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 1wqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE WLGcARVKEA cGPWEWPccS GLKcDGSEcH PQ 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 W HA 0.000 4.685 4.660 0.042 0.000 0.303 1 W C 0.000 176.542 176.519 0.038 0.000 1.175 1 W CA 0.000 57.367 57.345 0.036 0.000 1.226 1 W CB 0.000 29.476 29.460 0.027 0.000 1.126 2 L N 0.948 122.282 121.223 0.185 0.000 2.356 2 L HA 0.256 4.668 4.340 0.119 0.000 0.193 2 L C 0.717 177.663 176.870 0.127 0.000 1.087 2 L CA 0.033 54.949 54.840 0.127 0.000 0.817 2 L CB 0.277 42.386 42.059 0.084 0.000 1.035 2 L HN -0.097 8.228 8.230 0.158 0.000 0.482 3 G N -2.236 106.643 108.800 0.132 0.000 2.528 3 G HA2 0.134 4.164 3.960 0.116 0.000 0.078 3 G HA3 0.134 4.142 3.960 0.080 0.000 0.078 3 G C -1.746 173.221 174.900 0.111 0.000 1.008 3 G CA -0.560 44.605 45.100 0.109 0.000 1.309 3 G HN -0.324 8.053 8.290 0.146 0.000 0.564 4 c N -0.923 117.722 118.600 0.075 0.000 3.336 4 c HA 0.459 5.100 4.570 0.118 0.000 0.339 4 c C -1.378 172.710 174.090 -0.004 0.000 1.468 4 c CA -2.516 53.854 56.329 0.069 0.000 1.287 4 c CB 1.976 44.523 42.510 0.063 0.000 1.682 4 c HN -0.135 8.126 8.230 0.052 0.000 0.451 5 A N -0.480 122.308 122.820 -0.053 0.000 2.325 5 A HA -0.007 4.153 4.320 -0.268 0.000 0.260 5 A C -0.700 176.823 177.584 -0.103 0.000 1.133 5 A CA 0.638 52.569 52.037 -0.177 0.000 0.801 5 A CB 0.318 19.178 19.000 -0.234 0.000 1.092 5 A HN 0.184 8.334 8.150 -0.000 0.000 0.504 6 R N -3.307 117.121 120.500 -0.119 0.000 3.228 6 R HA 0.124 4.439 4.340 -0.043 0.000 0.229 6 R C 1.379 177.652 176.300 -0.044 0.000 1.583 6 R CA -0.859 55.202 56.100 -0.065 0.000 1.035 6 R CB 1.639 31.899 30.300 -0.067 0.000 1.696 6 R HN -0.063 8.103 8.270 -0.174 0.000 0.523 7 V N -4.677 115.223 119.914 -0.023 0.000 3.602 7 V HA 0.033 4.278 4.120 0.043 -0.098 0.289 7 V C -0.630 175.471 176.094 0.011 0.000 1.265 7 V CA 1.010 63.315 62.300 0.009 0.000 1.202 7 V CB -0.007 31.809 31.823 -0.011 0.000 1.012 7 V HN 0.405 8.578 8.190 -0.028 0.000 0.431 8 K N -3.288 117.098 120.400 -0.024 0.000 2.603 8 K HA 0.422 4.969 4.320 0.003 -0.226 0.195 8 K C -0.976 175.580 176.600 -0.074 0.000 1.213 8 K CA -1.387 54.883 56.287 -0.029 0.000 1.084 8 K CB -0.088 32.391 32.500 -0.036 0.000 0.981 8 K HN -0.340 7.769 8.250 -0.049 0.111 0.577 9 E N 0.821 120.949 120.200 -0.121 0.000 2.222 9 E HA 0.099 4.312 4.350 -0.227 0.000 0.272 9 E C -1.847 174.616 176.600 -0.229 0.000 0.982 9 E CA -1.281 54.979 56.400 -0.234 0.000 0.842 9 E CB 2.656 32.153 29.700 -0.339 0.000 1.144 9 E HN -0.877 7.423 8.360 -0.101 0.000 0.397 10 A N 2.869 125.526 122.820 -0.272 0.000 2.396 10 A HA 0.468 4.947 4.320 -0.070 -0.201 0.279 10 A C -0.276 177.255 177.584 -0.089 0.000 1.165 10 A CA -0.179 51.781 52.037 -0.129 0.000 0.824 10 A CB -0.170 18.806 19.000 -0.039 0.000 1.100 10 A HN 0.272 8.218 8.150 -0.340 0.000 0.516 11 c N 0.341 118.947 118.600 0.011 0.000 3.205 11 c HA 0.594 5.375 4.570 0.351 0.000 0.372 11 c C -1.316 172.853 174.090 0.133 0.000 1.892 11 c CA -2.572 53.843 56.329 0.143 0.000 1.516 11 c CB 3.560 46.094 42.510 0.040 0.000 2.371 11 c HN 0.259 8.478 8.230 -0.018 0.000 0.468 12 G N -1.658 107.212 108.800 0.117 0.000 2.578 12 G HA2 0.376 4.319 3.960 -0.029 0.000 0.302 12 G HA3 0.376 4.362 3.960 0.042 0.000 0.302 12 G C -2.429 172.422 174.900 -0.080 0.000 1.243 12 G CA 0.484 45.592 45.100 0.013 0.000 0.843 12 G HN -0.333 8.051 8.290 0.156 0.000 0.486 13 P HA 0.009 4.226 4.420 -0.338 0.000 0.214 13 P C -0.883 176.240 177.300 -0.294 0.000 1.162 13 P CA 1.124 63.922 63.100 -0.503 0.000 0.871 13 P CB 0.535 31.558 31.700 -1.128 0.000 0.783 14 W N -5.903 115.418 121.300 0.034 0.000 1.641 14 W HA 0.358 5.040 4.660 0.036 0.000 0.294 14 W C -0.818 175.706 176.519 0.009 0.000 0.886 14 W CA -2.418 54.942 57.345 0.025 0.000 2.194 14 W CB -1.495 27.971 29.460 0.010 0.000 1.139 14 W HN -0.329 7.558 8.180 -0.488 0.000 0.502 15 E N -0.502 119.889 120.200 0.318 0.000 2.330 15 E HA -0.065 4.348 4.350 0.104 0.000 0.200 15 E C -1.352 175.288 176.600 0.066 0.000 0.922 15 E CA 0.405 56.903 56.400 0.164 0.000 0.935 15 E CB 0.828 30.637 29.700 0.182 0.000 0.917 15 E HN -0.142 8.359 8.360 0.234 0.000 0.491 16 W N -0.513 120.835 121.300 0.079 0.000 2.835 16 W HA 0.363 5.055 4.660 0.054 0.000 0.326 16 W C -2.625 173.921 176.519 0.045 0.000 1.024 16 W CA -2.972 54.404 57.345 0.052 0.000 1.267 16 W CB 1.537 31.017 29.460 0.033 0.000 1.267 16 W HN -0.440 7.920 8.180 0.300 0.000 0.412 17 P HA 0.102 4.621 4.420 0.166 0.000 0.276 17 P C -1.209 176.193 177.300 0.170 0.000 1.264 17 P CA -0.362 62.863 63.100 0.209 0.000 0.769 17 P CB 0.465 32.274 31.700 0.181 0.000 0.840 18 c N 2.623 121.285 118.600 0.104 0.000 2.470 18 c HA 0.173 4.850 4.570 0.028 -0.090 0.350 18 c C 0.881 175.000 174.090 0.048 0.000 1.341 18 c CA -0.463 55.896 56.329 0.049 0.000 2.440 18 c CB 0.852 43.376 42.510 0.023 0.000 2.295 18 c HN 0.203 8.490 8.230 0.096 0.000 0.645 19 c N 1.230 119.848 118.600 0.030 0.000 2.827 19 c HA -0.013 4.582 4.570 0.042 0.000 0.287 19 c C 0.189 174.296 174.090 0.029 0.000 1.497 19 c CA -0.314 56.034 56.329 0.032 0.000 2.161 19 c CB 0.336 42.857 42.510 0.019 0.000 2.120 19 c HN 0.418 8.656 8.230 0.013 0.000 0.676 20 S N 1.813 117.528 115.700 0.025 0.000 2.411 20 S HA -0.134 4.350 4.470 0.024 0.000 0.294 20 S C 0.600 175.210 174.600 0.017 0.000 1.115 20 S CA 0.965 59.178 58.200 0.022 0.000 1.071 20 S CB -0.655 62.558 63.200 0.021 0.000 0.967 20 S HN 0.347 8.672 8.310 0.025 0.000 0.488 21 G N 5.289 114.099 108.800 0.016 0.000 2.205 21 G HA2 -0.245 3.723 3.960 0.013 0.000 0.180 21 G HA3 -0.245 3.722 3.960 0.012 0.000 0.180 21 G C -1.955 172.955 174.900 0.018 0.000 1.004 21 G CA -0.328 44.781 45.100 0.014 0.000 0.670 21 G HN 0.522 8.822 8.290 0.017 0.000 0.496 22 L N 0.711 121.945 121.223 0.019 0.000 2.298 22 L HA 0.556 5.140 4.340 0.035 -0.222 0.284 22 L C -1.195 175.685 176.870 0.016 0.000 1.013 22 L CA -1.172 53.682 54.840 0.024 0.000 0.824 22 L CB 1.699 43.769 42.059 0.018 0.000 1.221 22 L HN -0.790 7.397 8.230 0.018 0.054 0.418 23 K N 2.349 122.758 120.400 0.015 0.000 2.244 23 K HA 0.400 4.711 4.320 -0.014 0.000 0.260 23 K C -0.436 176.134 176.600 -0.050 0.000 0.951 23 K CA -1.823 54.456 56.287 -0.014 0.000 0.826 23 K CB 1.461 33.953 32.500 -0.013 0.000 1.108 23 K HN -0.320 7.951 8.250 0.035 0.000 0.433 24 c N 5.933 124.492 118.600 -0.070 0.000 2.583 24 c HA -0.090 4.404 4.570 -0.126 0.000 0.399 24 c C 0.886 174.863 174.090 -0.190 0.000 1.437 24 c CA 1.118 57.376 56.329 -0.119 0.000 1.423 24 c CB -2.541 39.916 42.510 -0.088 0.000 2.366 24 c HN 0.854 9.053 8.230 -0.052 0.000 0.624 25 D N 7.021 127.203 120.400 -0.362 0.000 2.994 25 D HA -0.061 4.438 4.640 -0.234 0.000 0.240 25 D C 0.428 176.513 176.300 -0.359 0.000 1.195 25 D CA -0.293 53.446 54.000 -0.435 0.000 0.957 25 D CB -1.011 39.222 40.800 -0.945 0.000 1.105 25 D HN -0.067 8.030 8.370 -0.454 0.000 0.477 26 G N 2.876 111.551 108.800 -0.207 0.000 2.611 26 G HA2 -0.244 3.656 3.960 -0.099 0.000 0.208 26 G HA3 -0.244 3.639 3.960 -0.128 0.000 0.208 26 G C -0.459 174.376 174.900 -0.108 0.000 1.201 26 G CA 0.752 45.772 45.100 -0.134 0.000 0.739 26 G HN -0.122 7.991 8.290 -0.177 0.071 0.528 27 S N -1.459 114.161 115.700 -0.132 0.000 2.660 27 S HA 0.047 4.488 4.470 -0.047 0.000 0.262 27 S C -1.695 172.858 174.600 -0.078 0.000 1.006 27 S CA 0.135 58.292 58.200 -0.071 0.000 1.174 27 S CB 2.314 65.492 63.200 -0.037 0.000 0.939 27 S HN -0.363 7.759 8.310 -0.208 0.063 0.438 28 E N 3.166 123.298 120.200 -0.113 0.000 2.133 28 E HA 0.369 4.889 4.350 -0.053 -0.201 0.274 28 E C -0.399 176.157 176.600 -0.073 0.000 0.930 28 E CA -1.693 54.674 56.400 -0.055 0.000 0.770 28 E CB 1.595 31.324 29.700 0.047 0.000 1.104 28 E HN -0.341 7.922 8.360 -0.160 0.000 0.403 29 c N 6.525 125.105 118.600 -0.033 0.000 2.465 29 c HA -0.281 4.386 4.570 -0.047 -0.124 0.402 29 c C -0.130 174.071 174.090 0.185 0.000 1.448 29 c CA 2.265 58.596 56.329 0.003 0.000 1.589 29 c CB -1.399 41.102 42.510 -0.014 0.000 2.535 29 c HN 0.181 8.378 8.230 -0.055 0.000 0.600 30 H N 7.117 126.169 119.070 -0.030 0.000 2.676 30 H HA 0.274 4.813 4.556 -0.028 0.000 0.352 30 H C -0.907 174.407 175.328 -0.022 0.000 1.193 30 H CA -2.098 53.935 56.048 -0.026 0.000 1.243 30 H CB 2.406 32.154 29.762 -0.022 0.000 1.751 30 H HN -0.094 8.249 8.280 0.105 0.000 0.567 31 P HA 0.051 4.485 4.420 0.023 0.000 0.235 31 P C -0.822 176.495 177.300 0.028 0.000 1.725 31 P CA -0.590 62.523 63.100 0.021 0.000 0.894 31 P CB -1.408 30.279 31.700 -0.021 0.000 1.704 32 Q N 0.000 119.834 119.800 0.056 0.000 0.000 32 Q HA 0.000 4.368 4.340 0.046 0.000 0.000 32 Q CA 0.000 55.827 55.803 0.040 0.000 0.000 32 Q CB 0.000 28.751 28.738 0.022 0.000 0.000 32 Q HN 0.000 8.214 8.270 0.086 0.107 0.000