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 1idh_8_B DATA FIRST_RESID 181 DATA SEQUENCE YRGWKHWVYY TCCPDTPY 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 181 Y HA 0.000 4.487 4.550 -0.105 0.000 0.201 181 Y C 0.000 175.806 175.900 -0.157 0.000 1.272 181 Y CA 0.000 58.039 58.100 -0.102 0.000 1.940 181 Y CB 0.000 38.408 38.460 -0.087 0.000 1.050 182 R N 0.069 120.558 120.500 -0.019 0.000 1.300 182 R HA -0.358 3.942 4.340 -0.067 0.000 0.029 182 R C 0.284 176.560 176.300 -0.040 0.000 0.959 182 R CA 0.903 56.946 56.100 -0.096 0.000 1.961 182 R CB -0.555 29.557 30.300 -0.313 0.000 0.177 182 R HN 0.202 8.463 8.270 -0.015 0.000 0.727 183 G N 0.069 108.855 108.800 -0.024 0.000 2.142 183 G HA2 -0.337 3.699 3.960 0.126 0.000 0.225 183 G HA3 -0.337 3.657 3.960 0.057 0.000 0.225 183 G C -0.441 174.583 174.900 0.206 0.000 1.015 183 G CA -0.343 44.811 45.100 0.091 0.000 0.716 183 G HN 0.258 8.446 8.290 -0.115 0.033 0.508 184 W N -3.086 118.212 121.300 -0.003 0.000 1.900 184 W HA -0.108 4.513 4.660 -0.065 0.000 0.357 184 W C -0.733 175.735 176.519 -0.086 0.000 1.390 184 W CA -1.648 55.685 57.345 -0.021 0.000 1.428 184 W CB -0.395 29.113 29.460 0.081 0.000 1.295 184 W HN -0.279 7.965 8.180 0.107 0.000 0.666 185 K N -1.800 118.577 120.400 -0.038 0.000 3.070 185 K HA -0.051 3.988 4.320 -0.468 0.000 0.218 185 K C -0.692 175.567 176.600 -0.569 0.000 2.314 185 K CA 0.396 56.409 56.287 -0.458 0.000 1.503 185 K CB 0.386 32.557 32.500 -0.549 0.000 2.593 185 K HN 0.109 8.400 8.250 0.070 0.000 0.546 186 H N -0.069 119.056 119.070 0.091 0.000 2.974 186 H HA 0.185 4.927 4.556 0.311 0.000 0.285 186 H C -0.794 174.698 175.328 0.273 0.000 1.227 186 H CA -0.977 55.240 56.048 0.280 0.000 1.569 186 H CB 0.300 30.238 29.762 0.293 0.000 1.648 186 H HN -0.313 7.888 8.280 -0.132 0.000 0.521 187 W N 2.938 124.414 121.300 0.294 0.000 2.309 187 W HA -0.275 4.422 4.660 0.061 0.000 0.326 187 W C 0.125 176.548 176.519 -0.160 0.000 1.222 187 W CA 2.179 59.586 57.345 0.103 0.000 1.237 187 W CB 0.466 30.004 29.460 0.129 0.000 1.180 187 W HN 0.208 8.785 8.180 0.660 0.000 0.456 188 V N -5.211 114.705 119.914 0.004 0.000 3.751 188 V HA -0.124 3.591 4.120 -0.676 0.000 0.274 188 V C -0.158 175.205 176.094 -1.219 0.000 0.960 188 V CA -0.546 61.330 62.300 -0.706 0.000 0.960 188 V CB 0.242 31.734 31.823 -0.552 0.000 1.244 188 V HN -0.300 8.175 8.190 0.474 0.000 0.417 189 Y N -0.845 119.039 120.300 -0.693 0.000 2.595 189 Y HA 0.119 4.450 4.550 -0.366 0.000 0.336 189 Y C -0.942 174.665 175.900 -0.489 0.000 0.996 189 Y CA -0.698 57.116 58.100 -0.477 0.000 1.260 189 Y CB -1.739 36.595 38.460 -0.211 0.000 1.108 189 Y HN -0.025 7.854 8.280 -0.668 0.000 0.509 190 Y N 4.464 124.809 120.300 0.076 0.000 2.376 190 Y HA 0.276 4.851 4.550 0.041 0.000 0.326 190 Y C 0.486 176.360 175.900 -0.043 0.000 0.970 190 Y CA -1.819 56.290 58.100 0.015 0.000 1.248 190 Y CB -0.175 38.281 38.460 -0.008 0.000 1.117 190 Y HN 0.158 8.347 8.280 -0.152 0.000 0.476 191 T N 1.550 116.168 114.554 0.106 0.000 3.235 191 T HA -0.002 4.357 4.350 0.015 0.000 0.251 191 T C -0.301 174.418 174.700 0.031 0.000 1.060 191 T CA -0.777 61.347 62.100 0.040 0.000 0.949 191 T CB -0.853 68.028 68.868 0.021 0.000 1.020 191 T HN 0.081 8.381 8.240 0.099 0.000 0.564 192 C N 2.241 121.572 119.300 0.052 0.000 2.939 192 C HA -0.233 4.247 4.460 0.034 0.000 0.377 192 C C 0.008 175.008 174.990 0.016 0.000 1.266 192 C CA -0.202 58.835 59.018 0.032 0.000 1.931 192 C CB 0.273 28.029 27.740 0.026 0.000 2.591 192 C HN -0.385 7.800 8.230 0.099 0.104 0.733 193 C N 0.143 119.458 119.300 0.024 0.000 2.477 193 C HA -0.201 4.293 4.460 0.057 0.000 0.246 193 C C -2.414 172.598 174.990 0.038 0.000 1.104 193 C CA -1.663 57.377 59.018 0.037 0.000 2.768 193 C CB -3.400 24.354 27.740 0.023 0.000 1.654 193 C HN 0.182 8.428 8.230 0.027 0.000 0.366 194 P HA -0.054 4.369 4.420 0.006 0.000 0.272 194 P C -0.413 176.918 177.300 0.053 0.000 1.243 194 P CA -0.526 62.587 63.100 0.023 0.000 0.803 194 P CB 0.820 32.505 31.700 -0.024 0.000 0.974 195 D N -1.527 118.895 120.400 0.037 0.000 2.289 195 D HA -0.048 4.620 4.640 0.047 0.000 0.266 195 D C 0.768 177.121 176.300 0.087 0.000 1.243 195 D CA 0.251 54.280 54.000 0.049 0.000 1.019 195 D CB 0.270 41.088 40.800 0.030 0.000 1.126 195 D HN 0.107 8.486 8.370 0.014 0.000 0.541 196 T N -5.749 108.850 114.554 0.075 0.000 3.100 196 T HA 0.144 4.572 4.350 0.130 0.000 0.253 196 T C -0.427 174.338 174.700 0.108 0.000 1.118 196 T CA 0.590 62.747 62.100 0.095 0.000 1.058 196 T CB -0.455 68.447 68.868 0.058 0.000 0.953 196 T HN -0.077 8.195 8.240 0.054 0.000 0.515 197 P HA -0.004 4.449 4.420 0.055 0.000 0.274 197 P C -1.201 176.154 177.300 0.091 0.000 1.370 197 P CA 0.181 63.316 63.100 0.059 0.000 0.760 197 P CB -0.594 31.118 31.700 0.020 0.000 1.308 198 Y N 0.000 120.301 120.300 0.001 0.000 0.000 198 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 198 Y CA 0.000 58.100 58.100 0.001 0.000 0.000 198 Y CB 0.000 38.460 38.460 0.001 0.000 0.000 198 Y HN 0.000 8.195 8.280 0.236 0.227 0.000