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 3hyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE LVEALYL 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 L HA 0.000 4.344 4.340 0.007 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.843 54.840 0.005 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 V N 4.395 124.314 119.914 0.008 0.000 2.638 2 V HA 0.308 4.429 4.120 0.001 0.000 0.306 2 V C -1.509 174.588 176.094 0.005 0.000 1.052 2 V CA -0.313 61.991 62.300 0.008 0.000 0.885 2 V CB 1.723 33.559 31.823 0.021 0.000 0.999 2 V HN 0.167 8.363 8.190 0.011 0.000 0.424 3 E N 7.697 127.891 120.200 -0.010 0.000 2.155 3 E HA 0.185 4.531 4.350 -0.006 0.000 0.264 3 E C -1.457 175.111 176.600 -0.052 0.000 0.886 3 E CA -0.418 55.971 56.400 -0.019 0.000 0.752 3 E CB 1.066 30.753 29.700 -0.021 0.000 1.133 3 E HN 0.182 8.532 8.360 -0.017 0.000 0.414 4 A N 4.038 126.822 122.820 -0.060 0.000 2.393 4 A HA 0.337 4.511 4.320 -0.245 0.000 0.306 4 A C -1.508 175.947 177.584 -0.214 0.000 1.050 4 A CA -0.157 51.767 52.037 -0.189 0.000 0.724 4 A CB 1.276 20.183 19.000 -0.155 0.000 1.248 4 A HN 0.347 8.485 8.150 -0.020 0.000 0.424 5 L N 1.562 122.549 121.223 -0.394 0.000 2.439 5 L HA 0.281 4.576 4.340 -0.074 0.000 0.270 5 L C -1.656 174.997 176.870 -0.361 0.000 0.972 5 L CA -0.528 54.176 54.840 -0.228 0.000 0.836 5 L CB 1.746 43.735 42.059 -0.117 0.000 1.255 5 L HN -0.053 7.879 8.230 -0.496 0.000 0.404 6 Y N 5.803 126.103 120.300 -0.000 0.000 2.338 6 Y HA 0.430 4.980 4.550 -0.000 0.000 0.333 6 Y C -0.612 175.288 175.900 -0.000 0.000 0.968 6 Y CA -0.649 57.451 58.100 -0.000 0.000 1.123 6 Y CB 0.592 39.053 38.460 -0.000 0.000 1.165 6 Y HN 0.000 8.421 8.280 0.235 0.000 0.452 7 L N 0.000 121.300 121.223 0.128 0.000 2.949 7 L HA 0.000 4.392 4.340 0.087 0.000 0.249 7 L CA 0.000 54.888 54.840 0.080 0.000 0.813 7 L CB 0.000 42.089 42.059 0.050 0.000 0.961 7 L HN 0.000 8.292 8.230 0.103 0.000 0.502