data_15713 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15713 _Entry.Title ; Backbone chemical shift assignements for monomeric apoSOD1 - variant G85R ; _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 . . . 15713 2 Mikael Akke . . . 15713 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15713 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 392 15713 '15N chemical shifts' 127 15713 '1H chemical shifts' 127 15713 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' 15713 1 . . 2009-10-01 2008-04-03 original author 'original release' 15713 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15711 'SOD1, wild type' 15713 BMRB 15712 'SOD1, mutant A4V' 15713 BMRB 15713 'SOD1, mutant D90A' 15713 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15713 _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 . . . 15713 1 2 Melanie Smith . H. . 15713 1 3 Eike Schulz . . . 15713 1 4 Lea Christensen . C. . 15713 1 5 Gleb Solomentsev . . . 15713 1 6 Mikael Oliveberg . . . 15713 1 7 Mikael Akke . . . 15713 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15713 _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 . . . 15713 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 . . . . . . . . . . 15713 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SOD1 _Entity.Sf_category entity _Entity.Sf_framecode SOD1 _Entity.Entry_ID 15713 _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 ; ATKAVAVLKGDGPVQGIINF EQKESNGPVKVWGSIKGLTE GLHGFHVHEEEDNTAGCTSA GPHFNPLSRKHGGPKDEERH VGDLRNVTADKDGVADVSIE 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 3.83e-102 . . . . 15713 1 2 no BMRB 15712 . SOD1 . . . . . 100.00 153 98.69 98.69 2.18e-101 . . . . 15713 1 3 no BMRB 15714 . SOD1 . . . . . 100.00 153 98.69 98.69 3.56e-101 . . . . 15713 1 4 no BMRB 18509 . Superoxide_dismutase_C6A-C111S_thermostable_mutant . . . . . 100.00 153 97.39 98.04 2.41e-99 . . . . 15713 1 5 no BMRB 18708 . SUPEROXIDE_DISMUTASE_CU-ZN . . . . . 100.00 153 97.39 98.04 2.41e-99 . . . . 15713 1 6 no BMRB 18968 . SOD1 . . . . . 100.00 153 99.35 99.35 3.83e-102 . . . . 15713 1 7 no BMRB 26570 . SOD1 . . . . . 100.00 153 97.39 98.04 2.41e-99 . . . . 15713 1 8 no BMRB 4202 . "Superoxide Dismutase" . . . . . 100.00 153 98.04 99.35 2.40e-101 . . . . 15713 1 9 no PDB 1BA9 . "The Solution Structure Of Reduced Monomeric Superoxide Dismutase, Nmr, 36 Structures" . . . . . 99.35 153 98.03 99.34 1.20e-100 . . . . 15713 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 5.66e-99 . . . . 15713 1 11 no PDB 1KMG . "The Solution Structure Of Monomeric Copper-Free Superoxide Dismutase" . . . . . 100.00 153 98.04 99.35 2.40e-101 . . . . 15713 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 2.41e-99 . . . . 15713 1 13 no PDB 1MFM . "Monomeric Human Sod Mutant F50eG51EE133Q AT ATOMIC Resolution" . . . . . 100.00 153 98.04 99.35 2.40e-101 . . . . 15713 1 14 no PDB 1N18 . "Thermostable Mutant Of Human Superoxide Dismutase, C6a, C111s" . . . . . 100.00 154 97.39 98.04 1.82e-99 . . . . 15713 1 15 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 2.40e-101 . . . . 15713 1 16 no PDB 1SOS . "Atomic Structures Of Wild-type And Thermostable Mutant Recombinant Human Cu, Zn Superoxide Dismutase" . . . . . 100.00 154 97.39 98.04 2.50e-99 . . . . 15713 1 17 no PDB 2AF2 . "Solution Structure Of Disulfide Reduced And Copper Depleted Human Superoxide Dismutase" . . . . . 100.00 153 97.39 98.04 2.41e-99 . . . . 15713 1 18 no PDB 2GBT . "C6aC111A CUZN SUPEROXIDE DISMUTASE" . . . . . 100.00 153 98.04 98.04 1.12e-99 . . . . 15713 1 19 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 2.41e-99 . . . . 15713 1 20 no PDB 2VR6 . "Crystal Structure Of G85r Als Mutant Of Human Cu,Zn Superoxide Dismutase (Cuznsod) At 1.3 A Resolution" . . . . . 100.00 153 97.39 97.39 1.23e-99 . . . . 15713 1 21 no PDB 2VR7 . "Crystal Structure Of G85r Als Mutant Of Human Cu,Zn Superoxide Dismutase (Cuznsod) At 1.58 A Resolution" . . . . . 100.00 154 97.39 97.39 1.27e-99 . . . . 15713 1 22 no PDB 2VR8 . "Crystal Structure Of G85r Als Mutant Of Human Cu,Zn Superoxide Dismutase (Cuznsod) At 1.36 A Resolution" . . . . . 100.00 154 97.39 97.39 1.49e-99 . . . . 15713 1 23 no PDB 2XJK . "Monomeric Human Cu,Zn Superoxide Dismutase" . . . . . 100.00 153 99.35 99.35 3.83e-102 . . . . 15713 1 24 no PDB 2XJL . "Monomeric Human Cu,Zn Superoxide Dismutase Without Cu Ligands" . . . . . 100.00 153 97.39 97.39 3.74e-99 . . . . 15713 1 25 no PDB 2ZKW . "Crystal Structure Of Human Cu-Zn Superoxide Dismutase Mutant G85r In Space Group P21" . . . . . 100.00 159 97.39 97.39 1.09e-99 . . . . 15713 1 26 no PDB 2ZKX . "Crystal Structure Of Human Cu-Zn Superoxide Dismutase Mutant G85r In Space Group I212121" . . . . . 100.00 159 97.39 97.39 1.09e-99 . . . . 15713 1 27 no PDB 3CQP . "Human Sod1 G85r Variant, Structure I" . . . . . 100.00 153 97.39 97.39 1.23e-99 . . . . 15713 1 28 no PDB 3CQQ . "Human Sod1 G85r Variant, Structure Ii" . . . . . 100.00 153 97.39 97.39 1.44e-99 . . . . 15713 1 29 no PDB 4BCY . "Monomeric Human Cu,zn Superoxide Dismutase, Mutation H43f" . . . . . 100.00 153 98.69 98.69 4.01e-101 . . . . 15713 1 30 no GB AAA72747 . "CuZn superoxide dismutase [synthetic construct]" . . . . . 100.00 154 97.39 98.04 1.82e-99 . . . . 15713 1 31 no GB AAA80237 . "HSOD-GlyProGly-A+, partial [synthetic construct]" . . . . . 100.00 171 97.39 98.04 1.12e-98 . . . . 15713 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 . 15713 1 2 . THR . 15713 1 3 . LYS . 15713 1 4 . ALA . 15713 1 5 . VAL . 15713 1 6 . ALA . 15713 1 7 . VAL . 15713 1 8 . LEU . 15713 1 9 . LYS . 15713 1 10 . GLY . 15713 1 11 . ASP . 15713 1 12 . GLY . 15713 1 13 . PRO . 15713 1 14 . VAL . 15713 1 15 . GLN . 15713 1 16 . GLY . 15713 1 17 . ILE . 15713 1 18 . ILE . 15713 1 19 . ASN . 15713 1 20 . PHE . 15713 1 21 . GLU . 15713 1 22 . GLN . 15713 1 23 . LYS . 15713 1 24 . GLU . 15713 1 25 . SER . 15713 1 26 . ASN . 15713 1 27 . GLY . 15713 1 28 . PRO . 15713 1 29 . VAL . 15713 1 30 . LYS . 15713 1 31 . VAL . 15713 1 32 . TRP . 15713 1 33 . GLY . 15713 1 34 . SER . 15713 1 35 . ILE . 15713 1 36 . LYS . 15713 1 37 . GLY . 15713 1 38 . LEU . 15713 1 39 . THR . 15713 1 40 . GLU . 15713 1 41 . GLY . 15713 1 42 . LEU . 15713 1 43 . HIS . 15713 1 44 . GLY . 15713 1 45 . PHE . 15713 1 46 . HIS . 15713 1 47 . VAL . 15713 1 48 . HIS . 15713 1 49 . GLU . 15713 1 50 . GLU . 15713 1 51 . GLU . 15713 1 52 . ASP . 15713 1 53 . ASN . 15713 1 54 . THR . 15713 1 55 . ALA . 15713 1 56 . GLY . 15713 1 57 . CYS . 15713 1 58 . THR . 15713 1 59 . SER . 15713 1 60 . ALA . 15713 1 61 . GLY . 15713 1 62 . PRO . 15713 1 63 . HIS . 15713 1 64 . PHE . 15713 1 65 . ASN . 15713 1 66 . PRO . 15713 1 67 . LEU . 15713 1 68 . SER . 15713 1 69 . ARG . 15713 1 70 . LYS . 15713 1 71 . HIS . 15713 1 72 . GLY . 15713 1 73 . GLY . 15713 1 74 . PRO . 15713 1 75 . LYS . 15713 1 76 . ASP . 15713 1 77 . GLU . 15713 1 78 . GLU . 15713 1 79 . ARG . 15713 1 80 . HIS . 15713 1 81 . VAL . 15713 1 82 . GLY . 15713 1 83 . ASP . 15713 1 84 . LEU . 15713 1 85 . ARG . 15713 1 86 . ASN . 15713 1 87 . VAL . 15713 1 88 . THR . 15713 1 89 . ALA . 15713 1 90 . ASP . 15713 1 91 . LYS . 15713 1 92 . ASP . 15713 1 93 . GLY . 15713 1 94 . VAL . 15713 1 95 . ALA . 15713 1 96 . ASP . 15713 1 97 . VAL . 15713 1 98 . SER . 15713 1 99 . ILE . 15713 1 100 . GLU . 15713 1 101 . ASP . 15713 1 102 . SER . 15713 1 103 . VAL . 15713 1 104 . ILE . 15713 1 105 . SER . 15713 1 106 . LEU . 15713 1 107 . SER . 15713 1 108 . GLY . 15713 1 109 . ASP . 15713 1 110 . HIS . 15713 1 111 . ALA . 15713 1 112 . ILE . 15713 1 113 . ILE . 15713 1 114 . GLY . 15713 1 115 . ARG . 15713 1 116 . THR . 15713 1 117 . LEU . 15713 1 118 . VAL . 15713 1 119 . VAL . 15713 1 120 . HIS . 15713 1 121 . GLU . 15713 1 122 . LYS . 15713 1 123 . ALA . 15713 1 124 . ASP . 15713 1 125 . ASP . 15713 1 126 . LEU . 15713 1 127 . GLY . 15713 1 128 . LYS . 15713 1 129 . GLY . 15713 1 130 . GLY . 15713 1 131 . ASN . 15713 1 132 . GLU . 15713 1 133 . GLU . 15713 1 134 . SER . 15713 1 135 . THR . 15713 1 136 . LYS . 15713 1 137 . THR . 15713 1 138 . GLY . 15713 1 139 . ASN . 15713 1 140 . ALA . 15713 1 141 . GLY . 15713 1 142 . SER . 15713 1 143 . ARG . 15713 1 144 . LEU . 15713 1 145 . ALA . 15713 1 146 . CYS . 15713 1 147 . GLY . 15713 1 148 . VAL . 15713 1 149 . ILE . 15713 1 150 . GLY . 15713 1 151 . ILE . 15713 1 152 . ALA . 15713 1 153 . GLN . 15713 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 15713 1 . THR 2 2 15713 1 . LYS 3 3 15713 1 . ALA 4 4 15713 1 . VAL 5 5 15713 1 . ALA 6 6 15713 1 . VAL 7 7 15713 1 . LEU 8 8 15713 1 . LYS 9 9 15713 1 . GLY 10 10 15713 1 . ASP 11 11 15713 1 . GLY 12 12 15713 1 . PRO 13 13 15713 1 . VAL 14 14 15713 1 . GLN 15 15 15713 1 . GLY 16 16 15713 1 . ILE 17 17 15713 1 . ILE 18 18 15713 1 . ASN 19 19 15713 1 . PHE 20 20 15713 1 . GLU 21 21 15713 1 . GLN 22 22 15713 1 . LYS 23 23 15713 1 . GLU 24 24 15713 1 . SER 25 25 15713 1 . ASN 26 26 15713 1 . GLY 27 27 15713 1 . PRO 28 28 15713 1 . VAL 29 29 15713 1 . LYS 30 30 15713 1 . VAL 31 31 15713 1 . TRP 32 32 15713 1 . GLY 33 33 15713 1 . SER 34 34 15713 1 . ILE 35 35 15713 1 . LYS 36 36 15713 1 . GLY 37 37 15713 1 . LEU 38 38 15713 1 . THR 39 39 15713 1 . GLU 40 40 15713 1 . GLY 41 41 15713 1 . LEU 42 42 15713 1 . HIS 43 43 15713 1 . GLY 44 44 15713 1 . PHE 45 45 15713 1 . HIS 46 46 15713 1 . VAL 47 47 15713 1 . HIS 48 48 15713 1 . GLU 49 49 15713 1 . GLU 50 50 15713 1 . GLU 51 51 15713 1 . ASP 52 52 15713 1 . ASN 53 53 15713 1 . THR 54 54 15713 1 . ALA 55 55 15713 1 . GLY 56 56 15713 1 . CYS 57 57 15713 1 . THR 58 58 15713 1 . SER 59 59 15713 1 . ALA 60 60 15713 1 . GLY 61 61 15713 1 . PRO 62 62 15713 1 . HIS 63 63 15713 1 . PHE 64 64 15713 1 . ASN 65 65 15713 1 . PRO 66 66 15713 1 . LEU 67 67 15713 1 . SER 68 68 15713 1 . ARG 69 69 15713 1 . LYS 70 70 15713 1 . HIS 71 71 15713 1 . GLY 72 72 15713 1 . GLY 73 73 15713 1 . PRO 74 74 15713 1 . LYS 75 75 15713 1 . ASP 76 76 15713 1 . GLU 77 77 15713 1 . GLU 78 78 15713 1 . ARG 79 79 15713 1 . HIS 80 80 15713 1 . VAL 81 81 15713 1 . GLY 82 82 15713 1 . ASP 83 83 15713 1 . LEU 84 84 15713 1 . ARG 85 85 15713 1 . ASN 86 86 15713 1 . VAL 87 87 15713 1 . THR 88 88 15713 1 . ALA 89 89 15713 1 . ASP 90 90 15713 1 . LYS 91 91 15713 1 . ASP 92 92 15713 1 . GLY 93 93 15713 1 . VAL 94 94 15713 1 . ALA 95 95 15713 1 . ASP 96 96 15713 1 . VAL 97 97 15713 1 . SER 98 98 15713 1 . ILE 99 99 15713 1 . GLU 100 100 15713 1 . ASP 101 101 15713 1 . SER 102 102 15713 1 . VAL 103 103 15713 1 . ILE 104 104 15713 1 . SER 105 105 15713 1 . LEU 106 106 15713 1 . SER 107 107 15713 1 . GLY 108 108 15713 1 . ASP 109 109 15713 1 . HIS 110 110 15713 1 . ALA 111 111 15713 1 . ILE 112 112 15713 1 . ILE 113 113 15713 1 . GLY 114 114 15713 1 . ARG 115 115 15713 1 . THR 116 116 15713 1 . LEU 117 117 15713 1 . VAL 118 118 15713 1 . VAL 119 119 15713 1 . HIS 120 120 15713 1 . GLU 121 121 15713 1 . LYS 122 122 15713 1 . ALA 123 123 15713 1 . ASP 124 124 15713 1 . ASP 125 125 15713 1 . LEU 126 126 15713 1 . GLY 127 127 15713 1 . LYS 128 128 15713 1 . GLY 129 129 15713 1 . GLY 130 130 15713 1 . ASN 131 131 15713 1 . GLU 132 132 15713 1 . GLU 133 133 15713 1 . SER 134 134 15713 1 . THR 135 135 15713 1 . LYS 136 136 15713 1 . THR 137 137 15713 1 . GLY 138 138 15713 1 . ASN 139 139 15713 1 . ALA 140 140 15713 1 . GLY 141 141 15713 1 . SER 142 142 15713 1 . ARG 143 143 15713 1 . LEU 144 144 15713 1 . ALA 145 145 15713 1 . CYS 146 146 15713 1 . GLY 147 147 15713 1 . VAL 148 148 15713 1 . ILE 149 149 15713 1 . GLY 150 150 15713 1 . ILE 151 151 15713 1 . ALA 152 152 15713 1 . GLN 153 153 15713 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 15713 _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 . . . . . . . . . . . . . . . . . . . . . 15713 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 15713 _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 . . . . . . 15713 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15713 _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 . . . . 15713 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 15713 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 15713 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15713 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 15713 _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 15713 1 pH 6.3 . pH 15713 1 pressure 1 . atm 15713 1 temperature 298 . K 15713 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15713 _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' . . 15713 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15713 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15713 _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 . . 15713 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15713 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 15713 _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 15713 _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 . . . 15713 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 15713 _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 . . . . . . . . . . . . . . . . 15713 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15713 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15713 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15713 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15713 1 6 '3D (HCA)CO(CA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15713 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 15713 _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 . . . . . . . . . 15713 1 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . . . . . 15713 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 15713 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 15713 _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' . . . 15713 1 2 '3D HNCO' . . . 15713 1 3 '3D HNCA' . . . 15713 1 4 '3D HNCACB' . . . 15713 1 5 '3D CBCA(CO)NH' . . . 15713 1 6 '3D (HCA)CO(CA)NH' . . . 15713 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA C C 13 173.728 0.016 . 1 . . . . 1 A C . 15713 1 2 . 1 1 1 1 ALA CA C 13 52.035 0.014 . 1 . . . . 1 A CA . 15713 1 3 . 1 1 1 1 ALA CB C 13 20.306 0.013 . 1 . . . . 1 A CB . 15713 1 4 . 1 1 2 2 THR H H 1 8.540 0.005 . 1 . . . . 2 T H . 15713 1 5 . 1 1 2 2 THR C C 13 172.387 0.008 . 1 . . . . 2 T C . 15713 1 6 . 1 1 2 2 THR CA C 13 62.640 0.040 . 1 . . . . 2 T CA . 15713 1 7 . 1 1 2 2 THR CB C 13 70.490 0.127 . 1 . . . . 2 T CB . 15713 1 8 . 1 1 2 2 THR N N 15 115.848 0.049 . 1 . . . . 2 T N . 15713 1 9 . 1 1 3 3 LYS H H 1 8.717 0.003 . 1 . . . . 3 K H . 15713 1 10 . 1 1 3 3 LYS C C 13 174.400 0.005 . 1 . . . . 3 K C . 15713 1 11 . 1 1 3 3 LYS CA C 13 55.036 0.031 . 1 . . . . 3 K CA . 15713 1 12 . 1 1 3 3 LYS CB C 13 36.600 0.012 . 1 . . . . 3 K CB . 15713 1 13 . 1 1 3 3 LYS N N 15 125.869 0.057 . 1 . . . . 3 K N . 15713 1 14 . 1 1 4 4 ALA H H 1 9.195 0.003 . 1 . . . . 4 A H . 15713 1 15 . 1 1 4 4 ALA C C 13 175.208 0.004 . 1 . . . . 4 A C . 15713 1 16 . 1 1 4 4 ALA CA C 13 50.642 0.030 . 1 . . . . 4 A CA . 15713 1 17 . 1 1 4 4 ALA CB C 13 23.706 0.039 . 1 . . . . 4 A CB . 15713 1 18 . 1 1 4 4 ALA N N 15 123.122 0.037 . 1 . . . . 4 A N . 15713 1 19 . 1 1 5 5 VAL H H 1 9.462 0.002 . 1 . . . . 5 V H . 15713 1 20 . 1 1 5 5 VAL C C 13 173.061 0.012 . 1 . . . . 5 V C . 15713 1 21 . 1 1 5 5 VAL CA C 13 60.433 0.034 . 1 . . . . 5 V CA . 15713 1 22 . 1 1 5 5 VAL CB C 13 36.458 0.007 . 1 . . . . 5 V CB . 15713 1 23 . 1 1 5 5 VAL N N 15 120.706 0.043 . 1 . . . . 5 V N . 15713 1 24 . 1 1 6 6 ALA H H 1 9.385 0.002 . 1 . . . . 6 A H . 15713 1 25 . 1 1 6 6 ALA C C 13 174.483 0.004 . 1 . . . . 6 A C . 15713 1 26 . 1 1 6 6 ALA CA C 13 50.939 0.013 . 1 . . . . 6 A CA . 15713 1 27 . 1 1 6 6 ALA CB C 13 23.372 0.034 . 1 . . . . 6 A CB . 15713 1 28 . 1 1 6 6 ALA N N 15 128.911 0.047 . 1 . . . . 6 A N . 15713 1 29 . 1 1 7 7 VAL H H 1 9.211 0.001 . 1 . . . . 7 V H . 15713 1 30 . 1 1 7 7 VAL C C 13 175.577 0.013 . 1 . . . . 7 V C . 15713 1 31 . 1 1 7 7 VAL CA C 13 62.097 0.018 . 1 . . . . 7 V CA . 15713 1 32 . 1 1 7 7 VAL CB C 13 31.747 0.032 . 1 . . . . 7 V CB . 15713 1 33 . 1 1 7 7 VAL N N 15 125.453 0.041 . 1 . . . . 7 V N . 15713 1 34 . 1 1 8 8 LEU H H 1 8.747 0.003 . 1 . . . . 8 L H . 15713 1 35 . 1 1 8 8 LEU C C 13 175.834 0.063 . 1 . . . . 8 L C . 15713 1 36 . 1 1 8 8 LEU CA C 13 54.247 0.044 . 1 . . . . 8 L CA . 15713 1 37 . 1 1 8 8 LEU CB C 13 42.941 0.032 . 1 . . . . 8 L CB . 15713 1 38 . 1 1 8 8 LEU N N 15 126.580 0.054 . 1 . . . . 8 L N . 15713 1 39 . 1 1 9 9 LYS H H 1 8.244 0.004 . 1 . . . . 9 K H . 15713 1 40 . 1 1 9 9 LYS C C 13 175.444 0.021 . 1 . . . . 9 K C . 15713 1 41 . 1 1 9 9 LYS CA C 13 55.245 0.087 . 1 . . . . 9 K CA . 15713 1 42 . 1 1 9 9 LYS CB C 13 36.487 0.026 . 1 . . . . 9 K CB . 15713 1 43 . 1 1 9 9 LYS N N 15 121.447 0.037 . 1 . . . . 9 K N . 15713 1 44 . 1 1 10 10 GLY H H 1 8.727 0.003 . 1 . . . . 10 G H . 15713 1 45 . 1 1 10 10 GLY C C 13 172.750 0.024 . 1 . . . . 10 G C . 15713 1 46 . 1 1 10 10 GLY CA C 13 45.496 0.024 . 1 . . . . 10 G CA . 15713 1 47 . 1 1 10 10 GLY N N 15 112.380 0.066 . 1 . . . . 10 G N . 15713 1 48 . 1 1 11 11 ASP H H 1 8.732 0.002 . 1 . . . . 11 D H . 15713 1 49 . 1 1 11 11 ASP C C 13 176.647 0.017 . 1 . . . . 11 D C . 15713 1 50 . 1 1 11 11 ASP CA C 13 54.671 0.023 . 1 . . . . 11 D CA . 15713 1 51 . 1 1 11 11 ASP CB C 13 41.046 0.007 . 1 . . . . 11 D CB . 15713 1 52 . 1 1 11 11 ASP N N 15 121.133 0.046 . 1 . . . . 11 D N . 15713 1 53 . 1 1 12 12 GLY H H 1 8.125 0.003 . 1 . . . . 12 G H . 15713 1 54 . 1 1 12 12 GLY C C 13 173.552 0.030 . 1 . . . . 12 G C . 15713 1 55 . 1 1 12 12 GLY CA C 13 44.439 0.015 . 1 . . . . 12 G CA . 15713 1 56 . 1 1 12 12 GLY N N 15 110.419 0.054 . 1 . . . . 12 G N . 15713 1 57 . 1 1 13 13 PRO C C 13 176.596 0.019 . 1 . . . . 13 P C . 15713 1 58 . 1 1 13 13 PRO CA C 13 63.475 0.019 . 1 . . . . 13 P CA . 15713 1 59 . 1 1 13 13 PRO CB C 13 32.686 0.030 . 1 . . . . 13 P CB . 15713 1 60 . 1 1 14 14 VAL H H 1 7.428 0.003 . 1 . . . . 14 V H . 15713 1 61 . 1 1 14 14 VAL C C 13 175.931 0.005 . 1 . . . . 14 V C . 15713 1 62 . 1 1 14 14 VAL CA C 13 63.119 0.088 . 1 . . . . 14 V CA . 15713 1 63 . 1 1 14 14 VAL CB C 13 30.691 0.085 . 1 . . . . 14 V CB . 15713 1 64 . 1 1 14 14 VAL N N 15 120.668 0.055 . 1 . . . . 14 V N . 15713 1 65 . 1 1 15 15 GLN H H 1 8.035 0.006 . 1 . . . . 15 Q H . 15713 1 66 . 1 1 15 15 GLN C C 13 174.249 0.003 . 1 . . . . 15 Q C . 15713 1 67 . 1 1 15 15 GLN CA C 13 53.992 0.053 . 1 . . . . 15 Q CA . 15713 1 68 . 1 1 15 15 GLN CB C 13 32.646 0.030 . 1 . . . . 15 Q CB . 15713 1 69 . 1 1 15 15 GLN N N 15 123.317 0.078 . 1 . . . . 15 Q N . 15713 1 70 . 1 1 16 16 GLY H H 1 8.311 0.004 . 1 . . . . 16 G H . 15713 1 71 . 1 1 16 16 GLY C C 13 170.875 0.030 . 1 . . . . 16 G C . 15713 1 72 . 1 1 16 16 GLY CA C 13 46.722 0.023 . 1 . . . . 16 G CA . 15713 1 73 . 1 1 16 16 GLY N N 15 107.575 0.050 . 1 . . . . 16 G N . 15713 1 74 . 1 1 17 17 ILE H H 1 8.022 0.003 . 1 . . . . 17 I H . 15713 1 75 . 1 1 17 17 ILE C C 13 174.021 0.015 . 1 . . . . 17 I C . 15713 1 76 . 1 1 17 17 ILE CA C 13 61.229 0.055 . 1 . . . . 17 I CA . 15713 1 77 . 1 1 17 17 ILE CB C 13 41.103 0.048 . 1 . . . . 17 I CB . 15713 1 78 . 1 1 17 17 ILE N N 15 120.654 0.040 . 1 . . . . 17 I N . 15713 1 79 . 1 1 18 18 ILE H H 1 8.780 0.005 . 1 . . . . 18 I H . 15713 1 80 . 1 1 18 18 ILE C C 13 172.526 0.001 . 1 . . . . 18 I C . 15713 1 81 . 1 1 18 18 ILE CA C 13 57.023 0.023 . 1 . . . . 18 I CA . 15713 1 82 . 1 1 18 18 ILE CB C 13 37.651 0.052 . 1 . . . . 18 I CB . 15713 1 83 . 1 1 18 18 ILE N N 15 126.344 0.038 . 1 . . . . 18 I N . 15713 1 84 . 1 1 19 19 ASN H H 1 8.773 0.003 . 1 . . . . 19 N H . 15713 1 85 . 1 1 19 19 ASN C C 13 172.192 0.005 . 1 . . . . 19 N C . 15713 1 86 . 1 1 19 19 ASN CA C 13 52.377 0.017 . 1 . . . . 19 N CA . 15713 1 87 . 1 1 19 19 ASN CB C 13 40.389 0.027 . 1 . . . . 19 N CB . 15713 1 88 . 1 1 19 19 ASN N N 15 124.408 0.067 . 1 . . . . 19 N N . 15713 1 89 . 1 1 20 20 PHE H H 1 8.506 0.004 . 1 . . . . 20 F H . 15713 1 90 . 1 1 20 20 PHE C C 13 176.243 0.009 . 1 . . . . 20 F C . 15713 1 91 . 1 1 20 20 PHE CA C 13 55.288 0.024 . 1 . . . . 20 F CA . 15713 1 92 . 1 1 20 20 PHE CB C 13 43.211 0.009 . 1 . . . . 20 F CB . 15713 1 93 . 1 1 20 20 PHE N N 15 115.094 0.055 . 1 . . . . 20 F N . 15713 1 94 . 1 1 21 21 GLU H H 1 9.622 0.003 . 1 . . . . 21 E H . 15713 1 95 . 1 1 21 21 GLU C C 13 173.695 0.003 . 1 . . . . 21 E C . 15713 1 96 . 1 1 21 21 GLU CA C 13 56.154 0.039 . 1 . . . . 21 E CA . 15713 1 97 . 1 1 21 21 GLU CB C 13 34.531 0.015 . 1 . . . . 21 E CB . 15713 1 98 . 1 1 21 21 GLU N N 15 122.316 0.042 . 1 . . . . 21 E N . 15713 1 99 . 1 1 22 22 GLN H H 1 9.193 0.004 . 1 . . . . 22 Q H . 15713 1 100 . 1 1 22 22 GLN C C 13 174.613 0.040 . 1 . . . . 22 Q C . 15713 1 101 . 1 1 22 22 GLN CA C 13 54.576 0.011 . 1 . . . . 22 Q CA . 15713 1 102 . 1 1 22 22 GLN CB C 13 32.487 0.030 . 1 . . . . 22 Q CB . 15713 1 103 . 1 1 22 22 GLN N N 15 129.807 0.063 . 1 . . . . 22 Q N . 15713 1 104 . 1 1 23 23 LYS H H 1 9.212 0.006 . 1 . . . . 23 K H . 15713 1 105 . 1 1 23 23 LYS C C 13 176.193 0.016 . 1 . . . . 23 K C . 15713 1 106 . 1 1 23 23 LYS CA C 13 59.731 0.024 . 1 . . . . 23 K CA . 15713 1 107 . 1 1 23 23 LYS CB C 13 33.232 0.030 . 1 . . . . 23 K CB . 15713 1 108 . 1 1 23 23 LYS N N 15 129.949 0.064 . 1 . . . . 23 K N . 15713 1 109 . 1 1 24 24 GLU H H 1 8.140 0.002 . 1 . . . . 24 E H . 15713 1 110 . 1 1 24 24 GLU C C 13 177.291 0.001 . 1 . . . . 24 E C . 15713 1 111 . 1 1 24 24 GLU CA C 13 54.416 0.025 . 1 . . . . 24 E CA . 15713 1 112 . 1 1 24 24 GLU CB C 13 32.451 0.030 . 1 . . . . 24 E CB . 15713 1 113 . 1 1 24 24 GLU N N 15 115.670 0.028 . 1 . . . . 24 E N . 15713 1 114 . 1 1 25 25 SER H H 1 8.848 0.003 . 1 . . . . 25 S H . 15713 1 115 . 1 1 25 25 SER C C 13 174.517 0.015 . 1 . . . . 25 S C . 15713 1 116 . 1 1 25 25 SER CA C 13 61.189 0.036 . 1 . . . . 25 S CA . 15713 1 117 . 1 1 25 25 SER CB C 13 62.816 0.011 . 1 . . . . 25 S CB . 15713 1 118 . 1 1 25 25 SER N N 15 118.323 0.029 . 1 . . . . 25 S N . 15713 1 119 . 1 1 26 26 ASN H H 1 8.339 0.004 . 1 . . . . 26 N H . 15713 1 120 . 1 1 26 26 ASN C C 13 175.104 0.005 . 1 . . . . 26 N C . 15713 1 121 . 1 1 26 26 ASN CA C 13 53.006 0.011 . 1 . . . . 26 N CA . 15713 1 122 . 1 1 26 26 ASN CB C 13 38.138 0.063 . 1 . . . . 26 N CB . 15713 1 123 . 1 1 26 26 ASN N N 15 117.047 0.024 . 1 . . . . 26 N N . 15713 1 124 . 1 1 27 27 GLY H H 1 7.932 0.002 . 1 . . . . 27 G H . 15713 1 125 . 1 1 27 27 GLY CA C 13 44.629 0.014 . 1 . . . . 27 G CA . 15713 1 126 . 1 1 27 27 GLY N N 15 108.074 0.029 . 1 . . . . 27 G N . 15713 1 127 . 1 1 28 28 PRO C C 13 176.215 0.030 . 1 . . . . 28 P C . 15713 1 128 . 1 1 28 28 PRO CA C 13 63.011 0.027 . 1 . . . . 28 P CA . 15713 1 129 . 1 1 28 28 PRO CB C 13 33.033 0.013 . 1 . . . . 28 P CB . 15713 1 130 . 1 1 29 29 VAL H H 1 8.911 0.004 . 1 . . . . 29 V H . 15713 1 131 . 1 1 29 29 VAL C C 13 175.209 0.004 . 1 . . . . 29 V C . 15713 1 132 . 1 1 29 29 VAL CA C 13 61.216 0.059 . 1 . . . . 29 V CA . 15713 1 133 . 1 1 29 29 VAL CB C 13 33.600 0.033 . 1 . . . . 29 V CB . 15713 1 134 . 1 1 29 29 VAL N N 15 121.498 0.050 . 1 . . . . 29 V N . 15713 1 135 . 1 1 30 30 LYS H H 1 9.202 0.005 . 1 . . . . 30 K H . 15713 1 136 . 1 1 30 30 LYS C C 13 175.233 0.002 . 1 . . . . 30 K C . 15713 1 137 . 1 1 30 30 LYS CA C 13 56.024 0.011 . 1 . . . . 30 K CA . 15713 1 138 . 1 1 30 30 LYS CB C 13 34.283 0.047 . 1 . . . . 30 K CB . 15713 1 139 . 1 1 30 30 LYS N N 15 128.692 0.039 . 1 . . . . 30 K N . 15713 1 140 . 1 1 31 31 VAL H H 1 9.219 0.004 . 1 . . . . 31 V H . 15713 1 141 . 1 1 31 31 VAL C C 13 175.382 0.019 . 1 . . . . 31 V C . 15713 1 142 . 1 1 31 31 VAL CA C 13 60.598 0.027 . 1 . . . . 31 V CA . 15713 1 143 . 1 1 31 31 VAL CB C 13 33.468 0.056 . 1 . . . . 31 V CB . 15713 1 144 . 1 1 31 31 VAL N N 15 127.046 0.048 . 1 . . . . 31 V N . 15713 1 145 . 1 1 32 32 TRP H H 1 8.984 0.003 . 1 . . . . 32 W H . 15713 1 146 . 1 1 32 32 TRP C C 13 173.449 0.004 . 1 . . . . 32 W C . 15713 1 147 . 1 1 32 32 TRP CA C 13 56.065 0.012 . 1 . . . . 32 W CA . 15713 1 148 . 1 1 32 32 TRP CB C 13 32.302 0.005 . 1 . . . . 32 W CB . 15713 1 149 . 1 1 32 32 TRP N N 15 125.479 0.061 . 1 . . . . 32 W N . 15713 1 150 . 1 1 33 33 GLY H H 1 8.557 0.006 . 1 . . . . 33 G H . 15713 1 151 . 1 1 33 33 GLY C C 13 171.372 0.030 . 1 . . . . 33 G C . 15713 1 152 . 1 1 33 33 GLY CA C 13 44.786 0.032 . 1 . . . . 33 G CA . 15713 1 153 . 1 1 33 33 GLY N N 15 108.625 0.069 . 1 . . . . 33 G N . 15713 1 154 . 1 1 34 34 SER H H 1 7.842 0.003 . 1 . . . . 34 S H . 15713 1 155 . 1 1 34 34 SER C C 13 172.859 0.009 . 1 . . . . 34 S C . 15713 1 156 . 1 1 34 34 SER CA C 13 57.103 0.052 . 1 . . . . 34 S CA . 15713 1 157 . 1 1 34 34 SER CB C 13 65.494 0.019 . 1 . . . . 34 S CB . 15713 1 158 . 1 1 34 34 SER N N 15 113.746 0.034 . 1 . . . . 34 S N . 15713 1 159 . 1 1 35 35 ILE H H 1 8.644 0.004 . 1 . . . . 35 I H . 15713 1 160 . 1 1 35 35 ILE C C 13 173.099 0.015 . 1 . . . . 35 I C . 15713 1 161 . 1 1 35 35 ILE CA C 13 60.210 0.027 . 1 . . . . 35 I CA . 15713 1 162 . 1 1 35 35 ILE CB C 13 41.236 0.041 . 1 . . . . 35 I CB . 15713 1 163 . 1 1 35 35 ILE N N 15 124.123 0.051 . 1 . . . . 35 I N . 15713 1 164 . 1 1 36 36 LYS H H 1 9.031 0.003 . 1 . . . . 36 K H . 15713 1 165 . 1 1 36 36 LYS C C 13 175.494 0.010 . 1 . . . . 36 K C . 15713 1 166 . 1 1 36 36 LYS CA C 13 54.522 0.028 . 1 . . . . 36 K CA . 15713 1 167 . 1 1 36 36 LYS CB C 13 35.282 0.044 . 1 . . . . 36 K CB . 15713 1 168 . 1 1 36 36 LYS N N 15 124.254 0.055 . 1 . . . . 36 K N . 15713 1 169 . 1 1 37 37 GLY H H 1 8.270 0.003 . 1 . . . . 37 G H . 15713 1 170 . 1 1 37 37 GLY C C 13 174.769 0.030 . 1 . . . . 37 G C . 15713 1 171 . 1 1 37 37 GLY CA C 13 45.684 0.031 . 1 . . . . 37 G CA . 15713 1 172 . 1 1 37 37 GLY N N 15 106.126 0.055 . 1 . . . . 37 G N . 15713 1 173 . 1 1 38 38 LEU H H 1 8.237 0.003 . 1 . . . . 38 L H . 15713 1 174 . 1 1 38 38 LEU C C 13 177.031 0.005 . 1 . . . . 38 L C . 15713 1 175 . 1 1 38 38 LEU CA C 13 53.553 0.020 . 1 . . . . 38 L CA . 15713 1 176 . 1 1 38 38 LEU CB C 13 44.346 0.025 . 1 . . . . 38 L CB . 15713 1 177 . 1 1 38 38 LEU N N 15 120.764 0.049 . 1 . . . . 38 L N . 15713 1 178 . 1 1 39 39 THR H H 1 8.219 0.003 . 1 . . . . 39 T H . 15713 1 179 . 1 1 39 39 THR C C 13 176.045 0.008 . 1 . . . . 39 T C . 15713 1 180 . 1 1 39 39 THR CA C 13 61.275 0.030 . 1 . . . . 39 T CA . 15713 1 181 . 1 1 39 39 THR CB C 13 69.879 0.063 . 1 . . . . 39 T CB . 15713 1 182 . 1 1 39 39 THR N N 15 110.589 0.047 . 1 . . . . 39 T N . 15713 1 183 . 1 1 40 40 GLU H H 1 8.742 0.002 . 1 . . . . 40 E H . 15713 1 184 . 1 1 40 40 GLU C C 13 176.040 0.030 . 1 . . . . 40 E C . 15713 1 185 . 1 1 40 40 GLU CA C 13 57.742 0.071 . 1 . . . . 40 E CA . 15713 1 186 . 1 1 40 40 GLU CB C 13 30.459 0.019 . 1 . . . . 40 E CB . 15713 1 187 . 1 1 40 40 GLU N N 15 126.079 0.053 . 1 . . . . 40 E N . 15713 1 188 . 1 1 41 41 GLY H H 1 8.696 0.004 . 1 . . . . 41 G H . 15713 1 189 . 1 1 41 41 GLY C C 13 178.360 0.030 . 1 . . . . 41 G C . 15713 1 190 . 1 1 41 41 GLY CA C 13 43.280 0.006 . 1 . . . . 41 G CA . 15713 1 191 . 1 1 41 41 GLY N N 15 113.636 0.074 . 1 . . . . 41 G N . 15713 1 192 . 1 1 42 42 LEU H H 1 7.587 0.030 . 1 . . . . 42 L H . 15713 1 193 . 1 1 42 42 LEU N N 15 112.407 0.030 . 1 . . . . 42 L N . 15713 1 194 . 1 1 46 46 HIS C C 13 173.227 0.030 . 1 . . . . 46 H C . 15713 1 195 . 1 1 47 47 VAL H H 1 8.836 0.008 . 1 . . . . 47 V H . 15713 1 196 . 1 1 47 47 VAL C C 13 175.679 0.026 . 1 . . . . 47 V C . 15713 1 197 . 1 1 47 47 VAL CA C 13 61.651 0.006 . 1 . . . . 47 V CA . 15713 1 198 . 1 1 47 47 VAL CB C 13 32.248 0.008 . 1 . . . . 47 V CB . 15713 1 199 . 1 1 47 47 VAL N N 15 122.183 0.052 . 1 . . . . 47 V N . 15713 1 200 . 1 1 48 48 HIS H H 1 9.518 0.004 . 1 . . . . 48 H H . 15713 1 201 . 1 1 48 48 HIS C C 13 174.653 0.022 . 1 . . . . 48 H C . 15713 1 202 . 1 1 48 48 HIS CA C 13 55.795 0.067 . 1 . . . . 48 H CA . 15713 1 203 . 1 1 48 48 HIS CB C 13 31.861 0.112 . 1 . . . . 48 H CB . 15713 1 204 . 1 1 48 48 HIS N N 15 128.166 0.028 . 1 . . . . 48 H N . 15713 1 205 . 1 1 49 49 GLU H H 1 8.715 0.004 . 1 . . . . 49 E H . 15713 1 206 . 1 1 49 49 GLU C C 13 175.430 0.030 . 1 . . . . 49 E C . 15713 1 207 . 1 1 49 49 GLU CA C 13 56.428 0.045 . 1 . . . . 49 E CA . 15713 1 208 . 1 1 49 49 GLU CB C 13 30.656 0.030 . 1 . . . . 49 E CB . 15713 1 209 . 1 1 49 49 GLU N N 15 123.868 0.077 . 1 . . . . 49 E N . 15713 1 210 . 1 1 50 50 GLU H H 1 8.648 0.006 . 1 . . . . 50 E H . 15713 1 211 . 1 1 50 50 GLU C C 13 176.074 0.008 . 1 . . . . 50 E C . 15713 1 212 . 1 1 50 50 GLU CA C 13 56.369 0.033 . 1 . . . . 50 E CA . 15713 1 213 . 1 1 50 50 GLU CB C 13 30.667 0.048 . 1 . . . . 50 E CB . 15713 1 214 . 1 1 50 50 GLU N N 15 122.131 0.051 . 1 . . . . 50 E N . 15713 1 215 . 1 1 51 51 GLU H H 1 8.597 0.002 . 1 . . . . 51 E H . 15713 1 216 . 1 1 51 51 GLU C C 13 176.035 0.010 . 1 . . . . 51 E C . 15713 1 217 . 1 1 51 51 GLU CA C 13 56.906 0.002 . 1 . . . . 51 E CA . 15713 1 218 . 1 1 51 51 GLU CB C 13 30.635 0.029 . 1 . . . . 51 E CB . 15713 1 219 . 1 1 51 51 GLU N N 15 121.804 0.029 . 1 . . . . 51 E N . 15713 1 220 . 1 1 52 52 ASP H H 1 8.300 0.009 . 1 . . . . 52 D H . 15713 1 221 . 1 1 52 52 ASP C C 13 176.065 0.008 . 1 . . . . 52 D C . 15713 1 222 . 1 1 52 52 ASP CA C 13 54.169 0.054 . 1 . . . . 52 D CA . 15713 1 223 . 1 1 52 52 ASP CB C 13 41.265 0.032 . 1 . . . . 52 D CB . 15713 1 224 . 1 1 52 52 ASP N N 15 120.099 0.108 . 1 . . . . 52 D N . 15713 1 225 . 1 1 53 53 ASN H H 1 8.489 0.001 . 1 . . . . 53 N H . 15713 1 226 . 1 1 53 53 ASN C C 13 176.000 0.032 . 1 . . . . 53 N C . 15713 1 227 . 1 1 53 53 ASN CA C 13 53.812 0.047 . 1 . . . . 53 N CA . 15713 1 228 . 1 1 53 53 ASN CB C 13 38.737 0.015 . 1 . . . . 53 N CB . 15713 1 229 . 1 1 53 53 ASN N N 15 119.391 0.027 . 1 . . . . 53 N N . 15713 1 230 . 1 1 54 54 THR H H 1 8.248 0.003 . 1 . . . . 54 T H . 15713 1 231 . 1 1 54 54 THR C C 13 174.843 0.011 . 1 . . . . 54 T C . 15713 1 232 . 1 1 54 54 THR CA C 13 62.864 0.063 . 1 . . . . 54 T CA . 15713 1 233 . 1 1 54 54 THR CB C 13 69.771 0.038 . 1 . . . . 54 T CB . 15713 1 234 . 1 1 54 54 THR N N 15 113.372 0.040 . 1 . . . . 54 T N . 15713 1 235 . 1 1 55 55 ALA H H 1 8.169 0.002 . 1 . . . . 55 A H . 15713 1 236 . 1 1 55 55 ALA C C 13 178.085 0.040 . 1 . . . . 55 A C . 15713 1 237 . 1 1 55 55 ALA CA C 13 52.820 0.024 . 1 . . . . 55 A CA . 15713 1 238 . 1 1 55 55 ALA CB C 13 19.048 0.049 . 1 . . . . 55 A CB . 15713 1 239 . 1 1 55 55 ALA N N 15 125.260 0.042 . 1 . . . . 55 A N . 15713 1 240 . 1 1 56 56 GLY H H 1 8.186 0.005 . 1 . . . . 56 G H . 15713 1 241 . 1 1 56 56 GLY C C 13 174.401 0.030 . 1 . . . . 56 G C . 15713 1 242 . 1 1 56 56 GLY CA C 13 45.607 0.039 . 1 . . . . 56 G CA . 15713 1 243 . 1 1 56 56 GLY N N 15 107.438 0.054 . 1 . . . . 56 G N . 15713 1 244 . 1 1 57 57 CYS H H 1 8.590 0.004 . 1 . . . . 57 C H . 15713 1 245 . 1 1 57 57 CYS C C 13 174.774 0.036 . 1 . . . . 57 C C . 15713 1 246 . 1 1 57 57 CYS CA C 13 55.949 0.031 . 1 . . . . 57 C CA . 15713 1 247 . 1 1 57 57 CYS CB C 13 41.040 0.008 . 1 . . . . 57 C CB . 15713 1 248 . 1 1 57 57 CYS N N 15 119.056 0.047 . 1 . . . . 57 C N . 15713 1 249 . 1 1 58 58 THR H H 1 8.138 0.003 . 1 . . . . 58 T H . 15713 1 250 . 1 1 58 58 THR C C 13 174.479 0.035 . 1 . . . . 58 T C . 15713 1 251 . 1 1 58 58 THR CA C 13 62.093 0.032 . 1 . . . . 58 T CA . 15713 1 252 . 1 1 58 58 THR CB C 13 69.958 0.022 . 1 . . . . 58 T CB . 15713 1 253 . 1 1 58 58 THR N N 15 114.215 0.092 . 1 . . . . 58 T N . 15713 1 254 . 1 1 59 59 SER H H 1 8.378 0.003 . 1 . . . . 59 S H . 15713 1 255 . 1 1 59 59 SER C C 13 174.103 0.022 . 1 . . . . 59 S C . 15713 1 256 . 1 1 59 59 SER CA C 13 58.509 0.034 . 1 . . . . 59 S CA . 15713 1 257 . 1 1 59 59 SER CB C 13 63.883 0.029 . 1 . . . . 59 S CB . 15713 1 258 . 1 1 59 59 SER N N 15 118.209 0.041 . 1 . . . . 59 S N . 15713 1 259 . 1 1 60 60 ALA H H 1 8.233 0.003 . 1 . . . . 60 A H . 15713 1 260 . 1 1 60 60 ALA C C 13 177.569 0.001 . 1 . . . . 60 A C . 15713 1 261 . 1 1 60 60 ALA CA C 13 52.464 0.018 . 1 . . . . 60 A CA . 15713 1 262 . 1 1 60 60 ALA CB C 13 19.633 0.026 . 1 . . . . 60 A CB . 15713 1 263 . 1 1 60 60 ALA N N 15 125.434 0.036 . 1 . . . . 60 A N . 15713 1 264 . 1 1 61 61 GLY H H 1 8.139 0.003 . 1 . . . . 61 G H . 15713 1 265 . 1 1 61 61 GLY C C 13 171.912 0.030 . 1 . . . . 61 G C . 15713 1 266 . 1 1 61 61 GLY CA C 13 44.682 0.005 . 1 . . . . 61 G CA . 15713 1 267 . 1 1 61 61 GLY N N 15 107.843 0.032 . 1 . . . . 61 G N . 15713 1 268 . 1 1 62 62 PRO C C 13 176.876 0.003 . 1 . . . . 62 P C . 15713 1 269 . 1 1 62 62 PRO CA C 13 63.344 0.023 . 1 . . . . 62 P CA . 15713 1 270 . 1 1 62 62 PRO CB C 13 32.139 0.011 . 1 . . . . 62 P CB . 15713 1 271 . 1 1 63 63 HIS H H 1 8.462 0.002 . 1 . . . . 63 H H . 15713 1 272 . 1 1 63 63 HIS C C 13 174.343 0.015 . 1 . . . . 63 H C . 15713 1 273 . 1 1 63 63 HIS CA C 13 55.560 0.015 . 1 . . . . 63 H CA . 15713 1 274 . 1 1 63 63 HIS CB C 13 29.755 0.069 . 1 . . . . 63 H CB . 15713 1 275 . 1 1 63 63 HIS N N 15 118.571 0.038 . 1 . . . . 63 H N . 15713 1 276 . 1 1 64 64 PHE H H 1 8.141 0.004 . 1 . . . . 64 F H . 15713 1 277 . 1 1 64 64 PHE C C 13 174.448 0.022 . 1 . . . . 64 F C . 15713 1 278 . 1 1 64 64 PHE CA C 13 57.680 0.033 . 1 . . . . 64 F CA . 15713 1 279 . 1 1 64 64 PHE CB C 13 39.886 0.029 . 1 . . . . 64 F CB . 15713 1 280 . 1 1 64 64 PHE N N 15 121.786 0.034 . 1 . . . . 64 F N . 15713 1 281 . 1 1 65 65 ASN H H 1 8.422 0.002 . 1 . . . . 65 N H . 15713 1 282 . 1 1 65 65 ASN C C 13 173.360 0.030 . 1 . . . . 65 N C . 15713 1 283 . 1 1 65 65 ASN CA C 13 50.468 0.005 . 1 . . . . 65 N CA . 15713 1 284 . 1 1 65 65 ASN CB C 13 39.215 0.030 . 1 . . . . 65 N CB . 15713 1 285 . 1 1 65 65 ASN N N 15 123.168 0.029 . 1 . . . . 65 N N . 15713 1 286 . 1 1 66 66 PRO C C 13 177.116 0.005 . 1 . . . . 66 P C . 15713 1 287 . 1 1 66 66 PRO CA C 13 63.757 0.024 . 1 . . . . 66 P CA . 15713 1 288 . 1 1 66 66 PRO CB C 13 32.195 0.011 . 1 . . . . 66 P CB . 15713 1 289 . 1 1 67 67 LEU H H 1 8.072 0.002 . 1 . . . . 67 L H . 15713 1 290 . 1 1 67 67 LEU C C 13 177.657 0.004 . 1 . . . . 67 L C . 15713 1 291 . 1 1 67 67 LEU CA C 13 55.390 0.019 . 1 . . . . 67 L CA . 15713 1 292 . 1 1 67 67 LEU CB C 13 41.736 0.017 . 1 . . . . 67 L CB . 15713 1 293 . 1 1 67 67 LEU N N 15 119.476 0.021 . 1 . . . . 67 L N . 15713 1 294 . 1 1 68 68 SER H H 1 7.901 0.001 . 1 . . . . 68 S H . 15713 1 295 . 1 1 68 68 SER C C 13 174.590 0.015 . 1 . . . . 68 S C . 15713 1 296 . 1 1 68 68 SER CA C 13 58.581 0.023 . 1 . . . . 68 S CA . 15713 1 297 . 1 1 68 68 SER CB C 13 63.798 0.011 . 1 . . . . 68 S CB . 15713 1 298 . 1 1 68 68 SER N N 15 115.238 0.026 . 1 . . . . 68 S N . 15713 1 299 . 1 1 69 69 ARG H H 1 8.173 0.004 . 1 . . . . 69 R H . 15713 1 300 . 1 1 69 69 ARG C C 13 176.131 0.021 . 1 . . . . 69 R C . 15713 1 301 . 1 1 69 69 ARG CA C 13 56.059 0.002 . 1 . . . . 69 R CA . 15713 1 302 . 1 1 69 69 ARG CB C 13 30.725 0.038 . 1 . . . . 69 R CB . 15713 1 303 . 1 1 69 69 ARG N N 15 122.710 0.028 . 1 . . . . 69 R N . 15713 1 304 . 1 1 70 70 LYS H H 1 8.299 0.004 . 1 . . . . 70 K H . 15713 1 305 . 1 1 70 70 LYS C C 13 176.368 0.008 . 1 . . . . 70 K C . 15713 1 306 . 1 1 70 70 LYS CA C 13 56.451 0.008 . 1 . . . . 70 K CA . 15713 1 307 . 1 1 70 70 LYS CB C 13 33.004 0.031 . 1 . . . . 70 K CB . 15713 1 308 . 1 1 70 70 LYS N N 15 122.203 0.056 . 1 . . . . 70 K N . 15713 1 309 . 1 1 71 71 HIS H H 1 8.448 0.005 . 1 . . . . 71 H H . 15713 1 310 . 1 1 71 71 HIS C C 13 175.293 0.009 . 1 . . . . 71 H C . 15713 1 311 . 1 1 71 71 HIS CA C 13 55.844 0.035 . 1 . . . . 71 H CA . 15713 1 312 . 1 1 71 71 HIS CB C 13 30.119 0.101 . 1 . . . . 71 H CB . 15713 1 313 . 1 1 71 71 HIS N N 15 120.102 0.066 . 1 . . . . 71 H N . 15713 1 314 . 1 1 72 72 GLY H H 1 8.504 0.005 . 1 . . . . 72 G H . 15713 1 315 . 1 1 72 72 GLY C C 13 174.206 0.005 . 1 . . . . 72 G C . 15713 1 316 . 1 1 72 72 GLY CA C 13 45.224 0.003 . 1 . . . . 72 G CA . 15713 1 317 . 1 1 72 72 GLY N N 15 110.598 0.051 . 1 . . . . 72 G N . 15713 1 318 . 1 1 73 73 GLY H H 1 8.295 0.003 . 1 . . . . 73 G H . 15713 1 319 . 1 1 73 73 GLY C C 13 171.987 0.030 . 1 . . . . 73 G C . 15713 1 320 . 1 1 73 73 GLY CA C 13 44.596 0.010 . 1 . . . . 73 G CA . 15713 1 321 . 1 1 73 73 GLY N N 15 109.148 0.047 . 1 . . . . 73 G N . 15713 1 322 . 1 1 74 74 PRO C C 13 177.377 0.030 . 1 . . . . 74 P C . 15713 1 323 . 1 1 74 74 PRO CA C 13 63.553 0.036 . 1 . . . . 74 P CA . 15713 1 324 . 1 1 74 74 PRO CB C 13 32.267 0.010 . 1 . . . . 74 P CB . 15713 1 325 . 1 1 75 75 LYS H H 1 8.474 0.004 . 1 . . . . 75 K H . 15713 1 326 . 1 1 75 75 LYS C C 13 176.528 0.003 . 1 . . . . 75 K C . 15713 1 327 . 1 1 75 75 LYS CA C 13 56.482 0.037 . 1 . . . . 75 K CA . 15713 1 328 . 1 1 75 75 LYS CB C 13 32.805 0.019 . 1 . . . . 75 K CB . 15713 1 329 . 1 1 75 75 LYS N N 15 120.610 0.054 . 1 . . . . 75 K N . 15713 1 330 . 1 1 76 76 ASP H H 1 8.272 0.003 . 1 . . . . 76 D H . 15713 1 331 . 1 1 76 76 ASP C C 13 176.252 0.030 . 1 . . . . 76 D C . 15713 1 332 . 1 1 76 76 ASP CA C 13 54.837 0.023 . 1 . . . . 76 D CA . 15713 1 333 . 1 1 76 76 ASP CB C 13 41.162 0.007 . 1 . . . . 76 D CB . 15713 1 334 . 1 1 76 76 ASP N N 15 121.275 0.099 . 1 . . . . 76 D N . 15713 1 335 . 1 1 77 77 GLU H H 1 8.309 0.003 . 1 . . . . 77 E H . 15713 1 336 . 1 1 77 77 GLU C C 13 176.230 0.017 . 1 . . . . 77 E C . 15713 1 337 . 1 1 77 77 GLU CA C 13 56.670 0.018 . 1 . . . . 77 E CA . 15713 1 338 . 1 1 77 77 GLU CB C 13 30.439 0.029 . 1 . . . . 77 E CB . 15713 1 339 . 1 1 77 77 GLU N N 15 120.502 0.025 . 1 . . . . 77 E N . 15713 1 340 . 1 1 78 78 GLU H H 1 8.277 0.002 . 1 . . . . 78 E H . 15713 1 341 . 1 1 78 78 GLU C C 13 175.577 0.030 . 1 . . . . 78 E C . 15713 1 342 . 1 1 78 78 GLU CA C 13 56.461 0.030 . 1 . . . . 78 E CA . 15713 1 343 . 1 1 78 78 GLU CB C 13 30.224 0.013 . 1 . . . . 78 E CB . 15713 1 344 . 1 1 78 78 GLU N N 15 121.496 0.073 . 1 . . . . 78 E N . 15713 1 345 . 1 1 79 79 ARG H H 1 8.257 0.002 . 1 . . . . 79 R H . 15713 1 346 . 1 1 79 79 ARG C C 13 175.597 0.020 . 1 . . . . 79 R C . 15713 1 347 . 1 1 79 79 ARG CA C 13 55.705 0.017 . 1 . . . . 79 R CA . 15713 1 348 . 1 1 79 79 ARG CB C 13 31.329 0.016 . 1 . . . . 79 R CB . 15713 1 349 . 1 1 79 79 ARG N N 15 121.774 0.050 . 1 . . . . 79 R N . 15713 1 350 . 1 1 80 80 HIS H H 1 8.504 0.006 . 1 . . . . 80 H H . 15713 1 351 . 1 1 80 80 HIS C C 13 174.522 0.030 . 1 . . . . 80 H C . 15713 1 352 . 1 1 80 80 HIS CA C 13 55.001 0.035 . 1 . . . . 80 H CA . 15713 1 353 . 1 1 80 80 HIS CB C 13 29.993 0.030 . 1 . . . . 80 H CB . 15713 1 354 . 1 1 80 80 HIS N N 15 120.177 0.027 . 1 . . . . 80 H N . 15713 1 355 . 1 1 85 85 ARG C C 13 175.210 0.030 . 1 . . . . 85 R C . 15713 1 356 . 1 1 85 85 ARG CA C 13 57.328 0.030 . 1 . . . . 85 R CA . 15713 1 357 . 1 1 86 86 ASN H H 1 8.045 0.007 . 1 . . . . 86 N H . 15713 1 358 . 1 1 86 86 ASN C C 13 175.802 0.011 . 1 . . . . 86 N C . 15713 1 359 . 1 1 86 86 ASN CA C 13 53.299 0.034 . 1 . . . . 86 N CA . 15713 1 360 . 1 1 86 86 ASN CB C 13 43.545 0.001 . 1 . . . . 86 N CB . 15713 1 361 . 1 1 86 86 ASN N N 15 115.267 0.057 . 1 . . . . 86 N N . 15713 1 362 . 1 1 87 87 VAL H H 1 8.845 0.006 . 1 . . . . 87 V H . 15713 1 363 . 1 1 87 87 VAL C C 13 174.323 0.020 . 1 . . . . 87 V C . 15713 1 364 . 1 1 87 87 VAL CA C 13 59.476 0.070 . 1 . . . . 87 V CA . 15713 1 365 . 1 1 87 87 VAL CB C 13 33.442 0.052 . 1 . . . . 87 V CB . 15713 1 366 . 1 1 87 87 VAL N N 15 112.350 0.077 . 1 . . . . 87 V N . 15713 1 367 . 1 1 88 88 THR H H 1 8.484 0.004 . 1 . . . . 88 T H . 15713 1 368 . 1 1 88 88 THR C C 13 173.563 0.021 . 1 . . . . 88 T C . 15713 1 369 . 1 1 88 88 THR CA C 13 61.812 0.126 . 1 . . . . 88 T CA . 15713 1 370 . 1 1 88 88 THR CB C 13 70.137 0.078 . 1 . . . . 88 T CB . 15713 1 371 . 1 1 88 88 THR N N 15 117.672 0.039 . 1 . . . . 88 T N . 15713 1 372 . 1 1 89 89 ALA H H 1 9.226 0.004 . 1 . . . . 89 A H . 15713 1 373 . 1 1 89 89 ALA C C 13 177.575 0.022 . 1 . . . . 89 A C . 15713 1 374 . 1 1 89 89 ALA CA C 13 49.634 0.038 . 1 . . . . 89 A CA . 15713 1 375 . 1 1 89 89 ALA CB C 13 21.269 0.050 . 1 . . . . 89 A CB . 15713 1 376 . 1 1 89 89 ALA N N 15 129.263 0.050 . 1 . . . . 89 A N . 15713 1 377 . 1 1 90 90 ASP H H 1 8.527 0.003 . 1 . . . . 90 D H . 15713 1 378 . 1 1 90 90 ASP C C 13 177.139 0.030 . 1 . . . . 90 D C . 15713 1 379 . 1 1 90 90 ASP CA C 13 52.635 0.036 . 1 . . . . 90 D CA . 15713 1 380 . 1 1 90 90 ASP CB C 13 41.667 0.035 . 1 . . . . 90 D CB . 15713 1 381 . 1 1 90 90 ASP N N 15 124.973 0.035 . 1 . . . . 90 D N . 15713 1 382 . 1 1 91 91 LYS H H 1 8.179 0.003 . 1 . . . . 91 K H . 15713 1 383 . 1 1 91 91 LYS C C 13 177.233 0.029 . 1 . . . . 91 K C . 15713 1 384 . 1 1 91 91 LYS CA C 13 58.568 0.029 . 1 . . . . 91 K CA . 15713 1 385 . 1 1 91 91 LYS CB C 13 31.831 0.002 . 1 . . . . 91 K CB . 15713 1 386 . 1 1 91 91 LYS N N 15 115.163 0.046 . 1 . . . . 91 K N . 15713 1 387 . 1 1 92 92 ASP H H 1 8.186 0.004 . 1 . . . . 92 D H . 15713 1 388 . 1 1 92 92 ASP C C 13 176.262 0.011 . 1 . . . . 92 D C . 15713 1 389 . 1 1 92 92 ASP CA C 13 54.377 0.048 . 1 . . . . 92 D CA . 15713 1 390 . 1 1 92 92 ASP CB C 13 41.568 0.008 . 1 . . . . 92 D CB . 15713 1 391 . 1 1 92 92 ASP N N 15 119.828 0.076 . 1 . . . . 92 D N . 15713 1 392 . 1 1 93 93 GLY H H 1 8.431 0.003 . 1 . . . . 93 G H . 15713 1 393 . 1 1 93 93 GLY C C 13 172.899 0.030 . 1 . . . . 93 G C . 15713 1 394 . 1 1 93 93 GLY CA C 13 47.047 0.016 . 1 . . . . 93 G CA . 15713 1 395 . 1 1 93 93 GLY N N 15 111.424 0.049 . 1 . . . . 93 G N . 15713 1 396 . 1 1 94 94 VAL H H 1 7.948 0.002 . 1 . . . . 94 V H . 15713 1 397 . 1 1 94 94 VAL C C 13 176.496 0.044 . 1 . . . . 94 V C . 15713 1 398 . 1 1 94 94 VAL CA C 13 61.618 0.029 . 1 . . . . 94 V CA . 15713 1 399 . 1 1 94 94 VAL CB C 13 33.052 0.018 . 1 . . . . 94 V CB . 15713 1 400 . 1 1 94 94 VAL N N 15 119.309 0.040 . 1 . . . . 94 V N . 15713 1 401 . 1 1 95 95 ALA H H 1 9.624 0.005 . 1 . . . . 95 A H . 15713 1 402 . 1 1 95 95 ALA C C 13 174.746 0.030 . 1 . . . . 95 A C . 15713 1 403 . 1 1 95 95 ALA CA C 13 50.115 0.019 . 1 . . . . 95 A CA . 15713 1 404 . 1 1 95 95 ALA CB C 13 20.968 0.040 . 1 . . . . 95 A CB . 15713 1 405 . 1 1 95 95 ALA N N 15 131.587 0.039 . 1 . . . . 95 A N . 15713 1 406 . 1 1 96 96 ASP H H 1 8.582 0.004 . 1 . . . . 96 D H . 15713 1 407 . 1 1 96 96 ASP C C 13 175.673 0.016 . 1 . . . . 96 D C . 15713 1 408 . 1 1 96 96 ASP CA C 13 54.159 0.020 . 1 . . . . 96 D CA . 15713 1 409 . 1 1 96 96 ASP CB C 13 42.093 0.009 . 1 . . . . 96 D CB . 15713 1 410 . 1 1 96 96 ASP N N 15 125.031 0.036 . 1 . . . . 96 D N . 15713 1 411 . 1 1 97 97 VAL H H 1 8.623 0.005 . 1 . . . . 97 V H . 15713 1 412 . 1 1 97 97 VAL C C 13 176.488 0.005 . 1 . . . . 97 V C . 15713 1 413 . 1 1 97 97 VAL CA C 13 61.844 0.047 . 1 . . . . 97 V CA . 15713 1 414 . 1 1 97 97 VAL CB C 13 33.918 0.006 . 1 . . . . 97 V CB . 15713 1 415 . 1 1 97 97 VAL N N 15 124.547 0.043 . 1 . . . . 97 V N . 15713 1 416 . 1 1 98 98 SER H H 1 8.757 0.001 . 1 . . . . 98 S H . 15713 1 417 . 1 1 98 98 SER C C 13 173.079 0.010 . 1 . . . . 98 S C . 15713 1 418 . 1 1 98 98 SER CA C 13 58.274 0.035 . 1 . . . . 98 S CA . 15713 1 419 . 1 1 98 98 SER CB C 13 62.610 0.049 . 1 . . . . 98 S CB . 15713 1 420 . 1 1 98 98 SER N N 15 123.304 0.071 . 1 . . . . 98 S N . 15713 1 421 . 1 1 99 99 ILE H H 1 9.390 0.002 . 1 . . . . 99 I H . 15713 1 422 . 1 1 99 99 ILE C C 13 174.142 0.015 . 1 . . . . 99 I C . 15713 1 423 . 1 1 99 99 ILE CA C 13 60.206 0.037 . 1 . . . . 99 I CA . 15713 1 424 . 1 1 99 99 ILE CB C 13 43.852 0.087 . 1 . . . . 99 I CB . 15713 1 425 . 1 1 99 99 ILE N N 15 126.107 0.062 . 1 . . . . 99 I N . 15713 1 426 . 1 1 100 100 GLU H H 1 8.506 0.007 . 1 . . . . 100 E H . 15713 1 427 . 1 1 100 100 GLU C C 13 174.929 0.030 . 1 . . . . 100 E C . 15713 1 428 . 1 1 100 100 GLU CA C 13 55.685 0.057 . 1 . . . . 100 E CA . 15713 1 429 . 1 1 100 100 GLU CB C 13 32.266 0.030 . 1 . . . . 100 E CB . 15713 1 430 . 1 1 100 100 GLU N N 15 124.122 0.057 . 1 . . . . 100 E N . 15713 1 431 . 1 1 101 101 ASP C C 13 175.330 0.007 . 1 . . . . 101 D C . 15713 1 432 . 1 1 101 101 ASP CA C 13 53.940 0.025 . 1 . . . . 101 D CA . 15713 1 433 . 1 1 102 102 SER H H 1 8.955 0.006 . 1 . . . . 102 S H . 15713 1 434 . 1 1 102 102 SER CA C 13 58.794 0.009 . 1 . . . . 102 S CA . 15713 1 435 . 1 1 102 102 SER CB C 13 64.204 0.030 . 1 . . . . 102 S CB . 15713 1 436 . 1 1 102 102 SER N N 15 119.803 0.064 . 1 . . . . 102 S N . 15713 1 437 . 1 1 103 103 VAL C C 13 177.577 0.030 . 1 . . . . 103 V C . 15713 1 438 . 1 1 104 104 ILE H H 1 7.796 0.005 . 1 . . . . 104 I H . 15713 1 439 . 1 1 104 104 ILE C C 13 172.958 0.038 . 1 . . . . 104 I C . 15713 1 440 . 1 1 104 104 ILE CA C 13 61.522 0.028 . 1 . . . . 104 I CA . 15713 1 441 . 1 1 104 104 ILE CB C 13 39.647 0.080 . 1 . . . . 104 I CB . 15713 1 442 . 1 1 104 104 ILE N N 15 114.023 0.046 . 1 . . . . 104 I N . 15713 1 443 . 1 1 105 105 SER H H 1 7.732 0.006 . 1 . . . . 105 S H . 15713 1 444 . 1 1 105 105 SER C C 13 173.872 0.044 . 1 . . . . 105 S C . 15713 1 445 . 1 1 105 105 SER CA C 13 56.252 0.081 . 1 . . . . 105 S CA . 15713 1 446 . 1 1 105 105 SER CB C 13 65.557 0.029 . 1 . . . . 105 S CB . 15713 1 447 . 1 1 105 105 SER N N 15 109.156 0.048 . 1 . . . . 105 S N . 15713 1 448 . 1 1 106 106 LEU H H 1 8.462 0.002 . 1 . . . . 106 L H . 15713 1 449 . 1 1 106 106 LEU C C 13 174.572 0.018 . 1 . . . . 106 L C . 15713 1 450 . 1 1 106 106 LEU CA C 13 54.602 0.017 . 1 . . . . 106 L CA . 15713 1 451 . 1 1 106 106 LEU CB C 13 41.242 0.035 . 1 . . . . 106 L CB . 15713 1 452 . 1 1 106 106 LEU N N 15 121.973 0.050 . 1 . . . . 106 L N . 15713 1 453 . 1 1 107 107 SER H H 1 8.218 0.004 . 1 . . . . 107 S H . 15713 1 454 . 1 1 107 107 SER C C 13 173.608 0.022 . 1 . . . . 107 S C . 15713 1 455 . 1 1 107 107 SER CA C 13 57.336 0.015 . 1 . . . . 107 S CA . 15713 1 456 . 1 1 107 107 SER CB C 13 65.982 0.063 . 1 . . . . 107 S CB . 15713 1 457 . 1 1 107 107 SER N N 15 112.345 0.043 . 1 . . . . 107 S N . 15713 1 458 . 1 1 108 108 GLY H H 1 8.604 0.002 . 1 . . . . 108 G H . 15713 1 459 . 1 1 108 108 GLY C C 13 175.308 0.030 . 1 . . . . 108 G C . 15713 1 460 . 1 1 108 108 GLY CA C 13 44.813 0.012 . 1 . . . . 108 G CA . 15713 1 461 . 1 1 108 108 GLY N N 15 108.591 0.039 . 1 . . . . 108 G N . 15713 1 462 . 1 1 109 109 ASP H H 1 8.606 0.002 . 1 . . . . 109 D H . 15713 1 463 . 1 1 109 109 ASP C C 13 176.956 0.006 . 1 . . . . 109 D C . 15713 1 464 . 1 1 109 109 ASP CA C 13 56.468 0.014 . 1 . . . . 109 D CA . 15713 1 465 . 1 1 109 109 ASP CB C 13 40.528 0.002 . 1 . . . . 109 D CB . 15713 1 466 . 1 1 109 109 ASP N N 15 119.569 0.026 . 1 . . . . 109 D N . 15713 1 467 . 1 1 110 110 HIS H H 1 8.831 0.003 . 1 . . . . 110 H H . 15713 1 468 . 1 1 110 110 HIS C C 13 173.965 0.030 . 1 . . . . 110 H C . 15713 1 469 . 1 1 110 110 HIS CA C 13 53.886 0.012 . 1 . . . . 110 H CA . 15713 1 470 . 1 1 110 110 HIS CB C 13 27.867 0.042 . 1 . . . . 110 H CB . 15713 1 471 . 1 1 110 110 HIS N N 15 116.930 0.047 . 1 . . . . 110 H N . 15713 1 472 . 1 1 111 111 ALA H H 1 7.113 0.002 . 1 . . . . 111 A H . 15713 1 473 . 1 1 111 111 ALA C C 13 179.364 0.013 . 1 . . . . 111 A C . 15713 1 474 . 1 1 111 111 ALA CA C 13 52.307 0.020 . 1 . . . . 111 A CA . 15713 1 475 . 1 1 111 111 ALA CB C 13 19.642 0.051 . 1 . . . . 111 A CB . 15713 1 476 . 1 1 111 111 ALA N N 15 121.473 0.036 . 1 . . . . 111 A N . 15713 1 477 . 1 1 112 112 ILE H H 1 7.823 0.002 . 1 . . . . 112 I H . 15713 1 478 . 1 1 112 112 ILE C C 13 175.112 0.010 . 1 . . . . 112 I C . 15713 1 479 . 1 1 112 112 ILE CA C 13 61.873 0.045 . 1 . . . . 112 I CA . 15713 1 480 . 1 1 112 112 ILE N N 15 109.299 0.035 . 1 . . . . 112 I N . 15713 1 481 . 1 1 113 113 ILE H H 1 6.235 0.004 . 1 . . . . 113 I H . 15713 1 482 . 1 1 113 113 ILE C C 13 176.870 0.030 . 1 . . . . 113 I C . 15713 1 483 . 1 1 113 113 ILE CA C 13 61.530 0.050 . 1 . . . . 113 I CA . 15713 1 484 . 1 1 113 113 ILE CB C 13 35.588 0.047 . 1 . . . . 113 I CB . 15713 1 485 . 1 1 113 113 ILE N N 15 118.389 0.054 . 1 . . . . 113 I N . 15713 1 486 . 1 1 114 114 GLY H H 1 9.209 0.002 . 1 . . . . 114 G H . 15713 1 487 . 1 1 114 114 GLY C C 13 174.535 0.030 . 1 . . . . 114 G C . 15713 1 488 . 1 1 114 114 GLY CA C 13 45.107 0.034 . 1 . . . . 114 G CA . 15713 1 489 . 1 1 114 114 GLY N N 15 116.778 0.031 . 1 . . . . 114 G N . 15713 1 490 . 1 1 115 115 ARG H H 1 7.764 0.003 . 1 . . . . 115 R H . 15713 1 491 . 1 1 115 115 ARG C C 13 176.192 0.030 . 1 . . . . 115 R C . 15713 1 492 . 1 1 115 115 ARG CA C 13 55.378 0.010 . 1 . . . . 115 R CA . 15713 1 493 . 1 1 115 115 ARG CB C 13 30.291 0.030 . 1 . . . . 115 R CB . 15713 1 494 . 1 1 115 115 ARG N N 15 119.024 0.040 . 1 . . . . 115 R N . 15713 1 495 . 1 1 116 116 THR C C 13 172.958 0.030 . 1 . . . . 116 T C . 15713 1 496 . 1 1 116 116 THR CA C 13 62.170 0.079 . 1 . . . . 116 T CA . 15713 1 497 . 1 1 117 117 LEU H H 1 9.065 0.007 . 1 . . . . 117 L H . 15713 1 498 . 1 1 117 117 LEU C C 13 174.802 0.030 . 1 . . . . 117 L C . 15713 1 499 . 1 1 117 117 LEU CA C 13 53.544 0.036 . 1 . . . . 117 L CA . 15713 1 500 . 1 1 117 117 LEU CB C 13 44.333 0.030 . 1 . . . . 117 L CB . 15713 1 501 . 1 1 117 117 LEU N N 15 128.094 0.063 . 1 . . . . 117 L N . 15713 1 502 . 1 1 120 120 HIS C C 13 175.389 0.030 . 1 . . . . 120 H C . 15713 1 503 . 1 1 120 120 HIS CA C 13 56.434 0.030 . 1 . . . . 120 H CA . 15713 1 504 . 1 1 121 121 GLU H H 1 8.915 0.008 . 1 . . . . 121 E H . 15713 1 505 . 1 1 121 121 GLU C C 13 176.499 0.030 . 1 . . . . 121 E C . 15713 1 506 . 1 1 121 121 GLU CA C 13 59.574 0.061 . 1 . . . . 121 E CA . 15713 1 507 . 1 1 121 121 GLU CB C 13 31.582 0.030 . 1 . . . . 121 E CB . 15713 1 508 . 1 1 121 121 GLU N N 15 122.290 0.048 . 1 . . . . 121 E N . 15713 1 509 . 1 1 122 122 LYS C C 13 176.043 0.030 . 1 . . . . 122 K C . 15713 1 510 . 1 1 122 122 LYS CA C 13 54.852 0.030 . 1 . . . . 122 K CA . 15713 1 511 . 1 1 122 122 LYS CB C 13 33.099 0.030 . 1 . . . . 122 K CB . 15713 1 512 . 1 1 123 123 ALA H H 1 8.266 0.003 . 1 . . . . 123 A H . 15713 1 513 . 1 1 123 123 ALA C C 13 177.282 0.030 . 1 . . . . 123 A C . 15713 1 514 . 1 1 123 123 ALA CA C 13 52.114 0.045 . 1 . . . . 123 A CA . 15713 1 515 . 1 1 123 123 ALA CB C 13 20.012 0.030 . 1 . . . . 123 A CB . 15713 1 516 . 1 1 123 123 ALA N N 15 123.990 0.045 . 1 . . . . 123 A N . 15713 1 517 . 1 1 124 124 ASP CB C 13 41.190 0.030 . 1 . . . . 124 D CB . 15713 1 518 . 1 1 125 125 ASP C C 13 176.535 0.030 . 1 . . . . 125 D C . 15713 1 519 . 1 1 125 125 ASP CA C 13 54.069 0.014 . 1 . . . . 125 D CA . 15713 1 520 . 1 1 125 125 ASP CB C 13 41.275 0.030 . 1 . . . . 125 D CB . 15713 1 521 . 1 1 126 126 LEU H H 1 8.549 0.005 . 1 . . . . 126 L H . 15713 1 522 . 1 1 126 126 LEU C C 13 178.038 0.010 . 1 . . . . 126 L C . 15713 1 523 . 1 1 126 126 LEU CA C 13 55.810 0.042 . 1 . . . . 126 L CA . 15713 1 524 . 1 1 126 126 LEU CB C 13 41.326 0.025 . 1 . . . . 126 L CB . 15713 1 525 . 1 1 126 126 LEU N N 15 121.396 0.030 . 1 . . . . 126 L N . 15713 1 526 . 1 1 127 127 GLY H H 1 8.517 0.002 . 1 . . . . 127 G H . 15713 1 527 . 1 1 127 127 GLY C C 13 174.856 0.001 . 1 . . . . 127 G C . 15713 1 528 . 1 1 127 127 GLY CA C 13 45.635 0.013 . 1 . . . . 127 G CA . 15713 1 529 . 1 1 127 127 GLY N N 15 108.639 0.054 . 1 . . . . 127 G N . 15713 1 530 . 1 1 128 128 LYS H H 1 8.044 0.003 . 1 . . . . 128 K H . 15713 1 531 . 1 1 128 128 LYS C C 13 177.294 0.011 . 1 . . . . 128 K C . 15713 1 532 . 1 1 128 128 LYS CA C 13 56.406 0.012 . 1 . . . . 128 K CA . 15713 1 533 . 1 1 128 128 LYS CB C 13 32.812 0.005 . 1 . . . . 128 K CB . 15713 1 534 . 1 1 128 128 LYS N N 15 120.399 0.017 . 1 . . . . 128 K N . 15713 1 535 . 1 1 129 129 GLY H H 1 8.511 0.001 . 1 . . . . 129 G H . 15713 1 536 . 1 1 129 129 GLY C C 13 174.712 0.013 . 1 . . . . 129 G C . 15713 1 537 . 1 1 129 129 GLY CA C 13 45.454 0.022 . 1 . . . . 129 G CA . 15713 1 538 . 1 1 129 129 GLY N N 15 109.625 0.048 . 1 . . . . 129 G N . 15713 1 539 . 1 1 130 130 GLY H H 1 8.331 0.002 . 1 . . . . 130 G H . 15713 1 540 . 1 1 130 130 GLY C C 13 174.045 0.005 . 1 . . . . 130 G C . 15713 1 541 . 1 1 130 130 GLY CA C 13 45.439 0.018 . 1 . . . . 130 G CA . 15713 1 542 . 1 1 130 130 GLY N N 15 108.636 0.042 . 1 . . . . 130 G N . 15713 1 543 . 1 1 131 131 ASN H H 1 8.317 0.004 . 1 . . . . 131 N H . 15713 1 544 . 1 1 131 131 ASN C C 13 175.542 0.010 . 1 . . . . 131 N C . 15713 1 545 . 1 1 131 131 ASN CA C 13 53.198 0.020 . 1 . . . . 131 N CA . 15713 1 546 . 1 1 131 131 ASN CB C 13 39.075 0.014 . 1 . . . . 131 N CB . 15713 1 547 . 1 1 131 131 ASN N N 15 118.176 0.020 . 1 . . . . 131 N N . 15713 1 548 . 1 1 132 132 GLU H H 1 8.603 0.002 . 1 . . . . 132 E H . 15713 1 549 . 1 1 132 132 GLU C C 13 177.023 0.006 . 1 . . . . 132 E C . 15713 1 550 . 1 1 132 132 GLU CA C 13 57.551 0.029 . 1 . . . . 132 E CA . 15713 1 551 . 1 1 132 132 GLU CB C 13 29.901 0.022 . 1 . . . . 132 E CB . 15713 1 552 . 1 1 132 132 GLU N N 15 120.891 0.045 . 1 . . . . 132 E N . 15713 1 553 . 1 1 133 133 GLU H H 1 8.453 0.003 . 1 . . . . 133 E H . 15713 1 554 . 1 1 133 133 GLU C C 13 177.317 0.026 . 1 . . . . 133 E C . 15713 1 555 . 1 1 133 133 GLU CA C 13 57.426 0.026 . 1 . . . . 133 E CA . 15713 1 556 . 1 1 133 133 GLU CB C 13 29.333 0.869 . 1 . . . . 133 E CB . 15713 1 557 . 1 1 133 133 GLU N N 15 120.816 0.050 . 1 . . . . 133 E N . 15713 1 558 . 1 1 134 134 SER H H 1 8.271 0.001 . 1 . . . . 134 S H . 15713 1 559 . 1 1 134 134 SER C C 13 175.422 0.002 . 1 . . . . 134 S C . 15713 1 560 . 1 1 134 134 SER CA C 13 59.362 0.018 . 1 . . . . 134 S CA . 15713 1 561 . 1 1 134 134 SER CB C 13 63.666 0.051 . 1 . . . . 134 S CB . 15713 1 562 . 1 1 134 134 SER N N 15 115.709 0.025 . 1 . . . . 134 S N . 15713 1 563 . 1 1 135 135 THR H H 1 8.012 0.005 . 1 . . . . 135 T H . 15713 1 564 . 1 1 135 135 THR C C 13 174.880 0.001 . 1 . . . . 135 T C . 15713 1 565 . 1 1 135 135 THR CA C 13 62.559 0.013 . 1 . . . . 135 T CA . 15713 1 566 . 1 1 135 135 THR CB C 13 69.547 0.046 . 1 . . . . 135 T CB . 15713 1 567 . 1 1 135 135 THR N N 15 114.354 0.013 . 1 . . . . 135 T N . 15713 1 568 . 1 1 136 136 LYS H H 1 8.157 0.004 . 1 . . . . 136 K H . 15713 1 569 . 1 1 136 136 LYS C C 13 176.944 0.002 . 1 . . . . 136 K C . 15713 1 570 . 1 1 136 136 LYS CA C 13 56.937 0.016 . 1 . . . . 136 K CA . 15713 1 571 . 1 1 136 136 LYS CB C 13 33.095 0.029 . 1 . . . . 136 K CB . 15713 1 572 . 1 1 136 136 LYS N N 15 122.515 0.021 . 1 . . . . 136 K N . 15713 1 573 . 1 1 137 137 THR H H 1 8.110 0.002 . 1 . . . . 137 T H . 15713 1 574 . 1 1 137 137 THR C C 13 175.303 0.003 . 1 . . . . 137 T C . 15713 1 575 . 1 1 137 137 THR CA C 13 61.999 0.030 . 1 . . . . 137 T CA . 15713 1 576 . 1 1 137 137 THR CB C 13 70.139 0.058 . 1 . . . . 137 T CB . 15713 1 577 . 1 1 137 137 THR N N 15 112.821 0.044 . 1 . . . . 137 T N . 15713 1 578 . 1 1 138 138 GLY H H 1 8.366 0.003 . 1 . . . . 138 G H . 15713 1 579 . 1 1 138 138 GLY C C 13 174.027 0.005 . 1 . . . . 138 G C . 15713 1 580 . 1 1 138 138 GLY CA C 13 45.631 0.017 . 1 . . . . 138 G CA . 15713 1 581 . 1 1 138 138 GLY N N 15 111.267 0.048 . 1 . . . . 138 G N . 15713 1 582 . 1 1 139 139 ASN H H 1 8.269 0.005 . 1 . . . . 139 N H . 15713 1 583 . 1 1 139 139 ASN C C 13 174.988 0.007 . 1 . . . . 139 N C . 15713 1 584 . 1 1 139 139 ASN CA C 13 53.587 0.023 . 1 . . . . 139 N CA . 15713 1 585 . 1 1 139 139 ASN CB C 13 38.995 0.039 . 1 . . . . 139 N CB . 15713 1 586 . 1 1 139 139 ASN N N 15 117.639 0.059 . 1 . . . . 139 N N . 15713 1 587 . 1 1 140 140 ALA H H 1 8.261 0.010 . 1 . . . . 140 A H . 15713 1 588 . 1 1 140 140 ALA C C 13 177.566 0.014 . 1 . . . . 140 A C . 15713 1 589 . 1 1 140 140 ALA CA C 13 52.896 0.014 . 1 . . . . 140 A CA . 15713 1 590 . 1 1 140 140 ALA CB C 13 18.567 0.030 . 1 . . . . 140 A CB . 15713 1 591 . 1 1 140 140 ALA N N 15 123.420 0.023 . 1 . . . . 140 A N . 15713 1 592 . 1 1 141 141 GLY H H 1 8.248 0.006 . 1 . . . . 141 G H . 15713 1 593 . 1 1 141 141 GLY C C 13 174.945 0.005 . 1 . . . . 141 G C . 15713 1 594 . 1 1 141 141 GLY CA C 13 45.239 0.022 . 1 . . . . 141 G CA . 15713 1 595 . 1 1 141 141 GLY N N 15 106.301 0.044 . 1 . . . . 141 G N . 15713 1 596 . 1 1 142 142 SER H H 1 8.782 0.004 . 1 . . . . 142 S H . 15713 1 597 . 1 1 142 142 SER C C 13 174.161 0.023 . 1 . . . . 142 S C . 15713 1 598 . 1 1 142 142 SER CA C 13 59.287 0.059 . 1 . . . . 142 S CA . 15713 1 599 . 1 1 142 142 SER CB C 13 64.108 0.049 . 1 . . . . 142 S CB . 15713 1 600 . 1 1 142 142 SER N N 15 117.506 0.057 . 1 . . . . 142 S N . 15713 1 601 . 1 1 143 143 ARG H H 1 8.687 0.004 . 1 . . . . 143 R H . 15713 1 602 . 1 1 143 143 ARG C C 13 175.467 0.030 . 1 . . . . 143 R C . 15713 1 603 . 1 1 143 143 ARG CA C 13 56.496 0.019 . 1 . . . . 143 R CA . 15713 1 604 . 1 1 143 143 ARG CB C 13 30.629 0.030 . 1 . . . . 143 R CB . 15713 1 605 . 1 1 143 143 ARG N N 15 122.099 0.041 . 1 . . . . 143 R N . 15713 1 606 . 1 1 145 145 ALA C C 13 175.067 0.030 . 1 . . . . 145 A C . 15713 1 607 . 1 1 145 145 ALA CA C 13 51.588 0.033 . 1 . . . . 145 A CA . 15713 1 608 . 1 1 145 145 ALA CB C 13 21.680 0.010 . 1 . . . . 145 A CB . 15713 1 609 . 1 1 146 146 CYS H H 1 8.634 0.004 . 1 . . . . 146 C H . 15713 1 610 . 1 1 146 146 CYS C C 13 173.570 0.017 . 1 . . . . 146 C C . 15713 1 611 . 1 1 146 146 CYS CA C 13 54.968 0.045 . 1 . . . . 146 C CA . 15713 1 612 . 1 1 146 146 CYS CB C 13 44.921 0.030 . 1 . . . . 146 C CB . 15713 1 613 . 1 1 146 146 CYS N N 15 116.199 0.053 . 1 . . . . 146 C N . 15713 1 614 . 1 1 147 147 GLY H H 1 8.669 0.004 . 1 . . . . 147 G H . 15713 1 615 . 1 1 147 147 GLY C C 13 174.201 0.030 . 1 . . . . 147 G C . 15713 1 616 . 1 1 147 147 GLY CA C 13 46.730 0.014 . 1 . . . . 147 G CA . 15713 1 617 . 1 1 147 147 GLY N N 15 111.676 0.101 . 1 . . . . 147 G N . 15713 1 618 . 1 1 148 148 VAL H H 1 8.775 0.002 . 1 . . . . 148 V H . 15713 1 619 . 1 1 148 148 VAL C C 13 176.217 0.003 . 1 . . . . 148 V C . 15713 1 620 . 1 1 148 148 VAL CA C 13 62.643 0.029 . 1 . . . . 148 V CA . 15713 1 621 . 1 1 148 148 VAL CB C 13 32.648 0.012 . 1 . . . . 148 V CB . 15713 1 622 . 1 1 148 148 VAL N N 15 124.322 0.024 . 1 . . . . 148 V N . 15713 1 623 . 1 1 149 149 ILE H H 1 8.727 0.003 . 1 . . . . 149 I H . 15713 1 624 . 1 1 149 149 ILE C C 13 175.723 0.020 . 1 . . . . 149 I C . 15713 1 625 . 1 1 149 149 ILE CA C 13 62.481 0.045 . 1 . . . . 149 I CA . 15713 1 626 . 1 1 149 149 ILE CB C 13 37.448 0.030 . 1 . . . . 149 I CB . 15713 1 627 . 1 1 149 149 ILE N N 15 128.736 0.069 . 1 . . . . 149 I N . 15713 1 628 . 1 1 150 150 GLY H H 1 8.871 0.006 . 1 . . . . 150 G H . 15713 1 629 . 1 1 150 150 GLY C C 13 172.557 0.030 . 1 . . . . 150 G C . 15713 1 630 . 1 1 150 150 GLY CA C 13 43.732 0.032 . 1 . . . . 150 G CA . 15713 1 631 . 1 1 150 150 GLY N N 15 117.859 0.063 . 1 . . . . 150 G N . 15713 1 632 . 1 1 151 151 ILE H H 1 8.561 0.001 . 1 . . . . 151 I H . 15713 1 633 . 1 1 151 151 ILE C C 13 175.479 0.042 . 1 . . . . 151 I C . 15713 1 634 . 1 1 151 151 ILE CA C 13 61.520 0.029 . 1 . . . . 151 I CA . 15713 1 635 . 1 1 151 151 ILE CB C 13 38.337 0.003 . 1 . . . . 151 I CB . 15713 1 636 . 1 1 151 151 ILE N N 15 121.153 0.042 . 1 . . . . 151 I N . 15713 1 637 . 1 1 152 152 ALA H H 1 8.315 0.002 . 1 . . . . 152 A H . 15713 1 638 . 1 1 152 152 ALA C C 13 175.413 0.030 . 1 . . . . 152 A C . 15713 1 639 . 1 1 152 152 ALA CA C 13 51.217 0.027 . 1 . . . . 152 A CA . 15713 1 640 . 1 1 152 152 ALA CB C 13 20.560 0.025 . 1 . . . . 152 A CB . 15713 1 641 . 1 1 152 152 ALA N N 15 131.080 0.048 . 1 . . . . 152 A N . 15713 1 642 . 1 1 153 153 GLN H H 1 8.046 0.002 . 1 . . . . 153 Q H . 15713 1 643 . 1 1 153 153 GLN C C 13 180.732 0.030 . 1 . . . . 153 Q C . 15713 1 644 . 1 1 153 153 GLN CA C 13 57.409 0.025 . 1 . . . . 153 Q CA . 15713 1 645 . 1 1 153 153 GLN CB C 13 30.599 0.030 . 1 . . . . 153 Q CB . 15713 1 646 . 1 1 153 153 GLN N N 15 124.912 0.027 . 1 . . . . 153 Q N . 15713 1 stop_ save_