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 1k91_1_A DATA FIRST_RESID 220 DATA SEQUENCE GKPEHIPDPD AKKPEDWDEE MDGEWEPPVI QNPEYKG 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 220 G HA2 0.000 nan 3.960 nan 0.000 0.244 220 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 220 G C 0.000 174.915 174.900 0.026 0.000 0.946 220 G CA 0.000 45.105 45.100 0.008 0.000 0.502 221 K N 1.188 121.620 120.400 0.054 0.000 2.512 221 K HA 0.356 4.702 4.320 0.043 0.000 0.263 221 K C -2.956 173.719 176.600 0.124 0.000 0.966 221 K CA -2.627 53.703 56.287 0.071 0.000 0.851 221 K CB 2.327 34.868 32.500 0.068 0.000 1.395 221 K HN -0.240 8.050 8.250 0.066 0.000 0.440 222 P HA 0.025 4.453 4.420 0.014 0.000 0.277 222 P C -0.097 177.059 177.300 -0.240 0.000 1.276 222 P CA -0.965 62.113 63.100 -0.036 0.000 0.788 222 P CB 0.769 32.425 31.700 -0.073 0.000 1.114 223 E N -3.499 116.288 120.200 -0.689 0.000 2.110 223 E HA -0.311 2.552 4.350 -2.478 0.000 0.193 223 E C -0.131 175.817 176.600 -1.087 0.000 0.988 223 E CA 2.569 58.107 56.400 -1.437 0.000 0.804 223 E CB 0.122 28.973 29.700 -1.415 0.000 0.745 223 E HN 0.358 8.417 8.360 -0.501 0.000 0.458 224 H N -5.625 113.306 119.070 -0.232 0.000 2.865 224 H HA 0.199 4.686 4.556 -0.114 0.000 0.372 224 H C -0.752 174.527 175.328 -0.082 0.000 1.173 224 H CA -1.369 54.600 56.048 -0.132 0.000 1.147 224 H CB 3.217 32.908 29.762 -0.118 0.000 1.805 224 H HN -0.645 7.353 8.280 -0.471 0.000 0.553 225 I N 0.334 120.942 120.570 0.063 0.000 2.646 225 I HA 0.511 4.687 4.170 0.011 0.000 0.299 225 I C -2.400 173.725 176.117 0.013 0.000 1.036 225 I CA -3.303 58.011 61.300 0.023 0.000 1.074 225 I CB 3.733 41.745 38.000 0.020 0.000 1.258 225 I HN 0.385 8.650 8.210 0.091 0.000 0.430 226 P HA 0.229 4.624 4.420 -0.042 0.000 0.279 226 P C -1.734 175.553 177.300 -0.022 0.000 1.276 226 P CA -1.045 62.037 63.100 -0.031 0.000 0.801 226 P CB 0.860 32.532 31.700 -0.047 0.000 1.127 227 D N -0.076 120.304 120.400 -0.033 0.000 2.427 227 D HA 0.248 4.891 4.640 0.005 0.000 0.226 227 D C -0.169 176.138 176.300 0.012 0.000 1.076 227 D CA -3.425 50.572 54.000 -0.004 0.000 0.849 227 D CB 1.246 42.050 40.800 0.006 0.000 1.052 227 D HN -0.336 7.996 8.370 -0.064 0.000 0.515 228 P HA 0.010 4.457 4.420 0.044 0.000 0.235 228 P C -0.967 176.369 177.300 0.061 0.000 1.177 228 P CA 0.619 63.743 63.100 0.039 0.000 0.785 228 P CB 1.114 32.828 31.700 0.024 0.000 0.885 229 D N -1.168 119.264 120.400 0.053 0.000 2.271 229 D HA -0.056 4.606 4.640 0.035 0.000 0.206 229 D C -0.137 176.197 176.300 0.058 0.000 0.967 229 D CA -0.571 53.456 54.000 0.044 0.000 0.867 229 D CB 0.637 41.454 40.800 0.028 0.000 0.960 229 D HN -0.090 8.529 8.370 0.044 -0.223 0.509 230 A N -0.496 122.386 122.820 0.104 0.000 2.448 230 A HA -0.070 4.296 4.320 0.077 0.000 0.239 230 A C -1.260 176.438 177.584 0.190 0.000 1.080 230 A CA 0.902 53.035 52.037 0.160 0.000 0.779 230 A CB 1.005 20.171 19.000 0.276 0.000 1.026 230 A HN -0.716 7.811 8.150 0.102 -0.316 0.499 231 K N 0.094 120.437 120.400 -0.094 0.000 2.482 231 K HA 0.091 4.252 4.320 -0.264 0.000 0.257 231 K C -0.761 174.836 176.600 -1.672 0.000 0.969 231 K CA -1.784 54.189 56.287 -0.525 0.000 0.842 231 K CB 3.228 35.544 32.500 -0.306 0.000 1.359 231 K HN -0.054 8.109 8.250 -0.146 0.000 0.441 232 K N 2.788 121.881 120.400 -2.179 0.000 2.472 232 K HA -0.203 2.125 4.320 -3.321 0.000 0.269 232 K C -1.494 174.456 176.600 -1.083 0.000 1.056 232 K CA 0.022 55.145 56.287 -1.940 0.000 1.158 232 K CB -0.422 31.591 32.500 -0.812 0.000 0.821 232 K HN 0.275 7.616 8.250 -1.515 0.000 0.486 233 P HA -0.057 4.149 4.420 -0.357 0.000 0.267 233 P C 0.805 178.008 177.300 -0.162 0.000 1.200 233 P CA -0.588 62.294 63.100 -0.364 0.000 0.772 233 P CB 0.571 32.191 31.700 -0.134 0.000 0.855 234 E N 2.233 122.367 120.200 -0.110 0.000 2.401 234 E HA -0.298 4.014 4.350 -0.063 0.000 0.199 234 E C -0.354 176.247 176.600 0.000 0.000 1.023 234 E CA 2.351 58.718 56.400 -0.054 0.000 0.859 234 E CB -0.089 29.581 29.700 -0.051 0.000 0.780 234 E HN 0.463 8.748 8.360 -0.125 0.000 0.523 235 D N -3.652 116.769 120.400 0.036 0.000 2.535 235 D HA 0.040 4.703 4.640 0.038 0.000 0.229 235 D C -0.985 175.395 176.300 0.134 0.000 1.238 235 D CA -0.765 53.272 54.000 0.061 0.000 0.824 235 D CB 0.345 41.172 40.800 0.044 0.000 1.045 235 D HN -0.258 8.058 8.370 0.025 0.069 0.500 236 W N 0.709 121.959 121.300 -0.084 0.000 2.160 236 W HA -0.169 4.467 4.660 -0.040 0.000 0.352 236 W C -0.430 176.070 176.519 -0.031 0.000 1.288 236 W CA 0.489 57.795 57.345 -0.065 0.000 1.279 236 W CB 0.773 30.159 29.460 -0.123 0.000 1.181 236 W HN -0.356 7.851 8.180 0.235 0.114 0.593 237 D N 4.978 124.956 120.400 -0.703 0.000 2.412 237 D HA 0.279 4.735 4.640 -0.307 0.000 0.276 237 D C -0.487 175.343 176.300 -0.784 0.000 1.196 237 D CA -0.212 53.443 54.000 -0.574 0.000 0.905 237 D CB -0.359 40.188 40.800 -0.422 0.000 1.081 237 D HN 0.063 7.540 8.370 -1.488 0.000 0.502 238 E N 1.705 121.625 120.200 -0.466 0.000 2.160 238 E HA -0.342 4.055 4.350 -0.168 -0.147 0.195 238 E C 1.036 177.551 176.600 -0.143 0.000 0.991 238 E CA 3.057 59.344 56.400 -0.189 0.000 0.810 238 E CB 0.147 29.885 29.700 0.063 0.000 0.742 238 E HN 0.330 8.533 8.360 -0.262 0.000 0.466 239 E N -1.865 118.248 120.200 -0.146 0.000 2.427 239 E HA -0.188 4.125 4.350 -0.060 0.000 0.196 239 E C 0.411 176.938 176.600 -0.122 0.000 1.028 239 E CA 1.777 58.118 56.400 -0.098 0.000 0.864 239 E CB -0.614 29.042 29.700 -0.073 0.000 0.813 239 E HN 0.100 8.331 8.360 -0.168 0.028 0.514 240 M N -1.684 117.795 119.600 -0.201 0.000 2.412 240 M HA -0.032 4.371 4.480 -0.129 0.000 0.263 240 M C 1.485 177.670 176.300 -0.191 0.000 1.122 240 M CA 1.848 57.033 55.300 -0.192 0.000 1.179 240 M CB 1.258 33.715 32.600 -0.239 0.000 1.335 240 M HN -0.467 7.478 8.290 -0.288 0.173 0.465 241 D N -5.081 115.137 120.400 -0.303 0.000 2.417 241 D HA 0.160 4.742 4.640 -0.098 0.000 0.207 241 D C 0.662 176.969 176.300 0.012 0.000 1.075 241 D CA 0.298 54.182 54.000 -0.193 0.000 0.851 241 D CB 2.095 42.657 40.800 -0.397 0.000 0.976 241 D HN -0.230 7.845 8.370 -0.490 0.000 0.505 242 G N 0.089 108.898 108.800 0.014 0.000 2.536 242 G HA2 -0.472 3.649 3.960 0.105 0.000 0.280 242 G HA3 -0.472 3.554 3.960 0.111 0.000 0.280 242 G C -1.456 173.653 174.900 0.348 0.000 1.152 242 G CA 0.101 45.284 45.100 0.138 0.000 0.970 242 G HN -0.373 7.746 8.290 -0.106 0.108 0.549 243 E N 3.303 123.675 120.200 0.286 0.000 2.498 243 E HA -0.217 4.308 4.350 0.292 0.000 0.252 243 E C -0.232 176.620 176.600 0.420 0.000 1.025 243 E CA -0.673 55.899 56.400 0.287 0.000 0.938 243 E CB 0.211 29.995 29.700 0.140 0.000 0.947 243 E HN 0.023 8.498 8.360 0.191 0.000 0.478 244 W N 5.134 126.539 121.300 0.174 0.000 2.184 244 W HA -0.086 4.441 4.660 -0.222 0.000 0.338 244 W C -0.904 175.529 176.519 -0.144 0.000 1.257 244 W CA -0.015 57.200 57.345 -0.216 0.000 1.243 244 W CB 0.980 30.005 29.460 -0.724 0.000 1.122 244 W HN -0.121 8.331 8.180 0.453 0.000 0.585 245 E N 5.651 125.151 120.200 -1.166 0.000 2.292 245 E HA 0.424 4.250 4.350 -0.874 0.000 0.272 245 E C -2.456 173.128 176.600 -1.693 0.000 0.881 245 E CA -3.172 52.579 56.400 -1.081 0.000 0.754 245 E CB 1.420 30.817 29.700 -0.504 0.000 1.201 245 E HN -0.196 7.242 8.360 -1.537 0.000 0.425 246 P HA 0.248 4.065 4.420 -1.005 0.000 0.272 246 P C -1.843 175.212 177.300 -0.409 0.000 1.240 246 P CA -1.339 61.206 63.100 -0.926 0.000 0.791 246 P CB -1.130 30.271 31.700 -0.499 0.000 0.978 247 P HA 0.045 4.388 4.420 -0.128 0.000 0.288 247 P C -0.882 176.358 177.300 -0.100 0.000 1.291 247 P CA -0.483 62.554 63.100 -0.106 0.000 0.766 247 P CB 0.383 32.064 31.700 -0.030 0.000 1.242 248 V N -7.053 112.816 119.914 -0.076 0.000 3.145 248 V HA 0.389 4.613 4.120 -0.045 -0.131 0.311 248 V C -1.467 174.610 176.094 -0.029 0.000 1.238 248 V CA -2.902 59.365 62.300 -0.054 0.000 1.066 248 V CB 3.424 35.203 31.823 -0.072 0.000 1.144 248 V HN -0.150 7.995 8.190 -0.075 0.000 0.465 249 I N -4.465 116.103 120.570 -0.003 0.000 2.730 249 I HA 0.580 4.751 4.170 0.002 0.000 0.298 249 I C -1.722 174.421 176.117 0.044 0.000 1.089 249 I CA -2.170 59.138 61.300 0.013 0.000 1.041 249 I CB 3.339 41.349 38.000 0.016 0.000 1.235 249 I HN 0.602 8.819 8.210 0.012 0.000 0.423 250 Q N 3.787 123.616 119.800 0.048 0.000 2.300 250 Q HA -0.188 4.248 4.340 0.160 0.000 0.280 250 Q C -0.556 175.484 176.000 0.066 0.000 1.033 250 Q CA 0.082 55.936 55.803 0.086 0.000 0.903 250 Q CB 0.085 28.862 28.738 0.065 0.000 1.195 250 Q HN 0.189 8.476 8.270 0.028 0.000 0.386 251 N N 5.389 124.125 118.700 0.060 0.000 2.452 251 N HA 0.068 4.833 4.740 0.042 0.000 0.266 251 N C -0.314 175.233 175.510 0.063 0.000 1.175 251 N CA -2.372 50.707 53.050 0.047 0.000 0.945 251 N CB 0.502 39.005 38.487 0.026 0.000 1.063 251 N HN 0.181 8.596 8.380 0.059 0.000 0.472 252 P HA 0.044 4.628 4.420 0.043 -0.138 0.222 252 P C -0.408 176.921 177.300 0.047 0.000 1.147 252 P CA 0.967 64.094 63.100 0.043 0.000 0.790 252 P CB 0.573 32.292 31.700 0.031 0.000 0.780 253 E N -2.939 117.297 120.200 0.058 0.000 3.544 253 E HA 0.174 4.551 4.350 0.046 0.000 0.264 253 E C -2.299 174.358 176.600 0.095 0.000 1.225 253 E CA -0.820 55.612 56.400 0.053 0.000 1.045 253 E CB 0.647 30.362 29.700 0.025 0.000 1.338 253 E HN -0.121 8.623 8.360 0.066 -0.344 0.395 254 Y N 3.468 123.750 120.300 -0.031 0.000 2.605 254 Y HA -0.199 4.319 4.550 -0.054 0.000 0.336 254 Y C -0.860 175.017 175.900 -0.038 0.000 1.111 254 Y CA 0.488 58.559 58.100 -0.049 0.000 1.422 254 Y CB -0.011 38.404 38.460 -0.076 0.000 1.193 254 Y HN -0.315 8.082 8.280 0.195 0.000 0.526 255 K N 8.745 128.987 120.400 -0.264 0.000 2.306 255 K HA 0.179 4.239 4.320 -0.433 0.000 0.200 255 K C -0.245 176.000 176.600 -0.591 0.000 1.083 255 K CA -0.200 55.849 56.287 -0.397 0.000 0.959 255 K CB 1.631 34.031 32.500 -0.166 0.000 0.994 255 K HN 0.618 8.845 8.250 -0.038 0.000 0.492 256 G N 0.000 108.596 108.800 -0.340 0.000 5.446 256 G HA2 0.000 nan 3.960 nan 0.000 0.244 256 G HA3 0.000 3.862 3.960 -0.163 0.000 0.244 256 G CA 0.000 45.043 45.100 -0.094 0.000 0.502 256 G HN 0.000 8.228 8.290 -0.103 0.000 0.925