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 2w9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMDcTTGPcc RQcKLKPAGT TcWKTSVSSH YcTGRScEcP SYPGNG 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 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 M N 2.773 122.365 119.600 -0.013 0.000 2.037 2 M HA 0.155 4.626 4.480 -0.014 0.000 0.255 2 M C -0.773 175.517 176.300 -0.017 0.000 0.914 2 M CA 0.759 56.050 55.300 -0.015 0.000 0.986 2 M CB 1.384 33.974 32.600 -0.017 0.000 1.947 2 M HN 0.046 8.329 8.290 -0.013 0.000 0.419 3 D N 3.463 123.854 120.400 -0.015 0.000 2.587 3 D HA 0.103 4.733 4.640 -0.017 0.000 0.233 3 D C 0.131 176.420 176.300 -0.018 0.000 1.213 3 D CA 0.169 54.160 54.000 -0.016 0.000 0.827 3 D CB 0.508 41.300 40.800 -0.013 0.000 1.006 3 D HN 0.296 8.658 8.370 -0.014 0.000 0.490 4 c N -2.203 116.384 118.600 -0.021 0.000 2.551 4 c HA 0.144 4.701 4.570 -0.022 0.000 0.277 4 c C -0.249 173.822 174.090 -0.031 0.000 1.349 4 c CA -0.418 55.896 56.329 -0.024 0.000 1.750 4 c CB -0.544 41.951 42.510 -0.025 0.000 2.058 4 c HN 0.123 8.244 8.230 -0.021 0.097 0.518 5 T N 0.267 114.800 114.554 -0.034 0.000 3.574 5 T HA -0.363 3.962 4.350 -0.042 0.000 0.406 5 T C -1.299 173.368 174.700 -0.055 0.000 0.765 5 T CA 0.450 62.525 62.100 -0.042 0.000 2.116 5 T CB -1.484 67.360 68.868 -0.041 0.000 1.724 5 T HN 0.191 8.413 8.240 -0.030 0.000 0.738 6 T N -1.058 113.463 114.554 -0.054 0.000 2.937 6 T HA -0.226 4.087 4.350 -0.062 0.000 0.316 6 T C 0.155 174.800 174.700 -0.091 0.000 1.079 6 T CA 0.639 62.700 62.100 -0.065 0.000 1.131 6 T CB 0.274 69.109 68.868 -0.055 0.000 1.000 6 T HN -0.390 7.822 8.240 -0.047 0.000 0.549 7 G N 2.437 111.169 108.800 -0.113 0.000 2.320 7 G HA2 -0.024 4.052 3.960 -0.178 0.000 0.297 7 G HA3 -0.024 3.827 3.960 -0.181 0.000 0.297 7 G C -2.432 172.347 174.900 -0.202 0.000 1.344 7 G CA 0.212 45.210 45.100 -0.170 0.000 0.851 7 G HN -0.395 7.836 8.290 -0.098 0.000 0.567 8 P HA 0.050 4.321 4.420 -0.249 0.000 0.222 8 P C -1.441 175.712 177.300 -0.244 0.000 1.153 8 P CA 1.266 64.153 63.100 -0.353 0.000 0.798 8 P CB 0.503 31.740 31.700 -0.772 0.000 0.796 9 c N -3.107 115.354 118.600 -0.231 0.000 2.481 9 c HA -0.040 4.452 4.570 -0.131 0.000 0.275 9 c C 0.084 174.114 174.090 -0.100 0.000 1.419 9 c CA 1.033 57.274 56.329 -0.147 0.000 1.773 9 c CB -1.321 41.108 42.510 -0.135 0.000 1.862 9 c HN -0.566 7.477 8.230 -0.269 0.025 0.530 10 c N 0.035 118.572 118.600 -0.104 0.000 2.246 10 c HA 0.045 4.579 4.570 -0.059 0.000 0.329 10 c C 0.373 174.426 174.090 -0.063 0.000 1.221 10 c CA -0.123 56.162 56.329 -0.073 0.000 1.697 10 c CB -0.931 41.536 42.510 -0.071 0.000 2.312 10 c HN -0.221 7.761 8.230 -0.133 0.168 0.509 11 R N 7.533 128.006 120.500 -0.046 0.000 2.211 11 R HA -0.323 3.994 4.340 -0.039 0.000 0.240 11 R C 0.388 176.668 176.300 -0.033 0.000 1.144 11 R CA 2.611 58.689 56.100 -0.036 0.000 0.992 11 R CB 0.277 30.562 30.300 -0.026 0.000 0.869 11 R HN 0.072 8.318 8.270 -0.041 0.000 0.462 12 Q N -5.828 113.952 119.800 -0.035 0.000 2.321 12 Q HA 0.031 4.351 4.340 -0.034 0.000 0.153 12 Q C -1.635 174.347 176.000 -0.030 0.000 0.744 12 Q CA 0.611 56.396 55.803 -0.031 0.000 0.600 12 Q CB 1.851 30.575 28.738 -0.023 0.000 0.999 12 Q HN -0.097 8.104 8.270 -0.038 0.047 0.382 13 c N -0.979 117.605 118.600 -0.028 0.000 3.880 13 c HA 0.116 4.840 4.570 -0.029 -0.172 0.375 13 c C -1.904 172.173 174.090 -0.022 0.000 2.828 13 c CA 0.072 56.386 56.329 -0.025 0.000 1.523 13 c CB -0.248 42.250 42.510 -0.020 0.000 2.583 13 c HN -0.131 8.083 8.230 -0.027 0.000 0.418 14 K N 1.337 121.722 120.400 -0.024 0.000 2.616 14 K HA 0.213 4.522 4.320 -0.018 0.000 0.255 14 K C -1.778 174.809 176.600 -0.022 0.000 0.995 14 K CA -0.685 55.590 56.287 -0.019 0.000 0.860 14 K CB 2.162 34.654 32.500 -0.014 0.000 1.264 14 K HN -0.416 7.817 8.250 -0.029 0.000 0.451 15 L N 7.358 128.569 121.223 -0.021 0.000 2.780 15 L HA -0.237 4.084 4.340 -0.030 0.000 0.275 15 L C 0.155 177.016 176.870 -0.015 0.000 1.153 15 L CA 0.637 55.465 54.840 -0.021 0.000 0.993 15 L CB -0.211 41.840 42.059 -0.015 0.000 1.319 15 L HN 0.406 8.625 8.230 -0.018 0.000 0.479 16 K N 7.143 127.530 120.400 -0.021 0.000 2.518 16 K HA -0.079 4.235 4.320 -0.010 0.000 0.276 16 K C -1.767 174.836 176.600 0.005 0.000 0.974 16 K CA -0.464 55.816 56.287 -0.012 0.000 0.986 16 K CB -0.690 31.796 32.500 -0.023 0.000 0.901 16 K HN -0.328 7.903 8.250 -0.032 0.000 0.497 17 P HA -0.051 4.383 4.420 0.024 0.000 0.267 17 P C -1.029 176.301 177.300 0.050 0.000 1.205 17 P CA -0.028 63.089 63.100 0.029 0.000 0.765 17 P CB 0.599 32.317 31.700 0.030 0.000 0.828 18 A N 2.019 124.870 122.820 0.051 0.000 2.547 18 A HA -0.370 4.079 4.320 0.079 -0.081 0.233 18 A C 1.398 179.043 177.584 0.103 0.000 1.067 18 A CA 0.788 52.868 52.037 0.072 0.000 0.763 18 A CB 0.181 19.214 19.000 0.055 0.000 1.007 18 A HN -0.075 8.098 8.150 0.039 0.000 0.506 19 G N 1.321 110.209 108.800 0.146 0.000 2.179 19 G HA2 -0.432 3.580 3.960 0.087 0.000 0.257 19 G HA3 -0.432 3.601 3.960 0.122 0.000 0.257 19 G C -1.292 173.814 174.900 0.343 0.000 1.010 19 G CA 0.271 45.471 45.100 0.166 0.000 0.736 19 G HN 0.520 8.818 8.290 0.147 0.081 0.513 20 T N 2.674 117.455 114.554 0.378 0.000 2.812 20 T HA 0.241 4.793 4.350 0.337 0.000 0.282 20 T C -0.688 173.955 174.700 -0.096 0.000 0.990 20 T CA -1.433 60.810 62.100 0.238 0.000 0.960 20 T CB 1.952 70.874 68.868 0.090 0.000 0.948 20 T HN -0.795 7.585 8.240 0.289 0.033 0.438 21 T N 7.468 121.618 114.554 -0.674 0.000 2.758 21 T HA -0.006 3.474 4.350 -1.709 -0.155 0.281 21 T C 1.232 175.710 174.700 -0.370 0.000 0.963 21 T CA 0.793 62.240 62.100 -1.087 0.000 1.201 21 T CB -0.791 67.548 68.868 -0.882 0.000 0.906 21 T HN 0.571 8.628 8.240 -0.305 0.000 0.528 22 c N 3.535 121.995 118.600 -0.235 0.000 2.513 22 c HA 0.084 4.601 4.570 -0.089 0.000 0.292 22 c C 0.529 174.628 174.090 0.015 0.000 1.359 22 c CA -0.169 56.105 56.329 -0.092 0.000 1.778 22 c CB 0.138 42.593 42.510 -0.090 0.000 2.180 22 c HN 0.187 8.257 8.230 -0.266 0.000 0.509 23 W N 2.201 123.410 121.300 -0.151 0.000 2.768 23 W HA -0.110 4.486 4.660 -0.107 0.000 0.302 23 W C 0.687 177.160 176.519 -0.077 0.000 1.080 23 W CA 0.115 57.395 57.345 -0.109 0.000 1.611 23 W CB 0.674 30.059 29.460 -0.125 0.000 1.179 23 W HN -0.621 7.637 8.180 0.131 0.000 0.512 24 K N -3.826 116.655 120.400 0.136 0.000 3.088 24 K HA -0.346 3.972 4.320 -0.004 0.000 0.273 24 K C -0.736 175.814 176.600 -0.082 0.000 1.111 24 K CA 0.596 56.880 56.287 -0.006 0.000 0.803 24 K CB -1.044 31.435 32.500 -0.035 0.000 1.226 24 K HN -0.001 8.453 8.250 0.218 -0.073 0.485 25 T N -0.467 113.928 114.554 -0.265 0.000 2.934 25 T HA -0.084 4.120 4.350 -0.244 0.000 0.306 25 T C 1.682 176.241 174.700 -0.234 0.000 1.042 25 T CA 0.949 62.818 62.100 -0.385 0.000 1.145 25 T CB 0.394 68.715 68.868 -0.912 0.000 0.982 25 T HN -0.710 7.293 8.240 -0.345 0.030 0.544 26 S N 5.043 120.650 115.700 -0.155 0.000 2.402 26 S HA -0.351 4.070 4.470 -0.082 0.000 0.233 26 S C 0.629 175.160 174.600 -0.116 0.000 1.030 26 S CA 2.561 60.699 58.200 -0.104 0.000 1.003 26 S CB -0.171 62.986 63.200 -0.072 0.000 0.813 26 S HN 0.310 8.537 8.310 -0.138 0.000 0.477 27 V N -0.084 119.735 119.914 -0.157 0.000 3.235 27 V HA 0.030 4.091 4.120 -0.098 0.000 0.259 27 V C -1.247 174.747 176.094 -0.167 0.000 1.133 27 V CA -0.007 62.209 62.300 -0.141 0.000 1.128 27 V CB 0.308 32.051 31.823 -0.133 0.000 0.757 27 V HN -0.280 7.773 8.190 -0.194 0.020 0.469 28 S N -0.036 115.514 115.700 -0.251 0.000 2.616 28 S HA 0.149 4.526 4.470 -0.155 0.000 0.276 28 S C -2.306 172.185 174.600 -0.180 0.000 1.159 28 S CA -0.375 57.697 58.200 -0.212 0.000 1.000 28 S CB 2.031 65.138 63.200 -0.155 0.000 1.117 28 S HN -0.673 7.276 8.310 -0.312 0.174 0.464 29 S N 4.581 120.219 115.700 -0.103 0.000 2.462 29 S HA 0.240 4.827 4.470 0.071 -0.074 0.294 29 S C -1.048 173.573 174.600 0.035 0.000 1.144 29 S CA -0.830 57.388 58.200 0.029 0.000 1.088 29 S CB 1.702 64.909 63.200 0.011 0.000 1.009 29 S HN -0.015 8.208 8.310 -0.145 0.000 0.484 30 H N 3.386 122.521 119.070 0.109 0.000 3.218 30 H HA 0.374 5.041 4.556 0.186 0.000 0.303 30 H C -1.630 173.787 175.328 0.150 0.000 1.605 30 H CA -0.956 55.194 56.048 0.171 0.000 1.298 30 H CB 3.886 33.767 29.762 0.198 0.000 1.856 30 H HN 0.244 8.854 8.280 0.404 -0.088 0.656 31 Y N -4.347 116.037 120.300 0.141 0.000 2.597 31 Y HA 0.101 4.703 4.550 0.087 0.000 0.340 31 Y C -1.528 174.384 175.900 0.019 0.000 1.097 31 Y CA -0.263 57.879 58.100 0.070 0.000 1.037 31 Y CB 4.374 42.864 38.460 0.050 0.000 1.305 31 Y HN 0.130 8.589 8.280 0.299 0.000 0.463 32 c N 0.793 119.481 118.600 0.146 0.000 2.405 32 c HA 0.477 5.064 4.570 0.029 0.000 0.365 32 c C 0.240 174.390 174.090 0.100 0.000 1.233 32 c CA -0.884 55.487 56.329 0.070 0.000 2.230 32 c CB 2.205 44.727 42.510 0.020 0.000 2.443 32 c HN 0.235 8.550 8.230 0.142 0.000 0.556 33 T N 1.920 116.512 114.554 0.064 0.000 3.214 33 T HA 0.033 4.433 4.350 0.083 0.000 0.264 33 T C 0.511 175.239 174.700 0.047 0.000 1.012 33 T CA -1.102 61.039 62.100 0.068 0.000 0.901 33 T CB -0.529 68.384 68.868 0.076 0.000 1.070 33 T HN 0.386 8.648 8.240 0.037 0.000 0.561 34 G N 1.041 109.863 108.800 0.036 0.000 2.337 34 G HA2 -0.314 3.696 3.960 0.027 0.000 0.290 34 G HA3 -0.314 3.875 3.960 0.015 -0.219 0.290 34 G C 0.045 174.955 174.900 0.017 0.000 1.003 34 G CA 1.224 46.338 45.100 0.023 0.000 0.825 34 G HN 0.318 8.548 8.290 0.038 0.083 0.509 35 R N -2.693 117.816 120.500 0.015 0.000 2.287 35 R HA 0.095 4.442 4.340 0.011 0.000 0.197 35 R C -0.479 175.821 176.300 0.001 0.000 0.900 35 R CA 0.214 56.321 56.100 0.012 0.000 1.052 35 R CB 2.032 32.345 30.300 0.023 0.000 1.117 35 R HN -0.276 7.964 8.270 0.017 0.040 0.568 36 S N -3.468 112.227 115.700 -0.009 0.000 2.671 36 S HA 0.089 4.546 4.470 -0.022 0.000 0.277 36 S C -1.884 172.690 174.600 -0.042 0.000 1.165 36 S CA -1.417 56.769 58.200 -0.024 0.000 0.822 36 S CB 1.558 64.742 63.200 -0.027 0.000 1.150 36 S HN -0.591 7.715 8.310 -0.006 0.000 0.479 37 c N 0.215 118.781 118.600 -0.057 0.000 2.688 37 c HA 0.142 4.668 4.570 -0.072 0.000 0.297 37 c C -1.564 172.455 174.090 -0.119 0.000 1.308 37 c CA -0.695 55.587 56.329 -0.077 0.000 1.726 37 c CB -0.080 42.390 42.510 -0.067 0.000 1.982 37 c HN 0.191 8.389 8.230 -0.053 0.000 0.604 38 E N -1.239 118.886 120.200 -0.126 0.000 2.267 38 E HA 0.142 4.348 4.350 -0.239 0.000 0.248 38 E C -1.212 175.265 176.600 -0.205 0.000 0.899 38 E CA -1.189 55.100 56.400 -0.186 0.000 0.764 38 E CB 2.163 31.772 29.700 -0.151 0.000 1.227 38 E HN -0.394 7.822 8.360 -0.095 0.087 0.421 39 c N 4.855 123.276 118.600 -0.299 0.000 2.641 39 c HA -0.100 4.371 4.570 -0.165 0.000 0.412 39 c C -0.826 173.111 174.090 -0.255 0.000 1.312 39 c CA -1.434 54.730 56.329 -0.274 0.000 1.838 39 c CB -2.078 40.208 42.510 -0.373 0.000 2.682 39 c HN 0.402 8.476 8.230 -0.368 -0.065 0.627 40 P HA 0.063 4.445 4.420 -0.062 0.000 0.274 40 P C -1.361 175.950 177.300 0.018 0.000 1.260 40 P CA -0.445 62.568 63.100 -0.145 0.000 0.793 40 P CB 0.891 32.280 31.700 -0.517 0.000 1.048 41 S N -3.741 112.064 115.700 0.175 0.000 2.618 41 S HA 0.036 4.759 4.470 0.422 0.000 0.242 41 S C -1.118 173.793 174.600 0.517 0.000 0.972 41 S CA 0.067 58.491 58.200 0.374 0.000 1.004 41 S CB -0.494 62.867 63.200 0.268 0.000 0.778 41 S HN 0.210 8.637 8.310 0.195 0.000 0.459 42 Y N -3.030 117.525 120.300 0.424 0.000 2.534 42 Y HA 0.424 4.984 4.550 0.017 0.000 0.345 42 Y C -3.010 172.824 175.900 -0.110 0.000 1.031 42 Y CA -4.024 54.133 58.100 0.095 0.000 1.022 42 Y CB -0.139 38.371 38.460 0.083 0.000 1.292 42 Y HN -0.766 7.481 8.280 0.110 0.099 0.459 43 P HA 0.104 4.531 4.420 -0.314 -0.196 0.276 43 P C -0.356 177.024 177.300 0.133 0.000 1.230 43 P CA -0.469 62.548 63.100 -0.139 0.000 0.776 43 P CB 0.724 32.357 31.700 -0.112 0.000 0.888 44 G N 2.450 111.337 108.800 0.144 0.000 3.444 44 G HA2 0.043 4.075 3.960 0.119 0.000 0.315 44 G HA3 0.043 4.128 3.960 0.208 0.000 0.315 44 G C -0.732 174.133 174.900 -0.057 0.000 1.079 44 G CA -0.573 44.598 45.100 0.118 0.000 1.500 44 G HN 0.318 8.726 8.290 0.196 0.000 0.518 45 N N 2.197 120.889 118.700 -0.013 0.000 2.466 45 N HA 0.190 4.850 4.740 -0.133 0.000 0.272 45 N C -0.943 174.547 175.510 -0.034 0.000 1.455 45 N CA 0.230 53.245 53.050 -0.058 0.000 0.875 45 N CB 1.498 39.972 38.487 -0.022 0.000 1.372 45 N HN -0.543 7.864 8.380 0.045 0.000 0.492 46 G N 0.000 108.788 108.800 -0.019 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 46 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 46 G HN 0.000 8.285 8.290 -0.008 0.000 0.925