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 2qiu_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 0.000 175.793 175.800 -0.012 0.000 0.967 1 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 2 V N 2.900 122.721 119.914 -0.155 0.000 2.558 2 V HA 0.283 4.397 4.120 -0.011 0.000 0.261 2 V C -0.687 175.426 176.094 0.031 0.000 0.958 2 V CA -0.431 61.751 62.300 -0.196 0.000 0.852 2 V CB 0.535 32.123 31.823 -0.391 0.000 1.067 2 V HN 0.485 nan 8.190 nan 0.000 0.468 3 N N 3.482 122.210 118.700 0.047 0.000 3.027 3 N HA 0.103 4.836 4.740 -0.011 0.000 0.309 3 N C -0.150 175.399 175.510 0.065 0.000 1.222 3 N CA 0.538 53.626 53.050 0.063 0.000 1.187 3 N CB 0.001 38.520 38.487 0.053 0.000 1.458 3 N HN 0.830 nan 8.380 nan 0.000 0.535 4 Q N 0.875 120.722 119.800 0.077 0.000 2.426 4 Q HA 0.139 4.473 4.340 -0.011 0.000 0.278 4 Q C -1.300 174.801 176.000 0.168 0.000 1.007 4 Q CA -0.794 55.086 55.803 0.129 0.000 0.850 4 Q CB 0.802 29.556 28.738 0.027 0.000 1.427 4 Q HN 0.496 nan 8.270 nan 0.000 0.391 5 H N 1.859 120.925 119.070 -0.006 0.000 2.928 5 H HA 0.274 4.822 4.556 -0.014 0.000 0.338 5 H C -0.651 174.679 175.328 0.004 0.000 1.047 5 H CA 0.558 56.611 56.048 0.008 0.000 1.435 5 H CB 0.237 30.006 29.762 0.011 0.000 1.428 5 H HN 0.335 nan 8.280 nan 0.000 0.590 6 L N 3.621 124.917 121.223 0.121 0.000 2.388 6 L HA 0.330 4.664 4.340 -0.011 0.000 0.267 6 L C -0.716 176.223 176.870 0.116 0.000 0.995 6 L CA -0.294 54.605 54.840 0.098 0.000 0.864 6 L CB 0.890 42.984 42.059 0.058 0.000 1.216 6 L HN 0.619 nan 8.230 nan 0.000 0.430 7 C N 1.385 120.772 119.300 0.144 0.000 2.505 7 C HA 0.877 5.331 4.460 -0.011 0.000 0.358 7 C C 1.505 176.549 174.990 0.090 0.000 1.226 7 C CA 0.335 59.431 59.018 0.130 0.000 1.900 7 C CB 1.129 28.947 27.740 0.129 0.000 2.306 7 C HN 1.066 nan 8.230 nan 0.000 0.512 8 G N 2.086 110.929 108.800 0.072 0.000 2.665 8 G HA2 -0.357 3.597 3.960 -0.011 0.000 0.326 8 G HA3 -0.357 3.597 3.960 -0.011 0.000 0.326 8 G C 1.162 175.973 174.900 -0.147 0.000 1.231 8 G CA 1.305 46.401 45.100 -0.007 0.000 0.992 8 G HN 1.508 nan 8.290 nan 0.000 0.549 9 S N -0.607 114.946 115.700 -0.246 0.000 2.528 9 S HA 0.108 4.572 4.470 -0.011 0.000 0.219 9 S C 1.672 176.080 174.600 -0.320 0.000 0.985 9 S CA 1.355 59.365 58.200 -0.316 0.000 0.914 9 S CB -0.181 62.824 63.200 -0.326 0.000 0.776 9 S HN 0.709 nan 8.310 nan 0.000 0.526 10 H N 0.550 119.566 119.070 -0.089 0.000 2.512 10 H HA 0.237 4.768 4.556 -0.041 0.000 0.279 10 H C 1.903 177.173 175.328 -0.097 0.000 0.999 10 H CA 0.822 56.822 56.048 -0.080 0.000 1.283 10 H CB -0.151 29.580 29.762 -0.051 0.000 1.421 10 H HN 0.347 nan 8.280 nan 0.000 0.554 11 L N 1.499 122.709 121.223 -0.021 0.000 2.072 11 L HA -0.089 4.245 4.340 -0.011 0.000 0.205 11 L C 2.436 179.180 176.870 -0.210 0.000 1.079 11 L CA 1.021 55.822 54.840 -0.066 0.000 0.752 11 L CB -0.610 41.449 42.059 -0.000 0.000 0.906 11 L HN 0.121 nan 8.230 nan 0.000 0.436 12 V N -3.872 115.836 119.914 -0.343 0.000 2.809 12 V HA -0.039 4.074 4.120 -0.011 0.000 0.256 12 V C 2.221 178.119 176.094 -0.327 0.000 1.080 12 V CA 1.222 63.255 62.300 -0.444 0.000 1.102 12 V CB -0.694 30.875 31.823 -0.423 0.000 0.705 12 V HN 0.369 nan 8.190 nan 0.000 0.475 13 E N 1.065 121.159 120.200 -0.178 0.000 2.158 13 E HA 0.089 4.432 4.350 -0.011 0.000 0.191 13 E C 2.364 178.952 176.600 -0.020 0.000 0.982 13 E CA 1.391 57.755 56.400 -0.060 0.000 0.823 13 E CB -0.143 29.542 29.700 -0.025 0.000 0.766 13 E HN 0.690 nan 8.360 nan 0.000 0.468 14 A N 1.177 123.959 122.820 -0.063 0.000 1.873 14 A HA -0.131 4.183 4.320 -0.011 0.000 0.215 14 A C 2.368 179.902 177.584 -0.083 0.000 1.186 14 A CA 0.996 53.017 52.037 -0.027 0.000 0.616 14 A CB -0.762 18.235 19.000 -0.005 0.000 0.823 14 A HN 0.180 nan 8.150 nan 0.000 0.442 15 L N -2.057 119.007 121.223 -0.265 0.000 2.012 15 L HA -0.242 4.092 4.340 -0.011 0.000 0.210 15 L C 2.593 179.209 176.870 -0.422 0.000 1.073 15 L CA 2.057 56.615 54.840 -0.470 0.000 0.748 15 L CB -0.662 40.804 42.059 -0.988 0.000 0.891 15 L HN 0.605 nan 8.230 nan 0.000 0.431 16 Y N 0.117 120.097 120.300 -0.534 0.000 2.128 16 Y HA -0.307 4.248 4.550 0.008 0.000 0.284 16 Y C 2.363 178.257 175.900 -0.010 0.000 1.154 16 Y CA 1.739 59.769 58.100 -0.118 0.000 1.149 16 Y CB -0.141 38.314 38.460 -0.009 0.000 0.976 16 Y HN 0.058 nan 8.280 nan 0.000 0.505 17 L N -1.262 119.953 121.223 -0.013 0.000 2.023 17 L HA -0.169 4.165 4.340 -0.011 0.000 0.205 17 L C 2.286 179.122 176.870 -0.057 0.000 1.073 17 L CA 1.385 56.197 54.840 -0.046 0.000 0.745 17 L CB -0.584 41.511 42.059 0.060 0.000 0.900 17 L HN 0.126 nan 8.230 nan 0.000 0.435 18 V N -0.469 119.435 119.914 -0.016 0.000 2.287 18 V HA -0.376 3.737 4.120 -0.011 0.000 0.248 18 V C 2.571 178.633 176.094 -0.053 0.000 1.053 18 V CA 2.114 64.402 62.300 -0.020 0.000 1.027 18 V CB -0.655 31.159 31.823 -0.014 0.000 0.646 18 V HN 0.637 nan 8.190 nan 0.000 0.447 19 C N -0.756 118.512 119.300 -0.054 0.000 2.457 19 C HA 0.345 4.798 4.460 -0.011 0.000 0.278 19 C C 2.022 176.992 174.990 -0.034 0.000 1.309 19 C CA 0.352 59.362 59.018 -0.014 0.000 1.735 19 C CB -1.257 26.530 27.740 0.078 0.000 1.992 19 C HN 0.889 nan 8.230 nan 0.000 0.493 20 G N 0.518 109.257 108.800 -0.102 0.000 2.536 20 G HA2 -0.324 3.630 3.960 -0.011 0.000 0.280 20 G HA3 -0.324 3.630 3.960 -0.011 0.000 0.280 20 G C 0.651 175.491 174.900 -0.100 0.000 1.152 20 G CA 0.581 45.597 45.100 -0.139 0.000 0.970 20 G HN 0.426 nan 8.290 nan 0.000 0.549 21 E N 0.491 120.657 120.200 -0.057 0.000 2.204 21 E HA -0.079 4.264 4.350 -0.011 0.000 0.195 21 E C 2.752 179.352 176.600 -0.000 0.000 0.990 21 E CA 0.981 57.365 56.400 -0.026 0.000 0.821 21 E CB -0.069 29.622 29.700 -0.016 0.000 0.750 21 E HN 0.455 nan 8.360 nan 0.000 0.477 22 R N -0.029 120.477 120.500 0.010 0.000 2.082 22 R HA -0.081 4.252 4.340 -0.011 0.000 0.234 22 R C 1.132 177.464 176.300 0.053 0.000 1.136 22 R CA 1.123 57.244 56.100 0.034 0.000 0.935 22 R CB -0.276 30.050 30.300 0.042 0.000 0.842 22 R HN 0.237 nan 8.270 nan 0.000 0.430 23 G N -0.946 107.906 108.800 0.087 0.000 2.566 23 G HA2 -0.087 3.866 3.960 -0.011 0.000 0.599 23 G HA3 -0.087 3.866 3.960 -0.011 0.000 0.599 23 G C -0.664 174.365 174.900 0.214 0.000 1.292 23 G CA -0.335 44.830 45.100 0.108 0.000 0.922 23 G HN 0.363 nan 8.290 nan 0.000 0.514 24 F N -2.254 117.739 119.950 0.072 0.000 2.745 24 F HA 0.864 5.383 4.527 -0.013 0.000 0.316 24 F C -0.762 175.120 175.800 0.137 0.000 1.155 24 F CA -2.050 55.958 58.000 0.013 0.000 0.937 24 F CB 1.126 40.096 39.000 -0.050 0.000 1.361 24 F HN 1.100 nan 8.300 nan 0.000 0.472 25 F N 0.712 120.847 119.950 0.308 0.000 2.518 25 F HA 0.672 5.194 4.527 -0.008 0.000 0.323 25 F C -1.804 174.227 175.800 0.384 0.000 1.129 25 F CA -1.535 56.595 58.000 0.218 0.000 0.920 25 F CB 1.068 40.130 39.000 0.102 0.000 1.160 25 F HN 0.664 nan 8.300 nan 0.000 0.440 26 Y N 2.523 123.041 120.300 0.363 0.000 2.331 26 Y HA 0.643 5.197 4.550 0.007 0.000 0.338 26 Y C -0.860 175.167 175.900 0.212 0.000 0.976 26 Y CA -0.815 57.448 58.100 0.271 0.000 1.137 26 Y CB 1.843 40.478 38.460 0.292 0.000 1.172 26 Y HN 0.785 nan 8.280 nan 0.000 0.478 27 T N 8.678 123.048 114.554 -0.306 0.000 2.963 27 T HA 0.237 4.580 4.350 -0.011 0.000 0.328 27 T C -2.274 172.143 174.700 -0.471 0.000 1.048 27 T CA -1.006 60.929 62.100 -0.275 0.000 1.033 27 T CB 1.127 69.972 68.868 -0.038 0.000 1.010 27 T HN 0.502 nan 8.240 nan 0.000 0.469 28 P HA 0.234 nan 4.420 nan 0.000 0.257 28 P C 1.118 178.334 177.300 -0.140 0.000 1.325 28 P CA -0.192 62.681 63.100 -0.378 0.000 0.850 28 P CB 0.477 32.037 31.700 -0.233 0.000 1.324 29 K N 0.614 120.946 120.400 -0.113 0.000 2.002 29 K HA 0.011 4.325 4.320 -0.011 0.000 0.209 29 K C 1.059 177.638 176.600 -0.036 0.000 1.048 29 K CA 1.475 57.731 56.287 -0.053 0.000 0.930 29 K CB -0.380 32.096 32.500 -0.040 0.000 0.714 29 K HN 0.358 nan 8.250 nan 0.000 0.438 30 T N 0.000 114.530 114.554 -0.040 0.000 3.816 30 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 30 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 30 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658