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 1q68_1_B DATA FIRST_RESID 7 DATA SEQUENCE SHPEDDWLEN IDVCENCHYP IVPLDGKGT 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 7 S HA 0.000 4.399 4.470 -0.119 0.000 0.327 7 S C 0.000 174.672 174.600 0.120 0.000 1.055 7 S CA 0.000 58.209 58.200 0.014 0.000 1.107 7 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 8 H N -0.742 118.319 119.070 -0.015 0.000 3.085 8 H HA 0.383 4.938 4.556 -0.001 0.000 0.356 8 H C -2.947 172.382 175.328 0.002 0.000 1.178 8 H CA -1.002 55.040 56.048 -0.009 0.000 1.214 8 H CB -0.165 29.585 29.762 -0.021 0.000 1.881 8 H HN -0.030 7.936 8.280 -0.522 0.000 0.538 9 P HA -0.041 4.405 4.420 0.044 0.000 0.265 9 P C -1.223 176.150 177.300 0.122 0.000 1.187 9 P CA -0.014 63.133 63.100 0.079 0.000 0.766 9 P CB 1.021 32.777 31.700 0.094 0.000 0.820 10 E N -0.404 119.882 120.200 0.143 0.000 2.651 10 E HA 0.062 4.572 4.350 0.267 0.000 0.208 10 E C -0.513 176.385 176.600 0.497 0.000 0.997 10 E CA -0.358 56.218 56.400 0.293 0.000 1.020 10 E CB 0.328 30.133 29.700 0.175 0.000 1.052 10 E HN 0.399 8.822 8.360 0.106 0.000 0.465 11 D N -0.657 119.913 120.400 0.284 0.000 2.380 11 D HA 0.012 4.704 4.640 0.086 0.000 0.212 11 D C 1.261 177.615 176.300 0.091 0.000 1.021 11 D CA 2.252 56.333 54.000 0.135 0.000 0.884 11 D CB 0.320 41.162 40.800 0.070 0.000 1.001 11 D HN 0.008 8.440 8.370 0.221 0.071 0.506 12 D N 0.148 120.654 120.400 0.176 0.000 2.077 12 D HA -0.232 4.662 4.640 0.067 -0.214 0.193 12 D C 2.115 178.496 176.300 0.135 0.000 0.989 12 D CA 3.467 57.547 54.000 0.133 0.000 0.831 12 D CB -0.403 40.485 40.800 0.148 0.000 0.979 12 D HN 0.195 8.696 8.370 0.218 0.000 0.449 13 W N -2.254 119.058 121.300 0.020 0.000 2.308 13 W HA -0.355 4.314 4.660 0.016 0.000 0.301 13 W C 0.366 176.891 176.519 0.011 0.000 1.220 13 W CA 1.998 59.354 57.345 0.018 0.000 1.240 13 W CB -1.062 28.414 29.460 0.026 0.000 1.142 13 W HN -0.019 8.504 8.180 0.572 0.000 0.521 14 L N -0.480 120.147 121.223 -0.993 0.000 2.017 14 L HA -0.482 3.073 4.340 -1.308 0.000 0.208 14 L C 3.005 179.623 176.870 -0.420 0.000 1.073 14 L CA 2.575 56.831 54.840 -0.973 0.000 0.745 14 L CB -0.337 41.258 42.059 -0.774 0.000 0.894 14 L HN -0.623 7.078 8.230 -0.860 0.013 0.432 15 E N -0.786 119.272 120.200 -0.237 0.000 2.110 15 E HA -0.309 3.960 4.350 -0.136 0.000 0.193 15 E C 1.379 177.918 176.600 -0.101 0.000 0.988 15 E CA 2.724 59.046 56.400 -0.131 0.000 0.804 15 E CB -0.058 29.602 29.700 -0.067 0.000 0.745 15 E HN -0.307 7.852 8.360 -0.206 0.078 0.458 16 N N -2.653 116.001 118.700 -0.077 0.000 2.327 16 N HA 0.043 4.762 4.740 -0.035 0.000 0.231 16 N C -0.558 174.927 175.510 -0.041 0.000 1.130 16 N CA -0.186 52.843 53.050 -0.034 0.000 0.845 16 N CB 0.791 39.287 38.487 0.014 0.000 1.073 16 N HN -0.527 7.799 8.380 -0.074 0.010 0.496 17 I N 1.015 121.515 120.570 -0.117 0.000 2.836 17 I HA -0.139 4.014 4.170 -0.065 -0.022 0.285 17 I C -0.830 175.254 176.117 -0.055 0.000 1.174 17 I CA 1.065 62.292 61.300 -0.121 0.000 1.405 17 I CB 0.968 38.811 38.000 -0.260 0.000 1.385 17 I HN -0.594 7.330 8.210 -0.166 0.186 0.594 18 D N 5.359 125.752 120.400 -0.013 0.000 2.374 18 D HA 0.312 4.949 4.640 -0.004 0.000 0.239 18 D C -1.871 174.439 176.300 0.016 0.000 0.991 18 D CA -1.311 52.694 54.000 0.007 0.000 0.960 18 D CB 2.608 43.426 40.800 0.031 0.000 1.284 18 D HN 0.421 8.796 8.370 0.007 0.000 0.512 19 V N -0.108 119.823 119.914 0.028 0.000 2.588 19 V HA 0.095 4.430 4.120 0.064 -0.177 0.304 19 V C -0.311 175.830 176.094 0.078 0.000 1.042 19 V CA -1.450 60.882 62.300 0.054 0.000 0.877 19 V CB 2.701 34.548 31.823 0.039 0.000 0.996 19 V HN -0.013 8.191 8.190 0.024 0.000 0.425 20 C N 7.957 127.318 119.300 0.102 0.000 2.727 20 C HA -0.084 4.421 4.460 0.074 0.000 0.401 20 C C 0.357 175.416 174.990 0.115 0.000 1.294 20 C CA 0.334 59.409 59.018 0.095 0.000 2.134 20 C CB 1.080 28.875 27.740 0.091 0.000 2.724 20 C HN 0.757 9.057 8.230 0.118 0.000 0.677 21 E N 3.606 123.857 120.200 0.085 0.000 2.511 21 E HA 0.023 4.473 4.350 0.167 0.000 0.214 21 E C -0.944 175.677 176.600 0.036 0.000 1.062 21 E CA 0.199 56.656 56.400 0.095 0.000 1.213 21 E CB -0.043 29.697 29.700 0.067 0.000 1.214 21 E HN 0.364 8.761 8.360 0.062 0.000 0.441 22 N N -1.772 116.932 118.700 0.008 0.000 2.802 22 N HA 0.085 4.770 4.740 -0.091 0.000 0.254 22 N C 0.162 175.589 175.510 -0.139 0.000 1.012 22 N CA 1.130 54.139 53.050 -0.068 0.000 0.986 22 N CB 1.010 39.473 38.487 -0.041 0.000 1.711 22 N HN -0.391 7.932 8.380 0.048 0.086 0.581 23 C N -1.319 117.929 119.300 -0.087 0.000 2.791 23 C HA 0.383 4.711 4.460 -0.220 0.000 0.270 23 C C -0.061 174.909 174.990 -0.034 0.000 1.257 23 C CA -0.382 58.538 59.018 -0.163 0.000 1.699 23 C CB -0.042 27.563 27.740 -0.226 0.000 1.904 23 C HN 0.217 8.432 8.230 -0.025 0.000 0.603 24 H N -4.824 114.259 119.070 0.021 0.000 3.047 24 H HA -0.439 4.163 4.556 0.076 0.000 0.263 24 H C -1.298 174.190 175.328 0.267 0.000 1.168 24 H CA 0.586 56.694 56.048 0.100 0.000 1.152 24 H CB -1.222 28.587 29.762 0.078 0.000 1.278 24 H HN -0.071 8.217 8.280 0.121 0.064 0.339 25 Y N -0.758 119.610 120.300 0.113 0.000 2.458 25 Y HA 0.266 4.846 4.550 0.051 0.000 0.322 25 Y C -1.804 174.120 175.900 0.041 0.000 1.259 25 Y CA -3.395 54.742 58.100 0.061 0.000 1.302 25 Y CB 0.248 38.737 38.460 0.049 0.000 1.314 25 Y HN -0.440 7.973 8.280 0.317 0.057 0.509 26 P HA 0.133 4.711 4.420 0.040 -0.134 0.284 26 P C -1.262 176.086 177.300 0.080 0.000 1.343 26 P CA -0.617 62.507 63.100 0.040 0.000 0.826 26 P CB -0.033 31.636 31.700 -0.053 0.000 0.956 27 I N 4.662 125.288 120.570 0.093 0.000 2.938 27 I HA -0.043 4.196 4.170 0.115 0.000 0.285 27 I C -1.757 174.432 176.117 0.120 0.000 1.182 27 I CA -0.099 61.263 61.300 0.104 0.000 1.388 27 I CB 1.755 39.808 38.000 0.089 0.000 1.390 27 I HN -0.119 8.141 8.210 0.084 0.000 0.600 28 V N 6.534 126.529 119.914 0.135 0.000 2.350 28 V HA 0.322 4.598 4.120 0.260 0.000 0.285 28 V C -2.075 174.100 176.094 0.135 0.000 1.014 28 V CA -2.742 59.668 62.300 0.185 0.000 0.831 28 V CB 0.590 32.525 31.823 0.187 0.000 1.000 28 V HN 0.020 8.279 8.190 0.115 0.000 0.433 29 P HA 0.107 4.571 4.420 0.074 0.000 0.271 29 P C -1.012 176.320 177.300 0.054 0.000 1.216 29 P CA -0.422 62.733 63.100 0.092 0.000 0.776 29 P CB 0.652 32.415 31.700 0.106 0.000 0.881 30 L N 3.708 124.949 121.223 0.031 0.000 2.593 30 L HA -0.158 4.184 4.340 0.005 0.000 0.287 30 L C 0.450 177.311 176.870 -0.015 0.000 1.243 30 L CA 1.546 56.390 54.840 0.007 0.000 0.890 30 L CB 0.116 42.178 42.059 0.006 0.000 1.134 30 L HN 0.185 8.436 8.230 0.035 0.000 0.502 31 D N 2.584 122.961 120.400 -0.039 0.000 2.929 31 D HA -0.013 4.587 4.640 -0.066 0.000 0.291 31 D C 0.993 177.260 176.300 -0.055 0.000 1.086 31 D CA 0.236 54.196 54.000 -0.067 0.000 0.971 31 D CB 1.191 41.921 40.800 -0.116 0.000 1.275 31 D HN 0.180 8.530 8.370 -0.034 0.000 0.469 32 G N 0.552 109.326 108.800 -0.043 0.000 3.432 32 G HA2 -0.174 3.770 3.960 -0.027 0.000 0.188 32 G HA3 -0.174 3.763 3.960 -0.038 0.000 0.188 32 G C -1.384 173.499 174.900 -0.028 0.000 2.301 32 G CA -0.129 44.950 45.100 -0.034 0.000 1.337 32 G HN -0.003 8.262 8.290 -0.041 0.000 0.406 33 K N 0.069 120.451 120.400 -0.030 0.000 2.499 33 K HA 0.300 4.607 4.320 -0.022 0.000 0.284 33 K C -1.869 174.716 176.600 -0.024 0.000 1.039 33 K CA -0.853 55.420 56.287 -0.023 0.000 0.873 33 K CB 2.093 34.583 32.500 -0.015 0.000 1.545 33 K HN -0.115 8.115 8.250 -0.034 0.000 0.402 34 G N -0.138 108.650 108.800 -0.019 0.000 5.528 34 G HA2 0.179 4.128 3.960 -0.018 0.000 0.194 34 G HA3 0.179 4.121 3.960 -0.031 0.000 0.194 34 G C -1.392 173.498 174.900 -0.016 0.000 0.679 34 G CA 0.048 45.135 45.100 -0.022 0.000 0.640 34 G HN 0.478 8.758 8.290 -0.016 0.000 0.397 35 T N 0.000 114.548 114.554 -0.011 0.000 0.000 35 T HA 0.000 4.344 4.350 -0.010 0.000 0.000 35 T CA 0.000 62.095 62.100 -0.009 0.000 0.000 35 T CB 0.000 68.864 68.868 -0.007 0.000 0.000 35 T HN 0.000 8.235 8.240 -0.009 0.000 0.000