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 1ej4_1_B DATA FIRST_RESID 51 DATA SEQUENCE RIIYDRKFLM ECRN 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 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R C 0.000 176.238 176.300 -0.103 0.000 0.893 51 R CA 0.000 56.064 56.100 -0.061 0.000 0.921 51 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 52 I N 5.913 126.410 120.570 -0.122 0.000 2.291 52 I HA 0.296 4.463 4.170 -0.005 0.000 0.290 52 I C -0.079 175.850 176.117 -0.313 0.000 1.050 52 I CA -0.477 60.679 61.300 -0.239 0.000 1.245 52 I CB 0.550 38.434 38.000 -0.193 0.000 1.405 52 I HN 0.444 nan 8.210 nan 0.000 0.478 53 I N 7.591 127.928 120.570 -0.389 0.000 2.562 53 I HA 0.431 4.598 4.170 -0.005 0.000 0.301 53 I C -0.611 175.237 176.117 -0.448 0.000 1.003 53 I CA -0.533 60.593 61.300 -0.291 0.000 1.127 53 I CB 1.543 39.456 38.000 -0.144 0.000 1.304 53 I HN 0.255 nan 8.210 nan 0.000 0.446 54 Y N 2.233 122.567 120.300 0.056 0.000 2.457 54 Y HA 0.345 4.893 4.550 -0.003 0.000 0.343 54 Y C -0.134 175.832 175.900 0.109 0.000 0.994 54 Y CA -1.118 57.052 58.100 0.117 0.000 1.031 54 Y CB 1.784 40.366 38.460 0.203 0.000 1.246 54 Y HN 0.453 nan 8.280 nan 0.000 0.449 55 D N 1.295 121.889 120.400 0.323 0.000 2.362 55 D HA 0.034 4.671 4.640 -0.005 0.000 0.242 55 D C 1.153 177.569 176.300 0.195 0.000 1.132 55 D CA 0.131 54.258 54.000 0.211 0.000 0.907 55 D CB 1.263 42.186 40.800 0.205 0.000 1.195 55 D HN 0.617 nan 8.370 nan 0.000 0.429 56 R N 2.737 123.309 120.500 0.120 0.000 2.070 56 R HA -0.189 4.149 4.340 -0.005 0.000 0.233 56 R C 2.158 178.501 176.300 0.072 0.000 1.137 56 R CA 3.042 59.189 56.100 0.079 0.000 0.945 56 R CB -0.863 29.470 30.300 0.054 0.000 0.845 56 R HN 0.402 nan 8.270 nan 0.000 0.430 57 K N -0.031 120.422 120.400 0.089 0.000 2.026 57 K HA -0.138 4.179 4.320 -0.005 0.000 0.208 57 K C 2.173 178.831 176.600 0.098 0.000 1.048 57 K CA 1.668 58.003 56.287 0.080 0.000 0.929 57 K CB -1.377 31.176 32.500 0.089 0.000 0.713 57 K HN 0.368 nan 8.250 nan 0.000 0.439 58 F N 1.206 121.171 119.950 0.026 0.000 2.134 58 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 58 F C 2.063 177.842 175.800 -0.035 0.000 1.097 58 F CA 1.218 59.228 58.000 0.017 0.000 1.264 58 F CB -0.190 38.855 39.000 0.074 0.000 1.001 58 F HN 0.100 nan 8.300 nan 0.000 0.479 59 L N -0.650 120.527 121.223 -0.076 0.000 2.042 59 L HA -0.290 4.047 4.340 -0.005 0.000 0.210 59 L C 2.517 179.247 176.870 -0.232 0.000 1.076 59 L CA 1.077 55.789 54.840 -0.212 0.000 0.749 59 L CB -0.639 41.390 42.059 -0.051 0.000 0.893 59 L HN 0.183 nan 8.230 nan 0.000 0.432 60 M N -0.751 118.766 119.600 -0.139 0.000 2.175 60 M HA -0.166 4.311 4.480 -0.005 0.000 0.264 60 M C 2.138 178.342 176.300 -0.160 0.000 1.063 60 M CA 1.552 56.782 55.300 -0.115 0.000 1.119 60 M CB -0.908 31.659 32.600 -0.056 0.000 1.377 60 M HN 0.290 nan 8.290 nan 0.000 0.415 61 E N -0.583 119.487 120.200 -0.216 0.000 2.150 61 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 61 E C 1.987 178.402 176.600 -0.308 0.000 0.985 61 E CA 1.064 57.327 56.400 -0.228 0.000 0.814 61 E CB -0.165 29.402 29.700 -0.220 0.000 0.752 61 E HN 0.492 nan 8.360 nan 0.000 0.466 62 C N 1.396 120.416 119.300 -0.468 0.000 2.466 62 C HA -0.026 4.431 4.460 -0.005 0.000 0.283 62 C C 2.264 177.113 174.990 -0.236 0.000 1.472 62 C CA 0.261 59.029 59.018 -0.415 0.000 1.765 62 C CB -1.284 26.129 27.740 -0.545 0.000 1.724 62 C HN 0.378 nan 8.230 nan 0.000 0.560 63 R N 0.885 121.275 120.500 -0.184 0.000 2.323 63 R HA 0.104 4.441 4.340 -0.005 0.000 0.198 63 R C 0.207 176.448 176.300 -0.097 0.000 0.988 63 R CA 0.697 56.724 56.100 -0.122 0.000 1.041 63 R CB -0.225 30.017 30.300 -0.097 0.000 0.926 63 R HN 0.495 nan 8.270 nan 0.000 0.476 64 N N 0.000 118.636 118.700 -0.107 0.000 1.763 64 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 64 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 64 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667