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 1y1c_11_A DATA FIRST_RESID 1 DATA SEQUENCE KPDAPcIcTM QYDPVcGSDG ITYGNAcMLL cASARSDTPI ELVHKGRc 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 K HA 0.000 4.308 4.320 -0.019 0.000 0.191 1 K C 0.000 176.587 176.600 -0.022 0.000 0.988 1 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 2 P HA -0.006 4.405 4.420 -0.015 0.000 0.280 2 P C -0.827 176.461 177.300 -0.019 0.000 1.278 2 P CA -0.610 62.481 63.100 -0.016 0.000 0.787 2 P CB 0.647 32.340 31.700 -0.013 0.000 1.163 3 D N -1.565 118.826 120.400 -0.016 0.000 2.354 3 D HA -0.126 4.500 4.640 -0.024 0.000 0.247 3 D C -0.865 175.425 176.300 -0.016 0.000 1.138 3 D CA 0.179 54.168 54.000 -0.018 0.000 0.958 3 D CB 0.588 41.381 40.800 -0.012 0.000 1.144 3 D HN -0.075 8.288 8.370 -0.013 0.000 0.458 4 A N -0.833 121.977 122.820 -0.017 0.000 2.572 4 A HA 0.450 4.764 4.320 -0.010 0.000 0.295 4 A C -2.942 174.637 177.584 -0.007 0.000 1.072 4 A CA -2.181 49.848 52.037 -0.013 0.000 0.691 4 A CB 1.426 20.415 19.000 -0.018 0.000 1.291 4 A HN -0.160 7.979 8.150 -0.020 0.000 0.404 5 P HA 0.070 4.494 4.420 0.007 0.000 0.275 5 P C -1.239 176.067 177.300 0.010 0.000 1.270 5 P CA -0.423 62.680 63.100 0.006 0.000 0.791 5 P CB 1.063 32.767 31.700 0.007 0.000 1.089 6 c N -3.581 115.030 118.600 0.019 0.000 2.534 6 c HA 0.363 4.950 4.570 0.027 0.000 0.285 6 c C -0.950 173.159 174.090 0.033 0.000 1.505 6 c CA -1.278 55.069 56.329 0.030 0.000 1.715 6 c CB -1.030 41.506 42.510 0.043 0.000 2.935 6 c HN 0.287 8.528 8.230 0.019 0.000 0.540 7 I N -1.515 119.070 120.570 0.025 0.000 2.914 7 I HA 0.158 4.348 4.170 0.034 0.000 0.303 7 I C 0.309 176.439 176.117 0.021 0.000 1.553 7 I CA -0.202 61.114 61.300 0.026 0.000 0.799 7 I CB -0.537 37.476 38.000 0.022 0.000 2.056 7 I HN -0.582 7.571 8.210 0.019 0.069 0.613 8 c N 3.141 121.755 118.600 0.023 0.000 2.492 8 c HA 0.205 4.783 4.570 0.013 0.000 0.279 8 c C 1.122 175.225 174.090 0.022 0.000 1.335 8 c CA 1.653 57.992 56.329 0.018 0.000 1.734 8 c CB -0.303 42.216 42.510 0.014 0.000 2.027 8 c HN 0.320 8.566 8.230 0.027 0.000 0.496 9 T N -3.638 110.935 114.554 0.031 0.000 2.669 9 T HA 0.031 4.399 4.350 0.029 0.000 0.302 9 T C -1.574 173.156 174.700 0.050 0.000 1.659 9 T CA 0.003 62.123 62.100 0.035 0.000 0.979 9 T CB 0.556 69.444 68.868 0.032 0.000 1.895 9 T HN -0.870 7.392 8.240 0.036 0.000 0.466 10 M N 0.110 119.743 119.600 0.054 0.000 2.502 10 M HA 0.260 4.796 4.480 0.093 0.000 0.351 10 M C -0.226 176.135 176.300 0.102 0.000 1.118 10 M CA -0.746 54.598 55.300 0.074 0.000 0.952 10 M CB 0.889 33.516 32.600 0.044 0.000 1.424 10 M HN -0.017 8.300 8.290 0.045 0.000 0.529 11 Q N -0.504 119.349 119.800 0.089 0.000 3.047 11 Q HA -0.149 4.246 4.340 0.092 0.000 0.273 11 Q C -0.688 175.394 176.000 0.136 0.000 1.243 11 Q CA -0.214 55.645 55.803 0.093 0.000 0.929 11 Q CB -2.541 26.230 28.738 0.056 0.000 1.721 11 Q HN -0.093 8.149 8.270 0.069 0.069 0.471 12 Y N 2.443 122.752 120.300 0.016 0.000 2.488 12 Y HA -0.397 4.166 4.550 0.022 0.000 0.428 12 Y C -0.302 175.612 175.900 0.022 0.000 1.367 12 Y CA 0.479 58.591 58.100 0.019 0.000 1.894 12 Y CB -1.573 36.895 38.460 0.014 0.000 1.322 12 Y HN 0.209 8.557 8.280 0.265 0.091 0.404 13 D N 4.852 125.191 120.400 -0.102 0.000 2.634 13 D HA 0.438 5.010 4.640 -0.113 0.000 0.318 13 D C -2.206 173.996 176.300 -0.164 0.000 1.226 13 D CA -3.410 50.522 54.000 -0.112 0.000 0.899 13 D CB 1.600 42.383 40.800 -0.028 0.000 1.025 13 D HN 0.486 9.184 8.370 -0.048 -0.357 0.501 14 P HA 0.061 4.440 4.420 -0.191 -0.075 0.258 14 P C -1.496 175.755 177.300 -0.082 0.000 1.214 14 P CA -0.330 62.624 63.100 -0.242 0.000 0.872 14 P CB -0.659 30.820 31.700 -0.370 0.000 0.890 15 V N -0.020 119.899 119.914 0.009 0.000 2.439 15 V HA 0.297 4.429 4.120 0.037 0.010 0.282 15 V C -0.923 175.259 176.094 0.147 0.000 1.039 15 V CA -3.646 58.691 62.300 0.061 0.000 0.913 15 V CB 0.128 31.980 31.823 0.047 0.000 0.983 15 V HN 0.840 8.963 8.190 0.034 0.088 0.460 16 c N 7.058 125.721 118.600 0.105 0.000 2.555 16 c HA 0.381 5.216 4.570 0.110 -0.199 0.385 16 c C 0.125 174.254 174.090 0.065 0.000 1.296 16 c CA -0.083 56.313 56.329 0.111 0.000 1.757 16 c CB -1.080 41.566 42.510 0.226 0.000 2.445 16 c HN 1.058 9.308 8.230 0.089 0.034 0.571 17 G N 5.315 114.283 108.800 0.280 0.000 2.379 17 G HA2 0.403 4.431 3.960 0.011 0.000 0.327 17 G HA3 0.403 4.562 3.960 0.332 0.000 0.327 17 G C -2.229 172.750 174.900 0.132 0.000 1.145 17 G CA -1.719 43.508 45.100 0.212 0.000 0.905 17 G HN 1.018 9.545 8.290 0.395 0.000 0.466 18 S N 2.423 118.124 115.700 0.003 0.000 3.205 18 S HA -0.334 4.132 4.470 -0.007 0.000 0.381 18 S C -0.642 173.988 174.600 0.050 0.000 1.122 18 S CA 2.058 60.260 58.200 0.003 0.000 1.485 18 S CB -0.362 62.823 63.200 -0.024 0.000 1.058 18 S HN 0.320 8.516 8.310 -0.051 0.083 0.570 19 D N 5.748 126.186 120.400 0.065 0.000 3.125 19 D HA -0.055 4.614 4.640 0.048 0.000 0.622 19 D C -0.469 175.860 176.300 0.049 0.000 0.470 19 D CA 0.669 54.709 54.000 0.067 0.000 1.092 19 D CB 1.235 42.102 40.800 0.111 0.000 1.382 19 D HN -0.347 8.057 8.370 0.058 0.000 0.282 20 G N -0.075 108.754 108.800 0.048 0.000 2.145 20 G HA2 -0.350 3.634 3.960 0.039 0.000 0.176 20 G HA3 -0.350 3.619 3.960 0.014 0.000 0.176 20 G C -0.851 174.025 174.900 -0.040 0.000 1.013 20 G CA 0.231 45.343 45.100 0.019 0.000 0.689 20 G HN -0.238 8.094 8.290 0.070 0.000 0.506 21 I N 0.517 121.033 120.570 -0.090 0.000 2.569 21 I HA 0.267 4.278 4.170 -0.265 0.000 0.296 21 I C -1.392 174.428 176.117 -0.496 0.000 1.028 21 I CA -1.560 59.527 61.300 -0.355 0.000 1.082 21 I CB 2.332 39.970 38.000 -0.603 0.000 1.264 21 I HN -0.673 7.542 8.210 0.007 0.000 0.429 22 T N 8.010 122.301 114.554 -0.438 0.000 2.910 22 T HA 0.208 4.593 4.350 -0.155 -0.128 0.323 22 T C -0.842 173.644 174.700 -0.357 0.000 1.091 22 T CA -0.402 61.529 62.100 -0.282 0.000 0.960 22 T CB -0.507 68.277 68.868 -0.141 0.000 1.024 22 T HN 0.363 8.383 8.240 -0.367 0.000 0.509 23 Y N 5.715 125.989 120.300 -0.043 0.000 2.393 23 Y HA -0.051 4.484 4.550 -0.026 0.000 0.338 23 Y C 1.045 176.901 175.900 -0.074 0.000 1.029 23 Y CA 0.059 58.134 58.100 -0.042 0.000 1.239 23 Y CB -0.187 38.252 38.460 -0.035 0.000 1.170 23 Y HN 0.700 8.929 8.280 0.050 0.081 0.515 24 G N 2.689 111.513 108.800 0.041 0.000 2.562 24 G HA2 -0.482 3.351 3.960 -0.212 0.000 0.223 24 G HA3 -0.482 3.510 3.960 0.053 0.000 0.223 24 G C -2.054 172.829 174.900 -0.028 0.000 1.102 24 G CA 1.661 46.739 45.100 -0.037 0.000 0.742 24 G HN 0.638 8.963 8.290 0.058 0.000 0.587 25 N N -4.571 114.159 118.700 0.049 0.000 2.815 25 N HA 0.099 5.054 4.740 0.004 -0.213 0.253 25 N C -0.774 174.755 175.510 0.031 0.000 1.202 25 N CA -0.667 52.401 53.050 0.030 0.000 0.925 25 N CB 2.381 40.888 38.487 0.033 0.000 1.622 25 N HN -0.992 7.402 8.380 0.111 0.052 0.497 26 A N 1.834 124.652 122.820 -0.003 0.000 2.042 26 A HA -0.364 3.911 4.320 -0.075 0.000 0.222 26 A C 1.457 179.004 177.584 -0.061 0.000 1.167 26 A CA 3.415 55.424 52.037 -0.047 0.000 0.649 26 A CB -0.463 18.511 19.000 -0.043 0.000 0.809 26 A HN 0.810 8.958 8.150 -0.003 0.000 0.457 27 c N -2.061 116.525 118.600 -0.025 0.000 2.518 27 c HA -0.257 4.292 4.570 -0.035 0.000 0.279 27 c C 2.119 176.202 174.090 -0.012 0.000 1.279 27 c CA 2.952 59.268 56.329 -0.020 0.000 1.703 27 c CB -1.438 41.071 42.510 -0.002 0.000 2.072 27 c HN 0.221 8.404 8.230 -0.007 0.043 0.487 28 M N -0.503 119.110 119.600 0.023 0.000 2.143 28 M HA -0.414 4.097 4.480 0.051 0.000 0.258 28 M C 2.409 178.734 176.300 0.041 0.000 1.071 28 M CA 3.666 59.001 55.300 0.059 0.000 1.088 28 M CB -0.764 31.902 32.600 0.110 0.000 1.360 28 M HN -0.107 8.130 8.290 0.031 0.072 0.404 29 L N -0.971 120.222 121.223 -0.050 0.000 1.989 29 L HA -0.385 3.650 4.340 -0.508 0.000 0.211 29 L C 1.836 178.578 176.870 -0.213 0.000 1.071 29 L CA 3.233 57.877 54.840 -0.326 0.000 0.749 29 L CB -0.376 41.406 42.059 -0.462 0.000 0.890 29 L HN 0.517 8.527 8.230 -0.027 0.204 0.431 30 L N -3.062 118.084 121.223 -0.130 0.000 2.137 30 L HA -0.479 3.798 4.340 -0.104 0.000 0.213 30 L C 2.177 179.014 176.870 -0.055 0.000 1.085 30 L CA 2.898 57.686 54.840 -0.087 0.000 0.760 30 L CB -0.515 41.511 42.059 -0.055 0.000 0.893 30 L HN -0.299 7.768 8.230 -0.111 0.097 0.434 31 c N -2.417 116.166 118.600 -0.030 0.000 2.450 31 c HA -0.048 4.719 4.570 -0.003 -0.200 0.279 31 c C 2.111 176.207 174.090 0.010 0.000 1.335 31 c CA 2.074 58.403 56.329 0.001 0.000 1.749 31 c CB -2.361 40.164 42.510 0.026 0.000 1.963 31 c HN -0.441 7.616 8.230 -0.028 0.156 0.501 32 A N 1.142 123.965 122.820 0.005 0.000 1.832 32 A HA -0.357 4.018 4.320 0.092 0.000 0.214 32 A C 1.648 179.225 177.584 -0.013 0.000 1.200 32 A CA 3.156 55.217 52.037 0.041 0.000 0.610 32 A CB -0.878 18.175 19.000 0.089 0.000 0.842 32 A HN 0.286 8.261 8.150 -0.027 0.160 0.444 33 S N -1.739 113.910 115.700 -0.086 0.000 2.440 33 S HA -0.325 4.112 4.470 -0.056 0.000 0.240 33 S C 1.626 176.206 174.600 -0.034 0.000 1.014 33 S CA 2.907 61.065 58.200 -0.069 0.000 0.980 33 S CB -0.237 62.903 63.200 -0.099 0.000 0.775 33 S HN 0.173 8.287 8.310 -0.156 0.103 0.499 34 A N -1.730 121.075 122.820 -0.026 0.000 1.898 34 A HA -0.050 4.530 4.320 -0.015 -0.270 0.214 34 A C -0.136 177.448 177.584 -0.000 0.000 1.183 34 A CA 1.600 53.630 52.037 -0.012 0.000 0.622 34 A CB 0.522 19.516 19.000 -0.010 0.000 0.824 34 A HN -0.677 7.364 8.150 -0.031 0.090 0.444 35 R N -5.059 115.447 120.500 0.010 0.000 2.499 35 R HA 0.219 4.567 4.340 0.013 0.000 0.252 35 R C -0.495 175.823 176.300 0.031 0.000 1.309 35 R CA -0.545 55.566 56.100 0.017 0.000 1.425 35 R CB -1.558 28.751 30.300 0.015 0.000 1.392 35 R HN -0.507 7.675 8.270 0.012 0.095 0.766 36 S N 0.608 116.331 115.700 0.039 0.000 2.440 36 S HA -0.056 4.455 4.470 0.068 0.000 0.194 36 S C 0.161 174.790 174.600 0.049 0.000 0.952 36 S CA 1.773 60.012 58.200 0.064 0.000 0.898 36 S CB 0.956 64.222 63.200 0.110 0.000 0.875 36 S HN 0.279 8.606 8.310 0.029 0.000 0.581 37 D N -2.952 117.475 120.400 0.045 0.000 1.555 37 D HA 0.111 4.766 4.640 0.025 0.000 0.725 37 D C -1.336 174.980 176.300 0.027 0.000 0.683 37 D CA 0.858 54.878 54.000 0.033 0.000 1.214 37 D CB 0.962 41.783 40.800 0.035 0.000 1.335 37 D HN 0.319 8.718 8.370 0.048 0.000 0.468 38 T N 0.153 114.726 114.554 0.032 0.000 2.853 38 T HA 0.351 4.709 4.350 0.014 0.000 0.311 38 T C -2.797 171.911 174.700 0.014 0.000 1.307 38 T CA -2.644 59.469 62.100 0.021 0.000 1.019 38 T CB 1.796 70.678 68.868 0.023 0.000 1.264 38 T HN -0.587 7.681 8.240 0.046 0.000 0.497 39 P HA -0.024 4.381 4.420 -0.025 0.000 0.257 39 P C -0.915 176.375 177.300 -0.018 0.000 1.269 39 P CA -0.260 62.831 63.100 -0.015 0.000 1.122 39 P CB -0.880 30.811 31.700 -0.015 0.000 1.285 40 I N -1.362 119.188 120.570 -0.034 0.000 2.720 40 I HA 0.197 4.734 4.170 0.007 -0.363 0.287 40 I C -0.252 175.817 176.117 -0.080 0.000 1.090 40 I CA -1.586 59.691 61.300 -0.039 0.000 1.384 40 I CB 1.309 39.262 38.000 -0.077 0.000 1.420 40 I HN -0.554 7.628 8.210 -0.046 0.000 0.575 41 E N 3.763 123.924 120.200 -0.065 0.000 2.502 41 E HA 0.140 4.433 4.350 -0.095 0.000 0.261 41 E C -0.480 176.065 176.600 -0.091 0.000 0.974 41 E CA -1.602 54.752 56.400 -0.078 0.000 0.795 41 E CB 1.896 31.564 29.700 -0.054 0.000 1.385 41 E HN -0.191 8.125 8.360 -0.031 0.025 0.400 42 L N 5.138 126.292 121.223 -0.115 0.000 2.654 42 L HA -0.374 4.070 4.340 -0.102 -0.165 0.309 42 L C 0.268 177.040 176.870 -0.162 0.000 1.267 42 L CA 2.248 57.016 54.840 -0.120 0.000 0.866 42 L CB 0.059 42.057 42.059 -0.101 0.000 1.108 42 L HN 0.632 8.781 8.230 -0.134 0.000 0.516 43 V N -1.979 117.760 119.914 -0.291 0.000 3.151 43 V HA 0.320 4.310 4.120 -0.215 0.000 0.235 43 V C -0.418 175.432 176.094 -0.407 0.000 1.501 43 V CA 0.786 62.824 62.300 -0.436 0.000 1.211 43 V CB 1.976 33.362 31.823 -0.728 0.000 1.049 43 V HN 0.703 8.720 8.190 -0.290 0.000 0.455 44 H N 0.070 119.150 119.070 0.017 0.000 3.017 44 H HA 0.349 4.908 4.556 0.004 0.000 0.340 44 H C -1.203 174.130 175.328 0.008 0.000 1.014 44 H CA -1.147 54.906 56.048 0.008 0.000 1.341 44 H CB 1.636 31.401 29.762 0.005 0.000 1.739 44 H HN -0.520 7.429 8.280 -0.552 0.000 0.506 45 K N 5.634 126.087 120.400 0.090 0.000 2.360 45 K HA -0.204 4.135 4.320 0.032 0.000 0.225 45 K C -0.708 175.916 176.600 0.040 0.000 1.246 45 K CA 0.504 56.817 56.287 0.044 0.000 1.198 45 K CB -1.778 30.735 32.500 0.021 0.000 1.348 45 K HN 0.532 8.832 8.250 0.083 0.000 0.232 46 G N -1.366 107.467 108.800 0.056 0.000 2.341 46 G HA2 0.081 4.134 3.960 -0.024 0.000 0.299 46 G HA3 0.081 4.055 3.960 0.023 0.000 0.299 46 G C -1.930 172.991 174.900 0.035 0.000 1.274 46 G CA 0.157 45.269 45.100 0.021 0.000 0.853 46 G HN -0.081 8.294 8.290 0.088 -0.031 0.493 47 R N 0.048 120.551 120.500 0.005 0.000 4.792 47 R HA -0.038 4.304 4.340 0.005 0.000 0.205 47 R C -0.516 175.791 176.300 0.013 0.000 1.875 47 R CA -0.608 55.494 56.100 0.004 0.000 1.588 47 R CB -1.919 28.372 30.300 -0.014 0.000 1.401 47 R HN 0.323 8.588 8.270 -0.008 0.000 0.834 48 c N 0.000 118.648 118.600 0.080 0.000 2.653 48 c HA 0.000 4.519 4.570 -0.086 0.000 0.325 48 c CA 0.000 56.309 56.329 -0.034 0.000 1.963 48 c CB 0.000 42.543 42.510 0.056 0.000 2.134 48 c HN 0.000 8.247 8.230 0.168 0.084 0.568