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 1u9g_1_A DATA FIRST_RESID 10 DATA SEQUENCE EEILSKLYHI ENELARIKKL L 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.630 176.600 0.050 0.000 1.382 10 E CA 0.000 56.426 56.400 0.044 0.000 0.976 10 E CB 0.000 29.721 29.700 0.036 0.000 0.812 11 E N 1.556 121.778 120.200 0.036 0.000 2.047 11 E HA -0.049 4.322 4.350 0.035 0.000 0.191 11 E C 2.095 178.721 176.600 0.043 0.000 0.987 11 E CA 1.231 57.652 56.400 0.036 0.000 0.799 11 E CB -0.004 29.710 29.700 0.023 0.000 0.752 11 E HN 0.156 nan 8.360 nan 0.000 0.449 12 I N 0.720 121.310 120.570 0.033 0.000 2.226 12 I HA -0.255 3.935 4.170 0.035 0.000 0.245 12 I C 2.477 178.614 176.117 0.033 0.000 1.100 12 I CA 0.514 61.831 61.300 0.027 0.000 1.374 12 I CB -0.177 37.831 38.000 0.013 0.000 1.057 12 I HN 0.254 nan 8.210 nan 0.000 0.413 13 L N 0.026 121.274 121.223 0.041 0.000 2.046 13 L HA -0.196 4.164 4.340 0.035 0.000 0.208 13 L C 2.621 179.582 176.870 0.151 0.000 1.077 13 L CA 1.919 56.785 54.840 0.045 0.000 0.747 13 L CB -0.700 41.397 42.059 0.063 0.000 0.896 13 L HN 0.172 nan 8.230 nan 0.000 0.432 14 S N -0.976 114.832 115.700 0.180 0.000 2.368 14 S HA -0.171 4.320 4.470 0.035 0.000 0.225 14 S C 2.044 176.762 174.600 0.197 0.000 1.030 14 S CA 1.149 59.479 58.200 0.217 0.000 0.999 14 S CB -0.225 63.040 63.200 0.108 0.000 0.844 14 S HN 0.430 nan 8.310 nan 0.000 0.459 15 K N 1.141 121.618 120.400 0.129 0.000 2.148 15 K HA 0.094 4.435 4.320 0.035 0.000 0.204 15 K C 2.081 178.759 176.600 0.129 0.000 1.050 15 K CA 0.776 57.142 56.287 0.131 0.000 0.942 15 K CB -0.765 31.784 32.500 0.083 0.000 0.724 15 K HN 0.435 nan 8.250 nan 0.000 0.446 16 L N -0.617 120.648 121.223 0.070 0.000 2.072 16 L HA -0.139 4.222 4.340 0.035 0.000 0.205 16 L C 2.374 179.245 176.870 0.001 0.000 1.079 16 L CA 1.151 55.988 54.840 -0.004 0.000 0.752 16 L CB -0.616 41.392 42.059 -0.086 0.000 0.906 16 L HN 0.065 nan 8.230 nan 0.000 0.436 17 Y N -0.623 119.705 120.300 0.046 0.000 2.081 17 Y HA -0.374 4.196 4.550 0.034 0.000 0.280 17 Y C 2.950 178.897 175.900 0.078 0.000 1.163 17 Y CA 1.925 60.055 58.100 0.051 0.000 1.135 17 Y CB -0.409 38.083 38.460 0.053 0.000 0.970 17 Y HN 0.204 nan 8.280 nan 0.000 0.498 18 H N 0.029 119.204 119.070 0.175 0.000 2.319 18 H HA -0.186 4.370 4.556 0.001 0.000 0.299 18 H C 2.047 177.413 175.328 0.063 0.000 1.092 18 H CA 2.209 58.314 56.048 0.094 0.000 1.302 18 H CB -0.534 29.268 29.762 0.066 0.000 1.373 18 H HN 0.308 nan 8.280 nan 0.000 0.497 19 I N 0.195 120.739 120.570 -0.043 0.000 2.142 19 I HA -0.250 3.941 4.170 0.035 0.000 0.240 19 I C 2.649 178.713 176.117 -0.089 0.000 1.078 19 I CA 1.728 62.963 61.300 -0.109 0.000 1.343 19 I CB -0.362 37.619 38.000 -0.032 0.000 1.046 19 I HN 0.426 nan 8.210 nan 0.000 0.405 20 E N 1.001 121.179 120.200 -0.035 0.000 2.097 20 E HA -0.266 4.105 4.350 0.035 0.000 0.196 20 E C 1.869 178.460 176.600 -0.014 0.000 1.000 20 E CA 1.855 58.242 56.400 -0.021 0.000 0.804 20 E CB -0.096 29.597 29.700 -0.010 0.000 0.740 20 E HN 0.584 nan 8.360 nan 0.000 0.454 21 N N 0.009 118.709 118.700 -0.000 0.000 2.080 21 N HA -0.150 4.611 4.740 0.035 0.000 0.189 21 N C 1.761 177.234 175.510 -0.061 0.000 1.036 21 N CA 0.998 54.048 53.050 -0.001 0.000 0.846 21 N CB -0.072 38.447 38.487 0.054 0.000 1.015 21 N HN 0.161 nan 8.380 nan 0.000 0.423 22 E N 0.686 120.789 120.200 -0.162 0.000 2.171 22 E HA -0.189 4.181 4.350 0.035 0.000 0.197 22 E C 1.807 178.358 176.600 -0.081 0.000 0.997 22 E CA 0.839 57.146 56.400 -0.154 0.000 0.810 22 E CB -0.021 29.534 29.700 -0.242 0.000 0.738 22 E HN 0.387 nan 8.360 nan 0.000 0.467 23 L N -0.295 120.888 121.223 -0.066 0.000 2.162 23 L HA 0.001 4.362 4.340 0.035 0.000 0.205 23 L C 2.480 179.335 176.870 -0.026 0.000 1.086 23 L CA 0.578 55.394 54.840 -0.041 0.000 0.778 23 L CB -0.253 41.784 42.059 -0.037 0.000 0.928 23 L HN 0.110 nan 8.230 nan 0.000 0.446 24 A N 0.664 123.472 122.820 -0.020 0.000 1.972 24 A HA -0.238 4.103 4.320 0.035 0.000 0.219 24 A C 2.652 180.231 177.584 -0.008 0.000 1.169 24 A CA 2.103 54.135 52.037 -0.009 0.000 0.635 24 A CB -0.739 18.261 19.000 0.001 0.000 0.810 24 A HN 0.380 nan 8.150 nan 0.000 0.446 25 R N 0.125 120.617 120.500 -0.013 0.000 2.082 25 R HA -0.027 4.334 4.340 0.035 0.000 0.228 25 R C 2.110 178.404 176.300 -0.011 0.000 1.140 25 R CA 1.631 57.725 56.100 -0.009 0.000 0.920 25 R CB -1.550 28.743 30.300 -0.012 0.000 0.828 25 R HN 0.558 nan 8.270 nan 0.000 0.430 26 I N 0.805 121.365 120.570 -0.016 0.000 2.182 26 I HA -0.345 3.846 4.170 0.035 0.000 0.248 26 I C 2.543 178.654 176.117 -0.010 0.000 1.073 26 I CA 2.283 63.575 61.300 -0.014 0.000 1.335 26 I CB -0.405 37.584 38.000 -0.019 0.000 1.031 26 I HN 0.418 nan 8.210 nan 0.000 0.420 27 K N 0.636 121.029 120.400 -0.011 0.000 2.345 27 K HA -0.125 4.216 4.320 0.035 0.000 0.247 27 K C 2.084 178.680 176.600 -0.005 0.000 0.935 27 K CA 1.834 58.117 56.287 -0.008 0.000 1.019 27 K CB -0.889 31.607 32.500 -0.008 0.000 1.182 27 K HN 0.335 nan 8.250 nan 0.000 0.677 28 K N -1.467 118.931 120.400 -0.003 0.000 2.555 28 K HA -0.334 4.007 4.320 0.035 0.000 0.205 28 K C 2.072 178.671 176.600 -0.002 0.000 0.745 28 K CA 4.032 60.318 56.287 -0.002 0.000 1.091 28 K CB -2.606 29.894 32.500 -0.000 0.000 1.174 28 K HN 1.571 nan 8.250 nan 0.000 0.617 29 L N 0.777 121.999 121.223 -0.002 0.000 3.499 29 L HA 0.636 4.997 4.340 0.035 0.000 0.265 29 L C 0.938 177.807 176.870 -0.003 0.000 1.324 29 L CA 1.531 56.370 54.840 -0.002 0.000 1.067 29 L CB -1.483 40.575 42.059 -0.002 0.000 1.487 29 L HN 0.563 nan 8.230 nan 0.000 0.415 30 L N 0.000 121.222 121.223 -0.002 0.000 2.949 30 L HA 0.000 4.361 4.340 0.035 0.000 0.249 30 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 30 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502