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 1rh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALAQXKKEI AYLLAKXKAE ILAALKKXKQ EIA 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 A N 0.321 123.141 122.820 -0.001 0.000 1.908 2 A HA -0.152 nan 4.320 nan 0.000 0.218 2 A C 1.621 179.206 177.584 0.002 0.000 1.181 2 A CA 2.326 54.363 52.037 -0.000 0.000 0.627 2 A CB -1.134 17.866 19.000 0.000 0.000 0.818 2 A HN 0.208 8.357 8.150 -0.001 0.000 0.445 3 L N -2.010 119.214 121.223 0.002 0.000 2.012 3 L HA -0.305 nan 4.340 nan 0.000 0.210 3 L C 2.240 179.113 176.870 0.005 0.000 1.073 3 L CA 2.007 56.849 54.840 0.004 0.000 0.748 3 L CB -0.273 41.788 42.059 0.004 0.000 0.891 3 L HN -0.250 7.981 8.230 0.002 0.000 0.431 4 A N -3.177 119.645 122.820 0.004 0.000 1.969 4 A HA -0.241 nan 4.320 nan 0.000 0.218 4 A C 0.653 178.240 177.584 0.004 0.000 1.169 4 A CA 1.586 53.626 52.037 0.004 0.000 0.635 4 A CB -0.501 18.500 19.000 0.002 0.000 0.810 4 A HN -0.549 7.602 8.150 0.002 0.000 0.445 8 K N 1.263 121.679 120.400 0.027 0.000 2.063 8 K HA -0.321 nan 4.320 nan 0.000 0.208 8 K C 2.017 178.654 176.600 0.061 0.000 1.048 8 K CA 2.755 59.063 56.287 0.035 0.000 0.928 8 K CB 0.241 32.748 32.500 0.012 0.000 0.713 8 K HN -0.001 8.260 8.250 0.018 0.000 0.442 9 E N -1.047 119.184 120.200 0.051 0.000 2.072 9 E HA -0.294 nan 4.350 nan 0.000 0.191 9 E C 2.573 179.245 176.600 0.120 0.000 0.985 9 E CA 3.122 59.571 56.400 0.082 0.000 0.801 9 E CB -0.218 29.509 29.700 0.045 0.000 0.750 9 E HN -0.455 7.924 8.360 0.031 0.000 0.452 10 I N -0.556 120.059 120.570 0.075 0.000 2.226 10 I HA -0.417 nan 4.170 nan 0.000 0.245 10 I C 1.573 177.727 176.117 0.062 0.000 1.100 10 I CA 3.510 64.845 61.300 0.059 0.000 1.374 10 I CB -0.339 37.682 38.000 0.035 0.000 1.057 10 I HN -0.381 7.862 8.210 0.055 0.000 0.413 11 A N -0.000 122.861 122.820 0.070 0.000 1.908 11 A HA -0.353 nan 4.320 nan 0.000 0.218 11 A C 1.709 179.345 177.584 0.088 0.000 1.181 11 A CA 3.232 55.307 52.037 0.064 0.000 0.627 11 A CB -1.144 17.895 19.000 0.066 0.000 0.818 11 A HN 0.027 8.217 8.150 0.067 0.000 0.445 12 Y N -0.622 119.678 120.300 -0.000 0.000 2.181 12 Y HA -0.387 4.163 4.550 -0.000 0.000 0.288 12 Y C 1.692 177.592 175.900 -0.000 0.000 1.146 12 Y CA 3.263 61.363 58.100 -0.000 0.000 1.164 12 Y CB 0.080 38.540 38.460 -0.000 0.000 0.982 12 Y HN -0.484 7.937 8.280 0.236 0.000 0.515 13 L N -2.876 118.336 121.223 -0.018 0.000 2.093 13 L HA -0.394 nan 4.340 nan 0.000 0.208 13 L C 1.786 178.581 176.870 -0.125 0.000 1.085 13 L CA 2.841 57.615 54.840 -0.110 0.000 0.755 13 L CB -0.263 41.800 42.059 0.007 0.000 0.904 13 L HN -0.550 7.684 8.230 0.137 0.078 0.435 14 L N -3.278 117.904 121.223 -0.070 0.000 2.012 14 L HA -0.364 nan 4.340 nan 0.000 0.210 14 L C 1.913 178.729 176.870 -0.090 0.000 1.073 14 L CA 2.791 57.595 54.840 -0.059 0.000 0.748 14 L CB -0.120 41.923 42.059 -0.027 0.000 0.891 14 L HN 0.006 8.218 8.230 -0.030 0.000 0.431 15 A N -2.447 120.303 122.820 -0.117 0.000 1.933 15 A HA -0.279 nan 4.320 nan 0.000 0.218 15 A C 0.348 177.825 177.584 -0.178 0.000 1.175 15 A CA 2.195 54.158 52.037 -0.123 0.000 0.628 15 A CB -0.504 18.432 19.000 -0.108 0.000 0.814 15 A HN -0.369 7.716 8.150 -0.109 0.000 0.444 19 A N 0.695 123.482 122.820 -0.054 0.000 1.908 19 A HA -0.305 nan 4.320 nan 0.000 0.218 19 A C 1.701 179.262 177.584 -0.038 0.000 1.181 19 A CA 2.987 54.997 52.037 -0.045 0.000 0.627 19 A CB -0.139 18.828 19.000 -0.054 0.000 0.818 19 A HN 0.126 8.233 8.150 -0.071 0.000 0.445 20 E N -1.752 118.421 120.200 -0.044 0.000 2.106 20 E HA -0.340 nan 4.350 nan 0.000 0.192 20 E C 2.483 179.068 176.600 -0.026 0.000 0.984 20 E CA 2.893 59.273 56.400 -0.034 0.000 0.806 20 E CB -0.168 29.509 29.700 -0.038 0.000 0.750 20 E HN -0.418 7.908 8.360 -0.057 0.000 0.458 21 I N -0.044 120.510 120.570 -0.027 0.000 2.286 21 I HA -0.386 nan 4.170 nan 0.000 0.245 21 I C 1.797 177.904 176.117 -0.017 0.000 1.104 21 I CA 3.452 64.740 61.300 -0.020 0.000 1.397 21 I CB -0.132 37.855 38.000 -0.021 0.000 1.072 21 I HN -0.843 7.347 8.210 -0.032 0.000 0.417 22 L N -1.661 119.550 121.223 -0.019 0.000 2.217 22 L HA -0.350 nan 4.340 nan 0.000 0.211 22 L C 1.888 178.750 176.870 -0.013 0.000 1.107 22 L CA 2.680 57.511 54.840 -0.015 0.000 0.783 22 L CB -0.900 41.150 42.059 -0.015 0.000 0.919 22 L HN 0.001 8.218 8.230 -0.023 0.000 0.442 23 A N -0.173 122.638 122.820 -0.015 0.000 1.858 23 A HA -0.375 nan 4.320 nan 0.000 0.216 23 A C 1.697 179.275 177.584 -0.010 0.000 1.190 23 A CA 3.241 55.271 52.037 -0.012 0.000 0.617 23 A CB -1.124 17.868 19.000 -0.013 0.000 0.827 23 A HN 0.096 8.129 8.150 -0.018 0.106 0.443 24 A N -1.588 121.226 122.820 -0.011 0.000 1.933 24 A HA -0.186 nan 4.320 nan 0.000 0.218 24 A C 1.768 179.347 177.584 -0.008 0.000 1.175 24 A CA 2.585 54.617 52.037 -0.009 0.000 0.628 24 A CB -0.744 18.250 19.000 -0.009 0.000 0.814 24 A HN -0.572 7.571 8.150 -0.013 0.000 0.444 25 L N -2.303 118.915 121.223 -0.008 0.000 2.046 25 L HA -0.280 nan 4.340 nan 0.000 0.208 25 L C 2.003 178.869 176.870 -0.006 0.000 1.077 25 L CA 2.583 57.419 54.840 -0.007 0.000 0.747 25 L CB 0.065 42.119 42.059 -0.008 0.000 0.896 25 L HN -0.183 8.041 8.230 -0.010 0.000 0.432 26 K N -1.356 119.040 120.400 -0.006 0.000 2.148 26 K HA -0.302 nan 4.320 nan 0.000 0.204 26 K C 1.145 177.742 176.600 -0.005 0.000 1.050 26 K CA 2.645 58.928 56.287 -0.005 0.000 0.942 26 K CB -0.113 32.383 32.500 -0.005 0.000 0.724 26 K HN -0.292 7.953 8.250 -0.007 0.000 0.446 30 Q N 1.085 120.884 119.800 -0.003 0.000 2.083 30 Q HA -0.255 nan 4.340 nan 0.000 0.198 30 Q C 1.345 177.344 176.000 -0.002 0.000 0.969 30 Q CA 2.786 58.587 55.803 -0.002 0.000 0.838 30 Q CB 0.470 29.206 28.738 -0.002 0.000 0.900 30 Q HN 0.003 8.271 8.270 -0.003 0.000 0.436 31 E N -0.187 120.011 120.200 -0.002 0.000 2.049 31 E HA -0.311 nan 4.350 nan 0.000 0.198 31 E C 1.592 178.191 176.600 -0.002 0.000 1.007 31 E CA 2.836 59.235 56.400 -0.002 0.000 0.809 31 E CB -0.334 29.364 29.700 -0.002 0.000 0.749 31 E HN -0.264 8.095 8.360 -0.003 0.000 0.450 32 I N -0.463 120.106 120.570 -0.002 0.000 2.202 32 I HA -0.205 nan 4.170 nan 0.000 0.242 32 I C 1.147 177.263 176.117 -0.002 0.000 1.091 32 I CA 0.853 62.152 61.300 -0.002 0.000 1.368 32 I CB 0.285 38.284 38.000 -0.002 0.000 1.058 32 I HN -0.317 7.891 8.210 -0.002 0.000 0.410 33 A N 0.000 122.819 122.820 -0.002 0.000 2.254 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 33 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 33 A HN 0.000 8.149 8.150 -0.002 0.000 0.486