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 2fhw_1_B DATA FIRST_RESID 1 DATA SEQUENCE RAAPYGVRLC GREFIRAVIF TCGGSRW 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 R HA 0.000 4.347 4.340 0.011 0.000 0.208 1 R C 0.000 176.305 176.300 0.008 0.000 0.893 1 R CA 0.000 56.106 56.100 0.011 0.000 0.921 1 R CB 0.000 30.308 30.300 0.013 0.000 0.687 2 A N 2.008 124.830 122.820 0.003 0.000 3.540 2 A HA 0.874 5.186 4.320 -0.013 0.000 0.180 2 A C -1.541 176.029 177.584 -0.023 0.000 1.231 2 A CA -0.161 51.867 52.037 -0.015 0.000 0.873 2 A CB 1.070 20.053 19.000 -0.028 0.000 1.548 2 A HN 0.778 8.933 8.150 0.008 0.000 0.570 3 A N 0.658 123.417 122.820 -0.101 0.000 2.477 3 A HA 0.134 4.412 4.320 -0.071 0.000 0.246 3 A C -1.555 175.979 177.584 -0.083 0.000 1.078 3 A CA -0.991 50.928 52.037 -0.196 0.000 0.770 3 A CB -0.289 18.339 19.000 -0.620 0.000 1.011 3 A HN 0.215 8.290 8.150 -0.124 0.000 0.494 4 P HA 0.001 4.494 4.420 0.122 0.000 0.238 4 P C -1.704 175.816 177.300 0.365 0.000 1.714 4 P CA 0.051 63.253 63.100 0.170 0.000 0.908 4 P CB -1.331 30.461 31.700 0.153 0.000 1.893 5 Y N -0.334 120.011 120.300 0.075 0.000 2.532 5 Y HA 0.142 4.732 4.550 0.067 0.000 0.283 5 Y C -0.214 175.716 175.900 0.051 0.000 1.181 5 Y CA -1.721 56.416 58.100 0.062 0.000 1.256 5 Y CB 0.162 38.653 38.460 0.052 0.000 1.112 5 Y HN 0.066 8.380 8.280 0.220 0.098 0.521 6 G N -1.174 107.746 108.800 0.198 0.000 3.813 6 G HA2 -0.108 3.915 3.960 0.105 0.000 0.234 6 G HA3 -0.108 3.919 3.960 0.113 0.000 0.234 6 G C -1.905 173.050 174.900 0.093 0.000 3.831 6 G CA 0.351 45.524 45.100 0.122 0.000 0.585 6 G HN 0.016 8.331 8.290 0.202 0.097 0.267 7 V N -4.390 115.580 119.914 0.093 0.000 3.080 7 V HA 0.496 4.649 4.120 0.055 0.000 0.311 7 V C -1.436 174.696 176.094 0.064 0.000 1.389 7 V CA -2.827 59.514 62.300 0.068 0.000 1.049 7 V CB 2.167 34.027 31.823 0.062 0.000 1.078 7 V HN -0.548 7.709 8.190 0.111 0.000 0.468 8 R N 0.270 120.798 120.500 0.047 0.000 2.265 8 R HA 0.255 4.618 4.340 0.038 0.000 0.314 8 R C -1.125 175.204 176.300 0.049 0.000 1.053 8 R CA -0.410 55.713 56.100 0.038 0.000 0.931 8 R CB 0.321 30.632 30.300 0.019 0.000 1.024 8 R HN 0.044 8.337 8.270 0.040 0.000 0.457 9 L N 3.941 125.203 121.223 0.066 0.000 2.372 9 L HA 0.214 4.597 4.340 0.071 0.000 0.274 9 L C -0.986 175.926 176.870 0.069 0.000 0.988 9 L CA -1.320 53.580 54.840 0.100 0.000 0.833 9 L CB 1.412 43.597 42.059 0.210 0.000 1.236 9 L HN 0.269 8.533 8.230 0.056 0.000 0.410 10 C N 3.743 123.069 119.300 0.045 0.000 2.298 10 C HA 0.225 4.666 4.460 -0.031 0.000 0.323 10 C C 0.890 175.902 174.990 0.037 0.000 1.284 10 C CA -0.974 58.050 59.018 0.009 0.000 1.577 10 C CB 1.293 29.027 27.740 -0.009 0.000 2.249 10 C HN 0.724 8.979 8.230 0.041 0.000 0.497 11 G N 6.252 115.073 108.800 0.036 0.000 2.752 11 G HA2 -0.534 3.470 3.960 0.074 0.000 0.349 11 G HA3 -0.534 3.441 3.960 0.025 0.000 0.349 11 G C 0.470 175.431 174.900 0.102 0.000 1.181 11 G CA 2.264 47.403 45.100 0.065 0.000 0.949 11 G HN 0.555 8.828 8.290 -0.028 0.000 0.562 12 R N 4.106 124.626 120.500 0.033 0.000 2.127 12 R HA -0.308 4.023 4.340 -0.016 0.000 0.238 12 R C 2.160 178.443 176.300 -0.029 0.000 1.134 12 R CA 2.754 58.849 56.100 -0.008 0.000 0.975 12 R CB -0.601 29.683 30.300 -0.027 0.000 0.865 12 R HN 0.094 8.374 8.270 0.017 0.000 0.447 13 E N -0.544 119.656 120.200 0.000 0.000 2.152 13 E HA -0.229 4.065 4.350 -0.093 0.000 0.192 13 E C 2.127 178.738 176.600 0.019 0.000 0.983 13 E CA 2.163 58.550 56.400 -0.023 0.000 0.818 13 E CB -0.704 28.998 29.700 0.003 0.000 0.758 13 E HN -0.060 8.208 8.360 0.021 0.104 0.467 14 F N 1.685 121.591 119.950 -0.073 0.000 2.075 14 F HA -0.283 4.219 4.527 -0.041 0.000 0.297 14 F C 1.532 177.285 175.800 -0.078 0.000 1.113 14 F CA 2.623 60.587 58.000 -0.059 0.000 1.218 14 F CB -0.051 38.918 39.000 -0.051 0.000 0.984 14 F HN -0.975 7.335 8.300 0.213 0.117 0.472 15 I N -1.090 119.348 120.570 -0.221 0.000 2.127 15 I HA -0.648 3.177 4.170 -0.575 0.000 0.241 15 I C 2.079 178.009 176.117 -0.313 0.000 1.075 15 I CA 4.290 65.376 61.300 -0.356 0.000 1.334 15 I CB -0.437 37.445 38.000 -0.198 0.000 1.040 15 I HN -0.040 8.189 8.210 0.032 0.000 0.405 16 R N -2.037 118.311 120.500 -0.252 0.000 2.120 16 R HA -0.362 3.823 4.340 -0.258 0.000 0.234 16 R C 2.453 178.553 176.300 -0.333 0.000 1.123 16 R CA 1.902 57.806 56.100 -0.328 0.000 0.975 16 R CB -1.120 28.916 30.300 -0.439 0.000 0.866 16 R HN -0.155 7.995 8.270 -0.200 0.000 0.446 17 A N -0.245 122.437 122.820 -0.231 0.000 1.930 17 A HA -0.181 4.140 4.320 0.001 0.000 0.217 17 A C 2.266 179.850 177.584 0.001 0.000 1.175 17 A CA 3.104 55.105 52.037 -0.061 0.000 0.627 17 A CB -1.010 17.988 19.000 -0.002 0.000 0.815 17 A HN 0.061 7.875 8.150 -0.218 0.205 0.443 18 V N 0.420 120.226 119.914 -0.180 0.000 2.287 18 V HA -0.446 3.606 4.120 -0.113 0.000 0.248 18 V C 2.307 178.425 176.094 0.040 0.000 1.053 18 V CA 4.720 66.924 62.300 -0.161 0.000 1.027 18 V CB -0.019 31.570 31.823 -0.389 0.000 0.646 18 V HN -0.226 7.678 8.190 -0.324 0.091 0.447 19 I N -0.800 119.797 120.570 0.045 0.000 2.127 19 I HA -0.480 3.954 4.170 0.439 0.000 0.241 19 I C 2.397 178.760 176.117 0.410 0.000 1.075 19 I CA 2.154 63.621 61.300 0.279 0.000 1.334 19 I CB -1.642 36.501 38.000 0.238 0.000 1.040 19 I HN -0.377 7.773 8.210 -0.100 0.000 0.405 20 F N -0.405 119.612 119.950 0.112 0.000 2.095 20 F HA -0.390 4.274 4.527 0.127 -0.060 0.298 20 F C 2.397 178.347 175.800 0.250 0.000 1.104 20 F CA 2.860 60.949 58.000 0.147 0.000 1.232 20 F CB -1.155 37.913 39.000 0.113 0.000 0.987 20 F HN 0.576 9.010 8.300 0.414 0.114 0.475 21 T N -1.593 113.223 114.554 0.437 0.000 2.788 21 T HA -0.373 4.226 4.350 0.416 0.000 0.268 21 T C 1.776 176.540 174.700 0.107 0.000 1.044 21 T CA 3.210 65.456 62.100 0.244 0.000 1.139 21 T CB 0.057 68.946 68.868 0.034 0.000 0.867 21 T HN 0.239 8.592 8.240 0.377 0.113 0.454 22 C N -0.583 118.808 119.300 0.152 0.000 2.539 22 C HA 0.061 4.556 4.460 0.059 0.000 0.268 22 C C 0.452 175.502 174.990 0.100 0.000 1.395 22 C CA 0.427 59.516 59.018 0.119 0.000 1.757 22 C CB -0.815 27.040 27.740 0.193 0.000 1.851 22 C HN -0.267 8.075 8.230 0.203 0.009 0.545 23 G N -2.482 106.396 108.800 0.130 0.000 3.724 23 G HA2 -0.097 3.888 3.960 0.040 0.000 0.212 23 G HA3 -0.097 3.886 3.960 0.038 0.000 0.212 23 G C 0.130 175.055 174.900 0.042 0.000 0.928 23 G CA 0.080 45.218 45.100 0.064 0.000 0.879 23 G HN -0.284 7.952 8.290 0.190 0.169 0.424 24 G N 2.624 111.510 108.800 0.145 0.000 2.640 24 G HA2 -0.360 3.927 3.960 0.492 0.000 0.226 24 G HA3 -0.360 3.476 3.960 -0.206 0.000 0.226 24 G C 0.221 175.230 174.900 0.182 0.000 1.222 24 G CA 0.947 46.127 45.100 0.134 0.000 0.729 24 G HN 0.630 8.965 8.290 0.245 0.102 0.516 25 S N 0.727 116.475 115.700 0.079 0.000 2.481 25 S HA 0.222 4.765 4.470 0.122 0.000 0.243 25 S C 0.094 174.725 174.600 0.052 0.000 1.152 25 S CA 0.147 58.392 58.200 0.076 0.000 1.168 25 S CB -0.217 62.995 63.200 0.019 0.000 0.835 25 S HN -0.303 7.929 8.310 0.026 0.094 0.474 26 R N 0.496 121.050 120.500 0.091 0.000 2.146 26 R HA 0.057 4.296 4.340 -0.168 0.000 0.206 26 R C -1.490 174.767 176.300 -0.070 0.000 1.049 26 R CA 1.260 57.286 56.100 -0.124 0.000 1.029 26 R CB 0.846 30.955 30.300 -0.319 0.000 0.949 26 R HN 0.227 8.537 8.270 0.212 0.087 0.471 27 W N 0.000 121.321 121.300 0.034 0.000 2.388 27 W HA 0.000 4.673 4.660 0.022 0.000 0.303 27 W CA 0.000 57.360 57.345 0.025 0.000 1.226 27 W CB 0.000 29.467 29.460 0.011 0.000 1.126 27 W HN 0.000 8.511 8.180 0.551 0.000 0.535