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 2drn_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMGHIQIPPG LTELLQGYTV EVLRQQPPDL VDFAVEYFTR LREARR 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 H HA 0.000 4.585 4.556 0.048 0.000 0.296 1 H C 0.000 175.363 175.328 0.059 0.000 0.993 1 H CA 0.000 56.083 56.048 0.057 0.000 1.023 1 H CB 0.000 29.825 29.762 0.105 0.000 1.292 2 M N 6.060 125.733 119.600 0.121 0.000 3.568 2 M HA 0.134 4.662 4.480 0.079 0.000 0.213 2 M C -0.981 175.369 176.300 0.083 0.000 1.256 2 M CA -0.253 55.096 55.300 0.082 0.000 1.418 2 M CB -0.947 31.677 32.600 0.040 0.000 1.102 2 M HN 0.303 8.646 8.290 0.089 0.000 0.599 3 G N 0.621 109.491 108.800 0.117 0.000 4.340 3 G HA2 -0.036 3.948 3.960 0.040 0.000 0.232 3 G HA3 -0.036 3.944 3.960 0.034 0.000 0.232 3 G C -1.252 173.678 174.900 0.050 0.000 3.572 3 G CA 0.377 45.513 45.100 0.060 0.000 0.648 3 G HN -0.257 8.071 8.290 0.177 0.069 0.221 4 H N 0.862 119.949 119.070 0.030 0.000 2.695 4 H HA 0.247 4.798 4.556 -0.008 0.000 0.222 4 H C -1.402 173.927 175.328 0.001 0.000 1.412 4 H CA 0.456 56.505 56.048 0.002 0.000 1.347 4 H CB 1.145 30.896 29.762 -0.017 0.000 1.858 4 H HN 0.197 8.579 8.280 0.170 0.000 0.519 5 I N 0.868 121.515 120.570 0.129 0.000 2.509 5 I HA 0.302 4.532 4.170 0.100 0.000 0.293 5 I C -1.178 174.977 176.117 0.062 0.000 1.020 5 I CA 0.173 61.527 61.300 0.090 0.000 1.088 5 I CB 1.545 39.579 38.000 0.057 0.000 1.267 5 I HN -0.270 7.979 8.210 0.065 0.000 0.430 6 Q N 7.580 127.414 119.800 0.056 0.000 3.051 6 Q HA 0.117 4.470 4.340 0.022 0.000 0.235 6 Q C -1.810 174.206 176.000 0.027 0.000 0.657 6 Q CA 0.353 56.177 55.803 0.035 0.000 1.017 6 Q CB 0.508 29.271 28.738 0.041 0.000 1.508 6 Q HN 0.243 8.548 8.270 0.058 0.000 0.357 7 I N -3.536 117.048 120.570 0.022 0.000 2.816 7 I HA 0.303 4.481 4.170 0.013 0.000 0.279 7 I C -2.585 173.541 176.117 0.015 0.000 1.662 7 I CA -1.919 59.391 61.300 0.017 0.000 0.785 7 I CB 0.200 38.211 38.000 0.017 0.000 1.738 7 I HN -0.132 8.092 8.210 0.024 0.000 0.561 8 P HA 0.342 4.769 4.420 0.013 0.000 0.276 8 P C -1.117 176.190 177.300 0.013 0.000 1.243 8 P CA -0.801 62.306 63.100 0.011 0.000 0.768 8 P CB -0.286 31.418 31.700 0.006 0.000 0.856 9 P HA 0.020 4.453 4.420 0.021 0.000 0.302 9 P C 0.666 177.980 177.300 0.023 0.000 1.301 9 P CA -0.323 62.789 63.100 0.020 0.000 0.745 9 P CB 0.512 32.225 31.700 0.021 0.000 1.331 10 G N -3.163 105.655 108.800 0.031 0.000 2.313 10 G HA2 -0.293 3.691 3.960 0.040 0.000 0.215 10 G HA3 -0.293 3.685 3.960 0.030 0.000 0.215 10 G C 0.715 175.645 174.900 0.051 0.000 1.023 10 G CA -0.043 45.079 45.100 0.037 0.000 0.626 10 G HN 0.149 8.459 8.290 0.033 0.000 0.503 11 L N -0.185 121.065 121.223 0.046 0.000 2.362 11 L HA -0.116 4.266 4.340 0.070 0.000 0.219 11 L C 0.475 177.394 176.870 0.082 0.000 1.134 11 L CA 2.242 57.118 54.840 0.061 0.000 0.807 11 L CB -0.067 42.015 42.059 0.039 0.000 0.927 11 L HN 0.284 8.456 8.230 0.034 0.078 0.447 12 T N 1.825 116.420 114.554 0.069 0.000 2.643 12 T HA -0.207 4.189 4.350 0.075 0.000 0.256 12 T C 1.619 176.371 174.700 0.088 0.000 1.061 12 T CA 3.954 66.097 62.100 0.072 0.000 1.163 12 T CB -0.535 68.365 68.868 0.053 0.000 0.865 12 T HN -0.024 8.200 8.240 0.056 0.049 0.407 13 E N 1.502 121.749 120.200 0.079 0.000 2.171 13 E HA -0.276 4.120 4.350 0.077 0.000 0.197 13 E C 2.211 178.885 176.600 0.124 0.000 0.997 13 E CA 3.079 59.530 56.400 0.086 0.000 0.810 13 E CB -0.569 29.174 29.700 0.071 0.000 0.738 13 E HN 0.106 8.505 8.360 0.066 0.000 0.467 14 L N -0.180 121.129 121.223 0.144 0.000 1.988 14 L HA -0.261 4.213 4.340 0.224 0.000 0.207 14 L C 1.699 178.733 176.870 0.273 0.000 1.071 14 L CA 3.255 58.224 54.840 0.215 0.000 0.744 14 L CB 0.077 42.261 42.059 0.207 0.000 0.893 14 L HN -0.662 7.617 8.230 0.120 0.023 0.433 15 L N -1.835 119.534 121.223 0.243 0.000 2.012 15 L HA -0.495 4.067 4.340 0.369 0.000 0.210 15 L C 2.126 179.140 176.870 0.239 0.000 1.073 15 L CA 3.623 58.629 54.840 0.277 0.000 0.748 15 L CB -0.463 41.718 42.059 0.203 0.000 0.891 15 L HN -0.461 7.885 8.230 0.194 0.000 0.431 16 Q N -1.449 118.446 119.800 0.159 0.000 2.112 16 Q HA -0.412 3.982 4.340 0.090 0.000 0.206 16 Q C 2.675 178.732 176.000 0.095 0.000 0.987 16 Q CA 3.380 59.247 55.803 0.106 0.000 0.858 16 Q CB -0.155 28.630 28.738 0.078 0.000 0.905 16 Q HN 0.006 8.362 8.270 0.144 0.000 0.420 17 G N -1.825 107.046 108.800 0.120 0.000 2.446 17 G HA2 -0.355 3.622 3.960 0.029 0.000 0.217 17 G HA3 -0.355 3.672 3.960 0.111 0.000 0.217 17 G C 0.900 175.804 174.900 0.006 0.000 1.168 17 G CA 1.960 47.101 45.100 0.068 0.000 0.771 17 G HN -0.525 7.851 8.290 0.149 0.003 0.551 18 Y N 1.711 121.957 120.300 -0.091 0.000 2.193 18 Y HA -0.360 3.939 4.550 -0.418 0.000 0.285 18 Y C 1.697 177.555 175.900 -0.071 0.000 1.166 18 Y CA 2.762 60.770 58.100 -0.153 0.000 1.181 18 Y CB -0.138 38.347 38.460 0.042 0.000 0.976 18 Y HN -0.389 8.004 8.280 0.303 0.068 0.520 19 T N -0.039 114.486 114.554 -0.047 0.000 2.867 19 T HA -0.303 3.915 4.350 -0.220 0.000 0.268 19 T C 1.963 176.568 174.700 -0.158 0.000 1.057 19 T CA 4.006 66.026 62.100 -0.134 0.000 1.136 19 T CB -0.619 68.234 68.868 -0.026 0.000 0.874 19 T HN -0.578 7.591 8.240 0.092 0.126 0.466 20 V N 1.370 121.214 119.914 -0.117 0.000 2.951 20 V HA -0.173 3.885 4.120 -0.102 0.000 0.255 20 V C 1.630 177.636 176.094 -0.146 0.000 1.088 20 V CA 2.945 65.179 62.300 -0.109 0.000 1.109 20 V CB -0.935 30.849 31.823 -0.064 0.000 0.724 20 V HN -0.153 7.852 8.190 -0.079 0.138 0.471 21 E N 0.355 120.445 120.200 -0.184 0.000 2.042 21 E HA -0.290 4.000 4.350 -0.099 0.000 0.189 21 E C 2.115 178.531 176.600 -0.306 0.000 0.974 21 E CA 3.090 59.402 56.400 -0.146 0.000 0.806 21 E CB -0.100 29.557 29.700 -0.071 0.000 0.769 21 E HN -0.257 7.854 8.360 -0.199 0.129 0.451 22 V N 0.639 120.246 119.914 -0.511 0.000 2.469 22 V HA -0.312 3.099 4.120 -1.181 0.000 0.251 22 V C 1.962 177.774 176.094 -0.469 0.000 1.064 22 V CA 4.425 66.270 62.300 -0.759 0.000 1.066 22 V CB -1.153 30.181 31.823 -0.815 0.000 0.667 22 V HN 0.066 7.962 8.190 -0.490 0.000 0.461 23 L N -3.108 117.921 121.223 -0.324 0.000 2.240 23 L HA -0.168 4.045 4.340 -0.212 0.000 0.211 23 L C 1.927 178.689 176.870 -0.180 0.000 1.106 23 L CA 2.360 57.070 54.840 -0.217 0.000 0.793 23 L CB -1.250 40.712 42.059 -0.163 0.000 0.927 23 L HN -0.576 7.451 8.230 -0.313 0.016 0.446 24 R N -0.368 120.026 120.500 -0.176 0.000 2.052 24 R HA -0.195 4.085 4.340 -0.100 0.000 0.226 24 R C 1.748 177.969 176.300 -0.131 0.000 1.145 24 R CA 2.162 58.187 56.100 -0.124 0.000 0.952 24 R CB 0.285 30.527 30.300 -0.097 0.000 0.847 24 R HN -0.561 7.491 8.270 -0.198 0.099 0.431 25 Q N -4.115 115.581 119.800 -0.173 0.000 2.187 25 Q HA -0.044 4.238 4.340 -0.095 0.000 0.199 25 Q C -0.873 175.004 176.000 -0.204 0.000 0.957 25 Q CA 1.264 56.972 55.803 -0.158 0.000 0.857 25 Q CB 0.809 29.457 28.738 -0.149 0.000 0.929 25 Q HN -0.361 7.784 8.270 -0.210 0.000 0.453 26 Q N -2.863 116.759 119.800 -0.296 0.000 2.454 26 Q HA -0.309 3.974 4.340 -0.299 -0.123 0.341 26 Q C -2.402 173.460 176.000 -0.230 0.000 1.437 26 Q CA -0.544 55.104 55.803 -0.258 0.000 0.935 26 Q CB -1.077 27.563 28.738 -0.163 0.000 1.164 26 Q HN -0.496 7.457 8.270 -0.364 0.098 0.373 27 P HA 0.246 4.597 4.420 -0.115 0.000 0.274 27 P C -2.042 175.188 177.300 -0.116 0.000 1.246 27 P CA -1.279 61.708 63.100 -0.189 0.000 0.795 27 P CB 0.086 31.649 31.700 -0.229 0.000 1.006 28 P HA -0.060 4.337 4.420 -0.037 0.000 0.217 28 P C -0.843 176.454 177.300 -0.006 0.000 1.154 28 P CA 1.111 64.196 63.100 -0.025 0.000 0.841 28 P CB 0.546 32.244 31.700 -0.003 0.000 0.788 29 D N -0.935 119.481 120.400 0.027 0.000 2.425 29 D HA 0.162 4.829 4.640 0.044 0.000 0.240 29 D C -0.626 175.742 176.300 0.112 0.000 1.080 29 D CA -0.457 53.580 54.000 0.061 0.000 0.836 29 D CB 1.298 42.143 40.800 0.074 0.000 1.125 29 D HN -0.044 8.349 8.370 0.038 0.000 0.525 30 L N 5.266 126.554 121.223 0.108 0.000 2.156 30 L HA -0.142 4.337 4.340 0.231 0.000 0.208 30 L C 0.726 177.779 176.870 0.305 0.000 1.095 30 L CA 2.740 57.707 54.840 0.210 0.000 0.770 30 L CB 0.290 42.436 42.059 0.146 0.000 0.914 30 L HN 0.473 8.745 8.230 0.071 0.000 0.439 31 V N -0.728 119.309 119.914 0.204 0.000 2.252 31 V HA -0.484 3.748 4.120 0.186 0.000 0.249 31 V C 1.878 178.084 176.094 0.186 0.000 1.056 31 V CA 4.499 66.906 62.300 0.178 0.000 1.022 31 V CB -1.071 30.822 31.823 0.117 0.000 0.641 31 V HN -0.176 8.106 8.190 0.153 0.000 0.445 32 D N -1.319 119.185 120.400 0.173 0.000 2.097 32 D HA -0.253 4.454 4.640 0.113 0.000 0.197 32 D C 2.187 178.605 176.300 0.196 0.000 0.984 32 D CA 2.871 56.963 54.000 0.152 0.000 0.826 32 D CB -0.343 40.536 40.800 0.131 0.000 0.973 32 D HN -0.119 8.346 8.370 0.158 0.000 0.460 33 F N 0.925 120.944 119.950 0.115 0.000 2.161 33 F HA -0.442 4.151 4.527 0.110 0.000 0.300 33 F C 0.805 176.735 175.800 0.218 0.000 1.089 33 F CA 3.112 61.197 58.000 0.140 0.000 1.282 33 F CB -0.005 39.066 39.000 0.118 0.000 1.010 33 F HN -0.673 7.860 8.300 0.389 0.000 0.485 34 A N -0.282 122.756 122.820 0.362 0.000 1.877 34 A HA -0.370 4.062 4.320 0.187 0.000 0.216 34 A C 1.856 179.513 177.584 0.121 0.000 1.186 34 A CA 3.404 55.584 52.037 0.240 0.000 0.620 34 A CB -0.918 18.261 19.000 0.299 0.000 0.822 34 A HN 0.592 8.807 8.150 0.454 0.207 0.443 35 V N -2.424 117.556 119.914 0.111 0.000 2.594 35 V HA -0.342 3.843 4.120 0.108 0.000 0.253 35 V C 1.990 178.087 176.094 0.005 0.000 1.069 35 V CA 3.001 65.345 62.300 0.074 0.000 1.082 35 V CB -1.107 30.750 31.823 0.058 0.000 0.680 35 V HN -0.631 7.638 8.190 0.131 0.000 0.469 36 E N -1.838 118.324 120.200 -0.064 0.000 2.046 36 E HA -0.239 4.073 4.350 -0.064 0.000 0.190 36 E C 1.801 178.307 176.600 -0.156 0.000 0.982 36 E CA 2.524 58.851 56.400 -0.121 0.000 0.800 36 E CB 0.034 29.621 29.700 -0.189 0.000 0.756 36 E HN -0.539 7.656 8.360 -0.058 0.130 0.449 37 Y N 1.639 121.652 120.300 -0.477 0.000 2.062 37 Y HA -0.424 3.881 4.550 -0.409 0.000 0.272 37 Y C 1.825 177.528 175.900 -0.328 0.000 1.117 37 Y CA 2.586 60.390 58.100 -0.493 0.000 1.095 37 Y CB -0.198 37.831 38.460 -0.718 0.000 0.985 37 Y HN -0.219 7.839 8.280 -0.371 0.000 0.479 38 F N -3.777 115.873 119.950 -0.501 0.000 2.063 38 F HA -0.502 3.572 4.527 -0.755 0.000 0.298 38 F C 2.339 177.950 175.800 -0.315 0.000 1.109 38 F CA 4.009 61.697 58.000 -0.520 0.000 1.212 38 F CB -1.100 37.701 39.000 -0.332 0.000 0.973 38 F HN -0.536 7.387 8.300 -0.628 0.000 0.480 39 T N 0.129 114.682 114.554 -0.001 0.000 2.685 39 T HA -0.430 3.908 4.350 -0.019 0.000 0.268 39 T C 2.220 176.885 174.700 -0.058 0.000 1.034 39 T CA 4.077 66.161 62.100 -0.028 0.000 1.149 39 T CB -0.500 68.356 68.868 -0.019 0.000 0.860 39 T HN -0.513 7.750 8.240 0.037 0.000 0.449 40 R N -0.117 120.332 120.500 -0.087 0.000 2.148 40 R HA -0.169 4.144 4.340 -0.044 0.000 0.223 40 R C 2.394 178.640 176.300 -0.090 0.000 1.088 40 R CA 2.504 58.562 56.100 -0.069 0.000 0.985 40 R CB -0.258 30.013 30.300 -0.049 0.000 0.880 40 R HN -0.471 7.641 8.270 -0.107 0.094 0.451 41 L N -0.657 120.465 121.223 -0.169 0.000 2.127 41 L HA -0.293 3.964 4.340 -0.138 0.000 0.211 41 L C 1.589 178.413 176.870 -0.077 0.000 1.089 41 L CA 3.116 57.861 54.840 -0.159 0.000 0.757 41 L CB -0.074 41.836 42.059 -0.249 0.000 0.899 41 L HN -0.085 7.852 8.230 -0.239 0.149 0.434 42 R N -2.747 117.715 120.500 -0.062 0.000 2.241 42 R HA -0.261 4.056 4.340 -0.038 0.000 0.224 42 R C 1.249 177.531 176.300 -0.031 0.000 1.101 42 R CA 2.302 58.378 56.100 -0.041 0.000 0.995 42 R CB -0.468 29.809 30.300 -0.037 0.000 0.870 42 R HN -0.698 7.509 8.270 -0.069 0.021 0.463 43 E N -3.928 116.254 120.200 -0.031 0.000 2.501 43 E HA 0.141 4.481 4.350 -0.016 0.000 0.200 43 E C -0.135 176.457 176.600 -0.014 0.000 1.016 43 E CA -0.496 55.893 56.400 -0.019 0.000 0.921 43 E CB 0.308 29.998 29.700 -0.017 0.000 1.034 43 E HN -0.302 7.852 8.360 -0.040 0.183 0.468 44 A N -1.041 121.769 122.820 -0.017 0.000 2.016 44 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 44 A C 0.591 178.174 177.584 -0.002 0.000 1.162 44 A CA 1.936 53.969 52.037 -0.006 0.000 0.662 44 A CB 0.776 19.771 19.000 -0.009 0.000 0.812 44 A HN 0.013 7.964 8.150 -0.026 0.183 0.450 45 R N -3.271 117.226 120.500 -0.006 0.000 4.762 45 R HA 0.024 4.364 4.340 -0.001 0.000 0.049 45 R C -0.133 176.164 176.300 -0.006 0.000 0.758 45 R CA 0.535 56.633 56.100 -0.003 0.000 1.873 45 R CB 0.241 30.541 30.300 0.000 0.000 1.352 45 R HN -0.050 8.214 8.270 -0.011 0.000 0.427 46 R N 0.000 120.495 120.500 -0.008 0.000 2.786 46 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 46 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 46 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 46 R HN 0.000 8.265 8.270 -0.009 0.000 0.535