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 6cmh_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSASSLLDKE XVYFCHLDII W 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 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 1 C C 0.000 174.983 174.990 -0.012 0.000 1.270 1 C CA 0.000 59.013 59.018 -0.009 0.000 1.963 1 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 2 S N 1.981 117.674 115.700 -0.012 0.000 3.682 2 S HA -0.367 4.095 4.470 -0.014 0.000 0.354 2 S C -0.386 174.202 174.600 -0.019 0.000 1.034 2 S CA 0.695 58.886 58.200 -0.015 0.000 1.084 2 S CB -0.162 63.028 63.200 -0.017 0.000 0.903 2 S HN 0.562 8.866 8.310 -0.010 0.000 0.470 3 A N -0.878 121.932 122.820 -0.017 0.000 2.251 3 A HA -0.364 3.947 4.320 -0.016 0.000 0.283 3 A C 0.319 177.889 177.584 -0.022 0.000 1.415 3 A CA 0.924 52.949 52.037 -0.019 0.000 0.742 3 A CB -1.325 17.662 19.000 -0.021 0.000 1.151 3 A HN 0.211 8.353 8.150 -0.014 0.000 0.354 4 S N -1.128 114.561 115.700 -0.018 0.000 3.614 4 S HA -0.448 4.013 4.470 -0.016 0.000 0.360 4 S C -0.145 174.440 174.600 -0.025 0.000 1.023 4 S CA 0.988 59.176 58.200 -0.019 0.000 1.114 4 S CB -0.757 62.432 63.200 -0.018 0.000 0.907 4 S HN 0.450 8.751 8.310 -0.015 0.000 0.470 5 S N -2.021 113.663 115.700 -0.026 0.000 3.581 5 S HA -0.435 4.036 4.470 -0.030 -0.018 0.354 5 S C -0.609 173.962 174.600 -0.049 0.000 1.059 5 S CA 1.540 59.721 58.200 -0.032 0.000 1.060 5 S CB -0.253 62.930 63.200 -0.027 0.000 0.908 5 S HN -0.320 7.912 8.310 -0.021 0.065 0.475 6 L N -0.163 121.029 121.223 -0.051 0.000 2.814 6 L HA -0.005 4.273 4.340 -0.103 0.000 0.182 6 L C 1.118 177.948 176.870 -0.067 0.000 1.386 6 L CA 0.783 55.579 54.840 -0.073 0.000 1.190 6 L CB 0.064 42.084 42.059 -0.065 0.000 1.399 6 L HN -0.263 7.833 8.230 -0.040 0.111 0.685 7 L N -2.153 119.042 121.223 -0.047 0.000 3.477 7 L HA -0.470 3.854 4.340 -0.026 0.000 0.061 7 L C 0.770 177.619 176.870 -0.035 0.000 4.313 7 L CA 3.395 58.215 54.840 -0.033 0.000 0.732 7 L CB -1.567 40.479 42.059 -0.022 0.000 3.467 7 L HN 0.394 8.599 8.230 -0.041 0.000 0.654 8 D N -3.035 117.343 120.400 -0.037 0.000 2.144 8 D HA -0.305 4.332 4.640 -0.004 0.000 0.199 8 D C 1.850 178.106 176.300 -0.073 0.000 0.984 8 D CA 2.254 56.236 54.000 -0.030 0.000 0.834 8 D CB -0.268 40.520 40.800 -0.020 0.000 0.955 8 D HN -0.016 8.332 8.370 -0.036 0.000 0.465 9 K N -0.343 119.962 120.400 -0.158 0.000 2.020 9 K HA -0.399 3.634 4.320 -0.478 0.000 0.212 9 K C 0.757 177.148 176.600 -0.348 0.000 1.050 9 K CA 2.293 58.351 56.287 -0.381 0.000 0.929 9 K CB 0.063 32.327 32.500 -0.394 0.000 0.714 9 K HN -0.029 8.061 8.250 -0.129 0.082 0.443 13 Y N 1.464 121.823 120.300 0.099 0.000 2.097 13 Y HA -0.395 4.189 4.550 0.056 0.000 0.282 13 Y C 1.827 177.829 175.900 0.169 0.000 1.152 13 Y CA 1.210 59.374 58.100 0.107 0.000 1.136 13 Y CB -0.147 38.372 38.460 0.098 0.000 0.975 13 Y HN -0.159 8.331 8.280 0.350 0.000 0.498 14 F N 0.261 120.370 119.950 0.264 0.000 2.102 14 F HA -0.415 4.255 4.527 0.238 0.000 0.298 14 F C 0.983 176.897 175.800 0.190 0.000 1.105 14 F CA 3.995 62.127 58.000 0.219 0.000 1.239 14 F CB 0.321 39.427 39.000 0.177 0.000 0.991 14 F HN -0.023 8.571 8.300 0.489 0.000 0.474 15 C N -3.375 116.069 119.300 0.241 0.000 2.422 15 C HA -0.408 4.053 4.460 0.002 0.000 0.279 15 C C 2.372 177.315 174.990 -0.079 0.000 1.305 15 C CA 2.068 61.122 59.018 0.060 0.000 1.757 15 C CB -0.283 27.524 27.740 0.113 0.000 1.962 15 C HN -0.212 8.225 8.230 0.345 0.000 0.499 16 H N 2.357 121.388 119.070 -0.066 0.000 2.290 16 H HA -0.289 4.196 4.556 -0.117 0.000 0.298 16 H C 0.901 176.110 175.328 -0.198 0.000 1.087 16 H CA 3.429 59.413 56.048 -0.107 0.000 1.291 16 H CB 0.623 30.355 29.762 -0.049 0.000 1.369 16 H HN -0.135 8.084 8.280 0.212 0.189 0.492 17 L N -5.370 115.794 121.223 -0.098 0.000 3.970 17 L HA -0.390 3.729 4.340 -0.402 -0.020 0.425 17 L C -1.497 175.288 176.870 -0.141 0.000 1.162 17 L CA 0.305 55.035 54.840 -0.184 0.000 0.968 17 L CB -2.338 39.674 42.059 -0.078 0.000 1.896 17 L HN -0.082 8.156 8.230 0.012 0.000 1.006 18 D N -3.326 117.010 120.400 -0.108 0.000 2.990 18 D HA -0.380 4.213 4.640 -0.078 0.000 0.245 18 D C -0.195 175.987 176.300 -0.196 0.000 1.120 18 D CA 0.821 54.763 54.000 -0.097 0.000 0.838 18 D CB -0.728 40.075 40.800 0.004 0.000 1.000 18 D HN 0.045 8.365 8.370 -0.028 0.032 0.420 19 I N -3.296 117.070 120.570 -0.340 0.000 6.673 19 I HA -0.613 3.339 4.170 -0.363 0.000 0.126 19 I C 1.196 177.111 176.117 -0.336 0.000 1.823 19 I CA 0.542 61.657 61.300 -0.309 0.000 2.064 19 I CB -2.687 35.200 38.000 -0.189 0.000 3.515 19 I HN -0.079 7.836 8.210 -0.492 0.000 0.178 20 I N -3.135 117.107 120.570 -0.546 0.000 3.474 20 I HA -0.560 2.779 4.170 -1.386 0.000 0.206 20 I C -1.228 174.435 176.117 -0.757 0.000 0.435 20 I CA 1.973 62.762 61.300 -0.852 0.000 1.300 20 I CB -0.027 37.605 38.000 -0.612 0.000 1.070 20 I HN 0.046 7.916 8.210 -0.568 0.000 0.305 21 W N 0.000 121.238 121.300 -0.104 0.000 2.388 21 W HA 0.000 4.599 4.660 -0.102 0.000 0.303 21 W CA 0.000 57.292 57.345 -0.088 0.000 1.226 21 W CB 0.000 29.414 29.460 -0.077 0.000 1.126 21 W HN 0.000 7.994 8.180 -0.155 0.092 0.535