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 2jma_1_B DATA FIRST_RESID 1 DATA SEQUENCE APSYSPPPPP 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 A HA 0.000 4.268 4.320 -0.087 0.000 0.244 1 A C 0.000 177.508 177.584 -0.127 0.000 1.274 1 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 2 P HA 0.056 4.304 4.420 -0.285 0.000 0.261 2 P C -0.353 176.652 177.300 -0.492 0.000 1.203 2 P CA -0.101 62.709 63.100 -0.484 0.000 0.767 2 P CB 0.336 31.516 31.700 -0.867 0.000 0.785 3 S N 5.764 121.329 115.700 -0.225 0.000 3.697 3 S HA 0.138 4.553 4.470 -0.092 0.000 0.207 3 S C -1.279 173.372 174.600 0.084 0.000 1.459 3 S CA 0.531 58.699 58.200 -0.052 0.000 1.122 3 S CB -1.633 61.594 63.200 0.045 0.000 1.311 3 S HN 0.455 8.722 8.310 -0.071 0.000 0.487 4 Y N -1.421 118.879 120.300 -0.000 0.000 2.750 4 Y HA 0.147 4.697 4.550 -0.000 0.000 0.335 4 Y C -1.800 174.100 175.900 -0.000 0.000 1.252 4 Y CA -1.547 56.553 58.100 -0.000 0.000 1.064 4 Y CB 0.477 38.937 38.460 -0.000 0.000 1.321 4 Y HN -0.448 7.476 8.280 -0.458 0.081 0.451 5 S N 2.997 118.828 115.700 0.218 0.000 2.549 5 S HA 0.240 4.739 4.470 0.048 0.000 0.279 5 S C -1.666 173.032 174.600 0.163 0.000 1.321 5 S CA -0.779 57.493 58.200 0.120 0.000 1.054 5 S CB -0.007 63.247 63.200 0.091 0.000 0.899 5 S HN -0.029 8.434 8.310 0.255 0.000 0.497 6 P HA 0.254 4.744 4.420 0.116 0.000 0.276 6 P C -2.356 174.985 177.300 0.070 0.000 1.244 6 P CA -1.732 61.410 63.100 0.071 0.000 0.801 6 P CB -0.333 31.375 31.700 0.013 0.000 1.006 7 P HA 0.158 4.606 4.420 0.047 0.000 0.268 7 P C -1.644 175.674 177.300 0.030 0.000 1.204 7 P CA -1.184 61.943 63.100 0.046 0.000 0.768 7 P CB -0.629 31.096 31.700 0.043 0.000 0.842 8 P HA 0.227 4.656 4.420 0.016 0.000 0.268 8 P C -2.183 175.125 177.300 0.014 0.000 1.205 8 P CA -1.123 61.987 63.100 0.017 0.000 0.771 8 P CB -0.754 30.954 31.700 0.015 0.000 0.858 9 P HA 0.302 4.727 4.420 0.009 0.000 0.267 9 P C -2.195 175.109 177.300 0.007 0.000 1.209 9 P CA -0.677 62.428 63.100 0.008 0.000 0.763 9 P CB -0.491 31.212 31.700 0.006 0.000 0.816 10 P HA 0.000 4.424 4.420 0.006 0.000 0.216 10 P CA 0.000 63.104 63.100 0.006 0.000 0.800 10 P CB 0.000 31.704 31.700 0.006 0.000 0.726