data_19501 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 19501 _Entry.PDB_ID 2MDQ save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts _Entity_delta_chem_shifts.Model_type single _Entity_delta_chem_shifts.Entry_ID 19501 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 1 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.030 0.626 19501 2 1 1 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.562 -2.814 19501 3 1 1 . 1 1 2 2 CYS CB C 2 41.793 41.793 25.712 16.081 19501 4 1 1 . 1 1 2 2 CYS H H 2 8.909 8.909 8.613 0.296 19501 5 1 1 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.363 0.119 19501 6 1 1 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.681 -4.932 19501 7 1 1 . 1 1 3 3 CYS CB C 3 36.486 36.486 27.066 9.420 19501 8 1 1 . 1 1 3 3 CYS H H 3 8.704 8.704 8.169 0.534 19501 9 1 1 . 1 1 4 4 SER HA H 4 4.375 4.375 4.461 -0.086 19501 10 1 1 . 1 1 4 4 SER CA C 4 58.952 58.952 59.939 -0.987 19501 11 1 1 . 1 1 4 4 SER CB C 4 62.726 62.726 63.266 -0.540 19501 12 1 1 . 1 1 4 4 SER H H 4 7.916 7.916 7.842 0.074 19501 13 1 1 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.885 0.337 19501 14 1 1 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.431 -1.109 19501 15 1 1 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.435 -1.354 19501 16 1 1 . 1 1 5 5 HIS H H 5 8.131 8.131 7.370 0.761 19501 17 1 1 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.132 0.163 19501 18 1 1 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.721 0.351 19501 19 1 1 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.955 0.179 19501 20 1 1 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.194 -0.011 19501 21 1 1 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.700 -0.542 19501 22 1 1 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.108 0.142 19501 23 1 1 . 1 1 7 7 ALA H H 7 8.460 8.460 8.331 0.129 19501 24 1 1 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.970 -0.370 19501 25 1 1 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.192 -3.320 19501 26 1 1 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.091 14.995 19501 27 1 1 . 1 1 8 8 CYS H H 8 7.571 7.571 8.413 -0.842 19501 28 1 1 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.545 0.060 19501 29 1 1 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.760 -3.133 19501 30 1 1 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.532 0.710 19501 31 1 1 . 1 1 9 9 ASN H H 9 8.578 8.578 8.461 0.117 19501 32 1 1 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.860 0.045 19501 33 1 1 . 1 1 10 10 VAL CA C 10 64.195 64.195 64.928 -0.733 19501 34 1 1 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.808 0.117 19501 35 1 1 . 1 1 10 10 VAL H H 10 7.945 7.945 7.896 0.049 19501 36 1 1 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.571 0.136 19501 37 1 1 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.262 -1.308 19501 38 1 1 . 1 1 11 11 ASP CB C 11 38.561 38.561 41.227 -2.666 19501 39 1 1 . 1 1 11 11 ASP H H 11 7.565 7.565 7.742 -0.177 19501 40 1 1 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.984 0.211 19501 41 1 1 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.152 0.087 19501 42 1 1 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.237 -1.587 19501 43 1 1 . 1 1 12 12 HIS H H 12 7.908 7.908 7.495 0.413 19501 44 1 1 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.677 -0.164 19501 45 1 1 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.319 0.346 19501 46 1 1 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.930 -0.488 19501 47 1 1 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.255 0.088 19501 48 1 1 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.810 -0.470 19501 49 1 1 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.375 -1.472 19501 50 1 1 . 1 1 14 14 GLU H H 14 9.151 9.151 8.509 0.642 19501 51 1 1 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.200 0.101 19501 52 1 1 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.379 0.491 19501 53 1 1 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.149 0.049 19501 54 1 1 . 1 1 15 15 ILE H H 15 7.596 7.596 7.662 -0.066 19501 55 1 2 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.424 0.232 19501 56 1 2 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.775 -3.026 19501 57 1 2 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.378 15.415 19501 58 1 2 . 1 1 2 2 CYS H H 2 8.909 8.909 8.739 0.170 19501 59 1 2 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.259 0.223 19501 60 1 2 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.698 -4.949 19501 61 1 2 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.447 10.039 19501 62 1 2 . 1 1 3 3 CYS H H 3 8.704 8.704 8.428 0.276 19501 63 1 2 . 1 1 4 4 SER HA H 4 4.375 4.375 4.412 -0.037 19501 64 1 2 . 1 1 4 4 SER CA C 4 58.952 58.952 59.619 -0.667 19501 65 1 2 . 1 1 4 4 SER CB C 4 62.726 62.726 62.820 -0.094 19501 66 1 2 . 1 1 4 4 SER H H 4 7.916 7.916 7.861 0.055 19501 67 1 2 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.930 0.292 19501 68 1 2 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.759 -1.437 19501 69 1 2 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.606 -1.525 19501 70 1 2 . 1 1 5 5 HIS H H 5 8.131 8.131 7.572 0.559 19501 71 1 2 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.072 0.223 19501 72 1 2 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.953 0.119 19501 73 1 2 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.006 0.128 19501 74 1 2 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.177 0.006 19501 75 1 2 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.763 -0.605 19501 76 1 2 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.276 -0.025 19501 77 1 2 . 1 1 7 7 ALA H H 7 8.460 8.460 8.308 0.152 19501 78 1 2 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.994 -0.394 19501 79 1 2 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.390 -3.518 19501 80 1 2 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.111 14.975 19501 81 1 2 . 1 1 8 8 CYS H H 8 7.571 7.571 7.984 -0.413 19501 82 1 2 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.591 0.014 19501 83 1 2 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.135 -2.507 19501 84 1 2 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.291 0.951 19501 85 1 2 . 1 1 9 9 ASN H H 9 8.578 8.578 8.170 0.408 19501 86 1 2 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.799 0.106 19501 87 1 2 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.707 -1.512 19501 88 1 2 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.755 0.171 19501 89 1 2 . 1 1 10 10 VAL H H 10 7.945 7.945 7.709 0.236 19501 90 1 2 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.493 0.214 19501 91 1 2 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.434 -1.480 19501 92 1 2 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.827 -2.266 19501 93 1 2 . 1 1 11 11 ASP H H 11 7.565 7.565 7.861 -0.296 19501 94 1 2 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.233 -0.038 19501 95 1 2 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.152 0.087 19501 96 1 2 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.462 -0.812 19501 97 1 2 . 1 1 12 12 HIS H H 12 7.908 7.908 7.392 0.516 19501 98 1 2 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.375 0.138 19501 99 1 2 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.781 -0.117 19501 100 1 2 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.041 -0.599 19501 101 1 2 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.288 0.055 19501 102 1 2 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.274 0.066 19501 103 1 2 . 1 1 14 14 GLU CB C 14 27.903 27.903 28.771 -0.868 19501 104 1 2 . 1 1 14 14 GLU H H 14 9.151 9.151 8.688 0.463 19501 105 1 2 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.126 0.175 19501 106 1 2 . 1 1 15 15 ILE CA C 15 61.870 61.870 62.261 -0.391 19501 107 1 2 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.476 -0.278 19501 108 1 2 . 1 1 15 15 ILE H H 15 7.596 7.596 7.542 0.054 19501 109 1 3 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.431 0.225 19501 110 1 3 . 1 1 2 2 CYS CA C 2 57.748 57.748 61.227 -3.479 19501 111 1 3 . 1 1 2 2 CYS CB C 2 41.793 41.793 25.961 15.832 19501 112 1 3 . 1 1 2 2 CYS H H 2 8.909 8.909 8.775 0.134 19501 113 1 3 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.171 0.311 19501 114 1 3 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.719 -4.970 19501 115 1 3 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.453 10.033 19501 116 1 3 . 1 1 3 3 CYS H H 3 8.704 8.704 8.132 0.572 19501 117 1 3 . 1 1 4 4 SER HA H 4 4.375 4.375 4.396 -0.021 19501 118 1 3 . 1 1 4 4 SER CA C 4 58.952 58.952 59.619 -0.667 19501 119 1 3 . 1 1 4 4 SER CB C 4 62.726 62.726 63.062 -0.336 19501 120 1 3 . 1 1 4 4 SER H H 4 7.916 7.916 7.717 0.199 19501 121 1 3 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.893 0.329 19501 122 1 3 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.694 -1.372 19501 123 1 3 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.404 -1.323 19501 124 1 3 . 1 1 5 5 HIS H H 5 8.131 8.131 7.753 0.378 19501 125 1 3 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.087 0.208 19501 126 1 3 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.652 0.420 19501 127 1 3 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.031 0.103 19501 128 1 3 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.293 -0.110 19501 129 1 3 . 1 1 7 7 ALA CA C 7 54.158 54.158 53.954 0.204 19501 130 1 3 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.447 -0.197 19501 131 1 3 . 1 1 7 7 ALA H H 7 8.460 8.460 8.351 0.109 19501 132 1 3 . 1 1 8 8 CYS HA H 8 4.600 4.600 5.196 -0.596 19501 133 1 3 . 1 1 8 8 CYS CA C 8 55.872 55.872 58.048 -2.176 19501 134 1 3 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.986 14.100 19501 135 1 3 . 1 1 8 8 CYS H H 8 7.571 7.571 7.950 -0.379 19501 136 1 3 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.621 -0.016 19501 137 1 3 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.083 -2.456 19501 138 1 3 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.993 0.249 19501 139 1 3 . 1 1 9 9 ASN H H 9 8.578 8.578 7.832 0.746 19501 140 1 3 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.836 0.069 19501 141 1 3 . 1 1 10 10 VAL CA C 10 64.195 64.195 64.635 -0.440 19501 142 1 3 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.883 0.044 19501 143 1 3 . 1 1 10 10 VAL H H 10 7.945 7.945 7.547 0.398 19501 144 1 3 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.501 0.206 19501 145 1 3 . 1 1 11 11 ASP CA C 11 52.954 52.954 53.892 -0.938 19501 146 1 3 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.041 -1.480 19501 147 1 3 . 1 1 11 11 ASP H H 11 7.565 7.565 8.267 -0.702 19501 148 1 3 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.159 0.036 19501 149 1 3 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.524 -0.285 19501 150 1 3 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.723 -1.073 19501 151 1 3 . 1 1 12 12 HIS H H 12 7.908 7.908 7.794 0.114 19501 152 1 3 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.364 0.149 19501 153 1 3 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.593 0.072 19501 154 1 3 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.000 -0.558 19501 155 1 3 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.368 -0.025 19501 156 1 3 . 1 1 14 14 GLU CA C 14 57.340 57.340 56.729 0.611 19501 157 1 3 . 1 1 14 14 GLU CB C 14 27.903 27.903 28.821 -0.918 19501 158 1 3 . 1 1 14 14 GLU H H 14 9.151 9.151 8.437 0.714 19501 159 1 3 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.278 0.023 19501 160 1 3 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.722 0.148 19501 161 1 3 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.388 -0.190 19501 162 1 3 . 1 1 15 15 ILE H H 15 7.596 7.596 7.689 -0.093 19501 163 1 4 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.203 0.453 19501 164 1 4 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.965 -3.217 19501 165 1 4 . 1 1 2 2 CYS CB C 2 41.793 41.793 25.717 16.076 19501 166 1 4 . 1 1 2 2 CYS H H 2 8.909 8.909 8.617 0.292 19501 167 1 4 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.310 0.172 19501 168 1 4 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.174 -4.425 19501 169 1 4 . 1 1 3 3 CYS CB C 3 36.486 36.486 27.246 9.240 19501 170 1 4 . 1 1 3 3 CYS H H 3 8.704 8.704 8.323 0.381 19501 171 1 4 . 1 1 4 4 SER HA H 4 4.375 4.375 4.368 0.007 19501 172 1 4 . 1 1 4 4 SER CA C 4 58.952 58.952 59.664 -0.712 19501 173 1 4 . 1 1 4 4 SER CB C 4 62.726 62.726 63.121 -0.395 19501 174 1 4 . 1 1 4 4 SER H H 4 7.916 7.916 7.841 0.075 19501 175 1 4 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.823 0.399 19501 176 1 4 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.964 -1.642 19501 177 1 4 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.199 -1.118 19501 178 1 4 . 1 1 5 5 HIS H H 5 8.131 8.131 7.533 0.598 19501 179 1 4 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.128 0.167 19501 180 1 4 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.707 0.365 19501 181 1 4 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.960 0.174 19501 182 1 4 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.213 -0.030 19501 183 1 4 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.646 -0.488 19501 184 1 4 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.281 -0.031 19501 185 1 4 . 1 1 7 7 ALA H H 7 8.460 8.460 8.325 0.135 19501 186 1 4 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.738 -0.138 19501 187 1 4 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.536 -3.664 19501 188 1 4 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.150 14.936 19501 189 1 4 . 1 1 8 8 CYS H H 8 7.571 7.571 7.942 -0.371 19501 190 1 4 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.488 0.117 19501 191 1 4 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.034 -2.407 19501 192 1 4 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.735 0.507 19501 193 1 4 . 1 1 9 9 ASN H H 9 8.578 8.578 8.161 0.417 19501 194 1 4 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.731 0.174 19501 195 1 4 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.544 -1.349 19501 196 1 4 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.820 0.106 19501 197 1 4 . 1 1 10 10 VAL H H 10 7.945 7.945 7.776 0.169 19501 198 1 4 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.670 0.037 19501 199 1 4 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.336 -1.382 19501 200 1 4 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.889 -2.328 19501 201 1 4 . 1 1 11 11 ASP H H 11 7.565 7.565 7.846 -0.281 19501 202 1 4 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.851 0.344 19501 203 1 4 . 1 1 12 12 HIS CA C 12 54.239 54.239 53.486 0.753 19501 204 1 4 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.802 -1.152 19501 205 1 4 . 1 1 12 12 HIS H H 12 7.908 7.908 7.742 0.166 19501 206 1 4 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.571 -0.058 19501 207 1 4 . 1 1 13 13 PRO CA C 13 64.665 64.665 63.868 0.797 19501 208 1 4 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.299 -0.857 19501 209 1 4 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.203 0.140 19501 210 1 4 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.299 0.041 19501 211 1 4 . 1 1 14 14 GLU CB C 14 27.903 27.903 28.991 -1.088 19501 212 1 4 . 1 1 14 14 GLU H H 14 9.151 9.151 8.513 0.638 19501 213 1 4 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.170 0.131 19501 214 1 4 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.808 0.062 19501 215 1 4 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.144 0.055 19501 216 1 4 . 1 1 15 15 ILE H H 15 7.596 7.596 7.494 0.102 19501 217 1 5 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.018 0.638 19501 218 1 5 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.528 -2.780 19501 219 1 5 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.183 15.610 19501 220 1 5 . 1 1 2 2 CYS H H 2 8.909 8.909 8.639 0.270 19501 221 1 5 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.248 0.234 19501 222 1 5 . 1 1 3 3 CYS CA C 3 55.749 55.749 61.101 -5.352 19501 223 1 5 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.471 10.015 19501 224 1 5 . 1 1 3 3 CYS H H 3 8.704 8.704 8.287 0.417 19501 225 1 5 . 1 1 4 4 SER HA H 4 4.375 4.375 4.461 -0.086 19501 226 1 5 . 1 1 4 4 SER CA C 4 58.952 58.952 59.784 -0.832 19501 227 1 5 . 1 1 4 4 SER CB C 4 62.726 62.726 63.140 -0.414 19501 228 1 5 . 1 1 4 4 SER H H 4 7.916 7.916 7.878 0.038 19501 229 1 5 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.848 0.374 19501 230 1 5 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.533 -1.211 19501 231 1 5 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.588 -1.507 19501 232 1 5 . 1 1 5 5 HIS H H 5 8.131 8.131 7.625 0.506 19501 233 1 5 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.159 0.136 19501 234 1 5 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.411 0.661 19501 235 1 5 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.095 0.039 19501 236 1 5 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.319 -0.136 19501 237 1 5 . 1 1 7 7 ALA CA C 7 54.158 54.158 53.949 0.209 19501 238 1 5 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.482 -0.232 19501 239 1 5 . 1 1 7 7 ALA H H 7 8.460 8.460 8.405 0.055 19501 240 1 5 . 1 1 8 8 CYS HA H 8 4.600 4.600 5.097 -0.497 19501 241 1 5 . 1 1 8 8 CYS CA C 8 55.872 55.872 57.651 -1.779 19501 242 1 5 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.211 14.875 19501 243 1 5 . 1 1 8 8 CYS H H 8 7.571 7.571 7.740 -0.169 19501 244 1 5 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.794 -0.189 19501 245 1 5 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.210 -2.583 19501 246 1 5 . 1 1 9 9 ASN CB C 9 39.242 39.242 39.261 -0.019 19501 247 1 5 . 1 1 9 9 ASN H H 9 8.578 8.578 7.606 0.972 19501 248 1 5 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.859 0.046 19501 249 1 5 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.116 -0.921 19501 250 1 5 . 1 1 10 10 VAL CB C 10 31.926 31.926 32.103 -0.177 19501 251 1 5 . 1 1 10 10 VAL H H 10 7.945 7.945 7.759 0.186 19501 252 1 5 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.512 0.195 19501 253 1 5 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.523 -1.569 19501 254 1 5 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.478 -1.917 19501 255 1 5 . 1 1 11 11 ASP H H 11 7.565 7.565 8.692 -1.127 19501 256 1 5 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.999 0.196 19501 257 1 5 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.276 -0.037 19501 258 1 5 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.229 -1.579 19501 259 1 5 . 1 1 12 12 HIS H H 12 7.908 7.908 7.729 0.179 19501 260 1 5 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.549 -0.036 19501 261 1 5 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.419 0.246 19501 262 1 5 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.916 -0.475 19501 263 1 5 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.142 0.201 19501 264 1 5 . 1 1 14 14 GLU CA C 14 57.340 57.340 58.305 -0.965 19501 265 1 5 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.024 -1.121 19501 266 1 5 . 1 1 14 14 GLU H H 14 9.151 9.151 8.746 0.405 19501 267 1 5 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.220 0.081 19501 268 1 5 . 1 1 15 15 ILE CA C 15 61.870 61.870 62.121 -0.251 19501 269 1 5 . 1 1 15 15 ILE CB C 15 39.198 39.198 40.190 -0.992 19501 270 1 5 . 1 1 15 15 ILE H H 15 7.596 7.596 7.531 0.065 19501 271 1 6 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.408 0.248 19501 272 1 6 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.992 -3.244 19501 273 1 6 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.071 15.722 19501 274 1 6 . 1 1 2 2 CYS H H 2 8.909 8.909 8.596 0.313 19501 275 1 6 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.297 0.185 19501 276 1 6 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.695 -4.946 19501 277 1 6 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.547 9.938 19501 278 1 6 . 1 1 3 3 CYS H H 3 8.704 8.704 8.313 0.391 19501 279 1 6 . 1 1 4 4 SER HA H 4 4.375 4.375 4.372 0.003 19501 280 1 6 . 1 1 4 4 SER CA C 4 58.952 58.952 59.748 -0.797 19501 281 1 6 . 1 1 4 4 SER CB C 4 62.726 62.726 63.037 -0.311 19501 282 1 6 . 1 1 4 4 SER H H 4 7.916 7.916 7.801 0.115 19501 283 1 6 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.938 0.284 19501 284 1 6 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.648 -1.327 19501 285 1 6 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.590 -1.509 19501 286 1 6 . 1 1 5 5 HIS H H 5 8.131 8.131 7.723 0.408 19501 287 1 6 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.093 0.202 19501 288 1 6 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.876 0.196 19501 289 1 6 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.001 0.133 19501 290 1 6 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.265 -0.082 19501 291 1 6 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.138 0.020 19501 292 1 6 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.296 -0.046 19501 293 1 6 . 1 1 7 7 ALA H H 7 8.460 8.460 8.301 0.159 19501 294 1 6 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.786 -0.186 19501 295 1 6 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.149 -3.277 19501 296 1 6 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.348 14.738 19501 297 1 6 . 1 1 8 8 CYS H H 8 7.571 7.571 7.972 -0.401 19501 298 1 6 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.565 0.040 19501 299 1 6 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.695 -3.068 19501 300 1 6 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.462 0.781 19501 301 1 6 . 1 1 9 9 ASN H H 9 8.578 8.578 8.499 0.079 19501 302 1 6 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.832 0.073 19501 303 1 6 . 1 1 10 10 VAL CA C 10 64.195 64.195 64.998 -0.803 19501 304 1 6 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.800 0.126 19501 305 1 6 . 1 1 10 10 VAL H H 10 7.945 7.945 7.835 0.110 19501 306 1 6 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.552 0.155 19501 307 1 6 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.211 -1.257 19501 308 1 6 . 1 1 11 11 ASP CB C 11 38.561 38.561 41.196 -2.635 19501 309 1 6 . 1 1 11 11 ASP H H 11 7.565 7.565 7.812 -0.247 19501 310 1 6 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.068 0.127 19501 311 1 6 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.228 0.011 19501 312 1 6 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.254 -0.604 19501 313 1 6 . 1 1 12 12 HIS H H 12 7.908 7.908 7.576 0.332 19501 314 1 6 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.707 -0.194 19501 315 1 6 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.026 0.639 19501 316 1 6 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.900 -0.458 19501 317 1 6 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.160 0.183 19501 318 1 6 . 1 1 14 14 GLU CA C 14 57.340 57.340 58.536 -1.196 19501 319 1 6 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.275 -1.372 19501 320 1 6 . 1 1 14 14 GLU H H 14 9.151 9.151 8.673 0.478 19501 321 1 6 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.204 0.097 19501 322 1 6 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.508 0.362 19501 323 1 6 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.146 0.052 19501 324 1 6 . 1 1 15 15 ILE H H 15 7.596 7.596 7.677 -0.081 19501 325 1 7 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.261 0.395 19501 326 1 7 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.484 -2.736 19501 327 1 7 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.191 15.602 19501 328 1 7 . 1 1 2 2 CYS H H 2 8.909 8.909 8.117 0.792 19501 329 1 7 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.306 0.176 19501 330 1 7 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.201 -4.452 19501 331 1 7 . 1 1 3 3 CYS CB C 3 36.486 36.486 27.090 9.396 19501 332 1 7 . 1 1 3 3 CYS H H 3 8.704 8.704 8.087 0.617 19501 333 1 7 . 1 1 4 4 SER HA H 4 4.375 4.375 4.346 0.029 19501 334 1 7 . 1 1 4 4 SER CA C 4 58.952 58.952 60.376 -1.424 19501 335 1 7 . 1 1 4 4 SER CB C 4 62.726 62.726 63.162 -0.436 19501 336 1 7 . 1 1 4 4 SER H H 4 7.916 7.916 7.639 0.277 19501 337 1 7 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.841 0.381 19501 338 1 7 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.959 -1.637 19501 339 1 7 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.225 -1.144 19501 340 1 7 . 1 1 5 5 HIS H H 5 8.131 8.131 7.517 0.614 19501 341 1 7 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.126 0.169 19501 342 1 7 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.614 0.458 19501 343 1 7 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.995 0.139 19501 344 1 7 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.259 -0.076 19501 345 1 7 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.457 -0.299 19501 346 1 7 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.311 -0.061 19501 347 1 7 . 1 1 7 7 ALA H H 7 8.460 8.460 8.348 0.113 19501 348 1 7 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.936 -0.336 19501 349 1 7 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.194 -3.322 19501 350 1 7 . 1 1 8 8 CYS CB C 8 41.086 41.086 25.837 15.249 19501 351 1 7 . 1 1 8 8 CYS H H 8 7.571 7.571 8.012 -0.441 19501 352 1 7 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.575 0.030 19501 353 1 7 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.847 -3.220 19501 354 1 7 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.675 0.567 19501 355 1 7 . 1 1 9 9 ASN H H 9 8.578 8.578 8.005 0.573 19501 356 1 7 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.874 0.031 19501 357 1 7 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.498 -1.303 19501 358 1 7 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.746 0.180 19501 359 1 7 . 1 1 10 10 VAL H H 10 7.945 7.945 7.820 0.125 19501 360 1 7 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.511 0.196 19501 361 1 7 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.449 -1.495 19501 362 1 7 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.755 -2.194 19501 363 1 7 . 1 1 11 11 ASP H H 11 7.565 7.565 8.047 -0.482 19501 364 1 7 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.999 0.196 19501 365 1 7 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.273 -0.034 19501 366 1 7 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.270 -1.621 19501 367 1 7 . 1 1 12 12 HIS H H 12 7.908 7.908 7.732 0.176 19501 368 1 7 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.623 -0.110 19501 369 1 7 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.294 0.371 19501 370 1 7 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.944 -0.502 19501 371 1 7 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.262 0.081 19501 372 1 7 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.751 -0.411 19501 373 1 7 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.071 -1.168 19501 374 1 7 . 1 1 14 14 GLU H H 14 9.151 9.151 8.696 0.455 19501 375 1 7 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.203 0.098 19501 376 1 7 . 1 1 15 15 ILE CA C 15 61.870 61.870 62.260 -0.390 19501 377 1 7 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.920 -0.723 19501 378 1 7 . 1 1 15 15 ILE H H 15 7.596 7.596 7.547 0.049 19501 379 1 8 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.314 0.342 19501 380 1 8 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.745 -2.997 19501 381 1 8 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.679 15.114 19501 382 1 8 . 1 1 2 2 CYS H H 2 8.909 8.909 8.821 0.088 19501 383 1 8 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.305 0.177 19501 384 1 8 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.952 -5.203 19501 385 1 8 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.505 9.981 19501 386 1 8 . 1 1 3 3 CYS H H 3 8.704 8.704 8.455 0.249 19501 387 1 8 . 1 1 4 4 SER HA H 4 4.375 4.375 4.472 -0.097 19501 388 1 8 . 1 1 4 4 SER CA C 4 58.952 58.952 59.606 -0.654 19501 389 1 8 . 1 1 4 4 SER CB C 4 62.726 62.726 62.929 -0.203 19501 390 1 8 . 1 1 4 4 SER H H 4 7.916 7.916 7.896 0.020 19501 391 1 8 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.932 0.290 19501 392 1 8 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.602 -1.280 19501 393 1 8 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.513 -1.432 19501 394 1 8 . 1 1 5 5 HIS H H 5 8.131 8.131 7.683 0.448 19501 395 1 8 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.110 0.185 19501 396 1 8 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.768 0.304 19501 397 1 8 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.956 0.178 19501 398 1 8 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.244 -0.061 19501 399 1 8 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.287 -0.129 19501 400 1 8 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.284 -0.034 19501 401 1 8 . 1 1 7 7 ALA H H 7 8.460 8.460 8.346 0.114 19501 402 1 8 . 1 1 8 8 CYS HA H 8 4.600 4.600 5.045 -0.445 19501 403 1 8 . 1 1 8 8 CYS CA C 8 55.872 55.872 58.723 -2.851 19501 404 1 8 . 1 1 8 8 CYS CB C 8 41.086 41.086 27.599 13.487 19501 405 1 8 . 1 1 8 8 CYS H H 8 7.571 7.571 8.045 -0.474 19501 406 1 8 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.687 -0.082 19501 407 1 8 . 1 1 9 9 ASN CA C 9 53.627 53.627 55.758 -2.131 19501 408 1 8 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.573 0.669 19501 409 1 8 . 1 1 9 9 ASN H H 9 8.578 8.578 8.149 0.429 19501 410 1 8 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.879 0.026 19501 411 1 8 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.037 -0.842 19501 412 1 8 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.921 0.006 19501 413 1 8 . 1 1 10 10 VAL H H 10 7.945 7.945 8.081 -0.136 19501 414 1 8 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.621 0.086 19501 415 1 8 . 1 1 11 11 ASP CA C 11 52.954 52.954 53.744 -0.790 19501 416 1 8 . 1 1 11 11 ASP CB C 11 38.561 38.561 41.453 -2.892 19501 417 1 8 . 1 1 11 11 ASP H H 11 7.565 7.565 7.730 -0.165 19501 418 1 8 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.043 0.152 19501 419 1 8 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.046 0.193 19501 420 1 8 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.809 -1.159 19501 421 1 8 . 1 1 12 12 HIS H H 12 7.908 7.908 7.716 0.192 19501 422 1 8 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.490 0.023 19501 423 1 8 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.116 0.549 19501 424 1 8 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.155 -0.713 19501 425 1 8 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.178 0.165 19501 426 1 8 . 1 1 14 14 GLU CA C 14 57.340 57.340 58.182 -0.842 19501 427 1 8 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.267 -1.364 19501 428 1 8 . 1 1 14 14 GLU H H 14 9.151 9.151 8.422 0.729 19501 429 1 8 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.159 0.142 19501 430 1 8 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.687 0.183 19501 431 1 8 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.075 0.124 19501 432 1 8 . 1 1 15 15 ILE H H 15 7.596 7.596 7.550 0.046 19501 433 1 9 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.213 0.443 19501 434 1 9 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.796 -3.048 19501 435 1 9 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.334 15.459 19501 436 1 9 . 1 1 2 2 CYS H H 2 8.909 8.909 8.617 0.292 19501 437 1 9 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.311 0.171 19501 438 1 9 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.819 -5.070 19501 439 1 9 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.489 9.997 19501 440 1 9 . 1 1 3 3 CYS H H 3 8.704 8.704 8.321 0.383 19501 441 1 9 . 1 1 4 4 SER HA H 4 4.375 4.375 4.461 -0.086 19501 442 1 9 . 1 1 4 4 SER CA C 4 58.952 58.952 59.711 -0.759 19501 443 1 9 . 1 1 4 4 SER CB C 4 62.726 62.726 63.321 -0.595 19501 444 1 9 . 1 1 4 4 SER H H 4 7.916 7.916 7.870 0.046 19501 445 1 9 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.901 0.321 19501 446 1 9 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.628 -1.306 19501 447 1 9 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.379 -1.298 19501 448 1 9 . 1 1 5 5 HIS H H 5 8.131 8.131 7.651 0.480 19501 449 1 9 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.096 0.199 19501 450 1 9 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.865 0.206 19501 451 1 9 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.944 0.190 19501 452 1 9 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.256 -0.073 19501 453 1 9 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.457 -0.299 19501 454 1 9 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.367 -0.117 19501 455 1 9 . 1 1 7 7 ALA H H 7 8.460 8.460 8.308 0.152 19501 456 1 9 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.956 -0.356 19501 457 1 9 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.348 -3.476 19501 458 1 9 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.217 14.869 19501 459 1 9 . 1 1 8 8 CYS H H 8 7.571 7.571 7.923 -0.352 19501 460 1 9 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.548 0.057 19501 461 1 9 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.656 -3.029 19501 462 1 9 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.571 0.672 19501 463 1 9 . 1 1 9 9 ASN H H 9 8.578 8.578 8.360 0.218 19501 464 1 9 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.842 0.063 19501 465 1 9 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.650 -1.455 19501 466 1 9 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.172 0.753 19501 467 1 9 . 1 1 10 10 VAL H H 10 7.945 7.945 7.694 0.251 19501 468 1 9 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.498 0.209 19501 469 1 9 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.614 -1.660 19501 470 1 9 . 1 1 11 11 ASP CB C 11 38.561 38.561 41.004 -2.443 19501 471 1 9 . 1 1 11 11 ASP H H 11 7.565 7.565 8.085 -0.520 19501 472 1 9 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.008 0.187 19501 473 1 9 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.260 -0.021 19501 474 1 9 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.149 -1.499 19501 475 1 9 . 1 1 12 12 HIS H H 12 7.908 7.908 7.530 0.378 19501 476 1 9 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.383 0.130 19501 477 1 9 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.501 0.164 19501 478 1 9 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.108 -0.666 19501 479 1 9 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.173 0.170 19501 480 1 9 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.825 -0.485 19501 481 1 9 . 1 1 14 14 GLU CB C 14 27.903 27.903 28.969 -1.066 19501 482 1 9 . 1 1 14 14 GLU H H 14 9.151 9.151 8.536 0.615 19501 483 1 9 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.116 0.185 19501 484 1 9 . 1 1 15 15 ILE CA C 15 61.870 61.870 62.401 -0.531 19501 485 1 9 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.585 -0.387 19501 486 1 9 . 1 1 15 15 ILE H H 15 7.596 7.596 7.509 0.087 19501 487 1 10 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.203 0.453 19501 488 1 10 . 1 1 2 2 CYS CA C 2 57.748 57.748 61.593 -3.845 19501 489 1 10 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.303 15.490 19501 490 1 10 . 1 1 2 2 CYS H H 2 8.909 8.909 8.141 0.768 19501 491 1 10 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.311 0.171 19501 492 1 10 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.544 -4.795 19501 493 1 10 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.469 10.017 19501 494 1 10 . 1 1 3 3 CYS H H 3 8.704 8.704 8.293 0.411 19501 495 1 10 . 1 1 4 4 SER HA H 4 4.375 4.375 4.397 -0.022 19501 496 1 10 . 1 1 4 4 SER CA C 4 58.952 58.952 59.831 -0.879 19501 497 1 10 . 1 1 4 4 SER CB C 4 62.726 62.726 63.042 -0.316 19501 498 1 10 . 1 1 4 4 SER H H 4 7.916 7.916 7.768 0.148 19501 499 1 10 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.894 0.328 19501 500 1 10 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.681 -1.359 19501 501 1 10 . 1 1 5 5 HIS CB C 5 29.081 29.081 31.059 -1.978 19501 502 1 10 . 1 1 5 5 HIS H H 5 8.131 8.131 7.716 0.415 19501 503 1 10 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.187 0.108 19501 504 1 10 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.329 0.743 19501 505 1 10 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.955 0.179 19501 506 1 10 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.182 0.001 19501 507 1 10 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.627 -0.469 19501 508 1 10 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.144 0.106 19501 509 1 10 . 1 1 7 7 ALA H H 7 8.460 8.460 8.468 -0.008 19501 510 1 10 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.994 -0.394 19501 511 1 10 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.409 -3.537 19501 512 1 10 . 1 1 8 8 CYS CB C 8 41.086 41.086 25.658 15.428 19501 513 1 10 . 1 1 8 8 CYS H H 8 7.571 7.571 8.289 -0.718 19501 514 1 10 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.503 0.102 19501 515 1 10 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.561 -2.934 19501 516 1 10 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.749 0.493 19501 517 1 10 . 1 1 9 9 ASN H H 9 8.578 8.578 8.102 0.476 19501 518 1 10 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.879 0.026 19501 519 1 10 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.172 -0.977 19501 520 1 10 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.348 0.578 19501 521 1 10 . 1 1 10 10 VAL H H 10 7.945 7.945 7.569 0.376 19501 522 1 10 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.520 0.187 19501 523 1 10 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.044 -1.090 19501 524 1 10 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.749 -2.188 19501 525 1 10 . 1 1 11 11 ASP H H 11 7.565 7.565 7.965 -0.400 19501 526 1 10 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.999 0.196 19501 527 1 10 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.397 -0.158 19501 528 1 10 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.305 -1.655 19501 529 1 10 . 1 1 12 12 HIS H H 12 7.908 7.908 7.444 0.464 19501 530 1 10 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.296 0.217 19501 531 1 10 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.878 -0.213 19501 532 1 10 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.843 -0.401 19501 533 1 10 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.206 0.137 19501 534 1 10 . 1 1 14 14 GLU CA C 14 57.340 57.340 58.221 -0.881 19501 535 1 10 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.187 -1.284 19501 536 1 10 . 1 1 14 14 GLU H H 14 9.151 9.151 8.745 0.406 19501 537 1 10 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.253 0.048 19501 538 1 10 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.527 0.343 19501 539 1 10 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.787 -0.589 19501 540 1 10 . 1 1 15 15 ILE H H 15 7.596 7.596 7.612 -0.016 19501 541 1 11 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.232 0.424 19501 542 1 11 . 1 1 2 2 CYS CA C 2 57.748 57.748 61.066 -3.318 19501 543 1 11 . 1 1 2 2 CYS CB C 2 41.793 41.793 25.552 16.241 19501 544 1 11 . 1 1 2 2 CYS H H 2 8.909 8.909 8.464 0.445 19501 545 1 11 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.273 0.209 19501 546 1 11 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.968 -5.220 19501 547 1 11 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.633 9.853 19501 548 1 11 . 1 1 3 3 CYS H H 3 8.704 8.704 8.218 0.486 19501 549 1 11 . 1 1 4 4 SER HA H 4 4.375 4.375 4.409 -0.034 19501 550 1 11 . 1 1 4 4 SER CA C 4 58.952 58.952 59.178 -0.226 19501 551 1 11 . 1 1 4 4 SER CB C 4 62.726 62.726 63.081 -0.355 19501 552 1 11 . 1 1 4 4 SER H H 4 7.916 7.916 7.857 0.059 19501 553 1 11 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.971 0.251 19501 554 1 11 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.964 -1.642 19501 555 1 11 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.744 -1.663 19501 556 1 11 . 1 1 5 5 HIS H H 5 8.131 8.131 7.717 0.414 19501 557 1 11 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.096 0.199 19501 558 1 11 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.825 0.247 19501 559 1 11 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.008 0.126 19501 560 1 11 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.199 -0.016 19501 561 1 11 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.718 -0.560 19501 562 1 11 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.292 -0.042 19501 563 1 11 . 1 1 7 7 ALA H H 7 8.460 8.460 8.352 0.108 19501 564 1 11 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.966 -0.366 19501 565 1 11 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.309 -3.437 19501 566 1 11 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.151 14.934 19501 567 1 11 . 1 1 8 8 CYS H H 8 7.571 7.571 7.942 -0.371 19501 568 1 11 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.578 0.027 19501 569 1 11 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.525 -2.898 19501 570 1 11 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.561 0.681 19501 571 1 11 . 1 1 9 9 ASN H H 9 8.578 8.578 8.247 0.331 19501 572 1 11 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.796 0.109 19501 573 1 11 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.835 -1.640 19501 574 1 11 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.255 0.671 19501 575 1 11 . 1 1 10 10 VAL H H 10 7.945 7.945 7.630 0.315 19501 576 1 11 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.455 0.252 19501 577 1 11 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.349 -1.395 19501 578 1 11 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.948 -2.387 19501 579 1 11 . 1 1 11 11 ASP H H 11 7.565 7.565 7.942 -0.377 19501 580 1 11 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.197 -0.002 19501 581 1 11 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.209 0.030 19501 582 1 11 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.291 -0.641 19501 583 1 11 . 1 1 12 12 HIS H H 12 7.908 7.908 7.339 0.569 19501 584 1 11 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.311 0.202 19501 585 1 11 . 1 1 13 13 PRO CA C 13 64.665 64.665 65.010 -0.345 19501 586 1 11 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.915 -0.473 19501 587 1 11 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.256 0.087 19501 588 1 11 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.276 0.064 19501 589 1 11 . 1 1 14 14 GLU CB C 14 27.903 27.903 28.703 -0.800 19501 590 1 11 . 1 1 14 14 GLU H H 14 9.151 9.151 8.572 0.579 19501 591 1 11 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.102 0.199 19501 592 1 11 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.772 0.098 19501 593 1 11 . 1 1 15 15 ILE CB C 15 39.198 39.198 38.312 0.886 19501 594 1 11 . 1 1 15 15 ILE H H 15 7.596 7.596 7.509 0.087 19501 595 1 12 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.413 0.243 19501 596 1 12 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.116 -2.368 19501 597 1 12 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.320 15.473 19501 598 1 12 . 1 1 2 2 CYS H H 2 8.909 8.909 8.636 0.273 19501 599 1 12 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.492 -0.010 19501 600 1 12 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.424 -4.675 19501 601 1 12 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.629 9.857 19501 602 1 12 . 1 1 3 3 CYS H H 3 8.704 8.704 8.204 0.500 19501 603 1 12 . 1 1 4 4 SER HA H 4 4.375 4.375 4.511 -0.136 19501 604 1 12 . 1 1 4 4 SER CA C 4 58.952 58.952 58.679 0.273 19501 605 1 12 . 1 1 4 4 SER CB C 4 62.726 62.726 62.875 -0.149 19501 606 1 12 . 1 1 4 4 SER H H 4 7.916 7.916 7.615 0.301 19501 607 1 12 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.911 0.311 19501 608 1 12 . 1 1 5 5 HIS CA C 5 52.322 52.322 52.846 -0.524 19501 609 1 12 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.117 -1.036 19501 610 1 12 . 1 1 5 5 HIS H H 5 8.131 8.131 7.662 0.469 19501 611 1 12 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.182 0.113 19501 612 1 12 . 1 1 6 6 PRO CA C 6 66.072 66.072 66.050 0.022 19501 613 1 12 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.941 0.193 19501 614 1 12 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.337 -0.154 19501 615 1 12 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.205 -0.047 19501 616 1 12 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.130 0.120 19501 617 1 12 . 1 1 7 7 ALA H H 7 8.460 8.460 8.448 0.012 19501 618 1 12 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.816 -0.216 19501 619 1 12 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.333 -3.461 19501 620 1 12 . 1 1 8 8 CYS CB C 8 41.086 41.086 27.532 13.554 19501 621 1 12 . 1 1 8 8 CYS H H 8 7.571 7.571 7.930 -0.359 19501 622 1 12 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.840 -0.235 19501 623 1 12 . 1 1 9 9 ASN CA C 9 53.627 53.627 55.310 -1.683 19501 624 1 12 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.528 0.714 19501 625 1 12 . 1 1 9 9 ASN H H 9 8.578 8.578 8.314 0.264 19501 626 1 12 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.901 0.004 19501 627 1 12 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.203 -1.008 19501 628 1 12 . 1 1 10 10 VAL CB C 10 31.926 31.926 32.267 -0.341 19501 629 1 12 . 1 1 10 10 VAL H H 10 7.945 7.945 7.855 0.090 19501 630 1 12 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.669 0.038 19501 631 1 12 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.061 -1.107 19501 632 1 12 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.665 -2.104 19501 633 1 12 . 1 1 11 11 ASP H H 11 7.565 7.565 7.845 -0.280 19501 634 1 12 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.908 0.287 19501 635 1 12 . 1 1 12 12 HIS CA C 12 54.239 54.239 53.781 0.458 19501 636 1 12 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.446 -0.796 19501 637 1 12 . 1 1 12 12 HIS H H 12 7.908 7.908 8.116 -0.208 19501 638 1 12 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.361 0.152 19501 639 1 12 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.549 0.116 19501 640 1 12 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.005 -0.563 19501 641 1 12 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.275 0.068 19501 642 1 12 . 1 1 14 14 GLU CA C 14 57.340 57.340 56.645 0.695 19501 643 1 12 . 1 1 14 14 GLU CB C 14 27.903 27.903 28.953 -1.050 19501 644 1 12 . 1 1 14 14 GLU H H 14 9.151 9.151 8.547 0.604 19501 645 1 12 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.246 0.055 19501 646 1 12 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.733 0.137 19501 647 1 12 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.115 0.083 19501 648 1 12 . 1 1 15 15 ILE H H 15 7.596 7.596 7.582 0.014 19501 649 1 13 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.332 0.324 19501 650 1 13 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.736 -2.988 19501 651 1 13 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.596 15.197 19501 652 1 13 . 1 1 2 2 CYS H H 2 8.909 8.909 8.508 0.401 19501 653 1 13 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.425 0.057 19501 654 1 13 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.447 -4.698 19501 655 1 13 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.580 9.906 19501 656 1 13 . 1 1 3 3 CYS H H 3 8.704 8.704 8.242 0.462 19501 657 1 13 . 1 1 4 4 SER HA H 4 4.375 4.375 4.383 -0.008 19501 658 1 13 . 1 1 4 4 SER CA C 4 58.952 58.952 59.935 -0.983 19501 659 1 13 . 1 1 4 4 SER CB C 4 62.726 62.726 62.883 -0.157 19501 660 1 13 . 1 1 4 4 SER H H 4 7.916 7.916 7.919 -0.003 19501 661 1 13 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.885 0.337 19501 662 1 13 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.421 -1.099 19501 663 1 13 . 1 1 5 5 HIS CB C 5 29.081 29.081 31.843 -2.762 19501 664 1 13 . 1 1 5 5 HIS H H 5 8.131 8.131 7.485 0.646 19501 665 1 13 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.355 -0.060 19501 666 1 13 . 1 1 6 6 PRO CA C 6 66.072 66.072 64.935 1.137 19501 667 1 13 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.319 -0.185 19501 668 1 13 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.207 -0.024 19501 669 1 13 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.576 -0.418 19501 670 1 13 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.219 0.031 19501 671 1 13 . 1 1 7 7 ALA H H 7 8.460 8.460 8.509 -0.049 19501 672 1 13 . 1 1 8 8 CYS HA H 8 4.600 4.600 5.016 -0.416 19501 673 1 13 . 1 1 8 8 CYS CA C 8 55.872 55.872 58.227 -2.355 19501 674 1 13 . 1 1 8 8 CYS CB C 8 41.086 41.086 25.169 15.917 19501 675 1 13 . 1 1 8 8 CYS H H 8 7.571 7.571 8.499 -0.928 19501 676 1 13 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.670 -0.065 19501 677 1 13 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.370 -2.743 19501 678 1 13 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.933 0.309 19501 679 1 13 . 1 1 9 9 ASN H H 9 8.578 8.578 7.607 0.971 19501 680 1 13 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.997 -0.092 19501 681 1 13 . 1 1 10 10 VAL CA C 10 64.195 64.195 64.809 -0.614 19501 682 1 13 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.747 0.179 19501 683 1 13 . 1 1 10 10 VAL H H 10 7.945 7.945 7.773 0.172 19501 684 1 13 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.543 0.164 19501 685 1 13 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.465 -1.512 19501 686 1 13 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.854 -2.293 19501 687 1 13 . 1 1 11 11 ASP H H 11 7.565 7.565 8.423 -0.858 19501 688 1 13 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.011 0.184 19501 689 1 13 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.155 0.084 19501 690 1 13 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.031 -1.381 19501 691 1 13 . 1 1 12 12 HIS H H 12 7.908 7.908 7.376 0.532 19501 692 1 13 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.400 0.113 19501 693 1 13 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.711 -0.046 19501 694 1 13 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.010 -0.568 19501 695 1 13 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.199 0.144 19501 696 1 13 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.736 -0.396 19501 697 1 13 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.099 -1.196 19501 698 1 13 . 1 1 14 14 GLU H H 14 9.151 9.151 8.456 0.695 19501 699 1 13 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.214 0.087 19501 700 1 13 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.687 0.183 19501 701 1 13 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.337 -0.139 19501 702 1 13 . 1 1 15 15 ILE H H 15 7.596 7.596 7.521 0.075 19501 703 1 14 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.543 0.113 19501 704 1 14 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.267 -2.519 19501 705 1 14 . 1 1 2 2 CYS CB C 2 41.793 41.793 25.788 16.005 19501 706 1 14 . 1 1 2 2 CYS H H 2 8.909 8.909 8.303 0.606 19501 707 1 14 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.288 0.194 19501 708 1 14 . 1 1 3 3 CYS CA C 3 55.749 55.749 59.980 -4.231 19501 709 1 14 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.944 9.542 19501 710 1 14 . 1 1 3 3 CYS H H 3 8.704 8.704 7.954 0.750 19501 711 1 14 . 1 1 4 4 SER HA H 4 4.375 4.375 4.245 0.130 19501 712 1 14 . 1 1 4 4 SER CA C 4 58.952 58.952 60.369 -1.417 19501 713 1 14 . 1 1 4 4 SER CB C 4 62.726 62.726 62.947 -0.221 19501 714 1 14 . 1 1 4 4 SER H H 4 7.916 7.916 7.482 0.434 19501 715 1 14 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.827 0.395 19501 716 1 14 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.160 -0.838 19501 717 1 14 . 1 1 5 5 HIS CB C 5 29.081 29.081 29.976 -0.895 19501 718 1 14 . 1 1 5 5 HIS H H 5 8.131 8.131 7.291 0.840 19501 719 1 14 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.169 0.126 19501 720 1 14 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.893 0.179 19501 721 1 14 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.948 0.186 19501 722 1 14 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.270 -0.087 19501 723 1 14 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.443 -0.285 19501 724 1 14 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.177 0.073 19501 725 1 14 . 1 1 7 7 ALA H H 7 8.460 8.460 8.353 0.107 19501 726 1 14 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.866 -0.266 19501 727 1 14 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.112 -3.240 19501 728 1 14 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.207 14.879 19501 729 1 14 . 1 1 8 8 CYS H H 8 7.571 7.571 7.975 -0.404 19501 730 1 14 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.483 0.122 19501 731 1 14 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.939 -3.312 19501 732 1 14 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.415 0.827 19501 733 1 14 . 1 1 9 9 ASN H H 9 8.578 8.578 8.221 0.357 19501 734 1 14 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.836 0.069 19501 735 1 14 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.384 -1.189 19501 736 1 14 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.831 0.096 19501 737 1 14 . 1 1 10 10 VAL H H 10 7.945 7.945 7.881 0.064 19501 738 1 14 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.513 0.194 19501 739 1 14 . 1 1 11 11 ASP CA C 11 52.954 52.954 53.995 -1.041 19501 740 1 14 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.690 -2.128 19501 741 1 14 . 1 1 11 11 ASP H H 11 7.565 7.565 7.753 -0.188 19501 742 1 14 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.991 0.204 19501 743 1 14 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.159 0.080 19501 744 1 14 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.353 -1.703 19501 745 1 14 . 1 1 12 12 HIS H H 12 7.908 7.908 7.605 0.303 19501 746 1 14 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.376 0.137 19501 747 1 14 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.864 -0.199 19501 748 1 14 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.829 -0.387 19501 749 1 14 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.252 0.091 19501 750 1 14 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.741 -0.401 19501 751 1 14 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.173 -1.270 19501 752 1 14 . 1 1 14 14 GLU H H 14 9.151 9.151 8.764 0.387 19501 753 1 14 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.251 0.050 19501 754 1 14 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.627 0.243 19501 755 1 14 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.500 -0.302 19501 756 1 14 . 1 1 15 15 ILE H H 15 7.596 7.596 7.553 0.043 19501 757 1 15 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.311 0.345 19501 758 1 15 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.663 -2.915 19501 759 1 15 . 1 1 2 2 CYS CB C 2 41.793 41.793 25.976 15.817 19501 760 1 15 . 1 1 2 2 CYS H H 2 8.909 8.909 8.779 0.130 19501 761 1 15 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.261 0.221 19501 762 1 15 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.769 -5.020 19501 763 1 15 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.757 9.729 19501 764 1 15 . 1 1 3 3 CYS H H 3 8.704 8.704 8.333 0.371 19501 765 1 15 . 1 1 4 4 SER HA H 4 4.375 4.375 4.550 -0.175 19501 766 1 15 . 1 1 4 4 SER CA C 4 58.952 58.952 59.153 -0.201 19501 767 1 15 . 1 1 4 4 SER CB C 4 62.726 62.726 62.730 -0.004 19501 768 1 15 . 1 1 4 4 SER H H 4 7.916 7.916 7.960 -0.044 19501 769 1 15 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.901 0.321 19501 770 1 15 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.796 -1.474 19501 771 1 15 . 1 1 5 5 HIS CB C 5 29.081 29.081 31.067 -1.986 19501 772 1 15 . 1 1 5 5 HIS H H 5 8.131 8.131 7.612 0.519 19501 773 1 15 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.105 0.190 19501 774 1 15 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.775 0.297 19501 775 1 15 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.002 0.133 19501 776 1 15 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.184 -0.001 19501 777 1 15 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.706 -0.548 19501 778 1 15 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.260 -0.010 19501 779 1 15 . 1 1 7 7 ALA H H 7 8.460 8.460 8.398 0.062 19501 780 1 15 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.559 0.041 19501 781 1 15 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.757 -3.885 19501 782 1 15 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.219 14.867 19501 783 1 15 . 1 1 8 8 CYS H H 8 7.571 7.571 7.859 -0.288 19501 784 1 15 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.727 -0.122 19501 785 1 15 . 1 1 9 9 ASN CA C 9 53.627 53.627 55.685 -2.058 19501 786 1 15 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.794 0.448 19501 787 1 15 . 1 1 9 9 ASN H H 9 8.578 8.578 7.945 0.633 19501 788 1 15 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.833 0.072 19501 789 1 15 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.505 -1.310 19501 790 1 15 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.654 0.272 19501 791 1 15 . 1 1 10 10 VAL H H 10 7.945 7.945 8.332 -0.387 19501 792 1 15 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.585 0.122 19501 793 1 15 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.062 -1.109 19501 794 1 15 . 1 1 11 11 ASP CB C 11 38.561 38.561 41.428 -2.867 19501 795 1 15 . 1 1 11 11 ASP H H 11 7.565 7.565 8.172 -0.607 19501 796 1 15 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.050 0.145 19501 797 1 15 . 1 1 12 12 HIS CA C 12 54.239 54.239 53.099 1.140 19501 798 1 15 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.674 -1.024 19501 799 1 15 . 1 1 12 12 HIS H H 12 7.908 7.908 7.720 0.188 19501 800 1 15 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.448 0.065 19501 801 1 15 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.578 0.087 19501 802 1 15 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.089 -0.647 19501 803 1 15 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.176 0.167 19501 804 1 15 . 1 1 14 14 GLU CA C 14 57.340 57.340 58.236 -0.896 19501 805 1 15 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.009 -1.105 19501 806 1 15 . 1 1 14 14 GLU H H 14 9.151 9.151 8.538 0.613 19501 807 1 15 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.124 0.177 19501 808 1 15 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.601 0.269 19501 809 1 15 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.245 -0.047 19501 810 1 15 . 1 1 15 15 ILE H H 15 7.596 7.596 7.505 0.091 19501 811 1 16 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.347 0.309 19501 812 1 16 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.981 -3.233 19501 813 1 16 . 1 1 2 2 CYS CB C 2 41.793 41.793 25.737 16.056 19501 814 1 16 . 1 1 2 2 CYS H H 2 8.909 8.909 8.491 0.418 19501 815 1 16 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.288 0.194 19501 816 1 16 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.644 -4.895 19501 817 1 16 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.790 9.696 19501 818 1 16 . 1 1 3 3 CYS H H 3 8.704 8.704 8.208 0.496 19501 819 1 16 . 1 1 4 4 SER HA H 4 4.375 4.375 4.422 -0.047 19501 820 1 16 . 1 1 4 4 SER CA C 4 58.952 58.952 59.337 -0.385 19501 821 1 16 . 1 1 4 4 SER CB C 4 62.726 62.726 63.080 -0.354 19501 822 1 16 . 1 1 4 4 SER H H 4 7.916 7.916 7.811 0.105 19501 823 1 16 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.902 0.320 19501 824 1 16 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.845 -1.523 19501 825 1 16 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.983 -1.902 19501 826 1 16 . 1 1 5 5 HIS H H 5 8.131 8.131 7.640 0.491 19501 827 1 16 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.114 0.181 19501 828 1 16 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.842 0.230 19501 829 1 16 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.048 0.086 19501 830 1 16 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.172 0.011 19501 831 1 16 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.770 -0.612 19501 832 1 16 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.139 0.111 19501 833 1 16 . 1 1 7 7 ALA H H 7 8.460 8.460 8.443 0.017 19501 834 1 16 . 1 1 8 8 CYS HA H 8 4.600 4.600 5.067 -0.467 19501 835 1 16 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.591 -3.719 19501 836 1 16 . 1 1 8 8 CYS CB C 8 41.086 41.086 25.920 15.166 19501 837 1 16 . 1 1 8 8 CYS H H 8 7.571 7.571 8.310 -0.739 19501 838 1 16 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.513 0.092 19501 839 1 16 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.662 -3.035 19501 840 1 16 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.571 0.671 19501 841 1 16 . 1 1 9 9 ASN H H 9 8.578 8.578 8.425 0.153 19501 842 1 16 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.877 0.028 19501 843 1 16 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.165 -0.970 19501 844 1 16 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.364 0.562 19501 845 1 16 . 1 1 10 10 VAL H H 10 7.945 7.945 7.605 0.340 19501 846 1 16 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.459 0.248 19501 847 1 16 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.441 -1.487 19501 848 1 16 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.924 -2.363 19501 849 1 16 . 1 1 11 11 ASP H H 11 7.565 7.565 7.725 -0.160 19501 850 1 16 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.991 0.204 19501 851 1 16 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.313 -0.074 19501 852 1 16 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.172 -1.522 19501 853 1 16 . 1 1 12 12 HIS H H 12 7.908 7.908 7.436 0.472 19501 854 1 16 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.317 0.196 19501 855 1 16 . 1 1 13 13 PRO CA C 13 64.665 64.665 65.096 -0.431 19501 856 1 16 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.799 -0.357 19501 857 1 16 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.226 0.117 19501 858 1 16 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.983 -0.643 19501 859 1 16 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.206 -1.303 19501 860 1 16 . 1 1 14 14 GLU H H 14 9.151 9.151 8.831 0.320 19501 861 1 16 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.172 0.129 19501 862 1 16 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.528 0.342 19501 863 1 16 . 1 1 15 15 ILE CB C 15 39.198 39.198 38.691 0.507 19501 864 1 16 . 1 1 15 15 ILE H H 15 7.596 7.596 7.569 0.027 19501 865 1 17 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.254 0.402 19501 866 1 17 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.723 -2.975 19501 867 1 17 . 1 1 2 2 CYS CB C 2 41.793 41.793 25.731 16.062 19501 868 1 17 . 1 1 2 2 CYS H H 2 8.909 8.909 8.648 0.261 19501 869 1 17 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.319 0.163 19501 870 1 17 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.606 -4.857 19501 871 1 17 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.318 10.168 19501 872 1 17 . 1 1 3 3 CYS H H 3 8.704 8.704 8.067 0.637 19501 873 1 17 . 1 1 4 4 SER HA H 4 4.375 4.375 4.453 -0.078 19501 874 1 17 . 1 1 4 4 SER CA C 4 58.952 58.952 58.797 0.155 19501 875 1 17 . 1 1 4 4 SER CB C 4 62.726 62.726 62.994 -0.268 19501 876 1 17 . 1 1 4 4 SER H H 4 7.916 7.916 7.728 0.188 19501 877 1 17 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.864 0.358 19501 878 1 17 . 1 1 5 5 HIS CA C 5 52.322 52.322 52.883 -0.561 19501 879 1 17 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.547 -1.466 19501 880 1 17 . 1 1 5 5 HIS H H 5 8.131 8.131 7.481 0.650 19501 881 1 17 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.165 0.130 19501 882 1 17 . 1 1 6 6 PRO CA C 6 66.072 66.072 66.182 -0.110 19501 883 1 17 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.895 0.238 19501 884 1 17 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.238 -0.055 19501 885 1 17 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.550 -0.392 19501 886 1 17 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.081 0.169 19501 887 1 17 . 1 1 7 7 ALA H H 7 8.460 8.460 8.436 0.024 19501 888 1 17 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.958 -0.358 19501 889 1 17 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.421 -3.549 19501 890 1 17 . 1 1 8 8 CYS CB C 8 41.086 41.086 25.854 15.232 19501 891 1 17 . 1 1 8 8 CYS H H 8 7.571 7.571 7.885 -0.314 19501 892 1 17 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.454 0.151 19501 893 1 17 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.280 -2.653 19501 894 1 17 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.717 0.525 19501 895 1 17 . 1 1 9 9 ASN H H 9 8.578 8.578 8.178 0.400 19501 896 1 17 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.886 0.019 19501 897 1 17 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.769 -1.574 19501 898 1 17 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.329 0.597 19501 899 1 17 . 1 1 10 10 VAL H H 10 7.945 7.945 7.709 0.236 19501 900 1 17 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.630 0.077 19501 901 1 17 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.805 -1.851 19501 902 1 17 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.950 -2.389 19501 903 1 17 . 1 1 11 11 ASP H H 11 7.565 7.565 7.822 -0.257 19501 904 1 17 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.847 0.348 19501 905 1 17 . 1 1 12 12 HIS CA C 12 54.239 54.239 52.829 1.410 19501 906 1 17 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.544 -0.894 19501 907 1 17 . 1 1 12 12 HIS H H 12 7.908 7.908 7.711 0.197 19501 908 1 17 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.561 -0.048 19501 909 1 17 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.271 0.394 19501 910 1 17 . 1 1 13 13 PRO CB C 13 31.442 31.442 32.231 -0.789 19501 911 1 17 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.349 -0.006 19501 912 1 17 . 1 1 14 14 GLU CA C 14 57.340 57.340 56.819 0.521 19501 913 1 17 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.541 -1.638 19501 914 1 17 . 1 1 14 14 GLU H H 14 9.151 9.151 8.603 0.548 19501 915 1 17 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.248 0.053 19501 916 1 17 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.542 0.328 19501 917 1 17 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.453 -0.254 19501 918 1 17 . 1 1 15 15 ILE H H 15 7.596 7.596 7.562 0.034 19501 919 1 18 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.208 0.448 19501 920 1 18 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.854 -3.106 19501 921 1 18 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.027 15.766 19501 922 1 18 . 1 1 2 2 CYS H H 2 8.909 8.909 8.623 0.286 19501 923 1 18 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.241 0.241 19501 924 1 18 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.708 -4.959 19501 925 1 18 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.599 9.887 19501 926 1 18 . 1 1 3 3 CYS H H 3 8.704 8.704 8.271 0.433 19501 927 1 18 . 1 1 4 4 SER HA H 4 4.375 4.375 4.351 0.024 19501 928 1 18 . 1 1 4 4 SER CA C 4 58.952 58.952 59.942 -0.990 19501 929 1 18 . 1 1 4 4 SER CB C 4 62.726 62.726 63.031 -0.305 19501 930 1 18 . 1 1 4 4 SER H H 4 7.916 7.916 7.826 0.090 19501 931 1 18 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.931 0.291 19501 932 1 18 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.495 -1.173 19501 933 1 18 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.839 -1.758 19501 934 1 18 . 1 1 5 5 HIS H H 5 8.131 8.131 7.658 0.473 19501 935 1 18 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.159 0.136 19501 936 1 18 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.466 0.606 19501 937 1 18 . 1 1 6 6 PRO CB C 6 32.134 32.134 31.942 0.192 19501 938 1 18 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.245 -0.062 19501 939 1 18 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.333 -0.175 19501 940 1 18 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.359 -0.109 19501 941 1 18 . 1 1 7 7 ALA H H 7 8.460 8.460 8.377 0.083 19501 942 1 18 . 1 1 8 8 CYS HA H 8 4.600 4.600 5.244 -0.644 19501 943 1 18 . 1 1 8 8 CYS CA C 8 55.872 55.872 58.388 -2.516 19501 944 1 18 . 1 1 8 8 CYS CB C 8 41.086 41.086 27.289 13.797 19501 945 1 18 . 1 1 8 8 CYS H H 8 7.571 7.571 7.944 -0.373 19501 946 1 18 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.497 0.108 19501 947 1 18 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.721 -3.094 19501 948 1 18 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.506 0.736 19501 949 1 18 . 1 1 9 9 ASN H H 9 8.578 8.578 8.403 0.175 19501 950 1 18 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.934 -0.029 19501 951 1 18 . 1 1 10 10 VAL CA C 10 64.195 64.195 64.875 -0.680 19501 952 1 18 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.999 -0.073 19501 953 1 18 . 1 1 10 10 VAL H H 10 7.945 7.945 7.599 0.346 19501 954 1 18 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.539 0.168 19501 955 1 18 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.375 -1.421 19501 956 1 18 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.566 -2.005 19501 957 1 18 . 1 1 11 11 ASP H H 11 7.565 7.565 7.930 -0.365 19501 958 1 18 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.025 0.170 19501 959 1 18 . 1 1 12 12 HIS CA C 12 54.239 54.239 53.677 0.562 19501 960 1 18 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.973 -1.323 19501 961 1 18 . 1 1 12 12 HIS H H 12 7.908 7.908 7.702 0.206 19501 962 1 18 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.482 0.031 19501 963 1 18 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.391 0.274 19501 964 1 18 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.954 -0.512 19501 965 1 18 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.218 0.125 19501 966 1 18 . 1 1 14 14 GLU CA C 14 57.340 57.340 58.051 -0.711 19501 967 1 18 . 1 1 14 14 GLU CB C 14 27.903 27.903 28.922 -1.019 19501 968 1 18 . 1 1 14 14 GLU H H 14 9.151 9.151 8.570 0.581 19501 969 1 18 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.194 0.107 19501 970 1 18 . 1 1 15 15 ILE CA C 15 61.870 61.870 62.343 -0.472 19501 971 1 18 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.883 -0.685 19501 972 1 18 . 1 1 15 15 ILE H H 15 7.596 7.596 7.521 0.075 19501 973 1 19 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.832 -0.176 19501 974 1 19 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.158 -2.410 19501 975 1 19 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.250 15.543 19501 976 1 19 . 1 1 2 2 CYS H H 2 8.909 8.909 8.546 0.363 19501 977 1 19 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.338 0.144 19501 978 1 19 . 1 1 3 3 CYS CA C 3 55.749 55.749 59.836 -4.087 19501 979 1 19 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.705 9.781 19501 980 1 19 . 1 1 3 3 CYS H H 3 8.704 8.704 7.888 0.816 19501 981 1 19 . 1 1 4 4 SER HA H 4 4.375 4.375 4.264 0.111 19501 982 1 19 . 1 1 4 4 SER CA C 4 58.952 58.952 60.229 -1.277 19501 983 1 19 . 1 1 4 4 SER CB C 4 62.726 62.726 63.027 -0.301 19501 984 1 19 . 1 1 4 4 SER H H 4 7.916 7.916 7.659 0.257 19501 985 1 19 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.755 0.467 19501 986 1 19 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.718 -1.397 19501 987 1 19 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.570 -1.489 19501 988 1 19 . 1 1 5 5 HIS H H 5 8.131 8.131 7.260 0.871 19501 989 1 19 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.432 -0.137 19501 990 1 19 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.221 0.851 19501 991 1 19 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.279 -0.145 19501 992 1 19 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.236 -0.053 19501 993 1 19 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.473 -0.315 19501 994 1 19 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.080 0.170 19501 995 1 19 . 1 1 7 7 ALA H H 7 8.460 8.460 8.294 0.166 19501 996 1 19 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.830 -0.230 19501 997 1 19 . 1 1 8 8 CYS CA C 8 55.872 55.872 58.918 -3.046 19501 998 1 19 . 1 1 8 8 CYS CB C 8 41.086 41.086 25.073 16.013 19501 999 1 19 . 1 1 8 8 CYS H H 8 7.571 7.571 8.396 -0.825 19501 1000 1 19 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.655 -0.050 19501 1001 1 19 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.400 -2.773 19501 1002 1 19 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.835 0.407 19501 1003 1 19 . 1 1 9 9 ASN H H 9 8.578 8.578 7.558 1.020 19501 1004 1 19 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.786 0.119 19501 1005 1 19 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.752 -1.557 19501 1006 1 19 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.770 0.156 19501 1007 1 19 . 1 1 10 10 VAL H H 10 7.945 7.945 7.436 0.509 19501 1008 1 19 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.452 0.255 19501 1009 1 19 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.667 -1.713 19501 1010 1 19 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.342 -1.781 19501 1011 1 19 . 1 1 11 11 ASP H H 11 7.565 7.565 8.378 -0.813 19501 1012 1 19 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.002 0.193 19501 1013 1 19 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.085 0.154 19501 1014 1 19 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.920 -1.270 19501 1015 1 19 . 1 1 12 12 HIS H H 12 7.908 7.908 7.844 0.064 19501 1016 1 19 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.384 0.129 19501 1017 1 19 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.971 -0.306 19501 1018 1 19 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.931 -0.489 19501 1019 1 19 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.286 0.057 19501 1020 1 19 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.453 -0.113 19501 1021 1 19 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.200 -1.297 19501 1022 1 19 . 1 1 14 14 GLU H H 14 9.151 9.151 8.747 0.404 19501 1023 1 19 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.286 0.015 19501 1024 1 19 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.637 0.233 19501 1025 1 19 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.868 -0.670 19501 1026 1 19 . 1 1 15 15 ILE H H 15 7.596 7.596 7.751 -0.155 19501 1027 1 20 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.253 0.403 19501 1028 1 20 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.896 -3.148 19501 1029 1 20 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.011 15.782 19501 1030 1 20 . 1 1 2 2 CYS H H 2 8.909 8.909 8.694 0.215 19501 1031 1 20 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.258 0.224 19501 1032 1 20 . 1 1 3 3 CYS CA C 3 55.749 55.749 61.045 -5.296 19501 1033 1 20 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.692 9.794 19501 1034 1 20 . 1 1 3 3 CYS H H 3 8.704 8.704 8.266 0.438 19501 1035 1 20 . 1 1 4 4 SER HA H 4 4.375 4.375 4.294 0.081 19501 1036 1 20 . 1 1 4 4 SER CA C 4 58.952 58.952 59.976 -1.024 19501 1037 1 20 . 1 1 4 4 SER CB C 4 62.726 62.726 62.941 -0.215 19501 1038 1 20 . 1 1 4 4 SER H H 4 7.916 7.916 7.780 0.136 19501 1039 1 20 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.857 0.365 19501 1040 1 20 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.962 -1.640 19501 1041 1 20 . 1 1 5 5 HIS CB C 5 29.081 29.081 31.256 -2.175 19501 1042 1 20 . 1 1 5 5 HIS H H 5 8.131 8.131 7.546 0.585 19501 1043 1 20 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.398 -0.103 19501 1044 1 20 . 1 1 6 6 PRO CA C 6 66.072 66.072 64.727 1.345 19501 1045 1 20 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.413 -0.279 19501 1046 1 20 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.199 -0.016 19501 1047 1 20 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.569 -0.411 19501 1048 1 20 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.235 0.015 19501 1049 1 20 . 1 1 7 7 ALA H H 7 8.460 8.460 8.525 -0.065 19501 1050 1 20 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.941 -0.341 19501 1051 1 20 . 1 1 8 8 CYS CA C 8 55.872 55.872 58.676 -2.804 19501 1052 1 20 . 1 1 8 8 CYS CB C 8 41.086 41.086 24.854 16.232 19501 1053 1 20 . 1 1 8 8 CYS H H 8 7.571 7.571 8.531 -0.960 19501 1054 1 20 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.721 -0.116 19501 1055 1 20 . 1 1 9 9 ASN CA C 9 53.627 53.627 55.764 -2.137 19501 1056 1 20 . 1 1 9 9 ASN CB C 9 39.242 39.242 39.352 -0.110 19501 1057 1 20 . 1 1 9 9 ASN H H 9 8.578 8.578 7.513 1.065 19501 1058 1 20 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.787 0.118 19501 1059 1 20 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.882 -1.687 19501 1060 1 20 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.702 0.224 19501 1061 1 20 . 1 1 10 10 VAL H H 10 7.945 7.945 7.870 0.075 19501 1062 1 20 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.437 0.270 19501 1063 1 20 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.993 -2.039 19501 1064 1 20 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.721 -2.160 19501 1065 1 20 . 1 1 11 11 ASP H H 11 7.565 7.565 8.468 -0.903 19501 1066 1 20 . 1 1 12 12 HIS HA H 12 5.195 5.195 4.963 0.232 19501 1067 1 20 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.177 0.062 19501 1068 1 20 . 1 1 12 12 HIS CB C 12 28.650 28.650 30.815 -2.165 19501 1069 1 20 . 1 1 12 12 HIS H H 12 7.908 7.908 7.847 0.061 19501 1070 1 20 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.466 0.047 19501 1071 1 20 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.190 0.475 19501 1072 1 20 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.907 -0.465 19501 1073 1 20 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.355 -0.012 19501 1074 1 20 . 1 1 14 14 GLU CA C 14 57.340 57.340 56.952 0.388 19501 1075 1 20 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.380 -1.477 19501 1076 1 20 . 1 1 14 14 GLU H H 14 9.151 9.151 8.604 0.547 19501 1077 1 20 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.267 0.034 19501 1078 1 20 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.465 0.405 19501 1079 1 20 . 1 1 15 15 ILE CB C 15 39.198 39.198 38.825 0.373 19501 1080 1 20 . 1 1 15 15 ILE H H 15 7.596 7.596 7.554 0.042 19501 stop_ loop_ _SPARTA_output.Data_ID _SPARTA_output.Entity_delta_chem_shifts_ID _SPARTA_output.Conformer_ID _SPARTA_output.Data_type _SPARTA_output.Data_atom _SPARTA_output.Data_num_shifts _SPARTA_output.Data_value _SPARTA_output.Data_low_range _SPARTA_output.Data_high_range _SPARTA_output.Entry_ID 1 1 1 "Average Difference" N 0 0.000 0.000 0.000 19501 2 1 1 "Average Difference" HA 14 0.240 -0.090 0.231 19501 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 19501 4 1 1 "Average Difference" CA 14 2.045 1.291 1.646 19501 5 1 1 "Average Difference" CB 14 6.475 -2.399 6.241 19501 6 1 1 "Average Difference" HN 12 0.439 -0.161 0.427 19501 7 1 2 "Average Difference" N 0 0.000 0.000 0.000 19501 8 1 2 "Average Difference" HA 14 0.190 -0.086 0.176 19501 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 19501 10 1 2 "Average Difference" CA 14 2.068 1.424 1.556 19501 11 1 2 "Average Difference" CB 14 6.397 -2.515 6.104 19501 12 1 2 "Average Difference" HN 12 0.343 -0.182 0.303 19501 13 1 3 "Average Difference" N 0 0.000 0.000 0.000 19501 14 1 3 "Average Difference" HA 14 0.230 -0.056 0.231 19501 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 19501 16 1 3 "Average Difference" CA 14 1.921 1.095 1.638 19501 17 1 3 "Average Difference" CB 14 6.305 -2.449 6.030 19501 18 1 3 "Average Difference" HN 12 0.449 -0.183 0.429 19501 19 1 4 "Average Difference" N 0 0.000 0.000 0.000 19501 20 1 4 "Average Difference" HA 14 0.215 -0.137 0.172 19501 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 19501 22 1 4 "Average Difference" CA 14 2.029 1.233 1.672 19501 23 1 4 "Average Difference" CB 14 6.421 -2.437 6.165 19501 24 1 4 "Average Difference" HN 12 0.351 -0.193 0.306 19501 25 1 5 "Average Difference" N 0 0.000 0.000 0.000 19501 26 1 5 "Average Difference" HA 14 0.275 -0.083 0.272 19501 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 19501 28 1 5 "Average Difference" CA 14 1.950 1.226 1.573 19501 29 1 5 "Average Difference" CB 14 6.417 -2.293 6.219 19501 30 1 5 "Average Difference" HN 12 0.499 -0.150 0.497 19501 31 1 6 "Average Difference" N 0 0.000 0.000 0.000 19501 32 1 6 "Average Difference" HA 14 0.166 -0.081 0.150 19501 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 19501 34 1 6 "Average Difference" CA 14 2.101 1.335 1.683 19501 35 1 6 "Average Difference" CB 14 6.412 -2.468 6.141 19501 36 1 6 "Average Difference" HN 12 0.295 -0.138 0.272 19501 37 1 7 "Average Difference" N 0 0.000 0.000 0.000 19501 38 1 7 "Average Difference" HA 14 0.205 -0.090 0.191 19501 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 19501 40 1 7 "Average Difference" CA 14 2.037 1.421 1.515 19501 41 1 7 "Average Difference" CB 14 6.413 -2.378 6.181 19501 42 1 7 "Average Difference" HN 12 0.455 -0.239 0.404 19501 43 1 8 "Average Difference" N 0 0.000 0.000 0.000 19501 44 1 8 "Average Difference" HA 14 0.201 -0.065 0.197 19501 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 19501 46 1 8 "Average Difference" CA 14 1.951 1.178 1.615 19501 47 1 8 "Average Difference" CB 14 6.121 -2.269 5.900 19501 48 1 8 "Average Difference" HN 12 0.330 -0.128 0.318 19501 49 1 9 "Average Difference" N 0 0.000 0.000 0.000 19501 50 1 9 "Average Difference" HA 14 0.219 -0.116 0.193 19501 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 19501 52 1 9 "Average Difference" CA 14 2.139 1.483 1.600 19501 53 1 9 "Average Difference" CB 14 6.398 -2.419 6.146 19501 54 1 9 "Average Difference" HN 12 0.356 -0.169 0.327 19501 55 1 10 "Average Difference" N 0 0.000 0.000 0.000 19501 56 1 10 "Average Difference" HA 14 0.218 -0.111 0.194 19501 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 19501 58 1 10 "Average Difference" CA 14 2.161 1.432 1.680 19501 59 1 10 "Average Difference" CB 14 6.506 -2.420 6.267 19501 60 1 10 "Average Difference" HN 12 0.445 -0.193 0.419 19501 61 1 11 "Average Difference" N 0 0.000 0.000 0.000 19501 62 1 11 "Average Difference" HA 14 0.211 -0.110 0.187 19501 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 19501 64 1 11 "Average Difference" CA 14 2.177 1.446 1.689 19501 65 1 11 "Average Difference" CB 14 6.522 -2.645 6.186 19501 66 1 11 "Average Difference" HN 12 0.385 -0.220 0.329 19501 67 1 12 "Average Difference" N 0 0.000 0.000 0.000 19501 68 1 12 "Average Difference" HA 14 0.175 -0.037 0.177 19501 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 19501 70 1 12 "Average Difference" CA 14 1.805 0.941 1.598 19501 71 1 12 "Average Difference" CB 14 6.145 -2.425 5.859 19501 72 1 12 "Average Difference" HN 12 0.333 -0.140 0.315 19501 73 1 13 "Average Difference" N 0 0.000 0.000 0.000 19501 74 1 13 "Average Difference" HA 14 0.192 -0.053 0.191 19501 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 19501 76 1 13 "Average Difference" CA 14 1.901 1.175 1.550 19501 77 1 13 "Average Difference" CB 14 6.542 -2.347 6.337 19501 78 1 13 "Average Difference" HN 12 0.587 -0.176 0.585 19501 79 1 14 "Average Difference" N 0 0.000 0.000 0.000 19501 80 1 14 "Average Difference" HA 14 0.179 -0.105 0.150 19501 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 19501 82 1 14 "Average Difference" CA 14 1.914 1.298 1.460 19501 83 1 14 "Average Difference" CB 14 6.434 -2.479 6.161 19501 84 1 14 "Average Difference" HN 12 0.448 -0.275 0.369 19501 85 1 15 "Average Difference" N 0 0.000 0.000 0.000 19501 86 1 15 "Average Difference" HA 14 0.181 -0.112 0.148 19501 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 19501 88 1 15 "Average Difference" CA 14 2.083 1.259 1.723 19501 89 1 15 "Average Difference" CB 14 6.442 -2.398 6.205 19501 90 1 15 "Average Difference" HN 12 0.393 -0.107 0.395 19501 91 1 16 "Average Difference" N 0 0.000 0.000 0.000 19501 92 1 16 "Average Difference" HA 14 0.219 -0.108 0.197 19501 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 19501 94 1 16 "Average Difference" CA 14 2.142 1.460 1.627 19501 95 1 16 "Average Difference" CB 14 6.527 -2.504 6.255 19501 96 1 16 "Average Difference" HN 12 0.377 -0.162 0.356 19501 97 1 17 "Average Difference" N 0 0.000 0.000 0.000 19501 98 1 17 "Average Difference" HA 14 0.211 -0.083 0.202 19501 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 19501 100 1 17 "Average Difference" CA 14 2.087 1.122 1.826 19501 101 1 17 "Average Difference" CB 14 6.580 -2.521 6.308 19501 102 1 17 "Average Difference" HN 12 0.371 -0.217 0.314 19501 103 1 18 "Average Difference" N 0 0.000 0.000 0.000 19501 104 1 18 "Average Difference" HA 14 0.251 -0.080 0.247 19501 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 19501 106 1 18 "Average Difference" CA 14 2.009 1.275 1.611 19501 107 1 18 "Average Difference" CB 14 6.256 -2.328 6.026 19501 108 1 18 "Average Difference" HN 12 0.331 -0.167 0.298 19501 109 1 19 "Average Difference" N 0 0.000 0.000 0.000 19501 110 1 19 "Average Difference" HA 14 0.188 -0.060 0.185 19501 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 19501 112 1 19 "Average Difference" CA 14 1.879 1.268 1.439 19501 113 1 19 "Average Difference" CB 14 6.565 -2.473 6.311 19501 114 1 19 "Average Difference" HN 12 0.611 -0.223 0.594 19501 115 1 20 "Average Difference" N 0 0.000 0.000 0.000 19501 116 1 20 "Average Difference" HA 14 0.213 -0.085 0.203 19501 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 19501 118 1 20 "Average Difference" CA 14 2.132 1.251 1.792 19501 119 1 20 "Average Difference" CB 14 6.683 -2.384 6.479 19501 120 1 20 "Average Difference" HN 12 0.562 -0.103 0.577 19501 stop_ save_ save_delta_chem_shifts_average _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average _Entity_delta_chem_shifts.Model_type average _Entity_delta_chem_shifts.Entry_ID 19501 _Entity_delta_chem_shifts.ID 2 _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 . 1 1 2 2 CYS HA H 2 4.656 4.656 4.312 0.345 19501 2 1 . 1 1 2 2 CYS CA C 2 57.748 57.748 60.756 -3.008 19501 3 1 . 1 1 2 2 CYS CB C 2 41.793 41.793 26.076 15.717 19501 4 1 . 1 1 2 2 CYS H H 2 8.909 8.909 8.568 0.341 19501 5 1 . 1 1 3 3 CYS HA H 3 4.482 4.482 4.303 0.179 19501 6 1 . 1 1 3 3 CYS CA C 3 55.749 55.749 60.601 -4.852 19501 7 1 . 1 1 3 3 CYS CB C 3 36.486 36.486 26.671 9.814 19501 8 1 . 1 1 3 3 CYS H H 3 8.704 8.704 8.223 0.481 19501 9 1 . 1 1 4 4 SER HA H 4 4.375 4.375 4.401 -0.026 19501 10 1 . 1 1 4 4 SER CA C 4 58.952 58.952 59.675 -0.723 19501 11 1 . 1 1 4 4 SER CB C 4 62.726 62.726 63.024 -0.298 19501 12 1 . 1 1 4 4 SER H H 4 7.916 7.916 7.787 0.129 19501 13 1 . 1 1 5 5 HIS HA H 5 5.222 5.222 4.884 0.338 19501 14 1 . 1 1 5 5 HIS CA C 5 52.322 52.322 53.599 -1.278 19501 15 1 . 1 1 5 5 HIS CB C 5 29.081 29.081 30.647 -1.566 19501 16 1 . 1 1 5 5 HIS H H 5 8.131 8.131 7.575 0.556 19501 17 1 . 1 1 6 6 PRO HA H 6 4.295 4.295 4.168 0.127 19501 18 1 . 1 1 6 6 PRO CA C 6 66.072 66.072 65.641 0.431 19501 19 1 . 1 1 6 6 PRO CB C 6 32.134 32.134 32.035 0.099 19501 20 1 . 1 1 7 7 ALA HA H 7 4.183 4.183 4.234 -0.051 19501 21 1 . 1 1 7 7 ALA CA C 7 54.158 54.158 54.466 -0.308 19501 22 1 . 1 1 7 7 ALA CB C 7 18.250 18.250 18.248 0.002 19501 23 1 . 1 1 7 7 ALA H H 7 8.460 8.460 8.381 0.079 19501 24 1 . 1 1 8 8 CYS HA H 8 4.600 4.600 4.949 -0.349 19501 25 1 . 1 1 8 8 CYS CA C 8 55.872 55.872 59.019 -3.147 19501 26 1 . 1 1 8 8 CYS CB C 8 41.086 41.086 26.174 14.912 19501 27 1 . 1 1 8 8 CYS H H 8 7.571 7.571 8.077 -0.506 19501 28 1 . 1 1 9 9 ASN HA H 9 4.605 4.605 4.603 0.002 19501 29 1 . 1 1 9 9 ASN CA C 9 53.627 53.627 56.320 -2.693 19501 30 1 . 1 1 9 9 ASN CB C 9 39.242 39.242 38.703 0.539 19501 31 1 . 1 1 9 9 ASN H H 9 8.578 8.578 8.088 0.490 19501 32 1 . 1 1 10 10 VAL HA H 10 3.905 3.905 3.851 0.054 19501 33 1 . 1 1 10 10 VAL CA C 10 64.195 64.195 65.323 -1.128 19501 34 1 . 1 1 10 10 VAL CB C 10 31.926 31.926 31.714 0.212 19501 35 1 . 1 1 10 10 VAL H H 10 7.945 7.945 7.769 0.176 19501 36 1 . 1 1 11 11 ASP HA H 11 4.707 4.707 4.537 0.170 19501 37 1 . 1 1 11 11 ASP CA C 11 52.954 52.954 54.336 -1.382 19501 38 1 . 1 1 11 11 ASP CB C 11 38.561 38.561 40.835 -2.274 19501 39 1 . 1 1 11 11 ASP H H 11 7.565 7.565 8.025 -0.460 19501 40 1 . 1 1 12 12 HIS HA H 12 5.195 5.195 5.016 0.179 19501 41 1 . 1 1 12 12 HIS CA C 12 54.239 54.239 54.014 0.225 19501 42 1 . 1 1 12 12 HIS CB C 12 28.650 28.650 29.923 -1.273 19501 43 1 . 1 1 12 12 HIS H H 12 7.908 7.908 7.642 0.266 19501 44 1 . 1 1 13 13 PRO HA H 13 4.513 4.513 4.457 0.056 19501 45 1 . 1 1 13 13 PRO CA C 13 64.665 64.665 64.521 0.144 19501 46 1 . 1 1 13 13 PRO CB C 13 31.442 31.442 31.990 -0.548 19501 47 1 . 1 1 14 14 GLU HA H 14 4.343 4.343 4.241 0.102 19501 48 1 . 1 1 14 14 GLU CA C 14 57.340 57.340 57.641 -0.301 19501 49 1 . 1 1 14 14 GLU CB C 14 27.903 27.903 29.097 -1.194 19501 50 1 . 1 1 14 14 GLU H H 14 9.151 9.151 8.610 0.541 19501 51 1 . 1 1 15 15 ILE HA H 15 4.301 4.301 4.202 0.099 19501 52 1 . 1 1 15 15 ILE CA C 15 61.870 61.870 61.780 0.090 19501 53 1 . 1 1 15 15 ILE CB C 15 39.198 39.198 39.354 -0.156 19501 54 1 . 1 1 15 15 ILE H H 15 7.596 7.596 7.572 0.024 19501 stop_ save_