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 3c01_1_A DATA FIRST_RESID 239 DATA SEQUENCE EILSEQVKSD IENSRLIVAN 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 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E C 0.000 176.600 176.600 -0.000 0.000 1.382 239 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 239 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 240 I N -0.203 120.367 120.570 -0.000 0.000 4.070 240 I HA 0.335 4.505 4.170 -0.000 0.000 0.328 240 I C -0.525 175.592 176.117 -0.000 0.000 1.298 240 I CA 0.045 61.345 61.300 -0.000 0.000 1.173 240 I CB 0.522 38.522 38.000 -0.000 0.000 1.051 240 I HN 0.408 8.618 8.210 -0.000 0.000 0.409 241 L N 0.557 121.780 121.223 -0.000 0.000 2.313 241 L HA 0.414 4.754 4.340 -0.000 0.000 0.283 241 L C 0.511 177.381 176.870 -0.000 0.000 1.013 241 L CA -0.644 54.196 54.840 -0.000 0.000 0.816 241 L CB 1.492 43.551 42.059 -0.000 0.000 1.236 241 L HN 0.103 8.333 8.230 -0.000 0.000 0.419 242 S N 1.166 116.866 115.700 -0.000 0.000 2.624 242 S HA 0.154 4.624 4.470 -0.000 0.000 0.263 242 S C 0.846 175.446 174.600 -0.000 0.000 1.287 242 S CA -0.551 57.649 58.200 -0.000 0.000 0.990 242 S CB 1.300 64.500 63.200 -0.000 0.000 0.950 242 S HN 0.702 9.012 8.310 -0.000 0.000 0.561 243 E N 0.054 120.254 120.200 -0.000 0.000 2.118 243 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 243 E C 2.054 178.654 176.600 -0.000 0.000 0.992 243 E CA 1.536 57.936 56.400 -0.000 0.000 0.804 243 E CB -0.197 29.503 29.700 -0.000 0.000 0.741 243 E HN 0.755 9.115 8.360 -0.000 0.000 0.458 244 Q N 0.640 120.440 119.800 -0.000 0.000 2.030 244 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 244 Q C 2.063 178.063 176.000 -0.000 0.000 0.986 244 Q CA 1.777 57.580 55.803 -0.000 0.000 0.843 244 Q CB -0.270 28.468 28.738 -0.000 0.000 0.904 244 Q HN 0.131 8.401 8.270 -0.000 0.000 0.420 245 V N 0.540 120.454 119.914 -0.000 0.000 2.427 245 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 245 V C 2.170 178.264 176.094 -0.000 0.000 1.051 245 V CA 2.002 64.302 62.300 -0.000 0.000 1.048 245 V CB -0.546 31.277 31.823 -0.000 0.000 0.666 245 V HN 0.343 8.533 8.190 -0.000 0.000 0.456 246 K N 0.258 120.658 120.400 -0.000 0.000 2.044 246 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 246 K C 2.545 179.145 176.600 -0.000 0.000 1.049 246 K CA 1.879 58.166 56.287 -0.000 0.000 0.927 246 K CB -0.441 32.059 32.500 -0.000 0.000 0.713 246 K HN 0.415 8.665 8.250 -0.000 0.000 0.443 247 S N 1.006 116.706 115.700 -0.000 0.000 2.368 247 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 247 S C 1.455 176.055 174.600 -0.000 0.000 1.030 247 S CA 1.655 59.855 58.200 -0.000 0.000 0.999 247 S CB -0.285 62.915 63.200 -0.000 0.000 0.844 247 S HN 0.196 8.506 8.310 -0.000 0.000 0.459 248 D N 1.183 121.583 120.400 -0.000 0.000 2.117 248 D HA -0.046 4.594 4.640 -0.000 0.000 0.197 248 D C 1.885 178.185 176.300 -0.000 0.000 0.987 248 D CA 1.148 55.148 54.000 -0.000 0.000 0.829 248 D CB -0.407 40.393 40.800 -0.000 0.000 0.961 248 D HN 0.478 8.848 8.370 -0.000 0.000 0.460 249 I N 1.045 121.615 120.570 -0.000 0.000 2.179 249 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 249 I C 2.220 178.337 176.117 -0.000 0.000 1.088 249 I CA 1.136 62.436 61.300 -0.000 0.000 1.357 249 I CB -0.227 37.773 38.000 -0.000 0.000 1.051 249 I HN -0.057 8.153 8.210 -0.000 0.000 0.409 250 E N 0.645 120.845 120.200 -0.000 0.000 2.160 250 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 250 E C 1.376 177.976 176.600 -0.000 0.000 0.991 250 E CA 0.924 57.324 56.400 -0.000 0.000 0.810 250 E CB -0.107 29.593 29.700 -0.000 0.000 0.742 250 E HN 0.459 8.819 8.360 -0.000 0.000 0.466 251 N N 0.302 119.002 118.700 -0.000 0.000 2.322 251 N HA 0.050 4.790 4.740 -0.000 0.000 0.194 251 N C -0.433 175.077 175.510 -0.000 0.000 1.126 251 N CA 0.095 53.145 53.050 -0.000 0.000 0.845 251 N CB 0.679 39.166 38.487 -0.000 0.000 0.976 251 N HN -0.063 8.317 8.380 -0.000 0.000 0.475 252 S N 0.307 116.007 115.700 -0.000 0.000 2.610 252 S HA 0.288 4.758 4.470 -0.000 0.000 0.273 252 S C 1.310 175.910 174.600 -0.000 0.000 1.274 252 S CA -0.604 57.596 58.200 -0.000 0.000 1.023 252 S CB 2.485 65.686 63.200 -0.000 0.000 0.962 252 S HN 0.110 8.420 8.310 -0.000 0.000 0.523 253 R N 0.574 121.074 120.500 -0.000 0.000 2.062 253 R HA 0.152 4.492 4.340 -0.000 0.000 0.229 253 R C 0.535 176.835 176.300 -0.000 0.000 1.128 253 R CA 1.049 57.150 56.100 -0.000 0.000 0.960 253 R CB -0.678 29.622 30.300 -0.000 0.000 0.855 253 R HN 0.717 8.987 8.270 -0.000 0.000 0.432 254 L N -2.164 119.059 121.223 -0.000 0.000 2.479 254 L HA 0.520 4.860 4.340 -0.000 0.000 0.255 254 L C -1.044 175.826 176.870 -0.000 0.000 1.026 254 L CA -0.881 53.959 54.840 -0.000 0.000 0.842 254 L CB 1.748 43.807 42.059 -0.000 0.000 1.444 254 L HN -0.285 7.945 8.230 -0.000 0.000 0.409 255 I N 2.495 123.065 120.570 -0.000 0.000 2.378 255 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 255 I C 0.117 176.234 176.117 -0.000 0.000 0.992 255 I CA -0.764 60.536 61.300 -0.000 0.000 1.154 255 I CB 1.738 39.738 38.000 -0.000 0.000 1.315 255 I HN 0.334 8.544 8.210 -0.000 0.000 0.448 256 V N 5.768 125.682 119.914 -0.000 0.000 2.407 256 V HA 0.758 4.878 4.120 -0.000 0.000 0.278 256 V C 0.476 176.570 176.094 -0.000 0.000 1.037 256 V CA -0.396 61.904 62.300 -0.000 0.000 0.900 256 V CB 1.295 33.117 31.823 -0.000 0.000 0.983 256 V HN 0.925 9.115 8.190 -0.000 0.000 0.459 257 A N 4.617 127.437 122.820 -0.000 0.000 2.479 257 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 257 A C -0.408 177.176 177.584 -0.000 0.000 1.121 257 A CA -0.841 51.196 52.037 -0.000 0.000 0.743 257 A CB 1.601 20.601 19.000 -0.000 0.000 1.323 257 A HN 0.816 8.966 8.150 -0.000 0.000 0.415 258 N N 0.000 118.700 118.700 -0.000 0.000 0.000 258 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 258 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 258 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 258 N HN 0.000 8.380 8.380 -0.000 0.000 0.000