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 1v54_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.924 118.479 114.554 0.002 0.000 2.895 2 T HA 0.964 5.314 4.350 -0.000 0.000 0.283 2 T C -0.457 174.244 174.700 0.002 0.000 1.014 2 T CA -0.149 61.952 62.100 0.002 0.000 1.037 2 T CB 1.954 70.823 68.868 0.001 0.000 1.006 2 T HN 0.995 nan 8.240 nan 0.000 0.468 3 A N 2.166 124.987 122.820 0.002 0.000 2.566 3 A HA 0.754 5.074 4.320 -0.000 0.000 0.292 3 A C -0.596 176.989 177.584 0.001 0.000 1.112 3 A CA -1.206 50.833 52.037 0.002 0.000 0.707 3 A CB 1.315 20.317 19.000 0.002 0.000 1.302 3 A HN 0.881 nan 8.150 nan 0.000 0.409 4 K N 0.643 121.044 120.400 0.002 0.000 2.126 4 K HA 0.482 4.802 4.320 -0.000 0.000 0.257 4 K C -2.318 174.283 176.600 0.001 0.000 1.007 4 K CA -1.246 55.042 56.287 0.001 0.000 0.928 4 K CB -0.057 32.444 32.500 0.001 0.000 1.013 4 K HN 0.451 nan 8.250 nan 0.000 0.473 5 P HA 0.006 nan 4.420 nan 0.000 0.269 5 P C -1.033 176.267 177.300 0.001 0.000 1.215 5 P CA -0.219 62.881 63.100 0.000 0.000 0.780 5 P CB 0.428 32.128 31.700 -0.000 0.000 0.898 6 A N 2.376 125.197 122.820 0.000 0.000 2.567 6 A HA -0.051 4.269 4.320 -0.000 0.000 0.240 6 A C 1.279 178.863 177.584 0.001 0.000 1.053 6 A CA 0.333 52.370 52.037 0.001 0.000 0.755 6 A CB -0.114 18.886 19.000 0.000 0.000 0.978 6 A HN 0.556 nan 8.150 nan 0.000 0.507 7 K N 0.603 121.003 120.400 0.001 0.000 2.155 7 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 7 K C 0.363 176.963 176.600 0.001 0.000 1.052 7 K CA 1.644 57.931 56.287 0.001 0.000 0.948 7 K CB 0.025 32.526 32.500 0.001 0.000 0.728 7 K HN 0.894 nan 8.250 nan 0.000 0.448 8 T N 0.027 114.581 114.554 0.001 0.000 3.418 8 T HA 0.309 4.659 4.350 -0.000 0.000 0.315 8 T C -2.790 171.910 174.700 0.000 0.000 1.447 8 T CA -1.830 60.270 62.100 0.001 0.000 1.641 8 T CB 0.882 69.751 68.868 0.001 0.000 0.904 8 T HN -0.198 nan 8.240 nan 0.000 0.640 9 P HA 0.149 nan 4.420 nan 0.000 0.263 9 P C -0.235 177.064 177.300 -0.002 0.000 1.175 9 P CA 0.240 63.339 63.100 -0.002 0.000 0.761 9 P CB 0.315 32.014 31.700 -0.002 0.000 0.794 10 T N 1.763 116.315 114.554 -0.003 0.000 2.853 10 T HA 0.326 4.676 4.350 -0.000 0.000 0.317 10 T C 0.398 175.093 174.700 -0.008 0.000 1.059 10 T CA -0.645 61.452 62.100 -0.005 0.000 0.954 10 T CB 0.146 69.011 68.868 -0.004 0.000 0.994 10 T HN 0.452 nan 8.240 nan 0.000 0.479 11 S N 3.798 119.493 115.700 -0.008 0.000 2.589 11 S HA 0.220 4.690 4.470 -0.000 0.000 0.265 11 S C -1.663 172.928 174.600 -0.014 0.000 1.342 11 S CA -1.048 57.146 58.200 -0.010 0.000 1.005 11 S CB 0.599 63.794 63.200 -0.009 0.000 0.909 11 S HN 0.220 nan 8.310 nan 0.000 0.555 12 P HA -0.117 nan 4.420 nan 0.000 0.216 12 P C 1.563 178.848 177.300 -0.025 0.000 1.150 12 P CA 1.133 64.221 63.100 -0.021 0.000 0.843 12 P CB 0.079 31.767 31.700 -0.019 0.000 0.787 13 K N 0.146 120.534 120.400 -0.020 0.000 2.057 13 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 13 K C 1.907 178.494 176.600 -0.022 0.000 1.050 13 K CA 1.496 57.771 56.287 -0.021 0.000 0.935 13 K CB -0.314 32.176 32.500 -0.015 0.000 0.715 13 K HN 0.208 nan 8.250 nan 0.000 0.439 14 E N 0.372 120.562 120.200 -0.017 0.000 2.077 14 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 14 E C 2.183 178.771 176.600 -0.021 0.000 0.989 14 E CA 1.108 57.499 56.400 -0.015 0.000 0.800 14 E CB 0.019 29.713 29.700 -0.010 0.000 0.746 14 E HN 0.396 nan 8.360 nan 0.000 0.452 15 Q N 0.152 119.937 119.800 -0.026 0.000 2.119 15 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 15 Q C 2.233 178.199 176.000 -0.056 0.000 0.972 15 Q CA 1.155 56.937 55.803 -0.035 0.000 0.847 15 Q CB -0.126 28.591 28.738 -0.035 0.000 0.903 15 Q HN 0.213 nan 8.270 nan 0.000 0.433 16 A N 1.062 123.848 122.820 -0.057 0.000 1.902 16 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 16 A C 2.032 179.573 177.584 -0.071 0.000 1.181 16 A CA 1.097 53.087 52.037 -0.077 0.000 0.623 16 A CB -0.601 18.363 19.000 -0.061 0.000 0.818 16 A HN 0.291 nan 8.150 nan 0.000 0.443 17 I N -0.457 120.087 120.570 -0.043 0.000 2.179 17 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 17 I C 2.732 178.836 176.117 -0.023 0.000 1.088 17 I CA 1.254 62.537 61.300 -0.028 0.000 1.357 17 I CB -0.800 37.191 38.000 -0.015 0.000 1.051 17 I HN 0.404 nan 8.210 nan 0.000 0.409 18 G N 0.999 109.787 108.800 -0.021 0.000 2.422 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 18 G C 1.664 176.558 174.900 -0.010 0.000 1.146 18 G CA 0.490 45.588 45.100 -0.003 0.000 0.769 18 G HN 0.225 nan 8.290 nan 0.000 0.547 19 L N 1.140 122.318 121.223 -0.074 0.000 1.994 19 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 19 L C 2.975 179.717 176.870 -0.213 0.000 1.071 19 L CA 2.374 57.104 54.840 -0.183 0.000 0.745 19 L CB -0.658 41.221 42.059 -0.301 0.000 0.892 19 L HN 0.172 nan 8.230 nan 0.000 0.431 20 S N -1.180 114.426 115.700 -0.157 0.000 2.368 20 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 20 S C 1.969 176.597 174.600 0.047 0.000 1.030 20 S CA 1.414 59.568 58.200 -0.078 0.000 0.999 20 S CB -0.470 62.696 63.200 -0.057 0.000 0.844 20 S HN 0.331 nan 8.310 nan 0.000 0.459 21 V N 1.690 121.632 119.914 0.047 0.000 2.343 21 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 21 V C 2.525 178.711 176.094 0.154 0.000 1.051 21 V CA 2.013 64.363 62.300 0.084 0.000 1.036 21 V CB -1.231 30.626 31.823 0.056 0.000 0.654 21 V HN 0.505 nan 8.190 nan 0.000 0.451 22 T N -0.170 114.493 114.554 0.181 0.000 2.674 22 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 22 T C 1.706 176.660 174.700 0.423 0.000 1.039 22 T CA 1.819 64.093 62.100 0.291 0.000 1.150 22 T CB -0.438 68.589 68.868 0.264 0.000 0.864 22 T HN 0.405 nan 8.240 nan 0.000 0.427 23 F N 0.845 120.828 119.950 0.055 0.000 2.126 23 F HA -0.061 4.466 4.527 0.000 0.000 0.299 23 F C 2.216 178.087 175.800 0.118 0.000 1.096 23 F CA 0.606 58.623 58.000 0.027 0.000 1.255 23 F CB -0.321 38.671 39.000 -0.014 0.000 0.997 23 F HN 0.081 nan 8.300 nan 0.000 0.479 24 L N -0.267 121.134 121.223 0.297 0.000 2.141 24 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 24 L C 2.625 179.606 176.870 0.185 0.000 1.094 24 L CA 1.409 56.368 54.840 0.198 0.000 0.763 24 L CB -0.809 41.331 42.059 0.135 0.000 0.908 24 L HN 0.196 nan 8.230 nan 0.000 0.437 25 S N -0.624 115.204 115.700 0.213 0.000 2.419 25 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 25 S C 1.727 176.394 174.600 0.111 0.000 1.016 25 S CA 0.918 59.201 58.200 0.139 0.000 0.974 25 S CB -0.487 62.782 63.200 0.115 0.000 0.786 25 S HN 0.283 nan 8.310 nan 0.000 0.492 26 F N 1.314 121.279 119.950 0.025 0.000 2.220 26 F HA 0.402 4.929 4.527 0.000 0.000 0.290 26 F C 2.149 177.955 175.800 0.010 0.000 1.080 26 F CA 0.394 58.393 58.000 -0.002 0.000 1.318 26 F CB -0.356 38.610 39.000 -0.057 0.000 1.063 26 F HN 0.118 nan 8.300 nan 0.000 0.498 27 L N -0.596 120.770 121.223 0.237 0.000 2.109 27 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 27 L C 2.265 179.217 176.870 0.137 0.000 1.086 27 L CA 0.866 55.797 54.840 0.151 0.000 0.760 27 L CB -0.738 41.392 42.059 0.118 0.000 0.910 27 L HN 0.155 nan 8.230 nan 0.000 0.437 28 L N -0.142 121.159 121.223 0.129 0.000 1.976 28 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 28 L C 0.087 177.048 176.870 0.152 0.000 1.071 28 L CA 1.602 56.515 54.840 0.121 0.000 0.746 28 L CB -1.948 40.162 42.059 0.085 0.000 0.890 28 L HN 0.206 nan 8.230 nan 0.000 0.432 29 P HA -0.161 nan 4.420 nan 0.000 0.215 29 P C 1.493 178.928 177.300 0.225 0.000 1.157 29 P CA 1.794 64.962 63.100 0.114 0.000 0.868 29 P CB -0.015 31.700 31.700 0.025 0.000 0.788 30 A N -0.197 122.726 122.820 0.173 0.000 1.902 30 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 30 A C 2.507 180.223 177.584 0.220 0.000 1.181 30 A CA 2.069 54.215 52.037 0.182 0.000 0.623 30 A CB -1.917 17.162 19.000 0.132 0.000 0.818 30 A HN 0.272 nan 8.150 nan 0.000 0.443 31 G N -1.652 107.272 108.800 0.206 0.000 2.440 31 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 31 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 31 G C 1.398 176.463 174.900 0.275 0.000 1.154 31 G CA 1.093 46.310 45.100 0.196 0.000 0.767 31 G HN 0.694 nan 8.290 nan 0.000 0.552 32 W N 0.907 122.293 121.300 0.144 0.000 2.354 32 W HA -0.130 4.530 4.660 -0.000 0.000 0.315 32 W C 2.557 179.305 176.519 0.383 0.000 1.206 32 W CA 2.034 59.522 57.345 0.239 0.000 1.290 32 W CB -0.433 29.134 29.460 0.178 0.000 1.152 32 W HN 0.036 nan 8.180 nan 0.000 0.489 33 V N 0.718 120.996 119.914 0.607 0.000 2.287 33 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 33 V C 2.274 178.514 176.094 0.242 0.000 1.053 33 V CA 1.830 64.416 62.300 0.476 0.000 1.027 33 V CB -1.210 30.885 31.823 0.453 0.000 0.646 33 V HN 0.156 nan 8.190 nan 0.000 0.447 34 L N -1.070 120.269 121.223 0.193 0.000 2.131 34 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 34 L C 2.232 179.103 176.870 0.002 0.000 1.092 34 L CA 1.925 56.823 54.840 0.097 0.000 0.759 34 L CB -1.164 40.956 42.059 0.102 0.000 0.903 34 L HN 0.520 nan 8.230 nan 0.000 0.435 35 Y N -0.285 119.924 120.300 -0.152 0.000 2.200 35 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 35 Y C 2.095 177.669 175.900 -0.545 0.000 1.137 35 Y CA 1.723 59.627 58.100 -0.326 0.000 1.163 35 Y CB -0.220 38.013 38.460 -0.379 0.000 0.988 35 Y HN 0.340 nan 8.280 nan 0.000 0.518 36 H N 0.011 118.802 119.070 -0.465 0.000 2.555 36 H HA 0.106 4.662 4.556 -0.000 0.000 0.283 36 H C 1.946 176.650 175.328 -1.040 0.000 1.037 36 H CA 0.231 55.763 56.048 -0.860 0.000 1.169 36 H CB -0.118 28.920 29.762 -1.206 0.000 1.375 36 H HN 0.364 nan 8.280 nan 0.000 0.582 37 L N 0.050 120.993 121.223 -0.466 0.000 2.013 37 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 37 L C 1.729 178.467 176.870 -0.220 0.000 1.073 37 L CA 1.696 56.403 54.840 -0.221 0.000 0.753 37 L CB -0.074 41.931 42.059 -0.089 0.000 0.890 37 L HN 0.353 nan 8.230 nan 0.000 0.432 38 D N -0.463 119.776 120.400 -0.268 0.000 2.144 38 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 38 D C 1.789 177.983 176.300 -0.177 0.000 0.978 38 D CA 0.844 54.731 54.000 -0.188 0.000 0.833 38 D CB -0.055 40.628 40.800 -0.194 0.000 0.961 38 D HN 0.266 nan 8.370 nan 0.000 0.470 39 N N -0.947 117.576 118.700 -0.294 0.000 2.289 39 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 39 N C 1.319 176.799 175.510 -0.050 0.000 1.016 39 N CA 0.839 53.761 53.050 -0.213 0.000 0.872 39 N CB -0.215 38.096 38.487 -0.292 0.000 0.973 39 N HN 0.478 nan 8.380 nan 0.000 0.433 40 Y N 0.674 120.954 120.300 -0.034 0.000 2.230 40 Y HA 0.081 4.631 4.550 -0.000 0.000 0.294 40 Y C 2.132 178.023 175.900 -0.016 0.000 1.120 40 Y CA 0.132 58.222 58.100 -0.018 0.000 1.129 40 Y CB 0.005 38.458 38.460 -0.012 0.000 1.040 40 Y HN -0.120 nan 8.280 nan 0.000 0.519 41 K N 0.486 120.967 120.400 0.135 0.000 2.077 41 K HA -0.229 4.091 4.320 -0.000 0.000 0.213 41 K C 0.636 177.261 176.600 0.043 0.000 1.051 41 K CA 1.567 57.893 56.287 0.065 0.000 0.929 41 K CB -0.081 32.432 32.500 0.021 0.000 0.715 41 K HN -0.140 nan 8.250 nan 0.000 0.451 42 K N 0.658 121.075 120.400 0.028 0.000 2.626 42 K HA 0.282 4.602 4.320 -0.000 0.000 0.223 42 K C -1.693 174.922 176.600 0.025 0.000 0.992 42 K CA -0.236 56.063 56.287 0.020 0.000 1.024 42 K CB 1.421 33.922 32.500 0.002 0.000 1.225 42 K HN -0.006 nan 8.250 nan 0.000 0.498 43 S N 0.000 115.725 115.700 0.041 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.227 58.200 0.045 0.000 1.107 43 S CB 0.000 63.242 63.200 0.070 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517