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_F DATA FIRST_RESID 262 DATA SEQUENCE ATRELDELMA SLS 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 262 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 262 A C 0.000 177.584 177.584 -0.000 0.000 1.274 262 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 262 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 263 T N 0.951 115.505 114.554 -0.000 0.000 3.130 263 T HA 0.107 4.457 4.350 -0.000 0.000 0.288 263 T C 1.595 176.295 174.700 -0.000 0.000 0.936 263 T CA 0.102 62.202 62.100 -0.000 0.000 0.897 263 T CB 0.132 69.000 68.868 -0.000 0.000 1.178 263 T HN 0.566 8.806 8.240 -0.000 0.000 0.543 264 R N 1.605 122.105 120.500 -0.000 0.000 2.127 264 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 264 R C 2.316 178.616 176.300 -0.000 0.000 1.134 264 R CA 1.449 57.549 56.100 -0.000 0.000 0.975 264 R CB -0.042 30.259 30.300 -0.000 0.000 0.865 264 R HN 0.245 8.515 8.270 -0.000 0.000 0.447 265 E N 0.282 120.482 120.200 -0.000 0.000 2.107 265 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 265 E C 1.631 178.231 176.600 -0.000 0.000 0.982 265 E CA 0.778 57.178 56.400 -0.000 0.000 0.809 265 E CB -0.067 29.633 29.700 -0.000 0.000 0.756 265 E HN 0.224 8.584 8.360 -0.000 0.000 0.459 266 L N 0.391 121.614 121.223 -0.000 0.000 2.095 266 L HA -0.017 4.323 4.340 -0.000 0.000 0.204 266 L C 1.448 178.318 176.870 -0.000 0.000 1.080 266 L CA 1.764 56.604 54.840 -0.000 0.000 0.759 266 L CB -0.184 41.874 42.059 -0.000 0.000 0.914 266 L HN 0.034 8.264 8.230 -0.000 0.000 0.439 267 D N -0.703 119.697 120.400 -0.000 0.000 2.363 267 D HA -0.136 4.504 4.640 -0.000 0.000 0.220 267 D C 1.675 177.975 176.300 -0.000 0.000 0.994 267 D CA 0.451 54.451 54.000 -0.000 0.000 0.890 267 D CB 0.499 41.299 40.800 -0.000 0.000 0.906 267 D HN 0.457 8.827 8.370 -0.000 0.000 0.530 268 E N 0.338 120.538 120.200 -0.000 0.000 2.046 268 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 268 E C 2.248 178.848 176.600 -0.000 0.000 0.982 268 E CA 0.540 56.940 56.400 -0.000 0.000 0.800 268 E CB 0.014 29.714 29.700 -0.000 0.000 0.756 268 E HN 0.204 8.564 8.360 -0.000 0.000 0.449 269 L N -0.366 120.857 121.223 -0.000 0.000 2.056 269 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 269 L C 2.437 179.307 176.870 -0.000 0.000 1.078 269 L CA 0.855 55.695 54.840 -0.000 0.000 0.749 269 L CB -0.370 41.689 42.059 -0.000 0.000 0.901 269 L HN 0.246 8.476 8.230 -0.000 0.000 0.433 270 M N 0.036 119.636 119.600 -0.000 0.000 2.159 270 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 270 M C 2.258 178.558 176.300 -0.000 0.000 1.063 270 M CA 1.872 57.172 55.300 -0.000 0.000 1.110 270 M CB -0.505 32.095 32.600 -0.000 0.000 1.374 270 M HN 0.241 8.531 8.290 -0.000 0.000 0.411 271 A N -1.170 121.650 122.820 -0.000 0.000 1.897 271 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 271 A C 2.274 179.858 177.584 -0.000 0.000 1.181 271 A CA 1.946 53.983 52.037 -0.000 0.000 0.620 271 A CB -1.285 17.715 19.000 -0.000 0.000 0.821 271 A HN 0.621 8.771 8.150 -0.000 0.000 0.443 272 S N 0.086 115.786 115.700 -0.000 0.000 2.387 272 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 272 S C 0.866 175.466 174.600 -0.000 0.000 1.035 272 S CA 1.089 59.289 58.200 -0.000 0.000 1.014 272 S CB -1.256 61.944 63.200 -0.000 0.000 0.836 272 S HN 0.869 9.179 8.310 -0.000 0.000 0.466 273 L N 0.158 121.381 121.223 -0.000 0.000 2.334 273 L HA 0.782 5.122 4.340 -0.000 0.000 0.277 273 L C 0.059 176.929 176.870 -0.000 0.000 1.075 273 L CA -0.331 54.510 54.840 -0.000 0.000 0.804 273 L CB 0.775 42.834 42.059 -0.000 0.000 1.174 273 L HN 0.275 8.505 8.230 -0.000 0.000 0.438 274 S N 0.000 115.700 115.700 -0.000 0.000 0.000 274 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 274 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 274 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 274 S HN 0.000 8.310 8.310 -0.000 0.000 0.000