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 2dah_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHFQ VQLEQLRSMG FLNREANLQA LIATGGDVDA AVEKLRQSSG DATA SEQUENCE PSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.573 116.275 115.700 0.002 0.000 2.653 2 S HA 0.059 4.530 4.470 0.001 0.000 0.272 2 S C 0.062 174.664 174.600 0.003 0.000 1.221 2 S CA -0.172 58.029 58.200 0.002 0.000 1.149 2 S CB -0.186 63.015 63.200 0.003 0.000 1.029 2 S HN 0.189 8.501 8.310 0.004 0.000 0.481 3 S N 2.971 118.672 115.700 0.002 0.000 3.416 3 S HA -0.162 4.309 4.470 0.001 0.000 0.534 3 S C -0.966 173.635 174.600 0.002 0.000 0.664 3 S CA 0.464 58.665 58.200 0.002 0.000 1.377 3 S CB 0.333 63.534 63.200 0.002 0.000 1.037 3 S HN 0.394 8.705 8.310 0.001 0.000 0.845 4 G N 1.946 110.747 108.800 0.002 0.000 2.322 4 G HA2 -0.156 3.805 3.960 0.003 0.000 0.289 4 G HA3 -0.156 3.806 3.960 0.004 0.000 0.289 4 G C -1.013 173.888 174.900 0.002 0.000 1.687 4 G CA -0.730 44.371 45.100 0.003 0.000 0.944 4 G HN -0.247 8.043 8.290 0.001 0.000 0.718 5 S N 0.180 115.881 115.700 0.002 0.000 2.553 5 S HA -0.119 4.350 4.470 -0.001 0.000 0.271 5 S C -0.092 174.509 174.600 0.002 0.000 1.362 5 S CA 0.494 58.694 58.200 0.001 0.000 1.010 5 S CB 0.958 64.158 63.200 -0.000 0.000 0.865 5 S HN -0.131 8.181 8.310 0.002 0.000 0.543 6 S N 1.636 117.337 115.700 0.001 0.000 2.528 6 S HA 0.124 4.594 4.470 0.001 0.000 0.303 6 S C 0.363 174.969 174.600 0.010 0.000 1.123 6 S CA -0.700 57.501 58.200 0.002 0.000 1.138 6 S CB -0.056 63.142 63.200 -0.002 0.000 0.984 6 S HN 0.122 8.432 8.310 0.000 0.000 0.474 7 G N 4.629 113.435 108.800 0.011 0.000 2.634 7 G HA2 0.023 3.994 3.960 0.018 0.000 0.255 7 G HA3 0.023 3.998 3.960 0.025 0.000 0.255 7 G C 0.139 175.052 174.900 0.022 0.000 1.205 7 G CA -0.616 44.497 45.100 0.022 0.000 0.884 7 G HN 0.317 8.613 8.290 0.010 0.000 0.549 8 H N 0.635 119.592 119.070 -0.188 0.000 2.281 8 H HA -0.128 4.193 4.556 -0.391 0.000 0.310 8 H C 1.237 176.281 175.328 -0.472 0.000 1.052 8 H CA 1.321 57.105 56.048 -0.440 0.000 1.331 8 H CB 0.315 29.708 29.762 -0.615 0.000 1.419 8 H HN 0.134 8.454 8.280 0.067 0.000 0.518 9 F N -0.299 119.717 119.950 0.110 0.000 2.578 9 F HA 0.452 5.214 4.527 -0.005 -0.238 0.314 9 F C 0.210 176.026 175.800 0.026 0.000 1.225 9 F CA -2.014 56.005 58.000 0.031 0.000 1.215 9 F CB -1.676 37.340 39.000 0.026 0.000 1.448 9 F HN 0.190 8.528 8.300 0.063 0.000 0.548 10 Q N 3.090 122.966 119.800 0.127 0.000 1.967 10 Q HA -0.180 4.219 4.340 0.100 0.000 0.196 10 Q C 0.995 177.043 176.000 0.081 0.000 0.978 10 Q CA 3.223 59.080 55.803 0.089 0.000 0.833 10 Q CB 0.235 29.004 28.738 0.050 0.000 0.898 10 Q HN -0.486 7.779 8.270 0.067 0.045 0.446 11 V N 0.319 120.270 119.914 0.062 0.000 2.250 11 V HA -0.520 3.626 4.120 0.044 0.000 0.253 11 V C 2.337 178.468 176.094 0.062 0.000 1.065 11 V CA 4.332 66.663 62.300 0.052 0.000 1.039 11 V CB -0.409 31.437 31.823 0.038 0.000 0.647 11 V HN 0.268 8.487 8.190 0.048 0.000 0.446 12 Q N -3.033 116.816 119.800 0.082 0.000 2.112 12 Q HA -0.340 4.243 4.340 0.047 -0.215 0.206 12 Q C 2.877 178.908 176.000 0.051 0.000 0.987 12 Q CA 3.236 59.080 55.803 0.067 0.000 0.858 12 Q CB -0.398 28.397 28.738 0.094 0.000 0.905 12 Q HN 0.199 8.531 8.270 0.103 0.000 0.420 13 L N -1.027 120.242 121.223 0.077 0.000 2.056 13 L HA -0.423 3.937 4.340 0.033 0.000 0.207 13 L C 1.522 178.433 176.870 0.069 0.000 1.078 13 L CA 2.684 57.563 54.840 0.065 0.000 0.749 13 L CB -0.437 41.675 42.059 0.087 0.000 0.901 13 L HN -0.120 8.074 8.230 0.112 0.104 0.433 14 E N -0.328 119.912 120.200 0.065 0.000 2.045 14 E HA -0.592 3.793 4.350 0.057 0.000 0.212 14 E C 2.196 178.835 176.600 0.066 0.000 1.039 14 E CA 3.837 60.273 56.400 0.059 0.000 0.860 14 E CB -0.276 29.452 29.700 0.048 0.000 0.776 14 E HN 0.469 8.676 8.360 0.066 0.193 0.467 15 Q N -1.837 118.001 119.800 0.064 0.000 2.029 15 Q HA -0.367 4.010 4.340 0.062 0.000 0.209 15 Q C 2.811 178.882 176.000 0.120 0.000 0.999 15 Q CA 3.056 58.904 55.803 0.074 0.000 0.857 15 Q CB -0.196 28.581 28.738 0.063 0.000 0.926 15 Q HN -0.605 7.699 8.270 0.056 0.000 0.415 16 L N -1.420 119.890 121.223 0.146 0.000 1.997 16 L HA -0.513 4.123 4.340 0.494 0.000 0.216 16 L C 2.316 179.362 176.870 0.294 0.000 1.074 16 L CA 2.925 57.947 54.840 0.303 0.000 0.763 16 L CB -0.653 41.475 42.059 0.115 0.000 0.890 16 L HN -0.656 7.630 8.230 0.094 0.000 0.434 17 R N -1.946 118.656 120.500 0.170 0.000 2.113 17 R HA -0.460 3.965 4.340 0.141 0.000 0.244 17 R C 2.155 178.502 176.300 0.079 0.000 1.142 17 R CA 3.199 59.370 56.100 0.119 0.000 0.953 17 R CB -0.351 29.997 30.300 0.079 0.000 0.860 17 R HN 0.700 8.931 8.270 0.130 0.117 0.438 18 S N -2.301 113.441 115.700 0.070 0.000 2.356 18 S HA -0.253 4.232 4.470 0.024 0.000 0.223 18 S C 1.911 176.517 174.600 0.010 0.000 1.032 18 S CA 2.649 60.871 58.200 0.036 0.000 1.005 18 S CB -0.105 63.116 63.200 0.037 0.000 0.867 18 S HN -0.324 7.945 8.310 0.081 0.090 0.449 19 M N -3.340 116.278 119.600 0.031 0.000 2.346 19 M HA -0.209 4.239 4.480 -0.053 0.000 0.263 19 M C 0.569 176.742 176.300 -0.212 0.000 1.064 19 M CA 1.599 56.863 55.300 -0.061 0.000 1.083 19 M CB 0.474 33.085 32.600 0.019 0.000 1.399 19 M HN -0.191 8.083 8.290 0.099 0.075 0.435 20 G N -3.725 104.990 108.800 -0.141 0.000 2.143 20 G HA2 -0.267 3.648 3.960 -0.076 0.000 0.175 20 G HA3 -0.267 3.566 3.960 -0.211 0.000 0.175 20 G C -0.293 174.501 174.900 -0.177 0.000 1.004 20 G CA -0.527 44.476 45.100 -0.163 0.000 0.671 20 G HN -0.523 7.572 8.290 -0.024 0.180 0.512 21 F N 1.715 121.665 119.950 0.000 0.000 2.626 21 F HA 0.068 4.593 4.527 -0.003 0.000 0.353 21 F C -0.574 175.227 175.800 0.002 0.000 1.230 21 F CA -1.220 56.779 58.000 -0.002 0.000 1.298 21 F CB -1.600 37.397 39.000 -0.004 0.000 1.670 21 F HN 0.068 8.335 8.300 0.113 0.100 0.633 22 L N 3.845 125.151 121.223 0.139 0.000 2.821 22 L HA -0.042 4.354 4.340 0.093 0.000 0.239 22 L C -0.387 176.538 176.870 0.090 0.000 1.391 22 L CA -0.747 54.148 54.840 0.092 0.000 1.231 22 L CB -2.908 39.180 42.059 0.049 0.000 1.598 22 L HN -0.314 7.927 8.230 0.082 0.039 0.428 23 N N -0.389 118.380 118.700 0.115 0.000 2.646 23 N HA 0.194 4.970 4.740 0.061 0.000 0.296 23 N C 0.194 175.733 175.510 0.049 0.000 1.886 23 N CA -0.297 52.800 53.050 0.079 0.000 0.855 23 N CB 0.783 39.326 38.487 0.095 0.000 1.336 23 N HN -0.301 8.083 8.380 0.154 0.088 0.496 24 R N 0.803 121.332 120.500 0.049 0.000 2.159 24 R HA -0.495 3.862 4.340 0.027 0.000 0.252 24 R C 1.316 177.628 176.300 0.019 0.000 1.144 24 R CA 4.241 60.362 56.100 0.035 0.000 0.961 24 R CB -0.435 29.893 30.300 0.048 0.000 0.877 24 R HN 0.546 8.850 8.270 0.058 0.000 0.444 25 E N -1.308 118.906 120.200 0.023 0.000 2.065 25 E HA -0.343 4.021 4.350 0.023 0.000 0.201 25 E C 1.874 178.473 176.600 -0.003 0.000 1.016 25 E CA 3.315 59.725 56.400 0.016 0.000 0.818 25 E CB -0.457 29.253 29.700 0.017 0.000 0.749 25 E HN 0.460 8.841 8.360 0.029 -0.004 0.453 26 A N -1.705 121.110 122.820 -0.009 0.000 1.854 26 A HA -0.249 4.052 4.320 -0.030 0.000 0.214 26 A C 2.157 179.689 177.584 -0.087 0.000 1.192 26 A CA 3.269 55.286 52.037 -0.034 0.000 0.611 26 A CB -0.749 18.244 19.000 -0.013 0.000 0.832 26 A HN -0.002 8.069 8.150 0.006 0.083 0.442 27 N N -0.446 118.191 118.700 -0.105 0.000 2.060 27 N HA -0.386 4.186 4.740 -0.279 0.000 0.195 27 N C 2.134 177.523 175.510 -0.201 0.000 1.028 27 N CA 2.673 55.607 53.050 -0.192 0.000 0.861 27 N CB -0.579 37.815 38.487 -0.156 0.000 1.029 27 N HN 0.144 8.373 8.380 -0.061 0.115 0.428 28 L N 0.876 122.033 121.223 -0.111 0.000 1.944 28 L HA -0.494 3.748 4.340 -0.162 0.000 0.218 28 L C 1.633 178.403 176.870 -0.167 0.000 1.075 28 L CA 4.186 58.970 54.840 -0.093 0.000 0.767 28 L CB -0.204 41.894 42.059 0.066 0.000 0.890 28 L HN 0.865 8.942 8.230 -0.051 0.122 0.434 29 Q N -2.578 117.175 119.800 -0.079 0.000 2.103 29 Q HA -0.567 3.753 4.340 -0.032 0.000 0.213 29 Q C 2.434 178.355 176.000 -0.131 0.000 1.008 29 Q CA 3.282 59.043 55.803 -0.070 0.000 0.879 29 Q CB -0.570 28.142 28.738 -0.043 0.000 0.946 29 Q HN -0.514 7.730 8.270 -0.043 0.000 0.413 30 A N -0.402 122.319 122.820 -0.164 0.000 1.865 30 A HA -0.312 3.924 4.320 -0.140 0.000 0.217 30 A C 2.229 179.651 177.584 -0.269 0.000 1.191 30 A CA 3.120 55.043 52.037 -0.189 0.000 0.623 30 A CB -0.791 18.087 19.000 -0.203 0.000 0.826 30 A HN 0.276 8.345 8.150 -0.152 -0.011 0.444 31 L N -1.263 119.706 121.223 -0.423 0.000 2.081 31 L HA -0.361 3.683 4.340 -0.493 0.000 0.212 31 L C 2.997 179.462 176.870 -0.674 0.000 1.080 31 L CA 3.256 57.677 54.840 -0.698 0.000 0.754 31 L CB -0.135 41.217 42.059 -1.179 0.000 0.893 31 L HN 0.543 8.341 8.230 -0.405 0.189 0.433 32 I N -1.199 119.084 120.570 -0.479 0.000 2.179 32 I HA -0.675 3.530 4.170 0.059 0.000 0.242 32 I C 2.070 178.153 176.117 -0.057 0.000 1.088 32 I CA 3.991 65.228 61.300 -0.105 0.000 1.357 32 I CB -0.495 37.535 38.000 0.049 0.000 1.051 32 I HN 0.447 8.197 8.210 -0.416 0.211 0.409 33 A N -1.121 121.644 122.820 -0.090 0.000 1.859 33 A HA -0.288 4.015 4.320 -0.028 0.000 0.217 33 A C 2.016 179.566 177.584 -0.057 0.000 1.198 33 A CA 3.166 55.168 52.037 -0.058 0.000 0.629 33 A CB -0.370 18.590 19.000 -0.067 0.000 0.830 33 A HN 0.267 8.168 8.150 -0.122 0.176 0.446 34 T N -3.332 111.166 114.554 -0.094 0.000 2.708 34 T HA -0.193 4.126 4.350 -0.053 0.000 0.266 34 T C 1.682 176.356 174.700 -0.043 0.000 1.037 34 T CA 1.123 63.178 62.100 -0.075 0.000 1.146 34 T CB 0.873 69.677 68.868 -0.107 0.000 0.865 34 T HN -0.116 8.042 8.240 -0.137 0.000 0.435 35 G N -0.404 108.367 108.800 -0.048 0.000 2.155 35 G HA2 -0.186 3.916 3.960 0.111 0.000 0.135 35 G HA3 -0.186 3.801 3.960 0.045 0.000 0.135 35 G C -0.345 174.628 174.900 0.121 0.000 1.023 35 G CA -0.438 44.694 45.100 0.052 0.000 0.688 35 G HN 0.339 8.420 8.290 -0.128 0.133 0.499 36 G N -1.513 107.288 108.800 0.002 0.000 2.307 36 G HA2 -0.390 3.584 3.960 0.023 0.000 0.210 36 G HA3 -0.390 3.749 3.960 0.300 0.000 0.210 36 G C -0.705 174.180 174.900 -0.026 0.000 1.005 36 G CA 0.048 45.214 45.100 0.111 0.000 0.634 36 G HN 0.399 8.443 8.290 -0.227 0.110 0.496 37 D N 2.246 122.621 120.400 -0.042 0.000 2.586 37 D HA -0.069 4.560 4.640 -0.018 0.000 0.234 37 D C 0.870 177.117 176.300 -0.088 0.000 1.132 37 D CA 0.642 54.614 54.000 -0.047 0.000 0.860 37 D CB 0.709 41.482 40.800 -0.045 0.000 1.159 37 D HN -0.201 8.083 8.370 -0.030 0.068 0.490 38 V N 7.378 127.255 119.914 -0.061 0.000 2.403 38 V HA -0.319 3.722 4.120 -0.132 0.000 0.239 38 V C 0.998 177.050 176.094 -0.070 0.000 1.041 38 V CA 3.588 65.840 62.300 -0.080 0.000 1.051 38 V CB 0.145 31.945 31.823 -0.038 0.000 0.704 38 V HN 0.289 8.460 8.190 -0.032 0.000 0.472 39 D N 0.588 120.969 120.400 -0.032 0.000 2.154 39 D HA -0.316 4.325 4.640 0.001 0.000 0.190 39 D C 2.066 178.347 176.300 -0.031 0.000 1.003 39 D CA 3.585 57.575 54.000 -0.016 0.000 0.849 39 D CB -0.276 40.520 40.800 -0.006 0.000 0.942 39 D HN -0.019 8.339 8.370 -0.021 0.000 0.446 40 A N -2.040 120.754 122.820 -0.043 0.000 1.851 40 A HA -0.312 3.987 4.320 -0.034 0.000 0.216 40 A C 1.875 179.412 177.584 -0.077 0.000 1.195 40 A CA 3.138 55.145 52.037 -0.050 0.000 0.622 40 A CB -0.723 18.246 19.000 -0.051 0.000 0.831 40 A HN 0.443 9.053 8.150 -0.042 -0.485 0.444 41 A N -1.096 121.652 122.820 -0.120 0.000 1.896 41 A HA -0.459 3.762 4.320 -0.165 0.000 0.220 41 A C 2.024 179.496 177.584 -0.186 0.000 1.206 41 A CA 2.889 54.818 52.037 -0.180 0.000 0.647 41 A CB -0.974 17.875 19.000 -0.252 0.000 0.828 41 A HN -0.738 7.340 8.150 -0.121 0.000 0.455 42 V N -0.996 118.817 119.914 -0.168 0.000 2.250 42 V HA -0.752 3.238 4.120 -0.217 0.000 0.250 42 V C 1.995 178.093 176.094 0.006 0.000 1.060 42 V CA 4.937 67.190 62.300 -0.077 0.000 1.030 42 V CB -0.554 31.302 31.823 0.055 0.000 0.643 42 V HN 0.600 8.594 8.190 -0.146 0.109 0.445 43 E N -2.158 118.039 120.200 -0.004 0.000 2.171 43 E HA -0.365 4.003 4.350 0.029 0.000 0.197 43 E C 2.546 179.144 176.600 -0.003 0.000 0.997 43 E CA 3.534 59.938 56.400 0.006 0.000 0.810 43 E CB -0.550 29.147 29.700 -0.004 0.000 0.738 43 E HN -0.273 8.010 8.360 -0.018 0.066 0.467 44 K N -0.086 120.293 120.400 -0.035 0.000 2.029 44 K HA -0.119 4.188 4.320 -0.023 0.000 0.205 44 K C 2.176 178.760 176.600 -0.027 0.000 1.042 44 K CA 2.207 58.470 56.287 -0.040 0.000 0.949 44 K CB -0.014 32.445 32.500 -0.068 0.000 0.740 44 K HN -0.140 7.908 8.250 -0.062 0.164 0.442 45 L N 0.011 121.193 121.223 -0.068 0.000 2.034 45 L HA -0.558 3.761 4.340 -0.036 0.000 0.217 45 L C 2.127 179.064 176.870 0.112 0.000 1.077 45 L CA 3.674 58.498 54.840 -0.026 0.000 0.769 45 L CB -0.572 41.336 42.059 -0.252 0.000 0.890 45 L HN 0.713 8.738 8.230 -0.136 0.124 0.435 46 R N -2.335 118.252 120.500 0.145 0.000 2.094 46 R HA -0.430 4.012 4.340 0.171 0.000 0.239 46 R C 2.346 178.687 176.300 0.069 0.000 1.137 46 R CA 3.259 59.438 56.100 0.131 0.000 0.943 46 R CB -0.313 30.052 30.300 0.108 0.000 0.850 46 R HN 0.454 8.697 8.270 0.127 0.103 0.433 47 Q N -1.990 117.835 119.800 0.042 0.000 2.002 47 Q HA -0.337 4.017 4.340 0.024 0.000 0.204 47 Q C 1.855 177.868 176.000 0.023 0.000 0.988 47 Q CA 2.971 58.788 55.803 0.024 0.000 0.843 47 Q CB 0.170 28.914 28.738 0.011 0.000 0.908 47 Q HN -0.554 7.680 8.270 0.037 0.058 0.420 48 S N -0.538 115.174 115.700 0.019 0.000 2.380 48 S HA -0.324 4.151 4.470 0.008 0.000 0.229 48 S C 1.052 175.668 174.600 0.027 0.000 1.050 48 S CA 2.530 60.739 58.200 0.016 0.000 1.100 48 S CB 0.301 63.505 63.200 0.007 0.000 0.984 48 S HN 0.207 8.416 8.310 0.013 0.109 0.434 49 S N 1.855 117.583 115.700 0.046 0.000 2.752 49 S HA -0.232 4.263 4.470 0.043 0.000 0.329 49 S C 0.548 175.167 174.600 0.031 0.000 1.204 49 S CA 1.159 59.388 58.200 0.048 0.000 1.252 49 S CB 0.172 63.417 63.200 0.075 0.000 1.053 49 S HN -0.318 7.924 8.310 0.063 0.106 0.533 50 G N 4.727 113.540 108.800 0.022 0.000 2.590 50 G HA2 0.012 3.980 3.960 0.014 0.000 0.276 50 G HA3 0.012 3.979 3.960 0.012 0.000 0.276 50 G C -2.063 172.844 174.900 0.012 0.000 1.337 50 G CA -1.260 43.849 45.100 0.014 0.000 1.030 50 G HN -0.494 7.809 8.290 0.021 0.000 0.534 51 P HA -0.072 4.351 4.420 0.004 0.000 0.268 51 P C -1.201 176.101 177.300 0.003 0.000 1.485 51 P CA -0.050 63.053 63.100 0.005 0.000 1.102 51 P CB -1.483 30.218 31.700 0.003 0.000 1.501 52 S N 1.797 117.498 115.700 0.002 0.000 3.688 52 S HA -0.311 4.158 4.470 -0.002 0.000 0.561 52 S C -1.394 173.208 174.600 0.003 0.000 0.708 52 S CA 1.488 59.688 58.200 0.000 0.000 1.405 52 S CB -0.762 62.437 63.200 -0.002 0.000 0.887 52 S HN 0.186 8.498 8.310 0.002 0.000 0.801 53 S N 0.737 116.441 115.700 0.006 0.000 2.556 53 S HA 0.143 4.617 4.470 0.006 0.000 0.280 53 S C -2.156 172.452 174.600 0.013 0.000 1.141 53 S CA -0.053 58.152 58.200 0.009 0.000 0.883 53 S CB 1.007 64.213 63.200 0.009 0.000 1.103 53 S HN 0.106 8.420 8.310 0.007 0.000 0.453 54 G N 0.000 108.808 108.800 0.013 0.000 5.446 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 54 G CA 0.000 45.110 45.100 0.017 0.000 0.502 54 G HN 0.000 8.296 8.290 0.010 0.000 0.925