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 2wax_1_B DATA FIRST_RESID 197 DATA SEQUENCE EEIPDTDFDF EGNLALFDKA AVFEEIDTYE 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 197 E HA 0.000 nan 4.350 nan 0.000 0.291 197 E C 0.000 176.594 176.600 -0.010 0.000 1.382 197 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 197 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 198 E N 1.399 121.593 120.200 -0.010 0.000 1.932 198 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 198 E C -0.884 175.716 176.600 -0.000 0.000 1.159 198 E CA 0.004 56.402 56.400 -0.003 0.000 0.905 198 E CB -0.249 29.451 29.700 -0.001 0.000 1.059 198 E HN 0.134 nan 8.360 nan 0.000 0.400 199 I N 7.099 127.670 120.570 0.003 0.000 2.460 199 I HA 0.293 4.463 4.170 -0.000 0.000 0.277 199 I C -1.910 174.216 176.117 0.014 0.000 1.057 199 I CA -1.872 59.433 61.300 0.008 0.000 1.179 199 I CB 0.938 38.940 38.000 0.003 0.000 1.329 199 I HN 0.460 nan 8.210 nan 0.000 0.478 200 P HA 0.082 nan 4.420 nan 0.000 0.271 200 P C 0.212 177.522 177.300 0.017 0.000 1.238 200 P CA -0.120 62.990 63.100 0.016 0.000 0.794 200 P CB 0.775 32.485 31.700 0.017 0.000 0.959 201 D N -1.555 118.852 120.400 0.012 0.000 2.349 201 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 201 D C 0.650 176.960 176.300 0.017 0.000 1.029 201 D CA 0.839 54.847 54.000 0.014 0.000 0.879 201 D CB 0.031 40.837 40.800 0.009 0.000 0.906 201 D HN 0.242 nan 8.370 nan 0.000 0.528 202 T N -0.355 114.209 114.554 0.016 0.000 2.950 202 T HA 0.212 4.562 4.350 -0.000 0.000 0.288 202 T C -0.701 174.017 174.700 0.030 0.000 1.035 202 T CA -0.881 61.229 62.100 0.016 0.000 1.028 202 T CB 1.197 70.065 68.868 0.000 0.000 1.109 202 T HN -0.290 nan 8.240 nan 0.000 0.514 203 D N 1.685 122.109 120.400 0.040 0.000 2.443 203 D HA 0.137 4.777 4.640 -0.000 0.000 0.239 203 D C -0.216 176.106 176.300 0.037 0.000 1.136 203 D CA 0.159 54.203 54.000 0.074 0.000 0.879 203 D CB 0.049 40.910 40.800 0.101 0.000 1.195 203 D HN 0.405 nan 8.370 nan 0.000 0.443 204 F N 1.880 121.755 119.950 -0.125 0.000 2.608 204 F HA -0.029 4.497 4.527 -0.003 0.000 0.380 204 F C 0.822 176.422 175.800 -0.333 0.000 1.083 204 F CA -0.263 57.552 58.000 -0.308 0.000 1.266 204 F CB 0.437 39.109 39.000 -0.546 0.000 1.076 204 F HN 0.120 nan 8.300 nan 0.000 0.574 205 D N 6.472 126.215 120.400 -1.095 0.000 2.508 205 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 205 D C 0.895 176.686 176.300 -0.848 0.000 1.171 205 D CA 0.105 53.675 54.000 -0.716 0.000 1.006 205 D CB -0.458 40.048 40.800 -0.490 0.000 1.073 205 D HN 0.450 nan 8.370 nan 0.000 0.513 206 F N 1.213 120.954 119.950 -0.349 0.000 2.095 206 F HA -0.139 4.389 4.527 0.002 0.000 0.298 206 F C 2.378 178.142 175.800 -0.060 0.000 1.104 206 F CA 1.262 59.228 58.000 -0.057 0.000 1.232 206 F CB -0.190 38.876 39.000 0.109 0.000 0.987 206 F HN 0.386 nan 8.300 nan 0.000 0.475 207 E N 0.062 120.327 120.200 0.109 0.000 2.047 207 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 207 E C 2.613 179.213 176.600 0.000 0.000 0.987 207 E CA 1.050 57.485 56.400 0.058 0.000 0.799 207 E CB -0.586 29.138 29.700 0.040 0.000 0.752 207 E HN 0.365 nan 8.360 nan 0.000 0.449 208 G N 1.061 109.822 108.800 -0.065 0.000 2.440 208 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 208 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 208 G C 1.457 176.325 174.900 -0.054 0.000 1.154 208 G CA 0.913 45.970 45.100 -0.073 0.000 0.767 208 G HN 0.250 nan 8.290 nan 0.000 0.552 209 N N 0.218 118.863 118.700 -0.091 0.000 2.270 209 N HA 0.030 4.770 4.740 -0.000 0.000 0.181 209 N C 2.231 177.793 175.510 0.086 0.000 1.016 209 N CA 0.421 53.467 53.050 -0.008 0.000 0.870 209 N CB -0.047 38.444 38.487 0.008 0.000 0.979 209 N HN 0.266 nan 8.380 nan 0.000 0.431 210 L N 1.102 122.390 121.223 0.108 0.000 2.191 210 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 210 L C 2.395 179.329 176.870 0.107 0.000 1.103 210 L CA 0.436 55.363 54.840 0.145 0.000 0.769 210 L CB -0.362 41.780 42.059 0.138 0.000 0.908 210 L HN 0.117 nan 8.230 nan 0.000 0.438 211 A N -0.104 122.753 122.820 0.061 0.000 2.125 211 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 211 A C 2.031 179.648 177.584 0.055 0.000 1.156 211 A CA 0.972 53.031 52.037 0.037 0.000 0.671 211 A CB -0.521 18.487 19.000 0.013 0.000 0.794 211 A HN 0.440 nan 8.150 nan 0.000 0.459 212 L N -1.956 119.320 121.223 0.089 0.000 2.599 212 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 212 L C 0.225 177.216 176.870 0.202 0.000 1.141 212 L CA 0.062 54.967 54.840 0.108 0.000 0.877 212 L CB -0.122 41.990 42.059 0.088 0.000 1.009 212 L HN 0.412 nan 8.230 nan 0.000 0.447 213 F N 0.848 120.799 119.950 0.002 0.000 2.716 213 F HA 0.318 4.845 4.527 -0.000 0.000 0.354 213 F C -0.510 175.268 175.800 -0.036 0.000 1.168 213 F CA -1.685 56.311 58.000 -0.007 0.000 1.045 213 F CB 0.837 39.841 39.000 0.006 0.000 1.311 213 F HN -0.215 nan 8.300 nan 0.000 0.477 214 D N 5.857 126.047 120.400 -0.350 0.000 2.494 214 D HA 0.096 4.736 4.640 -0.000 0.000 0.217 214 D C 1.160 177.038 176.300 -0.702 0.000 1.153 214 D CA 0.139 53.907 54.000 -0.387 0.000 0.954 214 D CB 0.765 41.453 40.800 -0.187 0.000 1.034 214 D HN 0.726 nan 8.370 nan 0.000 0.518 215 K N 2.315 122.116 120.400 -0.998 0.000 2.032 215 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 215 K C 1.599 177.600 176.600 -0.998 0.000 1.048 215 K CA 1.335 56.808 56.287 -1.355 0.000 0.927 215 K CB 0.102 31.989 32.500 -1.021 0.000 0.712 215 K HN 0.349 nan 8.250 nan 0.000 0.441 216 A N 0.746 123.215 122.820 -0.584 0.000 1.969 216 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 216 A C 2.230 179.722 177.584 -0.154 0.000 1.169 216 A CA 1.674 53.523 52.037 -0.314 0.000 0.635 216 A CB -0.531 18.357 19.000 -0.186 0.000 0.810 216 A HN 0.489 nan 8.150 nan 0.000 0.445 217 A N -0.635 122.082 122.820 -0.172 0.000 1.929 217 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 217 A C 2.167 179.746 177.584 -0.009 0.000 1.176 217 A CA 1.533 53.528 52.037 -0.070 0.000 0.628 217 A CB -0.659 18.296 19.000 -0.075 0.000 0.816 217 A HN 0.327 nan 8.150 nan 0.000 0.444 218 V N -0.805 119.074 119.914 -0.057 0.000 2.379 218 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 218 V C 2.311 178.593 176.094 0.312 0.000 1.044 218 V CA 1.637 64.008 62.300 0.118 0.000 1.036 218 V CB -0.985 30.923 31.823 0.143 0.000 0.664 218 V HN 0.514 nan 8.190 nan 0.000 0.453 219 F N 0.799 120.752 119.950 0.005 0.000 2.126 219 F HA -0.166 4.361 4.527 0.000 0.000 0.299 219 F C 2.544 178.362 175.800 0.031 0.000 1.096 219 F CA 1.602 59.620 58.000 0.029 0.000 1.255 219 F CB -0.947 38.059 39.000 0.010 0.000 0.997 219 F HN 0.293 nan 8.300 nan 0.000 0.479 220 E N 0.101 120.429 120.200 0.213 0.000 2.077 220 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 220 E C 2.265 178.943 176.600 0.130 0.000 0.989 220 E CA 1.074 57.550 56.400 0.126 0.000 0.800 220 E CB -0.140 29.611 29.700 0.085 0.000 0.746 220 E HN 0.270 nan 8.360 nan 0.000 0.452 221 E N 0.994 121.292 120.200 0.163 0.000 2.085 221 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 221 E C 2.182 178.917 176.600 0.224 0.000 0.994 221 E CA 1.074 57.610 56.400 0.227 0.000 0.801 221 E CB -0.239 29.573 29.700 0.187 0.000 0.743 221 E HN 0.411 nan 8.360 nan 0.000 0.453 222 I N 1.261 121.935 120.570 0.174 0.000 2.163 222 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 222 I C 2.113 178.277 176.117 0.079 0.000 1.085 222 I CA 1.447 62.821 61.300 0.123 0.000 1.347 222 I CB -0.388 37.659 38.000 0.078 0.000 1.044 222 I HN 0.011 nan 8.210 nan 0.000 0.408 223 D N 0.365 120.800 120.400 0.058 0.000 2.178 223 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 223 D C 2.179 178.468 176.300 -0.019 0.000 0.974 223 D CA 1.372 55.381 54.000 0.014 0.000 0.841 223 D CB -0.093 40.715 40.800 0.013 0.000 0.953 223 D HN 0.316 nan 8.370 nan 0.000 0.478 224 T N -0.959 113.581 114.554 -0.023 0.000 2.896 224 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 224 T C 1.250 175.735 174.700 -0.359 0.000 1.050 224 T CA 0.843 62.813 62.100 -0.217 0.000 1.140 224 T CB 0.054 68.747 68.868 -0.292 0.000 0.877 224 T HN 0.205 nan 8.240 nan 0.000 0.457 225 Y N 0.030 120.341 120.300 0.019 0.000 2.441 225 Y HA 0.345 4.895 4.550 0.000 0.000 0.266 225 Y C 1.073 176.981 175.900 0.015 0.000 1.093 225 Y CA -0.479 57.632 58.100 0.017 0.000 1.246 225 Y CB 0.782 39.255 38.460 0.021 0.000 1.262 225 Y HN 0.008 nan 8.280 nan 0.000 0.518 226 E N 0.000 120.294 120.200 0.157 0.000 2.725 226 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 226 E CA 0.000 56.460 56.400 0.100 0.000 0.976 226 E CB 0.000 29.753 29.700 0.089 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440