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 3kq6_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.823 175.800 0.039 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 V N 1.217 120.617 119.914 -0.856 0.000 3.063 2 V HA 0.278 4.398 4.120 0.000 0.000 0.379 2 V C 1.182 177.098 176.094 -0.297 0.000 1.310 2 V CA 0.030 62.062 62.300 -0.447 0.000 1.333 2 V CB -0.566 31.038 31.823 -0.364 0.000 1.331 2 V HN 0.746 nan 8.190 nan 0.000 0.527 3 N N 1.556 120.189 118.700 -0.112 0.000 2.096 3 N HA -0.274 4.466 4.740 0.000 0.000 0.195 3 N C 1.764 177.320 175.510 0.077 0.000 1.017 3 N CA 2.186 55.306 53.050 0.118 0.000 0.870 3 N CB -0.062 38.562 38.487 0.227 0.000 1.024 3 N HN 0.699 nan 8.380 nan 0.000 0.434 4 Q N 0.838 120.679 119.800 0.068 0.000 2.046 4 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 4 Q C 1.847 177.910 176.000 0.105 0.000 0.975 4 Q CA 1.488 57.342 55.803 0.085 0.000 0.836 4 Q CB -0.378 28.410 28.738 0.082 0.000 0.896 4 Q HN 0.501 nan 8.270 nan 0.000 0.428 5 H N 0.392 119.459 119.070 -0.006 0.000 2.387 5 H HA -0.004 4.553 4.556 0.001 0.000 0.299 5 H C 2.055 177.385 175.328 0.003 0.000 1.090 5 H CA 1.755 57.801 56.048 -0.003 0.000 1.332 5 H CB -0.137 29.595 29.762 -0.050 0.000 1.386 5 H HN 0.194 nan 8.280 nan 0.000 0.516 6 L N -1.196 120.004 121.223 -0.038 0.000 2.072 6 L HA -0.143 4.197 4.340 0.000 0.000 0.205 6 L C 2.894 179.812 176.870 0.079 0.000 1.079 6 L CA 0.997 55.821 54.840 -0.026 0.000 0.752 6 L CB -0.704 41.390 42.059 0.059 0.000 0.906 6 L HN 0.446 nan 8.230 nan 0.000 0.436 7 C N 0.804 120.155 119.300 0.085 0.000 2.413 7 C HA -0.126 4.334 4.460 0.000 0.000 0.277 7 C C 2.902 177.938 174.990 0.077 0.000 1.265 7 C CA 0.992 60.069 59.018 0.098 0.000 1.752 7 C CB -1.274 26.505 27.740 0.065 0.000 1.998 7 C HN 0.646 nan 8.230 nan 0.000 0.489 8 G N -0.520 108.294 108.800 0.024 0.000 2.440 8 G HA2 -0.278 3.683 3.960 0.000 0.000 0.218 8 G HA3 -0.278 3.683 3.960 0.000 0.000 0.218 8 G C 1.927 176.716 174.900 -0.186 0.000 1.154 8 G CA 1.308 46.395 45.100 -0.022 0.000 0.767 8 G HN 0.623 nan 8.290 nan 0.000 0.552 9 S N -0.263 115.310 115.700 -0.212 0.000 2.359 9 S HA -0.189 4.282 4.470 0.000 0.000 0.224 9 S C 2.167 176.618 174.600 -0.248 0.000 1.035 9 S CA 1.651 59.687 58.200 -0.273 0.000 1.018 9 S CB -0.519 62.495 63.200 -0.310 0.000 0.876 9 S HN 0.605 nan 8.310 nan 0.000 0.448 10 H N 0.654 119.651 119.070 -0.121 0.000 2.357 10 H HA 0.034 4.591 4.556 0.000 0.000 0.301 10 H C 2.280 177.547 175.328 -0.101 0.000 1.082 10 H CA 1.508 57.505 56.048 -0.086 0.000 1.342 10 H CB -0.390 29.341 29.762 -0.051 0.000 1.389 10 H HN 0.362 nan 8.280 nan 0.000 0.511 11 L N 0.809 122.038 121.223 0.010 0.000 2.012 11 L HA -0.188 4.152 4.340 0.000 0.000 0.210 11 L C 2.888 179.652 176.870 -0.175 0.000 1.073 11 L CA 1.458 56.264 54.840 -0.056 0.000 0.748 11 L CB -0.465 41.589 42.059 -0.009 0.000 0.891 11 L HN 0.180 nan 8.230 nan 0.000 0.431 12 V N -3.274 116.476 119.914 -0.273 0.000 2.490 12 V HA -0.202 3.918 4.120 0.000 0.000 0.250 12 V C 2.173 178.173 176.094 -0.157 0.000 1.061 12 V CA 1.590 63.715 62.300 -0.291 0.000 1.064 12 V CB -0.652 30.996 31.823 -0.291 0.000 0.670 12 V HN 0.311 nan 8.190 nan 0.000 0.461 13 E N 1.411 121.545 120.200 -0.111 0.000 2.106 13 E HA 0.029 4.379 4.350 0.000 0.000 0.192 13 E C 2.313 178.926 176.600 0.023 0.000 0.984 13 E CA 1.716 58.099 56.400 -0.029 0.000 0.806 13 E CB -0.738 28.918 29.700 -0.073 0.000 0.750 13 E HN 0.722 nan 8.360 nan 0.000 0.458 14 A N 0.269 123.064 122.820 -0.043 0.000 1.930 14 A HA -0.098 4.222 4.320 0.000 0.000 0.217 14 A C 2.142 179.654 177.584 -0.120 0.000 1.175 14 A CA 0.913 52.922 52.037 -0.046 0.000 0.627 14 A CB -0.544 18.433 19.000 -0.039 0.000 0.815 14 A HN 0.210 nan 8.150 nan 0.000 0.443 15 L N -1.827 119.229 121.223 -0.278 0.000 2.093 15 L HA -0.183 4.157 4.340 0.000 0.000 0.208 15 L C 2.579 179.252 176.870 -0.329 0.000 1.085 15 L CA 1.651 56.185 54.840 -0.510 0.000 0.755 15 L CB -0.700 40.623 42.059 -1.225 0.000 0.904 15 L HN 0.618 nan 8.230 nan 0.000 0.435 16 Y N 1.050 121.219 120.300 -0.219 0.000 2.114 16 Y HA -0.278 4.273 4.550 0.002 0.000 0.282 16 Y C 2.266 178.189 175.900 0.038 0.000 1.165 16 Y CA 1.653 59.806 58.100 0.088 0.000 1.148 16 Y CB -0.315 38.198 38.460 0.089 0.000 0.972 16 Y HN 0.000 nan 8.280 nan 0.000 0.504 17 L N -1.272 119.855 121.223 -0.161 0.000 2.072 17 L HA -0.166 4.174 4.340 0.000 0.000 0.205 17 L C 2.381 179.144 176.870 -0.179 0.000 1.079 17 L CA 1.041 55.739 54.840 -0.236 0.000 0.752 17 L CB -0.742 41.288 42.059 -0.048 0.000 0.906 17 L HN 0.117 nan 8.230 nan 0.000 0.436 18 V N -0.875 118.967 119.914 -0.120 0.000 2.307 18 V HA -0.271 3.849 4.120 0.000 0.000 0.245 18 V C 2.494 178.546 176.094 -0.069 0.000 1.045 18 V CA 1.756 64.005 62.300 -0.085 0.000 1.024 18 V CB -0.374 31.404 31.823 -0.075 0.000 0.651 18 V HN 0.549 nan 8.190 nan 0.000 0.449 19 C N -0.444 118.822 119.300 -0.057 0.000 2.467 19 C HA 0.362 4.823 4.460 0.000 0.000 0.279 19 C C 2.074 177.063 174.990 -0.002 0.000 1.347 19 C CA 0.131 59.160 59.018 0.019 0.000 1.748 19 C CB -1.299 26.531 27.740 0.149 0.000 1.977 19 C HN 0.823 nan 8.230 nan 0.000 0.501 20 G N 1.177 109.925 108.800 -0.086 0.000 2.611 20 G HA2 -0.353 3.607 3.960 0.000 0.000 0.301 20 G HA3 -0.353 3.607 3.960 0.000 0.000 0.301 20 G C 0.647 175.530 174.900 -0.029 0.000 1.233 20 G CA 0.763 45.791 45.100 -0.120 0.000 0.993 20 G HN 0.511 nan 8.290 nan 0.000 0.553 21 E N 0.665 120.856 120.200 -0.015 0.000 2.265 21 E HA -0.099 4.251 4.350 0.000 0.000 0.196 21 E C 2.641 179.261 176.600 0.033 0.000 0.996 21 E CA 1.014 57.420 56.400 0.010 0.000 0.832 21 E CB -0.098 29.606 29.700 0.007 0.000 0.756 21 E HN 0.506 nan 8.360 nan 0.000 0.491 22 R N 0.556 121.083 120.500 0.046 0.000 2.193 22 R HA -0.020 4.320 4.340 0.000 0.000 0.229 22 R C 1.140 177.506 176.300 0.110 0.000 1.110 22 R CA 0.506 56.650 56.100 0.074 0.000 0.988 22 R CB -0.340 30.006 30.300 0.077 0.000 0.871 22 R HN 0.176 nan 8.270 nan 0.000 0.458 23 G N 0.694 109.570 108.800 0.127 0.000 2.877 23 G HA2 -0.243 3.717 3.960 0.000 0.000 0.279 23 G HA3 -0.243 3.717 3.960 0.000 0.000 0.279 23 G C -0.336 174.726 174.900 0.269 0.000 1.431 23 G CA -0.031 45.136 45.100 0.112 0.000 0.883 23 G HN 0.380 nan 8.290 nan 0.000 0.547 24 F N -3.428 116.564 119.950 0.070 0.000 2.741 24 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 24 F C -1.365 174.501 175.800 0.110 0.000 1.149 24 F CA -2.161 55.939 58.000 0.166 0.000 0.930 24 F CB 0.748 39.831 39.000 0.139 0.000 1.312 24 F HN 0.555 nan 8.300 nan 0.000 0.450 25 F N 2.024 122.124 119.950 0.250 0.000 2.458 25 F HA 0.500 5.027 4.527 0.000 0.000 0.336 25 F C -1.009 175.007 175.800 0.360 0.000 1.114 25 F CA -1.043 57.053 58.000 0.160 0.000 0.987 25 F CB 1.706 40.758 39.000 0.086 0.000 1.130 25 F HN 0.582 nan 8.300 nan 0.000 0.458 26 Y N 2.257 122.740 120.300 0.305 0.000 2.345 26 Y HA 0.481 5.031 4.550 -0.000 0.000 0.331 26 Y C -0.635 175.377 175.900 0.185 0.000 0.959 26 Y CA -0.840 57.429 58.100 0.283 0.000 1.204 26 Y CB 1.105 39.745 38.460 0.300 0.000 1.135 26 Y HN 0.522 nan 8.280 nan 0.000 0.477 27 T N 9.028 123.360 114.554 -0.369 0.000 2.963 27 T HA 0.198 4.548 4.350 0.000 0.000 0.343 27 T C -1.752 172.636 174.700 -0.520 0.000 1.146 27 T CA -1.227 60.688 62.100 -0.308 0.000 1.016 27 T CB 1.125 69.937 68.868 -0.094 0.000 1.046 27 T HN 0.518 nan 8.240 nan 0.000 0.496 28 P HA -0.124 nan 4.420 nan 0.000 0.220 28 P C 0.588 177.798 177.300 -0.150 0.000 1.144 28 P CA 0.911 63.800 63.100 -0.352 0.000 0.800 28 P CB 0.635 32.293 31.700 -0.070 0.000 0.772 29 K N -0.546 119.783 120.400 -0.120 0.000 2.488 29 K HA 0.273 4.593 4.320 0.000 0.000 0.255 29 K C -0.079 176.485 176.600 -0.061 0.000 1.036 29 K CA -0.069 56.181 56.287 -0.061 0.000 0.990 29 K CB 0.253 32.731 32.500 -0.038 0.000 1.304 29 K HN -0.108 nan 8.250 nan 0.000 0.505 30 T N 0.000 114.533 114.554 -0.035 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 30 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658