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 3h6c_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YAGRLWAFcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.355 177.584 -0.381 0.000 1.274 1 A CA 0.000 51.878 52.037 -0.265 0.000 0.836 1 A CB 0.000 18.847 19.000 -0.256 0.000 0.831 2 c N 0.999 119.325 118.600 -0.455 0.000 2.505 2 c HA 0.996 5.518 4.570 -0.081 0.000 0.358 2 c C -0.482 173.203 174.090 -0.674 0.000 1.226 2 c CA -0.540 55.508 56.329 -0.469 0.000 1.900 2 c CB 0.782 43.034 42.510 -0.430 0.000 2.306 2 c HN 0.778 nan 8.230 nan 0.000 0.512 3 Y N -1.416 118.800 120.300 -0.139 0.000 2.588 3 Y HA 0.496 4.995 4.550 -0.084 0.000 0.343 3 Y C -0.236 175.668 175.900 0.006 0.000 1.065 3 Y CA -0.805 57.258 58.100 -0.062 0.000 1.038 3 Y CB 0.995 39.421 38.460 -0.057 0.000 1.297 3 Y HN 0.554 nan 8.280 nan 0.000 0.467 4 c N 2.592 121.279 118.600 0.144 0.000 2.295 4 c HA 0.711 5.232 4.570 -0.081 0.000 0.331 4 c C -0.193 174.064 174.090 0.278 0.000 1.280 4 c CA -0.845 55.560 56.329 0.126 0.000 1.746 4 c CB -0.379 41.943 42.510 -0.314 0.000 2.328 4 c HN 0.689 nan 8.230 nan 0.000 0.521 5 R N 2.841 123.625 120.500 0.474 0.000 2.673 5 R HA 0.726 5.018 4.340 -0.081 0.000 0.281 5 R C -1.457 175.099 176.300 0.428 0.000 0.991 5 R CA -0.606 55.770 56.100 0.461 0.000 0.896 5 R CB 1.965 32.393 30.300 0.214 0.000 1.201 5 R HN 0.611 nan 8.270 nan 0.000 0.457 6 I N 3.014 123.739 120.570 0.258 0.000 2.433 6 I HA 0.309 4.431 4.170 -0.081 0.000 0.292 6 I C -1.195 174.921 176.117 -0.001 0.000 1.001 6 I CA -1.606 59.685 61.300 -0.015 0.000 1.119 6 I CB 2.328 40.114 38.000 -0.356 0.000 1.289 6 I HN 0.567 nan 8.210 nan 0.000 0.438 7 P HA 0.368 nan 4.420 nan 0.000 0.257 7 P C -0.205 177.109 177.300 0.023 0.000 1.241 7 P CA 0.240 63.330 63.100 -0.018 0.000 0.816 7 P CB 0.981 32.664 31.700 -0.028 0.000 1.150 8 A N -0.679 122.165 122.820 0.039 0.000 2.594 8 A HA 0.535 4.807 4.320 -0.081 0.000 0.291 8 A C -0.364 177.251 177.584 0.051 0.000 1.105 8 A CA -0.542 51.521 52.037 0.043 0.000 0.694 8 A CB 0.625 19.636 19.000 0.019 0.000 1.291 8 A HN 0.112 nan 8.150 nan 0.000 0.410 9 c N 0.718 119.344 118.600 0.042 0.000 2.741 9 c HA 0.380 4.901 4.570 -0.081 0.000 0.403 9 c C 1.130 175.223 174.090 0.005 0.000 1.282 9 c CA 0.103 56.449 56.329 0.027 0.000 2.053 9 c CB -1.158 41.359 42.510 0.012 0.000 2.731 9 c HN 0.716 nan 8.230 nan 0.000 0.680 10 I N 0.816 121.378 120.570 -0.014 0.000 3.110 10 I HA 0.642 4.764 4.170 -0.081 0.000 0.314 10 I C 0.550 176.653 176.117 -0.022 0.000 1.020 10 I CA -0.599 60.685 61.300 -0.027 0.000 1.169 10 I CB 0.358 38.325 38.000 -0.055 0.000 1.437 10 I HN 0.674 nan 8.210 nan 0.000 0.595 11 A N 2.212 125.018 122.820 -0.022 0.000 2.498 11 A HA 0.449 4.720 4.320 -0.081 0.000 0.239 11 A C 1.223 178.797 177.584 -0.015 0.000 1.068 11 A CA 0.492 52.519 52.037 -0.017 0.000 0.766 11 A CB -0.678 18.313 19.000 -0.016 0.000 1.003 11 A HN 1.796 nan 8.150 nan 0.000 0.497 12 G N 1.294 110.089 108.800 -0.008 0.000 2.234 12 G HA2 -0.172 3.740 3.960 -0.081 0.000 0.235 12 G HA3 -0.172 3.740 3.960 -0.081 0.000 0.235 12 G C 0.033 174.940 174.900 0.012 0.000 0.997 12 G CA 0.437 45.537 45.100 0.001 0.000 0.623 12 G HN 0.849 nan 8.290 nan 0.000 0.514 13 E N -0.311 119.892 120.200 0.005 0.000 2.221 13 E HA 0.694 4.996 4.350 -0.081 0.000 0.268 13 E C -0.206 176.388 176.600 -0.010 0.000 0.933 13 E CA -1.039 55.371 56.400 0.017 0.000 0.809 13 E CB 1.536 31.247 29.700 0.018 0.000 1.190 13 E HN 0.168 nan 8.360 nan 0.000 0.406 14 R N 1.523 122.014 120.500 -0.014 0.000 2.514 14 R HA 0.250 4.542 4.340 -0.081 0.000 0.301 14 R C -0.914 175.258 176.300 -0.214 0.000 0.962 14 R CA -0.649 55.359 56.100 -0.153 0.000 0.882 14 R CB 1.004 31.153 30.300 -0.251 0.000 1.143 14 R HN 0.388 nan 8.270 nan 0.000 0.452 15 R N 3.725 124.095 120.500 -0.217 0.000 2.347 15 R HA 0.073 4.364 4.340 -0.081 0.000 0.304 15 R C -0.392 175.740 176.300 -0.280 0.000 1.072 15 R CA 0.304 56.319 56.100 -0.140 0.000 0.980 15 R CB 0.402 30.678 30.300 -0.040 0.000 0.986 15 R HN 0.757 nan 8.270 nan 0.000 0.448 16 Y N 2.703 123.038 120.300 0.058 0.000 2.458 16 Y HA 0.319 4.819 4.550 -0.083 0.000 0.254 16 Y C 1.228 177.262 175.900 0.224 0.000 1.120 16 Y CA 0.804 58.992 58.100 0.147 0.000 1.282 16 Y CB 1.498 40.061 38.460 0.173 0.000 1.109 16 Y HN 0.893 nan 8.280 nan 0.000 0.526 17 G N -1.126 107.887 108.800 0.355 0.000 2.404 17 G HA2 0.307 4.218 3.960 -0.081 0.000 0.253 17 G HA3 0.307 4.218 3.960 -0.081 0.000 0.253 17 G C -1.278 173.799 174.900 0.294 0.000 1.253 17 G CA -0.690 44.581 45.100 0.286 0.000 0.917 17 G HN -0.207 nan 8.290 nan 0.000 0.480 18 T N -0.443 114.245 114.554 0.223 0.000 2.900 18 T HA 0.592 4.893 4.350 -0.081 0.000 0.295 18 T C -0.542 174.261 174.700 0.172 0.000 1.044 18 T CA -0.226 62.005 62.100 0.217 0.000 0.995 18 T CB 1.415 70.374 68.868 0.152 0.000 1.072 18 T HN 0.847 nan 8.240 nan 0.000 0.473 19 c N 2.341 121.092 118.600 0.253 0.000 2.391 19 c HA 0.705 5.227 4.570 -0.081 0.000 0.339 19 c C 0.101 174.370 174.090 0.298 0.000 1.205 19 c CA -0.986 55.454 56.329 0.185 0.000 1.937 19 c CB -0.202 42.394 42.510 0.143 0.000 2.341 19 c HN 0.790 nan 8.230 nan 0.000 0.516 20 I N 2.452 123.148 120.570 0.209 0.000 2.390 20 I HA 0.354 4.476 4.170 -0.081 0.000 0.283 20 I C -0.914 175.362 176.117 0.264 0.000 1.016 20 I CA -0.142 61.304 61.300 0.243 0.000 1.151 20 I CB 0.515 38.592 38.000 0.127 0.000 1.293 20 I HN 0.673 nan 8.210 nan 0.000 0.458 21 Y N 5.982 126.427 120.300 0.242 0.000 2.396 21 Y HA 0.586 5.089 4.550 -0.078 0.000 0.332 21 Y C 0.370 176.452 175.900 0.304 0.000 1.034 21 Y CA -0.877 57.289 58.100 0.110 0.000 1.057 21 Y CB 1.897 40.188 38.460 -0.283 0.000 1.220 21 Y HN 0.685 nan 8.280 nan 0.000 0.440 22 A N 3.725 126.238 122.820 -0.512 0.000 2.822 22 A HA 0.030 4.301 4.320 -0.081 0.000 0.287 22 A C 1.665 179.197 177.584 -0.086 0.000 1.479 22 A CA 1.708 53.499 52.037 -0.412 0.000 0.779 22 A CB -2.223 16.388 19.000 -0.648 0.000 1.022 22 A HN 2.657 nan 8.150 nan 0.000 0.532 23 G N -2.807 105.985 108.800 -0.012 0.000 2.162 23 G HA2 -0.207 3.704 3.960 -0.081 0.000 0.260 23 G HA3 -0.207 3.704 3.960 -0.081 0.000 0.260 23 G C 0.108 175.033 174.900 0.042 0.000 0.976 23 G CA 1.362 46.473 45.100 0.018 0.000 0.655 23 G HN 1.336 nan 8.290 nan 0.000 0.533 24 R N -1.116 119.455 120.500 0.118 0.000 2.854 24 R HA 0.838 5.129 4.340 -0.081 0.000 0.271 24 R C 0.098 176.470 176.300 0.120 0.000 0.996 24 R CA -0.759 55.351 56.100 0.016 0.000 0.961 24 R CB 1.078 31.249 30.300 -0.215 0.000 1.182 24 R HN 0.152 nan 8.270 nan 0.000 0.479 25 L N 1.478 122.677 121.223 -0.039 0.000 2.309 25 L HA 0.564 4.856 4.340 -0.081 0.000 0.282 25 L C -0.976 175.871 176.870 -0.038 0.000 1.036 25 L CA -0.357 54.538 54.840 0.093 0.000 0.806 25 L CB 0.873 42.959 42.059 0.044 0.000 1.220 25 L HN 0.422 nan 8.230 nan 0.000 0.429 26 W N 1.128 122.493 121.300 0.108 0.000 2.950 26 W HA 0.695 5.360 4.660 0.008 0.000 0.340 26 W C -0.239 176.360 176.519 0.132 0.000 1.139 26 W CA -0.778 56.640 57.345 0.122 0.000 1.188 26 W CB 1.550 31.103 29.460 0.155 0.000 1.426 26 W HN 0.428 nan 8.180 nan 0.000 0.531 27 A N 2.201 125.233 122.820 0.354 0.000 2.450 27 A HA 0.418 4.690 4.320 -0.081 0.000 0.255 27 A C -1.242 176.552 177.584 0.351 0.000 1.096 27 A CA -0.138 52.065 52.037 0.277 0.000 0.778 27 A CB -0.124 18.985 19.000 0.181 0.000 1.031 27 A HN 0.533 nan 8.150 nan 0.000 0.494 28 F N 3.542 123.594 119.950 0.170 0.000 2.391 28 F HA 0.519 4.995 4.527 -0.086 0.000 0.359 28 F C -0.386 175.528 175.800 0.190 0.000 1.122 28 F CA -1.277 56.817 58.000 0.157 0.000 1.120 28 F CB 0.544 39.623 39.000 0.132 0.000 1.142 28 F HN 0.514 nan 8.300 nan 0.000 0.483 29 c N 5.353 123.762 118.600 -0.318 0.000 2.408 29 c HA 0.767 5.288 4.570 -0.081 0.000 0.321 29 c C -0.392 173.567 174.090 -0.219 0.000 1.245 29 c CA -0.873 55.367 56.329 -0.147 0.000 1.523 29 c CB -0.010 42.515 42.510 0.024 0.000 2.178 29 c HN 0.983 nan 8.230 nan 0.000 0.488 30 c N 0.000 118.578 118.600 -0.036 0.000 2.653 30 c HA 0.000 4.522 4.570 -0.081 0.000 0.325 30 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 30 c CB 0.000 42.413 42.510 -0.162 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568