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 1ffm_1_A DATA FIRST_RESID 45 DATA SEQUENCE SDGDQcASSP cQNGGScKDQ LQSYIcFcLP AFEGRNcETH KDDGSA 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 45 S HA 0.000 4.477 4.470 0.012 0.000 0.327 45 S C 0.000 174.609 174.600 0.015 0.000 1.055 45 S CA 0.000 58.208 58.200 0.013 0.000 1.107 45 S CB 0.000 63.206 63.200 0.010 0.000 0.593 46 D N 3.265 123.678 120.400 0.020 0.000 2.980 46 D HA 0.109 4.760 4.640 0.019 0.000 0.333 46 D C -0.789 175.529 176.300 0.029 0.000 1.356 46 D CA 0.107 54.121 54.000 0.023 0.000 0.847 46 D CB 0.323 41.138 40.800 0.025 0.000 1.122 46 D HN 0.156 8.540 8.370 0.023 0.000 0.475 47 G N -0.600 108.215 108.800 0.026 0.000 2.862 47 G HA2 -0.315 3.658 3.960 0.022 0.000 0.686 47 G HA3 -0.315 3.740 3.960 0.036 -0.074 0.686 47 G C -1.849 173.071 174.900 0.034 0.000 1.134 47 G CA -0.556 44.561 45.100 0.029 0.000 0.791 47 G HN -0.538 7.707 8.290 0.020 0.057 0.592 48 D N 2.518 122.931 120.400 0.022 0.000 2.472 48 D HA 0.127 4.781 4.640 0.023 0.000 0.234 48 D C -0.470 175.825 176.300 -0.008 0.000 1.088 48 D CA -0.246 53.761 54.000 0.011 0.000 0.882 48 D CB 0.567 41.366 40.800 -0.001 0.000 1.037 48 D HN 0.218 8.597 8.370 0.016 0.000 0.520 49 Q N 1.028 120.828 119.800 -0.001 0.000 2.217 49 Q HA 0.143 4.432 4.340 -0.085 0.000 0.226 49 Q C -0.745 175.073 176.000 -0.304 0.000 0.875 49 Q CA -0.191 55.555 55.803 -0.095 0.000 0.974 49 Q CB -0.471 28.330 28.738 0.105 0.000 1.079 49 Q HN 0.250 8.549 8.270 0.049 0.000 0.463 50 c N -0.818 117.678 118.600 -0.173 0.000 2.887 50 c HA 0.226 4.617 4.570 -0.297 0.000 0.240 50 c C 0.072 174.096 174.090 -0.111 0.000 1.872 50 c CA -2.005 54.215 56.329 -0.181 0.000 1.626 50 c CB -2.050 40.410 42.510 -0.084 0.000 3.115 50 c HN -0.387 7.691 8.230 -0.091 0.097 0.488 51 A N 0.742 123.498 122.820 -0.107 0.000 1.901 51 A HA -0.101 4.188 4.320 -0.052 0.000 0.210 51 A C 0.518 178.062 177.584 -0.067 0.000 1.208 51 A CA 1.738 53.735 52.037 -0.068 0.000 0.644 51 A CB 0.443 19.410 19.000 -0.055 0.000 0.863 51 A HN 0.280 8.351 8.150 -0.131 0.000 0.454 52 S N -1.425 114.225 115.700 -0.083 0.000 2.622 52 S HA 0.005 4.445 4.470 -0.050 0.000 0.236 52 S C -1.444 173.109 174.600 -0.078 0.000 0.956 52 S CA -0.596 57.563 58.200 -0.067 0.000 0.971 52 S CB -0.012 63.152 63.200 -0.060 0.000 0.782 52 S HN -0.178 8.070 8.310 -0.103 0.000 0.468 53 S N -0.409 115.232 115.700 -0.098 0.000 3.391 53 S HA -0.236 4.170 4.470 -0.105 0.000 0.458 53 S C -1.635 172.904 174.600 -0.102 0.000 0.812 53 S CA -0.353 57.791 58.200 -0.094 0.000 1.366 53 S CB -0.109 63.059 63.200 -0.053 0.000 0.943 53 S HN 0.006 8.167 8.310 -0.106 0.087 0.680 54 P HA -0.005 4.363 4.420 -0.086 0.000 0.225 54 P C -0.164 177.123 177.300 -0.022 0.000 1.156 54 P CA 0.573 63.596 63.100 -0.129 0.000 0.787 54 P CB 0.597 32.112 31.700 -0.309 0.000 0.802 55 c N -1.587 117.007 118.600 -0.009 0.000 2.758 55 c HA -0.085 4.529 4.570 0.073 0.000 0.371 55 c C -0.043 174.053 174.090 0.011 0.000 1.342 55 c CA 0.580 56.930 56.329 0.034 0.000 2.257 55 c CB -0.187 42.342 42.510 0.031 0.000 2.621 55 c HN -0.216 7.954 8.230 -0.052 0.029 0.730 56 Q N -0.250 119.557 119.800 0.012 0.000 2.687 56 Q HA 0.105 4.446 4.340 0.003 0.000 0.305 56 Q C -1.524 174.466 176.000 -0.016 0.000 1.006 56 Q CA -0.592 55.217 55.803 0.009 0.000 0.763 56 Q CB 4.611 33.371 28.738 0.036 0.000 1.506 56 Q HN 0.201 8.480 8.270 0.016 0.000 0.459 57 N N -0.870 117.831 118.700 0.002 0.000 2.725 57 N HA -0.285 4.476 4.740 0.036 0.000 0.251 57 N C -0.520 174.871 175.510 -0.199 0.000 1.031 57 N CA 0.693 53.723 53.050 -0.033 0.000 0.720 57 N CB -1.101 37.429 38.487 0.071 0.000 0.930 57 N HN 0.521 8.916 8.380 0.026 0.000 0.543 58 G N -6.184 102.545 108.800 -0.118 0.000 2.249 58 G HA2 -0.338 3.574 3.960 -0.081 0.000 0.273 58 G HA3 -0.338 3.530 3.960 -0.155 0.000 0.273 58 G C 0.048 174.852 174.900 -0.160 0.000 1.036 58 G CA 0.302 45.323 45.100 -0.133 0.000 0.824 58 G HN 0.001 8.254 8.290 -0.062 0.000 0.504 59 G N -1.973 106.750 108.800 -0.129 0.000 2.467 59 G HA2 0.044 3.922 3.960 -0.136 0.000 0.257 59 G HA3 0.044 4.011 3.960 -0.063 -0.045 0.257 59 G C -0.975 173.915 174.900 -0.017 0.000 1.227 59 G CA -0.704 44.342 45.100 -0.090 0.000 0.835 59 G HN -0.661 7.436 8.290 -0.101 0.131 0.556 60 S N 2.034 117.759 115.700 0.042 0.000 2.465 60 S HA 0.209 4.702 4.470 0.039 0.000 0.279 60 S C -0.643 174.051 174.600 0.156 0.000 1.201 60 S CA -0.035 58.217 58.200 0.088 0.000 1.053 60 S CB 0.669 63.937 63.200 0.114 0.000 0.953 60 S HN 0.559 8.784 8.310 0.056 0.118 0.488 61 c N 6.929 125.592 118.600 0.104 0.000 2.452 61 c HA 0.384 5.050 4.570 0.159 0.000 0.379 61 c C -0.398 173.788 174.090 0.161 0.000 1.275 61 c CA -0.685 55.716 56.329 0.120 0.000 2.056 61 c CB 0.534 43.058 42.510 0.023 0.000 2.506 61 c HN 0.727 8.992 8.230 0.057 0.000 0.560 62 K N 7.094 127.635 120.400 0.236 0.000 2.541 62 K HA 0.323 4.729 4.320 0.144 0.000 0.250 62 K C -1.716 175.007 176.600 0.204 0.000 0.950 62 K CA -0.902 55.521 56.287 0.226 0.000 0.805 62 K CB 3.381 36.121 32.500 0.400 0.000 1.166 62 K HN 0.199 8.611 8.250 0.270 0.000 0.430 63 D N 4.664 125.144 120.400 0.134 0.000 2.358 63 D HA -0.040 4.696 4.640 0.161 0.000 0.258 63 D C -1.031 175.342 176.300 0.122 0.000 1.223 63 D CA 0.517 54.592 54.000 0.125 0.000 0.886 63 D CB -0.266 40.576 40.800 0.070 0.000 1.120 63 D HN 0.233 8.661 8.370 0.098 0.000 0.482 64 Q N 1.413 121.291 119.800 0.131 0.000 2.814 64 Q HA 0.199 4.591 4.340 0.086 0.000 0.283 64 Q C -0.967 175.073 176.000 0.066 0.000 1.071 64 Q CA -1.557 54.301 55.803 0.092 0.000 0.849 64 Q CB 2.298 31.086 28.738 0.083 0.000 1.437 64 Q HN -0.240 8.131 8.270 0.168 0.000 0.492 65 L N 0.335 121.584 121.223 0.044 0.000 2.485 65 L HA -0.147 4.213 4.340 0.033 0.000 0.275 65 L C 0.882 177.768 176.870 0.027 0.000 1.207 65 L CA 1.355 56.214 54.840 0.031 0.000 0.855 65 L CB 0.321 42.393 42.059 0.021 0.000 1.114 65 L HN 0.180 8.435 8.230 0.042 0.000 0.485 66 Q N -0.517 119.300 119.800 0.028 0.000 2.026 66 Q HA -0.537 3.819 4.340 0.027 0.000 0.307 66 Q C -0.300 175.727 176.000 0.044 0.000 2.333 66 Q CA 2.738 58.557 55.803 0.025 0.000 0.744 66 Q CB -1.038 27.704 28.738 0.007 0.000 1.401 66 Q HN 0.559 8.846 8.270 0.028 0.000 0.684 67 S N -1.071 114.641 115.700 0.020 0.000 2.521 67 S HA 0.221 4.767 4.470 0.127 0.000 0.278 67 S C -1.213 173.440 174.600 0.088 0.000 1.140 67 S CA -0.766 57.453 58.200 0.033 0.000 1.028 67 S CB 1.734 64.857 63.200 -0.129 0.000 1.203 67 S HN -0.098 8.198 8.310 -0.009 0.008 0.491 68 Y N -3.306 116.990 120.300 -0.007 0.000 2.914 68 Y HA 0.498 5.145 4.550 0.014 -0.088 0.315 68 Y C -2.083 173.799 175.900 -0.030 0.000 1.345 68 Y CA -1.804 56.295 58.100 -0.001 0.000 1.121 68 Y CB 2.663 41.126 38.460 0.004 0.000 1.363 68 Y HN -0.320 7.609 8.280 -0.585 0.000 0.566 69 I N -1.529 119.118 120.570 0.129 0.000 2.692 69 I HA 0.303 4.308 4.170 -0.275 0.000 0.293 69 I C -2.237 173.864 176.117 -0.026 0.000 1.200 69 I CA -1.161 60.069 61.300 -0.118 0.000 1.036 69 I CB 4.344 42.220 38.000 -0.207 0.000 1.258 69 I HN -0.155 8.265 8.210 0.349 0.000 0.421 70 c N 8.009 126.532 118.600 -0.128 0.000 2.239 70 c HA 0.541 5.334 4.570 0.093 -0.167 0.325 70 c C -0.459 173.508 174.090 -0.204 0.000 1.231 70 c CA -0.841 55.465 56.329 -0.038 0.000 1.652 70 c CB -1.084 41.444 42.510 0.029 0.000 2.284 70 c HN 0.484 8.592 8.230 -0.203 0.000 0.499 71 F N 5.936 125.892 119.950 0.010 0.000 2.413 71 F HA 0.198 4.721 4.527 -0.006 0.000 0.359 71 F C -0.816 174.956 175.800 -0.048 0.000 1.122 71 F CA 0.427 58.419 58.000 -0.013 0.000 1.160 71 F CB 0.727 39.720 39.000 -0.012 0.000 1.146 71 F HN 1.139 9.515 8.300 0.300 0.104 0.514 72 c N 3.562 122.201 118.600 0.066 0.000 3.205 72 c HA 0.317 4.826 4.570 -0.102 0.000 0.372 72 c C -1.141 172.937 174.090 -0.021 0.000 1.892 72 c CA -1.503 54.794 56.329 -0.053 0.000 1.516 72 c CB 2.967 45.416 42.510 -0.102 0.000 2.371 72 c HN 0.334 8.589 8.230 0.043 0.000 0.468 73 L N 0.413 121.577 121.223 -0.099 0.000 2.456 73 L HA 0.360 4.727 4.340 0.044 0.000 0.257 73 L C 0.762 177.735 176.870 0.171 0.000 1.162 73 L CA -1.487 53.383 54.840 0.050 0.000 0.808 73 L CB -0.024 42.067 42.059 0.054 0.000 1.136 73 L HN 0.273 8.302 8.230 -0.335 0.000 0.466 74 P HA -0.083 4.402 4.420 0.108 0.000 0.226 74 P C -0.552 176.841 177.300 0.155 0.000 1.153 74 P CA 1.341 64.519 63.100 0.129 0.000 0.777 74 P CB 0.160 31.916 31.700 0.092 0.000 0.794 75 A N -4.354 118.610 122.820 0.240 0.000 2.302 75 A HA 0.073 4.439 4.320 0.076 0.000 0.219 75 A C -1.949 175.631 177.584 -0.007 0.000 1.243 75 A CA 0.132 52.258 52.037 0.147 0.000 0.856 75 A CB 0.352 19.461 19.000 0.181 0.000 0.893 75 A HN -0.086 8.202 8.150 0.311 0.048 0.491 76 F N -2.741 117.199 119.950 -0.016 0.000 2.561 76 F HA 0.359 4.846 4.527 -0.067 0.000 0.321 76 F C -1.089 174.696 175.800 -0.026 0.000 1.065 76 F CA -0.436 57.528 58.000 -0.060 0.000 0.934 76 F CB 4.384 43.313 39.000 -0.118 0.000 1.215 76 F HN -0.666 7.768 8.300 0.372 0.090 0.471 77 E N -0.449 119.819 120.200 0.114 0.000 2.458 77 E HA 0.258 4.647 4.350 0.064 0.000 0.278 77 E C -1.862 174.773 176.600 0.057 0.000 1.004 77 E CA -1.175 55.264 56.400 0.065 0.000 0.823 77 E CB 4.267 33.983 29.700 0.026 0.000 1.396 77 E HN 0.115 8.431 8.360 0.085 0.096 0.463 78 G N -1.402 107.416 108.800 0.030 0.000 2.576 78 G HA2 -0.223 3.746 3.960 0.015 0.000 0.686 78 G HA3 -0.223 3.760 3.960 0.037 0.000 0.686 78 G C 0.426 175.333 174.900 0.012 0.000 1.242 78 G CA -0.422 44.692 45.100 0.024 0.000 0.819 78 G HN 0.063 8.364 8.290 0.018 0.000 0.655 79 R N 1.086 121.588 120.500 0.003 0.000 2.081 79 R HA -0.246 4.068 4.340 -0.043 0.000 0.235 79 R C -0.051 176.257 176.300 0.014 0.000 1.131 79 R CA 2.057 58.149 56.100 -0.014 0.000 0.960 79 R CB 0.207 30.500 30.300 -0.011 0.000 0.856 79 R HN 0.563 8.837 8.270 0.007 0.000 0.436 80 N N -3.636 115.091 118.700 0.044 0.000 2.380 80 N HA 0.148 4.946 4.740 0.097 0.000 0.255 80 N C -1.473 174.070 175.510 0.055 0.000 1.158 80 N CA -0.534 52.558 53.050 0.070 0.000 0.878 80 N CB 0.397 38.931 38.487 0.077 0.000 1.138 80 N HN -0.106 8.298 8.380 0.040 0.000 0.509 81 c N -3.181 115.450 118.600 0.053 0.000 4.056 81 c HA -0.296 4.469 4.570 0.112 -0.128 0.302 81 c C -0.658 173.503 174.090 0.118 0.000 1.356 81 c CA 0.694 57.075 56.329 0.087 0.000 2.074 81 c CB -3.038 39.492 42.510 0.035 0.000 1.328 81 c HN -0.322 7.748 8.230 0.040 0.184 0.684 82 E N -3.082 117.175 120.200 0.095 0.000 2.685 82 E HA 0.039 4.453 4.350 0.107 0.000 0.208 82 E C -0.831 175.815 176.600 0.077 0.000 0.996 82 E CA -0.452 56.001 56.400 0.089 0.000 1.054 82 E CB 0.937 30.673 29.700 0.061 0.000 1.075 82 E HN -0.261 8.144 8.360 0.075 0.000 0.460 83 T N 3.044 117.643 114.554 0.075 0.000 3.133 83 T HA 0.259 4.631 4.350 0.036 0.000 0.368 83 T C -1.548 173.136 174.700 -0.027 0.000 1.190 83 T CA -0.534 61.585 62.100 0.033 0.000 1.282 83 T CB 0.446 69.328 68.868 0.024 0.000 1.042 83 T HN -0.383 7.856 8.240 0.107 0.065 0.536 84 H N 7.232 126.193 119.070 -0.182 0.000 3.091 84 H HA -0.192 3.794 4.556 -0.950 0.000 0.289 84 H C 0.309 175.436 175.328 -0.334 0.000 0.995 84 H CA 0.920 56.677 56.048 -0.485 0.000 1.461 84 H CB 0.339 29.870 29.762 -0.384 0.000 1.510 84 H HN 0.334 8.655 8.280 0.067 0.000 0.546 85 K N 8.411 128.739 120.400 -0.120 0.000 2.111 85 K HA 0.045 4.334 4.320 -0.051 0.000 0.249 85 K C -1.011 175.549 176.600 -0.068 0.000 1.157 85 K CA -0.785 55.463 56.287 -0.065 0.000 1.048 85 K CB -1.439 31.032 32.500 -0.049 0.000 1.498 85 K HN 0.029 8.100 8.250 -0.298 0.000 0.344 86 D N 3.365 123.699 120.400 -0.109 0.000 2.485 86 D HA 0.129 4.687 4.640 -0.137 0.000 0.221 86 D C -0.776 175.472 176.300 -0.086 0.000 1.112 86 D CA 0.326 54.240 54.000 -0.142 0.000 0.911 86 D CB 0.463 41.120 40.800 -0.239 0.000 1.019 86 D HN -0.253 8.028 8.370 -0.103 0.028 0.516 87 D N 4.330 124.695 120.400 -0.058 0.000 3.194 87 D HA 0.078 4.693 4.640 -0.041 0.000 0.290 87 D C 1.140 177.420 176.300 -0.032 0.000 1.280 87 D CA -0.120 53.856 54.000 -0.039 0.000 1.058 87 D CB 1.056 41.840 40.800 -0.027 0.000 1.241 87 D HN 0.025 8.364 8.370 -0.051 0.000 0.421 88 G N 0.590 109.375 108.800 -0.024 0.000 5.359 88 G HA2 -0.497 3.457 3.960 -0.011 0.000 0.333 88 G HA3 -0.497 3.451 3.960 -0.021 0.000 0.333 88 G C 0.834 175.726 174.900 -0.013 0.000 1.365 88 G CA 1.725 46.815 45.100 -0.017 0.000 1.008 88 G HN 0.174 8.451 8.290 -0.021 0.000 0.816 89 S N 4.600 120.291 115.700 -0.015 0.000 2.446 89 S HA -0.055 4.409 4.470 -0.009 0.000 0.225 89 S C 0.197 174.790 174.600 -0.011 0.000 1.016 89 S CA -0.145 58.048 58.200 -0.012 0.000 0.943 89 S CB 0.738 63.930 63.200 -0.013 0.000 0.786 89 S HN 0.158 8.426 8.310 -0.020 0.030 0.508 90 A N 0.000 122.811 122.820 -0.015 0.000 2.254 90 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 90 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 90 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 90 A HN 0.000 8.042 8.150 -0.018 0.097 0.486