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 2ihs_1_C DATA FIRST_RESID 184 DATA SEQUENCE DINNNNNIVE DVERK 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 184 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 184 D C 0.000 176.300 176.300 -0.000 0.000 2.045 184 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 184 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 185 I N -0.275 120.295 120.570 -0.000 0.000 2.194 185 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 185 I C 0.465 176.582 176.117 -0.000 0.000 1.093 185 I CA 1.369 62.669 61.300 -0.000 0.000 1.355 185 I CB -0.146 37.854 38.000 -0.000 0.000 1.046 185 I HN 0.249 8.459 8.210 -0.000 0.000 0.413 186 N N 1.812 120.512 118.700 -0.000 0.000 2.327 186 N HA -0.027 4.713 4.740 -0.000 0.000 0.231 186 N C 0.168 175.678 175.510 -0.000 0.000 1.130 186 N CA 0.184 53.234 53.050 -0.000 0.000 0.845 186 N CB -0.170 38.317 38.487 -0.000 0.000 1.073 186 N HN 0.344 8.724 8.380 -0.000 0.000 0.496 187 N N 0.557 119.257 118.700 -0.000 0.000 2.741 187 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 187 N C -1.094 174.416 175.510 -0.000 0.000 1.115 187 N CA 0.560 53.610 53.050 -0.000 0.000 0.724 187 N CB -0.958 37.529 38.487 -0.000 0.000 1.090 187 N HN 0.286 8.666 8.380 -0.000 0.000 0.558 188 N N 0.038 118.738 118.700 -0.000 0.000 2.485 188 N HA 0.527 5.267 4.740 -0.000 0.000 0.280 188 N C -0.433 175.077 175.510 -0.000 0.000 1.205 188 N CA -0.296 52.754 53.050 -0.000 0.000 0.959 188 N CB 0.994 39.480 38.487 -0.000 0.000 1.206 188 N HN 0.551 8.931 8.380 -0.000 0.000 0.545 189 N N -1.453 117.247 118.700 -0.000 0.000 2.331 189 N HA 0.276 5.016 4.740 -0.000 0.000 0.280 189 N C -0.455 175.055 175.510 -0.000 0.000 1.155 189 N CA -0.711 52.339 53.050 -0.000 0.000 0.822 189 N CB 0.705 39.192 38.487 -0.000 0.000 1.619 189 N HN 0.194 8.574 8.380 -0.000 0.000 0.476 190 N N 0.701 119.401 118.700 -0.000 0.000 2.573 190 N HA 0.025 4.765 4.740 -0.000 0.000 0.187 190 N C 0.799 176.309 175.510 -0.000 0.000 1.107 190 N CA 0.587 53.637 53.050 -0.000 0.000 0.918 190 N CB 0.054 38.541 38.487 -0.000 0.000 0.966 190 N HN 0.640 9.020 8.380 -0.000 0.000 0.448 191 I N 0.555 121.125 120.570 -0.000 0.000 2.761 191 I HA -0.074 4.096 4.170 -0.000 0.000 0.261 191 I C 0.460 176.577 176.117 -0.000 0.000 1.198 191 I CA 0.307 61.608 61.300 -0.000 0.000 1.482 191 I CB -0.009 37.991 38.000 -0.000 0.000 1.100 191 I HN -0.193 8.017 8.210 -0.000 0.000 0.445 192 V N 1.914 121.828 119.914 -0.000 0.000 2.637 192 V HA 0.002 4.122 4.120 -0.000 0.000 0.296 192 V C 0.333 176.427 176.094 -0.000 0.000 1.046 192 V CA -0.288 62.012 62.300 -0.000 0.000 1.066 192 V CB 1.040 32.863 31.823 -0.000 0.000 0.968 192 V HN 0.202 8.392 8.190 -0.000 0.000 0.483 193 E N 3.169 123.369 120.200 -0.000 0.000 2.289 193 E HA 0.110 4.460 4.350 -0.000 0.000 0.278 193 E C -0.415 176.185 176.600 -0.000 0.000 1.032 193 E CA -0.287 56.113 56.400 -0.000 0.000 0.854 193 E CB 0.847 30.547 29.700 -0.000 0.000 1.046 193 E HN 0.636 8.995 8.360 -0.000 0.000 0.409 194 D N 4.578 124.978 120.400 -0.000 0.000 2.494 194 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 194 D C 0.439 176.739 176.300 -0.000 0.000 1.153 194 D CA -0.263 53.737 54.000 -0.000 0.000 0.954 194 D CB 0.378 41.178 40.800 -0.000 0.000 1.034 194 D HN 0.314 8.684 8.370 -0.000 0.000 0.518 195 V N 2.914 122.828 119.914 -0.000 0.000 2.568 195 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 195 V C 2.241 178.335 176.094 -0.000 0.000 1.072 195 V CA 1.485 63.785 62.300 -0.000 0.000 1.084 195 V CB -0.441 31.382 31.823 -0.000 0.000 0.676 195 V HN 0.426 8.616 8.190 -0.000 0.000 0.469 196 E N 0.664 120.864 120.200 -0.000 0.000 2.208 196 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 196 E C 2.315 178.915 176.600 -0.000 0.000 0.988 196 E CA 0.815 57.215 56.400 -0.000 0.000 0.828 196 E CB -0.252 29.448 29.700 -0.000 0.000 0.763 196 E HN 0.362 8.722 8.360 -0.000 0.000 0.478 197 R N 0.852 121.352 120.500 -0.000 0.000 2.119 197 R HA 0.041 4.381 4.340 -0.000 0.000 0.222 197 R C 0.195 176.495 176.300 -0.000 0.000 1.088 197 R CA 0.813 56.913 56.100 -0.000 0.000 0.984 197 R CB 0.041 30.341 30.300 -0.000 0.000 0.884 197 R HN 0.066 8.336 8.270 -0.000 0.000 0.447 198 K N 0.000 120.400 120.400 -0.000 0.000 0.000 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 198 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 198 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 198 K HN 0.000 8.250 8.250 -0.000 0.000 0.000