REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p64_1_A DATA FIRST_RESID 127 DATA SEQUENCE AASYEKEKEL CVKYFEQWSE SDQVEFVEHL ISQXCHYQHG HINSYLKPXL DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 127 A HA 0.000 nan 4.320 nan 0.000 0.244 127 A C 0.000 177.643 177.584 0.099 0.000 1.274 127 A CA 0.000 52.143 52.037 0.177 0.000 0.836 127 A CB 0.000 19.043 19.000 0.072 0.000 0.831 128 A N -0.540 122.316 122.820 0.060 0.000 1.984 128 A HA 0.272 4.592 4.320 -0.000 0.000 0.214 128 A C 2.299 179.901 177.584 0.030 0.000 1.173 128 A CA 2.225 54.283 52.037 0.035 0.000 0.673 128 A CB -0.906 18.103 19.000 0.015 0.000 0.830 128 A HN 1.905 nan 8.150 nan 0.000 0.453 129 S N -0.960 114.771 115.700 0.051 0.000 2.365 129 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 129 S C 1.947 176.594 174.600 0.079 0.000 1.039 129 S CA 2.039 60.272 58.200 0.054 0.000 1.033 129 S CB -0.632 62.605 63.200 0.062 0.000 0.887 129 S HN 0.734 nan 8.310 nan 0.000 0.447 130 Y N 1.721 122.021 120.300 0.000 0.000 2.224 130 Y HA -0.030 4.520 4.550 -0.000 0.000 0.289 130 Y C 2.246 178.143 175.900 -0.005 0.000 1.146 130 Y CA 2.228 60.328 58.100 0.000 0.000 1.182 130 Y CB -0.722 37.735 38.460 -0.005 0.000 0.983 130 Y HN 0.313 nan 8.280 nan 0.000 0.524 131 E N 0.618 120.672 120.200 -0.243 0.000 2.072 131 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 131 E C 2.263 178.725 176.600 -0.230 0.000 0.985 131 E CA 1.322 57.525 56.400 -0.328 0.000 0.801 131 E CB -0.256 29.362 29.700 -0.137 0.000 0.750 131 E HN 0.478 nan 8.360 nan 0.000 0.452 132 K N 0.380 120.703 120.400 -0.128 0.000 2.009 132 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 132 K C 1.894 178.429 176.600 -0.108 0.000 1.049 132 K CA 1.900 58.130 56.287 -0.095 0.000 0.929 132 K CB -0.052 32.420 32.500 -0.047 0.000 0.714 132 K HN 0.121 nan 8.250 nan 0.000 0.440 133 E N 0.198 120.342 120.200 -0.093 0.000 2.107 133 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 133 E C 2.014 178.554 176.600 -0.101 0.000 0.982 133 E CA 0.966 57.335 56.400 -0.052 0.000 0.809 133 E CB 0.028 29.744 29.700 0.028 0.000 0.756 133 E HN 0.277 nan 8.360 nan 0.000 0.459 134 K N 1.509 121.759 120.400 -0.250 0.000 2.057 134 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 134 K C 2.058 178.532 176.600 -0.209 0.000 1.049 134 K CA 1.412 57.523 56.287 -0.293 0.000 0.931 134 K CB 0.023 32.114 32.500 -0.682 0.000 0.714 134 K HN 0.020 nan 8.250 nan 0.000 0.440 135 E N 0.697 120.768 120.200 -0.214 0.000 2.077 135 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 135 E C 2.178 178.664 176.600 -0.191 0.000 0.989 135 E CA 1.156 57.449 56.400 -0.177 0.000 0.800 135 E CB -0.032 29.574 29.700 -0.156 0.000 0.746 135 E HN 0.374 nan 8.360 nan 0.000 0.452 136 L N 0.024 121.131 121.223 -0.194 0.000 2.046 136 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 136 L C 2.790 179.470 176.870 -0.317 0.000 1.077 136 L CA 0.918 55.579 54.840 -0.298 0.000 0.747 136 L CB -0.366 41.561 42.059 -0.220 0.000 0.896 136 L HN 0.312 nan 8.230 nan 0.000 0.432 137 C N -1.043 118.192 119.300 -0.109 0.000 2.432 137 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 137 C C 2.822 177.741 174.990 -0.120 0.000 1.249 137 C CA 0.526 59.546 59.018 0.003 0.000 1.725 137 C CB -0.520 27.274 27.740 0.091 0.000 2.028 137 C HN 0.346 nan 8.230 nan 0.000 0.477 138 V N 0.777 120.605 119.914 -0.143 0.000 2.332 138 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 138 V C 2.442 178.454 176.094 -0.137 0.000 1.055 138 V CA 2.039 64.257 62.300 -0.136 0.000 1.038 138 V CB -0.576 31.171 31.823 -0.126 0.000 0.651 138 V HN 0.495 nan 8.190 nan 0.000 0.450 139 K N -0.841 119.431 120.400 -0.213 0.000 2.026 139 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 139 K C 2.021 178.451 176.600 -0.285 0.000 1.048 139 K CA 1.789 57.928 56.287 -0.247 0.000 0.929 139 K CB -0.502 31.812 32.500 -0.309 0.000 0.713 139 K HN 0.572 nan 8.250 nan 0.000 0.439 140 Y N -1.049 119.056 120.300 -0.325 0.000 2.128 140 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 140 Y C 2.131 177.267 175.900 -1.273 0.000 1.154 140 Y CA 1.033 58.810 58.100 -0.538 0.000 1.149 140 Y CB -0.273 37.971 38.460 -0.359 0.000 0.976 140 Y HN 0.063 nan 8.280 nan 0.000 0.505 141 F N 1.512 120.666 119.950 -1.325 0.000 2.095 141 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 141 F C 2.055 177.426 175.800 -0.716 0.000 1.104 141 F CA 1.922 59.038 58.000 -1.474 0.000 1.232 141 F CB -0.407 38.166 39.000 -0.712 0.000 0.987 141 F HN 0.038 nan 8.300 nan 0.000 0.475 142 E N -0.685 119.339 120.200 -0.293 0.000 2.331 142 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 142 E C 1.709 178.176 176.600 -0.221 0.000 1.008 142 E CA 0.889 57.177 56.400 -0.186 0.000 0.843 142 E CB -0.145 29.515 29.700 -0.067 0.000 0.761 142 E HN 0.556 nan 8.360 nan 0.000 0.507 143 Q N -1.005 118.622 119.800 -0.287 0.000 2.319 143 Q HA 0.008 4.348 4.340 -0.000 0.000 0.209 143 Q C 0.128 176.127 176.000 -0.003 0.000 0.884 143 Q CA 0.149 55.877 55.803 -0.125 0.000 0.938 143 Q CB 0.326 29.029 28.738 -0.058 0.000 1.098 143 Q HN 0.206 nan 8.270 nan 0.000 0.517 144 W N 2.615 123.806 121.300 -0.181 0.000 2.137 144 W HA 0.157 4.817 4.660 -0.000 0.000 0.344 144 W C 1.249 177.648 176.519 -0.199 0.000 1.286 144 W CA -1.171 56.052 57.345 -0.203 0.000 1.240 144 W CB -0.137 29.155 29.460 -0.279 0.000 1.141 144 W HN -0.109 nan 8.180 nan 0.000 0.579 145 S N 0.430 116.185 115.700 0.091 0.000 2.584 145 S HA 0.035 4.505 4.470 -0.000 0.000 0.270 145 S C 0.929 175.528 174.600 -0.002 0.000 1.346 145 S CA -0.248 57.963 58.200 0.019 0.000 1.018 145 S CB 1.122 64.327 63.200 0.009 0.000 0.899 145 S HN 0.520 nan 8.310 nan 0.000 0.542 146 E N 1.061 121.257 120.200 -0.008 0.000 2.118 146 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 146 E C 2.232 178.850 176.600 0.030 0.000 0.992 146 E CA 1.641 58.042 56.400 0.001 0.000 0.804 146 E CB -0.291 29.418 29.700 0.014 0.000 0.741 146 E HN 0.896 nan 8.360 nan 0.000 0.458 147 S N 0.798 116.513 115.700 0.025 0.000 2.436 147 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 147 S C 1.456 176.078 174.600 0.037 0.000 1.014 147 S CA 0.776 58.996 58.200 0.034 0.000 0.950 147 S CB 0.061 63.272 63.200 0.018 0.000 0.784 147 S HN 0.064 nan 8.310 nan 0.000 0.504 148 D N 1.790 122.198 120.400 0.013 0.000 2.183 148 D HA -0.012 4.628 4.640 -0.000 0.000 0.203 148 D C 2.206 178.567 176.300 0.101 0.000 0.969 148 D CA 0.898 54.883 54.000 -0.025 0.000 0.842 148 D CB -0.366 40.342 40.800 -0.154 0.000 0.957 148 D HN 0.557 nan 8.370 nan 0.000 0.484 149 Q N 0.178 120.057 119.800 0.131 0.000 2.084 149 Q HA -0.098 4.241 4.340 -0.000 0.000 0.202 149 Q C 2.313 178.574 176.000 0.435 0.000 0.978 149 Q CA 0.905 56.851 55.803 0.238 0.000 0.844 149 Q CB 0.060 28.703 28.738 -0.159 0.000 0.898 149 Q HN 0.132 nan 8.270 nan 0.000 0.426 150 V N 0.961 121.030 119.914 0.257 0.000 2.307 150 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 150 V C 2.190 178.412 176.094 0.212 0.000 1.045 150 V CA 1.990 64.426 62.300 0.226 0.000 1.024 150 V CB -0.515 31.392 31.823 0.140 0.000 0.651 150 V HN 0.423 nan 8.190 nan 0.000 0.449 151 E N -0.403 119.902 120.200 0.175 0.000 2.085 151 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 151 E C 2.114 178.847 176.600 0.221 0.000 0.994 151 E CA 1.817 58.303 56.400 0.144 0.000 0.801 151 E CB -0.215 29.529 29.700 0.073 0.000 0.743 151 E HN 0.556 nan 8.360 nan 0.000 0.453 152 F N 0.923 120.955 119.950 0.136 0.000 2.051 152 F HA -0.204 4.323 4.527 -0.000 0.000 0.296 152 F C 2.113 178.077 175.800 0.275 0.000 1.122 152 F CA 1.503 59.628 58.000 0.209 0.000 1.201 152 F CB -0.586 38.618 39.000 0.339 0.000 0.978 152 F HN -0.127 nan 8.300 nan 0.000 0.472 153 V N 0.831 120.906 119.914 0.269 0.000 2.282 153 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 153 V C 2.321 178.423 176.094 0.014 0.000 1.057 153 V CA 2.411 64.756 62.300 0.074 0.000 1.032 153 V CB -0.871 31.082 31.823 0.217 0.000 0.645 153 V HN 0.394 nan 8.190 nan 0.000 0.447 154 E N -0.730 119.518 120.200 0.081 0.000 2.085 154 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 154 E C 2.161 178.775 176.600 0.024 0.000 0.994 154 E CA 1.679 58.108 56.400 0.049 0.000 0.801 154 E CB -0.260 29.481 29.700 0.069 0.000 0.743 154 E HN 0.765 nan 8.360 nan 0.000 0.453 155 H N 0.819 119.861 119.070 -0.047 0.000 2.321 155 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 155 H C 2.037 177.298 175.328 -0.112 0.000 1.087 155 H CA 1.503 57.510 56.048 -0.069 0.000 1.319 155 H CB -0.129 29.597 29.762 -0.061 0.000 1.379 155 H HN 0.034 nan 8.280 nan 0.000 0.501 156 L N -0.248 120.866 121.223 -0.183 0.000 2.012 156 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 156 L C 2.480 179.277 176.870 -0.121 0.000 1.073 156 L CA 1.572 56.289 54.840 -0.205 0.000 0.748 156 L CB -0.490 41.412 42.059 -0.262 0.000 0.891 156 L HN 0.362 nan 8.230 nan 0.000 0.431 157 I N -0.112 120.421 120.570 -0.062 0.000 2.286 157 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 157 I C 2.739 178.917 176.117 0.101 0.000 1.115 157 I CA 1.495 62.822 61.300 0.045 0.000 1.392 157 I CB -0.293 37.709 38.000 0.002 0.000 1.065 157 I HN 0.348 nan 8.210 nan 0.000 0.418 158 S N -0.315 115.358 115.700 -0.045 0.000 2.469 158 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 158 S C 1.138 175.703 174.600 -0.057 0.000 0.998 158 S CA 0.488 58.658 58.200 -0.050 0.000 0.957 158 S CB -0.147 62.978 63.200 -0.125 0.000 0.764 158 S HN 0.311 nan 8.310 nan 0.000 0.514 162 H N 0.129 118.968 119.070 -0.384 0.000 2.390 162 H HA -0.155 4.401 4.556 0.000 0.000 0.298 162 H C 1.089 176.239 175.328 -0.297 0.000 1.106 162 H CA 2.632 58.491 56.048 -0.316 0.000 1.297 162 H CB 0.158 29.700 29.762 -0.366 0.000 1.375 162 H HN 0.806 nan 8.280 nan 0.000 0.509 163 Y N 1.159 121.352 120.300 -0.179 0.000 2.242 163 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 163 Y C 3.033 178.849 175.900 -0.140 0.000 1.137 163 Y CA 1.185 59.180 58.100 -0.175 0.000 1.181 163 Y CB -0.418 37.994 38.460 -0.080 0.000 0.989 163 Y HN 0.276 nan 8.280 nan 0.000 0.527 164 Q N -0.752 119.026 119.800 -0.037 0.000 2.050 164 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 164 Q C 1.909 177.935 176.000 0.043 0.000 0.980 164 Q CA 1.857 57.631 55.803 -0.048 0.000 0.840 164 Q CB -0.451 28.215 28.738 -0.119 0.000 0.898 164 Q HN 0.697 nan 8.270 nan 0.000 0.424 165 H N -0.865 118.182 119.070 -0.039 0.000 2.353 165 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 165 H C 2.184 177.483 175.328 -0.048 0.000 1.103 165 H CA 0.550 56.569 56.048 -0.049 0.000 1.293 165 H CB -0.161 29.556 29.762 -0.075 0.000 1.372 165 H HN 0.405 nan 8.280 nan 0.000 0.501 166 G N -0.345 108.466 108.800 0.019 0.000 2.422 166 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 166 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 166 G C 1.334 176.291 174.900 0.095 0.000 1.146 166 G CA 0.662 45.765 45.100 0.005 0.000 0.769 166 G HN 0.495 nan 8.290 nan 0.000 0.547 167 H N -0.017 119.066 119.070 0.021 0.000 2.326 167 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 167 H C 2.714 178.084 175.328 0.070 0.000 1.081 167 H CA 1.158 57.229 56.048 0.038 0.000 1.334 167 H CB 0.181 29.950 29.762 0.012 0.000 1.385 167 H HN 0.163 nan 8.280 nan 0.000 0.504 168 I N 1.110 121.786 120.570 0.177 0.000 2.127 168 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 168 I C 2.315 178.516 176.117 0.141 0.000 1.075 168 I CA 1.176 62.566 61.300 0.149 0.000 1.334 168 I CB -1.375 36.700 38.000 0.125 0.000 1.040 168 I HN 0.277 nan 8.210 nan 0.000 0.405 169 N N 0.976 119.732 118.700 0.092 0.000 2.061 169 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 169 N C 1.910 177.448 175.510 0.047 0.000 1.030 169 N CA 2.103 55.187 53.050 0.055 0.000 0.856 169 N CB -0.039 38.466 38.487 0.029 0.000 1.023 169 N HN 0.182 nan 8.380 nan 0.000 0.424 170 S N -1.292 114.429 115.700 0.035 0.000 2.399 170 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 170 S C 1.561 176.180 174.600 0.033 0.000 1.022 170 S CA 0.805 59.006 58.200 0.001 0.000 0.983 170 S CB -0.455 62.704 63.200 -0.068 0.000 0.803 170 S HN 0.522 nan 8.310 nan 0.000 0.480 171 Y N 1.260 121.529 120.300 -0.051 0.000 2.286 171 Y HA 0.091 4.641 4.550 -0.000 0.000 0.293 171 Y C 1.942 177.837 175.900 -0.009 0.000 1.124 171 Y CA 0.806 58.888 58.100 -0.030 0.000 1.178 171 Y CB -0.218 38.237 38.460 -0.009 0.000 1.010 171 Y HN 0.190 nan 8.280 nan 0.000 0.536 172 L N 1.292 122.554 121.223 0.065 0.000 2.131 172 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 172 L C 2.471 179.313 176.870 -0.047 0.000 1.087 172 L CA 1.742 56.583 54.840 0.002 0.000 0.767 172 L CB -0.926 41.182 42.059 0.082 0.000 0.917 172 L HN 0.233 nan 8.230 nan 0.000 0.441 173 K N 0.527 120.909 120.400 -0.030 0.000 2.097 173 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 173 K C -1.368 175.201 176.600 -0.052 0.000 1.049 173 K CA 0.436 56.704 56.287 -0.031 0.000 0.933 173 K CB -2.183 30.308 32.500 -0.016 0.000 0.717 173 K HN 0.343 nan 8.250 nan 0.000 0.442 177 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 177 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 177 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 177 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481