data_25889 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for PARP-1 F1F2 domains (at 200mM NaCl) ; _BMRB_accession_number 25889 _BMRB_flat_file_name bmr25889.str _Entry_type original _Submission_date 2015-10-08 _Accession_date 2015-10-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neuhaus David . . 2 Eustermann Sebastian . . 3 Yang Ji-Chun . . 4 Wu Wing-Fung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 191 "15N chemical shifts" 191 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-07 update author 'update entry title, etc.' 2016-07-22 update BMRB 'update entry citation' 2015-11-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25888 'F1F2-DNA complex' 25890 'DNA free' 25891 'F1F2F3-DNA complex' 25892 'F1F2F3 free' 25893 'F3 free' 25894 'F1F2F3-WGR-DNA complex' 25895 'WGR free' stop_ _Original_release_date 2015-11-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26626479 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eustermann Sebastian . . 2 Wu Wing-Fung . . 3 Langelier Marie-France . . 4 Yang Ji-Chun . . 5 Easton Laura E. . 6 Riccio Amanda . . 7 Pascal John M. . 8 Neuhaus David . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 60 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 742 _Page_last 754 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'F1F2 free' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label F1F2 $F1F2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_F1F2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common F1F2 _Molecular_mass 24106.734 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MAESSDKLYRVEYAKSGRAS CKKCSESIPKDSLRMAIMVQ SPMFDGKVPHWYHFSCFWKV GHSIRHPDVEVDGFSELRWD DQQKVKKTAEAGGVTGKGQD GIGSKAEKTLGDFAAEYAKS NRSTCKGCMEKIEKGQVRLS KKMVDPEKPQLGMIDRWYHP GCFVKNREELGFRPEYSASQ LKGFSLLATEDKEALKKQLP GVKSEGKRKGDEVD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 SER 5 SER 6 ASP 7 LYS 8 LEU 9 TYR 10 ARG 11 VAL 12 GLU 13 TYR 14 ALA 15 LYS 16 SER 17 GLY 18 ARG 19 ALA 20 SER 21 CYS 22 LYS 23 LYS 24 CYS 25 SER 26 GLU 27 SER 28 ILE 29 PRO 30 LYS 31 ASP 32 SER 33 LEU 34 ARG 35 MET 36 ALA 37 ILE 38 MET 39 VAL 40 GLN 41 SER 42 PRO 43 MET 44 PHE 45 ASP 46 GLY 47 LYS 48 VAL 49 PRO 50 HIS 51 TRP 52 TYR 53 HIS 54 PHE 55 SER 56 CYS 57 PHE 58 TRP 59 LYS 60 VAL 61 GLY 62 HIS 63 SER 64 ILE 65 ARG 66 HIS 67 PRO 68 ASP 69 VAL 70 GLU 71 VAL 72 ASP 73 GLY 74 PHE 75 SER 76 GLU 77 LEU 78 ARG 79 TRP 80 ASP 81 ASP 82 GLN 83 GLN 84 LYS 85 VAL 86 LYS 87 LYS 88 THR 89 ALA 90 GLU 91 ALA 92 GLY 93 GLY 94 VAL 95 THR 96 GLY 97 LYS 98 GLY 99 GLN 100 ASP 101 GLY 102 ILE 103 GLY 104 SER 105 LYS 106 ALA 107 GLU 108 LYS 109 THR 110 LEU 111 GLY 112 ASP 113 PHE 114 ALA 115 ALA 116 GLU 117 TYR 118 ALA 119 LYS 120 SER 121 ASN 122 ARG 123 SER 124 THR 125 CYS 126 LYS 127 GLY 128 CYS 129 MET 130 GLU 131 LYS 132 ILE 133 GLU 134 LYS 135 GLY 136 GLN 137 VAL 138 ARG 139 LEU 140 SER 141 LYS 142 LYS 143 MET 144 VAL 145 ASP 146 PRO 147 GLU 148 LYS 149 PRO 150 GLN 151 LEU 152 GLY 153 MET 154 ILE 155 ASP 156 ARG 157 TRP 158 TYR 159 HIS 160 PRO 161 GLY 162 CYS 163 PHE 164 VAL 165 LYS 166 ASN 167 ARG 168 GLU 169 GLU 170 LEU 171 GLY 172 PHE 173 ARG 174 PRO 175 GLU 176 TYR 177 SER 178 ALA 179 SER 180 GLN 181 LEU 182 LYS 183 GLY 184 PHE 185 SER 186 LEU 187 LEU 188 ALA 189 THR 190 GLU 191 ASP 192 LYS 193 GLU 194 ALA 195 LEU 196 LYS 197 LYS 198 GLN 199 LEU 200 PRO 201 GLY 202 VAL 203 LYS 204 SER 205 GLU 206 GLY 207 LYS 208 ARG 209 LYS 210 GLY 211 ASP 212 GLU 213 VAL 214 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $F1F2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $F1F2 'recombinant technology' . Escherichia coli BL21 DE3 Pet13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_free_F1F2_high_salt _Saveframe_category sample _Sample_type solution _Details 'Uniform [2H,15N,13C]' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM '[U-15N; U-13C; U-2H]' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] ZnSO4 0.1 uM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_av800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance I' _Field_strength 800 _Details . save_ save_av700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _Field_strength 700 _Details . save_ save_dmx600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_drx500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $free_F1F2_high_salt save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 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_chemical_shifts_free_F1F2_high_salt _Saveframe_category assigned_chemical_shifts _Details ; All amide group chemical shifts derived from TROSY data have been corrected by adding [1J(NH)]/2 in the 1H dimension and subtracting [1J(NH)]/2 in the 15N dimension. ; loop_ _Experiment_label '2D 1H-15N TROSY' stop_ loop_ _Sample_label $free_F1F2_high_salt stop_ _Sample_conditions_label $sample_conditions_3 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name F1F2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 7 7 LYS H H 8.178 0.02 1 2 7 7 LYS N N 120.643 0.1 1 3 8 8 LEU H H 8.892 0.02 1 4 8 8 LEU N N 122.930 0.1 1 5 9 9 TYR H H 6.817 0.02 1 6 9 9 TYR N N 110.537 0.1 1 7 10 10 ARG H H 8.428 0.02 1 8 10 10 ARG N N 120.477 0.1 1 9 11 11 VAL H H 8.864 0.02 1 10 11 11 VAL N N 122.264 0.1 1 11 12 12 GLU H H 8.448 0.02 1 12 12 12 GLU N N 119.209 0.1 1 13 13 13 TYR H H 7.938 0.02 1 14 13 13 TYR N N 119.068 0.1 1 15 14 14 ALA H H 9.354 0.02 1 16 14 14 ALA N N 126.678 0.1 1 17 16 16 SER H H 7.488 0.02 1 18 16 16 SER N N 109.860 0.1 1 19 18 18 ARG H H 7.462 0.02 1 20 18 18 ARG N N 115.670 0.1 1 21 19 19 ALA H H 8.458 0.02 1 22 19 19 ALA N N 123.475 0.1 1 23 20 20 SER H H 8.260 0.02 1 24 20 20 SER N N 115.211 0.1 1 25 21 21 CYS H H 8.205 0.02 1 26 21 21 CYS N N 125.329 0.1 1 27 22 22 LYS H H 8.482 0.02 1 28 22 22 LYS N N 129.192 0.1 1 29 23 23 LYS H H 8.800 0.02 1 30 23 23 LYS N N 120.628 0.1 1 31 24 24 CYS H H 8.097 0.02 1 32 24 24 CYS N N 116.534 0.1 1 33 25 25 SER H H 8.058 0.02 1 34 25 25 SER N N 115.492 0.1 1 35 26 26 GLU H H 8.334 0.02 1 36 26 26 GLU N N 120.892 0.1 1 37 27 27 SER H H 8.851 0.02 1 38 27 27 SER N N 116.512 0.1 1 39 28 28 ILE H H 8.343 0.02 1 40 28 28 ILE N N 127.121 0.1 1 41 30 30 LYS H H 8.665 0.02 1 42 30 30 LYS N N 123.944 0.1 1 43 31 31 ASP H H 9.380 0.02 1 44 31 31 ASP N N 120.048 0.1 1 45 32 32 SER H H 7.861 0.02 1 46 32 32 SER N N 115.696 0.1 1 47 33 33 LEU H H 8.833 0.02 1 48 33 33 LEU N N 123.158 0.1 1 49 34 34 ARG H H 9.329 0.02 1 50 34 34 ARG N N 124.264 0.1 1 51 35 35 MET H H 8.635 0.02 1 52 35 35 MET N N 119.140 0.1 1 53 36 36 ALA H H 9.371 0.02 1 54 36 36 ALA N N 124.063 0.1 1 55 37 37 ILE H H 7.959 0.02 1 56 37 37 ILE N N 116.692 0.1 1 57 38 38 MET H H 8.183 0.02 1 58 38 38 MET N N 124.774 0.1 1 59 39 39 VAL H H 8.682 0.02 1 60 39 39 VAL N N 122.768 0.1 1 61 40 40 GLN H H 8.510 0.02 1 62 40 40 GLN N N 123.732 0.1 1 63 41 41 SER H H 8.769 0.02 1 64 41 41 SER N N 121.472 0.1 1 65 43 43 MET H H 8.068 0.02 1 66 43 43 MET N N 114.992 0.1 1 67 44 44 PHE H H 7.551 0.02 1 68 44 44 PHE N N 116.445 0.1 1 69 45 45 ASP H H 8.388 0.02 1 70 45 45 ASP N N 119.410 0.1 1 71 46 46 GLY H H 7.844 0.02 1 72 46 46 GLY N N 109.771 0.1 1 73 47 47 LYS H H 8.295 0.02 1 74 47 47 LYS N N 118.491 0.1 1 75 48 48 VAL H H 8.999 0.02 1 76 48 48 VAL N N 118.092 0.1 1 77 50 50 HIS H H 8.778 0.02 1 78 50 50 HIS N N 124.773 0.1 1 79 51 51 TRP H H 8.121 0.02 1 80 51 51 TRP N N 120.740 0.1 1 81 52 52 TYR H H 9.531 0.02 1 82 52 52 TYR N N 115.800 0.1 1 83 53 53 HIS H H 8.838 0.02 1 84 53 53 HIS N N 118.630 0.1 1 85 54 54 PHE H H 8.567 0.02 1 86 54 54 PHE N N 123.064 0.1 1 87 55 55 SER H H 9.212 0.02 1 88 55 55 SER N N 109.436 0.1 1 89 56 56 CYS H H 7.025 0.02 1 90 56 56 CYS N N 119.668 0.1 1 91 57 57 PHE H H 8.067 0.02 1 92 57 57 PHE N N 117.851 0.1 1 93 58 58 TRP H H 6.579 0.02 1 94 58 58 TRP N N 114.972 0.1 1 95 59 59 LYS H H 7.577 0.02 1 96 59 59 LYS N N 117.471 0.1 1 97 60 60 VAL H H 7.093 0.02 1 98 60 60 VAL N N 114.577 0.1 1 99 61 61 GLY H H 7.458 0.02 1 100 61 61 GLY N N 106.512 0.1 1 101 62 62 HIS H H 7.446 0.02 1 102 62 62 HIS N N 119.718 0.1 1 103 63 63 SER H H 8.456 0.02 1 104 63 63 SER N N 116.732 0.1 1 105 64 64 ILE H H 8.823 0.02 1 106 64 64 ILE N N 125.968 0.1 1 107 65 65 ARG H H 8.992 0.02 1 108 65 65 ARG N N 126.818 0.1 1 109 66 66 HIS H H 8.774 0.02 1 110 66 66 HIS N N 116.284 0.1 1 111 68 68 ASP H H 8.528 0.02 1 112 68 68 ASP N N 110.976 0.1 1 113 69 69 VAL H H 7.171 0.02 1 114 69 69 VAL N N 114.819 0.1 1 115 70 70 GLU H H 7.921 0.02 1 116 70 70 GLU N N 115.863 0.1 1 117 71 71 VAL H H 7.865 0.02 1 118 71 71 VAL N N 116.803 0.1 1 119 72 72 ASP H H 9.085 0.02 1 120 72 72 ASP N N 131.538 0.1 1 121 73 73 GLY H H 8.702 0.02 1 122 73 73 GLY N N 113.411 0.1 1 123 74 74 PHE H H 7.670 0.02 1 124 74 74 PHE N N 122.629 0.1 1 125 75 75 SER H H 8.711 0.02 1 126 75 75 SER N N 109.250 0.1 1 127 76 76 GLU H H 7.422 0.02 1 128 76 76 GLU N N 118.191 0.1 1 129 77 77 LEU H H 7.092 0.02 1 130 77 77 LEU N N 118.577 0.1 1 131 78 78 ARG H H 8.742 0.02 1 132 78 78 ARG N N 120.301 0.1 1 133 79 79 TRP H H 9.125 0.02 1 134 79 79 TRP N N 124.659 0.1 1 135 80 80 ASP H H 9.012 0.02 1 136 80 80 ASP N N 115.305 0.1 1 137 81 81 ASP H H 7.218 0.02 1 138 81 81 ASP N N 119.690 0.1 1 139 82 82 GLN H H 8.151 0.02 1 140 82 82 GLN N N 121.352 0.1 1 141 83 83 GLN H H 7.651 0.02 1 142 83 83 GLN N N 115.074 0.1 1 143 84 84 LYS H H 7.582 0.02 1 144 84 84 LYS N N 120.139 0.1 1 145 85 85 VAL H H 8.438 0.02 1 146 85 85 VAL N N 121.018 0.1 1 147 86 86 LYS H H 8.263 0.02 1 148 86 86 LYS N N 118.274 0.1 1 149 87 87 LYS H H 8.648 0.02 1 150 87 87 LYS N N 117.527 0.1 1 151 88 88 THR H H 7.850 0.02 1 152 88 88 THR N N 116.007 0.1 1 153 89 89 ALA H H 7.838 0.02 1 154 89 89 ALA N N 123.090 0.1 1 155 90 90 GLU H H 7.704 0.02 1 156 90 90 GLU N N 116.646 0.1 1 157 91 91 ALA H H 7.512 0.02 1 158 91 91 ALA N N 121.030 0.1 1 159 92 92 GLY H H 7.944 0.02 1 160 92 92 GLY N N 106.583 0.1 1 161 93 93 GLY H H 7.948 0.02 1 162 93 93 GLY N N 107.311 0.1 1 163 94 94 VAL H H 7.886 0.02 1 164 94 94 VAL N N 118.434 0.1 1 165 95 95 THR H H 8.194 0.02 1 166 95 95 THR N N 117.052 0.1 1 167 96 96 GLY H H 8.367 0.02 1 168 96 96 GLY N N 110.967 0.1 1 169 97 97 LYS H H 8.266 0.02 1 170 97 97 LYS N N 120.869 0.1 1 171 98 98 GLY H H 8.514 0.02 1 172 98 98 GLY N N 110.090 0.1 1 173 99 99 GLN H H 8.311 0.02 1 174 99 99 GLN N N 119.939 0.1 1 175 100 100 ASP H H 8.405 0.02 1 176 100 100 ASP N N 120.922 0.1 1 177 101 101 GLY H H 8.312 0.02 1 178 101 101 GLY N N 108.867 0.1 1 179 102 102 ILE H H 8.023 0.02 1 180 102 102 ILE N N 119.928 0.1 1 181 103 103 GLY H H 8.540 0.02 1 182 103 103 GLY N N 112.356 0.1 1 183 106 106 ALA H H 8.208 0.02 1 184 106 106 ALA N N 124.521 0.1 1 185 107 107 GLU H H 8.290 0.02 1 186 107 107 GLU N N 119.969 0.1 1 187 108 108 LYS H H 8.605 0.02 1 188 108 108 LYS N N 123.569 0.1 1 189 109 109 THR H H 8.090 0.02 1 190 109 109 THR N N 116.197 0.1 1 191 110 110 LEU H H 8.899 0.02 1 192 110 110 LEU N N 127.045 0.1 1 193 111 111 GLY H H 8.430 0.02 1 194 111 111 GLY N N 107.075 0.1 1 195 112 112 ASP H H 8.596 0.02 1 196 112 112 ASP N N 116.040 0.1 1 197 113 113 PHE H H 7.351 0.02 1 198 113 113 PHE N N 116.176 0.1 1 199 114 114 ALA H H 8.398 0.02 1 200 114 114 ALA N N 123.441 0.1 1 201 115 115 ALA H H 8.658 0.02 1 202 115 115 ALA N N 118.391 0.1 1 203 116 116 GLU H H 8.656 0.02 1 204 116 116 GLU N N 114.965 0.1 1 205 117 117 TYR H H 8.124 0.02 1 206 117 117 TYR N N 116.853 0.1 1 207 118 118 ALA H H 9.092 0.02 1 208 118 118 ALA N N 125.199 0.1 1 209 120 120 SER H H 7.770 0.02 1 210 120 120 SER N N 113.050 0.1 1 211 122 122 ARG H H 7.745 0.02 1 212 122 122 ARG N N 115.069 0.1 1 213 123 123 SER H H 9.051 0.02 1 214 123 123 SER N N 118.928 0.1 1 215 124 124 THR H H 8.199 0.02 1 216 124 124 THR N N 116.070 0.1 1 217 125 125 CYS H H 8.328 0.02 1 218 125 125 CYS N N 125.889 0.1 1 219 126 126 LYS H H 8.668 0.02 1 220 126 126 LYS N N 129.000 0.1 1 221 127 127 GLY H H 9.158 0.02 1 222 127 127 GLY N N 111.298 0.1 1 223 128 128 CYS H H 8.057 0.02 1 224 128 128 CYS N N 119.184 0.1 1 225 129 129 MET H H 8.116 0.02 1 226 129 129 MET N N 117.223 0.1 1 227 130 130 GLU H H 8.421 0.02 1 228 130 130 GLU N N 119.317 0.1 1 229 131 131 LYS H H 8.679 0.02 1 230 131 131 LYS N N 119.523 0.1 1 231 132 132 ILE H H 8.104 0.02 1 232 132 132 ILE N N 124.512 0.1 1 233 133 133 GLU H H 8.699 0.02 1 234 133 133 GLU N N 127.938 0.1 1 235 134 134 LYS H H 8.365 0.02 1 236 134 134 LYS N N 122.513 0.1 1 237 135 135 GLY H H 9.018 0.02 1 238 135 135 GLY N N 114.488 0.1 1 239 136 136 GLN H H 7.820 0.02 1 240 136 136 GLN N N 118.208 0.1 1 241 137 137 VAL H H 8.695 0.02 1 242 137 137 VAL N N 121.848 0.1 1 243 138 138 ARG H H 9.121 0.02 1 244 138 138 ARG N N 121.245 0.1 1 245 139 139 LEU H H 9.088 0.02 1 246 139 139 LEU N N 121.881 0.1 1 247 140 140 SER H H 9.178 0.02 1 248 140 140 SER N N 115.431 0.1 1 249 141 141 LYS H H 7.901 0.02 1 250 141 141 LYS N N 118.712 0.1 1 251 142 142 LYS H H 8.185 0.02 1 252 142 142 LYS N N 127.055 0.1 1 253 143 143 MET H H 8.829 0.02 1 254 143 143 MET N N 120.556 0.1 1 255 144 144 VAL H H 8.404 0.02 1 256 144 144 VAL N N 122.112 0.1 1 257 145 145 ASP H H 9.404 0.02 1 258 145 145 ASP N N 129.493 0.1 1 259 147 147 GLU H H 8.375 0.02 1 260 147 147 GLU N N 115.676 0.1 1 261 148 148 LYS H H 7.781 0.02 1 262 148 148 LYS N N 118.280 0.1 1 263 150 150 GLN H H 9.258 0.02 1 264 150 150 GLN N N 119.048 0.1 1 265 151 151 LEU H H 7.617 0.02 1 266 151 151 LEU N N 118.992 0.1 1 267 152 152 GLY H H 7.705 0.02 1 268 152 152 GLY N N 105.277 0.1 1 269 153 153 MET H H 8.322 0.02 1 270 153 153 MET N N 119.325 0.1 1 271 154 154 ILE H H 8.599 0.02 1 272 154 154 ILE N N 122.586 0.1 1 273 155 155 ASP H H 8.007 0.02 1 274 155 155 ASP N N 120.067 0.1 1 275 156 156 ARG H H 8.081 0.02 1 276 156 156 ARG N N 123.957 0.1 1 277 157 157 TRP H H 8.008 0.02 1 278 157 157 TRP N N 122.043 0.1 1 279 158 158 TYR H H 9.826 0.02 1 280 158 158 TYR N N 115.435 0.1 1 281 159 159 HIS H H 9.386 0.02 1 282 159 159 HIS N N 120.318 0.1 1 283 161 161 GLY H H 9.260 0.02 1 284 161 161 GLY N N 102.638 0.1 1 285 162 162 CYS H H 7.183 0.02 1 286 162 162 CYS N N 122.244 0.1 1 287 163 163 PHE H H 8.659 0.02 1 288 163 163 PHE N N 124.155 0.1 1 289 164 164 VAL H H 8.236 0.02 1 290 164 164 VAL N N 115.936 0.1 1 291 165 165 LYS H H 7.532 0.02 1 292 165 165 LYS N N 118.494 0.1 1 293 166 166 ASN H H 7.188 0.02 1 294 166 166 ASN N N 115.668 0.1 1 295 167 167 ARG H H 7.135 0.02 1 296 167 167 ARG N N 119.293 0.1 1 297 168 168 GLU H H 8.439 0.02 1 298 168 168 GLU N N 118.534 0.1 1 299 169 169 GLU H H 8.435 0.02 1 300 169 169 GLU N N 123.175 0.1 1 301 170 170 LEU H H 7.825 0.02 1 302 170 170 LEU N N 116.026 0.1 1 303 171 171 GLY H H 7.791 0.02 1 304 171 171 GLY N N 106.963 0.1 1 305 172 172 PHE H H 8.150 0.02 1 306 172 172 PHE N N 123.749 0.1 1 307 173 173 ARG H H 5.988 0.02 1 308 173 173 ARG N N 126.808 0.1 1 309 175 175 GLU H H 8.986 0.02 1 310 175 175 GLU N N 112.641 0.1 1 311 176 176 TYR H H 7.546 0.02 1 312 176 176 TYR N N 122.473 0.1 1 313 177 177 SER H H 8.128 0.02 1 314 177 177 SER N N 112.082 0.1 1 315 178 178 ALA H H 8.457 0.02 1 316 178 178 ALA N N 121.984 0.1 1 317 179 179 SER H H 7.489 0.02 1 318 179 179 SER N N 106.487 0.1 1 319 180 180 GLN H H 7.633 0.02 1 320 180 180 GLN N N 118.397 0.1 1 321 181 181 LEU H H 7.692 0.02 1 322 181 181 LEU N N 119.559 0.1 1 323 182 182 LYS H H 9.075 0.02 1 324 182 182 LYS N N 128.272 0.1 1 325 183 183 GLY H H 8.963 0.02 1 326 183 183 GLY N N 114.229 0.1 1 327 184 184 PHE H H 8.204 0.02 1 328 184 184 PHE N N 123.079 0.1 1 329 185 185 SER H H 8.518 0.02 1 330 185 185 SER N N 107.793 0.1 1 331 186 186 LEU H H 7.395 0.02 1 332 186 186 LEU N N 119.771 0.1 1 333 187 187 LEU H H 7.275 0.02 1 334 187 187 LEU N N 119.178 0.1 1 335 188 188 ALA H H 8.841 0.02 1 336 188 188 ALA N N 122.267 0.1 1 337 189 189 THR H H 8.899 0.02 1 338 189 189 THR N N 118.999 0.1 1 339 190 190 GLU H H 9.643 0.02 1 340 190 190 GLU N N 118.401 0.1 1 341 191 191 ASP H H 7.125 0.02 1 342 191 191 ASP N N 118.601 0.1 1 343 192 192 LYS H H 8.242 0.02 1 344 192 192 LYS N N 120.905 0.1 1 345 193 193 GLU H H 8.271 0.02 1 346 193 193 GLU N N 115.853 0.1 1 347 194 194 ALA H H 7.621 0.02 1 348 194 194 ALA N N 121.151 0.1 1 349 195 195 LEU H H 8.148 0.02 1 350 195 195 LEU N N 118.247 0.1 1 351 196 196 LYS H H 8.444 0.02 1 352 196 196 LYS N N 118.848 0.1 1 353 197 197 LYS H H 7.350 0.02 1 354 197 197 LYS N N 115.521 0.1 1 355 198 198 GLN H H 7.350 0.02 1 356 198 198 GLN N N 115.823 0.1 1 357 199 199 LEU H H 8.067 0.02 1 358 199 199 LEU N N 118.025 0.1 1 359 201 201 GLY H H 8.415 0.02 1 360 201 201 GLY N N 108.581 0.1 1 361 202 202 VAL H H 8.080 0.02 1 362 202 202 VAL N N 120.231 0.1 1 363 203 203 LYS H H 8.385 0.02 1 364 203 203 LYS N N 125.097 0.1 1 365 205 205 GLU H H 8.543 0.02 1 366 205 205 GLU N N 123.086 0.1 1 367 206 206 GLY H H 8.400 0.02 1 368 206 206 GLY N N 109.588 0.1 1 369 207 207 LYS H H 8.166 0.02 1 370 207 207 LYS N N 120.993 0.1 1 371 208 208 ARG H H 8.428 0.02 1 372 208 208 ARG N N 122.831 0.1 1 373 210 210 GLY H H 8.586 0.02 1 374 210 210 GLY N N 110.461 0.1 1 375 211 211 ASP H H 8.212 0.02 1 376 211 211 ASP N N 120.132 0.1 1 377 212 212 GLU H H 8.403 0.02 1 378 212 212 GLU N N 120.472 0.1 1 379 213 213 VAL H H 8.097 0.02 1 380 213 213 VAL N N 119.794 0.1 1 381 214 214 ASP H H 7.956 0.02 1 382 214 214 ASP N N 128.542 0.1 1 stop_ save_