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 2way_1_B DATA FIRST_RESID 199 DATA SEQUENCE IPDTDFDFEG NLALFDKAAV FEEIDT 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 199 I HA 0.000 nan 4.170 nan 0.000 0.288 199 I C 0.000 176.123 176.117 0.010 0.000 1.063 199 I CA 0.000 61.303 61.300 0.005 0.000 1.566 199 I CB 0.000 38.000 38.000 0.000 0.000 1.214 200 P HA 0.139 nan 4.420 nan 0.000 0.257 200 P C 0.120 177.432 177.300 0.019 0.000 1.153 200 P CA 0.369 63.479 63.100 0.016 0.000 0.762 200 P CB 0.322 32.034 31.700 0.021 0.000 0.743 201 D N -0.318 120.091 120.400 0.016 0.000 2.358 201 D HA -0.040 4.600 4.640 -0.000 0.000 0.241 201 D C 0.568 176.881 176.300 0.022 0.000 1.094 201 D CA 0.268 54.279 54.000 0.017 0.000 0.907 201 D CB -0.364 40.444 40.800 0.013 0.000 0.893 201 D HN 0.349 nan 8.370 nan 0.000 0.528 202 T N -1.163 113.406 114.554 0.024 0.000 2.932 202 T HA 0.310 4.660 4.350 -0.000 0.000 0.289 202 T C -0.686 174.038 174.700 0.041 0.000 1.039 202 T CA -0.949 61.167 62.100 0.026 0.000 1.024 202 T CB 1.347 70.222 68.868 0.012 0.000 1.090 202 T HN -0.267 nan 8.240 nan 0.000 0.496 203 D N 1.769 122.198 120.400 0.048 0.000 2.443 203 D HA 0.176 4.816 4.640 -0.000 0.000 0.239 203 D C -0.361 175.968 176.300 0.049 0.000 1.136 203 D CA 0.156 54.205 54.000 0.081 0.000 0.879 203 D CB 0.087 40.946 40.800 0.099 0.000 1.195 203 D HN 0.433 nan 8.370 nan 0.000 0.443 204 F N 2.012 121.890 119.950 -0.121 0.000 2.484 204 F HA 0.058 4.585 4.527 -0.000 0.000 0.360 204 F C 0.672 176.285 175.800 -0.312 0.000 1.101 204 F CA -0.530 57.292 58.000 -0.297 0.000 1.251 204 F CB 0.603 39.276 39.000 -0.546 0.000 1.132 204 F HN 0.102 nan 8.300 nan 0.000 0.570 205 D N 6.305 126.095 120.400 -1.016 0.000 2.483 205 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 205 D C 0.792 176.624 176.300 -0.779 0.000 1.173 205 D CA 0.126 53.743 54.000 -0.640 0.000 0.964 205 D CB -0.322 40.212 40.800 -0.444 0.000 1.046 205 D HN 0.460 nan 8.370 nan 0.000 0.517 206 F N 1.659 121.454 119.950 -0.259 0.000 2.102 206 F HA -0.113 4.413 4.527 -0.000 0.000 0.298 206 F C 2.324 178.103 175.800 -0.035 0.000 1.105 206 F CA 0.983 58.981 58.000 -0.004 0.000 1.239 206 F CB -0.225 38.854 39.000 0.132 0.000 0.991 206 F HN 0.334 nan 8.300 nan 0.000 0.474 207 E N 0.326 120.618 120.200 0.153 0.000 2.038 207 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 207 E C 2.531 179.146 176.600 0.025 0.000 1.000 207 E CA 1.632 58.080 56.400 0.080 0.000 0.803 207 E CB -0.946 28.785 29.700 0.052 0.000 0.750 207 E HN 0.262 nan 8.360 nan 0.000 0.448 208 G N 0.555 109.333 108.800 -0.036 0.000 2.446 208 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 208 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 208 G C 1.541 176.418 174.900 -0.038 0.000 1.168 208 G CA 1.030 46.097 45.100 -0.054 0.000 0.771 208 G HN 0.249 nan 8.290 nan 0.000 0.551 209 N N 0.314 118.971 118.700 -0.072 0.000 2.331 209 N HA 0.026 4.766 4.740 -0.000 0.000 0.180 209 N C 2.286 177.856 175.510 0.100 0.000 1.019 209 N CA 0.379 53.431 53.050 0.002 0.000 0.881 209 N CB -0.080 38.402 38.487 -0.010 0.000 0.972 209 N HN 0.270 nan 8.380 nan 0.000 0.435 210 L N 0.824 122.120 121.223 0.122 0.000 2.127 210 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 210 L C 2.182 179.141 176.870 0.148 0.000 1.089 210 L CA 1.057 55.994 54.840 0.162 0.000 0.757 210 L CB -0.249 41.899 42.059 0.147 0.000 0.899 210 L HN 0.147 nan 8.230 nan 0.000 0.434 211 A N -0.920 121.955 122.820 0.090 0.000 2.220 211 A HA 0.122 4.442 4.320 -0.000 0.000 0.211 211 A C 2.023 179.646 177.584 0.065 0.000 1.176 211 A CA -0.069 52.002 52.037 0.057 0.000 0.834 211 A CB -0.211 18.805 19.000 0.025 0.000 0.868 211 A HN 0.315 nan 8.150 nan 0.000 0.488 212 L N -1.607 119.670 121.223 0.091 0.000 2.351 212 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 212 L C 0.623 177.612 176.870 0.197 0.000 1.127 212 L CA 0.873 55.781 54.840 0.113 0.000 0.786 212 L CB -0.432 41.692 42.059 0.108 0.000 0.914 212 L HN 0.528 nan 8.230 nan 0.000 0.443 213 F N 0.571 120.530 119.950 0.016 0.000 2.716 213 F HA 0.326 4.854 4.527 0.000 0.000 0.354 213 F C -0.573 175.225 175.800 -0.004 0.000 1.168 213 F CA -1.443 56.567 58.000 0.017 0.000 1.045 213 F CB 0.742 39.761 39.000 0.031 0.000 1.311 213 F HN -0.248 nan 8.300 nan 0.000 0.477 214 D N 5.585 125.738 120.400 -0.412 0.000 2.393 214 D HA 0.100 4.740 4.640 -0.000 0.000 0.232 214 D C 0.993 176.836 176.300 -0.763 0.000 1.192 214 D CA 0.190 53.920 54.000 -0.451 0.000 0.882 214 D CB 1.220 41.881 40.800 -0.233 0.000 1.038 214 D HN 0.756 nan 8.370 nan 0.000 0.499 215 K N 2.913 122.806 120.400 -0.844 0.000 2.097 215 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 215 K C 1.543 177.704 176.600 -0.731 0.000 1.050 215 K CA 0.966 56.685 56.287 -0.945 0.000 0.938 215 K CB 0.180 32.286 32.500 -0.656 0.000 0.718 215 K HN 0.412 nan 8.250 nan 0.000 0.442 216 A N 1.113 123.662 122.820 -0.452 0.000 1.872 216 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 216 A C 2.326 179.828 177.584 -0.137 0.000 1.187 216 A CA 1.558 53.436 52.037 -0.266 0.000 0.614 216 A CB -0.783 18.114 19.000 -0.173 0.000 0.826 216 A HN 0.421 nan 8.150 nan 0.000 0.442 217 A N -0.396 122.334 122.820 -0.151 0.000 1.873 217 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 217 A C 2.252 179.819 177.584 -0.028 0.000 1.193 217 A CA 2.058 54.046 52.037 -0.081 0.000 0.629 217 A CB -1.168 17.774 19.000 -0.097 0.000 0.826 217 A HN 0.425 nan 8.150 nan 0.000 0.447 218 V N -1.052 118.824 119.914 -0.062 0.000 2.287 218 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 218 V C 2.358 178.613 176.094 0.268 0.000 1.053 218 V CA 2.132 64.481 62.300 0.081 0.000 1.027 218 V CB -0.949 30.899 31.823 0.042 0.000 0.646 218 V HN 0.551 nan 8.190 nan 0.000 0.447 219 F N 0.342 120.263 119.950 -0.048 0.000 2.293 219 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 219 F C 2.471 178.263 175.800 -0.014 0.000 1.086 219 F CA 1.226 59.218 58.000 -0.013 0.000 1.375 219 F CB -0.738 38.256 39.000 -0.011 0.000 1.045 219 F HN 0.279 nan 8.300 nan 0.000 0.516 220 E N 1.062 121.362 120.200 0.166 0.000 2.015 220 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 220 E C 2.113 178.747 176.600 0.056 0.000 0.991 220 E CA 1.415 57.864 56.400 0.081 0.000 0.802 220 E CB -0.444 29.282 29.700 0.042 0.000 0.759 220 E HN 0.539 nan 8.360 nan 0.000 0.447 221 E N 0.470 120.701 120.200 0.052 0.000 2.048 221 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 221 E C 2.447 179.065 176.600 0.031 0.000 1.021 221 E CA 1.989 58.411 56.400 0.037 0.000 0.825 221 E CB -0.320 29.402 29.700 0.037 0.000 0.756 221 E HN 0.373 nan 8.360 nan 0.000 0.454 222 I N 1.465 122.056 120.570 0.035 0.000 2.248 222 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 222 I C 2.095 178.206 176.117 -0.009 0.000 1.107 222 I CA 1.238 62.540 61.300 0.004 0.000 1.373 222 I CB -0.335 37.648 38.000 -0.028 0.000 1.055 222 I HN 0.143 nan 8.210 nan 0.000 0.418 223 D N 0.587 120.987 120.400 0.001 0.000 2.310 223 D HA -0.068 4.572 4.640 -0.000 0.000 0.212 223 D C 1.311 177.613 176.300 0.003 0.000 0.965 223 D CA 1.020 55.019 54.000 -0.001 0.000 0.879 223 D CB -0.105 40.703 40.800 0.012 0.000 0.921 223 D HN 0.446 nan 8.370 nan 0.000 0.510 224 T N 0.000 114.559 114.554 0.008 0.000 3.816 224 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 224 T CA 0.000 62.104 62.100 0.007 0.000 1.349 224 T CB 0.000 68.874 68.868 0.010 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658