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 1s6c_1_B DATA FIRST_RESID 217 DATA SEQUENCE MAAGVAAWLP FARAAAIGWM P 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 217 M HA 0.000 nan 4.480 nan 0.000 0.227 217 M C 0.000 176.322 176.300 0.037 0.000 1.140 217 M CA 0.000 55.316 55.300 0.027 0.000 0.988 217 M CB 0.000 32.610 32.600 0.017 0.000 1.302 218 A N 0.957 123.796 122.820 0.033 0.000 1.933 218 A HA 0.203 4.523 4.320 0.001 0.000 0.218 218 A C 2.043 179.659 177.584 0.053 0.000 1.175 218 A CA 2.141 54.201 52.037 0.040 0.000 0.628 218 A CB -0.871 18.147 19.000 0.030 0.000 0.814 218 A HN 0.710 nan 8.150 nan 0.000 0.444 219 A N -0.400 122.448 122.820 0.046 0.000 1.902 219 A HA 0.133 4.453 4.320 0.001 0.000 0.217 219 A C 2.405 180.031 177.584 0.069 0.000 1.181 219 A CA 1.866 53.931 52.037 0.047 0.000 0.623 219 A CB -1.364 17.655 19.000 0.032 0.000 0.818 219 A HN 0.711 nan 8.150 nan 0.000 0.443 220 G N -0.657 108.191 108.800 0.080 0.000 2.418 220 G HA2 -0.117 3.843 3.960 0.001 0.000 0.217 220 G HA3 -0.117 3.843 3.960 0.001 0.000 0.217 220 G C 1.511 176.542 174.900 0.219 0.000 1.158 220 G CA 1.263 46.437 45.100 0.123 0.000 0.771 220 G HN 0.315 nan 8.290 nan 0.000 0.545 221 V N 1.411 121.429 119.914 0.173 0.000 2.379 221 V HA -0.058 4.063 4.120 0.001 0.000 0.245 221 V C 3.315 179.565 176.094 0.261 0.000 1.044 221 V CA 1.835 64.260 62.300 0.208 0.000 1.036 221 V CB -0.703 31.177 31.823 0.095 0.000 0.664 221 V HN 0.461 nan 8.190 nan 0.000 0.453 222 A N 0.121 123.036 122.820 0.158 0.000 2.024 222 A HA -0.172 4.148 4.320 0.001 0.000 0.220 222 A C 2.359 180.011 177.584 0.113 0.000 1.164 222 A CA 1.969 54.079 52.037 0.123 0.000 0.643 222 A CB -0.689 18.355 19.000 0.073 0.000 0.806 222 A HN 0.603 nan 8.150 nan 0.000 0.451 223 A N -1.733 121.139 122.820 0.087 0.000 2.070 223 A HA -0.105 4.216 4.320 0.001 0.000 0.220 223 A C 1.459 178.941 177.584 -0.170 0.000 1.159 223 A CA 1.038 53.034 52.037 -0.068 0.000 0.656 223 A CB -0.756 18.152 19.000 -0.153 0.000 0.800 223 A HN 0.745 nan 8.150 nan 0.000 0.453 224 W N -0.937 120.387 121.300 0.039 0.000 3.400 224 W HA 0.353 5.014 4.660 0.000 0.000 0.347 224 W C 1.325 177.927 176.519 0.138 0.000 1.218 224 W CA -0.456 56.935 57.345 0.077 0.000 1.837 224 W CB -0.234 29.246 29.460 0.033 0.000 1.067 224 W HN 0.289 nan 8.180 nan 0.000 0.701 225 L N 1.931 123.281 121.223 0.212 0.000 2.046 225 L HA -0.054 4.286 4.340 0.001 0.000 0.208 225 L C -0.503 176.459 176.870 0.152 0.000 1.077 225 L CA 2.123 57.063 54.840 0.166 0.000 0.747 225 L CB -1.446 40.670 42.059 0.095 0.000 0.896 225 L HN -0.188 nan 8.230 nan 0.000 0.432 226 P HA -0.205 nan 4.420 nan 0.000 0.215 226 P C 1.687 179.080 177.300 0.155 0.000 1.157 226 P CA 1.405 64.565 63.100 0.099 0.000 0.863 226 P CB -0.215 31.517 31.700 0.053 0.000 0.787 227 F N 0.792 120.808 119.950 0.110 0.000 2.095 227 F HA -0.205 4.323 4.527 0.001 0.000 0.298 227 F C 2.133 178.025 175.800 0.153 0.000 1.104 227 F CA 1.710 59.813 58.000 0.171 0.000 1.232 227 F CB -0.872 38.335 39.000 0.345 0.000 0.987 227 F HN -0.146 nan 8.300 nan 0.000 0.475 228 A N 0.858 123.852 122.820 0.289 0.000 1.883 228 A HA -0.254 4.067 4.320 0.001 0.000 0.217 228 A C 2.398 179.983 177.584 0.003 0.000 1.186 228 A CA 1.936 54.054 52.037 0.135 0.000 0.624 228 A CB -1.000 18.121 19.000 0.201 0.000 0.822 228 A HN 0.528 nan 8.150 nan 0.000 0.444 229 R N -0.393 120.126 120.500 0.032 0.000 2.096 229 R HA -0.085 4.255 4.340 0.001 0.000 0.235 229 R C 2.216 178.500 176.300 -0.027 0.000 1.127 229 R CA 1.510 57.617 56.100 0.011 0.000 0.968 229 R CB -0.409 29.907 30.300 0.026 0.000 0.861 229 R HN 0.426 nan 8.270 nan 0.000 0.440 230 A N 0.675 123.455 122.820 -0.067 0.000 1.930 230 A HA -0.011 4.309 4.320 0.001 0.000 0.217 230 A C 2.349 179.850 177.584 -0.138 0.000 1.175 230 A CA 1.394 53.374 52.037 -0.096 0.000 0.627 230 A CB -0.649 18.289 19.000 -0.102 0.000 0.815 230 A HN 0.536 nan 8.150 nan 0.000 0.443 231 A N -0.111 122.551 122.820 -0.263 0.000 1.933 231 A HA 0.174 4.494 4.320 0.001 0.000 0.218 231 A C 2.451 180.066 177.584 0.051 0.000 1.175 231 A CA 1.993 53.913 52.037 -0.194 0.000 0.628 231 A CB -0.855 17.927 19.000 -0.362 0.000 0.814 231 A HN 0.983 nan 8.150 nan 0.000 0.444 232 A N -0.273 122.559 122.820 0.020 0.000 1.929 232 A HA 0.039 4.360 4.320 0.001 0.000 0.216 232 A C 1.855 179.503 177.584 0.107 0.000 1.176 232 A CA 1.390 53.471 52.037 0.074 0.000 0.628 232 A CB -0.368 18.649 19.000 0.029 0.000 0.816 232 A HN 0.382 nan 8.150 nan 0.000 0.444 233 I N 0.273 120.874 120.570 0.051 0.000 2.830 233 I HA -0.109 4.062 4.170 0.001 0.000 0.263 233 I C 2.386 178.518 176.117 0.025 0.000 1.230 233 I CA 1.165 62.486 61.300 0.035 0.000 1.480 233 I CB -1.773 36.230 38.000 0.005 0.000 1.095 233 I HN 0.342 nan 8.210 nan 0.000 0.455 234 G N -1.169 107.648 108.800 0.029 0.000 2.598 234 G HA2 -0.202 3.759 3.960 0.001 0.000 0.215 234 G HA3 -0.202 3.759 3.960 0.001 0.000 0.215 234 G C 1.156 175.933 174.900 -0.205 0.000 1.131 234 G CA -0.058 44.994 45.100 -0.079 0.000 0.785 234 G HN 0.388 nan 8.290 nan 0.000 0.539 235 W N -0.443 120.835 121.300 -0.036 0.000 3.127 235 W HA 0.484 5.144 4.660 0.001 0.000 0.344 235 W C 0.693 177.201 176.519 -0.020 0.000 1.151 235 W CA -0.481 56.848 57.345 -0.026 0.000 1.765 235 W CB 0.492 29.937 29.460 -0.025 0.000 1.085 235 W HN -0.085 nan 8.180 nan 0.000 0.596 236 M N 1.935 121.614 119.600 0.131 0.000 2.435 236 M HA 0.286 4.767 4.480 0.001 0.000 0.344 236 M C -0.873 175.444 176.300 0.027 0.000 1.329 236 M CA -1.572 53.776 55.300 0.079 0.000 1.320 236 M CB -1.657 30.979 32.600 0.061 0.000 1.309 236 M HN -0.121 nan 8.290 nan 0.000 0.451 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 237 P CB 0.000 nan 31.700 nan 0.000 0.726