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 1cq4_1_A DATA FIRST_RESID 21 DATA SEQUENCE KTEWPELVGK SVEEAKKVIL QDKPEAQIIV LPVGTIV 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.373 176.600 -0.378 0.000 0.988 21 K CA 0.000 56.106 56.287 -0.302 0.000 0.838 21 K CB 0.000 32.264 32.500 -0.394 0.000 1.064 22 T N -0.616 113.697 114.554 -0.402 0.000 3.004 22 T HA 0.163 4.514 4.350 0.002 0.000 0.266 22 T C 0.027 174.544 174.700 -0.305 0.000 0.986 22 T CA -0.026 61.922 62.100 -0.252 0.000 0.902 22 T CB -0.050 68.758 68.868 -0.100 0.000 1.118 22 T HN 0.629 nan 8.240 nan 0.000 0.522 23 E N -0.292 119.562 120.200 -0.576 0.000 2.383 23 E HA 0.429 4.780 4.350 0.002 0.000 0.275 23 E C -1.638 174.713 176.600 -0.415 0.000 0.918 23 E CA -1.283 54.965 56.400 -0.253 0.000 0.764 23 E CB 1.224 30.870 29.700 -0.091 0.000 1.252 23 E HN 0.289 nan 8.360 nan 0.000 0.449 24 W N 2.857 124.157 121.300 -0.000 0.000 1.890 24 W HA 0.220 4.880 4.660 -0.000 0.000 0.293 24 W C -2.199 174.320 176.519 -0.000 0.000 0.895 24 W CA -1.561 55.784 57.345 -0.000 0.000 1.968 24 W CB 1.546 31.006 29.460 -0.000 0.000 2.198 24 W HN 0.606 nan 8.180 nan 0.000 0.401 25 P HA -0.201 nan 4.420 nan 0.000 0.223 25 P C 1.416 178.768 177.300 0.086 0.000 1.151 25 P CA 1.547 64.698 63.100 0.085 0.000 0.787 25 P CB 0.166 31.886 31.700 0.034 0.000 0.788 26 E N 0.818 121.078 120.200 0.100 0.000 2.409 26 E HA -0.107 4.244 4.350 0.002 0.000 0.198 26 E C 1.642 178.297 176.600 0.092 0.000 1.024 26 E CA 0.687 57.139 56.400 0.087 0.000 0.861 26 E CB -0.915 28.836 29.700 0.085 0.000 0.788 26 E HN 0.346 nan 8.360 nan 0.000 0.521 27 L N 1.164 122.458 121.223 0.118 0.000 2.567 27 L HA 0.144 4.485 4.340 0.002 0.000 0.225 27 L C 0.624 177.524 176.870 0.050 0.000 1.119 27 L CA -0.296 54.591 54.840 0.078 0.000 0.871 27 L CB 0.451 42.552 42.059 0.070 0.000 1.036 27 L HN -0.140 nan 8.230 nan 0.000 0.459 28 V N 1.441 121.388 119.914 0.055 0.000 2.617 28 V HA 0.102 4.223 4.120 0.002 0.000 0.304 28 V C 1.446 177.555 176.094 0.026 0.000 1.040 28 V CA 1.436 63.759 62.300 0.037 0.000 1.149 28 V CB 0.263 32.108 31.823 0.037 0.000 0.914 28 V HN 0.673 nan 8.190 nan 0.000 0.487 29 G N 3.905 112.715 108.800 0.017 0.000 2.268 29 G HA2 -0.205 3.756 3.960 0.002 0.000 0.240 29 G HA3 -0.205 3.756 3.960 0.002 0.000 0.240 29 G C 0.362 175.266 174.900 0.008 0.000 1.010 29 G CA 0.019 45.126 45.100 0.012 0.000 0.618 29 G HN 0.554 nan 8.290 nan 0.000 0.516 30 K N 1.611 122.015 120.400 0.008 0.000 2.120 30 K HA 0.580 4.901 4.320 0.002 0.000 0.245 30 K C 1.170 177.767 176.600 -0.006 0.000 1.024 30 K CA 0.298 56.587 56.287 0.002 0.000 0.906 30 K CB 0.764 33.266 32.500 0.005 0.000 1.051 30 K HN 0.708 nan 8.250 nan 0.000 0.491 31 S N -1.003 114.691 115.700 -0.010 0.000 2.624 31 S HA 0.088 4.559 4.470 0.002 0.000 0.263 31 S C 1.492 176.076 174.600 -0.027 0.000 1.287 31 S CA -0.735 57.456 58.200 -0.016 0.000 0.990 31 S CB 0.725 63.916 63.200 -0.014 0.000 0.950 31 S HN 0.219 nan 8.310 nan 0.000 0.561 32 V N 1.272 121.169 119.914 -0.030 0.000 2.332 32 V HA -0.174 3.946 4.120 0.002 0.000 0.248 32 V C 2.806 178.871 176.094 -0.048 0.000 1.055 32 V CA 2.425 64.699 62.300 -0.042 0.000 1.038 32 V CB -1.206 30.595 31.823 -0.037 0.000 0.651 32 V HN 1.053 nan 8.190 nan 0.000 0.450 33 E N 0.137 120.315 120.200 -0.036 0.000 2.077 33 E HA -0.282 4.069 4.350 0.002 0.000 0.193 33 E C 2.101 178.678 176.600 -0.038 0.000 0.989 33 E CA 1.818 58.197 56.400 -0.035 0.000 0.800 33 E CB -0.034 29.652 29.700 -0.024 0.000 0.746 33 E HN 0.770 nan 8.360 nan 0.000 0.452 34 E N 0.441 120.622 120.200 -0.032 0.000 2.107 34 E HA -0.115 4.236 4.350 0.002 0.000 0.191 34 E C 2.020 178.592 176.600 -0.046 0.000 0.982 34 E CA 0.964 57.347 56.400 -0.028 0.000 0.809 34 E CB -0.175 29.516 29.700 -0.014 0.000 0.756 34 E HN 0.352 nan 8.360 nan 0.000 0.459 35 A N 2.075 124.856 122.820 -0.065 0.000 1.883 35 A HA -0.303 4.018 4.320 0.002 0.000 0.217 35 A C 2.151 179.633 177.584 -0.171 0.000 1.186 35 A CA 2.060 54.027 52.037 -0.117 0.000 0.624 35 A CB -0.542 18.387 19.000 -0.118 0.000 0.822 35 A HN 0.192 nan 8.150 nan 0.000 0.444 36 K N 0.046 120.368 120.400 -0.130 0.000 2.026 36 K HA -0.208 4.113 4.320 0.002 0.000 0.208 36 K C 2.152 178.684 176.600 -0.113 0.000 1.048 36 K CA 1.891 58.097 56.287 -0.134 0.000 0.929 36 K CB -0.269 32.175 32.500 -0.093 0.000 0.713 36 K HN 0.413 nan 8.250 nan 0.000 0.439 37 K N 0.494 120.849 120.400 -0.074 0.000 2.063 37 K HA -0.127 4.194 4.320 0.002 0.000 0.208 37 K C 1.891 178.468 176.600 -0.039 0.000 1.048 37 K CA 1.600 57.860 56.287 -0.046 0.000 0.928 37 K CB -0.029 32.454 32.500 -0.027 0.000 0.713 37 K HN 0.082 nan 8.250 nan 0.000 0.442 38 V N 1.494 121.380 119.914 -0.047 0.000 2.270 38 V HA -0.241 3.880 4.120 0.002 0.000 0.245 38 V C 2.305 178.381 176.094 -0.031 0.000 1.043 38 V CA 1.820 64.117 62.300 -0.005 0.000 1.014 38 V CB -0.301 31.537 31.823 0.024 0.000 0.645 38 V HN 0.324 nan 8.190 nan 0.000 0.447 39 I N -0.447 119.975 120.570 -0.247 0.000 2.179 39 I HA -0.272 3.899 4.170 0.002 0.000 0.242 39 I C 2.290 178.339 176.117 -0.114 0.000 1.088 39 I CA 1.644 62.703 61.300 -0.402 0.000 1.357 39 I CB -0.318 37.249 38.000 -0.722 0.000 1.051 39 I HN 0.246 nan 8.210 nan 0.000 0.409 40 L N -0.125 121.041 121.223 -0.095 0.000 2.201 40 L HA -0.206 4.135 4.340 0.002 0.000 0.212 40 L C 2.559 179.438 176.870 0.015 0.000 1.105 40 L CA 1.156 55.975 54.840 -0.034 0.000 0.775 40 L CB -0.447 41.587 42.059 -0.042 0.000 0.913 40 L HN 0.326 nan 8.230 nan 0.000 0.440 41 Q N -0.287 119.530 119.800 0.028 0.000 2.079 41 Q HA -0.190 4.150 4.340 0.002 0.000 0.200 41 Q C 1.623 177.677 176.000 0.090 0.000 0.974 41 Q CA 1.524 57.358 55.803 0.052 0.000 0.840 41 Q CB 0.057 28.828 28.738 0.053 0.000 0.898 41 Q HN 0.421 nan 8.270 nan 0.000 0.430 42 D N -0.018 120.476 120.400 0.157 0.000 2.249 42 D HA -0.016 4.625 4.640 0.002 0.000 0.205 42 D C 0.353 176.771 176.300 0.196 0.000 0.962 42 D CA 0.929 55.057 54.000 0.213 0.000 0.860 42 D CB 0.294 41.351 40.800 0.428 0.000 0.955 42 D HN -0.005 nan 8.370 nan 0.000 0.505 43 K N 0.203 120.710 120.400 0.179 0.000 2.803 43 K HA 0.204 4.525 4.320 0.002 0.000 0.229 43 K C -2.426 174.216 176.600 0.070 0.000 1.084 43 K CA -1.414 54.961 56.287 0.147 0.000 1.063 43 K CB 2.068 34.713 32.500 0.243 0.000 1.254 43 K HN -0.313 nan 8.250 nan 0.000 0.551 44 P HA -0.211 nan 4.420 nan 0.000 0.218 44 P C 0.700 178.010 177.300 0.016 0.000 1.148 44 P CA 1.060 64.176 63.100 0.026 0.000 0.822 44 P CB 0.275 31.990 31.700 0.025 0.000 0.784 45 E N -0.405 119.810 120.200 0.024 0.000 2.489 45 E HA 0.073 4.424 4.350 0.002 0.000 0.193 45 E C 0.473 177.078 176.600 0.009 0.000 1.057 45 E CA -0.063 56.346 56.400 0.016 0.000 0.866 45 E CB -0.739 28.975 29.700 0.023 0.000 0.916 45 E HN -0.002 nan 8.360 nan 0.000 0.500 46 A N 1.425 124.248 122.820 0.004 0.000 2.540 46 A HA 0.025 4.346 4.320 0.002 0.000 0.239 46 A C -0.073 177.493 177.584 -0.030 0.000 1.061 46 A CA 0.104 52.131 52.037 -0.016 0.000 0.758 46 A CB -0.015 18.946 19.000 -0.066 0.000 0.991 46 A HN 0.291 nan 8.150 nan 0.000 0.502 47 Q N 1.597 121.382 119.800 -0.026 0.000 2.400 47 Q HA 0.456 4.797 4.340 0.002 0.000 0.255 47 Q C -1.028 174.946 176.000 -0.043 0.000 1.008 47 Q CA 0.063 55.849 55.803 -0.028 0.000 0.841 47 Q CB 1.433 30.163 28.738 -0.013 0.000 1.220 47 Q HN 0.711 nan 8.270 nan 0.000 0.474 48 I N 3.746 124.281 120.570 -0.057 0.000 2.325 48 I HA 0.231 4.401 4.170 0.002 0.000 0.291 48 I C -0.485 175.599 176.117 -0.054 0.000 1.019 48 I CA -0.527 60.727 61.300 -0.076 0.000 1.302 48 I CB 0.655 38.596 38.000 -0.099 0.000 1.401 48 I HN 0.391 nan 8.210 nan 0.000 0.485 49 I N 7.621 128.162 120.570 -0.049 0.000 2.441 49 I HA 0.379 4.550 4.170 0.002 0.000 0.295 49 I C -0.115 175.981 176.117 -0.036 0.000 0.994 49 I CA -0.934 60.346 61.300 -0.033 0.000 1.144 49 I CB 1.863 39.849 38.000 -0.023 0.000 1.314 49 I HN 0.086 nan 8.210 nan 0.000 0.445 50 V N 7.367 127.264 119.914 -0.029 0.000 2.378 50 V HA 0.537 4.658 4.120 0.002 0.000 0.288 50 V C -0.082 176.001 176.094 -0.019 0.000 1.016 50 V CA -0.476 61.808 62.300 -0.028 0.000 0.840 50 V CB 1.926 33.731 31.823 -0.030 0.000 0.994 50 V HN 0.463 nan 8.190 nan 0.000 0.431 51 L N 5.558 126.772 121.223 -0.015 0.000 2.354 51 L HA 0.660 5.001 4.340 0.002 0.000 0.264 51 L C -2.263 174.602 176.870 -0.008 0.000 1.008 51 L CA -1.847 52.988 54.840 -0.010 0.000 0.819 51 L CB 2.465 44.520 42.059 -0.007 0.000 1.339 51 L HN 0.448 nan 8.230 nan 0.000 0.420 52 P HA 0.114 nan 4.420 nan 0.000 0.269 52 P C -0.649 176.650 177.300 -0.002 0.000 1.215 52 P CA -0.435 62.663 63.100 -0.004 0.000 0.780 52 P CB 0.448 32.146 31.700 -0.003 0.000 0.898 53 V N 1.774 121.688 119.914 -0.000 0.000 2.788 53 V HA 0.260 4.381 4.120 0.002 0.000 0.307 53 V C 1.641 177.736 176.094 0.002 0.000 1.069 53 V CA 1.706 64.008 62.300 0.002 0.000 1.173 53 V CB -0.099 31.726 31.823 0.003 0.000 0.925 53 V HN 1.060 nan 8.190 nan 0.000 0.492 54 G N 3.375 112.177 108.800 0.004 0.000 2.175 54 G HA2 -0.233 3.728 3.960 0.002 0.000 0.244 54 G HA3 -0.233 3.728 3.960 0.002 0.000 0.244 54 G C 0.322 175.224 174.900 0.003 0.000 0.982 54 G CA 0.094 45.196 45.100 0.003 0.000 0.641 54 G HN 0.770 nan 8.290 nan 0.000 0.527 55 T N 1.599 116.155 114.554 0.002 0.000 2.834 55 T HA 0.468 4.818 4.350 0.002 0.000 0.298 55 T C 1.000 175.702 174.700 0.003 0.000 0.966 55 T CA 0.089 62.190 62.100 0.002 0.000 1.141 55 T CB 0.878 69.746 68.868 0.000 0.000 0.905 55 T HN 0.324 nan 8.240 nan 0.000 0.535 56 I N 4.525 125.097 120.570 0.003 0.000 2.533 56 I HA 0.209 4.380 4.170 0.002 0.000 0.284 56 I C 0.735 176.854 176.117 0.004 0.000 1.109 56 I CA -0.160 61.142 61.300 0.003 0.000 1.412 56 I CB 0.410 38.412 38.000 0.003 0.000 1.396 56 I HN 0.384 nan 8.210 nan 0.000 0.543 57 V N 0.000 119.917 119.914 0.005 0.000 2.409 57 V HA 0.000 4.121 4.120 0.002 0.000 0.244 57 V CA 0.000 62.303 62.300 0.005 0.000 1.235 57 V CB 0.000 31.827 31.823 0.007 0.000 1.184 57 V HN 0.000 nan 8.190 nan 0.000 0.556