data_15712 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15712 _Entry.Title ; Backbone chemical shift assignements for monomeric apoSOD1 - variant A4V ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-04-03 _Entry.Accession_date 2008-04-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kaare Teilum . . . 15712 2 Mikael Akke . . . 15712 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15712 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 401 15712 '15N chemical shifts' 132 15712 '1H chemical shifts' 132 15712 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 . . 2009-11-05 2008-04-03 update BMRB 'complete entry citation' 15712 1 . . 2009-10-01 2008-04-03 original author 'original release' 15712 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15711 'SOD1, wild type' 15712 BMRB 15713 'SOD1, mutant G85R' 15712 BMRB 15714 'SOD1, mutant D90A' 15712 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15712 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19828437 _Citation.Full_citation . _Citation.Title 'Transient structural distortion of metal-free Cu/Zn superoxide dismutase triggers aberrant oligomerization.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 106 _Citation.Journal_issue 43 _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 18273 _Citation.Page_last 18278 _Citation.Year 2009 _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 Kaare Teilum . . . 15712 1 2 Melanie Smith . H. . 15712 1 3 Eike Schulz . . . 15712 1 4 Lea Christensen . C. . 15712 1 5 Gleb Solomentsev . . . 15712 1 6 Mikael Oliveberg . . . 15712 1 7 Mikael Akke . . . 15712 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15712 _Assembly.ID 1 _Assembly.Name SOD1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _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 chain 1 $SOD1 A . yes native no no . . . 15712 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 57 57 SG . 1 . 1 CYS 146 146 SG . . . . . . . . . . 15712 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SOD1 _Entity.Sf_category entity _Entity.Sf_framecode SOD1 _Entity.Entry_ID 15712 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SOD1 _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 ; ATKVVAVLKGDGPVQGIINF EQKESNGPVKVWGSIKGLTE GLHGFHVHEEEDNTAGCTSA GPHFNPLSRKHGGPKDEERH VGDLGNVTADKDGVADVSIE DSVISLSGDHAIIGRTLVVH EKADDLGKGGNEESTKTGNA GSRLACGVIGIAQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation C6A,C111A,F50E,G61E,A4V _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15711 . SOD1 . . . . . 100.00 153 99.35 99.35 2.10e-102 . . . . 15712 1 2 no BMRB 15713 . SOD1 . . . . . 100.00 153 98.69 98.69 2.18e-101 . . . . 15712 1 3 no BMRB 15714 . SOD1 . . . . . 100.00 153 98.69 98.69 2.06e-101 . . . . 15712 1 4 no BMRB 18509 . Superoxide_dismutase_C6A-C111S_thermostable_mutant . . . . . 100.00 153 97.39 98.04 1.37e-99 . . . . 15712 1 5 no BMRB 18708 . SUPEROXIDE_DISMUTASE_CU-ZN . . . . . 100.00 153 97.39 98.04 1.37e-99 . . . . 15712 1 6 no BMRB 18968 . SOD1 . . . . . 100.00 153 99.35 99.35 2.10e-102 . . . . 15712 1 7 no BMRB 26570 . SOD1 . . . . . 100.00 153 97.39 98.04 1.37e-99 . . . . 15712 1 8 no BMRB 4202 . "Superoxide Dismutase" . . . . . 100.00 153 98.04 99.35 1.25e-101 . . . . 15712 1 9 no PDB 1BA9 . "The Solution Structure Of Reduced Monomeric Superoxide Dismutase, Nmr, 36 Structures" . . . . . 99.35 153 98.03 99.34 6.08e-101 . . . . 15712 1 10 no PDB 1DSW . "The Solution Structure Of A Monomeric, Reduced Form Of Human Copper, Zinc Superoxide Dismutase Bearing The Same Charge As The N" . . . . . 99.35 153 97.37 98.03 2.09e-99 . . . . 15712 1 11 no PDB 1KMG . "The Solution Structure Of Monomeric Copper-Free Superoxide Dismutase" . . . . . 100.00 153 98.04 99.35 1.25e-101 . . . . 15712 1 12 no PDB 1L3N . "The Solution Structure Of Reduced Dimeric Copper Zinc Sod: The Structural Effects Of Dimerization" . . . . . 100.00 153 97.39 98.04 1.37e-99 . . . . 15712 1 13 no PDB 1MFM . "Monomeric Human Sod Mutant F50eG51EE133Q AT ATOMIC Resolution" . . . . . 100.00 153 98.04 99.35 1.25e-101 . . . . 15712 1 14 no PDB 1N18 . "Thermostable Mutant Of Human Superoxide Dismutase, C6a, C111s" . . . . . 100.00 154 97.39 98.04 1.11e-99 . . . . 15712 1 15 no PDB 1N19 . "Structure Of The Hsod A4v Mutant" . . . . . 100.00 154 98.04 98.69 3.31e-100 . . . . 15712 1 16 no PDB 1RK7 . "Solution Structure Of Apo Cu,Zn Superoxide Dismutase: Role Of Metal Ions In Protein Folding" . . . . . 100.00 153 98.04 99.35 1.25e-101 . . . . 15712 1 17 no PDB 1SOS . "Atomic Structures Of Wild-type And Thermostable Mutant Recombinant Human Cu, Zn Superoxide Dismutase" . . . . . 100.00 154 97.39 98.04 1.41e-99 . . . . 15712 1 18 no PDB 1UXM . "A4v Mutant Of Human Sod1" . . . . . 100.00 153 97.39 97.39 2.81e-99 . . . . 15712 1 19 no PDB 2AF2 . "Solution Structure Of Disulfide Reduced And Copper Depleted Human Superoxide Dismutase" . . . . . 100.00 153 97.39 98.04 1.37e-99 . . . . 15712 1 20 no PDB 2GBT . "C6aC111A CUZN SUPEROXIDE DISMUTASE" . . . . . 100.00 153 98.04 98.04 4.20e-100 . . . . 15712 1 21 no PDB 2LU5 . "Structure And Chemical Shifts Of Cu(I),Zn(Ii) Superoxide Dismutase By Solid-State Nmr" . . . . . 100.00 153 97.39 98.04 1.37e-99 . . . . 15712 1 22 no PDB 2XJK . "Monomeric Human Cu,Zn Superoxide Dismutase" . . . . . 100.00 153 99.35 99.35 2.10e-102 . . . . 15712 1 23 no PDB 2XJL . "Monomeric Human Cu,Zn Superoxide Dismutase Without Cu Ligands" . . . . . 100.00 153 97.39 97.39 1.40e-99 . . . . 15712 1 24 no PDB 3GZQ . "Human Sod1 A4v Metal-Free Variant" . . . . . 100.00 154 97.39 97.39 2.91e-99 . . . . 15712 1 25 no PDB 4BCY . "Monomeric Human Cu,zn Superoxide Dismutase, Mutation H43f" . . . . . 100.00 153 98.69 98.69 2.89e-101 . . . . 15712 1 26 no GB AAA72747 . "CuZn superoxide dismutase [synthetic construct]" . . . . . 100.00 154 97.39 98.04 1.11e-99 . . . . 15712 1 27 no GB AAA80237 . "HSOD-GlyProGly-A+, partial [synthetic construct]" . . . . . 100.00 171 97.39 98.04 4.28e-99 . . . . 15712 1 28 no GB AAB27818 . "Cu,Zn superoxide dismutase, SOD=SOD1 gene product {A to V single-site mutation} [human, Peptide Mutant, 153 aa]" . . . . . 100.00 153 97.39 97.39 2.81e-99 . . . . 15712 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 15712 1 2 . THR . 15712 1 3 . LYS . 15712 1 4 . VAL . 15712 1 5 . VAL . 15712 1 6 . ALA . 15712 1 7 . VAL . 15712 1 8 . LEU . 15712 1 9 . LYS . 15712 1 10 . GLY . 15712 1 11 . ASP . 15712 1 12 . GLY . 15712 1 13 . PRO . 15712 1 14 . VAL . 15712 1 15 . GLN . 15712 1 16 . GLY . 15712 1 17 . ILE . 15712 1 18 . ILE . 15712 1 19 . ASN . 15712 1 20 . PHE . 15712 1 21 . GLU . 15712 1 22 . GLN . 15712 1 23 . LYS . 15712 1 24 . GLU . 15712 1 25 . SER . 15712 1 26 . ASN . 15712 1 27 . GLY . 15712 1 28 . PRO . 15712 1 29 . VAL . 15712 1 30 . LYS . 15712 1 31 . VAL . 15712 1 32 . TRP . 15712 1 33 . GLY . 15712 1 34 . SER . 15712 1 35 . ILE . 15712 1 36 . LYS . 15712 1 37 . GLY . 15712 1 38 . LEU . 15712 1 39 . THR . 15712 1 40 . GLU . 15712 1 41 . GLY . 15712 1 42 . LEU . 15712 1 43 . HIS . 15712 1 44 . GLY . 15712 1 45 . PHE . 15712 1 46 . HIS . 15712 1 47 . VAL . 15712 1 48 . HIS . 15712 1 49 . GLU . 15712 1 50 . GLU . 15712 1 51 . GLU . 15712 1 52 . ASP . 15712 1 53 . ASN . 15712 1 54 . THR . 15712 1 55 . ALA . 15712 1 56 . GLY . 15712 1 57 . CYS . 15712 1 58 . THR . 15712 1 59 . SER . 15712 1 60 . ALA . 15712 1 61 . GLY . 15712 1 62 . PRO . 15712 1 63 . HIS . 15712 1 64 . PHE . 15712 1 65 . ASN . 15712 1 66 . PRO . 15712 1 67 . LEU . 15712 1 68 . SER . 15712 1 69 . ARG . 15712 1 70 . LYS . 15712 1 71 . HIS . 15712 1 72 . GLY . 15712 1 73 . GLY . 15712 1 74 . PRO . 15712 1 75 . LYS . 15712 1 76 . ASP . 15712 1 77 . GLU . 15712 1 78 . GLU . 15712 1 79 . ARG . 15712 1 80 . HIS . 15712 1 81 . VAL . 15712 1 82 . GLY . 15712 1 83 . ASP . 15712 1 84 . LEU . 15712 1 85 . GLY . 15712 1 86 . ASN . 15712 1 87 . VAL . 15712 1 88 . THR . 15712 1 89 . ALA . 15712 1 90 . ASP . 15712 1 91 . LYS . 15712 1 92 . ASP . 15712 1 93 . GLY . 15712 1 94 . VAL . 15712 1 95 . ALA . 15712 1 96 . ASP . 15712 1 97 . VAL . 15712 1 98 . SER . 15712 1 99 . ILE . 15712 1 100 . GLU . 15712 1 101 . ASP . 15712 1 102 . SER . 15712 1 103 . VAL . 15712 1 104 . ILE . 15712 1 105 . SER . 15712 1 106 . LEU . 15712 1 107 . SER . 15712 1 108 . GLY . 15712 1 109 . ASP . 15712 1 110 . HIS . 15712 1 111 . ALA . 15712 1 112 . ILE . 15712 1 113 . ILE . 15712 1 114 . GLY . 15712 1 115 . ARG . 15712 1 116 . THR . 15712 1 117 . LEU . 15712 1 118 . VAL . 15712 1 119 . VAL . 15712 1 120 . HIS . 15712 1 121 . GLU . 15712 1 122 . LYS . 15712 1 123 . ALA . 15712 1 124 . ASP . 15712 1 125 . ASP . 15712 1 126 . LEU . 15712 1 127 . GLY . 15712 1 128 . LYS . 15712 1 129 . GLY . 15712 1 130 . GLY . 15712 1 131 . ASN . 15712 1 132 . GLU . 15712 1 133 . GLU . 15712 1 134 . SER . 15712 1 135 . THR . 15712 1 136 . LYS . 15712 1 137 . THR . 15712 1 138 . GLY . 15712 1 139 . ASN . 15712 1 140 . ALA . 15712 1 141 . GLY . 15712 1 142 . SER . 15712 1 143 . ARG . 15712 1 144 . LEU . 15712 1 145 . ALA . 15712 1 146 . CYS . 15712 1 147 . GLY . 15712 1 148 . VAL . 15712 1 149 . ILE . 15712 1 150 . GLY . 15712 1 151 . ILE . 15712 1 152 . ALA . 15712 1 153 . GLN . 15712 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 15712 1 . THR 2 2 15712 1 . LYS 3 3 15712 1 . VAL 4 4 15712 1 . VAL 5 5 15712 1 . ALA 6 6 15712 1 . VAL 7 7 15712 1 . LEU 8 8 15712 1 . LYS 9 9 15712 1 . GLY 10 10 15712 1 . ASP 11 11 15712 1 . GLY 12 12 15712 1 . PRO 13 13 15712 1 . VAL 14 14 15712 1 . GLN 15 15 15712 1 . GLY 16 16 15712 1 . ILE 17 17 15712 1 . ILE 18 18 15712 1 . ASN 19 19 15712 1 . PHE 20 20 15712 1 . GLU 21 21 15712 1 . GLN 22 22 15712 1 . LYS 23 23 15712 1 . GLU 24 24 15712 1 . SER 25 25 15712 1 . ASN 26 26 15712 1 . GLY 27 27 15712 1 . PRO 28 28 15712 1 . VAL 29 29 15712 1 . LYS 30 30 15712 1 . VAL 31 31 15712 1 . TRP 32 32 15712 1 . GLY 33 33 15712 1 . SER 34 34 15712 1 . ILE 35 35 15712 1 . LYS 36 36 15712 1 . GLY 37 37 15712 1 . LEU 38 38 15712 1 . THR 39 39 15712 1 . GLU 40 40 15712 1 . GLY 41 41 15712 1 . LEU 42 42 15712 1 . HIS 43 43 15712 1 . GLY 44 44 15712 1 . PHE 45 45 15712 1 . HIS 46 46 15712 1 . VAL 47 47 15712 1 . HIS 48 48 15712 1 . GLU 49 49 15712 1 . GLU 50 50 15712 1 . GLU 51 51 15712 1 . ASP 52 52 15712 1 . ASN 53 53 15712 1 . THR 54 54 15712 1 . ALA 55 55 15712 1 . GLY 56 56 15712 1 . CYS 57 57 15712 1 . THR 58 58 15712 1 . SER 59 59 15712 1 . ALA 60 60 15712 1 . GLY 61 61 15712 1 . PRO 62 62 15712 1 . HIS 63 63 15712 1 . PHE 64 64 15712 1 . ASN 65 65 15712 1 . PRO 66 66 15712 1 . LEU 67 67 15712 1 . SER 68 68 15712 1 . ARG 69 69 15712 1 . LYS 70 70 15712 1 . HIS 71 71 15712 1 . GLY 72 72 15712 1 . GLY 73 73 15712 1 . PRO 74 74 15712 1 . LYS 75 75 15712 1 . ASP 76 76 15712 1 . GLU 77 77 15712 1 . GLU 78 78 15712 1 . ARG 79 79 15712 1 . HIS 80 80 15712 1 . VAL 81 81 15712 1 . GLY 82 82 15712 1 . ASP 83 83 15712 1 . LEU 84 84 15712 1 . GLY 85 85 15712 1 . ASN 86 86 15712 1 . VAL 87 87 15712 1 . THR 88 88 15712 1 . ALA 89 89 15712 1 . ASP 90 90 15712 1 . LYS 91 91 15712 1 . ASP 92 92 15712 1 . GLY 93 93 15712 1 . VAL 94 94 15712 1 . ALA 95 95 15712 1 . ASP 96 96 15712 1 . VAL 97 97 15712 1 . SER 98 98 15712 1 . ILE 99 99 15712 1 . GLU 100 100 15712 1 . ASP 101 101 15712 1 . SER 102 102 15712 1 . VAL 103 103 15712 1 . ILE 104 104 15712 1 . SER 105 105 15712 1 . LEU 106 106 15712 1 . SER 107 107 15712 1 . GLY 108 108 15712 1 . ASP 109 109 15712 1 . HIS 110 110 15712 1 . ALA 111 111 15712 1 . ILE 112 112 15712 1 . ILE 113 113 15712 1 . GLY 114 114 15712 1 . ARG 115 115 15712 1 . THR 116 116 15712 1 . LEU 117 117 15712 1 . VAL 118 118 15712 1 . VAL 119 119 15712 1 . HIS 120 120 15712 1 . GLU 121 121 15712 1 . LYS 122 122 15712 1 . ALA 123 123 15712 1 . ASP 124 124 15712 1 . ASP 125 125 15712 1 . LEU 126 126 15712 1 . GLY 127 127 15712 1 . LYS 128 128 15712 1 . GLY 129 129 15712 1 . GLY 130 130 15712 1 . ASN 131 131 15712 1 . GLU 132 132 15712 1 . GLU 133 133 15712 1 . SER 134 134 15712 1 . THR 135 135 15712 1 . LYS 136 136 15712 1 . THR 137 137 15712 1 . GLY 138 138 15712 1 . ASN 139 139 15712 1 . ALA 140 140 15712 1 . GLY 141 141 15712 1 . SER 142 142 15712 1 . ARG 143 143 15712 1 . LEU 144 144 15712 1 . ALA 145 145 15712 1 . CYS 146 146 15712 1 . GLY 147 147 15712 1 . VAL 148 148 15712 1 . ILE 149 149 15712 1 . GLY 150 150 15712 1 . ILE 151 151 15712 1 . ALA 152 152 15712 1 . GLN 153 153 15712 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15712 _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 $SOD1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15712 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 15712 _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 $SOD1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . N/A . . . . . . 15712 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15712 _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 SOD1 '[U-100% 13C; U-100% 15N]' . . 1 $SOD1 . . 1 . . mM . . . . 15712 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 15712 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 15712 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15712 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 15712 _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' 0.01 . M 15712 1 pH 6.3 . pH 15712 1 pressure 1 . atm 15712 1 temperature 298 . K 15712 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15712 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15712 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15712 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15712 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15712 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15712 2 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 15712 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15712 _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 Varian INOVA . 600 . . . 15712 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 15712 _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 . . . . . . . . . . . . . . . . 15712 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15712 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15712 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15712 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15712 1 6 '3D (HCA)CO(CA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15712 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 15712 _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 . . . . . . . . . 15712 1 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . . . . . 15712 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 15712 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 15712 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15712 1 2 '3D HNCO' . . . 15712 1 3 '3D HNCA' . . . 15712 1 4 '3D HNCACB' . . . 15712 1 5 '3D CBCA(CO)NH' . . . 15712 1 6 '3D (HCA)CO(CA)NH' . . . 15712 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 2 2 THR C C 13 173.017 0.030 . 1 . . . . 2 T C . 15712 1 2 . 1 1 2 2 THR CA C 13 62.569 0.033 . 1 . . . . 2 T CA . 15712 1 3 . 1 1 3 3 LYS H H 1 8.605 0.030 . 1 . . . . 3 K H . 15712 1 4 . 1 1 3 3 LYS C C 13 175.165 0.007 . 1 . . . . 3 K C . 15712 1 5 . 1 1 3 3 LYS CA C 13 55.705 0.023 . 1 . . . . 3 K CA . 15712 1 6 . 1 1 3 3 LYS CB C 13 35.011 0.007 . 1 . . . . 3 K CB . 15712 1 7 . 1 1 3 3 LYS N N 15 126.661 0.019 . 1 . . . . 3 K N . 15712 1 8 . 1 1 4 4 VAL H H 1 8.753 0.001 . 1 . . . . 4 V H . 15712 1 9 . 1 1 4 4 VAL C C 13 174.292 0.015 . 1 . . . . 4 V C . 15712 1 10 . 1 1 4 4 VAL CA C 13 60.626 0.030 . 1 . . . . 4 V CA . 15712 1 11 . 1 1 4 4 VAL N N 15 121.286 0.012 . 1 . . . . 4 V N . 15712 1 12 . 1 1 5 5 VAL H H 1 8.953 0.002 . 1 . . . . 5 V H . 15712 1 13 . 1 1 5 5 VAL C C 13 174.638 0.011 . 1 . . . . 5 V C . 15712 1 14 . 1 1 5 5 VAL CA C 13 59.754 0.014 . 1 . . . . 5 V CA . 15712 1 15 . 1 1 5 5 VAL CB C 13 37.250 0.030 . 1 . . . . 5 V CB . 15712 1 16 . 1 1 5 5 VAL N N 15 121.228 0.017 . 1 . . . . 5 V N . 15712 1 17 . 1 1 6 6 ALA H H 1 9.410 0.002 . 1 . . . . 6 A H . 15712 1 18 . 1 1 6 6 ALA C C 13 174.750 0.001 . 1 . . . . 6 A C . 15712 1 19 . 1 1 6 6 ALA CA C 13 51.063 0.031 . 1 . . . . 6 A CA . 15712 1 20 . 1 1 6 6 ALA CB C 13 23.513 0.030 . 1 . . . . 6 A CB . 15712 1 21 . 1 1 6 6 ALA N N 15 126.431 0.015 . 1 . . . . 6 A N . 15712 1 22 . 1 1 7 7 VAL H H 1 9.161 0.001 . 1 . . . . 7 V H . 15712 1 23 . 1 1 7 7 VAL C C 13 175.726 0.011 . 1 . . . . 7 V C . 15712 1 24 . 1 1 7 7 VAL CA C 13 62.010 0.094 . 1 . . . . 7 V CA . 15712 1 25 . 1 1 7 7 VAL CB C 13 31.742 0.018 . 1 . . . . 7 V CB . 15712 1 26 . 1 1 7 7 VAL N N 15 125.393 0.010 . 1 . . . . 7 V N . 15712 1 27 . 1 1 8 8 LEU H H 1 8.713 0.003 . 1 . . . . 8 L H . 15712 1 28 . 1 1 8 8 LEU C C 13 176.014 0.030 . 1 . . . . 8 L C . 15712 1 29 . 1 1 8 8 LEU CA C 13 54.161 0.015 . 1 . . . . 8 L CA . 15712 1 30 . 1 1 8 8 LEU CB C 13 43.304 0.047 . 1 . . . . 8 L CB . 15712 1 31 . 1 1 8 8 LEU N N 15 126.381 0.049 . 1 . . . . 8 L N . 15712 1 32 . 1 1 9 9 LYS H H 1 8.316 0.003 . 1 . . . . 9 K H . 15712 1 33 . 1 1 9 9 LYS C C 13 175.349 0.011 . 1 . . . . 9 K C . 15712 1 34 . 1 1 9 9 LYS CA C 13 55.331 0.011 . 1 . . . . 9 K CA . 15712 1 35 . 1 1 9 9 LYS CB C 13 36.522 0.035 . 1 . . . . 9 K CB . 15712 1 36 . 1 1 9 9 LYS N N 15 121.184 0.031 . 1 . . . . 9 K N . 15712 1 37 . 1 1 10 10 GLY H H 1 8.590 0.001 . 1 . . . . 10 G H . 15712 1 38 . 1 1 10 10 GLY C C 13 172.556 0.022 . 1 . . . . 10 G C . 15712 1 39 . 1 1 10 10 GLY CA C 13 45.484 0.126 . 1 . . . . 10 G CA . 15712 1 40 . 1 1 10 10 GLY N N 15 111.990 0.009 . 1 . . . . 10 G N . 15712 1 41 . 1 1 11 11 ASP H H 1 8.746 0.001 . 1 . . . . 11 D H . 15712 1 42 . 1 1 11 11 ASP C C 13 176.879 0.018 . 1 . . . . 11 D C . 15712 1 43 . 1 1 11 11 ASP CA C 13 54.734 0.018 . 1 . . . . 11 D CA . 15712 1 44 . 1 1 11 11 ASP CB C 13 41.079 0.004 . 1 . . . . 11 D CB . 15712 1 45 . 1 1 11 11 ASP N N 15 121.224 0.025 . 1 . . . . 11 D N . 15712 1 46 . 1 1 12 12 GLY H H 1 8.208 0.001 . 1 . . . . 12 G H . 15712 1 47 . 1 1 12 12 GLY C C 13 173.503 0.030 . 1 . . . . 12 G C . 15712 1 48 . 1 1 12 12 GLY CA C 13 44.615 0.072 . 1 . . . . 12 G CA . 15712 1 49 . 1 1 12 12 GLY N N 15 110.524 0.008 . 1 . . . . 12 G N . 15712 1 50 . 1 1 13 13 PRO C C 13 176.531 0.030 . 1 . . . . 13 P C . 15712 1 51 . 1 1 13 13 PRO CA C 13 63.470 0.030 . 1 . . . . 13 P CA . 15712 1 52 . 1 1 13 13 PRO CB C 13 32.429 0.030 . 1 . . . . 13 P CB . 15712 1 53 . 1 1 14 14 VAL H H 1 7.403 0.001 . 1 . . . . 14 V H . 15712 1 54 . 1 1 14 14 VAL C C 13 175.946 0.010 . 1 . . . . 14 V C . 15712 1 55 . 1 1 14 14 VAL CA C 13 62.986 0.042 . 1 . . . . 14 V CA . 15712 1 56 . 1 1 14 14 VAL CB C 13 30.879 0.030 . 1 . . . . 14 V CB . 15712 1 57 . 1 1 14 14 VAL N N 15 120.876 0.035 . 1 . . . . 14 V N . 15712 1 58 . 1 1 15 15 GLN H H 1 8.070 0.003 . 1 . . . . 15 Q H . 15712 1 59 . 1 1 15 15 GLN C C 13 174.262 0.006 . 1 . . . . 15 Q C . 15712 1 60 . 1 1 15 15 GLN CA C 13 54.255 0.037 . 1 . . . . 15 Q CA . 15712 1 61 . 1 1 15 15 GLN CB C 13 32.443 0.011 . 1 . . . . 15 Q CB . 15712 1 62 . 1 1 15 15 GLN N N 15 123.597 0.007 . 1 . . . . 15 Q N . 15712 1 63 . 1 1 16 16 GLY H H 1 8.299 0.002 . 1 . . . . 16 G H . 15712 1 64 . 1 1 16 16 GLY C C 13 170.837 0.030 . 1 . . . . 16 G C . 15712 1 65 . 1 1 16 16 GLY CA C 13 46.837 0.087 . 1 . . . . 16 G CA . 15712 1 66 . 1 1 16 16 GLY N N 15 107.976 0.017 . 1 . . . . 16 G N . 15712 1 67 . 1 1 17 17 ILE H H 1 8.021 0.001 . 1 . . . . 17 I H . 15712 1 68 . 1 1 17 17 ILE C C 13 174.044 0.006 . 1 . . . . 17 I C . 15712 1 69 . 1 1 17 17 ILE CA C 13 61.128 0.018 . 1 . . . . 17 I CA . 15712 1 70 . 1 1 17 17 ILE CB C 13 40.683 0.018 . 1 . . . . 17 I CB . 15712 1 71 . 1 1 17 17 ILE N N 15 120.799 0.015 . 1 . . . . 17 I N . 15712 1 72 . 1 1 18 18 ILE H H 1 8.788 0.003 . 1 . . . . 18 I H . 15712 1 73 . 1 1 18 18 ILE C C 13 172.695 0.012 . 1 . . . . 18 I C . 15712 1 74 . 1 1 18 18 ILE CA C 13 56.832 0.014 . 1 . . . . 18 I CA . 15712 1 75 . 1 1 18 18 ILE CB C 13 37.635 0.030 . 1 . . . . 18 I CB . 15712 1 76 . 1 1 18 18 ILE N N 15 126.703 0.013 . 1 . . . . 18 I N . 15712 1 77 . 1 1 19 19 ASN H H 1 8.759 0.001 . 1 . . . . 19 N H . 15712 1 78 . 1 1 19 19 ASN C C 13 172.589 0.002 . 1 . . . . 19 N C . 15712 1 79 . 1 1 19 19 ASN CA C 13 52.367 0.033 . 1 . . . . 19 N CA . 15712 1 80 . 1 1 19 19 ASN CB C 13 40.578 0.057 . 1 . . . . 19 N CB . 15712 1 81 . 1 1 19 19 ASN N N 15 124.622 0.020 . 1 . . . . 19 N N . 15712 1 82 . 1 1 20 20 PHE H H 1 8.478 0.002 . 1 . . . . 20 F H . 15712 1 83 . 1 1 20 20 PHE C C 13 175.605 0.002 . 1 . . . . 20 F C . 15712 1 84 . 1 1 20 20 PHE CA C 13 55.680 0.021 . 1 . . . . 20 F CA . 15712 1 85 . 1 1 20 20 PHE CB C 13 42.209 0.040 . 1 . . . . 20 F CB . 15712 1 86 . 1 1 20 20 PHE N N 15 115.907 0.009 . 1 . . . . 20 F N . 15712 1 87 . 1 1 21 21 GLU H H 1 9.531 0.001 . 1 . . . . 21 E H . 15712 1 88 . 1 1 21 21 GLU C C 13 173.782 0.008 . 1 . . . . 21 E C . 15712 1 89 . 1 1 21 21 GLU CA C 13 55.617 0.016 . 1 . . . . 21 E CA . 15712 1 90 . 1 1 21 21 GLU CB C 13 34.969 0.036 . 1 . . . . 21 E CB . 15712 1 91 . 1 1 21 21 GLU N N 15 121.689 0.015 . 1 . . . . 21 E N . 15712 1 92 . 1 1 22 22 GLN H H 1 9.172 0.002 . 1 . . . . 22 Q H . 15712 1 93 . 1 1 22 22 GLN C C 13 174.421 0.022 . 1 . . . . 22 Q C . 15712 1 94 . 1 1 22 22 GLN CA C 13 54.803 0.005 . 1 . . . . 22 Q CA . 15712 1 95 . 1 1 22 22 GLN CB C 13 32.276 0.019 . 1 . . . . 22 Q CB . 15712 1 96 . 1 1 22 22 GLN N N 15 128.986 0.024 . 1 . . . . 22 Q N . 15712 1 97 . 1 1 23 23 LYS H H 1 9.126 0.002 . 1 . . . . 23 K H . 15712 1 98 . 1 1 23 23 LYS C C 13 176.359 0.012 . 1 . . . . 23 K C . 15712 1 99 . 1 1 23 23 LYS CA C 13 59.224 0.018 . 1 . . . . 23 K CA . 15712 1 100 . 1 1 23 23 LYS CB C 13 33.230 0.062 . 1 . . . . 23 K CB . 15712 1 101 . 1 1 23 23 LYS N N 15 129.020 0.014 . 1 . . . . 23 K N . 15712 1 102 . 1 1 24 24 GLU H H 1 8.115 0.002 . 1 . . . . 24 E H . 15712 1 103 . 1 1 24 24 GLU C C 13 177.190 0.010 . 1 . . . . 24 E C . 15712 1 104 . 1 1 24 24 GLU CA C 13 54.537 0.024 . 1 . . . . 24 E CA . 15712 1 105 . 1 1 24 24 GLU CB C 13 32.210 0.009 . 1 . . . . 24 E CB . 15712 1 106 . 1 1 24 24 GLU N N 15 116.050 0.017 . 1 . . . . 24 E N . 15712 1 107 . 1 1 25 25 SER H H 1 8.833 0.002 . 1 . . . . 25 S H . 15712 1 108 . 1 1 25 25 SER C C 13 174.653 0.005 . 1 . . . . 25 S C . 15712 1 109 . 1 1 25 25 SER CA C 13 61.100 0.056 . 1 . . . . 25 S CA . 15712 1 110 . 1 1 25 25 SER CB C 13 62.744 0.032 . 1 . . . . 25 S CB . 15712 1 111 . 1 1 25 25 SER N N 15 118.530 0.023 . 1 . . . . 25 S N . 15712 1 112 . 1 1 26 26 ASN H H 1 8.412 0.001 . 1 . . . . 26 N H . 15712 1 113 . 1 1 26 26 ASN C C 13 175.089 0.012 . 1 . . . . 26 N C . 15712 1 114 . 1 1 26 26 ASN CA C 13 53.131 0.028 . 1 . . . . 26 N CA . 15712 1 115 . 1 1 26 26 ASN CB C 13 38.231 0.007 . 1 . . . . 26 N CB . 15712 1 116 . 1 1 26 26 ASN N N 15 117.234 0.039 . 1 . . . . 26 N N . 15712 1 117 . 1 1 27 27 GLY H H 1 7.927 0.001 . 1 . . . . 27 G H . 15712 1 118 . 1 1 27 27 GLY C C 13 171.894 0.030 . 1 . . . . 27 G C . 15712 1 119 . 1 1 27 27 GLY CA C 13 44.668 0.063 . 1 . . . . 27 G CA . 15712 1 120 . 1 1 27 27 GLY N N 15 108.072 0.010 . 1 . . . . 27 G N . 15712 1 121 . 1 1 28 28 PRO C C 13 176.224 0.030 . 1 . . . . 28 P C . 15712 1 122 . 1 1 28 28 PRO CA C 13 63.001 0.011 . 1 . . . . 28 P CA . 15712 1 123 . 1 1 28 28 PRO CB C 13 32.863 0.030 . 1 . . . . 28 P CB . 15712 1 124 . 1 1 29 29 VAL H H 1 8.910 0.002 . 1 . . . . 29 V H . 15712 1 125 . 1 1 29 29 VAL C C 13 175.139 0.012 . 1 . . . . 29 V C . 15712 1 126 . 1 1 29 29 VAL CA C 13 61.302 0.017 . 1 . . . . 29 V CA . 15712 1 127 . 1 1 29 29 VAL CB C 13 33.472 0.034 . 1 . . . . 29 V CB . 15712 1 128 . 1 1 29 29 VAL N N 15 121.721 0.017 . 1 . . . . 29 V N . 15712 1 129 . 1 1 30 30 LYS H H 1 9.243 0.002 . 1 . . . . 30 K H . 15712 1 130 . 1 1 30 30 LYS C C 13 175.094 0.006 . 1 . . . . 30 K C . 15712 1 131 . 1 1 30 30 LYS CA C 13 55.756 0.011 . 1 . . . . 30 K CA . 15712 1 132 . 1 1 30 30 LYS CB C 13 34.479 0.047 . 1 . . . . 30 K CB . 15712 1 133 . 1 1 30 30 LYS N N 15 128.634 0.014 . 1 . . . . 30 K N . 15712 1 134 . 1 1 31 31 VAL H H 1 9.186 0.003 . 1 . . . . 31 V H . 15712 1 135 . 1 1 31 31 VAL C C 13 175.471 0.002 . 1 . . . . 31 V C . 15712 1 136 . 1 1 31 31 VAL CA C 13 60.412 0.025 . 1 . . . . 31 V CA . 15712 1 137 . 1 1 31 31 VAL CB C 13 33.512 0.022 . 1 . . . . 31 V CB . 15712 1 138 . 1 1 31 31 VAL N N 15 126.802 0.022 . 1 . . . . 31 V N . 15712 1 139 . 1 1 32 32 TRP H H 1 8.949 0.001 . 1 . . . . 32 W H . 15712 1 140 . 1 1 32 32 TRP C C 13 173.561 0.013 . 1 . . . . 32 W C . 15712 1 141 . 1 1 32 32 TRP CA C 13 55.935 0.017 . 1 . . . . 32 W CA . 15712 1 142 . 1 1 32 32 TRP CB C 13 32.517 0.020 . 1 . . . . 32 W CB . 15712 1 143 . 1 1 32 32 TRP N N 15 124.993 0.025 . 1 . . . . 32 W N . 15712 1 144 . 1 1 33 33 GLY H H 1 8.544 0.001 . 1 . . . . 33 G H . 15712 1 145 . 1 1 33 33 GLY C C 13 171.302 0.030 . 1 . . . . 33 G C . 15712 1 146 . 1 1 33 33 GLY CA C 13 44.855 0.083 . 1 . . . . 33 G CA . 15712 1 147 . 1 1 33 33 GLY N N 15 108.898 0.005 . 1 . . . . 33 G N . 15712 1 148 . 1 1 34 34 SER H H 1 7.879 0.001 . 1 . . . . 34 S H . 15712 1 149 . 1 1 34 34 SER C C 13 172.839 0.021 . 1 . . . . 34 S C . 15712 1 150 . 1 1 34 34 SER CA C 13 57.075 0.011 . 1 . . . . 34 S CA . 15712 1 151 . 1 1 34 34 SER CB C 13 65.370 0.005 . 1 . . . . 34 S CB . 15712 1 152 . 1 1 34 34 SER N N 15 114.308 0.007 . 1 . . . . 34 S N . 15712 1 153 . 1 1 35 35 ILE H H 1 8.663 0.001 . 1 . . . . 35 I H . 15712 1 154 . 1 1 35 35 ILE C C 13 173.174 0.011 . 1 . . . . 35 I C . 15712 1 155 . 1 1 35 35 ILE CA C 13 60.221 0.023 . 1 . . . . 35 I CA . 15712 1 156 . 1 1 35 35 ILE CB C 13 41.365 0.083 . 1 . . . . 35 I CB . 15712 1 157 . 1 1 35 35 ILE N N 15 123.897 0.019 . 1 . . . . 35 I N . 15712 1 158 . 1 1 36 36 LYS H H 1 9.029 0.001 . 1 . . . . 36 K H . 15712 1 159 . 1 1 36 36 LYS C C 13 175.555 0.018 . 1 . . . . 36 K C . 15712 1 160 . 1 1 36 36 LYS CA C 13 54.587 0.017 . 1 . . . . 36 K CA . 15712 1 161 . 1 1 36 36 LYS CB C 13 35.323 0.019 . 1 . . . . 36 K CB . 15712 1 162 . 1 1 36 36 LYS N N 15 124.269 0.038 . 1 . . . . 36 K N . 15712 1 163 . 1 1 37 37 GLY H H 1 8.304 0.004 . 1 . . . . 37 G H . 15712 1 164 . 1 1 37 37 GLY C C 13 174.695 0.015 . 1 . . . . 37 G C . 15712 1 165 . 1 1 37 37 GLY CA C 13 45.794 0.084 . 1 . . . . 37 G CA . 15712 1 166 . 1 1 37 37 GLY N N 15 106.401 0.019 . 1 . . . . 37 G N . 15712 1 167 . 1 1 38 38 LEU H H 1 8.337 0.001 . 1 . . . . 38 L H . 15712 1 168 . 1 1 38 38 LEU C C 13 176.931 0.010 . 1 . . . . 38 L C . 15712 1 169 . 1 1 38 38 LEU CA C 13 53.584 0.024 . 1 . . . . 38 L CA . 15712 1 170 . 1 1 38 38 LEU CB C 13 44.191 0.025 . 1 . . . . 38 L CB . 15712 1 171 . 1 1 38 38 LEU N N 15 120.460 0.029 . 1 . . . . 38 L N . 15712 1 172 . 1 1 39 39 THR H H 1 7.936 0.002 . 1 . . . . 39 T H . 15712 1 173 . 1 1 39 39 THR C C 13 175.737 0.030 . 1 . . . . 39 T C . 15712 1 174 . 1 1 39 39 THR CA C 13 61.237 0.009 . 1 . . . . 39 T CA . 15712 1 175 . 1 1 39 39 THR CB C 13 69.595 0.005 . 1 . . . . 39 T CB . 15712 1 176 . 1 1 39 39 THR N N 15 110.557 0.027 . 1 . . . . 39 T N . 15712 1 177 . 1 1 40 40 GLU H H 1 8.711 0.002 . 1 . . . . 40 E H . 15712 1 178 . 1 1 40 40 GLU C C 13 175.986 0.030 . 1 . . . . 40 E C . 15712 1 179 . 1 1 40 40 GLU CA C 13 57.591 0.009 . 1 . . . . 40 E CA . 15712 1 180 . 1 1 40 40 GLU CB C 13 30.560 0.065 . 1 . . . . 40 E CB . 15712 1 181 . 1 1 40 40 GLU N N 15 126.298 0.030 . 1 . . . . 40 E N . 15712 1 182 . 1 1 41 41 GLY H H 1 8.668 0.002 . 1 . . . . 41 G H . 15712 1 183 . 1 1 41 41 GLY C C 13 172.904 0.030 . 1 . . . . 41 G C . 15712 1 184 . 1 1 41 41 GLY CA C 13 43.318 0.008 . 1 . . . . 41 G CA . 15712 1 185 . 1 1 41 41 GLY N N 15 113.545 0.036 . 1 . . . . 41 G N . 15712 1 186 . 1 1 42 42 LEU H H 1 8.241 0.004 . 1 . . . . 42 L H . 15712 1 187 . 1 1 42 42 LEU C C 13 177.246 0.014 . 1 . . . . 42 L C . 15712 1 188 . 1 1 42 42 LEU CA C 13 55.169 0.030 . 1 . . . . 42 L CA . 15712 1 189 . 1 1 42 42 LEU CB C 13 44.634 0.030 . 1 . . . . 42 L CB . 15712 1 190 . 1 1 42 42 LEU N N 15 120.505 0.038 . 1 . . . . 42 L N . 15712 1 191 . 1 1 43 43 HIS H H 1 8.779 0.004 . 1 . . . . 43 H H . 15712 1 192 . 1 1 43 43 HIS C C 13 173.817 0.005 . 1 . . . . 43 H C . 15712 1 193 . 1 1 43 43 HIS CA C 13 54.667 0.017 . 1 . . . . 43 H CA . 15712 1 194 . 1 1 43 43 HIS N N 15 116.518 0.021 . 1 . . . . 43 H N . 15712 1 195 . 1 1 44 44 GLY H H 1 8.649 0.001 . 1 . . . . 44 G H . 15712 1 196 . 1 1 44 44 GLY C C 13 172.222 0.030 . 1 . . . . 44 G C . 15712 1 197 . 1 1 44 44 GLY CA C 13 46.362 0.053 . 1 . . . . 44 G CA . 15712 1 198 . 1 1 44 44 GLY N N 15 112.278 0.015 . 1 . . . . 44 G N . 15712 1 199 . 1 1 45 45 PHE H H 1 8.730 0.002 . 1 . . . . 45 F H . 15712 1 200 . 1 1 45 45 PHE C C 13 173.763 0.005 . 1 . . . . 45 F C . 15712 1 201 . 1 1 45 45 PHE CA C 13 55.120 0.045 . 1 . . . . 45 F CA . 15712 1 202 . 1 1 45 45 PHE CB C 13 41.872 0.030 . 1 . . . . 45 F CB . 15712 1 203 . 1 1 45 45 PHE N N 15 127.423 0.030 . 1 . . . . 45 F N . 15712 1 204 . 1 1 46 46 HIS H H 1 8.809 0.001 . 1 . . . . 46 H H . 15712 1 205 . 1 1 46 46 HIS C C 13 173.315 0.001 . 1 . . . . 46 H C . 15712 1 206 . 1 1 46 46 HIS CA C 13 53.547 0.015 . 1 . . . . 46 H CA . 15712 1 207 . 1 1 46 46 HIS CB C 13 35.104 0.021 . 1 . . . . 46 H CB . 15712 1 208 . 1 1 46 46 HIS N N 15 121.357 0.029 . 1 . . . . 46 H N . 15712 1 209 . 1 1 47 47 VAL H H 1 9.077 0.003 . 1 . . . . 47 V H . 15712 1 210 . 1 1 47 47 VAL C C 13 175.774 0.004 . 1 . . . . 47 V C . 15712 1 211 . 1 1 47 47 VAL CA C 13 61.423 0.023 . 1 . . . . 47 V CA . 15712 1 212 . 1 1 47 47 VAL CB C 13 32.730 0.015 . 1 . . . . 47 V CB . 15712 1 213 . 1 1 47 47 VAL N N 15 121.956 0.057 . 1 . . . . 47 V N . 15712 1 214 . 1 1 48 48 HIS H H 1 9.678 0.003 . 1 . . . . 48 H H . 15712 1 215 . 1 1 48 48 HIS C C 13 174.690 0.016 . 1 . . . . 48 H C . 15712 1 216 . 1 1 48 48 HIS CA C 13 55.650 0.060 . 1 . . . . 48 H CA . 15712 1 217 . 1 1 48 48 HIS CB C 13 32.161 0.073 . 1 . . . . 48 H CB . 15712 1 218 . 1 1 48 48 HIS N N 15 128.312 0.020 . 1 . . . . 48 H N . 15712 1 219 . 1 1 49 49 GLU H H 1 8.912 0.002 . 1 . . . . 49 E H . 15712 1 220 . 1 1 49 49 GLU C C 13 175.575 0.009 . 1 . . . . 49 E C . 15712 1 221 . 1 1 49 49 GLU CA C 13 56.514 0.047 . 1 . . . . 49 E CA . 15712 1 222 . 1 1 49 49 GLU CB C 13 30.510 0.030 . 1 . . . . 49 E CB . 15712 1 223 . 1 1 49 49 GLU N N 15 123.526 0.063 . 1 . . . . 49 E N . 15712 1 224 . 1 1 50 50 GLU H H 1 8.729 0.002 . 1 . . . . 50 E H . 15712 1 225 . 1 1 50 50 GLU C C 13 176.128 0.028 . 1 . . . . 50 E C . 15712 1 226 . 1 1 50 50 GLU CA C 13 56.495 0.030 . 1 . . . . 50 E CA . 15712 1 227 . 1 1 50 50 GLU CB C 13 30.633 0.007 . 1 . . . . 50 E CB . 15712 1 228 . 1 1 50 50 GLU N N 15 122.316 0.087 . 1 . . . . 50 E N . 15712 1 229 . 1 1 51 51 GLU H H 1 8.585 0.002 . 1 . . . . 51 E H . 15712 1 230 . 1 1 51 51 GLU C C 13 175.978 0.030 . 1 . . . . 51 E C . 15712 1 231 . 1 1 51 51 GLU CA C 13 56.716 0.012 . 1 . . . . 51 E CA . 15712 1 232 . 1 1 51 51 GLU CB C 13 30.566 0.030 . 1 . . . . 51 E CB . 15712 1 233 . 1 1 51 51 GLU N N 15 121.686 0.034 . 1 . . . . 51 E N . 15712 1 234 . 1 1 52 52 ASP C C 13 176.065 0.030 . 1 . . . . 52 D C . 15712 1 235 . 1 1 52 52 ASP CA C 13 54.139 0.030 . 1 . . . . 52 D CA . 15712 1 236 . 1 1 52 52 ASP CB C 13 41.234 0.007 . 1 . . . . 52 D CB . 15712 1 237 . 1 1 53 53 ASN H H 1 8.474 0.002 . 1 . . . . 53 N H . 15712 1 238 . 1 1 53 53 ASN C C 13 175.947 0.030 . 1 . . . . 53 N C . 15712 1 239 . 1 1 53 53 ASN CA C 13 53.764 0.017 . 1 . . . . 53 N CA . 15712 1 240 . 1 1 53 53 ASN CB C 13 38.710 0.033 . 1 . . . . 53 N CB . 15712 1 241 . 1 1 53 53 ASN N N 15 119.496 0.048 . 1 . . . . 53 N N . 15712 1 242 . 1 1 54 54 THR H H 1 8.244 0.001 . 1 . . . . 54 T H . 15712 1 243 . 1 1 54 54 THR C C 13 174.832 0.012 . 1 . . . . 54 T C . 15712 1 244 . 1 1 54 54 THR CA C 13 62.774 0.013 . 1 . . . . 54 T CA . 15712 1 245 . 1 1 54 54 THR CB C 13 69.627 0.005 . 1 . . . . 54 T CB . 15712 1 246 . 1 1 54 54 THR N N 15 113.462 0.030 . 1 . . . . 54 T N . 15712 1 247 . 1 1 55 55 ALA H H 1 8.182 0.001 . 1 . . . . 55 A H . 15712 1 248 . 1 1 55 55 ALA C C 13 177.964 0.010 . 1 . . . . 55 A C . 15712 1 249 . 1 1 55 55 ALA CA C 13 52.803 0.034 . 1 . . . . 55 A CA . 15712 1 250 . 1 1 55 55 ALA CB C 13 19.135 0.012 . 1 . . . . 55 A CB . 15712 1 251 . 1 1 55 55 ALA N N 15 125.271 0.007 . 1 . . . . 55 A N . 15712 1 252 . 1 1 56 56 GLY H H 1 8.169 0.003 . 1 . . . . 56 G H . 15712 1 253 . 1 1 56 56 GLY C C 13 174.335 0.008 . 1 . . . . 56 G C . 15712 1 254 . 1 1 56 56 GLY CA C 13 45.572 0.125 . 1 . . . . 56 G CA . 15712 1 255 . 1 1 56 56 GLY N N 15 107.412 0.042 . 1 . . . . 56 G N . 15712 1 256 . 1 1 57 57 CYS H H 1 8.542 0.004 . 1 . . . . 57 C H . 15712 1 257 . 1 1 57 57 CYS C C 13 174.769 0.005 . 1 . . . . 57 C C . 15712 1 258 . 1 1 57 57 CYS CA C 13 55.925 0.021 . 1 . . . . 57 C CA . 15712 1 259 . 1 1 57 57 CYS CB C 13 41.135 0.051 . 1 . . . . 57 C CB . 15712 1 260 . 1 1 57 57 CYS N N 15 118.738 0.019 . 1 . . . . 57 C N . 15712 1 261 . 1 1 58 58 THR H H 1 8.150 0.005 . 1 . . . . 58 T H . 15712 1 262 . 1 1 58 58 THR C C 13 174.557 0.036 . 1 . . . . 58 T C . 15712 1 263 . 1 1 58 58 THR CA C 13 62.016 0.026 . 1 . . . . 58 T CA . 15712 1 264 . 1 1 58 58 THR CB C 13 69.871 0.118 . 1 . . . . 58 T CB . 15712 1 265 . 1 1 58 58 THR N N 15 113.985 0.035 . 1 . . . . 58 T N . 15712 1 266 . 1 1 59 59 SER H H 1 8.368 0.004 . 1 . . . . 59 S H . 15712 1 267 . 1 1 59 59 SER C C 13 174.059 0.037 . 1 . . . . 59 S C . 15712 1 268 . 1 1 59 59 SER CA C 13 58.441 0.046 . 1 . . . . 59 S CA . 15712 1 269 . 1 1 59 59 SER CB C 13 63.840 0.043 . 1 . . . . 59 S CB . 15712 1 270 . 1 1 59 59 SER N N 15 118.091 0.036 . 1 . . . . 59 S N . 15712 1 271 . 1 1 60 60 ALA H H 1 8.265 0.001 . 1 . . . . 60 A H . 15712 1 272 . 1 1 60 60 ALA C C 13 177.574 0.014 . 1 . . . . 60 A C . 15712 1 273 . 1 1 60 60 ALA CA C 13 52.475 0.029 . 1 . . . . 60 A CA . 15712 1 274 . 1 1 60 60 ALA CB C 13 19.714 0.021 . 1 . . . . 60 A CB . 15712 1 275 . 1 1 60 60 ALA N N 15 125.593 0.015 . 1 . . . . 60 A N . 15712 1 276 . 1 1 61 61 GLY H H 1 8.134 0.001 . 1 . . . . 61 G H . 15712 1 277 . 1 1 61 61 GLY C C 13 171.890 0.030 . 1 . . . . 61 G C . 15712 1 278 . 1 1 61 61 GLY CA C 13 44.747 0.079 . 1 . . . . 61 G CA . 15712 1 279 . 1 1 61 61 GLY N N 15 107.880 0.014 . 1 . . . . 61 G N . 15712 1 280 . 1 1 62 62 PRO C C 13 176.588 0.030 . 1 . . . . 62 P C . 15712 1 281 . 1 1 62 62 PRO CA C 13 62.588 0.001 . 1 . . . . 62 P CA . 15712 1 282 . 1 1 62 62 PRO CB C 13 34.814 0.030 . 1 . . . . 62 P CB . 15712 1 283 . 1 1 63 63 HIS H H 1 8.635 0.001 . 1 . . . . 63 H H . 15712 1 284 . 1 1 63 63 HIS C C 13 176.277 0.129 . 1 . . . . 63 H C . 15712 1 285 . 1 1 63 63 HIS CA C 13 56.575 0.044 . 1 . . . . 63 H CA . 15712 1 286 . 1 1 63 63 HIS CB C 13 33.186 0.028 . 1 . . . . 63 H CB . 15712 1 287 . 1 1 63 63 HIS N N 15 122.203 0.031 . 1 . . . . 63 H N . 15712 1 288 . 1 1 64 64 PHE H H 1 8.510 0.004 . 1 . . . . 64 F H . 15712 1 289 . 1 1 64 64 PHE CA C 13 54.835 0.030 . 1 . . . . 64 F CA . 15712 1 290 . 1 1 64 64 PHE CB C 13 41.103 0.030 . 1 . . . . 64 F CB . 15712 1 291 . 1 1 64 64 PHE N N 15 121.911 0.067 . 1 . . . . 64 F N . 15712 1 292 . 1 1 66 66 PRO C C 13 177.083 0.003 . 1 . . . . 66 P C . 15712 1 293 . 1 1 66 66 PRO CA C 13 63.693 0.025 . 1 . . . . 66 P CA . 15712 1 294 . 1 1 66 66 PRO CB C 13 32.215 0.009 . 1 . . . . 66 P CB . 15712 1 295 . 1 1 67 67 LEU H H 1 8.090 0.001 . 1 . . . . 67 L H . 15712 1 296 . 1 1 67 67 LEU C C 13 177.628 0.005 . 1 . . . . 67 L C . 15712 1 297 . 1 1 67 67 LEU CA C 13 55.370 0.024 . 1 . . . . 67 L CA . 15712 1 298 . 1 1 67 67 LEU CB C 13 41.776 0.020 . 1 . . . . 67 L CB . 15712 1 299 . 1 1 67 67 LEU N N 15 119.673 0.016 . 1 . . . . 67 L N . 15712 1 300 . 1 1 68 68 SER H H 1 7.929 0.001 . 1 . . . . 68 S H . 15712 1 301 . 1 1 68 68 SER C C 13 174.608 0.030 . 1 . . . . 68 S C . 15712 1 302 . 1 1 68 68 SER CA C 13 58.549 0.018 . 1 . . . . 68 S CA . 15712 1 303 . 1 1 68 68 SER CB C 13 63.721 0.030 . 1 . . . . 68 S CB . 15712 1 304 . 1 1 68 68 SER N N 15 115.374 0.020 . 1 . . . . 68 S N . 15712 1 305 . 1 1 69 69 ARG C C 13 176.194 0.030 . 1 . . . . 69 R C . 15712 1 306 . 1 1 69 69 ARG CA C 13 56.042 0.012 . 1 . . . . 69 R CA . 15712 1 307 . 1 1 69 69 ARG CB C 13 30.653 0.017 . 1 . . . . 69 R CB . 15712 1 308 . 1 1 70 70 LYS H H 1 8.284 0.002 . 1 . . . . 70 K H . 15712 1 309 . 1 1 70 70 LYS C C 13 176.385 0.021 . 1 . . . . 70 K C . 15712 1 310 . 1 1 70 70 LYS CA C 13 56.487 0.032 . 1 . . . . 70 K CA . 15712 1 311 . 1 1 70 70 LYS CB C 13 33.026 0.010 . 1 . . . . 70 K CB . 15712 1 312 . 1 1 70 70 LYS N N 15 121.997 0.050 . 1 . . . . 70 K N . 15712 1 313 . 1 1 71 71 HIS H H 1 8.461 0.002 . 1 . . . . 71 H H . 15712 1 314 . 1 1 71 71 HIS C C 13 175.239 0.005 . 1 . . . . 71 H C . 15712 1 315 . 1 1 71 71 HIS CA C 13 55.761 0.021 . 1 . . . . 71 H CA . 15712 1 316 . 1 1 71 71 HIS CB C 13 30.048 0.018 . 1 . . . . 71 H CB . 15712 1 317 . 1 1 71 71 HIS N N 15 119.924 0.006 . 1 . . . . 71 H N . 15712 1 318 . 1 1 72 72 GLY H H 1 8.505 0.002 . 1 . . . . 72 G H . 15712 1 319 . 1 1 72 72 GLY C C 13 174.187 0.016 . 1 . . . . 72 G C . 15712 1 320 . 1 1 72 72 GLY CA C 13 45.317 0.114 . 1 . . . . 72 G CA . 15712 1 321 . 1 1 72 72 GLY N N 15 110.568 0.011 . 1 . . . . 72 G N . 15712 1 322 . 1 1 73 73 GLY H H 1 8.295 0.002 . 1 . . . . 73 G H . 15712 1 323 . 1 1 73 73 GLY C C 13 171.972 0.030 . 1 . . . . 73 G C . 15712 1 324 . 1 1 73 73 GLY CA C 13 44.671 0.066 . 1 . . . . 73 G CA . 15712 1 325 . 1 1 73 73 GLY N N 15 109.153 0.017 . 1 . . . . 73 G N . 15712 1 326 . 1 1 74 74 PRO C C 13 177.450 0.005 . 1 . . . . 74 P C . 15712 1 327 . 1 1 74 74 PRO CA C 13 63.481 0.025 . 1 . . . . 74 P CA . 15712 1 328 . 1 1 74 74 PRO CB C 13 32.248 0.030 . 1 . . . . 74 P CB . 15712 1 329 . 1 1 75 75 LYS H H 1 8.501 0.001 . 1 . . . . 75 K H . 15712 1 330 . 1 1 75 75 LYS C C 13 176.603 0.030 . 1 . . . . 75 K C . 15712 1 331 . 1 1 75 75 LYS CA C 13 56.486 0.016 . 1 . . . . 75 K CA . 15712 1 332 . 1 1 75 75 LYS CB C 13 32.819 0.030 . 1 . . . . 75 K CB . 15712 1 333 . 1 1 75 75 LYS N N 15 120.761 0.015 . 1 . . . . 75 K N . 15712 1 334 . 1 1 79 79 ARG H H 1 8.198 0.001 . 1 . . . . 79 R H . 15712 1 335 . 1 1 79 79 ARG C C 13 175.961 0.016 . 1 . . . . 79 R C . 15712 1 336 . 1 1 79 79 ARG CA C 13 56.046 0.013 . 1 . . . . 79 R CA . 15712 1 337 . 1 1 79 79 ARG CB C 13 30.954 0.011 . 1 . . . . 79 R CB . 15712 1 338 . 1 1 79 79 ARG N N 15 121.513 0.008 . 1 . . . . 79 R N . 15712 1 339 . 1 1 80 80 HIS H H 1 8.666 0.002 . 1 . . . . 80 H H . 15712 1 340 . 1 1 80 80 HIS C C 13 174.743 0.030 . 1 . . . . 80 H C . 15712 1 341 . 1 1 80 80 HIS CA C 13 55.653 0.020 . 1 . . . . 80 H CA . 15712 1 342 . 1 1 80 80 HIS CB C 13 29.450 0.030 . 1 . . . . 80 H CB . 15712 1 343 . 1 1 80 80 HIS N N 15 120.350 0.015 . 1 . . . . 80 H N . 15712 1 344 . 1 1 81 81 VAL C C 13 175.985 0.001 . 1 . . . . 81 V C . 15712 1 345 . 1 1 81 81 VAL CA C 13 62.495 0.002 . 1 . . . . 81 V CA . 15712 1 346 . 1 1 82 82 GLY H H 1 8.755 0.004 . 1 . . . . 82 G H . 15712 1 347 . 1 1 82 82 GLY C C 13 171.377 0.030 . 1 . . . . 82 G C . 15712 1 348 . 1 1 82 82 GLY CA C 13 45.321 0.091 . 1 . . . . 82 G CA . 15712 1 349 . 1 1 82 82 GLY N N 15 112.587 0.085 . 1 . . . . 82 G N . 15712 1 350 . 1 1 84 84 LEU C C 13 176.487 0.030 . 1 . . . . 84 L C . 15712 1 351 . 1 1 85 85 GLY H H 1 8.447 0.003 . 1 . . . . 85 G H . 15712 1 352 . 1 1 85 85 GLY C C 13 172.195 0.030 . 1 . . . . 85 G C . 15712 1 353 . 1 1 85 85 GLY CA C 13 44.730 0.103 . 1 . . . . 85 G CA . 15712 1 354 . 1 1 85 85 GLY N N 15 108.941 0.030 . 1 . . . . 85 G N . 15712 1 355 . 1 1 86 86 ASN H H 1 8.290 0.002 . 1 . . . . 86 N H . 15712 1 356 . 1 1 86 86 ASN C C 13 177.041 0.014 . 1 . . . . 86 N C . 15712 1 357 . 1 1 86 86 ASN CA C 13 52.707 0.008 . 1 . . . . 86 N CA . 15712 1 358 . 1 1 86 86 ASN CB C 13 41.791 0.047 . 1 . . . . 86 N CB . 15712 1 359 . 1 1 86 86 ASN N N 15 116.773 0.009 . 1 . . . . 86 N N . 15712 1 360 . 1 1 87 87 VAL H H 1 9.032 0.002 . 1 . . . . 87 V H . 15712 1 361 . 1 1 87 87 VAL C C 13 174.588 0.009 . 1 . . . . 87 V C . 15712 1 362 . 1 1 87 87 VAL CA C 13 59.231 0.005 . 1 . . . . 87 V CA . 15712 1 363 . 1 1 87 87 VAL CB C 13 32.960 0.013 . 1 . . . . 87 V CB . 15712 1 364 . 1 1 87 87 VAL N N 15 114.934 0.023 . 1 . . . . 87 V N . 15712 1 365 . 1 1 88 88 THR H H 1 8.584 0.003 . 1 . . . . 88 T H . 15712 1 366 . 1 1 88 88 THR C C 13 173.578 0.004 . 1 . . . . 88 T C . 15712 1 367 . 1 1 88 88 THR CA C 13 61.722 0.016 . 1 . . . . 88 T CA . 15712 1 368 . 1 1 88 88 THR CB C 13 70.017 0.083 . 1 . . . . 88 T CB . 15712 1 369 . 1 1 88 88 THR N N 15 118.517 0.024 . 1 . . . . 88 T N . 15712 1 370 . 1 1 89 89 ALA H H 1 9.216 0.002 . 1 . . . . 89 A H . 15712 1 371 . 1 1 89 89 ALA C C 13 177.534 0.011 . 1 . . . . 89 A C . 15712 1 372 . 1 1 89 89 ALA CA C 13 49.611 0.027 . 1 . . . . 89 A CA . 15712 1 373 . 1 1 89 89 ALA CB C 13 21.267 0.028 . 1 . . . . 89 A CB . 15712 1 374 . 1 1 89 89 ALA N N 15 129.283 0.025 . 1 . . . . 89 A N . 15712 1 375 . 1 1 90 90 ASP H H 1 8.503 0.001 . 1 . . . . 90 D H . 15712 1 376 . 1 1 90 90 ASP C C 13 177.104 0.008 . 1 . . . . 90 D C . 15712 1 377 . 1 1 90 90 ASP CA C 13 52.663 0.017 . 1 . . . . 90 D CA . 15712 1 378 . 1 1 90 90 ASP CB C 13 41.663 0.012 . 1 . . . . 90 D CB . 15712 1 379 . 1 1 90 90 ASP N N 15 125.016 0.013 . 1 . . . . 90 D N . 15712 1 380 . 1 1 91 91 LYS H H 1 8.188 0.001 . 1 . . . . 91 K H . 15712 1 381 . 1 1 91 91 LYS C C 13 177.239 0.017 . 1 . . . . 91 K C . 15712 1 382 . 1 1 91 91 LYS CA C 13 58.567 0.017 . 1 . . . . 91 K CA . 15712 1 383 . 1 1 91 91 LYS CB C 13 31.889 0.011 . 1 . . . . 91 K CB . 15712 1 384 . 1 1 91 91 LYS N N 15 115.259 0.004 . 1 . . . . 91 K N . 15712 1 385 . 1 1 92 92 ASP H H 1 8.166 0.001 . 1 . . . . 92 D H . 15712 1 386 . 1 1 92 92 ASP C C 13 176.315 0.004 . 1 . . . . 92 D C . 15712 1 387 . 1 1 92 92 ASP CA C 13 54.413 0.022 . 1 . . . . 92 D CA . 15712 1 388 . 1 1 92 92 ASP CB C 13 41.596 0.010 . 1 . . . . 92 D CB . 15712 1 389 . 1 1 92 92 ASP N N 15 119.637 0.023 . 1 . . . . 92 D N . 15712 1 390 . 1 1 93 93 GLY H H 1 8.439 0.003 . 1 . . . . 93 G H . 15712 1 391 . 1 1 93 93 GLY C C 13 172.890 0.014 . 1 . . . . 93 G C . 15712 1 392 . 1 1 93 93 GLY CA C 13 47.020 0.070 . 1 . . . . 93 G CA . 15712 1 393 . 1 1 93 93 GLY N N 15 111.518 0.008 . 1 . . . . 93 G N . 15712 1 394 . 1 1 94 94 VAL H H 1 7.955 0.003 . 1 . . . . 94 V H . 15712 1 395 . 1 1 94 94 VAL C C 13 176.550 0.011 . 1 . . . . 94 V C . 15712 1 396 . 1 1 94 94 VAL CA C 13 61.633 0.022 . 1 . . . . 94 V CA . 15712 1 397 . 1 1 94 94 VAL CB C 13 33.023 0.041 . 1 . . . . 94 V CB . 15712 1 398 . 1 1 94 94 VAL N N 15 119.454 0.058 . 1 . . . . 94 V N . 15712 1 399 . 1 1 95 95 ALA H H 1 9.577 0.003 . 1 . . . . 95 A H . 15712 1 400 . 1 1 95 95 ALA C C 13 174.877 0.001 . 1 . . . . 95 A C . 15712 1 401 . 1 1 95 95 ALA CA C 13 50.251 0.041 . 1 . . . . 95 A CA . 15712 1 402 . 1 1 95 95 ALA CB C 13 21.184 0.042 . 1 . . . . 95 A CB . 15712 1 403 . 1 1 95 95 ALA N N 15 131.307 0.032 . 1 . . . . 95 A N . 15712 1 404 . 1 1 96 96 ASP H H 1 8.616 0.002 . 1 . . . . 96 D H . 15712 1 405 . 1 1 96 96 ASP C C 13 175.567 0.011 . 1 . . . . 96 D C . 15712 1 406 . 1 1 96 96 ASP CA C 13 54.125 0.024 . 1 . . . . 96 D CA . 15712 1 407 . 1 1 96 96 ASP CB C 13 41.873 0.018 . 1 . . . . 96 D CB . 15712 1 408 . 1 1 96 96 ASP N N 15 125.273 0.015 . 1 . . . . 96 D N . 15712 1 409 . 1 1 97 97 VAL H H 1 8.650 0.003 . 1 . . . . 97 V H . 15712 1 410 . 1 1 97 97 VAL C C 13 176.622 0.006 . 1 . . . . 97 V C . 15712 1 411 . 1 1 97 97 VAL CA C 13 62.006 0.015 . 1 . . . . 97 V CA . 15712 1 412 . 1 1 97 97 VAL CB C 13 33.714 0.022 . 1 . . . . 97 V CB . 15712 1 413 . 1 1 97 97 VAL N N 15 125.075 0.072 . 1 . . . . 97 V N . 15712 1 414 . 1 1 98 98 SER H H 1 8.848 0.001 . 1 . . . . 98 S H . 15712 1 415 . 1 1 98 98 SER C C 13 173.034 0.030 . 1 . . . . 98 S C . 15712 1 416 . 1 1 98 98 SER CA C 13 58.359 0.017 . 1 . . . . 98 S CA . 15712 1 417 . 1 1 98 98 SER CB C 13 62.630 0.017 . 1 . . . . 98 S CB . 15712 1 418 . 1 1 98 98 SER N N 15 123.736 0.042 . 1 . . . . 98 S N . 15712 1 419 . 1 1 99 99 ILE H H 1 9.415 0.002 . 1 . . . . 99 I H . 15712 1 420 . 1 1 99 99 ILE C C 13 174.587 0.006 . 1 . . . . 99 I C . 15712 1 421 . 1 1 99 99 ILE CA C 13 60.327 0.018 . 1 . . . . 99 I CA . 15712 1 422 . 1 1 99 99 ILE CB C 13 44.046 0.016 . 1 . . . . 99 I CB . 15712 1 423 . 1 1 99 99 ILE N N 15 126.777 0.015 . 1 . . . . 99 I N . 15712 1 424 . 1 1 100 100 GLU H H 1 8.630 0.001 . 1 . . . . 100 E H . 15712 1 425 . 1 1 100 100 GLU C C 13 175.000 0.004 . 1 . . . . 100 E C . 15712 1 426 . 1 1 100 100 GLU CA C 13 55.646 0.029 . 1 . . . . 100 E CA . 15712 1 427 . 1 1 100 100 GLU CB C 13 32.482 0.030 . 1 . . . . 100 E CB . 15712 1 428 . 1 1 100 100 GLU N N 15 124.713 0.008 . 1 . . . . 100 E N . 15712 1 429 . 1 1 101 101 ASP H H 1 9.190 0.002 . 1 . . . . 101 D H . 15712 1 430 . 1 1 101 101 ASP C C 13 175.088 0.016 . 1 . . . . 101 D C . 15712 1 431 . 1 1 101 101 ASP CA C 13 54.106 0.022 . 1 . . . . 101 D CA . 15712 1 432 . 1 1 101 101 ASP CB C 13 46.297 0.003 . 1 . . . . 101 D CB . 15712 1 433 . 1 1 101 101 ASP N N 15 126.288 0.051 . 1 . . . . 101 D N . 15712 1 434 . 1 1 102 102 SER H H 1 8.892 0.001 . 1 . . . . 102 S H . 15712 1 435 . 1 1 102 102 SER C C 13 173.791 0.012 . 1 . . . . 102 S C . 15712 1 436 . 1 1 102 102 SER CA C 13 58.726 0.016 . 1 . . . . 102 S CA . 15712 1 437 . 1 1 102 102 SER CB C 13 64.150 0.079 . 1 . . . . 102 S CB . 15712 1 438 . 1 1 102 102 SER N N 15 119.376 0.015 . 1 . . . . 102 S N . 15712 1 439 . 1 1 103 103 VAL H H 1 8.833 0.003 . 1 . . . . 103 V H . 15712 1 440 . 1 1 103 103 VAL C C 13 177.768 0.009 . 1 . . . . 103 V C . 15712 1 441 . 1 1 103 103 VAL CA C 13 64.160 0.051 . 1 . . . . 103 V CA . 15712 1 442 . 1 1 103 103 VAL CB C 13 32.708 0.030 . 1 . . . . 103 V CB . 15712 1 443 . 1 1 103 103 VAL N N 15 122.962 0.043 . 1 . . . . 103 V N . 15712 1 444 . 1 1 104 104 ILE H H 1 7.831 0.002 . 1 . . . . 104 I H . 15712 1 445 . 1 1 104 104 ILE C C 13 173.067 0.021 . 1 . . . . 104 I C . 15712 1 446 . 1 1 104 104 ILE CA C 13 61.570 0.011 . 1 . . . . 104 I CA . 15712 1 447 . 1 1 104 104 ILE CB C 13 39.827 0.030 . 1 . . . . 104 I CB . 15712 1 448 . 1 1 104 104 ILE N N 15 113.960 0.025 . 1 . . . . 104 I N . 15712 1 449 . 1 1 105 105 SER H H 1 7.689 0.004 . 1 . . . . 105 S H . 15712 1 450 . 1 1 105 105 SER C C 13 173.788 0.018 . 1 . . . . 105 S C . 15712 1 451 . 1 1 105 105 SER CA C 13 56.660 0.014 . 1 . . . . 105 S CA . 15712 1 452 . 1 1 105 105 SER CB C 13 65.403 0.034 . 1 . . . . 105 S CB . 15712 1 453 . 1 1 105 105 SER N N 15 109.296 0.021 . 1 . . . . 105 S N . 15712 1 454 . 1 1 106 106 LEU H H 1 8.425 0.007 . 1 . . . . 106 L H . 15712 1 455 . 1 1 106 106 LEU C C 13 175.142 0.005 . 1 . . . . 106 L C . 15712 1 456 . 1 1 106 106 LEU CA C 13 55.031 0.007 . 1 . . . . 106 L CA . 15712 1 457 . 1 1 106 106 LEU CB C 13 41.093 0.013 . 1 . . . . 106 L CB . 15712 1 458 . 1 1 106 106 LEU N N 15 121.786 0.059 . 1 . . . . 106 L N . 15712 1 459 . 1 1 107 107 SER H H 1 8.251 0.002 . 1 . . . . 107 S H . 15712 1 460 . 1 1 107 107 SER C C 13 173.654 0.012 . 1 . . . . 107 S C . 15712 1 461 . 1 1 107 107 SER CA C 13 57.308 0.033 . 1 . . . . 107 S CA . 15712 1 462 . 1 1 107 107 SER CB C 13 65.865 0.010 . 1 . . . . 107 S CB . 15712 1 463 . 1 1 107 107 SER N N 15 112.872 0.032 . 1 . . . . 107 S N . 15712 1 464 . 1 1 108 108 GLY H H 1 8.604 0.001 . 1 . . . . 108 G H . 15712 1 465 . 1 1 108 108 GLY C C 13 175.293 0.030 . 1 . . . . 108 G C . 15712 1 466 . 1 1 108 108 GLY CA C 13 44.883 0.072 . 1 . . . . 108 G CA . 15712 1 467 . 1 1 108 108 GLY N N 15 108.692 0.007 . 1 . . . . 108 G N . 15712 1 468 . 1 1 109 109 ASP H H 1 8.614 0.001 . 1 . . . . 109 D H . 15712 1 469 . 1 1 109 109 ASP C C 13 177.029 0.010 . 1 . . . . 109 D C . 15712 1 470 . 1 1 109 109 ASP CA C 13 56.469 0.030 . 1 . . . . 109 D CA . 15712 1 471 . 1 1 109 109 ASP CB C 13 40.483 0.030 . 1 . . . . 109 D CB . 15712 1 472 . 1 1 109 109 ASP N N 15 119.995 0.014 . 1 . . . . 109 D N . 15712 1 473 . 1 1 110 110 HIS H H 1 8.815 0.001 . 1 . . . . 110 H H . 15712 1 474 . 1 1 110 110 HIS C C 13 173.781 0.014 . 1 . . . . 110 H C . 15712 1 475 . 1 1 110 110 HIS CA C 13 53.921 0.031 . 1 . . . . 110 H CA . 15712 1 476 . 1 1 110 110 HIS CB C 13 27.887 0.011 . 1 . . . . 110 H CB . 15712 1 477 . 1 1 110 110 HIS N N 15 116.918 0.022 . 1 . . . . 110 H N . 15712 1 478 . 1 1 111 111 ALA H H 1 7.079 0.001 . 1 . . . . 111 A H . 15712 1 479 . 1 1 111 111 ALA C C 13 179.601 0.004 . 1 . . . . 111 A C . 15712 1 480 . 1 1 111 111 ALA CA C 13 52.363 0.023 . 1 . . . . 111 A CA . 15712 1 481 . 1 1 111 111 ALA CB C 13 19.677 0.052 . 1 . . . . 111 A CB . 15712 1 482 . 1 1 111 111 ALA N N 15 121.322 0.017 . 1 . . . . 111 A N . 15712 1 483 . 1 1 112 112 ILE H H 1 7.764 0.004 . 1 . . . . 112 I H . 15712 1 484 . 1 1 112 112 ILE C C 13 175.239 0.030 . 1 . . . . 112 I C . 15712 1 485 . 1 1 112 112 ILE CA C 13 62.066 0.008 . 1 . . . . 112 I CA . 15712 1 486 . 1 1 112 112 ILE CB C 13 37.802 0.004 . 1 . . . . 112 I CB . 15712 1 487 . 1 1 112 112 ILE N N 15 108.900 0.019 . 1 . . . . 112 I N . 15712 1 488 . 1 1 113 113 ILE H H 1 6.318 0.002 . 1 . . . . 113 I H . 15712 1 489 . 1 1 113 113 ILE C C 13 176.730 0.018 . 1 . . . . 113 I C . 15712 1 490 . 1 1 113 113 ILE CA C 13 63.216 0.024 . 1 . . . . 113 I CA . 15712 1 491 . 1 1 113 113 ILE CB C 13 36.912 0.076 . 1 . . . . 113 I CB . 15712 1 492 . 1 1 113 113 ILE N N 15 119.181 0.023 . 1 . . . . 113 I N . 15712 1 493 . 1 1 114 114 GLY H H 1 9.096 0.003 . 1 . . . . 114 G H . 15712 1 494 . 1 1 114 114 GLY C C 13 174.512 0.030 . 1 . . . . 114 G C . 15712 1 495 . 1 1 114 114 GLY CA C 13 45.269 0.122 . 1 . . . . 114 G CA . 15712 1 496 . 1 1 114 114 GLY N N 15 116.705 0.025 . 1 . . . . 114 G N . 15712 1 497 . 1 1 115 115 ARG H H 1 7.781 0.002 . 1 . . . . 115 R H . 15712 1 498 . 1 1 115 115 ARG C C 13 174.117 0.030 . 1 . . . . 115 R C . 15712 1 499 . 1 1 115 115 ARG CA C 13 55.682 0.019 . 1 . . . . 115 R CA . 15712 1 500 . 1 1 115 115 ARG CB C 13 30.432 0.002 . 1 . . . . 115 R CB . 15712 1 501 . 1 1 115 115 ARG N N 15 119.162 0.024 . 1 . . . . 115 R N . 15712 1 502 . 1 1 116 116 THR H H 1 8.421 0.002 . 1 . . . . 116 T H . 15712 1 503 . 1 1 116 116 THR C C 13 173.079 0.004 . 1 . . . . 116 T C . 15712 1 504 . 1 1 116 116 THR CA C 13 62.263 0.024 . 1 . . . . 116 T CA . 15712 1 505 . 1 1 116 116 THR CB C 13 70.361 0.007 . 1 . . . . 116 T CB . 15712 1 506 . 1 1 116 116 THR N N 15 113.767 0.085 . 1 . . . . 116 T N . 15712 1 507 . 1 1 117 117 LEU H H 1 9.192 0.004 . 1 . . . . 117 L H . 15712 1 508 . 1 1 117 117 LEU C C 13 174.560 0.027 . 1 . . . . 117 L C . 15712 1 509 . 1 1 117 117 LEU CA C 13 53.707 0.013 . 1 . . . . 117 L CA . 15712 1 510 . 1 1 117 117 LEU CB C 13 44.054 0.011 . 1 . . . . 117 L CB . 15712 1 511 . 1 1 117 117 LEU N N 15 129.361 0.045 . 1 . . . . 117 L N . 15712 1 512 . 1 1 118 118 VAL H H 1 9.052 0.004 . 1 . . . . 118 V H . 15712 1 513 . 1 1 118 118 VAL C C 13 174.731 0.030 . 1 . . . . 118 V C . 15712 1 514 . 1 1 118 118 VAL CA C 13 60.540 0.013 . 1 . . . . 118 V CA . 15712 1 515 . 1 1 118 118 VAL CB C 13 36.230 0.030 . 1 . . . . 118 V CB . 15712 1 516 . 1 1 118 118 VAL N N 15 123.879 0.018 . 1 . . . . 118 V N . 15712 1 517 . 1 1 122 122 LYS C C 13 176.198 0.030 . 1 . . . . 122 K C . 15712 1 518 . 1 1 122 122 LYS CA C 13 55.122 0.030 . 1 . . . . 122 K CA . 15712 1 519 . 1 1 122 122 LYS CB C 13 33.949 0.030 . 1 . . . . 122 K CB . 15712 1 520 . 1 1 123 123 ALA H H 1 8.312 0.001 . 1 . . . . 123 A H . 15712 1 521 . 1 1 123 123 ALA C C 13 177.351 0.004 . 1 . . . . 123 A C . 15712 1 522 . 1 1 123 123 ALA CA C 13 51.938 0.038 . 1 . . . . 123 A CA . 15712 1 523 . 1 1 123 123 ALA CB C 13 20.131 0.032 . 1 . . . . 123 A CB . 15712 1 524 . 1 1 123 123 ALA N N 15 124.749 0.025 . 1 . . . . 123 A N . 15712 1 525 . 1 1 124 124 ASP H H 1 9.101 0.004 . 1 . . . . 124 D H . 15712 1 526 . 1 1 124 124 ASP C C 13 176.306 0.030 . 1 . . . . 124 D C . 15712 1 527 . 1 1 124 124 ASP CA C 13 54.495 0.030 . 1 . . . . 124 D CA . 15712 1 528 . 1 1 124 124 ASP CB C 13 41.318 0.030 . 1 . . . . 124 D CB . 15712 1 529 . 1 1 124 124 ASP N N 15 120.922 0.005 . 1 . . . . 124 D N . 15712 1 530 . 1 1 125 125 ASP C C 13 176.606 0.030 . 1 . . . . 125 D C . 15712 1 531 . 1 1 125 125 ASP CA C 13 54.480 0.041 . 1 . . . . 125 D CA . 15712 1 532 . 1 1 125 125 ASP CB C 13 41.167 0.005 . 1 . . . . 125 D CB . 15712 1 533 . 1 1 126 126 LEU H H 1 8.217 0.001 . 1 . . . . 126 L H . 15712 1 534 . 1 1 126 126 LEU C C 13 178.234 0.007 . 1 . . . . 126 L C . 15712 1 535 . 1 1 126 126 LEU CA C 13 55.689 0.029 . 1 . . . . 126 L CA . 15712 1 536 . 1 1 126 126 LEU CB C 13 41.987 0.007 . 1 . . . . 126 L CB . 15712 1 537 . 1 1 126 126 LEU N N 15 122.092 0.037 . 1 . . . . 126 L N . 15712 1 538 . 1 1 127 127 GLY H H 1 8.456 0.001 . 1 . . . . 127 G H . 15712 1 539 . 1 1 127 127 GLY C C 13 174.606 0.026 . 1 . . . . 127 G C . 15712 1 540 . 1 1 127 127 GLY CA C 13 45.675 0.089 . 1 . . . . 127 G CA . 15712 1 541 . 1 1 127 127 GLY N N 15 108.967 0.021 . 1 . . . . 127 G N . 15712 1 542 . 1 1 128 128 LYS H H 1 8.126 0.002 . 1 . . . . 128 K H . 15712 1 543 . 1 1 128 128 LYS C C 13 177.289 0.006 . 1 . . . . 128 K C . 15712 1 544 . 1 1 128 128 LYS CA C 13 56.416 0.025 . 1 . . . . 128 K CA . 15712 1 545 . 1 1 128 128 LYS CB C 13 32.911 0.017 . 1 . . . . 128 K CB . 15712 1 546 . 1 1 128 128 LYS N N 15 120.489 0.017 . 1 . . . . 128 K N . 15712 1 547 . 1 1 129 129 GLY H H 1 8.521 0.001 . 1 . . . . 129 G H . 15712 1 548 . 1 1 129 129 GLY C C 13 174.708 0.009 . 1 . . . . 129 G C . 15712 1 549 . 1 1 129 129 GLY CA C 13 45.416 0.015 . 1 . . . . 129 G CA . 15712 1 550 . 1 1 129 129 GLY N N 15 109.747 0.017 . 1 . . . . 129 G N . 15712 1 551 . 1 1 130 130 GLY H H 1 8.332 0.001 . 1 . . . . 130 G H . 15712 1 552 . 1 1 130 130 GLY C C 13 174.095 0.012 . 1 . . . . 130 G C . 15712 1 553 . 1 1 130 130 GLY CA C 13 45.437 0.110 . 1 . . . . 130 G CA . 15712 1 554 . 1 1 130 130 GLY N N 15 108.764 0.005 . 1 . . . . 130 G N . 15712 1 555 . 1 1 131 131 ASN H H 1 8.396 0.001 . 1 . . . . 131 N H . 15712 1 556 . 1 1 131 131 ASN C C 13 175.501 0.016 . 1 . . . . 131 N C . 15712 1 557 . 1 1 131 131 ASN CA C 13 53.342 0.029 . 1 . . . . 131 N CA . 15712 1 558 . 1 1 131 131 ASN CB C 13 39.059 0.008 . 1 . . . . 131 N CB . 15712 1 559 . 1 1 131 131 ASN N N 15 118.557 0.010 . 1 . . . . 131 N N . 15712 1 560 . 1 1 132 132 GLU H H 1 8.581 0.002 . 1 . . . . 132 E H . 15712 1 561 . 1 1 132 132 GLU C C 13 176.825 0.016 . 1 . . . . 132 E C . 15712 1 562 . 1 1 132 132 GLU CA C 13 57.325 0.023 . 1 . . . . 132 E CA . 15712 1 563 . 1 1 132 132 GLU CB C 13 29.968 0.018 . 1 . . . . 132 E CB . 15712 1 564 . 1 1 132 132 GLU N N 15 121.025 0.044 . 1 . . . . 132 E N . 15712 1 565 . 1 1 133 133 GLU H H 1 8.449 0.001 . 1 . . . . 133 E H . 15712 1 566 . 1 1 133 133 GLU C C 13 177.057 0.020 . 1 . . . . 133 E C . 15712 1 567 . 1 1 133 133 GLU CA C 13 57.217 0.021 . 1 . . . . 133 E CA . 15712 1 568 . 1 1 133 133 GLU CB C 13 30.053 0.014 . 1 . . . . 133 E CB . 15712 1 569 . 1 1 133 133 GLU N N 15 120.997 0.004 . 1 . . . . 133 E N . 15712 1 570 . 1 1 134 134 SER H H 1 8.299 0.001 . 1 . . . . 134 S H . 15712 1 571 . 1 1 134 134 SER C C 13 175.172 0.009 . 1 . . . . 134 S C . 15712 1 572 . 1 1 134 134 SER CA C 13 59.020 0.018 . 1 . . . . 134 S CA . 15712 1 573 . 1 1 134 134 SER CB C 13 63.679 0.022 . 1 . . . . 134 S CB . 15712 1 574 . 1 1 134 134 SER N N 15 115.993 0.022 . 1 . . . . 134 S N . 15712 1 575 . 1 1 135 135 THR H H 1 8.081 0.001 . 1 . . . . 135 T H . 15712 1 576 . 1 1 135 135 THR C C 13 174.843 0.012 . 1 . . . . 135 T C . 15712 1 577 . 1 1 135 135 THR CA C 13 62.294 0.005 . 1 . . . . 135 T CA . 15712 1 578 . 1 1 135 135 THR CB C 13 69.538 0.045 . 1 . . . . 135 T CB . 15712 1 579 . 1 1 135 135 THR N N 15 114.961 0.010 . 1 . . . . 135 T N . 15712 1 580 . 1 1 136 136 LYS H H 1 8.252 0.002 . 1 . . . . 136 K H . 15712 1 581 . 1 1 136 136 LYS C C 13 176.890 0.011 . 1 . . . . 136 K C . 15712 1 582 . 1 1 136 136 LYS CA C 13 56.680 0.054 . 1 . . . . 136 K CA . 15712 1 583 . 1 1 136 136 LYS CB C 13 32.964 0.011 . 1 . . . . 136 K CB . 15712 1 584 . 1 1 136 136 LYS N N 15 123.272 0.038 . 1 . . . . 136 K N . 15712 1 585 . 1 1 137 137 THR H H 1 8.103 0.001 . 1 . . . . 137 T H . 15712 1 586 . 1 1 137 137 THR C C 13 175.212 0.019 . 1 . . . . 137 T C . 15712 1 587 . 1 1 137 137 THR CA C 13 62.024 0.024 . 1 . . . . 137 T CA . 15712 1 588 . 1 1 137 137 THR CB C 13 69.858 0.064 . 1 . . . . 137 T CB . 15712 1 589 . 1 1 137 137 THR N N 15 113.671 0.081 . 1 . . . . 137 T N . 15712 1 590 . 1 1 138 138 GLY H H 1 8.390 0.005 . 1 . . . . 138 G H . 15712 1 591 . 1 1 138 138 GLY C C 13 173.956 0.009 . 1 . . . . 138 G C . 15712 1 592 . 1 1 138 138 GLY CA C 13 45.610 0.120 . 1 . . . . 138 G CA . 15712 1 593 . 1 1 138 138 GLY N N 15 110.983 0.050 . 1 . . . . 138 G N . 15712 1 594 . 1 1 139 139 ASN H H 1 8.330 0.001 . 1 . . . . 139 N H . 15712 1 595 . 1 1 139 139 ASN C C 13 174.985 0.010 . 1 . . . . 139 N C . 15712 1 596 . 1 1 139 139 ASN CA C 13 53.313 0.021 . 1 . . . . 139 N CA . 15712 1 597 . 1 1 139 139 ASN CB C 13 39.198 0.022 . 1 . . . . 139 N CB . 15712 1 598 . 1 1 139 139 ASN N N 15 118.625 0.023 . 1 . . . . 139 N N . 15712 1 599 . 1 1 140 140 ALA H H 1 8.372 0.002 . 1 . . . . 140 A H . 15712 1 600 . 1 1 140 140 ALA C C 13 177.656 0.002 . 1 . . . . 140 A C . 15712 1 601 . 1 1 140 140 ALA CA C 13 52.923 0.036 . 1 . . . . 140 A CA . 15712 1 602 . 1 1 140 140 ALA CB C 13 18.699 0.002 . 1 . . . . 140 A CB . 15712 1 603 . 1 1 140 140 ALA N N 15 124.051 0.009 . 1 . . . . 140 A N . 15712 1 604 . 1 1 141 141 GLY H H 1 8.256 0.002 . 1 . . . . 141 G H . 15712 1 605 . 1 1 141 141 GLY C C 13 174.642 0.012 . 1 . . . . 141 G C . 15712 1 606 . 1 1 141 141 GLY CA C 13 45.325 0.125 . 1 . . . . 141 G CA . 15712 1 607 . 1 1 141 141 GLY N N 15 106.561 0.007 . 1 . . . . 141 G N . 15712 1 608 . 1 1 142 142 SER H H 1 8.663 0.001 . 1 . . . . 142 S H . 15712 1 609 . 1 1 142 142 SER C C 13 174.214 0.005 . 1 . . . . 142 S C . 15712 1 610 . 1 1 142 142 SER CA C 13 59.154 0.021 . 1 . . . . 142 S CA . 15712 1 611 . 1 1 142 142 SER CB C 13 64.078 0.025 . 1 . . . . 142 S CB . 15712 1 612 . 1 1 142 142 SER N N 15 117.050 0.018 . 1 . . . . 142 S N . 15712 1 613 . 1 1 143 143 ARG H H 1 8.682 0.002 . 1 . . . . 143 R H . 15712 1 614 . 1 1 143 143 ARG C C 13 175.251 0.030 . 1 . . . . 143 R C . 15712 1 615 . 1 1 143 143 ARG CA C 13 56.423 0.007 . 1 . . . . 143 R CA . 15712 1 616 . 1 1 143 143 ARG CB C 13 30.711 0.030 . 1 . . . . 143 R CB . 15712 1 617 . 1 1 143 143 ARG N N 15 121.975 0.019 . 1 . . . . 143 R N . 15712 1 618 . 1 1 144 144 LEU H H 1 8.186 0.030 . 1 . . . . 144 L H . 15712 1 619 . 1 1 144 144 LEU C C 13 176.991 0.030 . 1 . . . . 144 L C . 15712 1 620 . 1 1 144 144 LEU CA C 13 55.209 0.030 . 1 . . . . 144 L CA . 15712 1 621 . 1 1 144 144 LEU CB C 13 42.554 0.030 . 1 . . . . 144 L CB . 15712 1 622 . 1 1 144 144 LEU N N 15 122.835 0.030 . 1 . . . . 144 L N . 15712 1 623 . 1 1 145 145 ALA H H 1 8.259 0.030 . 1 . . . . 145 A H . 15712 1 624 . 1 1 145 145 ALA C C 13 175.157 0.030 . 1 . . . . 145 A C . 15712 1 625 . 1 1 145 145 ALA CA C 13 51.468 0.035 . 1 . . . . 145 A CA . 15712 1 626 . 1 1 145 145 ALA CB C 13 22.041 0.030 . 1 . . . . 145 A CB . 15712 1 627 . 1 1 145 145 ALA N N 15 124.345 0.030 . 1 . . . . 145 A N . 15712 1 628 . 1 1 146 146 CYS H H 1 8.718 0.002 . 1 . . . . 146 C H . 15712 1 629 . 1 1 146 146 CYS C C 13 173.802 0.012 . 1 . . . . 146 C C . 15712 1 630 . 1 1 146 146 CYS CA C 13 54.966 0.025 . 1 . . . . 146 C CA . 15712 1 631 . 1 1 146 146 CYS CB C 13 45.517 0.049 . 1 . . . . 146 C CB . 15712 1 632 . 1 1 146 146 CYS N N 15 116.090 0.013 . 1 . . . . 146 C N . 15712 1 633 . 1 1 147 147 GLY H H 1 8.685 0.003 . 1 . . . . 147 G H . 15712 1 634 . 1 1 147 147 GLY C C 13 171.305 0.030 . 1 . . . . 147 G C . 15712 1 635 . 1 1 147 147 GLY CA C 13 46.695 0.088 . 1 . . . . 147 G CA . 15712 1 636 . 1 1 147 147 GLY N N 15 110.826 0.026 . 1 . . . . 147 G N . 15712 1 637 . 1 1 148 148 VAL H H 1 8.803 0.001 . 1 . . . . 148 V H . 15712 1 638 . 1 1 148 148 VAL C C 13 176.046 0.013 . 1 . . . . 148 V C . 15712 1 639 . 1 1 148 148 VAL CA C 13 62.683 0.025 . 1 . . . . 148 V CA . 15712 1 640 . 1 1 148 148 VAL CB C 13 32.462 0.030 . 1 . . . . 148 V CB . 15712 1 641 . 1 1 148 148 VAL N N 15 124.425 0.019 . 1 . . . . 148 V N . 15712 1 642 . 1 1 149 149 ILE H H 1 8.741 0.001 . 1 . . . . 149 I H . 15712 1 643 . 1 1 149 149 ILE C C 13 176.346 0.030 . 1 . . . . 149 I C . 15712 1 644 . 1 1 149 149 ILE CA C 13 62.330 0.015 . 1 . . . . 149 I CA . 15712 1 645 . 1 1 149 149 ILE CB C 13 37.540 0.023 . 1 . . . . 149 I CB . 15712 1 646 . 1 1 149 149 ILE N N 15 128.883 0.056 . 1 . . . . 149 I N . 15712 1 647 . 1 1 150 150 GLY H H 1 8.768 0.002 . 1 . . . . 150 G H . 15712 1 648 . 1 1 150 150 GLY C C 13 171.688 0.003 . 1 . . . . 150 G C . 15712 1 649 . 1 1 150 150 GLY CA C 13 45.346 0.110 . 1 . . . . 150 G CA . 15712 1 650 . 1 1 150 150 GLY N N 15 117.365 0.018 . 1 . . . . 150 G N . 15712 1 651 . 1 1 151 151 ILE H H 1 8.158 0.001 . 1 . . . . 151 I H . 15712 1 652 . 1 1 151 151 ILE C C 13 176.125 0.008 . 1 . . . . 151 I C . 15712 1 653 . 1 1 151 151 ILE CA C 13 61.142 0.013 . 1 . . . . 151 I CA . 15712 1 654 . 1 1 151 151 ILE CB C 13 38.857 0.020 . 1 . . . . 151 I CB . 15712 1 655 . 1 1 151 151 ILE N N 15 118.881 0.020 . 1 . . . . 151 I N . 15712 1 656 . 1 1 152 152 ALA H H 1 8.624 0.001 . 1 . . . . 152 A H . 15712 1 657 . 1 1 152 152 ALA C C 13 176.233 0.014 . 1 . . . . 152 A C . 15712 1 658 . 1 1 152 152 ALA CA C 13 52.183 0.032 . 1 . . . . 152 A CA . 15712 1 659 . 1 1 152 152 ALA CB C 13 19.913 0.004 . 1 . . . . 152 A CB . 15712 1 660 . 1 1 152 152 ALA N N 15 130.375 0.021 . 1 . . . . 152 A N . 15712 1 661 . 1 1 153 153 GLN H H 1 8.043 0.001 . 1 . . . . 153 Q H . 15712 1 662 . 1 1 153 153 GLN C C 13 180.609 0.030 . 1 . . . . 153 Q C . 15712 1 663 . 1 1 153 153 GLN CA C 13 57.337 0.020 . 1 . . . . 153 Q CA . 15712 1 664 . 1 1 153 153 GLN CB C 13 30.714 0.030 . 1 . . . . 153 Q CB . 15712 1 665 . 1 1 153 153 GLN N N 15 125.349 0.005 . 1 . . . . 153 Q N . 15712 1 stop_ save_