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 2dco_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSYDAYRTDc EELSGARTFR LAPAQWScRE TFQA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 1 G C 0.000 174.950 174.900 0.083 0.000 0.946 1 G CA 0.000 45.141 45.100 0.067 0.000 0.502 2 S N -1.188 114.565 115.700 0.089 0.000 3.587 2 S HA -0.481 4.128 4.470 0.081 -0.091 0.337 2 S C -0.440 174.213 174.600 0.088 0.000 1.119 2 S CA 1.097 59.342 58.200 0.074 0.000 0.976 2 S CB -1.021 62.199 63.200 0.033 0.000 0.922 2 S HN 0.570 9.394 8.310 0.086 -0.462 0.503 3 Y N 2.606 122.905 120.300 -0.000 0.000 2.839 3 Y HA -0.401 4.145 4.550 -0.007 0.000 0.381 3 Y C 0.013 175.931 175.900 0.031 0.000 1.362 3 Y CA 1.358 59.453 58.100 -0.008 0.000 1.750 3 Y CB -0.151 38.282 38.460 -0.045 0.000 1.227 3 Y HN -0.185 8.201 8.280 0.241 0.039 0.504 4 D N 7.401 127.633 120.400 -0.281 0.000 2.733 4 D HA -0.454 4.085 4.640 -0.168 0.000 0.228 4 D C -0.621 175.596 176.300 -0.139 0.000 1.182 4 D CA 0.927 54.825 54.000 -0.169 0.000 0.620 4 D CB -0.951 39.740 40.800 -0.181 0.000 1.027 4 D HN 0.516 8.695 8.370 -0.318 0.000 0.415 5 A N -7.465 115.288 122.820 -0.112 0.000 3.100 5 A HA -0.611 3.673 4.320 -0.060 0.000 0.268 5 A C -0.668 176.800 177.584 -0.192 0.000 1.227 5 A CA 2.078 54.027 52.037 -0.146 0.000 0.967 5 A CB -1.249 17.637 19.000 -0.189 0.000 1.066 5 A HN 0.261 8.257 8.150 -0.061 0.118 0.787 6 Y N -2.810 117.460 120.300 -0.050 0.000 2.177 6 Y HA -0.186 4.387 4.550 0.038 0.000 0.291 6 Y C 1.763 177.695 175.900 0.053 0.000 1.117 6 Y CA 3.336 61.383 58.100 -0.089 0.000 1.114 6 Y CB 0.175 38.334 38.460 -0.502 0.000 1.017 6 Y HN 0.014 8.176 8.280 0.109 0.183 0.505 7 R N -2.635 117.971 120.500 0.176 0.000 2.323 7 R HA -0.167 4.430 4.340 0.428 0.000 0.198 7 R C 1.148 177.562 176.300 0.190 0.000 0.988 7 R CA 0.931 57.178 56.100 0.244 0.000 1.041 7 R CB -1.451 28.948 30.300 0.166 0.000 0.926 7 R HN -0.696 7.682 8.270 0.180 0.000 0.476 8 T N 0.621 115.260 114.554 0.141 0.000 2.849 8 T HA -0.327 4.301 4.350 0.089 -0.224 0.270 8 T C 0.773 175.536 174.700 0.105 0.000 1.066 8 T CA 3.884 66.042 62.100 0.097 0.000 1.130 8 T CB -0.748 68.151 68.868 0.052 0.000 0.864 8 T HN 0.038 8.279 8.240 0.131 0.077 0.481 9 D N 0.045 120.529 120.400 0.140 0.000 2.084 9 D HA -0.151 4.556 4.640 0.112 0.000 0.199 9 D C 0.923 177.308 176.300 0.141 0.000 0.981 9 D CA 3.358 57.442 54.000 0.140 0.000 0.841 9 D CB 0.551 41.449 40.800 0.163 0.000 0.997 9 D HN -0.694 7.758 8.370 0.175 0.023 0.454 10 c N -0.049 118.665 118.600 0.189 0.000 2.409 10 c HA -0.310 4.334 4.570 0.122 0.000 0.288 10 c C 2.554 176.717 174.090 0.121 0.000 1.395 10 c CA 2.290 58.718 56.329 0.165 0.000 1.792 10 c CB -1.883 40.784 42.510 0.261 0.000 1.847 10 c HN 0.314 8.702 8.230 0.264 0.000 0.534 11 E N 1.128 121.395 120.200 0.111 0.000 2.208 11 E HA -0.337 4.059 4.350 0.077 0.000 0.193 11 E C 1.394 178.040 176.600 0.076 0.000 0.988 11 E CA 2.480 58.931 56.400 0.084 0.000 0.828 11 E CB -1.190 28.556 29.700 0.076 0.000 0.763 11 E HN 0.014 8.391 8.360 0.123 0.056 0.478 12 E N -0.200 120.049 120.200 0.081 0.000 2.047 12 E HA -0.255 4.142 4.350 0.079 0.000 0.191 12 E C 2.364 179.011 176.600 0.078 0.000 0.987 12 E CA 2.902 59.351 56.400 0.081 0.000 0.799 12 E CB -0.054 29.696 29.700 0.083 0.000 0.752 12 E HN 0.032 8.445 8.360 0.089 0.000 0.449 13 L N -2.722 118.547 121.223 0.075 0.000 2.265 13 L HA -0.220 4.155 4.340 0.058 0.000 0.215 13 L C 1.392 178.291 176.870 0.049 0.000 1.117 13 L CA 2.558 57.434 54.840 0.060 0.000 0.782 13 L CB -0.471 41.621 42.059 0.055 0.000 0.914 13 L HN -0.603 7.678 8.230 0.084 0.000 0.441 14 S N -3.471 112.262 115.700 0.054 0.000 2.414 14 S HA -0.246 4.245 4.470 0.035 0.000 0.227 14 S C 0.536 175.163 174.600 0.045 0.000 1.022 14 S CA 2.120 60.347 58.200 0.045 0.000 0.958 14 S CB 0.185 63.413 63.200 0.048 0.000 0.797 14 S HN -0.437 7.792 8.310 0.065 0.120 0.493 15 G N -2.346 106.489 108.800 0.059 0.000 2.619 15 G HA2 0.205 4.200 3.960 0.060 0.000 0.201 15 G HA3 0.205 4.207 3.960 0.071 0.000 0.201 15 G C 0.183 175.144 174.900 0.103 0.000 1.188 15 G CA 0.651 45.793 45.100 0.070 0.000 0.663 15 G HN -0.492 7.728 8.290 0.065 0.108 0.757 16 A N 3.592 126.483 122.820 0.119 0.000 2.125 16 A HA -0.142 4.335 4.320 0.261 0.000 0.219 16 A C 1.831 179.515 177.584 0.168 0.000 1.156 16 A CA 2.037 54.180 52.037 0.177 0.000 0.671 16 A CB -0.918 18.162 19.000 0.133 0.000 0.794 16 A HN -0.448 7.760 8.150 0.097 0.000 0.459 17 R N -2.152 118.404 120.500 0.093 0.000 2.196 17 R HA -0.456 3.916 4.340 0.055 0.000 0.259 17 R C 2.373 178.667 176.300 -0.010 0.000 1.154 17 R CA 3.007 59.135 56.100 0.046 0.000 0.976 17 R CB -1.377 28.937 30.300 0.024 0.000 0.888 17 R HN 0.257 8.543 8.270 0.084 0.034 0.453 18 T N 2.042 116.552 114.554 -0.073 0.000 2.897 18 T HA -0.285 3.903 4.350 -0.270 0.000 0.271 18 T C 0.818 175.152 174.700 -0.609 0.000 1.084 18 T CA 3.670 65.566 62.100 -0.340 0.000 1.123 18 T CB -0.100 68.502 68.868 -0.443 0.000 0.865 18 T HN -0.612 7.609 8.240 -0.010 0.013 0.496 19 F N -2.627 117.329 119.950 0.011 0.000 2.735 19 F HA 0.218 4.749 4.527 0.006 0.000 0.308 19 F C -0.301 175.505 175.800 0.010 0.000 1.112 19 F CA -0.090 57.915 58.000 0.009 0.000 1.235 19 F CB 0.825 39.831 39.000 0.009 0.000 1.027 19 F HN 0.143 8.367 8.300 0.145 0.164 0.528 20 R N -0.884 119.683 120.500 0.111 0.000 4.019 20 R HA 0.271 4.660 4.340 0.082 0.000 0.140 20 R C 0.990 177.312 176.300 0.036 0.000 1.486 20 R CA 0.330 56.478 56.100 0.079 0.000 1.119 20 R CB 0.922 31.274 30.300 0.087 0.000 1.357 20 R HN 0.063 8.179 8.270 0.052 0.186 0.449 21 L N -3.304 117.934 121.223 0.024 0.000 4.659 21 L HA -0.432 3.921 4.340 0.021 0.000 0.450 21 L C -0.288 176.594 176.870 0.020 0.000 1.075 21 L CA 2.151 56.998 54.840 0.013 0.000 0.935 21 L CB -2.374 39.677 42.059 -0.013 0.000 1.723 21 L HN -0.048 8.092 8.230 0.027 0.106 1.053 22 A N -2.772 120.061 122.820 0.023 0.000 1.773 22 A HA 0.345 4.686 4.320 0.035 0.000 0.210 22 A C -0.847 176.746 177.584 0.015 0.000 1.775 22 A CA 0.874 52.920 52.037 0.016 0.000 1.157 22 A CB -0.310 18.682 19.000 -0.014 0.000 1.119 22 A HN 0.148 8.181 8.150 0.022 0.130 0.501 23 P HA -0.096 4.283 4.420 -0.069 0.000 0.221 23 P C -0.299 177.038 177.300 0.062 0.000 1.145 23 P CA 2.159 65.256 63.100 -0.005 0.000 0.795 23 P CB 0.025 31.727 31.700 0.003 0.000 0.775 24 A N -8.497 114.381 122.820 0.098 0.000 2.324 24 A HA 0.130 4.553 4.320 0.171 0.000 0.220 24 A C -0.055 177.627 177.584 0.163 0.000 1.209 24 A CA 0.225 52.345 52.037 0.138 0.000 0.918 24 A CB 0.801 19.865 19.000 0.105 0.000 0.959 24 A HN -0.089 8.072 8.150 0.077 0.035 0.507 25 Q N 0.943 120.831 119.800 0.147 0.000 3.141 25 Q HA 0.048 4.450 4.340 0.104 0.000 0.304 25 Q C -1.585 174.569 176.000 0.256 0.000 1.305 25 Q CA 0.199 56.087 55.803 0.142 0.000 0.929 25 Q CB -2.175 26.616 28.738 0.090 0.000 1.701 25 Q HN -0.209 8.008 8.270 0.123 0.126 0.483 26 W N 0.776 122.073 121.300 -0.006 0.000 1.526 26 W HA 0.317 5.110 4.660 -0.010 -0.139 0.218 26 W C -1.171 175.348 176.519 0.001 0.000 0.797 26 W CA -0.196 57.147 57.345 -0.003 0.000 0.997 26 W CB 1.909 31.373 29.460 0.007 0.000 0.926 26 W HN 0.563 8.792 8.180 0.265 0.109 0.483 27 S N -0.163 115.510 115.700 -0.045 0.000 3.730 27 S HA 0.327 4.665 4.470 -0.220 0.000 0.218 27 S C 0.404 174.927 174.600 -0.129 0.000 1.053 27 S CA 1.002 59.143 58.200 -0.097 0.000 0.878 27 S CB 0.561 63.778 63.200 0.029 0.000 1.064 27 S HN -0.584 7.757 8.310 0.052 0.000 0.583 28 c N 4.480 123.012 118.600 -0.113 0.000 2.385 28 c HA -0.403 3.822 4.570 -0.575 0.000 0.275 28 c C 1.201 174.865 174.090 -0.710 0.000 1.207 28 c CA 4.001 60.072 56.329 -0.430 0.000 1.760 28 c CB -1.081 41.327 42.510 -0.170 0.000 2.051 28 c HN 0.346 8.997 8.230 0.007 -0.416 0.467 29 R N -2.358 117.929 120.500 -0.356 0.000 2.293 29 R HA -0.307 3.858 4.340 -0.292 0.000 0.219 29 R C 0.966 177.105 176.300 -0.268 0.000 1.091 29 R CA 2.568 58.503 56.100 -0.275 0.000 1.004 29 R CB -0.919 29.299 30.300 -0.138 0.000 0.865 29 R HN 0.504 8.641 8.270 -0.221 0.000 0.469 30 E N -3.395 116.628 120.200 -0.295 0.000 2.662 30 E HA 0.110 4.351 4.350 -0.182 0.000 0.205 30 E C 1.373 177.878 176.600 -0.160 0.000 1.003 30 E CA 0.618 56.885 56.400 -0.223 0.000 1.685 30 E CB 0.674 30.219 29.700 -0.258 0.000 2.386 30 E HN 0.154 8.126 8.360 -0.336 0.187 1.092 31 T N 2.233 116.715 114.554 -0.120 0.000 2.803 31 T HA -0.257 4.118 4.350 0.041 0.000 0.269 31 T C 0.679 175.549 174.700 0.283 0.000 1.052 31 T CA 3.742 65.896 62.100 0.090 0.000 1.136 31 T CB 0.550 69.544 68.868 0.210 0.000 0.864 31 T HN 0.484 8.502 8.240 -0.182 0.113 0.467 32 F N -4.985 114.988 119.950 0.037 0.000 2.960 32 F HA 0.364 4.865 4.527 -0.044 0.000 0.345 32 F C -1.062 174.709 175.800 -0.049 0.000 1.147 32 F CA -1.942 56.041 58.000 -0.028 0.000 1.099 32 F CB 0.862 39.804 39.000 -0.096 0.000 1.219 32 F HN -0.869 7.287 8.300 -0.222 0.011 0.525 33 Q N -4.167 115.472 119.800 -0.268 0.000 2.487 33 Q HA -0.542 3.772 4.340 -0.243 -0.119 0.279 33 Q C -0.103 175.745 176.000 -0.254 0.000 1.228 33 Q CA 0.168 55.838 55.803 -0.221 0.000 0.873 33 Q CB -2.471 26.213 28.738 -0.089 0.000 1.260 33 Q HN -0.114 7.929 8.270 -0.297 0.049 0.471 34 A N 0.000 122.487 122.820 -0.554 0.000 2.254 34 A HA 0.000 3.979 4.320 -0.647 -0.047 0.244 34 A CA 0.000 51.811 52.037 -0.376 0.000 0.836 34 A CB 0.000 18.879 19.000 -0.202 0.000 0.831 34 A HN 0.000 7.536 8.150 -1.024 0.000 0.486