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 2ce8_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MFSIDNILA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.195 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 F N 0.689 120.639 119.950 -0.000 0.000 2.579 2 F HA 0.829 5.356 4.527 -0.000 0.000 0.325 2 F C -0.712 175.088 175.800 -0.000 0.000 1.162 2 F CA -1.790 56.209 58.000 -0.000 0.000 0.946 2 F CB 0.613 39.613 39.000 -0.000 0.000 1.211 2 F HN 0.486 nan 8.300 nan 0.000 0.447 3 S N 3.573 119.299 115.700 0.043 0.000 2.652 3 S HA 0.504 4.973 4.470 -0.001 0.000 0.270 3 S C 1.331 175.837 174.600 -0.158 0.000 1.243 3 S CA -0.682 57.469 58.200 -0.082 0.000 0.999 3 S CB 0.659 63.844 63.200 -0.024 0.000 0.973 3 S HN 0.558 nan 8.310 nan 0.000 0.544 4 I N 2.069 122.536 120.570 -0.173 0.000 2.208 4 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 4 I C 1.997 178.063 176.117 -0.085 0.000 1.097 4 I CA 1.448 62.654 61.300 -0.157 0.000 1.363 4 I CB -1.439 36.484 38.000 -0.128 0.000 1.051 4 I HN 0.700 nan 8.210 nan 0.000 0.413 5 D N 0.797 121.164 120.400 -0.055 0.000 2.221 5 D HA -0.178 4.461 4.640 -0.001 0.000 0.204 5 D C 1.850 178.142 176.300 -0.014 0.000 0.982 5 D CA 1.113 55.096 54.000 -0.029 0.000 0.857 5 D CB -0.267 40.521 40.800 -0.019 0.000 0.934 5 D HN 0.543 nan 8.370 nan 0.000 0.475 6 N N 0.163 118.859 118.700 -0.007 0.000 2.171 6 N HA -0.029 4.711 4.740 -0.001 0.000 0.184 6 N C 1.984 177.510 175.510 0.026 0.000 1.021 6 N CA 0.408 53.471 53.050 0.022 0.000 0.854 6 N CB 0.058 38.581 38.487 0.059 0.000 0.994 6 N HN 0.129 nan 8.380 nan 0.000 0.426 7 I N 0.230 120.803 120.570 0.006 0.000 2.567 7 I HA -0.196 3.973 4.170 -0.001 0.000 0.257 7 I C 1.605 177.724 176.117 0.003 0.000 1.184 7 I CA 0.762 62.069 61.300 0.011 0.000 1.451 7 I CB 0.130 38.098 38.000 -0.054 0.000 1.089 7 I HN 0.193 nan 8.210 nan 0.000 0.441 8 L N -0.549 120.669 121.223 -0.008 0.000 2.453 8 L HA 0.417 4.756 4.340 -0.001 0.000 0.190 8 L C 0.928 177.797 176.870 -0.002 0.000 1.093 8 L CA 0.730 55.564 54.840 -0.010 0.000 0.834 8 L CB -0.079 41.968 42.059 -0.021 0.000 1.090 8 L HN 0.073 nan 8.230 nan 0.000 0.489 9 A N 0.000 122.819 122.820 -0.001 0.000 2.254 9 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 9 A CA 0.000 52.038 52.037 0.002 0.000 0.836 9 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 9 A HN 0.000 nan 8.150 nan 0.000 0.486