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 1q5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTSAMWACQ HCTFMNQPGT GHCEMCSLPR T 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 2.413 118.117 115.700 0.007 0.000 2.259 2 S HA 0.219 4.694 4.470 0.008 0.000 0.181 2 S C -1.003 173.604 174.600 0.011 0.000 1.589 2 S CA -0.022 58.183 58.200 0.008 0.000 1.234 2 S CB 0.436 63.640 63.200 0.007 0.000 1.119 2 S HN -0.226 8.088 8.310 0.008 0.000 0.458 3 T N 3.975 118.537 114.554 0.012 0.000 2.832 3 T HA 0.015 4.375 4.350 0.017 0.000 0.296 3 T C 0.138 174.850 174.700 0.021 0.000 0.968 3 T CA 0.040 62.149 62.100 0.016 0.000 1.107 3 T CB 0.839 69.715 68.868 0.014 0.000 0.916 3 T HN -0.033 8.213 8.240 0.010 0.000 0.517 4 S N 5.870 121.587 115.700 0.028 0.000 2.632 4 S HA -0.008 4.483 4.470 0.034 0.000 0.254 4 S C -1.714 172.912 174.600 0.043 0.000 1.291 4 S CA 0.414 58.637 58.200 0.039 0.000 0.974 4 S CB 0.754 63.985 63.200 0.052 0.000 1.016 4 S HN 0.456 8.782 8.310 0.028 0.000 0.579 5 A N -0.843 122.015 122.820 0.064 0.000 2.588 5 A HA 0.204 4.549 4.320 0.042 0.000 0.290 5 A C -2.157 175.490 177.584 0.105 0.000 1.136 5 A CA -0.814 51.261 52.037 0.062 0.000 0.681 5 A CB 1.873 20.902 19.000 0.048 0.000 1.282 5 A HN -0.103 8.096 8.150 0.081 0.000 0.421 6 M N -1.358 118.278 119.600 0.060 0.000 2.114 6 M HA -0.076 4.435 4.480 0.053 0.000 0.293 6 M C -0.657 175.725 176.300 0.136 0.000 1.201 6 M CA 0.956 56.274 55.300 0.030 0.000 1.107 6 M CB 0.926 33.465 32.600 -0.102 0.000 1.405 6 M HN 0.023 8.329 8.290 0.026 0.000 0.486 7 W N -3.219 118.045 121.300 -0.060 0.000 3.036 7 W HA 0.355 4.981 4.660 -0.056 0.000 0.337 7 W C -2.758 173.713 176.519 -0.080 0.000 1.055 7 W CA -1.573 55.738 57.345 -0.056 0.000 1.248 7 W CB 0.682 30.123 29.460 -0.032 0.000 1.335 7 W HN 0.068 8.003 8.180 -0.408 0.000 0.446 8 A N 6.239 129.070 122.820 0.017 0.000 2.491 8 A HA -0.190 4.061 4.320 -0.287 -0.104 0.261 8 A C -0.392 177.230 177.584 0.063 0.000 1.101 8 A CA -0.096 51.886 52.037 -0.092 0.000 0.772 8 A CB -0.587 18.380 19.000 -0.054 0.000 1.043 8 A HN 0.221 8.420 8.150 0.082 0.000 0.501 9 C N 5.446 124.714 119.300 -0.052 0.000 2.745 9 C HA -0.130 4.618 4.460 0.481 0.000 0.402 9 C C 1.107 176.127 174.990 0.050 0.000 1.261 9 C CA 1.178 60.281 59.018 0.141 0.000 1.908 9 C CB 1.252 29.069 27.740 0.127 0.000 2.707 9 C HN 0.547 8.500 8.230 -0.238 0.133 0.672 10 Q N 6.251 125.963 119.800 -0.146 0.000 2.172 10 Q HA 0.123 4.398 4.340 -0.108 0.000 0.217 10 Q C -1.527 174.229 176.000 -0.406 0.000 0.832 10 Q CA 0.659 56.287 55.803 -0.292 0.000 1.010 10 Q CB -0.857 27.689 28.738 -0.320 0.000 1.133 10 Q HN 0.530 8.672 8.270 -0.213 0.000 0.489 11 H N -0.604 118.535 119.070 0.115 0.000 1.955 11 H HA 0.180 4.775 4.556 0.066 0.000 0.196 11 H C 0.280 175.653 175.328 0.075 0.000 0.891 11 H CA 0.788 56.887 56.048 0.084 0.000 1.001 11 H CB 1.649 31.463 29.762 0.086 0.000 1.195 11 H HN -0.135 8.021 8.280 -0.093 0.068 0.384 12 C N -2.565 116.861 119.300 0.211 0.000 2.735 12 C HA 0.264 4.796 4.460 0.120 0.000 0.271 12 C C -0.424 174.634 174.990 0.114 0.000 1.281 12 C CA -0.189 58.914 59.018 0.142 0.000 1.719 12 C CB 1.762 29.582 27.740 0.133 0.000 2.024 12 C HN -0.055 8.324 8.230 0.248 0.000 0.566 13 T N -2.177 112.437 114.554 0.100 0.000 5.155 13 T HA -0.487 4.031 4.350 0.026 -0.153 0.277 13 T C -1.437 173.294 174.700 0.051 0.000 1.935 13 T CA 1.007 63.138 62.100 0.053 0.000 3.323 13 T CB -2.049 66.842 68.868 0.038 0.000 1.185 13 T HN -0.241 8.023 8.240 0.104 0.038 1.032 14 F N 2.191 122.096 119.950 -0.075 0.000 2.396 14 F HA 0.111 4.579 4.527 -0.098 0.000 0.343 14 F C -1.119 174.540 175.800 -0.235 0.000 1.104 14 F CA -0.994 56.931 58.000 -0.125 0.000 1.161 14 F CB 1.693 40.626 39.000 -0.112 0.000 1.146 14 F HN -0.804 7.594 8.300 0.213 0.030 0.522 15 M N 7.640 126.536 119.600 -1.173 0.000 2.193 15 M HA -0.062 3.984 4.480 -0.724 0.000 0.342 15 M C -1.247 174.150 176.300 -1.505 0.000 1.413 15 M CA -0.539 54.134 55.300 -1.045 0.000 1.191 15 M CB -1.023 31.181 32.600 -0.660 0.000 1.633 15 M HN 0.330 7.975 8.290 -1.075 0.000 0.458 16 N N 5.970 123.929 118.700 -1.235 0.000 2.405 16 N HA 0.247 4.719 4.740 -0.447 0.000 0.269 16 N C -0.505 174.599 175.510 -0.677 0.000 1.249 16 N CA -0.431 52.019 53.050 -1.000 0.000 0.974 16 N CB 1.597 38.957 38.487 -1.878 0.000 1.204 16 N HN 0.283 7.821 8.380 -1.249 0.093 0.565 17 Q N -1.412 118.227 119.800 -0.269 0.000 2.199 17 Q HA 0.412 4.698 4.340 -0.090 0.000 0.232 17 Q C -1.534 174.576 176.000 0.184 0.000 0.969 17 Q CA -2.364 53.417 55.803 -0.036 0.000 0.925 17 Q CB -1.053 27.716 28.738 0.052 0.000 1.198 17 Q HN -0.015 8.178 8.270 -0.128 0.000 0.494 18 P HA 0.078 4.839 4.420 0.348 -0.132 0.223 18 P C 0.046 177.482 177.300 0.226 0.000 1.151 18 P CA 1.108 64.352 63.100 0.240 0.000 0.787 18 P CB 0.439 32.215 31.700 0.127 0.000 0.788 19 G N -4.191 104.727 108.800 0.196 0.000 3.337 19 G HA2 0.074 4.114 3.960 0.134 0.000 0.246 19 G HA3 0.074 4.107 3.960 0.122 0.000 0.246 19 G C -0.694 174.336 174.900 0.216 0.000 1.131 19 G CA -0.373 44.824 45.100 0.162 0.000 0.773 19 G HN -0.233 8.127 8.290 0.172 0.033 0.544 20 T N 4.298 119.070 114.554 0.363 0.000 2.997 20 T HA 0.114 4.648 4.350 0.305 0.000 0.311 20 T C 0.868 175.877 174.700 0.514 0.000 1.079 20 T CA -0.563 61.805 62.100 0.446 0.000 0.982 20 T CB -0.885 68.273 68.868 0.484 0.000 1.032 20 T HN -0.813 7.510 8.240 0.443 0.182 0.581 21 G N 3.825 112.812 108.800 0.311 0.000 2.469 21 G HA2 -0.392 3.576 3.960 0.013 0.000 0.219 21 G HA3 -0.392 3.750 3.960 0.305 0.000 0.219 21 G C -1.309 173.738 174.900 0.244 0.000 1.150 21 G CA 2.109 47.343 45.100 0.223 0.000 0.763 21 G HN 0.022 8.466 8.290 0.258 0.000 0.561 22 H N -2.444 116.761 119.070 0.226 0.000 2.858 22 H HA 0.427 5.281 4.556 0.238 -0.155 0.318 22 H C -1.159 174.493 175.328 0.540 0.000 1.419 22 H CA -1.593 54.632 56.048 0.296 0.000 1.373 22 H CB 2.729 32.594 29.762 0.172 0.000 1.915 22 H HN -0.938 7.675 8.280 0.573 0.011 0.704 23 C N 0.403 120.062 119.300 0.598 0.000 2.347 23 C HA 0.304 5.195 4.460 0.386 -0.199 0.353 23 C C 0.469 175.553 174.990 0.157 0.000 1.273 23 C CA -1.778 57.475 59.018 0.392 0.000 1.861 23 C CB 0.840 28.791 27.740 0.352 0.000 2.420 23 C HN 0.641 9.072 8.230 0.528 0.116 0.542 24 E N 7.519 127.733 120.200 0.022 0.000 2.511 24 E HA -0.183 4.161 4.350 -0.010 0.000 0.196 24 E C -0.123 176.326 176.600 -0.252 0.000 1.066 24 E CA 1.980 58.326 56.400 -0.089 0.000 0.871 24 E CB -0.287 29.367 29.700 -0.076 0.000 0.863 24 E HN 0.664 9.065 8.360 0.068 0.000 0.520 25 M N -1.015 118.372 119.600 -0.356 0.000 2.940 25 M HA 0.072 4.351 4.480 -0.335 0.000 0.248 25 M C 1.127 177.345 176.300 -0.136 0.000 1.379 25 M CA 0.540 55.623 55.300 -0.361 0.000 1.262 25 M CB 0.486 32.718 32.600 -0.614 0.000 1.201 25 M HN -0.295 7.726 8.290 -0.293 0.093 0.553 26 C N -3.383 115.891 119.300 -0.044 0.000 2.563 26 C HA 0.237 4.696 4.460 -0.002 0.000 0.268 26 C C 1.095 176.114 174.990 0.049 0.000 1.365 26 C CA -0.582 58.451 59.018 0.026 0.000 1.754 26 C CB 1.008 28.802 27.740 0.090 0.000 1.932 26 C HN -0.130 8.082 8.230 -0.031 0.000 0.536 27 S N -2.065 113.682 115.700 0.078 0.000 3.171 27 S HA -0.339 4.369 4.470 0.125 -0.163 0.279 27 S C -0.956 173.758 174.600 0.190 0.000 1.294 27 S CA 1.064 59.331 58.200 0.112 0.000 1.077 27 S CB -1.301 61.931 63.200 0.053 0.000 1.298 27 S HN -0.118 8.109 8.310 0.067 0.124 0.666 28 L N 1.573 122.918 121.223 0.204 0.000 2.395 28 L HA 0.386 4.797 4.340 0.118 0.000 0.269 28 L C -1.776 175.224 176.870 0.216 0.000 1.133 28 L CA -2.605 52.343 54.840 0.179 0.000 0.812 28 L CB -0.590 41.532 42.059 0.105 0.000 1.125 28 L HN -0.841 7.452 8.230 0.207 0.061 0.452 29 P HA 0.055 3.816 4.420 -1.098 0.000 0.276 29 P C -0.701 176.447 177.300 -0.254 0.000 1.235 29 P CA -0.901 61.859 63.100 -0.566 0.000 0.772 29 P CB 0.551 31.834 31.700 -0.695 0.000 0.871 30 R N 4.245 124.488 120.500 -0.429 0.000 2.679 30 R HA -0.400 3.622 4.340 -0.531 0.000 0.268 30 R C 0.232 176.268 176.300 -0.440 0.000 1.044 30 R CA 0.891 56.572 56.100 -0.697 0.000 1.105 30 R CB 0.437 29.768 30.300 -1.614 0.000 0.989 30 R HN 0.408 8.275 8.270 -0.478 0.116 0.447 31 T N 0.000 114.353 114.554 -0.335 0.000 3.816 31 T HA 0.000 4.323 4.350 -0.143 -0.058 0.228 31 T CA 0.000 61.981 62.100 -0.198 0.000 1.349 31 T CB 0.000 68.736 68.868 -0.220 0.000 0.612 31 T HN 0.000 8.320 8.240 -0.349 -0.290 0.658