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 1jui_1_S DATA FIRST_RESID 1 DATA SEQUENCE MYWYPYASGS 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 0.000 176.144 176.300 -0.260 0.000 1.140 1 M CA 0.000 55.006 55.300 -0.490 0.000 0.988 1 M CB 0.000 32.321 32.600 -0.466 0.000 1.302 2 Y N -1.106 119.115 120.300 -0.131 0.000 4.047 2 Y HA -0.298 4.252 4.550 0.000 0.000 0.213 2 Y C 0.441 176.366 175.900 0.043 0.000 1.112 2 Y CA -0.050 58.033 58.100 -0.028 0.000 1.644 2 Y CB -0.762 37.676 38.460 -0.037 0.000 1.519 2 Y HN 0.530 nan 8.280 nan 0.000 0.624 3 W N 0.703 121.984 121.300 -0.031 0.000 2.325 3 W HA -0.156 4.504 4.660 0.000 0.000 0.351 3 W C 1.203 177.658 176.519 -0.107 0.000 1.279 3 W CA 0.584 57.778 57.345 -0.252 0.000 1.395 3 W CB -0.192 29.030 29.460 -0.395 0.000 1.250 3 W HN 0.161 nan 8.180 nan 0.000 0.629 4 Y N -0.118 120.347 120.300 0.274 0.000 2.286 4 Y HA 0.395 4.945 4.550 0.000 0.000 0.347 4 Y C -1.298 174.570 175.900 -0.053 0.000 1.351 4 Y CA -2.485 55.650 58.100 0.059 0.000 1.640 4 Y CB -1.822 36.655 38.460 0.028 0.000 1.560 4 Y HN 0.075 nan 8.280 nan 0.000 0.574 5 P HA 0.162 nan 4.420 nan 0.000 0.195 5 P C -1.296 175.853 177.300 -0.252 0.000 1.086 5 P CA 0.698 63.568 63.100 -0.382 0.000 0.798 5 P CB 0.111 31.305 31.700 -0.844 0.000 0.679 6 Y N -2.163 118.023 120.300 -0.189 0.000 2.421 6 Y HA 0.699 5.249 4.550 0.000 0.000 0.339 6 Y C 0.370 176.058 175.900 -0.353 0.000 0.996 6 Y CA -0.726 57.212 58.100 -0.270 0.000 1.046 6 Y CB 2.023 40.394 38.460 -0.147 0.000 1.226 6 Y HN 0.163 nan 8.280 nan 0.000 0.445 7 A N 1.007 123.627 122.820 -0.333 0.000 3.507 7 A HA 0.234 4.554 4.320 0.000 0.000 0.159 7 A C 0.063 177.502 177.584 -0.242 0.000 1.313 7 A CA 0.599 52.470 52.037 -0.277 0.000 1.300 7 A CB -0.564 18.250 19.000 -0.310 0.000 1.020 7 A HN 0.496 nan 8.150 nan 0.000 0.470 8 S N -1.875 113.610 115.700 -0.357 0.000 4.094 8 S HA 0.690 5.160 4.470 0.000 0.000 0.236 8 S C 0.939 175.571 174.600 0.053 0.000 1.056 8 S CA 0.266 58.408 58.200 -0.096 0.000 1.564 8 S CB 0.817 64.034 63.200 0.029 0.000 1.097 8 S HN 1.307 nan 8.310 nan 0.000 0.734 9 G N 0.091 109.034 108.800 0.238 0.000 2.542 9 G HA2 0.506 4.466 3.960 0.000 0.000 0.208 9 G HA3 0.506 4.466 3.960 0.000 0.000 0.208 9 G C 0.198 175.369 174.900 0.451 0.000 1.976 9 G CA 0.777 46.069 45.100 0.321 0.000 0.722 9 G HN 1.143 nan 8.290 nan 0.000 0.798 10 S N 0.000 115.886 115.700 0.310 0.000 2.498 10 S HA 0.000 4.470 4.470 0.000 0.000 0.327 10 S CA 0.000 58.357 58.200 0.261 0.000 1.107 10 S CB 0.000 63.333 63.200 0.221 0.000 0.593 10 S HN 0.000 nan 8.310 nan 0.000 0.517