data_15714 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15714 _Entry.Title ; Backbone chemical shift assignements for monomeric apoSOD1 - variant D90A ; _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 . . . 15714 2 Mikael Akke . . . 15714 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15714 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 15714 '15N chemical shifts' 146 15714 '1H chemical shifts' 146 15714 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' 15714 1 . . 2009-10-01 2008-04-03 original author 'original release' 15714 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15711 'SOD1, wild type' 15714 BMRB 15712 'SOD1, mutant A4V' 15714 BMRB 15713 'SOD1, mutant G85R' 15714 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15714 _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 . . . 15714 1 2 Melanie Smith . H. . 15714 1 3 Eike Schulz . . . 15714 1 4 Lea Christensen . C. . 15714 1 5 Gleb Solomentsev . . . 15714 1 6 Mikael Oliveberg . . . 15714 1 7 Mikael Akke . . . 15714 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15714 _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, proline cis conformer' 1 $SOD1 A . yes native no no . . . 15714 1 2 'chain 2, proline trans conformer' 1 $SOD1 B . yes native no no . . . 15714 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 . . . . . . . . . . 15714 1 2 disulfide single . 2 . 1 CYS 57 57 SG . 2 . 1 CYS 146 146 SG . . . . . . . . . . 15714 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SOD1 _Entity.Sf_category entity _Entity.Sf_framecode SOD1 _Entity.Entry_ID 15714 _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 VGDLGNVTAAKDGVADVSIE 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,D90A _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 4.14e-102 . . . . 15714 1 2 no BMRB 15712 . SOD1 . . . . . 100.00 153 98.69 98.69 2.06e-101 . . . . 15714 1 3 no BMRB 15713 . SOD1 . . . . . 100.00 153 98.69 98.69 3.56e-101 . . . . 15714 1 4 no BMRB 18509 . Superoxide_dismutase_C6A-C111S_thermostable_mutant . . . . . 100.00 153 97.39 98.04 2.49e-99 . . . . 15714 1 5 no BMRB 18708 . SUPEROXIDE_DISMUTASE_CU-ZN . . . . . 100.00 153 97.39 98.04 2.49e-99 . . . . 15714 1 6 no BMRB 18968 . SOD1 . . . . . 100.00 153 99.35 99.35 4.14e-102 . . . . 15714 1 7 no BMRB 26570 . SOD1 . . . . . 100.00 153 97.39 98.04 2.49e-99 . . . . 15714 1 8 no BMRB 4202 . "Superoxide Dismutase" . . . . . 100.00 153 98.04 99.35 2.62e-101 . . . . 15714 1 9 no PDB 1BA9 . "The Solution Structure Of Reduced Monomeric Superoxide Dismutase, Nmr, 36 Structures" . . . . . 99.35 153 98.03 99.34 1.39e-100 . . . . 15714 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 . . . . 15714 1 11 no PDB 1KMG . "The Solution Structure Of Monomeric Copper-Free Superoxide Dismutase" . . . . . 100.00 153 98.04 99.35 2.62e-101 . . . . 15714 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 2.49e-99 . . . . 15714 1 13 no PDB 1MFM . "Monomeric Human Sod Mutant F50eG51EE133Q AT ATOMIC Resolution" . . . . . 100.00 153 98.04 99.35 2.62e-101 . . . . 15714 1 14 no PDB 1N18 . "Thermostable Mutant Of Human Superoxide Dismutase, C6a, C111s" . . . . . 100.00 154 97.39 98.04 2.47e-99 . . . . 15714 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 2.62e-101 . . . . 15714 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 2.58e-99 . . . . 15714 1 17 no PDB 2AF2 . "Solution Structure Of Disulfide Reduced And Copper Depleted Human Superoxide Dismutase" . . . . . 100.00 153 97.39 98.04 2.49e-99 . . . . 15714 1 18 no PDB 2GBT . "C6aC111A CUZN SUPEROXIDE DISMUTASE" . . . . . 100.00 153 98.04 98.04 1.08e-99 . . . . 15714 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 2.49e-99 . . . . 15714 1 20 no PDB 2XJK . "Monomeric Human Cu,Zn Superoxide Dismutase" . . . . . 100.00 153 99.35 99.35 4.14e-102 . . . . 15714 1 21 no PDB 2XJL . "Monomeric Human Cu,Zn Superoxide Dismutase Without Cu Ligands" . . . . . 100.00 153 97.39 97.39 2.66e-99 . . . . 15714 1 22 no PDB 4BCY . "Monomeric Human Cu,zn Superoxide Dismutase, Mutation H43f" . . . . . 100.00 153 98.69 98.69 4.38e-101 . . . . 15714 1 23 no GB AAA72747 . "CuZn superoxide dismutase [synthetic construct]" . . . . . 100.00 154 97.39 98.04 2.47e-99 . . . . 15714 1 24 no GB AAA80237 . "HSOD-GlyProGly-A+, partial [synthetic construct]" . . . . . 100.00 171 97.39 98.04 1.00e-98 . . . . 15714 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 . 15714 1 2 . THR . 15714 1 3 . LYS . 15714 1 4 . ALA . 15714 1 5 . VAL . 15714 1 6 . ALA . 15714 1 7 . VAL . 15714 1 8 . LEU . 15714 1 9 . LYS . 15714 1 10 . GLY . 15714 1 11 . ASP . 15714 1 12 . GLY . 15714 1 13 . PRO . 15714 1 14 . VAL . 15714 1 15 . GLN . 15714 1 16 . GLY . 15714 1 17 . ILE . 15714 1 18 . ILE . 15714 1 19 . ASN . 15714 1 20 . PHE . 15714 1 21 . GLU . 15714 1 22 . GLN . 15714 1 23 . LYS . 15714 1 24 . GLU . 15714 1 25 . SER . 15714 1 26 . ASN . 15714 1 27 . GLY . 15714 1 28 . PRO . 15714 1 29 . VAL . 15714 1 30 . LYS . 15714 1 31 . VAL . 15714 1 32 . TRP . 15714 1 33 . GLY . 15714 1 34 . SER . 15714 1 35 . ILE . 15714 1 36 . LYS . 15714 1 37 . GLY . 15714 1 38 . LEU . 15714 1 39 . THR . 15714 1 40 . GLU . 15714 1 41 . GLY . 15714 1 42 . LEU . 15714 1 43 . HIS . 15714 1 44 . GLY . 15714 1 45 . PHE . 15714 1 46 . HIS . 15714 1 47 . VAL . 15714 1 48 . HIS . 15714 1 49 . GLU . 15714 1 50 . GLU . 15714 1 51 . GLU . 15714 1 52 . ASP . 15714 1 53 . ASN . 15714 1 54 . THR . 15714 1 55 . ALA . 15714 1 56 . GLY . 15714 1 57 . CYS . 15714 1 58 . THR . 15714 1 59 . SER . 15714 1 60 . ALA . 15714 1 61 . GLY . 15714 1 62 . PRO . 15714 1 63 . HIS . 15714 1 64 . PHE . 15714 1 65 . ASN . 15714 1 66 . PRO . 15714 1 67 . LEU . 15714 1 68 . SER . 15714 1 69 . ARG . 15714 1 70 . LYS . 15714 1 71 . HIS . 15714 1 72 . GLY . 15714 1 73 . GLY . 15714 1 74 . PRO . 15714 1 75 . LYS . 15714 1 76 . ASP . 15714 1 77 . GLU . 15714 1 78 . GLU . 15714 1 79 . ARG . 15714 1 80 . HIS . 15714 1 81 . VAL . 15714 1 82 . GLY . 15714 1 83 . ASP . 15714 1 84 . LEU . 15714 1 85 . GLY . 15714 1 86 . ASN . 15714 1 87 . VAL . 15714 1 88 . THR . 15714 1 89 . ALA . 15714 1 90 . ALA . 15714 1 91 . LYS . 15714 1 92 . ASP . 15714 1 93 . GLY . 15714 1 94 . VAL . 15714 1 95 . ALA . 15714 1 96 . ASP . 15714 1 97 . VAL . 15714 1 98 . SER . 15714 1 99 . ILE . 15714 1 100 . GLU . 15714 1 101 . ASP . 15714 1 102 . SER . 15714 1 103 . VAL . 15714 1 104 . ILE . 15714 1 105 . SER . 15714 1 106 . LEU . 15714 1 107 . SER . 15714 1 108 . GLY . 15714 1 109 . ASP . 15714 1 110 . HIS . 15714 1 111 . ALA . 15714 1 112 . ILE . 15714 1 113 . ILE . 15714 1 114 . GLY . 15714 1 115 . ARG . 15714 1 116 . THR . 15714 1 117 . LEU . 15714 1 118 . VAL . 15714 1 119 . VAL . 15714 1 120 . HIS . 15714 1 121 . GLU . 15714 1 122 . LYS . 15714 1 123 . ALA . 15714 1 124 . ASP . 15714 1 125 . ASP . 15714 1 126 . LEU . 15714 1 127 . GLY . 15714 1 128 . LYS . 15714 1 129 . GLY . 15714 1 130 . GLY . 15714 1 131 . ASN . 15714 1 132 . GLU . 15714 1 133 . GLU . 15714 1 134 . SER . 15714 1 135 . THR . 15714 1 136 . LYS . 15714 1 137 . THR . 15714 1 138 . GLY . 15714 1 139 . ASN . 15714 1 140 . ALA . 15714 1 141 . GLY . 15714 1 142 . SER . 15714 1 143 . ARG . 15714 1 144 . LEU . 15714 1 145 . ALA . 15714 1 146 . CYS . 15714 1 147 . GLY . 15714 1 148 . VAL . 15714 1 149 . ILE . 15714 1 150 . GLY . 15714 1 151 . ILE . 15714 1 152 . ALA . 15714 1 153 . GLN . 15714 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 15714 1 . THR 2 2 15714 1 . LYS 3 3 15714 1 . ALA 4 4 15714 1 . VAL 5 5 15714 1 . ALA 6 6 15714 1 . VAL 7 7 15714 1 . LEU 8 8 15714 1 . LYS 9 9 15714 1 . GLY 10 10 15714 1 . ASP 11 11 15714 1 . GLY 12 12 15714 1 . PRO 13 13 15714 1 . VAL 14 14 15714 1 . GLN 15 15 15714 1 . GLY 16 16 15714 1 . ILE 17 17 15714 1 . ILE 18 18 15714 1 . ASN 19 19 15714 1 . PHE 20 20 15714 1 . GLU 21 21 15714 1 . GLN 22 22 15714 1 . LYS 23 23 15714 1 . GLU 24 24 15714 1 . SER 25 25 15714 1 . ASN 26 26 15714 1 . GLY 27 27 15714 1 . PRO 28 28 15714 1 . VAL 29 29 15714 1 . LYS 30 30 15714 1 . VAL 31 31 15714 1 . TRP 32 32 15714 1 . GLY 33 33 15714 1 . SER 34 34 15714 1 . ILE 35 35 15714 1 . LYS 36 36 15714 1 . GLY 37 37 15714 1 . LEU 38 38 15714 1 . THR 39 39 15714 1 . GLU 40 40 15714 1 . GLY 41 41 15714 1 . LEU 42 42 15714 1 . HIS 43 43 15714 1 . GLY 44 44 15714 1 . PHE 45 45 15714 1 . HIS 46 46 15714 1 . VAL 47 47 15714 1 . HIS 48 48 15714 1 . GLU 49 49 15714 1 . GLU 50 50 15714 1 . GLU 51 51 15714 1 . ASP 52 52 15714 1 . ASN 53 53 15714 1 . THR 54 54 15714 1 . ALA 55 55 15714 1 . GLY 56 56 15714 1 . CYS 57 57 15714 1 . THR 58 58 15714 1 . SER 59 59 15714 1 . ALA 60 60 15714 1 . GLY 61 61 15714 1 . PRO 62 62 15714 1 . HIS 63 63 15714 1 . PHE 64 64 15714 1 . ASN 65 65 15714 1 . PRO 66 66 15714 1 . LEU 67 67 15714 1 . SER 68 68 15714 1 . ARG 69 69 15714 1 . LYS 70 70 15714 1 . HIS 71 71 15714 1 . GLY 72 72 15714 1 . GLY 73 73 15714 1 . PRO 74 74 15714 1 . LYS 75 75 15714 1 . ASP 76 76 15714 1 . GLU 77 77 15714 1 . GLU 78 78 15714 1 . ARG 79 79 15714 1 . HIS 80 80 15714 1 . VAL 81 81 15714 1 . GLY 82 82 15714 1 . ASP 83 83 15714 1 . LEU 84 84 15714 1 . GLY 85 85 15714 1 . ASN 86 86 15714 1 . VAL 87 87 15714 1 . THR 88 88 15714 1 . ALA 89 89 15714 1 . ALA 90 90 15714 1 . LYS 91 91 15714 1 . ASP 92 92 15714 1 . GLY 93 93 15714 1 . VAL 94 94 15714 1 . ALA 95 95 15714 1 . ASP 96 96 15714 1 . VAL 97 97 15714 1 . SER 98 98 15714 1 . ILE 99 99 15714 1 . GLU 100 100 15714 1 . ASP 101 101 15714 1 . SER 102 102 15714 1 . VAL 103 103 15714 1 . ILE 104 104 15714 1 . SER 105 105 15714 1 . LEU 106 106 15714 1 . SER 107 107 15714 1 . GLY 108 108 15714 1 . ASP 109 109 15714 1 . HIS 110 110 15714 1 . ALA 111 111 15714 1 . ILE 112 112 15714 1 . ILE 113 113 15714 1 . GLY 114 114 15714 1 . ARG 115 115 15714 1 . THR 116 116 15714 1 . LEU 117 117 15714 1 . VAL 118 118 15714 1 . VAL 119 119 15714 1 . HIS 120 120 15714 1 . GLU 121 121 15714 1 . LYS 122 122 15714 1 . ALA 123 123 15714 1 . ASP 124 124 15714 1 . ASP 125 125 15714 1 . LEU 126 126 15714 1 . GLY 127 127 15714 1 . LYS 128 128 15714 1 . GLY 129 129 15714 1 . GLY 130 130 15714 1 . ASN 131 131 15714 1 . GLU 132 132 15714 1 . GLU 133 133 15714 1 . SER 134 134 15714 1 . THR 135 135 15714 1 . LYS 136 136 15714 1 . THR 137 137 15714 1 . GLY 138 138 15714 1 . ASN 139 139 15714 1 . ALA 140 140 15714 1 . GLY 141 141 15714 1 . SER 142 142 15714 1 . ARG 143 143 15714 1 . LEU 144 144 15714 1 . ALA 145 145 15714 1 . CYS 146 146 15714 1 . GLY 147 147 15714 1 . VAL 148 148 15714 1 . ILE 149 149 15714 1 . GLY 150 150 15714 1 . ILE 151 151 15714 1 . ALA 152 152 15714 1 . GLN 153 153 15714 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 15714 _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 . . . . . . . . . . . . . . . . . . . . . 15714 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 15714 _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 . . . . . . 15714 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15714 _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 . . . . 15714 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 15714 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 15714 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15714 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 15714 _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 15714 1 pH 6.3 . pH 15714 1 pressure 1 . atm 15714 1 temperature 298 . K 15714 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15714 _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' . . 15714 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15714 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15714 _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 . . 15714 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15714 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 15714 _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 15714 _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 . . . 15714 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 15714 _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 . . . . . . . . . . . . . . . . 15714 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15714 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 15714 _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 . . . . . . . . . 15714 1 H 1 water protons . . . . ppm 4.773 internal direct 1.000000000 . . . . . . . . . 15714 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 15714 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 15714 _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' . . . 15714 1 2 '3D HNCA' . . . 15714 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 CA C 13 51.980 0.030 . 1 . . . . 1 A CA . 15714 1 2 . 1 1 2 2 THR H H 1 8.531 0.001 . 1 . . . . 2 T H . 15714 1 3 . 1 1 2 2 THR CA C 13 62.551 0.003 . 1 . . . . 2 T CA . 15714 1 4 . 1 1 2 2 THR N N 15 115.934 0.001 . 1 . . . . 2 T N . 15714 1 5 . 1 1 3 3 LYS H H 1 8.710 0.030 . 1 . . . . 3 K H . 15714 1 6 . 1 1 3 3 LYS CA C 13 54.986 0.005 . 1 . . . . 3 K CA . 15714 1 7 . 1 1 3 3 LYS N N 15 125.823 0.004 . 1 . . . . 3 K N . 15714 1 8 . 1 1 4 4 ALA H H 1 9.120 0.001 . 1 . . . . 4 A H . 15714 1 9 . 1 1 4 4 ALA CA C 13 50.638 0.005 . 1 . . . . 4 A CA . 15714 1 10 . 1 1 4 4 ALA N N 15 122.849 0.025 . 1 . . . . 4 A N . 15714 1 11 . 1 1 5 5 VAL H H 1 9.451 0.002 . 1 . . . . 5 V H . 15714 1 12 . 1 1 5 5 VAL CA C 13 60.356 0.003 . 1 . . . . 5 V CA . 15714 1 13 . 1 1 5 5 VAL N N 15 120.799 0.003 . 1 . . . . 5 V N . 15714 1 14 . 1 1 6 6 ALA H H 1 9.401 0.001 . 1 . . . . 6 A H . 15714 1 15 . 1 1 6 6 ALA CA C 13 50.941 0.001 . 1 . . . . 6 A CA . 15714 1 16 . 1 1 6 6 ALA N N 15 128.927 0.008 . 1 . . . . 6 A N . 15714 1 17 . 1 1 7 7 VAL H H 1 9.216 0.002 . 1 . . . . 7 V H . 15714 1 18 . 1 1 7 7 VAL CA C 13 62.000 0.003 . 1 . . . . 7 V CA . 15714 1 19 . 1 1 7 7 VAL N N 15 125.372 0.009 . 1 . . . . 7 V N . 15714 1 20 . 1 1 8 8 LEU H H 1 8.771 0.002 . 1 . . . . 8 L H . 15714 1 21 . 1 1 8 8 LEU CA C 13 54.063 0.030 . 1 . . . . 8 L CA . 15714 1 22 . 1 1 8 8 LEU N N 15 126.369 0.011 . 1 . . . . 8 L N . 15714 1 23 . 1 1 9 9 LYS H H 1 8.311 0.001 . 1 . . . . 9 K H . 15714 1 24 . 1 1 9 9 LYS CA C 13 55.302 0.005 . 1 . . . . 9 K CA . 15714 1 25 . 1 1 9 9 LYS N N 15 121.402 0.037 . 1 . . . . 9 K N . 15714 1 26 . 1 1 10 10 GLY H H 1 8.647 0.002 . 1 . . . . 10 G H . 15714 1 27 . 1 1 10 10 GLY CA C 13 45.415 0.010 . 1 . . . . 10 G CA . 15714 1 28 . 1 1 10 10 GLY N N 15 112.417 0.029 . 1 . . . . 10 G N . 15714 1 29 . 1 1 11 11 ASP H H 1 8.751 0.030 . 1 . . . . 11 D H . 15714 1 30 . 1 1 11 11 ASP CA C 13 54.624 0.005 . 1 . . . . 11 D CA . 15714 1 31 . 1 1 11 11 ASP N N 15 121.170 0.023 . 1 . . . . 11 D N . 15714 1 32 . 1 1 12 12 GLY H H 1 8.158 0.030 . 1 . . . . 12 G H . 15714 1 33 . 1 1 12 12 GLY CA C 13 44.448 0.030 . 1 . . . . 12 G CA . 15714 1 34 . 1 1 12 12 GLY N N 15 110.451 0.014 . 1 . . . . 12 G N . 15714 1 35 . 1 1 13 13 PRO CA C 13 63.423 0.030 . 1 . . . . 13 P CA . 15714 1 36 . 1 1 14 14 VAL H H 1 7.407 0.003 . 1 . . . . 14 V H . 15714 1 37 . 1 1 14 14 VAL CA C 13 62.971 0.019 . 1 . . . . 14 V CA . 15714 1 38 . 1 1 14 14 VAL N N 15 120.752 0.011 . 1 . . . . 14 V N . 15714 1 39 . 1 1 15 15 GLN H H 1 7.976 0.003 . 1 . . . . 15 Q H . 15714 1 40 . 1 1 15 15 GLN CA C 13 54.105 0.006 . 1 . . . . 15 Q CA . 15714 1 41 . 1 1 15 15 GLN N N 15 123.427 0.015 . 1 . . . . 15 Q N . 15714 1 42 . 1 1 16 16 GLY H H 1 8.268 0.002 . 1 . . . . 16 G H . 15714 1 43 . 1 1 16 16 GLY CA C 13 46.734 0.001 . 1 . . . . 16 G CA . 15714 1 44 . 1 1 16 16 GLY N N 15 107.652 0.029 . 1 . . . . 16 G N . 15714 1 45 . 1 1 17 17 ILE H H 1 8.019 0.030 . 1 . . . . 17 I H . 15714 1 46 . 1 1 17 17 ILE CA C 13 61.268 0.003 . 1 . . . . 17 I CA . 15714 1 47 . 1 1 17 17 ILE N N 15 120.774 0.011 . 1 . . . . 17 I N . 15714 1 48 . 1 1 18 18 ILE H H 1 8.822 0.001 . 1 . . . . 18 I H . 15714 1 49 . 1 1 18 18 ILE CA C 13 56.776 0.011 . 1 . . . . 18 I CA . 15714 1 50 . 1 1 18 18 ILE N N 15 126.666 0.014 . 1 . . . . 18 I N . 15714 1 51 . 1 1 19 19 ASN H H 1 8.768 0.002 . 1 . . . . 19 N H . 15714 1 52 . 1 1 19 19 ASN CA C 13 52.352 0.004 . 1 . . . . 19 N CA . 15714 1 53 . 1 1 19 19 ASN N N 15 124.415 0.019 . 1 . . . . 19 N N . 15714 1 54 . 1 1 20 20 PHE H H 1 8.504 0.030 . 1 . . . . 20 F H . 15714 1 55 . 1 1 20 20 PHE CA C 13 55.237 0.006 . 1 . . . . 20 F CA . 15714 1 56 . 1 1 20 20 PHE N N 15 115.056 0.007 . 1 . . . . 20 F N . 15714 1 57 . 1 1 21 21 GLU H H 1 9.618 0.002 . 1 . . . . 21 E H . 15714 1 58 . 1 1 21 21 GLU CA C 13 56.182 0.002 . 1 . . . . 21 E CA . 15714 1 59 . 1 1 21 21 GLU N N 15 122.214 0.009 . 1 . . . . 21 E N . 15714 1 60 . 1 1 22 22 GLN H H 1 9.170 0.001 . 1 . . . . 22 Q H . 15714 1 61 . 1 1 22 22 GLN CA C 13 54.525 0.002 . 1 . . . . 22 Q CA . 15714 1 62 . 1 1 22 22 GLN N N 15 129.770 0.028 . 1 . . . . 22 Q N . 15714 1 63 . 1 1 23 23 LYS H H 1 9.217 0.002 . 1 . . . . 23 K H . 15714 1 64 . 1 1 23 23 LYS CA C 13 59.688 0.003 . 1 . . . . 23 K CA . 15714 1 65 . 1 1 23 23 LYS N N 15 130.103 0.006 . 1 . . . . 23 K N . 15714 1 66 . 1 1 24 24 GLU H H 1 8.141 0.030 . 1 . . . . 24 E H . 15714 1 67 . 1 1 24 24 GLU CA C 13 54.341 0.001 . 1 . . . . 24 E CA . 15714 1 68 . 1 1 24 24 GLU N N 15 115.685 0.023 . 1 . . . . 24 E N . 15714 1 69 . 1 1 25 25 SER H H 1 8.839 0.002 . 1 . . . . 25 S H . 15714 1 70 . 1 1 25 25 SER CA C 13 61.115 0.006 . 1 . . . . 25 S CA . 15714 1 71 . 1 1 25 25 SER N N 15 118.360 0.039 . 1 . . . . 25 S N . 15714 1 72 . 1 1 26 26 ASN H H 1 8.321 0.002 . 1 . . . . 26 N H . 15714 1 73 . 1 1 26 26 ASN CA C 13 52.927 0.004 . 1 . . . . 26 N CA . 15714 1 74 . 1 1 26 26 ASN N N 15 117.023 0.017 . 1 . . . . 26 N N . 15714 1 75 . 1 1 27 27 GLY H H 1 7.927 0.002 . 1 . . . . 27 G H . 15714 1 76 . 1 1 27 27 GLY CA C 13 44.601 0.030 . 1 . . . . 27 G CA . 15714 1 77 . 1 1 27 27 GLY N N 15 108.075 0.029 . 1 . . . . 27 G N . 15714 1 78 . 1 1 29 29 VAL H H 1 8.974 0.030 . 1 . . . . 29 V H . 15714 1 79 . 1 1 29 29 VAL CA C 13 61.138 0.030 . 1 . . . . 29 V CA . 15714 1 80 . 1 1 29 29 VAL N N 15 121.516 0.030 . 1 . . . . 29 V N . 15714 1 81 . 1 1 30 30 LYS H H 1 9.163 0.001 . 1 . . . . 30 K H . 15714 1 82 . 1 1 30 30 LYS CA C 13 55.829 0.005 . 1 . . . . 30 K CA . 15714 1 83 . 1 1 30 30 LYS N N 15 128.426 0.002 . 1 . . . . 30 K N . 15714 1 84 . 1 1 31 31 VAL H H 1 9.236 0.004 . 1 . . . . 31 V H . 15714 1 85 . 1 1 31 31 VAL CA C 13 60.469 0.002 . 1 . . . . 31 V CA . 15714 1 86 . 1 1 31 31 VAL N N 15 126.703 0.026 . 1 . . . . 31 V N . 15714 1 87 . 1 1 32 32 TRP H H 1 9.024 0.002 . 1 . . . . 32 W H . 15714 1 88 . 1 1 32 32 TRP CA C 13 56.135 0.006 . 1 . . . . 32 W CA . 15714 1 89 . 1 1 32 32 TRP N N 15 125.559 0.016 . 1 . . . . 32 W N . 15714 1 90 . 1 1 33 33 GLY H H 1 8.476 0.002 . 1 . . . . 33 G H . 15714 1 91 . 1 1 33 33 GLY CA C 13 44.748 0.008 . 1 . . . . 33 G CA . 15714 1 92 . 1 1 33 33 GLY N N 15 108.424 0.015 . 1 . . . . 33 G N . 15714 1 93 . 1 1 34 34 SER H H 1 7.828 0.001 . 1 . . . . 34 S H . 15714 1 94 . 1 1 34 34 SER CA C 13 57.054 0.001 . 1 . . . . 34 S CA . 15714 1 95 . 1 1 34 34 SER N N 15 114.167 0.013 . 1 . . . . 34 S N . 15714 1 96 . 1 1 35 35 ILE H H 1 8.670 0.004 . 1 . . . . 35 I H . 15714 1 97 . 1 1 35 35 ILE CA C 13 60.166 0.001 . 1 . . . . 35 I CA . 15714 1 98 . 1 1 35 35 ILE N N 15 123.498 0.012 . 1 . . . . 35 I N . 15714 1 99 . 1 1 36 36 LYS H H 1 9.072 0.001 . 1 . . . . 36 K H . 15714 1 100 . 1 1 36 36 LYS CA C 13 54.536 0.004 . 1 . . . . 36 K CA . 15714 1 101 . 1 1 36 36 LYS N N 15 124.322 0.005 . 1 . . . . 36 K N . 15714 1 102 . 1 1 37 37 GLY H H 1 8.161 0.030 . 1 . . . . 37 G H . 15714 1 103 . 1 1 37 37 GLY CA C 13 45.696 0.020 . 1 . . . . 37 G CA . 15714 1 104 . 1 1 37 37 GLY N N 15 105.890 0.009 . 1 . . . . 37 G N . 15714 1 105 . 1 1 38 38 LEU H H 1 8.428 0.003 . 1 . . . . 38 L H . 15714 1 106 . 1 1 38 38 LEU CA C 13 53.611 0.003 . 1 . . . . 38 L CA . 15714 1 107 . 1 1 38 38 LEU N N 15 120.903 0.019 . 1 . . . . 38 L N . 15714 1 108 . 1 1 39 39 THR H H 1 8.158 0.002 . 1 . . . . 39 T H . 15714 1 109 . 1 1 39 39 THR CA C 13 61.340 0.014 . 1 . . . . 39 T CA . 15714 1 110 . 1 1 39 39 THR N N 15 111.209 0.021 . 1 . . . . 39 T N . 15714 1 111 . 1 1 40 40 GLU H H 1 8.609 0.152 . 1 . . . . 40 E H . 15714 1 112 . 1 1 40 40 GLU CA C 13 57.417 0.009 . 1 . . . . 40 E CA . 15714 1 113 . 1 1 40 40 GLU N N 15 124.913 1.891 . 1 . . . . 40 E N . 15714 1 114 . 1 1 41 41 GLY H H 1 8.749 0.003 . 1 . . . . 41 G H . 15714 1 115 . 1 1 41 41 GLY CA C 13 43.276 0.005 . 1 . . . . 41 G CA . 15714 1 116 . 1 1 41 41 GLY N N 15 113.480 0.014 . 1 . . . . 41 G N . 15714 1 117 . 1 1 42 42 LEU H H 1 8.249 0.002 . 1 . . . . 42 L H . 15714 1 118 . 1 1 42 42 LEU CA C 13 55.086 0.007 . 1 . . . . 42 L CA . 15714 1 119 . 1 1 42 42 LEU N N 15 120.433 0.027 . 1 . . . . 42 L N . 15714 1 120 . 1 1 43 43 HIS H H 1 8.740 0.003 . 1 . . . . 43 H H . 15714 1 121 . 1 1 43 43 HIS CA C 13 54.517 0.007 . 1 . . . . 43 H CA . 15714 1 122 . 1 1 43 43 HIS N N 15 116.196 0.035 . 1 . . . . 43 H N . 15714 1 123 . 1 1 44 44 GLY H H 1 8.688 0.005 . 1 . . . . 44 G H . 15714 1 124 . 1 1 44 44 GLY CA C 13 46.257 0.047 . 1 . . . . 44 G CA . 15714 1 125 . 1 1 44 44 GLY N N 15 112.498 0.047 . 1 . . . . 44 G N . 15714 1 126 . 1 1 45 45 PHE H H 1 8.759 0.004 . 1 . . . . 45 F H . 15714 1 127 . 1 1 45 45 PHE CA C 13 54.936 0.008 . 1 . . . . 45 F CA . 15714 1 128 . 1 1 45 45 PHE N N 15 127.634 0.045 . 1 . . . . 45 F N . 15714 1 129 . 1 1 46 46 HIS H H 1 8.806 0.002 . 1 . . . . 46 H H . 15714 1 130 . 1 1 46 46 HIS CA C 13 53.335 0.019 . 1 . . . . 46 H CA . 15714 1 131 . 1 1 46 46 HIS N N 15 121.356 0.006 . 1 . . . . 46 H N . 15714 1 132 . 1 1 47 47 VAL H H 1 9.069 0.003 . 1 . . . . 47 V H . 15714 1 133 . 1 1 47 47 VAL CA C 13 61.381 0.030 . 1 . . . . 47 V CA . 15714 1 134 . 1 1 47 47 VAL N N 15 121.864 0.018 . 1 . . . . 47 V N . 15714 1 135 . 1 1 48 48 HIS H H 1 9.677 0.005 . 1 . . . . 48 H H . 15714 1 136 . 1 1 48 48 HIS CA C 13 55.620 0.018 . 1 . . . . 48 H CA . 15714 1 137 . 1 1 48 48 HIS N N 15 128.349 0.025 . 1 . . . . 48 H N . 15714 1 138 . 1 1 49 49 GLU H H 1 8.939 0.004 . 1 . . . . 49 E H . 15714 1 139 . 1 1 49 49 GLU CA C 13 56.530 0.005 . 1 . . . . 49 E CA . 15714 1 140 . 1 1 49 49 GLU N N 15 123.586 0.072 . 1 . . . . 49 E N . 15714 1 141 . 1 1 50 50 GLU H H 1 8.727 0.005 . 1 . . . . 50 E H . 15714 1 142 . 1 1 50 50 GLU CA C 13 56.396 0.007 . 1 . . . . 50 E CA . 15714 1 143 . 1 1 50 50 GLU N N 15 122.336 0.027 . 1 . . . . 50 E N . 15714 1 144 . 1 1 51 51 GLU H H 1 8.579 0.004 . 1 . . . . 51 E H . 15714 1 145 . 1 1 51 51 GLU CA C 13 56.671 0.024 . 1 . . . . 51 E CA . 15714 1 146 . 1 1 51 51 GLU N N 15 121.672 0.045 . 1 . . . . 51 E N . 15714 1 147 . 1 1 52 52 ASP H H 1 8.286 0.005 . 1 . . . . 52 D H . 15714 1 148 . 1 1 52 52 ASP CA C 13 54.031 0.023 . 1 . . . . 52 D CA . 15714 1 149 . 1 1 52 52 ASP N N 15 120.222 0.031 . 1 . . . . 52 D N . 15714 1 150 . 1 1 53 53 ASN H H 1 8.469 0.030 . 1 . . . . 53 N H . 15714 1 151 . 1 1 53 53 ASN CA C 13 53.665 0.006 . 1 . . . . 53 N CA . 15714 1 152 . 1 1 53 53 ASN N N 15 119.460 0.028 . 1 . . . . 53 N N . 15714 1 153 . 1 1 54 54 THR H H 1 8.236 0.001 . 1 . . . . 54 T H . 15714 1 154 . 1 1 54 54 THR CA C 13 62.742 0.002 . 1 . . . . 54 T CA . 15714 1 155 . 1 1 54 54 THR N N 15 113.449 0.012 . 1 . . . . 54 T N . 15714 1 156 . 1 1 55 55 ALA H H 1 8.177 0.001 . 1 . . . . 55 A H . 15714 1 157 . 1 1 55 55 ALA CA C 13 52.773 0.001 . 1 . . . . 55 A CA . 15714 1 158 . 1 1 55 55 ALA N N 15 125.276 0.014 . 1 . . . . 55 A N . 15714 1 159 . 1 1 56 56 GLY H H 1 8.167 0.004 . 1 . . . . 56 G H . 15714 1 160 . 1 1 56 56 GLY CA C 13 45.490 0.001 . 1 . . . . 56 G CA . 15714 1 161 . 1 1 56 56 GLY N N 15 107.445 0.012 . 1 . . . . 56 G N . 15714 1 162 . 1 1 57 57 CYS H H 1 8.542 0.002 . 1 . . . . 57 C H . 15714 1 163 . 1 1 57 57 CYS CA C 13 55.835 0.025 . 1 . . . . 57 C CA . 15714 1 164 . 1 1 57 57 CYS N N 15 118.808 0.012 . 1 . . . . 57 C N . 15714 1 165 . 1 1 58 58 THR H H 1 8.167 0.001 . 1 . . . . 58 T H . 15714 1 166 . 1 1 58 58 THR CA C 13 62.012 0.019 . 1 . . . . 58 T CA . 15714 1 167 . 1 1 58 58 THR N N 15 114.103 0.006 . 1 . . . . 58 T N . 15714 1 168 . 1 1 59 59 SER H H 1 8.381 0.002 . 1 . . . . 59 S H . 15714 1 169 . 1 1 59 59 SER CA C 13 58.516 0.002 . 1 . . . . 59 S CA . 15714 1 170 . 1 1 59 59 SER N N 15 118.184 0.008 . 1 . . . . 59 S N . 15714 1 171 . 1 1 60 60 ALA H H 1 8.213 0.004 . 6 . . . . 60 A H . 15714 1 172 . 1 1 60 60 ALA CA C 13 52.411 0.004 . 6 . . . . 60 A CA . 15714 1 173 . 1 1 60 60 ALA N N 15 125.358 0.032 . 6 . . . . 60 A N . 15714 1 174 . 1 1 61 61 GLY H H 1 8.125 0.002 . 6 . . . . 61 G H . 15714 1 175 . 1 1 61 61 GLY CA C 13 44.644 0.030 . 6 . . . . 61 G CA . 15714 1 176 . 1 1 61 61 GLY N N 15 107.844 0.016 . 6 . . . . 61 G N . 15714 1 177 . 1 1 62 62 PRO CA C 13 62.654 0.030 . 6 . . . . 62 P CA . 15714 1 178 . 1 1 63 63 HIS H H 1 8.593 0.012 . 6 . . . . 63 H H . 15714 1 179 . 1 1 63 63 HIS CA C 13 56.546 0.001 . 6 . . . . 63 H CA . 15714 1 180 . 1 1 63 63 HIS N N 15 122.201 0.023 . 6 . . . . 63 H N . 15714 1 181 . 1 1 64 64 PHE H H 1 8.516 0.005 . 6 . . . . 64 F H . 15714 1 182 . 1 1 64 64 PHE CA C 13 55.115 0.305 . 6 . . . . 64 F CA . 15714 1 183 . 1 1 64 64 PHE N N 15 121.926 0.034 . 6 . . . . 64 F N . 15714 1 184 . 1 1 66 66 PRO CA C 13 63.658 0.030 . 1 . . . . 66 P CA . 15714 1 185 . 1 1 67 67 LEU H H 1 8.080 0.030 . 1 . . . . 67 L H . 15714 1 186 . 1 1 67 67 LEU CA C 13 55.323 0.003 . 1 . . . . 67 L CA . 15714 1 187 . 1 1 67 67 LEU N N 15 119.625 0.017 . 1 . . . . 67 L N . 15714 1 188 . 1 1 68 68 SER H H 1 7.916 0.001 . 1 . . . . 68 S H . 15714 1 189 . 1 1 68 68 SER CA C 13 58.525 0.002 . 1 . . . . 68 S CA . 15714 1 190 . 1 1 68 68 SER N N 15 115.342 0.017 . 1 . . . . 68 S N . 15714 1 191 . 1 1 69 69 ARG H H 1 8.174 0.004 . 1 . . . . 69 R H . 15714 1 192 . 1 1 69 69 ARG CA C 13 56.002 0.009 . 1 . . . . 69 R CA . 15714 1 193 . 1 1 69 69 ARG N N 15 122.759 0.018 . 1 . . . . 69 R N . 15714 1 194 . 1 1 70 70 LYS H H 1 8.294 0.005 . 1 . . . . 70 K H . 15714 1 195 . 1 1 70 70 LYS CA C 13 56.389 0.030 . 1 . . . . 70 K CA . 15714 1 196 . 1 1 70 70 LYS N N 15 122.217 0.055 . 1 . . . . 70 K N . 15714 1 197 . 1 1 71 71 HIS H H 1 8.235 0.202 . 1 . . . . 71 H H . 15714 1 198 . 1 1 71 71 HIS CA C 13 55.697 0.011 . 1 . . . . 71 H CA . 15714 1 199 . 1 1 71 71 HIS N N 15 121.081 0.799 . 1 . . . . 71 H N . 15714 1 200 . 1 1 72 72 GLY H H 1 8.520 0.007 . 1 . . . . 72 G H . 15714 1 201 . 1 1 72 72 GLY CA C 13 45.179 0.001 . 1 . . . . 72 G CA . 15714 1 202 . 1 1 72 72 GLY N N 15 110.626 0.023 . 1 . . . . 72 G N . 15714 1 203 . 1 1 73 73 GLY H H 1 8.303 0.005 . 1 . . . . 73 G H . 15714 1 204 . 1 1 73 73 GLY CA C 13 44.577 0.030 . 1 . . . . 73 G CA . 15714 1 205 . 1 1 73 73 GLY N N 15 109.185 0.015 . 1 . . . . 73 G N . 15714 1 206 . 1 1 74 74 PRO CA C 13 63.585 0.030 . 1 . . . . 74 P CA . 15714 1 207 . 1 1 75 75 LYS H H 1 8.479 0.004 . 1 . . . . 75 K H . 15714 1 208 . 1 1 75 75 LYS CA C 13 56.429 0.022 . 1 . . . . 75 K CA . 15714 1 209 . 1 1 75 75 LYS N N 15 120.470 0.097 . 1 . . . . 75 K N . 15714 1 210 . 1 1 76 76 ASP H H 1 8.242 0.008 . 1 . . . . 76 D H . 15714 1 211 . 1 1 76 76 ASP CA C 13 54.922 0.001 . 1 . . . . 76 D CA . 15714 1 212 . 1 1 76 76 ASP N N 15 121.054 0.010 . 1 . . . . 76 D N . 15714 1 213 . 1 1 77 77 GLU H H 1 8.331 0.001 . 1 . . . . 77 E H . 15714 1 214 . 1 1 77 77 GLU CA C 13 56.741 0.030 . 1 . . . . 77 E CA . 15714 1 215 . 1 1 77 77 GLU N N 15 120.350 0.027 . 1 . . . . 77 E N . 15714 1 216 . 1 1 78 78 GLU H H 1 8.261 0.008 . 1 . . . . 78 E H . 15714 1 217 . 1 1 78 78 GLU CA C 13 56.602 0.020 . 1 . . . . 78 E CA . 15714 1 218 . 1 1 78 78 GLU N N 15 121.371 0.025 . 1 . . . . 78 E N . 15714 1 219 . 1 1 79 79 ARG H H 1 8.195 0.001 . 1 . . . . 79 R H . 15714 1 220 . 1 1 79 79 ARG CA C 13 55.996 0.005 . 1 . . . . 79 R CA . 15714 1 221 . 1 1 79 79 ARG N N 15 121.435 0.045 . 1 . . . . 79 R N . 15714 1 222 . 1 1 80 80 HIS H H 1 8.663 0.002 . 1 . . . . 80 H H . 15714 1 223 . 1 1 80 80 HIS CA C 13 55.496 0.010 . 1 . . . . 80 H CA . 15714 1 224 . 1 1 80 80 HIS N N 15 120.191 0.053 . 1 . . . . 80 H N . 15714 1 225 . 1 1 81 81 VAL H H 1 8.139 0.002 . 1 . . . . 81 V H . 15714 1 226 . 1 1 81 81 VAL CA C 13 62.505 0.015 . 1 . . . . 81 V CA . 15714 1 227 . 1 1 81 81 VAL N N 15 122.156 0.094 . 1 . . . . 81 V N . 15714 1 228 . 1 1 82 82 GLY H H 1 8.750 0.003 . 1 . . . . 82 G H . 15714 1 229 . 1 1 82 82 GLY CA C 13 45.106 0.030 . 1 . . . . 82 G CA . 15714 1 230 . 1 1 82 82 GLY N N 15 112.625 0.045 . 1 . . . . 82 G N . 15714 1 231 . 1 1 84 84 LEU CA C 13 55.562 0.030 . 1 . . . . 84 L CA . 15714 1 232 . 1 1 85 85 GLY H H 1 8.440 0.011 . 1 . . . . 85 G H . 15714 1 233 . 1 1 85 85 GLY CA C 13 44.706 0.012 . 1 . . . . 85 G CA . 15714 1 234 . 1 1 85 85 GLY N N 15 108.927 0.099 . 1 . . . . 85 G N . 15714 1 235 . 1 1 86 86 ASN H H 1 8.301 0.002 . 1 . . . . 86 N H . 15714 1 236 . 1 1 86 86 ASN CA C 13 52.700 0.002 . 1 . . . . 86 N CA . 15714 1 237 . 1 1 86 86 ASN N N 15 116.937 0.063 . 1 . . . . 86 N N . 15714 1 238 . 1 1 87 87 VAL H H 1 9.026 0.001 . 1 . . . . 87 V H . 15714 1 239 . 1 1 87 87 VAL CA C 13 59.200 0.001 . 1 . . . . 87 V CA . 15714 1 240 . 1 1 87 87 VAL N N 15 114.986 0.042 . 1 . . . . 87 V N . 15714 1 241 . 1 1 88 88 THR H H 1 8.670 0.005 . 1 . . . . 88 T H . 15714 1 242 . 1 1 88 88 THR CA C 13 61.737 0.001 . 1 . . . . 88 T CA . 15714 1 243 . 1 1 88 88 THR N N 15 118.645 0.018 . 1 . . . . 88 T N . 15714 1 244 . 1 1 89 89 ALA H H 1 9.216 0.004 . 1 . . . . 89 A H . 15714 1 245 . 1 1 89 89 ALA CA C 13 50.127 0.005 . 1 . . . . 89 A CA . 15714 1 246 . 1 1 89 89 ALA N N 15 129.203 0.020 . 1 . . . . 89 A N . 15714 1 247 . 1 1 90 90 ALA H H 1 8.052 0.001 . 1 . . . . 90 A H . 15714 1 248 . 1 1 90 90 ALA CA C 13 51.184 0.007 . 1 . . . . 90 A CA . 15714 1 249 . 1 1 90 90 ALA N N 15 126.935 0.024 . 1 . . . . 90 A N . 15714 1 250 . 1 1 91 91 LYS H H 1 8.389 0.030 . 1 . . . . 91 K H . 15714 1 251 . 1 1 91 91 LYS CA C 13 59.314 0.013 . 1 . . . . 91 K CA . 15714 1 252 . 1 1 91 91 LYS N N 15 118.924 0.012 . 1 . . . . 91 K N . 15714 1 253 . 1 1 92 92 ASP H H 1 7.930 0.004 . 1 . . . . 92 D H . 15714 1 254 . 1 1 92 92 ASP CA C 13 53.291 0.024 . 1 . . . . 92 D CA . 15714 1 255 . 1 1 92 92 ASP N N 15 115.773 0.017 . 1 . . . . 92 D N . 15714 1 256 . 1 1 93 93 GLY H H 1 8.347 0.030 . 1 . . . . 93 G H . 15714 1 257 . 1 1 93 93 GLY CA C 13 46.386 0.030 . 1 . . . . 93 G CA . 15714 1 258 . 1 1 93 93 GLY N N 15 109.910 0.011 . 1 . . . . 93 G N . 15714 1 259 . 1 1 94 94 VAL H H 1 7.422 0.030 . 1 . . . . 94 V H . 15714 1 260 . 1 1 94 94 VAL CA C 13 61.511 0.002 . 1 . . . . 94 V CA . 15714 1 261 . 1 1 94 94 VAL N N 15 118.208 0.002 . 1 . . . . 94 V N . 15714 1 262 . 1 1 95 95 ALA H H 1 9.600 0.001 . 1 . . . . 95 A H . 15714 1 263 . 1 1 95 95 ALA CA C 13 50.345 0.001 . 1 . . . . 95 A CA . 15714 1 264 . 1 1 95 95 ALA N N 15 131.850 0.013 . 1 . . . . 95 A N . 15714 1 265 . 1 1 96 96 ASP H H 1 8.675 0.002 . 1 . . . . 96 D H . 15714 1 266 . 1 1 96 96 ASP CA C 13 54.151 0.001 . 1 . . . . 96 D CA . 15714 1 267 . 1 1 96 96 ASP N N 15 124.955 0.019 . 1 . . . . 96 D N . 15714 1 268 . 1 1 97 97 VAL H H 1 8.631 0.007 . 1 . . . . 97 V H . 15714 1 269 . 1 1 97 97 VAL CA C 13 61.873 0.009 . 1 . . . . 97 V CA . 15714 1 270 . 1 1 97 97 VAL N N 15 124.778 0.039 . 1 . . . . 97 V N . 15714 1 271 . 1 1 98 98 SER H H 1 8.845 0.002 . 1 . . . . 98 S H . 15714 1 272 . 1 1 98 98 SER CA C 13 58.272 0.019 . 1 . . . . 98 S CA . 15714 1 273 . 1 1 98 98 SER N N 15 123.738 0.012 . 1 . . . . 98 S N . 15714 1 274 . 1 1 99 99 ILE H H 1 9.405 0.002 . 1 . . . . 99 I H . 15714 1 275 . 1 1 99 99 ILE CA C 13 60.279 0.005 . 1 . . . . 99 I CA . 15714 1 276 . 1 1 99 99 ILE N N 15 126.337 0.020 . 1 . . . . 99 I N . 15714 1 277 . 1 1 100 100 GLU H H 1 8.641 0.001 . 1 . . . . 100 E H . 15714 1 278 . 1 1 100 100 GLU CA C 13 55.692 0.018 . 1 . . . . 100 E CA . 15714 1 279 . 1 1 100 100 GLU N N 15 124.742 0.031 . 1 . . . . 100 E N . 15714 1 280 . 1 1 101 101 ASP H H 1 9.173 0.002 . 1 . . . . 101 D H . 15714 1 281 . 1 1 101 101 ASP CA C 13 53.965 0.004 . 1 . . . . 101 D CA . 15714 1 282 . 1 1 101 101 ASP N N 15 126.747 0.019 . 1 . . . . 101 D N . 15714 1 283 . 1 1 102 102 SER H H 1 8.909 0.005 . 1 . . . . 102 S H . 15714 1 284 . 1 1 102 102 SER CA C 13 58.592 0.009 . 1 . . . . 102 S CA . 15714 1 285 . 1 1 102 102 SER N N 15 119.343 0.009 . 1 . . . . 102 S N . 15714 1 286 . 1 1 103 103 VAL H H 1 8.830 0.006 . 1 . . . . 103 V H . 15714 1 287 . 1 1 103 103 VAL CA C 13 64.130 0.009 . 1 . . . . 103 V CA . 15714 1 288 . 1 1 103 103 VAL N N 15 122.832 0.076 . 1 . . . . 103 V N . 15714 1 289 . 1 1 104 104 ILE H H 1 7.814 0.006 . 1 . . . . 104 I H . 15714 1 290 . 1 1 104 104 ILE CA C 13 61.441 0.007 . 1 . . . . 104 I CA . 15714 1 291 . 1 1 104 104 ILE N N 15 113.550 0.042 . 1 . . . . 104 I N . 15714 1 292 . 1 1 105 105 SER H H 1 7.606 0.003 . 1 . . . . 105 S H . 15714 1 293 . 1 1 105 105 SER CA C 13 56.197 0.004 . 1 . . . . 105 S CA . 15714 1 294 . 1 1 105 105 SER N N 15 108.679 0.008 . 1 . . . . 105 S N . 15714 1 295 . 1 1 106 106 LEU H H 1 8.441 0.002 . 1 . . . . 106 L H . 15714 1 296 . 1 1 106 106 LEU CA C 13 54.570 0.012 . 1 . . . . 106 L CA . 15714 1 297 . 1 1 106 106 LEU N N 15 121.983 0.015 . 1 . . . . 106 L N . 15714 1 298 . 1 1 107 107 SER H H 1 8.213 0.002 . 1 . . . . 107 S H . 15714 1 299 . 1 1 107 107 SER CA C 13 57.281 0.001 . 1 . . . . 107 S CA . 15714 1 300 . 1 1 107 107 SER N N 15 112.405 0.005 . 1 . . . . 107 S N . 15714 1 301 . 1 1 108 108 GLY H H 1 8.613 0.030 . 1 . . . . 108 G H . 15714 1 302 . 1 1 108 108 GLY CA C 13 44.790 0.001 . 1 . . . . 108 G CA . 15714 1 303 . 1 1 108 108 GLY N N 15 108.551 0.020 . 1 . . . . 108 G N . 15714 1 304 . 1 1 109 109 ASP H H 1 8.606 0.001 . 1 . . . . 109 D H . 15714 1 305 . 1 1 109 109 ASP CA C 13 56.478 0.006 . 1 . . . . 109 D CA . 15714 1 306 . 1 1 109 109 ASP N N 15 119.678 0.027 . 1 . . . . 109 D N . 15714 1 307 . 1 1 110 110 HIS H H 1 8.834 0.003 . 1 . . . . 110 H H . 15714 1 308 . 1 1 110 110 HIS CA C 13 53.686 0.003 . 1 . . . . 110 H CA . 15714 1 309 . 1 1 110 110 HIS N N 15 116.781 0.016 . 1 . . . . 110 H N . 15714 1 310 . 1 1 111 111 ALA H H 1 7.078 0.002 . 1 . . . . 111 A H . 15714 1 311 . 1 1 111 111 ALA CA C 13 52.322 0.002 . 1 . . . . 111 A CA . 15714 1 312 . 1 1 111 111 ALA N N 15 121.262 0.015 . 1 . . . . 111 A N . 15714 1 313 . 1 1 112 112 ILE H H 1 7.816 0.002 . 1 . . . . 112 I H . 15714 1 314 . 1 1 112 112 ILE CA C 13 61.847 0.006 . 1 . . . . 112 I CA . 15714 1 315 . 1 1 112 112 ILE N N 15 108.760 0.009 . 1 . . . . 112 I N . 15714 1 316 . 1 1 113 113 ILE H H 1 6.226 0.001 . 1 . . . . 113 I H . 15714 1 317 . 1 1 113 113 ILE CA C 13 61.480 0.005 . 1 . . . . 113 I CA . 15714 1 318 . 1 1 113 113 ILE N N 15 118.468 0.030 . 1 . . . . 113 I N . 15714 1 319 . 1 1 114 114 GLY H H 1 9.227 0.002 . 1 . . . . 114 G H . 15714 1 320 . 1 1 114 114 GLY CA C 13 45.117 0.008 . 1 . . . . 114 G CA . 15714 1 321 . 1 1 114 114 GLY N N 15 116.895 0.013 . 1 . . . . 114 G N . 15714 1 322 . 1 1 115 115 ARG H H 1 7.793 0.002 . 1 . . . . 115 R H . 15714 1 323 . 1 1 115 115 ARG CA C 13 55.566 0.030 . 1 . . . . 115 R CA . 15714 1 324 . 1 1 115 115 ARG N N 15 119.021 0.010 . 1 . . . . 115 R N . 15714 1 325 . 1 1 116 116 THR H H 1 8.418 0.030 . 1 . . . . 116 T H . 15714 1 326 . 1 1 116 116 THR CA C 13 62.179 0.001 . 1 . . . . 116 T CA . 15714 1 327 . 1 1 116 116 THR N N 15 113.769 0.030 . 1 . . . . 116 T N . 15714 1 328 . 1 1 117 117 LEU H H 1 9.189 0.002 . 1 . . . . 117 L H . 15714 1 329 . 1 1 117 117 LEU CA C 13 53.652 0.001 . 1 . . . . 117 L CA . 15714 1 330 . 1 1 117 117 LEU N N 15 129.501 0.074 . 1 . . . . 117 L N . 15714 1 331 . 1 1 118 118 VAL H H 1 9.031 0.002 . 1 . . . . 118 V H . 15714 1 332 . 1 1 118 118 VAL CA C 13 60.509 0.030 . 1 . . . . 118 V CA . 15714 1 333 . 1 1 118 118 VAL N N 15 123.753 0.030 . 1 . . . . 118 V N . 15714 1 334 . 1 1 120 120 HIS H H 1 9.369 0.006 . 1 . . . . 120 H H . 15714 1 335 . 1 1 120 120 HIS CA C 13 56.337 0.011 . 1 . . . . 120 H CA . 15714 1 336 . 1 1 120 120 HIS N N 15 128.038 0.004 . 1 . . . . 120 H N . 15714 1 337 . 1 1 121 121 GLU H H 1 8.845 0.003 . 1 . . . . 121 E H . 15714 1 338 . 1 1 121 121 GLU CA C 13 59.355 0.030 . 1 . . . . 121 E CA . 15714 1 339 . 1 1 121 121 GLU N N 15 122.465 0.019 . 1 . . . . 121 E N . 15714 1 340 . 1 1 122 122 LYS H H 1 8.793 0.030 . 1 . . . . 122 K H . 15714 1 341 . 1 1 122 122 LYS CA C 13 54.950 0.007 . 1 . . . . 122 K CA . 15714 1 342 . 1 1 122 122 LYS N N 15 118.777 0.083 . 1 . . . . 122 K N . 15714 1 343 . 1 1 123 123 ALA H H 1 8.275 0.001 . 1 . . . . 123 A H . 15714 1 344 . 1 1 123 123 ALA CA C 13 51.852 0.011 . 1 . . . . 123 A CA . 15714 1 345 . 1 1 123 123 ALA N N 15 124.501 0.021 . 1 . . . . 123 A N . 15714 1 346 . 1 1 124 124 ASP H H 1 9.156 0.021 . 1 . . . . 124 D H . 15714 1 347 . 1 1 124 124 ASP CA C 13 54.432 0.009 . 1 . . . . 124 D CA . 15714 1 348 . 1 1 124 124 ASP N N 15 120.848 0.018 . 1 . . . . 124 D N . 15714 1 349 . 1 1 125 125 ASP H H 1 8.534 0.006 . 1 . . . . 125 D H . 15714 1 350 . 1 1 125 125 ASP CA C 13 54.032 0.001 . 1 . . . . 125 D CA . 15714 1 351 . 1 1 125 125 ASP N N 15 122.750 0.051 . 1 . . . . 125 D N . 15714 1 352 . 1 1 126 126 LEU H H 1 8.411 0.004 . 1 . . . . 126 L H . 15714 1 353 . 1 1 126 126 LEU CA C 13 55.602 0.002 . 1 . . . . 126 L CA . 15714 1 354 . 1 1 126 126 LEU N N 15 122.452 0.006 . 1 . . . . 126 L N . 15714 1 355 . 1 1 127 127 GLY H H 1 8.506 0.001 . 1 . . . . 127 G H . 15714 1 356 . 1 1 127 127 GLY CA C 13 45.636 0.004 . 1 . . . . 127 G CA . 15714 1 357 . 1 1 127 127 GLY N N 15 108.860 0.028 . 1 . . . . 127 G N . 15714 1 358 . 1 1 128 128 LYS H H 1 8.110 0.005 . 1 . . . . 128 K H . 15714 1 359 . 1 1 128 128 LYS CA C 13 56.331 0.002 . 1 . . . . 128 K CA . 15714 1 360 . 1 1 128 128 LYS N N 15 120.427 0.031 . 1 . . . . 128 K N . 15714 1 361 . 1 1 129 129 GLY H H 1 8.513 0.001 . 1 . . . . 129 G H . 15714 1 362 . 1 1 129 129 GLY CA C 13 45.422 0.004 . 1 . . . . 129 G CA . 15714 1 363 . 1 1 129 129 GLY N N 15 109.715 0.017 . 1 . . . . 129 G N . 15714 1 364 . 1 1 130 130 GLY H H 1 8.327 0.030 . 1 . . . . 130 G H . 15714 1 365 . 1 1 130 130 GLY CA C 13 45.365 0.001 . 1 . . . . 130 G CA . 15714 1 366 . 1 1 130 130 GLY N N 15 108.761 0.005 . 1 . . . . 130 G N . 15714 1 367 . 1 1 131 131 ASN H H 1 8.373 0.002 . 1 . . . . 131 N H . 15714 1 368 . 1 1 131 131 ASN CA C 13 53.275 0.002 . 1 . . . . 131 N CA . 15714 1 369 . 1 1 131 131 ASN N N 15 118.464 0.026 . 1 . . . . 131 N N . 15714 1 370 . 1 1 132 132 GLU H H 1 8.575 0.002 . 1 . . . . 132 E H . 15714 1 371 . 1 1 132 132 GLU CA C 13 57.340 0.030 . 1 . . . . 132 E CA . 15714 1 372 . 1 1 132 132 GLU N N 15 120.893 0.008 . 1 . . . . 132 E N . 15714 1 373 . 1 1 133 133 GLU H H 1 8.447 0.006 . 1 . . . . 133 E H . 15714 1 374 . 1 1 133 133 GLU CA C 13 57.285 0.007 . 1 . . . . 133 E CA . 15714 1 375 . 1 1 133 133 GLU N N 15 120.993 0.021 . 1 . . . . 133 E N . 15714 1 376 . 1 1 134 134 SER H H 1 8.295 0.003 . 1 . . . . 134 S H . 15714 1 377 . 1 1 134 134 SER CA C 13 59.168 0.006 . 1 . . . . 134 S CA . 15714 1 378 . 1 1 134 134 SER N N 15 115.875 0.025 . 1 . . . . 134 S N . 15714 1 379 . 1 1 135 135 THR H H 1 8.038 0.009 . 1 . . . . 135 T H . 15714 1 380 . 1 1 135 135 THR CA C 13 62.361 0.002 . 1 . . . . 135 T CA . 15714 1 381 . 1 1 135 135 THR N N 15 114.706 0.072 . 1 . . . . 135 T N . 15714 1 382 . 1 1 136 136 LYS H H 1 8.192 0.012 . 1 . . . . 136 K H . 15714 1 383 . 1 1 136 136 LYS CA C 13 56.758 0.003 . 1 . . . . 136 K CA . 15714 1 384 . 1 1 136 136 LYS N N 15 122.749 0.031 . 1 . . . . 136 K N . 15714 1 385 . 1 1 137 137 THR H H 1 8.081 0.004 . 1 . . . . 137 T H . 15714 1 386 . 1 1 137 137 THR CA C 13 61.987 0.004 . 1 . . . . 137 T CA . 15714 1 387 . 1 1 137 137 THR N N 15 113.224 0.082 . 1 . . . . 137 T N . 15714 1 388 . 1 1 138 138 GLY H H 1 8.379 0.006 . 1 . . . . 138 G H . 15714 1 389 . 1 1 138 138 GLY CA C 13 45.543 0.014 . 1 . . . . 138 G CA . 15714 1 390 . 1 1 138 138 GLY N N 15 111.035 0.025 . 1 . . . . 138 G N . 15714 1 391 . 1 1 139 139 ASN H H 1 8.314 0.001 . 1 . . . . 139 N H . 15714 1 392 . 1 1 139 139 ASN CA C 13 53.325 0.011 . 1 . . . . 139 N CA . 15714 1 393 . 1 1 139 139 ASN N N 15 118.490 0.025 . 1 . . . . 139 N N . 15714 1 394 . 1 1 140 140 ALA H H 1 8.340 0.007 . 1 . . . . 140 A H . 15714 1 395 . 1 1 140 140 ALA CA C 13 52.877 0.005 . 1 . . . . 140 A CA . 15714 1 396 . 1 1 140 140 ALA N N 15 123.837 0.035 . 1 . . . . 140 A N . 15714 1 397 . 1 1 141 141 GLY H H 1 8.241 0.030 . 1 . . . . 141 G H . 15714 1 398 . 1 1 141 141 GLY CA C 13 45.242 0.030 . 1 . . . . 141 G CA . 15714 1 399 . 1 1 141 141 GLY N N 15 106.420 0.028 . 1 . . . . 141 G N . 15714 1 400 . 1 1 142 142 SER H H 1 8.681 0.030 . 1 . . . . 142 S H . 15714 1 401 . 1 1 142 142 SER CA C 13 59.111 0.002 . 1 . . . . 142 S CA . 15714 1 402 . 1 1 142 142 SER N N 15 117.205 0.030 . 1 . . . . 142 S N . 15714 1 403 . 1 1 143 143 ARG H H 1 8.675 0.002 . 1 . . . . 143 R H . 15714 1 404 . 1 1 143 143 ARG CA C 13 56.343 0.030 . 1 . . . . 143 R CA . 15714 1 405 . 1 1 143 143 ARG N N 15 121.830 0.006 . 1 . . . . 143 R N . 15714 1 406 . 1 1 145 145 ALA CA C 13 51.539 0.030 . 1 . . . . 145 A CA . 15714 1 407 . 1 1 146 146 CYS H H 1 8.674 0.002 . 1 . . . . 146 C H . 15714 1 408 . 1 1 146 146 CYS CA C 13 54.926 0.004 . 1 . . . . 146 C CA . 15714 1 409 . 1 1 146 146 CYS N N 15 116.074 0.009 . 1 . . . . 146 C N . 15714 1 410 . 1 1 147 147 GLY H H 1 8.660 0.002 . 1 . . . . 147 G H . 15714 1 411 . 1 1 147 147 GLY CA C 13 46.630 0.003 . 1 . . . . 147 G CA . 15714 1 412 . 1 1 147 147 GLY N N 15 110.766 0.032 . 1 . . . . 147 G N . 15714 1 413 . 1 1 148 148 VAL H H 1 8.788 0.002 . 1 . . . . 148 V H . 15714 1 414 . 1 1 148 148 VAL CA C 13 62.709 0.002 . 1 . . . . 148 V CA . 15714 1 415 . 1 1 148 148 VAL N N 15 124.543 0.069 . 1 . . . . 148 V N . 15714 1 416 . 1 1 149 149 ILE H H 1 8.688 0.001 . 1 . . . . 149 I H . 15714 1 417 . 1 1 149 149 ILE CA C 13 62.294 0.003 . 1 . . . . 149 I CA . 15714 1 418 . 1 1 149 149 ILE N N 15 128.706 0.014 . 1 . . . . 149 I N . 15714 1 419 . 1 1 150 150 GLY H H 1 8.896 0.001 . 1 . . . . 150 G H . 15714 1 420 . 1 1 150 150 GLY CA C 13 43.665 0.003 . 1 . . . . 150 G CA . 15714 1 421 . 1 1 150 150 GLY N N 15 117.927 0.005 . 1 . . . . 150 G N . 15714 1 422 . 1 1 151 151 ILE H H 1 8.553 0.030 . 1 . . . . 151 I H . 15714 1 423 . 1 1 151 151 ILE CA C 13 61.447 0.003 . 1 . . . . 151 I CA . 15714 1 424 . 1 1 151 151 ILE N N 15 121.167 0.017 . 1 . . . . 151 I N . 15714 1 425 . 1 1 152 152 ALA H H 1 8.270 0.001 . 1 . . . . 152 A H . 15714 1 426 . 1 1 152 152 ALA CA C 13 51.134 0.001 . 1 . . . . 152 A CA . 15714 1 427 . 1 1 152 152 ALA N N 15 131.018 0.016 . 1 . . . . 152 A N . 15714 1 428 . 1 1 153 153 GLN H H 1 8.040 0.001 . 1 . . . . 153 Q H . 15714 1 429 . 1 1 153 153 GLN CA C 13 57.354 0.030 . 1 . . . . 153 Q CA . 15714 1 430 . 1 1 153 153 GLN N N 15 124.887 0.015 . 1 . . . . 153 Q N . 15714 1 431 . 2 1 60 60 ALA H H 1 8.347 0.006 . 6 . . . . 60 A H . 15714 1 432 . 2 1 60 60 ALA CA C 13 52.624 0.003 . 6 . . . . 60 A CA . 15714 1 433 . 2 1 60 60 ALA N N 15 125.576 0.010 . 6 . . . . 60 A N . 15714 1 434 . 2 1 61 61 GLY H H 1 8.048 0.003 . 6 . . . . 61 G H . 15714 1 435 . 2 1 61 61 GLY CA C 13 43.656 0.030 . 6 . . . . 61 G CA . 15714 1 436 . 2 1 61 61 GLY N N 15 107.349 0.035 . 6 . . . . 61 G N . 15714 1 437 . 2 1 62 62 PRO CA C 13 63.222 0.030 . 6 . . . . 62 P CA . 15714 1 438 . 2 1 63 63 HIS H H 1 8.452 0.042 . 6 . . . . 63 H H . 15714 1 439 . 2 1 63 63 HIS CA C 13 55.449 0.003 . 6 . . . . 63 H CA . 15714 1 440 . 2 1 63 63 HIS N N 15 118.557 0.031 . 6 . . . . 63 H N . 15714 1 441 . 2 1 64 64 PHE H H 1 8.151 0.002 . 6 . . . . 64 F H . 15714 1 442 . 2 1 64 64 PHE CA C 13 57.597 0.002 . 6 . . . . 64 F CA . 15714 1 443 . 2 1 64 64 PHE N N 15 121.825 0.014 . 6 . . . . 64 F N . 15714 1 444 . 2 1 65 65 ASN H H 1 8.431 0.002 . 6 . . . . 65 N H . 15714 1 445 . 2 1 65 65 ASN CA C 13 50.444 0.030 . 6 . . . . 65 N CA . 15714 1 446 . 2 1 65 65 ASN N N 15 123.158 0.007 . 6 . . . . 65 N N . 15714 1 stop_ save_