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 1res_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRKRKIDRDA VLNMWQQGLG ASHISKTMNI ARSTVYKVIN ESN 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 R N -0.545 119.958 120.500 0.005 0.000 2.009 2 R HA 0.081 4.424 4.340 0.006 0.000 0.206 2 R C 0.279 176.583 176.300 0.007 0.000 1.356 2 R CA 0.168 56.272 56.100 0.006 0.000 1.088 2 R CB 0.950 31.253 30.300 0.005 0.000 0.959 2 R HN -0.020 8.252 8.270 0.005 0.000 0.469 3 K N 0.077 120.481 120.400 0.007 0.000 2.981 3 K HA 0.142 4.467 4.320 0.009 0.000 0.213 3 K C -0.063 176.541 176.600 0.007 0.000 1.154 3 K CA -0.426 55.865 56.287 0.007 0.000 1.111 3 K CB -0.123 32.382 32.500 0.008 0.000 0.975 3 K HN 0.027 8.280 8.250 0.006 0.000 0.462 4 R N -0.857 119.647 120.500 0.006 0.000 1.986 4 R HA -0.036 4.307 4.340 0.005 0.000 0.208 4 R C 0.527 176.831 176.300 0.006 0.000 1.376 4 R CA 1.032 57.135 56.100 0.006 0.000 1.075 4 R CB 0.456 30.759 30.300 0.005 0.000 0.925 4 R HN -0.287 7.917 8.270 0.006 0.070 0.475 5 K N 1.775 122.179 120.400 0.006 0.000 2.459 5 K HA 0.168 4.492 4.320 0.006 0.000 0.218 5 K C -1.532 175.073 176.600 0.007 0.000 1.067 5 K CA -0.260 56.031 56.287 0.006 0.000 1.045 5 K CB -1.091 31.413 32.500 0.005 0.000 1.623 5 K HN -0.026 8.227 8.250 0.006 0.000 0.509 6 I N -1.131 119.444 120.570 0.009 0.000 2.841 6 I HA 0.224 4.400 4.170 0.010 0.000 0.298 6 I C -1.420 174.704 176.117 0.013 0.000 1.304 6 I CA -0.802 60.505 61.300 0.011 0.000 1.019 6 I CB 2.941 40.947 38.000 0.011 0.000 1.282 6 I HN -0.292 7.924 8.210 0.009 0.000 0.432 7 D N 3.498 123.907 120.400 0.015 0.000 2.277 7 D HA 0.375 5.025 4.640 0.016 0.000 0.250 7 D C -0.570 175.744 176.300 0.023 0.000 1.032 7 D CA 0.071 54.081 54.000 0.018 0.000 0.947 7 D CB 1.122 41.933 40.800 0.018 0.000 1.159 7 D HN 0.260 8.639 8.370 0.015 0.000 0.460 8 R N -0.891 119.626 120.500 0.028 0.000 1.775 8 R HA 0.016 4.381 4.340 0.042 0.000 0.034 8 R C 0.340 176.666 176.300 0.043 0.000 0.819 8 R CA 0.784 56.906 56.100 0.036 0.000 3.377 8 R CB 0.151 30.469 30.300 0.029 0.000 0.892 8 R HN 0.151 8.436 8.270 0.026 0.000 0.564 9 D N 1.788 122.208 120.400 0.034 0.000 2.269 9 D HA -0.110 4.555 4.640 0.041 0.000 0.208 9 D C 1.165 177.487 176.300 0.037 0.000 0.963 9 D CA 3.266 57.287 54.000 0.035 0.000 0.864 9 D CB -0.321 40.494 40.800 0.025 0.000 0.936 9 D HN 0.091 8.477 8.370 0.027 0.000 0.505 10 A N -0.090 122.749 122.820 0.033 0.000 1.825 10 A HA -0.192 4.138 4.320 0.018 0.000 0.214 10 A C 1.739 179.346 177.584 0.038 0.000 1.206 10 A CA 3.143 55.196 52.037 0.026 0.000 0.609 10 A CB -0.507 18.505 19.000 0.019 0.000 0.851 10 A HN -0.741 7.536 8.150 0.031 -0.108 0.445 11 V N -1.235 118.716 119.914 0.061 0.000 2.343 11 V HA -0.410 3.748 4.120 0.063 0.000 0.247 11 V C 1.986 178.192 176.094 0.187 0.000 1.051 11 V CA 3.735 66.102 62.300 0.110 0.000 1.036 11 V CB -0.479 31.430 31.823 0.144 0.000 0.654 11 V HN -0.082 8.142 8.190 0.056 0.000 0.451 12 L N -1.699 119.619 121.223 0.157 0.000 2.191 12 L HA -0.377 4.117 4.340 0.257 0.000 0.212 12 L C 1.462 178.413 176.870 0.136 0.000 1.103 12 L CA 3.335 58.279 54.840 0.173 0.000 0.769 12 L CB -0.274 41.846 42.059 0.103 0.000 0.908 12 L HN -0.315 7.976 8.230 0.112 0.006 0.438 13 N N -1.572 117.174 118.700 0.077 0.000 2.331 13 N HA -0.220 4.546 4.740 0.044 0.000 0.180 13 N C 1.778 177.291 175.510 0.005 0.000 1.019 13 N CA 2.646 55.720 53.050 0.039 0.000 0.881 13 N CB 0.101 38.601 38.487 0.020 0.000 0.972 13 N HN -0.402 7.872 8.380 0.069 0.147 0.435 14 M N -0.682 118.896 119.600 -0.037 0.000 2.077 14 M HA -0.169 4.225 4.480 -0.144 0.000 0.261 14 M C 2.301 178.449 176.300 -0.255 0.000 1.070 14 M CA 2.541 57.725 55.300 -0.194 0.000 1.125 14 M CB -0.497 31.895 32.600 -0.347 0.000 1.339 14 M HN -0.585 7.571 8.290 -0.001 0.133 0.409 15 W N -1.982 119.313 121.300 -0.009 0.000 2.418 15 W HA -0.263 4.390 4.660 -0.011 0.000 0.292 15 W C 2.476 178.990 176.519 -0.008 0.000 1.213 15 W CA 2.547 59.888 57.345 -0.006 0.000 1.283 15 W CB -0.432 29.034 29.460 0.010 0.000 1.119 15 W HN -0.581 7.619 8.180 0.032 0.000 0.542 16 Q N -2.608 117.321 119.800 0.214 0.000 2.437 16 Q HA -0.175 4.243 4.340 0.131 0.000 0.210 16 Q C 1.201 177.236 176.000 0.057 0.000 0.972 16 Q CA 2.172 58.048 55.803 0.121 0.000 0.903 16 Q CB -0.785 28.010 28.738 0.094 0.000 0.967 16 Q HN -0.398 8.007 8.270 0.224 0.000 0.486 17 Q N -2.926 116.885 119.800 0.018 0.000 2.319 17 Q HA 0.096 4.429 4.340 -0.011 0.000 0.202 17 Q C -0.023 175.944 176.000 -0.055 0.000 0.896 17 Q CA -0.569 55.218 55.803 -0.027 0.000 0.942 17 Q CB 0.394 29.098 28.738 -0.057 0.000 1.083 17 Q HN -0.738 7.479 8.270 0.012 0.060 0.510 18 G N 0.529 109.311 108.800 -0.030 0.000 2.756 18 G HA2 -0.381 3.591 3.960 0.020 0.000 0.272 18 G HA3 -0.381 3.553 3.960 -0.043 0.000 0.272 18 G C -1.541 173.277 174.900 -0.137 0.000 1.128 18 G CA 0.205 45.282 45.100 -0.040 0.000 1.145 18 G HN -0.408 7.727 8.290 0.017 0.166 0.545 19 L N -0.275 120.842 121.223 -0.178 0.000 2.216 19 L HA 0.339 4.459 4.340 -0.367 0.000 0.260 19 L C -0.727 175.987 176.870 -0.260 0.000 1.036 19 L CA -1.669 52.971 54.840 -0.334 0.000 0.914 19 L CB 2.871 44.640 42.059 -0.483 0.000 1.501 19 L HN -0.669 7.501 8.230 -0.101 0.000 0.485 20 G N -2.912 105.713 108.800 -0.292 0.000 2.608 20 G HA2 0.177 4.073 3.960 -0.107 0.000 0.285 20 G HA3 0.177 4.123 3.960 -0.024 0.000 0.285 20 G C -0.856 173.943 174.900 -0.168 0.000 1.407 20 G CA -0.218 44.789 45.100 -0.155 0.000 1.276 20 G HN -0.112 8.008 8.290 -0.284 0.000 0.587 21 A N 5.753 128.448 122.820 -0.208 0.000 1.464 21 A HA -0.573 3.619 4.320 -0.215 0.000 0.368 21 A C 1.136 178.657 177.584 -0.105 0.000 4.991 21 A CA 3.210 55.174 52.037 -0.122 0.000 1.018 21 A CB -1.005 18.038 19.000 0.072 0.000 0.583 21 A HN 0.653 8.666 8.150 -0.228 0.000 0.501 22 S N -0.923 114.757 115.700 -0.033 0.000 2.377 22 S HA -0.354 4.098 4.470 -0.031 0.000 0.224 22 S C 2.234 176.808 174.600 -0.043 0.000 1.042 22 S CA 3.571 61.755 58.200 -0.026 0.000 1.086 22 S CB -0.403 62.798 63.200 0.002 0.000 0.995 22 S HN -0.075 8.234 8.310 0.002 0.002 0.428 23 H N 0.903 119.894 119.070 -0.133 0.000 2.389 23 H HA -0.214 4.275 4.556 -0.112 0.000 0.299 23 H C 2.117 177.318 175.328 -0.212 0.000 1.081 23 H CA 2.973 58.933 56.048 -0.147 0.000 1.345 23 H CB 0.289 29.968 29.762 -0.139 0.000 1.393 23 H HN -0.437 7.878 8.280 0.059 0.000 0.520 24 I N -4.222 116.288 120.570 -0.100 0.000 2.916 24 I HA -0.273 3.762 4.170 -0.224 0.000 0.267 24 I C 0.556 176.548 176.117 -0.208 0.000 1.263 24 I CA 2.404 63.525 61.300 -0.300 0.000 1.471 24 I CB -0.110 37.422 38.000 -0.780 0.000 1.089 24 I HN -0.791 7.140 8.210 -0.152 0.187 0.468 25 S N -1.072 114.537 115.700 -0.152 0.000 2.497 25 S HA -0.008 4.583 4.470 -0.102 -0.183 0.221 25 S C 1.151 175.683 174.600 -0.113 0.000 1.037 25 S CA 1.747 59.880 58.200 -0.112 0.000 0.920 25 S CB 0.841 63.991 63.200 -0.084 0.000 0.800 25 S HN -0.040 7.988 8.310 -0.138 0.199 0.505 26 K N 2.644 122.951 120.400 -0.154 0.000 2.005 26 K HA -0.166 4.077 4.320 -0.129 0.000 0.206 26 K C 2.006 178.497 176.600 -0.182 0.000 1.044 26 K CA 2.897 59.078 56.287 -0.178 0.000 0.942 26 K CB 0.066 32.416 32.500 -0.250 0.000 0.727 26 K HN -0.407 7.641 8.250 -0.170 0.101 0.439 27 T N -0.816 113.590 114.554 -0.246 0.000 2.684 27 T HA -0.234 4.025 4.350 -0.151 0.000 0.267 27 T C 0.393 175.039 174.700 -0.090 0.000 1.036 27 T CA 3.057 65.062 62.100 -0.158 0.000 1.148 27 T CB 0.313 69.119 68.868 -0.103 0.000 0.863 27 T HN -0.470 7.558 8.240 -0.353 0.000 0.436 28 M N 1.627 121.175 119.600 -0.088 0.000 2.080 28 M HA 0.022 4.474 4.480 -0.047 0.000 0.350 28 M C -2.224 174.039 176.300 -0.061 0.000 1.143 28 M CA -1.341 53.921 55.300 -0.063 0.000 1.064 28 M CB 0.782 33.343 32.600 -0.065 0.000 1.429 28 M HN -0.521 7.706 8.290 -0.106 0.000 0.418 29 N N 8.217 126.888 118.700 -0.049 0.000 2.328 29 N HA -0.277 4.550 4.740 -0.051 -0.117 0.290 29 N C -1.211 174.280 175.510 -0.031 0.000 1.355 29 N CA 1.039 54.064 53.050 -0.042 0.000 1.009 29 N CB -1.111 37.357 38.487 -0.032 0.000 1.426 29 N HN 0.172 8.525 8.380 -0.045 0.000 0.488 30 I N -4.060 116.488 120.570 -0.036 0.000 2.771 30 I HA 0.183 4.345 4.170 -0.014 0.000 0.291 30 I C -2.222 173.879 176.117 -0.028 0.000 1.527 30 I CA -1.611 59.675 61.300 -0.023 0.000 1.024 30 I CB 3.855 41.846 38.000 -0.014 0.000 1.388 30 I HN -0.539 7.641 8.210 -0.049 0.000 0.447 31 A N 2.306 125.118 122.820 -0.013 0.000 2.429 31 A HA 0.007 4.320 4.320 -0.013 0.000 0.242 31 A C 0.942 178.518 177.584 -0.014 0.000 1.088 31 A CA 0.430 52.463 52.037 -0.007 0.000 0.784 31 A CB 1.096 20.102 19.000 0.010 0.000 1.038 31 A HN 0.261 8.408 8.150 -0.005 0.000 0.501 32 R N 0.086 120.583 120.500 -0.006 0.000 2.081 32 R HA -0.342 3.952 4.340 -0.077 0.000 0.235 32 R C 1.586 177.888 176.300 0.004 0.000 1.131 32 R CA 3.217 59.306 56.100 -0.018 0.000 0.960 32 R CB -0.516 29.808 30.300 0.039 0.000 0.856 32 R HN 0.559 8.833 8.270 0.006 0.000 0.436 33 S N -0.560 115.192 115.700 0.087 0.000 2.387 33 S HA -0.078 4.584 4.470 0.320 0.000 0.226 33 S C 1.801 176.468 174.600 0.113 0.000 1.026 33 S CA 2.968 61.267 58.200 0.165 0.000 0.972 33 S CB -0.910 62.368 63.200 0.130 0.000 0.814 33 S HN 0.010 8.363 8.310 0.071 0.000 0.477 34 T N 4.610 119.197 114.554 0.056 0.000 2.833 34 T HA -0.244 4.139 4.350 0.056 0.000 0.269 34 T C 1.222 175.945 174.700 0.038 0.000 1.054 34 T CA 4.098 66.225 62.100 0.044 0.000 1.135 34 T CB -0.675 68.208 68.868 0.025 0.000 0.869 34 T HN -0.226 7.953 8.240 0.043 0.087 0.466 35 V N 0.058 119.967 119.914 -0.008 0.000 2.515 35 V HA -0.380 3.776 4.120 0.061 0.000 0.250 35 V C 1.180 177.267 176.094 -0.011 0.000 1.058 35 V CA 2.835 65.135 62.300 -0.001 0.000 1.064 35 V CB -1.053 30.747 31.823 -0.038 0.000 0.675 35 V HN -0.255 7.796 8.190 -0.033 0.119 0.461 36 Y N -2.301 118.078 120.300 0.133 0.000 2.561 36 Y HA -0.263 4.277 4.550 -0.018 0.000 0.291 36 Y C 1.962 177.868 175.900 0.010 0.000 1.141 36 Y CA 1.828 59.950 58.100 0.036 0.000 1.303 36 Y CB -1.427 37.048 38.460 0.024 0.000 1.015 36 Y HN -0.740 7.393 8.280 -0.041 0.122 0.547 37 K N 0.252 120.742 120.400 0.150 0.000 2.057 37 K HA -0.272 4.099 4.320 0.085 0.000 0.206 37 K C 1.946 178.587 176.600 0.068 0.000 1.050 37 K CA 3.606 59.947 56.287 0.090 0.000 0.935 37 K CB -0.549 31.991 32.500 0.067 0.000 0.715 37 K HN -0.608 7.539 8.250 0.128 0.180 0.439 38 V N 0.577 120.534 119.914 0.071 0.000 2.255 38 V HA -0.195 4.224 4.120 0.045 -0.272 0.243 38 V C 2.305 178.419 176.094 0.034 0.000 1.038 38 V CA 2.682 65.017 62.300 0.057 0.000 1.008 38 V CB 0.191 32.062 31.823 0.080 0.000 0.645 38 V HN -0.833 7.317 8.190 0.081 0.089 0.449 39 I N -1.461 119.121 120.570 0.021 0.000 2.335 39 I HA -0.592 3.496 4.170 -0.138 0.000 0.251 39 I C 1.581 177.663 176.117 -0.058 0.000 1.129 39 I CA 3.895 65.136 61.300 -0.099 0.000 1.402 39 I CB -0.520 37.327 38.000 -0.255 0.000 1.069 39 I HN -0.050 8.196 8.210 0.059 0.000 0.424 40 N N -1.384 117.318 118.700 0.004 0.000 2.142 40 N HA -0.225 4.489 4.740 -0.044 0.000 0.186 40 N C 1.346 176.847 175.510 -0.015 0.000 1.023 40 N CA 2.318 55.359 53.050 -0.014 0.000 0.852 40 N CB 0.006 38.500 38.487 0.010 0.000 0.998 40 N HN -0.434 7.955 8.380 0.054 0.024 0.424 41 E N -2.413 117.787 120.200 -0.000 0.000 2.153 41 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 41 E C -0.094 176.501 176.600 -0.009 0.000 0.988 41 E CA 1.566 57.966 56.400 -0.000 0.000 0.811 41 E CB 0.238 29.944 29.700 0.011 0.000 0.746 41 E HN -0.629 7.642 8.360 0.013 0.097 0.466 42 S N -4.604 111.086 115.700 -0.017 0.000 3.521 42 S HA -0.358 4.093 4.470 -0.032 0.000 0.328 42 S C -0.880 173.717 174.600 -0.006 0.000 1.165 42 S CA 0.865 59.052 58.200 -0.022 0.000 0.941 42 S CB -1.650 61.534 63.200 -0.027 0.000 0.951 42 S HN -0.311 7.867 8.310 -0.020 0.120 0.539 43 N N 0.000 118.702 118.700 0.004 0.000 1.763 43 N HA 0.000 4.744 4.740 0.006 0.000 0.220 43 N CA 0.000 53.056 53.050 0.010 0.000 0.885 43 N CB 0.000 38.495 38.487 0.014 0.000 1.341 43 N HN 0.000 8.356 8.380 0.006 0.027 0.667