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 2jtt_1_C DATA FIRST_RESID 189 DATA SEQUENCE SEGLMNVLKK IYEDGDDDMK RTINKAWVES R 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 189 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 189 S C 0.000 174.597 174.600 -0.005 0.000 1.055 189 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 189 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 190 E N 1.042 121.239 120.200 -0.005 0.000 2.268 190 E HA -0.072 4.277 4.350 -0.002 0.000 0.195 190 E C 1.083 177.682 176.600 -0.002 0.000 0.995 190 E CA 0.253 56.651 56.400 -0.003 0.000 0.836 190 E CB -0.004 29.694 29.700 -0.003 0.000 0.763 190 E HN 0.307 8.663 8.360 -0.006 0.000 0.491 191 G N -1.026 107.772 108.800 -0.003 0.000 2.779 191 G HA2 -0.480 3.479 3.960 -0.003 0.000 0.230 191 G HA3 -0.480 3.480 3.960 -0.001 0.000 0.230 191 G C 0.470 175.369 174.900 -0.001 0.000 1.243 191 G CA 1.119 46.217 45.100 -0.002 0.000 0.769 191 G HN -0.379 7.869 8.290 -0.005 0.039 0.516 192 L N 0.714 121.937 121.223 0.000 0.000 1.944 192 L HA -0.250 4.092 4.340 0.004 0.000 0.218 192 L C 1.743 178.615 176.870 0.003 0.000 1.075 192 L CA 3.172 58.014 54.840 0.003 0.000 0.767 192 L CB -0.707 41.354 42.059 0.003 0.000 0.890 192 L HN -0.322 7.811 8.230 0.000 0.097 0.434 193 M N -2.643 116.957 119.600 -0.000 0.000 2.267 193 M HA -0.295 4.187 4.480 0.003 0.000 0.263 193 M C 1.903 178.198 176.300 -0.007 0.000 1.063 193 M CA 3.413 58.711 55.300 -0.003 0.000 1.090 193 M CB -1.274 31.320 32.600 -0.009 0.000 1.392 193 M HN -0.028 8.261 8.290 -0.001 0.000 0.422 194 N N -1.588 117.107 118.700 -0.008 0.000 2.453 194 N HA -0.193 4.537 4.740 -0.017 0.000 0.183 194 N C 1.293 176.803 175.510 -0.000 0.000 1.041 194 N CA 2.728 55.773 53.050 -0.009 0.000 0.900 194 N CB -0.645 37.837 38.487 -0.009 0.000 0.961 194 N HN -0.418 7.933 8.380 -0.007 0.025 0.443 195 V N 0.135 120.052 119.914 0.005 0.000 2.575 195 V HA -0.212 3.914 4.120 0.011 0.000 0.242 195 V C 2.237 178.342 176.094 0.019 0.000 1.045 195 V CA 3.997 66.304 62.300 0.011 0.000 1.065 195 V CB 0.234 32.063 31.823 0.010 0.000 0.717 195 V HN 0.143 8.164 8.190 0.004 0.172 0.467 196 L N 0.324 121.559 121.223 0.020 0.000 2.083 196 L HA -0.367 3.995 4.340 0.036 0.000 0.209 196 L C 1.903 178.803 176.870 0.049 0.000 1.083 196 L CA 3.427 58.287 54.840 0.033 0.000 0.752 196 L CB -0.613 41.463 42.059 0.028 0.000 0.899 196 L HN -0.547 7.691 8.230 0.014 0.000 0.433 197 K N -1.057 119.359 120.400 0.028 0.000 2.281 197 K HA -0.378 3.959 4.320 0.030 0.000 0.203 197 K C 1.738 178.377 176.600 0.065 0.000 1.046 197 K CA 2.974 59.273 56.287 0.021 0.000 0.938 197 K CB -0.309 32.168 32.500 -0.038 0.000 0.737 197 K HN 0.217 8.370 8.250 0.011 0.103 0.458 198 K N -3.961 116.472 120.400 0.055 0.000 2.283 198 K HA -0.204 4.335 4.320 0.063 -0.181 0.202 198 K C 1.221 177.868 176.600 0.079 0.000 1.048 198 K CA 1.209 57.532 56.287 0.060 0.000 0.948 198 K CB -0.519 32.003 32.500 0.036 0.000 0.742 198 K HN -0.652 7.472 8.250 0.038 0.149 0.458 199 I N -3.767 116.855 120.570 0.086 0.000 2.716 199 I HA -0.236 3.964 4.170 0.050 0.000 0.259 199 I C 1.872 178.048 176.117 0.098 0.000 1.172 199 I CA 0.188 61.532 61.300 0.073 0.000 1.478 199 I CB 0.136 38.170 38.000 0.057 0.000 1.104 199 I HN -0.465 7.655 8.210 0.081 0.139 0.439 200 Y N 1.335 121.638 120.300 0.004 0.000 2.193 200 Y HA -0.529 4.024 4.550 0.005 0.000 0.285 200 Y C 1.397 177.299 175.900 0.003 0.000 1.166 200 Y CA 3.888 61.991 58.100 0.004 0.000 1.181 200 Y CB 0.032 38.495 38.460 0.004 0.000 0.976 200 Y HN -0.688 7.745 8.280 0.255 0.000 0.520 201 E N -3.865 116.450 120.200 0.192 0.000 2.516 201 E HA -0.315 4.111 4.350 0.126 0.000 0.199 201 E C 0.375 176.991 176.600 0.027 0.000 1.069 201 E CA 0.894 57.361 56.400 0.112 0.000 0.876 201 E CB -0.818 28.948 29.700 0.111 0.000 0.843 201 E HN -0.136 8.339 8.360 0.225 0.020 0.530 202 D N -0.255 120.143 120.400 -0.002 0.000 2.182 202 D HA -0.207 4.431 4.640 -0.004 0.000 0.201 202 D C 1.144 177.422 176.300 -0.038 0.000 0.986 202 D CA 1.642 55.631 54.000 -0.018 0.000 0.847 202 D CB 0.473 41.260 40.800 -0.023 0.000 0.942 202 D HN -0.543 7.624 8.370 0.002 0.204 0.467 203 G N -1.929 106.828 108.800 -0.071 0.000 2.142 203 G HA2 -0.430 3.477 3.960 -0.087 0.000 0.225 203 G HA3 -0.430 3.504 3.960 -0.043 0.000 0.225 203 G C -0.462 174.394 174.900 -0.073 0.000 1.015 203 G CA -0.162 44.896 45.100 -0.070 0.000 0.716 203 G HN -0.349 7.852 8.290 -0.105 0.027 0.508 204 D N -0.955 119.391 120.400 -0.091 0.000 2.400 204 D HA -0.046 4.563 4.640 -0.052 0.000 0.238 204 D C -0.075 176.181 176.300 -0.072 0.000 1.157 204 D CA -0.397 53.559 54.000 -0.073 0.000 0.889 204 D CB 0.780 41.536 40.800 -0.073 0.000 1.199 204 D HN -0.572 7.730 8.370 -0.113 0.000 0.436 205 D N 0.970 121.340 120.400 -0.049 0.000 2.489 205 D HA 0.089 4.702 4.640 -0.046 0.000 0.231 205 D C -0.298 175.984 176.300 -0.030 0.000 1.114 205 D CA 0.594 54.570 54.000 -0.040 0.000 0.842 205 D CB 1.205 41.987 40.800 -0.029 0.000 1.133 205 D HN 0.001 8.347 8.370 -0.041 0.000 0.506 206 D N 0.051 120.435 120.400 -0.027 0.000 2.240 206 D HA 0.016 4.649 4.640 -0.012 0.000 0.206 206 D C 1.431 177.724 176.300 -0.012 0.000 0.963 206 D CA 2.287 56.277 54.000 -0.016 0.000 0.863 206 D CB 1.057 41.850 40.800 -0.012 0.000 0.973 206 D HN -0.516 8.253 8.370 -0.031 -0.417 0.501 207 M N 0.298 119.885 119.600 -0.021 0.000 2.080 207 M HA -0.335 4.145 4.480 -0.001 0.000 0.260 207 M C 0.369 176.666 176.300 -0.005 0.000 1.068 207 M CA 3.977 59.269 55.300 -0.013 0.000 1.109 207 M CB -0.058 32.524 32.600 -0.030 0.000 1.342 207 M HN 0.102 8.722 8.290 -0.032 -0.349 0.405 208 K N -3.784 116.603 120.400 -0.021 0.000 2.362 208 K HA -0.247 4.069 4.320 -0.007 0.000 0.200 208 K C 2.339 178.936 176.600 -0.006 0.000 1.046 208 K CA 2.476 58.753 56.287 -0.017 0.000 0.952 208 K CB -1.182 31.297 32.500 -0.036 0.000 0.753 208 K HN 0.372 8.599 8.250 -0.038 0.000 0.466 209 R N -0.702 119.797 120.500 -0.002 0.000 2.100 209 R HA -0.080 4.263 4.340 0.004 0.000 0.220 209 R C 2.222 178.537 176.300 0.025 0.000 1.091 209 R CA 2.981 59.085 56.100 0.007 0.000 0.986 209 R CB 0.030 30.332 30.300 0.002 0.000 0.888 209 R HN -0.574 7.526 8.270 -0.007 0.167 0.444 210 T N 3.662 118.233 114.554 0.027 0.000 2.857 210 T HA -0.230 4.143 4.350 0.038 0.000 0.266 210 T C 1.765 176.508 174.700 0.071 0.000 1.048 210 T CA 4.950 67.074 62.100 0.040 0.000 1.139 210 T CB -0.455 68.429 68.868 0.028 0.000 0.874 210 T HN 0.101 8.351 8.240 0.017 0.000 0.455 211 I N 0.782 121.402 120.570 0.085 0.000 2.163 211 I HA -0.638 3.643 4.170 0.185 0.000 0.243 211 I C 1.101 177.350 176.117 0.218 0.000 1.085 211 I CA 4.496 65.892 61.300 0.160 0.000 1.347 211 I CB -0.307 37.773 38.000 0.133 0.000 1.044 211 I HN 0.207 8.451 8.210 0.058 0.000 0.408 212 N N -1.013 117.755 118.700 0.113 0.000 2.069 212 N HA -0.375 4.422 4.740 0.096 0.000 0.191 212 N C 1.781 177.374 175.510 0.138 0.000 1.031 212 N CA 3.460 56.569 53.050 0.098 0.000 0.852 212 N CB -0.075 38.426 38.487 0.024 0.000 1.018 212 N HN -0.569 7.850 8.380 0.066 0.000 0.423 213 K N 0.001 120.460 120.400 0.098 0.000 2.032 213 K HA -0.411 3.953 4.320 0.073 0.000 0.209 213 K C 2.061 178.719 176.600 0.097 0.000 1.048 213 K CA 3.314 59.650 56.287 0.081 0.000 0.927 213 K CB -0.113 32.418 32.500 0.051 0.000 0.712 213 K HN -0.171 8.125 8.250 0.076 0.000 0.441 214 A N -3.176 119.709 122.820 0.108 0.000 2.067 214 A HA -0.155 4.181 4.320 0.028 0.000 0.219 214 A C 1.674 179.292 177.584 0.056 0.000 1.158 214 A CA 2.109 54.186 52.037 0.067 0.000 0.661 214 A CB -0.712 18.319 19.000 0.051 0.000 0.801 214 A HN -0.126 8.093 8.150 0.115 0.000 0.452 215 W N -2.731 118.570 121.300 0.001 0.000 2.481 215 W HA -0.223 4.438 4.660 0.002 0.000 0.293 215 W C 1.757 178.277 176.519 0.001 0.000 1.201 215 W CA 4.195 61.541 57.345 0.002 0.000 1.328 215 W CB 0.708 30.169 29.460 0.002 0.000 1.112 215 W HN -0.391 7.924 8.180 0.400 0.106 0.546 216 V N -0.629 119.425 119.914 0.232 0.000 2.626 216 V HA -0.455 3.757 4.120 0.153 0.000 0.252 216 V C 2.118 178.263 176.094 0.084 0.000 1.067 216 V CA 3.029 65.413 62.300 0.139 0.000 1.081 216 V CB -1.088 30.794 31.823 0.098 0.000 0.686 216 V HN 0.476 8.706 8.190 0.244 0.106 0.468 217 E N -0.674 119.562 120.200 0.062 0.000 2.267 217 E HA -0.248 4.118 4.350 0.027 0.000 0.197 217 E C 1.145 177.754 176.600 0.016 0.000 0.998 217 E CA 2.245 58.662 56.400 0.028 0.000 0.830 217 E CB -0.634 29.072 29.700 0.010 0.000 0.751 217 E HN -0.360 8.019 8.360 0.073 0.025 0.491 218 S N -0.471 115.240 115.700 0.019 0.000 2.602 218 S HA 0.167 4.633 4.470 -0.006 0.000 0.240 218 S C -0.269 174.353 174.600 0.036 0.000 0.992 218 S CA -0.181 58.020 58.200 0.002 0.000 0.971 218 S CB 0.841 64.007 63.200 -0.055 0.000 0.855 218 S HN -0.373 7.810 8.310 0.041 0.151 0.481 219 R N 0.000 120.536 120.500 0.060 0.000 2.786 219 R HA 0.000 4.395 4.340 0.092 0.000 0.208 219 R CA 0.000 56.141 56.100 0.068 0.000 0.921 219 R CB 0.000 30.339 30.300 0.066 0.000 0.687 219 R HN 0.000 8.237 8.270 0.058 0.068 0.535