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 1w8p_1_K DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.139 45.100 0.065 0.000 0.502 2 I N 0.931 121.446 120.570 -0.091 0.000 2.439 2 I HA -0.009 4.170 4.170 0.015 0.000 0.251 2 I C 2.546 178.587 176.117 -0.127 0.000 1.139 2 I CA 1.114 62.267 61.300 -0.245 0.000 1.438 2 I CB -0.069 37.492 38.000 -0.731 0.000 1.085 2 I HN 0.186 nan 8.210 nan 0.000 0.427 3 V N 1.286 121.144 119.914 -0.093 0.000 2.261 3 V HA -0.282 3.847 4.120 0.015 0.000 0.246 3 V C 2.431 178.510 176.094 -0.025 0.000 1.047 3 V CA 2.071 64.338 62.300 -0.055 0.000 1.015 3 V CB -0.846 30.951 31.823 -0.043 0.000 0.642 3 V HN 0.406 nan 8.190 nan 0.000 0.446 4 E N 0.046 120.240 120.200 -0.009 0.000 2.058 4 E HA -0.265 4.093 4.350 0.015 0.000 0.194 4 E C 2.212 178.821 176.600 0.015 0.000 0.997 4 E CA 1.658 58.062 56.400 0.006 0.000 0.801 4 E CB -0.460 29.249 29.700 0.016 0.000 0.746 4 E HN 0.667 nan 8.360 nan 0.000 0.450 5 Q N -0.970 118.848 119.800 0.029 0.000 2.170 5 Q HA -0.115 4.234 4.340 0.015 0.000 0.203 5 Q C 0.936 176.957 176.000 0.035 0.000 0.976 5 Q CA 1.592 57.425 55.803 0.050 0.000 0.858 5 Q CB 0.086 28.886 28.738 0.104 0.000 0.907 5 Q HN 0.355 nan 8.270 nan 0.000 0.433 6 c N -1.842 116.765 118.600 0.010 0.000 3.491 6 c HA 0.291 4.870 4.570 0.015 0.000 0.298 6 c C 1.629 175.716 174.090 -0.005 0.000 1.424 6 c CA -0.722 55.610 56.329 0.005 0.000 1.772 6 c CB -0.215 42.289 42.510 -0.010 0.000 2.447 6 c HN 0.566 nan 8.230 nan 0.000 0.670 7 C N 1.689 120.984 119.300 -0.010 0.000 2.697 7 C HA 0.101 4.570 4.460 0.015 0.000 0.267 7 C C 2.404 177.392 174.990 -0.003 0.000 1.278 7 C CA 1.235 60.247 59.018 -0.010 0.000 1.708 7 C CB -1.723 26.008 27.740 -0.017 0.000 1.860 7 C HN 0.829 nan 8.230 nan 0.000 0.589 8 T N -2.910 111.646 114.554 0.003 0.000 3.028 8 T HA 0.122 4.481 4.350 0.015 0.000 0.250 8 T C 0.534 175.239 174.700 0.008 0.000 0.979 8 T CA 0.357 62.459 62.100 0.005 0.000 1.004 8 T CB -0.097 68.774 68.868 0.005 0.000 1.120 8 T HN 0.379 nan 8.240 nan 0.000 0.482 9 S N 1.202 116.909 115.700 0.012 0.000 2.503 9 S HA 0.709 5.188 4.470 0.015 0.000 0.301 9 S C -0.297 174.314 174.600 0.019 0.000 1.087 9 S CA -0.987 57.222 58.200 0.015 0.000 1.042 9 S CB 1.023 64.234 63.200 0.017 0.000 1.043 9 S HN 0.379 nan 8.310 nan 0.000 0.489 10 I N 1.795 122.377 120.570 0.019 0.000 2.742 10 I HA -0.005 4.174 4.170 0.015 0.000 0.287 10 I C 0.104 176.242 176.117 0.035 0.000 1.186 10 I CA -0.083 61.231 61.300 0.024 0.000 1.417 10 I CB -0.239 37.775 38.000 0.022 0.000 1.377 10 I HN 0.619 nan 8.210 nan 0.000 0.556 11 c N 5.905 124.530 118.600 0.041 0.000 2.452 11 c HA 0.305 4.884 4.570 0.015 0.000 0.379 11 c C 0.972 175.103 174.090 0.068 0.000 1.275 11 c CA -0.723 55.643 56.329 0.062 0.000 2.056 11 c CB 0.255 42.810 42.510 0.076 0.000 2.506 11 c HN 0.889 nan 8.230 nan 0.000 0.560 12 S N 2.779 118.530 115.700 0.085 0.000 2.593 12 S HA 0.215 4.694 4.470 0.015 0.000 0.269 12 S C 0.815 175.488 174.600 0.121 0.000 1.334 12 S CA -0.525 57.742 58.200 0.111 0.000 1.015 12 S CB 0.348 63.631 63.200 0.138 0.000 0.912 12 S HN 0.535 nan 8.310 nan 0.000 0.541 13 L N 0.928 122.225 121.223 0.122 0.000 2.191 13 L HA 0.004 4.353 4.340 0.015 0.000 0.212 13 L C 2.013 178.869 176.870 -0.022 0.000 1.103 13 L CA 1.654 56.517 54.840 0.037 0.000 0.769 13 L CB -1.033 41.020 42.059 -0.011 0.000 0.908 13 L HN 0.797 nan 8.230 nan 0.000 0.438 14 Y N -1.017 119.297 120.300 0.023 0.000 2.200 14 Y HA -0.220 4.332 4.550 0.003 0.000 0.290 14 Y C 2.686 178.598 175.900 0.019 0.000 1.137 14 Y CA 1.272 59.382 58.100 0.017 0.000 1.163 14 Y CB -0.363 38.102 38.460 0.010 0.000 0.988 14 Y HN 0.216 nan 8.280 nan 0.000 0.518 15 Q N -0.133 119.769 119.800 0.170 0.000 2.170 15 Q HA -0.154 4.195 4.340 0.015 0.000 0.203 15 Q C 2.055 178.130 176.000 0.125 0.000 0.976 15 Q CA 1.097 56.969 55.803 0.115 0.000 0.858 15 Q CB -0.189 28.618 28.738 0.115 0.000 0.907 15 Q HN 0.516 nan 8.270 nan 0.000 0.433 16 L N -0.034 121.268 121.223 0.131 0.000 2.156 16 L HA -0.163 4.186 4.340 0.015 0.000 0.208 16 L C 2.226 179.186 176.870 0.151 0.000 1.095 16 L CA 0.843 55.796 54.840 0.188 0.000 0.770 16 L CB -0.278 41.843 42.059 0.103 0.000 0.914 16 L HN 0.240 nan 8.230 nan 0.000 0.439 17 E N 1.042 121.262 120.200 0.033 0.000 2.147 17 E HA -0.288 4.071 4.350 0.015 0.000 0.199 17 E C 1.755 178.332 176.600 -0.038 0.000 1.005 17 E CA 1.891 58.279 56.400 -0.020 0.000 0.810 17 E CB -0.099 29.562 29.700 -0.066 0.000 0.736 17 E HN 0.505 nan 8.360 nan 0.000 0.460 18 N N -1.241 117.398 118.700 -0.102 0.000 2.137 18 N HA -0.214 4.535 4.740 0.015 0.000 0.190 18 N C 1.139 176.440 175.510 -0.349 0.000 1.017 18 N CA 1.351 54.239 53.050 -0.269 0.000 0.859 18 N CB -0.242 37.992 38.487 -0.422 0.000 1.002 18 N HN 0.322 nan 8.380 nan 0.000 0.428 19 Y N 0.743 121.040 120.300 -0.005 0.000 2.529 19 Y HA 0.130 4.687 4.550 0.012 0.000 0.290 19 Y C 1.154 177.048 175.900 -0.011 0.000 1.177 19 Y CA -0.645 57.451 58.100 -0.007 0.000 1.305 19 Y CB -0.338 38.119 38.460 -0.006 0.000 1.047 19 Y HN 0.031 nan 8.280 nan 0.000 0.522 20 C N 1.971 121.320 119.300 0.080 0.000 2.703 20 C HA -0.000 4.469 4.460 0.015 0.000 0.411 20 C C 1.021 176.027 174.990 0.027 0.000 1.290 20 C CA -0.872 58.172 59.018 0.044 0.000 2.054 20 C CB -0.374 27.372 27.740 0.010 0.000 2.732 20 C HN 0.411 nan 8.230 nan 0.000 0.650 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.749 4.740 0.015 0.000 0.220 21 N CA 0.000 53.058 53.050 0.014 0.000 0.885 21 N CB 0.000 38.495 38.487 0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667