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 2i1t_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGEcGGFWWK cGRGKPPccK GYAcSKTWGW cAVEAP 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 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 G N 0.204 109.001 108.800 -0.005 0.000 2.398 2 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.246 2 G HA3 -0.135 3.820 3.960 -0.008 0.000 0.246 2 G C -0.178 174.713 174.900 -0.015 0.000 1.289 2 G CA -0.252 44.844 45.100 -0.007 0.000 0.869 2 G HN -0.348 7.940 8.290 -0.004 0.000 0.543 3 E N 2.328 122.521 120.200 -0.012 0.000 2.390 3 E HA -0.004 4.336 4.350 -0.016 0.000 0.261 3 E C -0.600 175.967 176.600 -0.054 0.000 1.076 3 E CA 0.223 56.612 56.400 -0.018 0.000 0.905 3 E CB 1.068 30.772 29.700 0.007 0.000 0.984 3 E HN 0.004 8.361 8.360 -0.005 0.000 0.427 4 c N 0.841 119.381 118.600 -0.101 0.000 2.802 4 c HA 0.481 5.169 4.570 -0.186 -0.229 0.307 4 c C -0.808 173.046 174.090 -0.392 0.000 1.222 4 c CA -2.051 54.147 56.329 -0.218 0.000 1.580 4 c CB 2.382 44.755 42.510 -0.229 0.000 2.119 4 c HN 0.143 8.326 8.230 -0.079 0.000 0.479 5 G N 1.250 109.678 108.800 -0.620 0.000 3.348 5 G HA2 0.151 3.323 3.960 -1.313 0.000 0.180 5 G HA3 0.151 3.564 3.960 -0.911 0.000 0.180 5 G C -1.537 172.014 174.900 -2.248 0.000 1.915 5 G CA -0.151 44.146 45.100 -1.339 0.000 0.937 5 G HN 0.127 8.091 8.290 -0.508 0.021 0.564 6 G N -1.694 105.699 108.800 -2.343 0.000 3.039 6 G HA2 0.150 3.560 3.960 -0.917 0.000 0.202 6 G HA3 0.150 3.369 3.960 -1.235 0.000 0.202 6 G C -1.399 173.194 174.900 -0.512 0.000 1.151 6 G CA 0.127 44.416 45.100 -1.351 0.000 0.836 6 G HN -0.480 6.687 8.290 -1.873 0.000 0.598 7 F N 0.222 120.158 119.950 -0.024 0.000 2.374 7 F HA 0.052 4.964 4.527 0.643 0.000 0.291 7 F C -1.579 174.551 175.800 0.550 0.000 1.084 7 F CA 0.902 59.136 58.000 0.390 0.000 1.413 7 F CB 1.981 41.204 39.000 0.371 0.000 1.099 7 F HN -0.108 8.426 8.300 0.390 0.000 0.534 8 W N -0.598 120.799 121.300 0.161 0.000 1.949 8 W HA 0.187 4.951 4.660 -0.051 -0.135 0.299 8 W C -1.405 175.346 176.519 0.386 0.000 0.959 8 W CA -1.543 55.820 57.345 0.030 0.000 1.665 8 W CB 0.605 29.925 29.460 -0.234 0.000 1.829 8 W HN -0.456 8.162 8.180 0.730 0.000 0.375 9 W N 1.619 122.985 121.300 0.110 0.000 2.390 9 W HA 0.341 5.075 4.660 0.125 0.000 0.362 9 W C -0.840 175.751 176.519 0.119 0.000 1.206 9 W CA -2.064 55.346 57.345 0.109 0.000 1.355 9 W CB 1.790 31.294 29.460 0.073 0.000 1.278 9 W HN -0.123 8.335 8.180 0.462 0.000 0.653 10 K N 1.811 122.379 120.400 0.280 0.000 2.201 10 K HA 0.198 4.821 4.320 0.268 -0.142 0.278 10 K C -0.715 175.986 176.600 0.170 0.000 1.027 10 K CA 0.249 56.664 56.287 0.214 0.000 0.909 10 K CB 0.584 33.165 32.500 0.134 0.000 1.062 10 K HN 0.172 8.534 8.250 0.187 0.000 0.465 11 c N 2.107 120.779 118.600 0.118 0.000 3.239 11 c HA 0.448 5.060 4.570 0.069 0.000 0.317 11 c C -0.437 173.653 174.090 -0.001 0.000 1.310 11 c CA -2.492 53.873 56.329 0.059 0.000 1.371 11 c CB 3.453 45.995 42.510 0.053 0.000 1.714 11 c HN 0.154 8.340 8.230 0.119 0.116 0.473 12 G N -0.420 108.371 108.800 -0.015 0.000 3.287 12 G HA2 0.032 3.967 3.960 -0.042 0.000 0.172 12 G HA3 0.032 3.974 3.960 -0.030 0.000 0.172 12 G C -0.025 174.824 174.900 -0.085 0.000 1.922 12 G CA 0.277 45.352 45.100 -0.042 0.000 0.952 12 G HN 0.156 8.445 8.290 -0.000 0.000 0.520 13 R N 1.383 121.837 120.500 -0.078 0.000 2.555 13 R HA -0.092 4.163 4.340 -0.141 0.000 0.272 13 R C -0.486 175.759 176.300 -0.093 0.000 1.089 13 R CA -0.255 55.783 56.100 -0.103 0.000 1.126 13 R CB -0.838 29.412 30.300 -0.083 0.000 1.250 13 R HN 0.171 8.407 8.270 -0.057 0.000 0.551 14 G N -2.017 106.737 108.800 -0.078 0.000 2.226 14 G HA2 -0.238 3.689 3.960 -0.055 0.000 0.176 14 G HA3 -0.238 3.682 3.960 -0.067 0.000 0.176 14 G C -0.199 174.683 174.900 -0.030 0.000 1.042 14 G CA -0.016 45.049 45.100 -0.058 0.000 0.732 14 G HN -0.410 7.727 8.290 -0.074 0.108 0.494 15 K N -0.614 119.776 120.400 -0.017 0.000 1.991 15 K HA 0.154 4.469 4.320 -0.008 0.000 0.207 15 K C -1.226 175.382 176.600 0.013 0.000 1.045 15 K CA 1.255 57.540 56.287 -0.002 0.000 0.937 15 K CB -0.951 31.551 32.500 0.003 0.000 0.720 15 K HN 0.385 8.623 8.250 -0.020 0.000 0.438 16 P HA 0.295 4.745 4.420 0.051 0.000 0.276 16 P C -2.451 174.867 177.300 0.030 0.000 1.235 16 P CA -2.228 60.904 63.100 0.053 0.000 0.772 16 P CB -0.659 31.105 31.700 0.106 0.000 0.871 17 P HA 0.052 4.467 4.420 -0.007 0.000 0.274 17 P C -0.851 176.425 177.300 -0.040 0.000 1.291 17 P CA -0.619 62.477 63.100 -0.007 0.000 0.815 17 P CB 0.050 31.746 31.700 -0.007 0.000 0.897 18 c N 2.532 121.105 118.600 -0.044 0.000 2.640 18 c HA 0.024 4.549 4.570 -0.201 -0.075 0.330 18 c C 1.254 175.264 174.090 -0.132 0.000 1.416 18 c CA -0.260 56.003 56.329 -0.111 0.000 2.396 18 c CB 0.796 43.297 42.510 -0.015 0.000 2.330 18 c HN 0.056 8.275 8.230 -0.018 0.000 0.704 19 c N 0.636 119.077 118.600 -0.266 0.000 2.500 19 c HA 0.098 4.581 4.570 -0.145 0.000 0.367 19 c C -0.495 173.674 174.090 0.132 0.000 1.283 19 c CA -0.659 55.558 56.329 -0.186 0.000 2.456 19 c CB 0.485 42.675 42.510 -0.534 0.000 2.457 19 c HN 0.534 8.481 8.230 -0.472 0.000 0.632 20 K N 3.429 123.904 120.400 0.125 0.000 2.472 20 K HA -0.425 3.957 4.320 0.103 0.000 0.280 20 K C 1.051 177.796 176.600 0.241 0.000 1.028 20 K CA 2.291 58.666 56.287 0.146 0.000 1.045 20 K CB 0.015 32.566 32.500 0.085 0.000 0.902 20 K HN 0.297 8.578 8.250 0.053 0.000 0.478 21 G N 3.899 112.785 108.800 0.143 0.000 2.232 21 G HA2 -0.355 3.599 3.960 -0.011 0.000 0.226 21 G HA3 -0.355 3.580 3.960 -0.042 0.000 0.226 21 G C -1.550 173.296 174.900 -0.092 0.000 0.996 21 G CA -0.096 45.009 45.100 0.008 0.000 0.626 21 G HN 0.351 8.705 8.290 0.106 0.000 0.509 22 Y N 1.469 121.782 120.300 0.022 0.000 2.310 22 Y HA -0.076 4.617 4.550 0.066 -0.104 0.326 22 Y C -1.316 174.579 175.900 -0.007 0.000 1.151 22 Y CA -0.532 57.583 58.100 0.025 0.000 1.195 22 Y CB 0.855 39.313 38.460 -0.003 0.000 1.210 22 Y HN -0.395 8.103 8.280 0.503 0.084 0.483 23 A N 3.420 126.301 122.820 0.101 0.000 2.365 23 A HA 0.432 4.753 4.320 0.000 0.000 0.318 23 A C -2.357 175.200 177.584 -0.045 0.000 1.091 23 A CA -2.088 49.951 52.037 0.002 0.000 0.763 23 A CB 3.076 22.049 19.000 -0.046 0.000 1.248 23 A HN 0.947 9.050 8.150 0.107 0.111 0.442 24 c N 1.596 120.137 118.600 -0.098 0.000 2.443 24 c HA 0.422 5.036 4.570 -0.121 -0.117 0.369 24 c C -0.384 173.502 174.090 -0.340 0.000 1.241 24 c CA -0.988 55.245 56.329 -0.159 0.000 2.413 24 c CB 0.547 42.996 42.510 -0.102 0.000 2.451 24 c HN 0.502 8.680 8.230 -0.086 0.000 0.595 25 S N 2.033 117.457 115.700 -0.461 0.000 2.672 25 S HA 0.257 4.314 4.470 -0.688 0.000 0.291 25 S C 0.066 174.359 174.600 -0.512 0.000 1.145 25 S CA -0.294 57.481 58.200 -0.709 0.000 1.013 25 S CB 2.530 64.985 63.200 -1.241 0.000 1.017 25 S HN 0.410 8.487 8.310 -0.389 0.000 0.487 26 K N 7.784 127.940 120.400 -0.406 0.000 2.116 26 K HA -0.023 4.294 4.320 -0.191 -0.111 0.203 26 K C 0.443 176.906 176.600 -0.227 0.000 1.052 26 K CA 2.346 58.484 56.287 -0.249 0.000 0.952 26 K CB -0.653 31.732 32.500 -0.193 0.000 0.729 26 K HN 0.534 8.529 8.250 -0.426 0.000 0.446 27 T N -0.077 114.291 114.554 -0.311 0.000 2.821 27 T HA -0.198 4.106 4.350 -0.077 0.000 0.267 27 T C 0.689 175.384 174.700 -0.008 0.000 1.046 27 T CA 2.528 64.538 62.100 -0.151 0.000 1.139 27 T CB -0.358 68.402 68.868 -0.181 0.000 0.871 27 T HN 0.046 8.016 8.240 -0.450 0.000 0.454 28 W N -0.546 120.450 121.300 -0.507 0.000 2.481 28 W HA 0.028 4.363 4.660 -0.542 0.000 0.293 28 W C 0.920 177.138 176.519 -0.502 0.000 1.201 28 W CA -0.330 56.491 57.345 -0.873 0.000 1.328 28 W CB -0.158 28.034 29.460 -2.114 0.000 1.112 28 W HN -0.473 7.349 8.180 -0.597 0.000 0.546 29 G N -3.947 104.727 108.800 -0.210 0.000 2.131 29 G HA2 -0.310 3.711 3.960 -0.038 0.000 0.223 29 G HA3 -0.310 3.721 3.960 0.118 0.000 0.223 29 G C -1.841 173.130 174.900 0.117 0.000 0.990 29 G CA -0.157 44.945 45.100 0.003 0.000 0.671 29 G HN 0.123 8.088 8.290 -0.350 0.115 0.521 30 W N -3.227 118.044 121.300 -0.048 0.000 2.961 30 W HA 0.605 5.386 4.660 -0.056 -0.155 0.368 30 W C -2.900 173.526 176.519 -0.156 0.000 1.213 30 W CA -2.491 54.771 57.345 -0.138 0.000 1.173 30 W CB 1.232 30.475 29.460 -0.362 0.000 1.487 30 W HN -0.710 7.121 8.180 -0.582 0.000 0.585 31 c N 1.337 120.090 118.600 0.255 0.000 2.396 31 c HA 0.823 5.561 4.570 0.012 -0.161 0.321 31 c C -1.859 172.340 174.090 0.182 0.000 1.233 31 c CA -1.784 54.629 56.329 0.140 0.000 1.440 31 c CB 1.386 43.960 42.510 0.106 0.000 2.110 31 c HN 0.788 9.106 8.230 0.336 0.113 0.473 32 A N 6.520 129.444 122.820 0.173 0.000 2.583 32 A HA 0.898 5.542 4.320 0.232 -0.185 0.289 32 A C -1.943 175.741 177.584 0.166 0.000 1.151 32 A CA -1.985 50.132 52.037 0.134 0.000 0.695 32 A CB 3.461 22.373 19.000 -0.146 0.000 1.290 32 A HN 0.682 8.922 8.150 0.151 0.000 0.419 33 V N -0.396 119.555 119.914 0.062 0.000 2.694 33 V HA -0.247 3.802 4.120 -0.410 -0.174 0.306 33 V C 0.659 176.778 176.094 0.041 0.000 1.054 33 V CA 1.162 63.367 62.300 -0.158 0.000 1.161 33 V CB 0.269 32.017 31.823 -0.126 0.000 0.916 33 V HN 0.502 8.787 8.190 0.158 0.000 0.490 34 E N 8.625 128.828 120.200 0.006 0.000 1.972 34 E HA -0.082 4.349 4.350 0.135 0.000 0.292 34 E C -0.649 175.994 176.600 0.071 0.000 1.193 34 E CA -0.707 55.734 56.400 0.067 0.000 1.228 34 E CB -1.498 28.213 29.700 0.020 0.000 1.167 34 E HN -0.009 8.313 8.360 -0.064 0.000 0.479 35 A N 6.780 129.666 122.820 0.111 0.000 1.854 35 A HA -0.049 4.309 4.320 0.064 0.000 0.214 35 A C -0.997 176.643 177.584 0.094 0.000 1.192 35 A CA 1.663 53.757 52.037 0.095 0.000 0.611 35 A CB -1.426 17.650 19.000 0.126 0.000 0.832 35 A HN -0.138 8.061 8.150 0.154 0.043 0.442 36 P HA 0.000 4.474 4.420 0.091 0.000 0.216 36 P CA 0.000 63.170 63.100 0.117 0.000 0.800 36 P CB 0.000 31.792 31.700 0.154 0.000 0.726