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 1qfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE cIPKWNRcGP KMDGVPccEP YTcTSDYYGN cS 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 c HA 0.000 4.583 4.570 0.021 0.000 0.325 1 c C 0.000 174.116 174.090 0.043 0.000 1.270 1 c CA 0.000 56.349 56.329 0.034 0.000 1.963 1 c CB 0.000 42.542 42.510 0.054 0.000 2.134 2 I N 2.002 122.605 120.570 0.054 0.000 2.437 2 I HA 0.475 4.662 4.170 0.028 0.000 0.298 2 I C -1.769 174.390 176.117 0.070 0.000 0.984 2 I CA -3.277 58.048 61.300 0.043 0.000 1.214 2 I CB 1.828 39.837 38.000 0.016 0.000 1.365 2 I HN 0.216 8.521 8.210 0.063 -0.058 0.469 3 P HA 0.092 4.546 4.420 0.057 0.000 0.271 3 P C -0.958 176.304 177.300 -0.063 0.000 1.216 3 P CA -0.657 62.454 63.100 0.019 0.000 0.771 3 P CB 0.629 32.342 31.700 0.022 0.000 0.864 4 K N 2.037 122.271 120.400 -0.276 0.000 2.542 4 K HA -0.449 3.637 4.320 -0.390 0.000 0.276 4 K C 0.199 176.842 176.600 0.071 0.000 0.963 4 K CA 1.766 57.845 56.287 -0.348 0.000 0.975 4 K CB 0.237 32.312 32.500 -0.708 0.000 0.901 4 K HN 0.039 8.066 8.250 -0.373 0.000 0.506 5 W N -2.532 118.658 121.300 -0.183 0.000 4.141 5 W HA -0.477 4.231 4.660 -0.071 -0.090 0.336 5 W C -1.128 175.357 176.519 -0.057 0.000 1.258 5 W CA 1.313 58.601 57.345 -0.095 0.000 0.747 5 W CB -2.332 27.072 29.460 -0.094 0.000 2.338 5 W HN 0.465 8.440 8.180 -0.146 0.117 1.410 6 N N -3.925 114.812 118.700 0.062 0.000 2.577 6 N HA 0.266 5.058 4.740 0.087 0.000 0.285 6 N C -1.242 174.279 175.510 0.019 0.000 1.309 6 N CA -1.755 51.328 53.050 0.055 0.000 0.798 6 N CB 3.711 42.224 38.487 0.043 0.000 1.463 6 N HN -0.778 7.572 8.380 0.001 0.030 0.518 7 R N -1.689 118.832 120.500 0.035 0.000 2.537 7 R HA 0.044 4.668 4.340 0.046 -0.257 0.280 7 R C -1.037 175.221 176.300 -0.069 0.000 1.058 7 R CA 0.494 56.600 56.100 0.011 0.000 1.057 7 R CB 0.297 30.627 30.300 0.050 0.000 0.973 7 R HN 0.052 8.354 8.270 0.054 0.000 0.438 8 c N -1.195 117.350 118.600 -0.091 0.000 2.626 8 c HA 0.260 4.772 4.570 -0.095 0.000 0.310 8 c C -1.437 172.567 174.090 -0.144 0.000 1.191 8 c CA -2.041 54.228 56.329 -0.098 0.000 1.517 8 c CB 2.919 45.398 42.510 -0.052 0.000 2.102 8 c HN -0.394 7.798 8.230 -0.063 0.000 0.479 9 G N 0.048 108.759 108.800 -0.149 0.000 3.298 9 G HA2 0.371 4.380 3.960 -0.159 0.000 0.303 9 G HA3 0.371 4.205 3.960 -0.209 0.000 0.303 9 G C -2.536 172.279 174.900 -0.141 0.000 1.668 9 G CA -0.325 44.674 45.100 -0.169 0.000 0.733 9 G HN 0.208 8.424 8.290 -0.123 0.000 0.453 10 P HA 0.026 4.419 4.420 -0.084 -0.023 0.222 10 P C 0.363 177.587 177.300 -0.127 0.000 1.153 10 P CA 1.195 64.233 63.100 -0.103 0.000 0.798 10 P CB 0.472 32.122 31.700 -0.082 0.000 0.796 11 K N -2.552 117.733 120.400 -0.191 0.000 2.296 11 K HA -0.135 4.088 4.320 -0.163 0.000 0.200 11 K C 1.311 177.801 176.600 -0.184 0.000 1.048 11 K CA 1.921 58.073 56.287 -0.223 0.000 0.966 11 K CB -0.388 31.867 32.500 -0.409 0.000 0.754 11 K HN -0.741 7.352 8.250 -0.222 0.024 0.466 12 M N -2.619 116.881 119.600 -0.167 0.000 2.567 12 M HA 0.041 4.480 4.480 -0.067 0.000 0.261 12 M C 0.542 176.800 176.300 -0.070 0.000 1.180 12 M CA 2.160 57.404 55.300 -0.094 0.000 1.143 12 M CB 1.592 34.146 32.600 -0.076 0.000 1.319 12 M HN -0.287 7.759 8.290 -0.186 0.132 0.490 13 D N -3.290 117.060 120.400 -0.083 0.000 2.454 13 D HA 0.102 4.713 4.640 -0.048 0.000 0.214 13 D C 0.636 176.904 176.300 -0.053 0.000 1.088 13 D CA 0.979 54.941 54.000 -0.062 0.000 0.855 13 D CB 2.154 42.911 40.800 -0.072 0.000 1.025 13 D HN -0.036 8.271 8.370 -0.104 0.000 0.502 14 G N -0.514 108.249 108.800 -0.062 0.000 2.159 14 G HA2 -0.398 3.640 3.960 -0.055 0.000 0.256 14 G HA3 -0.398 3.538 3.960 -0.040 0.000 0.256 14 G C -0.954 173.920 174.900 -0.043 0.000 0.977 14 G CA 0.654 45.724 45.100 -0.050 0.000 0.652 14 G HN -0.259 7.877 8.290 -0.079 0.107 0.531 15 V N 1.324 121.210 119.914 -0.047 0.000 2.398 15 V HA 0.433 4.537 4.120 -0.027 0.000 0.282 15 V C -2.322 173.750 176.094 -0.037 0.000 1.014 15 V CA -3.788 58.491 62.300 -0.035 0.000 0.838 15 V CB 1.911 33.717 31.823 -0.029 0.000 1.018 15 V HN -0.692 7.411 8.190 -0.059 0.052 0.432 16 P HA 0.204 4.601 4.420 -0.038 0.000 0.289 16 P C -0.807 176.496 177.300 0.005 0.000 1.299 16 P CA -1.553 61.533 63.100 -0.023 0.000 0.766 16 P CB 0.932 32.619 31.700 -0.021 0.000 1.226 17 c N -2.204 116.411 118.600 0.026 0.000 2.705 17 c HA -0.275 4.406 4.570 0.074 -0.066 0.382 17 c C 0.667 174.823 174.090 0.111 0.000 1.322 17 c CA 0.960 57.339 56.329 0.083 0.000 2.290 17 c CB -0.018 42.558 42.510 0.110 0.000 2.650 17 c HN -0.038 8.201 8.230 0.014 0.000 0.695 18 c N 4.726 123.445 118.600 0.199 0.000 2.741 18 c HA -0.151 4.455 4.570 0.060 0.000 0.403 18 c C 1.962 176.041 174.090 -0.019 0.000 1.282 18 c CA 1.110 57.505 56.329 0.111 0.000 2.053 18 c CB -0.085 42.550 42.510 0.209 0.000 2.731 18 c HN 0.302 8.705 8.230 0.289 0.000 0.680 19 E N 3.174 123.322 120.200 -0.086 0.000 2.070 19 E HA -0.290 4.020 4.350 -0.067 0.000 0.197 19 E C -0.533 175.943 176.600 -0.207 0.000 1.004 19 E CA 3.611 59.942 56.400 -0.114 0.000 0.805 19 E CB -2.041 27.598 29.700 -0.100 0.000 0.744 19 E HN 0.541 8.862 8.360 -0.064 0.000 0.451 20 P HA -0.047 4.183 4.420 -0.317 0.000 0.239 20 P C -1.062 175.855 177.300 -0.638 0.000 1.184 20 P CA 0.656 63.404 63.100 -0.588 0.000 0.760 20 P CB 0.302 31.508 31.700 -0.824 0.000 0.884 21 Y N -2.340 117.968 120.300 0.013 0.000 2.662 21 Y HA 0.370 4.929 4.550 0.015 0.000 0.335 21 Y C -1.002 174.895 175.900 -0.006 0.000 1.066 21 Y CA -2.250 55.856 58.100 0.011 0.000 1.116 21 Y CB 3.003 41.476 38.460 0.021 0.000 1.308 21 Y HN -0.211 7.687 8.280 -0.266 0.223 0.502 22 T N -3.491 111.162 114.554 0.164 0.000 2.903 22 T HA 0.258 4.640 4.350 0.053 0.000 0.299 22 T C -1.994 172.724 174.700 0.030 0.000 1.093 22 T CA -2.052 60.087 62.100 0.065 0.000 1.002 22 T CB 2.866 71.757 68.868 0.038 0.000 1.127 22 T HN 0.081 8.431 8.240 0.184 0.000 0.488 23 c N 3.880 122.483 118.600 0.006 0.000 2.365 23 c HA 0.325 4.881 4.570 -0.024 0.000 0.351 23 c C 0.614 174.693 174.090 -0.018 0.000 1.240 23 c CA -1.307 55.013 56.329 -0.016 0.000 2.062 23 c CB 0.549 43.045 42.510 -0.025 0.000 2.387 23 c HN 0.795 9.028 8.230 0.006 0.000 0.537 24 T N 4.347 118.887 114.554 -0.023 0.000 2.814 24 T HA -0.073 4.269 4.350 -0.014 0.000 0.254 24 T C 0.345 175.053 174.700 0.013 0.000 1.037 24 T CA 1.688 63.781 62.100 -0.013 0.000 1.143 24 T CB 0.381 69.232 68.868 -0.029 0.000 0.866 24 T HN 0.272 8.493 8.240 -0.033 0.000 0.431 25 S N 0.930 116.648 115.700 0.031 0.000 2.449 25 S HA 0.129 4.653 4.470 0.090 0.000 0.310 25 S C -0.196 174.426 174.600 0.037 0.000 1.096 25 S CA -1.255 56.993 58.200 0.079 0.000 1.095 25 S CB 1.682 64.962 63.200 0.132 0.000 1.007 25 S HN -0.238 8.085 8.310 0.022 0.000 0.474 26 D N 7.851 128.242 120.400 -0.014 0.000 2.264 26 D HA -0.181 4.365 4.640 -0.158 0.000 0.208 26 D C 0.406 176.523 176.300 -0.304 0.000 0.966 26 D CA 3.032 56.908 54.000 -0.206 0.000 0.864 26 D CB 0.460 41.054 40.800 -0.344 0.000 0.933 26 D HN 0.617 9.011 8.370 0.039 0.000 0.499 27 Y N -4.176 116.129 120.300 0.010 0.000 2.205 27 Y HA -0.199 4.351 4.550 -0.001 0.000 0.292 27 Y C -0.204 175.717 175.900 0.034 0.000 1.119 27 Y CA 2.243 60.359 58.100 0.027 0.000 1.117 27 Y CB 1.299 39.799 38.460 0.067 0.000 1.037 27 Y HN -0.766 7.630 8.280 0.246 0.032 0.510 28 Y N -2.875 117.527 120.300 0.170 0.000 2.348 28 Y HA 0.029 4.611 4.550 0.053 0.000 0.321 28 Y C -1.187 174.740 175.900 0.046 0.000 1.163 28 Y CA -0.038 58.109 58.100 0.078 0.000 1.070 28 Y CB 2.709 41.213 38.460 0.073 0.000 1.250 28 Y HN -0.861 7.648 8.280 0.382 0.000 0.425 29 G N 4.606 113.575 108.800 0.281 0.000 2.791 29 G HA2 0.282 4.335 3.960 0.154 0.000 0.158 29 G HA3 0.282 4.295 3.960 0.088 0.000 0.158 29 G C -2.793 172.158 174.900 0.085 0.000 1.193 29 G CA 0.519 45.709 45.100 0.150 0.000 1.032 29 G HN -0.141 8.257 8.290 0.179 0.000 0.557 30 N N -1.975 116.720 118.700 -0.008 0.000 2.853 30 N HA 0.697 5.611 4.740 -0.034 -0.194 0.258 30 N C -2.550 172.886 175.510 -0.124 0.000 1.444 30 N CA -0.496 52.511 53.050 -0.073 0.000 0.837 30 N CB 4.761 43.165 38.487 -0.139 0.000 1.489 30 N HN 0.072 8.439 8.380 -0.021 0.000 0.529 31 c N -0.493 118.002 118.600 -0.175 0.000 2.507 31 c HA 0.980 5.645 4.570 -0.115 -0.165 0.319 31 c C -1.264 172.630 174.090 -0.325 0.000 1.208 31 c CA -2.204 54.025 56.329 -0.168 0.000 1.619 31 c CB 1.885 44.341 42.510 -0.091 0.000 2.230 31 c HN 0.101 8.223 8.230 -0.181 0.000 0.492 32 S N 0.000 115.562 115.700 -0.230 0.000 0.000 32 S HA 0.000 4.342 4.470 -0.213 0.000 0.000 32 S CA 0.000 58.053 58.200 -0.246 0.000 0.000 32 S CB 0.000 62.880 63.200 -0.533 0.000 0.000 32 S HN 0.000 8.239 8.310 -0.118 0.000 0.000