 1 143 143 TYR CB C 13 39.919 0.3 . 1 . . . . 139 Tyr CB . 18202 1 712 . 1 1 143 143 TYR N N 15 117.125 0.1 . 1 . . . . 139 Tyr N . 18202 1 713 . 1 1 145 145 ARG C C 13 175.435 0.3 . 1 . . . . 141 Arg C . 18202 1 714 . 1 1 145 145 ARG CA C 13 57.359 0.3 . 1 . . . . 141 Arg CA . 18202 1 715 . 1 1 145 145 ARG CB C 13 29.727 0.3 . 1 . . . . 141 Arg CB . 18202 1 716 . 1 1 145 145 ARG CD C 13 42.922 0.3 . 1 . . . . 141 Arg CD . 18202 1 717 . 1 1 146 146 ILE H H 1 7.231 0.02 . 1 . . . . 142 Ile H . 18202 1 718 . 1 1 146 146 ILE C C 13 173.492 0.3 . 1 . . . . 142 Ile C . 18202 1 719 . 1 1 146 146 ILE CA C 13 60.082 0.3 . 1 . . . . 142 Ile CA . 18202 1 720 . 1 1 146 146 ILE CB C 13 40.653 0.3 . 1 . . . . 142 Ile CB . 18202 1 721 . 1 1 146 146 ILE CG1 C 13 25.733 0.3 . 1 . . . . 142 Ile CG1 . 18202 1 722 . 1 1 146 146 ILE CD1 C 13 17.821 0.3 . 1 . . . . 142 Ile CD1 . 18202 1 723 . 1 1 146 146 ILE N N 15 113.641 0.1 . 1 . . . . 142 Ile N . 18202 1 724 . 1 1 147 147 GLU H H 1 7.976 0.02 . 1 . . . . 143 Glu H . 18202 1 725 . 1 1 147 147 GLU C C 13 174.999 0.3 . 1 . . . . 143 Glu C . 18202 1 726 . 1 1 147 147 GLU CA C 13 52.604 0.3 . 1 . . . . 143 Glu CA . 18202 1 727 . 1 1 147 147 GLU CB C 13 32.414 0.3 . 1 . . . . 143 Glu CB . 18202 1 728 . 1 1 147 147 GLU N N 15 119.438 0.1 . 1 . . . . 143 Glu N . 18202 1 729 . 1 1 148 148 PRO C C 13 176.485 0.3 . 1 . . . . 144 Pro C . 18202 1 730 . 1 1 148 148 PRO CA C 13 62.919 0.3 . 1 . . . . 144 Pro CA . 18202 1 731 . 1 1 149 149 ALA H H 1 8.895 0.02 . 1 . . . . 145 Ala H . 18202 1 732 . 1 1 149 149 ALA C C 13 177.562 0.3 . 1 . . . . 145 Ala C . 18202 1 733 . 1 1 149 149 ALA CA C 13 52.946 0.3 . 1 . . . . 145 Ala CA . 18202 1 734 . 1 1 149 149 ALA CB C 13 20.609 0.3 . 1 . . . . 145 Ala CB . 18202 1 735 . 1 1 149 149 ALA N N 15 123.205 0.1 . 1 . . . . 145 Ala N . 18202 1 736 . 1 1 150 150 ASP H H 1 7.219 0.02 . 1 . . . . 146 Asp H . 18202 1 737 . 1 1 150 150 ASP C C 13 174.569 0.3 . 1 . . . . 146 Asp C . 18202 1 738 . 1 1 150 150 ASP CA C 13 54.528 0.3 . 1 . . . . 146 Asp CA . 18202 1 739 . 1 1 150 150 ASP CB C 13 41.708 0.3 . 1 . . . . 146 Asp CB . 18202 1 740 . 1 1 150 150 ASP N N 15 118.768 0.1 . 1 . . . . 146 Asp N . 18202 1 741 . 1 1 151 151 ALA H H 1 8.682 0.02 . 1 . . . . 147 Ala H . 18202 1 742 . 1 1 151 151 ALA C C 13 177.390 0.3 . 1 . . . . 147 Ala C . 18202 1 743 . 1 1 151 151 ALA CA C 13 50.034 0.3 . 1 . . . . 147 Ala CA . 18202 1 744 . 1 1 151 151 ALA CB C 13 23.925 0.3 . 1 . . . . 147 Ala CB . 18202 1 745 . 1 1 151 151 ALA N N 15 121.450 0.1 . 1 . . . . 147 Ala N . 18202 1 746 . 1 1 152 152 HIS H H 1 9.128 0.02 . 1 . . . . 148 His H . 18202 1 747 . 1 1 152 152 HIS C C 13 175.732 0.3 . 1 . . . . 148 His C . 18202 1 748 . 1 1 152 152 HIS CA C 13 54.753 0.3 . 1 . . . . 148 His CA . 18202 1 749 . 1 1 152 152 HIS CB C 13 33.268 0.3 . 1 . . . . 148 His CB . 18202 1 750 . 1 1 152 152 HIS N N 15 119.445 0.1 . 1 . . . . 148 His N . 18202 1 751 . 1 1 153 153 VAL H H 1 8.879 0.02 . 1 . . . . 149 Val H . 18202 1 752 . 1 1 153 153 VAL C C 13 175.839 0.3 . 1 . . . . 149 Val C . 18202 1 753 . 1 1 153 153 VAL CA C 13 61.547 0.3 . 1 . . . . 149 Val CA . 18202 1 754 . 1 1 153 153 VAL CB C 13 31.985 0.3 . 1 . . . . 149 Val CB . 18202 1 755 . 1 1 153 153 VAL CG1 C 13 20.911 0.3 . 2 . . . . 149 Val CG1 . 18202 1 756 . 1 1 153 153 VAL CG2 C 13 20.911 0.3 . 2 . . . . 149 Val CG2 . 18202 1 757 . 1 1 153 153 VAL N N 15 121.294 0.1 . 1 . . . . 149 Val N . 18202 1 758 . 1 1 154 154 LEU H H 1 8.792 0.02 . 1 . . . . 150 Leu H . 18202 1 759 . 1 1 154 154 LEU C C 13 176.162 0.3 . 1 . . . . 150 Leu C . 18202 1 760 . 1 1 154 154 LEU CA C 13 52.679 0.3 . 1 . . . . 150 Leu CA . 18202 1 761 . 1 1 154 154 LEU CB C 13 43.822 0.3 . 1 . . . . 150 Leu CB . 18202 1 762 . 1 1 154 154 LEU N N 15 128.089 0.1 . 1 . . . . 150 Leu N . 18202 1 763 . 1 1 155 155 GLN C C 13 174.267 0.3 . 1 . . . . 151 Gln C . 18202 1 764 . 1 1 155 155 GLN CA C 13 54.538 0.3 . 1 . . . . 151 Gln CA . 18202 1 765 . 1 1 155 155 GLN CB C 13 35.000 0.3 . 1 . . . . 151 Gln CB . 18202 1 766 . 1 1 156 156 LYS H H 1 9.083 0.02 . 1 . . . . 152 Lys H . 18202 1 767 . 1 1 156 156 LYS C C 13 174.784 0.3 . 1 . . . . 152 Lys C . 18202 1 768 . 1 1 156 156 LYS CA C 13 54.134 0.3 . 1 . . . . 152 Lys CA . 18202 1 769 . 1 1 156 156 LYS CB C 13 33.983 0.3 . 1 . . . . 152 Lys CB . 18202 1 770 . 1 1 156 156 LYS N N 15 130.567 0.1 . 1 . . . . 152 Lys N . 18202 1 771 . 1 1 157 157 ASN H H 1 8.911 0.02 . 1 . . . . 153 Asn H . 18202 1 772 . 1 1 157 157 ASN C C 13 175.225 0.3 . 1 . . . . 153 Asn C . 18202 1 773 . 1 1 157 157 ASN CA C 13 53.722 0.3 . 1 . . . . 153 Asn CA . 18202 1 774 . 1 1 157 157 ASN CB C 13 38.560 0.3 . 1 . . . . 153 Asn CB . 18202 1 775 . 1 1 157 157 ASN N N 15 127.143 0.1 . 1 . . . . 153 Asn N . 18202 1 776 . 1 1 158 158 LEU H H 1 8.082 0.02 . 1 . . . . 154 Leu H . 18202 1 777 . 1 1 158 158 LEU C C 13 176.851 0.3 . 1 . . . . 154 Leu C . 18202 1 778 . 1 1 158 158 LEU CA C 13 54.819 0.3 . 1 . . . . 154 Leu CA . 18202 1 779 . 1 1 158 158 LEU CB C 13 42.009 0.3 . 1 . . . . 154 Leu CB . 18202 1 780 . 1 1 158 158 LEU CG C 13 27.165 0.3 . 1 . . . . 154 Leu CG . 18202 1 781 . 1 1 158 158 LEU CD1 C 13 21.890 0.3 . 2 . . . . 154 Leu CD1 . 18202 1 782 . 1 1 158 158 LEU CD2 C 13 20.835 0.3 . 2 . . . . 154 Leu CD2 . 18202 1 783 . 1 1 158 158 LEU N N 15 123.228 0.1 . 1 . . . . 154 Leu N . 18202 1 784 . 1 1 159 159 LYS H H 1 8.057 0.02 . 1 . . . . 155 Lys H . 18202 1 785 . 1 1 159 159 LYS C C 13 175.968 0.3 . 1 . . . . 155 Lys C . 18202 1 786 . 1 1 159 159 LYS CA C 13 55.475 0.3 . 1 . . . . 155 Lys CA . 18202 1 787 . 1 1 159 159 LYS CB C 13 32.967 0.3 . 1 . . . . 155 Lys CB . 18202 1 788 . 1 1 159 159 LYS CG C 13 24.000 0.3 . 1 . . . . 155 Lys CG . 18202 1 789 . 1 1 159 159 LYS CE C 13 42.009 0.3 . 1 . . . . 155 Lys CE . 18202 1 790 . 1 1 159 159 LYS N N 15 120.203 0.1 . 1 . . . . 155 Lys N . 18202 1 791 . 1 1 160 160 VAL H H 1 8.049 0.02 . 1 . . . . 156 Val H . 18202 1 792 . 1 1 160 160 VAL C C 13 174.612 0.3 . 1 . . . . 156 Val C . 18202 1 793 . 1 1 160 160 VAL CA C 13 59.745 0.3 . 1 . . . . 156 Val CA . 18202 1 794 . 1 1 160 160 VAL CB C 13 32.114 0.3 . 1 . . . . 156 Val CB . 18202 1 795 . 1 1 160 160 VAL N N 15 122.325 0.1 . 1 . . . . 156 Val N . 18202 1 796 . 1 1 161 161 PRO C C 13 176.894 0.3 . 1 . . . . 157 Pro C . 18202 1 797 . 1 1 161 161 PRO CA C 13 63.350 0.3 . 1 . . . . 157 Pro CA . 18202 1 798 . 1 1 161 161 PRO CB C 13 32.157 0.3 . 1 . . . . 157 Pro CB . 18202 1 799 . 1 1 161 161 PRO CD C 13 50.901 0.3 . 1 . . . . 157 Pro CD . 18202 1 800 . 1 1 162 162 SER H H 1 8.404 0.02 . 1 . . . . 158 Ser H . 18202 1 801 . 1 1 162 162 SER C C 13 175.258 0.3 . 1 . . . . 158 Ser C . 18202 1 802 . 1 1 162 162 SER CA C 13 58.528 0.3 . 1 . . . . 158 Ser CA . 18202 1 803 . 1 1 162 162 SER CB C 13 63.846 0.3 . 1 . . . . 158 Ser CB . 18202 1 804 . 1 1 162 162 SER N N 15 116.381 0.1 . 1 . . . . 158 Ser N . 18202 1 805 . 1 1 163 163 GLY H H 1 8.448 0.02 . 1 . . . . 159 Gly H . 18202 1 806 . 1 1 163 163 GLY C C 13 173.944 0.3 . 1 . . . . 159 Gly C . 18202 1 807 . 1 1 163 163 GLY CA C 13 45.402 0.3 . 1 . . . . 159 Gly CA . 18202 1 808 . 1 1 163 163 GLY N N 15 111.006 0.1 . 1 . . . . 159 Gly N . 18202 1 809 . 1 1 164 164 GLN H H 1 8.168 0.02 . 1 . . . . 160 Gln H . 18202 1 810 . 1 1 164 164 GLN C C 13 174.892 0.3 . 1 . . . . 160 Gln C . 18202 1 811 . 1 1 164 164 GLN CA C 13 55.723 0.3 . 1 . . . . 160 Gln CA . 18202 1 812 . 1 1 164 164 GLN CB C 13 29.501 0.3 . 1 . . . . 160 Gln CB . 18202 1 813 . 1 1 164 164 GLN CG C 13 33.946 0.3 . 1 . . . . 160 Gln CG . 18202 1 814 . 1 1 164 164 GLN N N 15 119.881 0.1 . 1 . . . . 160 Gln N . 18202 1 815 . 1 1 165 165 ASN H H 1 8.051 0.02 . 1 . . . . 161 Asn H . 18202 1 816 . 1 1 165 165 ASN C C 13 173.729 0.3 . 1 . . . . 161 Asn C . 18202 1 817 . 1 1 165 165 ASN CA C 13 53.301 0.3 . 1 . . . . 161 Asn CA . 18202 1 818 . 1 1 165 165 ASN CB C 13 38.995 0.3 . 1 . . . . 161 Asn CB . 18202 1 819 . 1 1 165 165 ASN N N 15 125.425 0.1 . 1 . . . . 161 Asn N . 18202 1 820 . 1 1 166 166 ALA H H 1 7.828 0.02 . 1 . . . . 162 Ala H . 18202 1 821 . 1 1 166 166 ALA C C 13 182.365 0.3 . 1 . . . . 162 Ala C . 18202 1 822 . 1 1 166 166 ALA CA C 13 53.580 0.3 . 1 . . . . 162 Ala CA . 18202 1 823 . 1 1 166 166 ALA CB C 13 19.804 0.3 . 1 . . . . 162 Ala CB . 18202 1 824 . 1 1 166 166 ALA N N 15 129.638 0.1 . 1 . . . . 162 Ala N . 18202 1 stop_ save_