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 3gm1_1_D DATA FIRST_RESID 263 DATA SEQUENCE TRELDELMAS LS 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 263 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 263 T C 0.000 174.700 174.700 -0.000 0.000 1.109 263 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 263 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 264 R N 1.674 122.174 120.500 -0.000 0.000 2.080 264 R HA 0.002 4.342 4.340 -0.000 0.000 0.236 264 R C 2.282 178.582 176.300 -0.000 0.000 1.137 264 R CA 2.206 58.306 56.100 -0.000 0.000 0.943 264 R CB -0.336 29.965 30.300 -0.000 0.000 0.846 264 R HN 0.483 8.753 8.270 -0.000 0.000 0.431 265 E N -0.046 120.154 120.200 -0.000 0.000 2.110 265 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 265 E C 1.635 178.235 176.600 -0.000 0.000 0.988 265 E CA 0.981 57.381 56.400 -0.000 0.000 0.804 265 E CB -0.165 29.535 29.700 -0.000 0.000 0.745 265 E HN 0.200 8.560 8.360 -0.000 0.000 0.458 266 L N 0.522 121.745 121.223 -0.000 0.000 2.068 266 L HA -0.051 4.289 4.340 -0.000 0.000 0.204 266 L C 1.460 178.330 176.870 -0.000 0.000 1.076 266 L CA 1.846 56.686 54.840 -0.000 0.000 0.753 266 L CB -0.294 41.765 42.059 -0.000 0.000 0.910 266 L HN 0.064 8.294 8.230 -0.000 0.000 0.439 267 D N -0.666 119.734 120.400 -0.000 0.000 2.312 267 D HA -0.178 4.462 4.640 -0.000 0.000 0.211 267 D C 1.841 178.141 176.300 -0.000 0.000 0.964 267 D CA 0.711 54.711 54.000 -0.000 0.000 0.877 267 D CB 0.318 41.118 40.800 -0.000 0.000 0.924 267 D HN 0.557 8.927 8.370 -0.000 0.000 0.515 268 E N 0.270 120.470 120.200 -0.000 0.000 2.072 268 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 268 E C 2.219 178.819 176.600 -0.000 0.000 0.982 268 E CA 0.301 56.701 56.400 -0.000 0.000 0.803 268 E CB 0.132 29.832 29.700 -0.000 0.000 0.755 268 E HN 0.187 8.547 8.360 -0.000 0.000 0.453 269 L N 0.267 121.490 121.223 -0.000 0.000 2.141 269 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 269 L C 2.452 179.322 176.870 -0.000 0.000 1.094 269 L CA 0.542 55.382 54.840 -0.000 0.000 0.763 269 L CB -0.222 41.837 42.059 -0.000 0.000 0.908 269 L HN 0.279 8.509 8.230 -0.000 0.000 0.437 270 M N -0.721 118.879 119.600 -0.000 0.000 2.349 270 M HA -0.033 4.447 4.480 -0.000 0.000 0.266 270 M C 2.448 178.748 176.300 -0.000 0.000 1.076 270 M CA 1.300 56.600 55.300 -0.000 0.000 1.126 270 M CB -1.059 31.541 32.600 -0.000 0.000 1.392 270 M HN 0.257 8.547 8.290 -0.000 0.000 0.440 271 A N -0.235 122.585 122.820 -0.000 0.000 2.014 271 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 271 A C 2.419 180.003 177.584 -0.000 0.000 1.163 271 A CA 1.473 53.510 52.037 -0.000 0.000 0.652 271 A CB -0.470 18.530 19.000 -0.000 0.000 0.808 271 A HN 0.427 8.577 8.150 -0.000 0.000 0.449 272 S N 0.153 115.853 115.700 -0.000 0.000 2.380 272 S HA -0.034 4.436 4.470 -0.000 0.000 0.217 272 S C 1.001 175.601 174.600 -0.000 0.000 1.036 272 S CA 1.364 59.563 58.200 -0.000 0.000 1.050 272 S CB -0.863 62.337 63.200 -0.000 0.000 1.016 272 S HN 0.590 8.900 8.310 -0.000 0.000 0.419 273 L N 0.608 121.831 121.223 -0.000 0.000 2.464 273 L HA 0.639 4.979 4.340 -0.000 0.000 0.224 273 L C 0.730 177.600 176.870 -0.000 0.000 1.219 273 L CA -0.483 54.357 54.840 -0.000 0.000 0.831 273 L CB -1.074 40.986 42.059 -0.000 0.000 1.284 273 L HN 0.378 8.608 8.230 -0.000 0.000 0.522 274 S N 0.000 115.700 115.700 -0.000 0.000 2.498 274 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 274 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 274 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 274 S HN 0.000 8.310 8.310 -0.000 0.000 0.517