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 1d8d_1_P DATA FIRST_RESID 1 DATA SEQUENCE KKKSKTKCVI M 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 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 K N 1.966 122.366 120.400 -0.000 0.000 2.107 2 K HA 0.145 4.465 4.320 -0.000 0.000 0.251 2 K C -0.423 176.177 176.600 -0.000 0.000 1.012 2 K CA -0.453 55.834 56.287 -0.000 0.000 0.920 2 K CB 0.828 33.328 32.500 -0.000 0.000 1.033 2 K HN 0.449 8.699 8.250 -0.000 0.000 0.478 3 K N 0.994 121.394 120.400 -0.000 0.000 2.451 3 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 3 K C -0.460 176.140 176.600 -0.000 0.000 1.020 3 K CA 0.500 56.787 56.287 -0.000 0.000 1.008 3 K CB 0.654 33.154 32.500 -0.000 0.000 0.917 3 K HN 0.389 8.639 8.250 -0.000 0.000 0.478 4 S N 3.805 119.505 115.700 -0.000 0.000 2.531 4 S HA 0.088 4.558 4.470 -0.000 0.000 0.279 4 S C 0.618 175.218 174.600 -0.000 0.000 1.305 4 S CA -0.556 57.644 58.200 -0.000 0.000 1.058 4 S CB 0.359 63.559 63.200 -0.000 0.000 0.899 4 S HN 0.598 8.908 8.310 -0.000 0.000 0.493 5 K N 2.756 123.156 120.400 -0.000 0.000 2.280 5 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 5 K C 1.918 178.518 176.600 -0.000 0.000 1.047 5 K CA 1.469 57.757 56.287 -0.000 0.000 0.942 5 K CB -0.951 31.549 32.500 -0.000 0.000 0.739 5 K HN 0.858 9.108 8.250 -0.000 0.000 0.457 6 T N -1.686 112.868 114.554 -0.000 0.000 3.169 6 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 6 T C 0.619 175.319 174.700 -0.000 0.000 1.111 6 T CA -0.065 62.035 62.100 -0.000 0.000 1.010 6 T CB 0.171 69.038 68.868 -0.000 0.000 0.984 6 T HN -0.023 8.217 8.240 -0.000 0.000 0.537 7 K N 0.033 120.433 120.400 -0.000 0.000 2.185 7 K HA 0.601 4.921 4.320 -0.000 0.000 0.240 7 K C -0.464 176.136 176.600 -0.000 0.000 0.983 7 K CA -0.952 55.335 56.287 -0.000 0.000 0.873 7 K CB 1.468 33.968 32.500 -0.000 0.000 1.118 7 K HN 0.103 8.353 8.250 -0.000 0.000 0.441 8 C N 1.176 120.476 119.300 -0.000 0.000 2.520 8 C HA 0.480 4.940 4.460 -0.000 0.000 0.376 8 C C -0.020 174.970 174.990 -0.000 0.000 1.268 8 C CA -0.640 58.378 59.018 -0.000 0.000 2.414 8 C CB 0.366 28.106 27.740 -0.000 0.000 2.521 8 C HN 0.392 8.622 8.230 -0.000 0.000 0.618 9 V N 3.348 123.262 119.914 -0.000 0.000 2.638 9 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 9 V C 0.301 176.395 176.094 -0.000 0.000 1.052 9 V CA -0.221 62.079 62.300 -0.000 0.000 0.885 9 V CB 1.556 33.380 31.823 -0.000 0.000 0.999 9 V HN 0.866 9.056 8.190 -0.000 0.000 0.424 10 I N 1.762 122.332 120.570 -0.000 0.000 4.338 10 I HA 0.574 4.744 4.170 -0.000 0.000 0.329 10 I C 0.106 176.223 176.117 -0.000 0.000 1.378 10 I CA 0.001 61.301 61.300 -0.000 0.000 1.170 10 I CB 0.552 38.552 38.000 -0.000 0.000 1.206 10 I HN 0.678 8.888 8.210 -0.000 0.000 0.432 11 M N 0.000 119.600 119.600 -0.000 0.000 0.000 11 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 11 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 11 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 11 M HN 0.000 8.290 8.290 -0.000 0.000 0.000