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 1ow7_1_E DATA FIRST_RESID 2 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 2 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 R N 1.404 121.904 120.500 -0.000 0.000 2.153 3 R HA 0.112 4.452 4.340 -0.000 0.000 0.218 3 R C 1.821 178.121 176.300 -0.000 0.000 1.072 3 R CA 1.211 57.311 56.100 -0.000 0.000 0.990 3 R CB 0.163 30.463 30.300 -0.000 0.000 0.889 3 R HN 0.450 8.720 8.270 -0.000 0.000 0.452 4 E N 0.032 120.232 120.200 -0.000 0.000 2.230 4 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 4 E C 1.687 178.287 176.600 -0.000 0.000 0.987 4 E CA 0.369 56.769 56.400 -0.000 0.000 0.841 4 E CB 0.119 29.819 29.700 -0.000 0.000 0.783 4 E HN 0.136 8.496 8.360 -0.000 0.000 0.481 5 L N 1.544 122.767 121.223 -0.000 0.000 2.156 5 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 5 L C 1.401 178.271 176.870 -0.000 0.000 1.095 5 L CA 1.726 56.566 54.840 -0.000 0.000 0.770 5 L CB 0.021 42.080 42.059 -0.000 0.000 0.914 5 L HN -0.104 8.126 8.230 -0.000 0.000 0.439 6 D N -0.581 119.819 120.400 -0.000 0.000 2.347 6 D HA -0.089 4.551 4.640 -0.000 0.000 0.213 6 D C 1.777 178.077 176.300 -0.000 0.000 0.985 6 D CA 0.409 54.410 54.000 -0.000 0.000 0.879 6 D CB 0.222 41.022 40.800 -0.000 0.000 0.919 6 D HN 0.493 8.863 8.370 -0.000 0.000 0.526 7 E N 0.415 120.615 120.200 -0.000 0.000 2.152 7 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 7 E C 2.320 178.920 176.600 -0.000 0.000 0.983 7 E CA 0.273 56.673 56.400 -0.000 0.000 0.818 7 E CB 0.181 29.881 29.700 -0.000 0.000 0.758 7 E HN 0.370 8.730 8.360 -0.000 0.000 0.467 8 L N 0.113 121.336 121.223 -0.000 0.000 2.068 8 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 8 L C 2.428 179.298 176.870 -0.000 0.000 1.076 8 L CA 0.599 55.439 54.840 -0.000 0.000 0.753 8 L CB -0.323 41.736 42.059 -0.000 0.000 0.910 8 L HN 0.099 8.329 8.230 -0.000 0.000 0.439 9 M N -0.265 119.335 119.600 -0.000 0.000 2.374 9 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 9 M C 2.210 178.510 176.300 -0.000 0.000 1.067 9 M CA 1.263 56.563 55.300 -0.000 0.000 1.103 9 M CB -1.257 31.343 32.600 -0.000 0.000 1.402 9 M HN 0.261 8.551 8.290 -0.000 0.000 0.444 10 A N -1.334 121.486 122.820 -0.000 0.000 2.178 10 A HA 0.091 4.411 4.320 -0.000 0.000 0.211 10 A C 2.314 179.898 177.584 -0.000 0.000 1.157 10 A CA 0.731 52.768 52.037 -0.000 0.000 0.780 10 A CB -0.316 18.684 19.000 -0.000 0.000 0.828 10 A HN 0.389 8.539 8.150 -0.000 0.000 0.476 11 S N -0.171 115.529 115.700 -0.000 0.000 2.461 11 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 11 S C 1.348 175.948 174.600 -0.000 0.000 1.005 11 S CA 0.688 58.888 58.200 -0.000 0.000 0.942 11 S CB -0.190 63.010 63.200 -0.000 0.000 0.776 11 S HN 0.545 8.855 8.310 -0.000 0.000 0.514 12 L N 0.932 122.155 121.223 -0.000 0.000 2.607 12 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 12 L C 0.439 177.309 176.870 -0.000 0.000 1.123 12 L CA -0.210 54.630 54.840 -0.000 0.000 0.890 12 L CB -0.362 41.697 42.059 -0.000 0.000 1.103 12 L HN 0.102 8.332 8.230 -0.000 0.000 0.468 13 S N 0.000 115.700 115.700 -0.000 0.000 2.498 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 13 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 13 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 13 S HN 0.000 8.310 8.310 -0.000 0.000 0.517