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 1rpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE cLGIGScNDF AGcGYAVVcF 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 4.637 4.570 0.112 0.000 0.325 1 c C 0.000 174.172 174.090 0.136 0.000 1.270 1 c CA 0.000 56.427 56.329 0.163 0.000 1.963 1 c CB 0.000 42.620 42.510 0.183 0.000 2.134 2 L N 0.570 121.883 121.223 0.151 0.000 2.479 2 L HA 0.318 4.733 4.340 0.125 0.000 0.249 2 L C -1.683 175.322 176.870 0.224 0.000 1.178 2 L CA -0.136 54.794 54.840 0.150 0.000 0.811 2 L CB 1.568 43.697 42.059 0.116 0.000 1.187 2 L HN -0.655 7.665 8.230 0.150 0.000 0.480 3 G N -1.360 107.540 108.800 0.166 0.000 4.975 3 G HA2 0.190 4.321 3.960 0.285 0.000 0.312 3 G HA3 0.190 4.228 3.960 0.131 0.000 0.312 3 G C -0.805 174.099 174.900 0.006 0.000 1.425 3 G CA 0.003 45.191 45.100 0.148 0.000 1.076 3 G HN 0.352 8.710 8.290 0.114 0.000 0.586 4 I N -0.572 119.994 120.570 -0.007 0.000 3.990 4 I HA 0.234 4.358 4.170 -0.077 0.000 0.275 4 I C 1.287 177.354 176.117 -0.084 0.000 1.157 4 I CA 0.466 61.737 61.300 -0.048 0.000 1.338 4 I CB 1.294 39.291 38.000 -0.004 0.000 1.588 4 I HN -0.045 8.204 8.210 0.066 0.000 0.441 5 G N -0.116 108.673 108.800 -0.017 0.000 2.684 5 G HA2 0.056 4.006 3.960 -0.017 0.000 0.255 5 G HA3 0.056 4.102 3.960 0.061 -0.049 0.255 5 G C -1.142 173.723 174.900 -0.058 0.000 1.219 5 G CA 0.178 45.276 45.100 -0.003 0.000 0.901 5 G HN -0.390 7.925 8.290 0.041 0.000 0.548 6 S N -1.053 114.649 115.700 0.004 0.000 2.457 6 S HA 0.277 4.721 4.470 -0.042 0.000 0.237 6 S C -0.671 173.999 174.600 0.117 0.000 1.213 6 S CA -0.387 57.825 58.200 0.019 0.000 1.218 6 S CB -0.646 62.536 63.200 -0.030 0.000 0.922 6 S HN 0.277 8.598 8.310 0.019 0.000 0.488 7 c N -1.817 116.913 118.600 0.216 0.000 4.084 7 c HA 0.311 4.932 4.570 0.085 0.000 0.262 7 c C -2.146 171.984 174.090 0.068 0.000 5.077 7 c CA -1.212 55.178 56.329 0.102 0.000 1.547 7 c CB 1.927 44.440 42.510 0.005 0.000 5.583 7 c HN -0.305 8.140 8.230 0.359 0.000 0.465 8 N N 1.727 120.412 118.700 -0.026 0.000 2.308 8 N HA 0.393 5.333 4.740 -0.044 -0.227 0.283 8 N C -1.293 174.296 175.510 0.131 0.000 1.105 8 N CA -0.941 52.103 53.050 -0.010 0.000 0.840 8 N CB 3.321 41.769 38.487 -0.066 0.000 1.633 8 N HN -0.303 8.037 8.380 -0.067 0.000 0.476 9 D N 3.910 124.362 120.400 0.086 0.000 2.355 9 D HA -0.032 4.494 4.640 -0.189 0.000 0.233 9 D C -0.193 175.818 176.300 -0.482 0.000 0.997 9 D CA 1.208 55.112 54.000 -0.161 0.000 0.920 9 D CB 0.411 41.140 40.800 -0.117 0.000 1.063 9 D HN -0.116 8.282 8.370 0.048 0.000 0.465 10 F N -0.570 119.426 119.950 0.076 0.000 2.872 10 F HA 0.036 4.402 4.527 -0.269 0.000 0.365 10 F C -0.947 174.853 175.800 -0.000 0.000 1.296 10 F CA -0.880 57.076 58.000 -0.072 0.000 1.199 10 F CB 0.554 39.504 39.000 -0.084 0.000 1.687 10 F HN -0.624 7.759 8.300 0.139 0.000 0.604 11 A N 2.987 125.930 122.820 0.206 0.000 1.938 11 A HA -0.445 4.095 4.320 0.266 -0.061 0.256 11 A C 0.297 177.946 177.584 0.108 0.000 1.315 11 A CA 0.931 53.080 52.037 0.187 0.000 0.744 11 A CB -2.136 16.938 19.000 0.124 0.000 1.186 11 A HN 0.558 8.905 8.150 0.262 -0.040 0.294 12 G N -1.194 107.652 108.800 0.077 0.000 2.241 12 G HA2 -0.434 3.518 3.960 -0.013 0.000 0.244 12 G HA3 -0.434 3.539 3.960 0.022 0.000 0.244 12 G C 0.744 175.643 174.900 -0.001 0.000 0.998 12 G CA -0.030 45.081 45.100 0.018 0.000 0.621 12 G HN 0.009 8.551 8.290 0.098 -0.194 0.519 13 c N 1.573 120.198 118.600 0.041 0.000 2.429 13 c HA -0.232 4.355 4.570 0.028 0.000 0.277 13 c C 0.028 174.110 174.090 -0.014 0.000 1.262 13 c CA 1.962 58.316 56.329 0.042 0.000 1.733 13 c CB -0.701 41.883 42.510 0.124 0.000 2.010 13 c HN -0.207 7.994 8.230 0.087 0.081 0.483 14 G N -3.585 105.163 108.800 -0.087 0.000 2.609 14 G HA2 0.116 3.812 3.960 -0.441 0.000 0.082 14 G HA3 0.116 4.033 3.960 -0.072 0.000 0.082 14 G C -2.819 171.832 174.900 -0.415 0.000 1.075 14 G CA 0.363 45.311 45.100 -0.253 0.000 1.172 14 G HN -0.869 7.451 8.290 -0.050 -0.060 0.532 15 Y N -0.483 119.848 120.300 0.051 0.000 2.659 15 Y HA 0.439 5.199 4.550 0.025 -0.195 0.333 15 Y C -1.703 174.214 175.900 0.028 0.000 1.064 15 Y CA -2.048 56.071 58.100 0.032 0.000 1.141 15 Y CB 4.170 42.643 38.460 0.022 0.000 1.316 15 Y HN 0.109 8.482 8.280 0.155 0.000 0.509 16 A N -2.236 120.694 122.820 0.184 0.000 2.574 16 A HA 0.296 4.672 4.320 0.092 0.000 0.297 16 A C -0.854 176.778 177.584 0.080 0.000 1.062 16 A CA -1.034 51.062 52.037 0.099 0.000 0.686 16 A CB 2.836 21.868 19.000 0.053 0.000 1.285 16 A HN 0.064 8.357 8.150 0.238 0.000 0.403 17 V N 0.030 119.979 119.914 0.059 0.000 2.379 17 V HA -0.216 3.928 4.120 0.039 0.000 0.245 17 V C -0.393 175.729 176.094 0.046 0.000 1.044 17 V CA 1.978 64.305 62.300 0.044 0.000 1.036 17 V CB -0.460 31.384 31.823 0.036 0.000 0.664 17 V HN 0.213 8.438 8.190 0.058 0.000 0.453 18 V N 1.652 121.597 119.914 0.052 0.000 2.368 18 V HA 0.011 4.176 4.120 0.076 0.000 0.266 18 V C -0.736 175.409 176.094 0.085 0.000 1.045 18 V CA 0.083 62.425 62.300 0.070 0.000 0.899 18 V CB -0.495 31.368 31.823 0.067 0.000 1.006 18 V HN -0.331 7.887 8.190 0.047 0.000 0.470 19 c N 7.325 125.982 118.600 0.094 0.000 2.482 19 c HA 0.103 4.689 4.570 0.026 0.000 0.378 19 c C 0.373 174.547 174.090 0.141 0.000 1.284 19 c CA -0.357 56.012 56.329 0.065 0.000 1.826 19 c CB -1.556 40.969 42.510 0.025 0.000 2.473 19 c HN 0.666 8.951 8.230 0.092 0.000 0.562 20 F N 4.242 124.199 119.950 0.013 0.000 2.512 20 F HA 0.183 4.668 4.527 -0.071 0.000 0.350 20 F C -0.527 175.291 175.800 0.030 0.000 1.212 20 F CA -1.395 56.581 58.000 -0.040 0.000 1.099 20 F CB -0.593 38.331 39.000 -0.127 0.000 1.238 20 F HN 0.319 8.676 8.300 0.095 0.000 0.600 21 W N 0.000 121.313 121.300 0.022 0.000 2.388 21 W HA 0.000 4.605 4.660 -0.091 0.000 0.303 21 W CA 0.000 57.333 57.345 -0.020 0.000 1.226 21 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 21 W HN 0.000 8.286 8.180 0.177 0.000 0.535