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 2nnt_1_A DATA FIRST_RESID 200 DATA SEQUENCE MGATAVSEWT EYKTADGKTF YYNNRTLEST W 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 200 M HA 0.000 4.446 4.480 -0.056 0.000 0.227 200 M C 0.000 176.228 176.300 -0.120 0.000 1.140 200 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 200 M CB 0.000 32.549 32.600 -0.084 0.000 1.302 201 G N 3.857 112.605 108.800 -0.087 0.000 2.957 201 G HA2 -0.030 3.882 3.960 -0.081 0.000 0.636 201 G HA3 -0.030 3.852 3.960 -0.131 0.000 0.636 201 G C -2.730 172.138 174.900 -0.053 0.000 1.401 201 G CA 0.058 45.104 45.100 -0.091 0.000 0.941 201 G HN 0.204 8.457 8.290 -0.061 0.000 0.610 202 A N 1.877 124.674 122.820 -0.038 0.000 2.547 202 A HA 0.336 4.648 4.320 -0.014 0.000 0.298 202 A C -1.541 176.034 177.584 -0.015 0.000 1.062 202 A CA 0.266 52.291 52.037 -0.020 0.000 0.748 202 A CB 2.630 21.620 19.000 -0.016 0.000 1.288 202 A HN 0.041 8.166 8.150 -0.042 0.000 0.396 203 T N 0.321 114.871 114.554 -0.007 0.000 2.903 203 T HA 0.258 4.605 4.350 -0.005 0.000 0.299 203 T C -1.337 173.363 174.700 0.001 0.000 1.093 203 T CA -1.270 60.828 62.100 -0.004 0.000 1.002 203 T CB 2.097 70.963 68.868 -0.003 0.000 1.127 203 T HN 0.101 8.339 8.240 -0.003 0.000 0.488 204 A N 2.777 125.599 122.820 0.003 0.000 2.381 204 A HA 0.356 4.678 4.320 0.004 0.000 0.299 204 A C -1.149 176.440 177.584 0.008 0.000 1.049 204 A CA -0.323 51.718 52.037 0.005 0.000 0.715 204 A CB 1.822 20.826 19.000 0.007 0.000 1.222 204 A HN 0.063 8.214 8.150 0.002 0.000 0.428 205 V N 0.699 120.618 119.914 0.008 0.000 2.769 205 V HA 0.249 4.378 4.120 0.015 0.000 0.312 205 V C -0.454 175.650 176.094 0.016 0.000 1.058 205 V CA -0.236 62.070 62.300 0.011 0.000 0.952 205 V CB 2.092 33.916 31.823 0.003 0.000 1.019 205 V HN 0.194 8.387 8.190 0.005 0.000 0.445 206 S N 4.753 120.469 115.700 0.028 0.000 2.556 206 S HA 0.357 4.846 4.470 0.031 0.000 0.271 206 S C -1.620 173.017 174.600 0.063 0.000 1.135 206 S CA -0.731 57.495 58.200 0.043 0.000 0.858 206 S CB 1.697 64.933 63.200 0.060 0.000 1.114 206 S HN 0.080 8.408 8.310 0.030 0.000 0.468 207 E N 1.447 121.696 120.200 0.081 0.000 2.458 207 E HA 0.444 4.887 4.350 0.156 0.000 0.278 207 E C -1.694 175.029 176.600 0.205 0.000 1.004 207 E CA -0.836 55.647 56.400 0.137 0.000 0.823 207 E CB 2.018 31.788 29.700 0.117 0.000 1.396 207 E HN 0.278 8.678 8.360 0.066 0.000 0.463 208 W N 1.132 122.461 121.300 0.047 0.000 2.656 208 W HA 0.354 5.044 4.660 0.049 0.000 0.327 208 W C -1.713 174.860 176.519 0.090 0.000 1.041 208 W CA -0.443 56.934 57.345 0.054 0.000 1.229 208 W CB 2.113 31.593 29.460 0.033 0.000 1.397 208 W HN 0.061 8.436 8.180 0.323 0.000 0.479 209 T N 7.007 121.721 114.554 0.267 0.000 2.881 209 T HA 0.211 4.805 4.350 0.407 0.000 0.291 209 T C -1.852 173.040 174.700 0.320 0.000 0.990 209 T CA 0.060 62.364 62.100 0.340 0.000 0.976 209 T CB 1.575 70.621 68.868 0.297 0.000 0.970 209 T HN -0.075 8.116 8.240 -0.082 0.000 0.438 210 E N 6.898 127.310 120.200 0.354 0.000 2.409 210 E HA 0.162 4.658 4.350 0.244 0.000 0.259 210 E C -1.443 175.201 176.600 0.072 0.000 0.932 210 E CA 0.395 56.934 56.400 0.232 0.000 0.809 210 E CB 1.103 30.939 29.700 0.226 0.000 1.341 210 E HN 0.282 8.821 8.360 0.298 0.000 0.405 211 Y N 2.781 123.120 120.300 0.065 0.000 2.349 211 Y HA 0.111 4.673 4.550 0.021 0.000 0.324 211 Y C -0.781 175.142 175.900 0.039 0.000 1.005 211 Y CA -0.144 57.979 58.100 0.039 0.000 1.240 211 Y CB 1.171 39.657 38.460 0.043 0.000 1.117 211 Y HN 0.026 8.516 8.280 0.350 0.000 0.463 212 K N 7.741 128.222 120.400 0.134 0.000 2.473 212 K HA 0.248 4.633 4.320 0.108 0.000 0.246 212 K C -0.738 175.913 176.600 0.084 0.000 1.011 212 K CA -0.095 56.251 56.287 0.098 0.000 0.984 212 K CB 0.242 32.780 32.500 0.063 0.000 1.250 212 K HN 0.314 8.600 8.250 0.060 0.000 0.454 213 T N 4.623 119.240 114.554 0.104 0.000 2.743 213 T HA 0.126 4.520 4.350 0.073 0.000 0.293 213 T C -0.177 174.559 174.700 0.061 0.000 0.945 213 T CA -0.309 61.843 62.100 0.087 0.000 1.030 213 T CB 0.873 69.810 68.868 0.115 0.000 0.912 213 T HN 0.208 8.518 8.240 0.117 0.000 0.483 214 A N 5.914 128.761 122.820 0.045 0.000 1.825 214 A HA -0.201 4.139 4.320 0.033 0.000 0.214 214 A C -0.460 177.145 177.584 0.034 0.000 1.206 214 A CA 1.623 53.681 52.037 0.034 0.000 0.609 214 A CB 0.041 19.056 19.000 0.026 0.000 0.851 214 A HN 0.387 8.562 8.150 0.042 0.000 0.445 215 D N -0.542 119.878 120.400 0.034 0.000 2.280 215 D HA 0.002 4.660 4.640 0.029 0.000 0.236 215 D C -0.014 176.311 176.300 0.041 0.000 1.082 215 D CA -0.725 53.294 54.000 0.032 0.000 0.834 215 D CB 0.992 41.809 40.800 0.027 0.000 1.100 215 D HN -0.397 7.993 8.370 0.033 0.000 0.486 216 G N 1.691 110.516 108.800 0.040 0.000 2.272 216 G HA2 -0.164 3.830 3.960 0.057 0.000 0.247 216 G HA3 -0.164 3.822 3.960 0.042 0.000 0.247 216 G C -0.902 174.030 174.900 0.052 0.000 1.272 216 G CA 0.412 45.540 45.100 0.048 0.000 0.921 216 G HN 0.180 8.491 8.290 0.034 0.000 0.495 217 K N 2.338 122.779 120.400 0.069 0.000 3.130 217 K HA 0.073 4.431 4.320 0.064 0.000 0.201 217 K C -0.295 176.372 176.600 0.111 0.000 1.981 217 K CA 0.211 56.544 56.287 0.077 0.000 1.473 217 K CB 0.382 32.925 32.500 0.072 0.000 2.283 217 K HN -0.088 8.209 8.250 0.079 0.000 0.609 218 T N 0.864 115.495 114.554 0.128 0.000 2.849 218 T HA -0.178 4.273 4.350 0.168 0.000 0.289 218 T C 0.116 174.949 174.700 0.221 0.000 1.010 218 T CA 1.108 63.303 62.100 0.159 0.000 1.161 218 T CB 0.203 69.159 68.868 0.148 0.000 0.989 218 T HN -0.328 7.984 8.240 0.119 0.000 0.523 219 F N 5.715 125.707 119.950 0.069 0.000 2.443 219 F HA 0.482 5.054 4.527 0.076 0.000 0.335 219 F C -2.147 173.748 175.800 0.158 0.000 1.104 219 F CA -1.743 56.311 58.000 0.090 0.000 1.013 219 F CB 1.407 40.455 39.000 0.081 0.000 1.136 219 F HN 0.334 8.810 8.300 0.294 0.000 0.470 220 Y N 8.882 128.969 120.300 -0.355 0.000 2.475 220 Y HA 0.041 4.221 4.550 -0.617 0.000 0.343 220 Y C -2.379 173.268 175.900 -0.422 0.000 1.068 220 Y CA -1.599 56.197 58.100 -0.507 0.000 1.307 220 Y CB 0.897 39.100 38.460 -0.429 0.000 1.097 220 Y HN 0.023 8.416 8.280 0.188 0.000 0.530 221 Y N 7.978 127.872 120.300 -0.676 0.000 2.336 221 Y HA 0.045 4.443 4.550 -0.255 0.000 0.335 221 Y C -1.184 174.480 175.900 -0.394 0.000 1.046 221 Y CA 0.063 57.939 58.100 -0.374 0.000 1.198 221 Y CB 0.671 39.004 38.460 -0.211 0.000 1.182 221 Y HN 0.029 7.757 8.280 -0.921 0.000 0.502 222 N N 7.408 125.608 118.700 -0.835 0.000 2.690 222 N HA 0.025 4.439 4.740 -0.542 0.000 0.255 222 N C -1.841 173.292 175.510 -0.630 0.000 1.195 222 N CA 0.159 52.765 53.050 -0.739 0.000 0.790 222 N CB 1.417 39.313 38.487 -0.985 0.000 1.216 222 N HN 0.220 8.147 8.380 -0.754 0.000 0.528 223 N N 2.923 121.226 118.700 -0.661 0.000 2.476 223 N HA 0.076 4.600 4.740 -0.360 0.000 0.257 223 N C -0.560 174.816 175.510 -0.223 0.000 0.970 223 N CA -0.008 52.774 53.050 -0.448 0.000 0.938 223 N CB 0.779 38.952 38.487 -0.524 0.000 1.144 223 N HN 0.042 7.983 8.380 -0.732 0.000 0.500 224 R N 4.952 125.359 120.500 -0.155 0.000 2.510 224 R HA 0.258 4.561 4.340 -0.061 0.000 0.294 224 R C -0.634 175.632 176.300 -0.058 0.000 1.056 224 R CA -0.143 55.907 56.100 -0.084 0.000 0.918 224 R CB 1.460 31.718 30.300 -0.071 0.000 1.187 224 R HN 0.302 8.470 8.270 -0.171 0.000 0.437 225 T N 3.700 118.235 114.554 -0.032 0.000 2.788 225 T HA 0.046 4.386 4.350 -0.018 0.000 0.287 225 T C -0.802 173.893 174.700 -0.009 0.000 1.007 225 T CA -0.281 61.810 62.100 -0.015 0.000 1.005 225 T CB 0.656 69.524 68.868 -0.001 0.000 1.012 225 T HN 0.009 8.233 8.240 -0.027 0.000 0.530 226 L N -2.707 118.515 121.223 -0.001 0.000 2.393 226 L HA 0.399 4.742 4.340 0.006 0.000 0.260 226 L C -1.460 175.420 176.870 0.016 0.000 1.002 226 L CA -1.171 53.672 54.840 0.006 0.000 0.818 226 L CB 2.824 44.886 42.059 0.004 0.000 1.369 226 L HN -0.357 7.874 8.230 0.001 0.000 0.412 227 E N 0.295 120.506 120.200 0.018 0.000 3.037 227 E HA 0.310 4.685 4.350 0.041 0.000 0.220 227 E C -0.884 175.729 176.600 0.022 0.000 1.142 227 E CA -0.549 55.870 56.400 0.030 0.000 0.888 227 E CB -0.163 29.558 29.700 0.035 0.000 1.329 227 E HN 0.295 8.662 8.360 0.013 0.000 0.409 228 S N 1.456 117.169 115.700 0.022 0.000 2.335 228 S HA -0.258 4.206 4.470 -0.009 0.000 0.216 228 S C 0.976 175.554 174.600 -0.037 0.000 1.032 228 S CA 2.440 60.638 58.200 -0.003 0.000 1.000 228 S CB 0.970 64.172 63.200 0.003 0.000 0.928 228 S HN 0.392 8.722 8.310 0.034 0.000 0.434 229 T N -0.968 113.571 114.554 -0.025 0.000 2.980 229 T HA -0.062 4.136 4.350 -0.254 0.000 0.239 229 T C -0.116 174.421 174.700 -0.272 0.000 1.011 229 T CA 0.528 62.521 62.100 -0.178 0.000 1.171 229 T CB 0.502 69.334 68.868 -0.060 0.000 0.873 229 T HN 0.093 8.362 8.240 0.049 0.000 0.431 230 W N 0.000 121.300 121.300 0.001 0.000 2.388 230 W HA 0.000 4.661 4.660 0.002 0.000 0.303 230 W CA 0.000 57.346 57.345 0.001 0.000 1.226 230 W CB 0.000 29.461 29.460 0.001 0.000 1.126 230 W HN 0.000 8.368 8.180 0.313 0.000 0.535