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 1n0c_1_A DATA FIRST_RESID 2 DATA SEQUENCE cHWEGNKLVc 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 c HA 0.000 4.638 4.570 0.113 0.000 0.325 2 c C 0.000 174.168 174.090 0.129 0.000 1.270 2 c CA 0.000 56.366 56.329 0.062 0.000 1.963 2 c CB 0.000 42.474 42.510 -0.060 0.000 2.134 3 H N -2.118 116.873 119.070 -0.131 0.000 2.928 3 H HA 0.378 4.965 4.556 0.053 0.000 0.371 3 H C -2.403 172.828 175.328 -0.161 0.000 1.186 3 H CA -2.042 53.974 56.048 -0.053 0.000 1.134 3 H CB 1.947 31.710 29.762 0.001 0.000 1.824 3 H HN 1.005 9.145 8.280 -0.054 0.108 0.554 4 W N 0.501 121.822 121.300 0.035 0.000 2.294 4 W HA 0.474 5.272 4.660 -0.072 -0.180 0.314 4 W C 0.133 176.637 176.519 -0.025 0.000 1.044 4 W CA -1.084 56.245 57.345 -0.026 0.000 1.284 4 W CB 1.668 31.130 29.460 0.003 0.000 1.231 4 W HN 0.402 8.818 8.180 0.393 0.000 0.419 5 E N 4.853 125.110 120.200 0.094 0.000 2.149 5 E HA 0.246 4.655 4.350 0.098 0.000 0.255 5 E C 0.642 177.289 176.600 0.079 0.000 0.888 5 E CA -1.423 55.009 56.400 0.053 0.000 0.742 5 E CB 0.135 29.797 29.700 -0.063 0.000 1.164 5 E HN 0.608 8.968 8.360 0.001 0.000 0.422 6 G N 9.259 118.118 108.800 0.097 0.000 5.260 6 G HA2 -0.467 3.533 3.960 0.067 0.000 0.276 6 G HA3 -0.467 3.528 3.960 0.057 0.000 0.276 6 G C 0.208 175.168 174.900 0.100 0.000 1.357 6 G CA 2.129 47.276 45.100 0.078 0.000 1.008 6 G HN 0.511 8.864 8.290 0.106 0.000 0.777 7 N N 1.681 120.450 118.700 0.114 0.000 2.082 7 N HA 0.094 4.919 4.740 0.142 0.000 0.228 7 N C -0.946 174.687 175.510 0.205 0.000 1.341 7 N CA 0.009 53.140 53.050 0.135 0.000 0.873 7 N CB 2.173 40.706 38.487 0.076 0.000 1.137 7 N HN 0.428 8.806 8.380 0.089 0.055 0.505 8 K N -1.144 119.362 120.400 0.177 0.000 2.495 8 K HA 0.273 4.673 4.320 0.133 0.000 0.268 8 K C -2.531 173.887 176.600 -0.303 0.000 1.008 8 K CA -1.180 55.124 56.287 0.027 0.000 0.882 8 K CB 2.394 34.861 32.500 -0.054 0.000 1.443 8 K HN -0.382 7.843 8.250 0.135 0.105 0.447 9 L N 1.589 122.368 121.223 -0.740 0.000 2.260 9 L HA 0.426 4.079 4.340 -1.394 -0.149 0.289 9 L C -0.954 175.561 176.870 -0.591 0.000 1.057 9 L CA -0.688 53.507 54.840 -1.075 0.000 0.811 9 L CB 0.703 42.058 42.059 -1.173 0.000 1.184 9 L HN 0.180 8.100 8.230 -0.516 0.000 0.429 10 V N 8.944 128.495 119.914 -0.604 0.000 2.483 10 V HA 0.239 4.161 4.120 -0.329 0.000 0.295 10 V C -1.359 174.536 176.094 -0.331 0.000 1.035 10 V CA -0.815 61.194 62.300 -0.485 0.000 0.896 10 V CB 2.398 33.803 31.823 -0.697 0.000 0.986 10 V HN 1.062 8.813 8.190 -0.732 0.000 0.447 11 c N 0.000 118.511 118.600 -0.149 0.000 2.653 11 c HA 0.000 4.586 4.570 0.026 0.000 0.325 11 c CA 0.000 56.308 56.329 -0.035 0.000 1.963 11 c CB 0.000 42.470 42.510 -0.067 0.000 2.134 11 c HN 0.000 8.142 8.230 -0.146 0.000 0.568