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_R 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.641 32.600 0.067 0.000 1.302 2 Y N 1.821 122.151 120.300 0.049 0.000 2.280 2 Y HA 0.342 4.892 4.550 -0.000 0.000 0.267 2 Y C 0.607 176.598 175.900 0.152 0.000 1.070 2 Y CA 1.274 59.417 58.100 0.072 0.000 1.079 2 Y CB 0.455 38.875 38.460 -0.067 0.000 1.026 2 Y HN 0.709 nan 8.280 nan 0.000 0.479 3 W N -1.674 119.679 121.300 0.088 0.000 3.064 3 W HA 0.453 5.113 4.660 -0.000 0.000 0.328 3 W C -2.447 173.997 176.519 -0.125 0.000 1.210 3 W CA -1.733 55.483 57.345 -0.216 0.000 1.178 3 W CB 0.170 29.558 29.460 -0.120 0.000 1.416 3 W HN 0.247 nan 8.180 nan 0.000 0.568 4 Y N -1.353 119.188 120.300 0.401 0.000 2.573 4 Y HA 0.603 5.153 4.550 -0.000 0.000 0.328 4 Y C -2.506 173.530 175.900 0.227 0.000 1.170 4 Y CA -2.175 56.078 58.100 0.255 0.000 1.078 4 Y CB -0.229 38.282 38.460 0.086 0.000 1.341 4 Y HN 0.221 nan 8.280 nan 0.000 0.459 5 P HA 0.059 nan 4.420 nan 0.000 0.281 5 P C -0.910 176.516 177.300 0.209 0.000 1.274 5 P CA -0.255 63.003 63.100 0.263 0.000 0.794 5 P CB 0.075 31.929 31.700 0.256 0.000 1.201 6 Y N 0.052 120.423 120.300 0.118 0.000 3.140 6 Y HA -0.086 4.464 4.550 -0.000 0.000 0.386 6 Y C 0.948 176.897 175.900 0.081 0.000 1.087 6 Y CA 0.978 59.129 58.100 0.085 0.000 1.532 6 Y CB -0.627 37.870 38.460 0.063 0.000 0.982 6 Y HN 0.796 nan 8.280 nan 0.000 0.579 7 A N 2.770 124.613 122.820 -1.627 0.000 6.359 7 A HA -0.189 4.131 4.320 -0.000 0.000 0.256 7 A C 0.987 178.362 177.584 -0.349 0.000 2.122 7 A CA 1.420 52.848 52.037 -1.015 0.000 0.707 7 A CB -2.101 16.529 19.000 -0.617 0.000 1.048 7 A HN 1.923 nan 8.150 nan 0.000 0.373 8 S N -0.737 114.850 115.700 -0.188 0.000 2.666 8 S HA 0.520 4.990 4.470 -0.000 0.000 0.239 8 S C 1.237 175.822 174.600 -0.026 0.000 1.031 8 S CA 1.054 59.212 58.200 -0.069 0.000 1.015 8 S CB -0.248 62.920 63.200 -0.053 0.000 0.981 8 S HN 2.330 nan 8.310 nan 0.000 0.547 9 G N 1.787 110.569 108.800 -0.029 0.000 2.785 9 G HA2 0.392 4.352 3.960 -0.000 0.000 0.256 9 G HA3 0.392 4.352 3.960 -0.000 0.000 0.256 9 G C -0.117 174.786 174.900 0.005 0.000 1.248 9 G CA -0.128 44.974 45.100 0.004 0.000 0.914 9 G HN 0.411 nan 8.290 nan 0.000 0.580 10 S N 0.000 115.703 115.700 0.005 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 10 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 10 S HN 0.000 nan 8.310 nan 0.000 0.517