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 3a3y_1_G DATA FIRST_RESID 5 DATA SEQUENCE GPDNDERFTY DYYRLRVVGL IVAAVLCVIG IIILLAGK 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.908 174.900 0.013 0.000 0.946 5 G CA 0.000 45.103 45.100 0.004 0.000 0.502 6 P HA 0.217 nan 4.420 nan 0.000 0.245 6 P C -0.321 177.001 177.300 0.037 0.000 1.212 6 P CA 0.784 63.902 63.100 0.030 0.000 0.774 6 P CB 0.350 32.065 31.700 0.026 0.000 0.999 7 D N 0.550 120.966 120.400 0.026 0.000 2.501 7 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 7 D C 0.137 176.448 176.300 0.019 0.000 1.198 7 D CA -0.083 53.934 54.000 0.027 0.000 0.830 7 D CB -0.044 40.767 40.800 0.017 0.000 1.014 7 D HN 0.272 nan 8.370 nan 0.000 0.496 8 N N 1.185 119.892 118.700 0.012 0.000 2.498 8 N HA -0.029 4.711 4.740 -0.000 0.000 0.277 8 N C 0.043 175.531 175.510 -0.036 0.000 1.208 8 N CA 0.108 53.137 53.050 -0.034 0.000 1.029 8 N CB 0.840 39.287 38.487 -0.067 0.000 1.403 8 N HN -0.158 nan 8.380 nan 0.000 0.500 9 D N 0.857 121.253 120.400 -0.007 0.000 2.441 9 D HA 0.012 4.652 4.640 -0.000 0.000 0.210 9 D C 0.810 177.111 176.300 0.002 0.000 1.102 9 D CA 0.114 54.153 54.000 0.065 0.000 0.840 9 D CB 0.456 41.322 40.800 0.110 0.000 0.990 9 D HN 0.588 nan 8.370 nan 0.000 0.505 10 E N 0.777 120.938 120.200 -0.066 0.000 2.268 10 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 10 E C 1.897 178.411 176.600 -0.142 0.000 0.995 10 E CA 0.289 56.647 56.400 -0.070 0.000 0.836 10 E CB 0.084 29.744 29.700 -0.066 0.000 0.763 10 E HN 0.176 nan 8.360 nan 0.000 0.491 11 R N 0.404 120.702 120.500 -0.336 0.000 2.328 11 R HA -0.096 4.244 4.340 -0.000 0.000 0.207 11 R C 0.595 176.499 176.300 -0.661 0.000 1.056 11 R CA 0.986 56.752 56.100 -0.557 0.000 1.016 11 R CB -0.007 29.830 30.300 -0.772 0.000 0.872 11 R HN 0.108 nan 8.270 nan 0.000 0.471 12 F N -0.222 119.760 119.950 0.053 0.000 2.775 12 F HA 0.314 4.841 4.527 -0.000 0.000 0.313 12 F C -0.325 175.529 175.800 0.091 0.000 1.121 12 F CA -0.904 57.135 58.000 0.066 0.000 1.206 12 F CB 1.181 40.211 39.000 0.050 0.000 1.052 12 F HN -0.169 nan 8.300 nan 0.000 0.524 13 T N -0.929 113.735 114.554 0.183 0.000 2.885 13 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 13 T C -1.718 173.095 174.700 0.187 0.000 1.019 13 T CA -0.681 61.522 62.100 0.171 0.000 1.010 13 T CB 2.379 71.302 68.868 0.091 0.000 1.022 13 T HN 0.071 nan 8.240 nan 0.000 0.466 14 Y N 0.790 121.101 120.300 0.018 0.000 2.441 14 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 14 Y C -0.901 174.891 175.900 -0.180 0.000 1.061 14 Y CA -1.046 56.949 58.100 -0.175 0.000 1.032 14 Y CB 1.762 39.965 38.460 -0.428 0.000 1.266 14 Y HN 0.615 nan 8.280 nan 0.000 0.441 15 D N 4.676 124.734 120.400 -0.569 0.000 2.600 15 D HA 0.010 4.650 4.640 -0.000 0.000 0.226 15 D C 0.388 176.574 176.300 -0.189 0.000 1.119 15 D CA 0.646 54.478 54.000 -0.281 0.000 1.051 15 D CB -0.209 40.420 40.800 -0.285 0.000 1.106 15 D HN 0.675 nan 8.370 nan 0.000 0.491 16 Y N 0.570 120.974 120.300 0.173 0.000 2.293 16 Y HA -0.244 4.306 4.550 -0.000 0.000 0.291 16 Y C 1.931 177.918 175.900 0.145 0.000 1.137 16 Y CA 0.856 59.087 58.100 0.218 0.000 1.202 16 Y CB -0.301 38.288 38.460 0.215 0.000 0.990 16 Y HN 0.401 nan 8.280 nan 0.000 0.537 17 Y N 1.139 121.544 120.300 0.174 0.000 2.097 17 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 17 Y C 2.327 178.259 175.900 0.054 0.000 1.152 17 Y CA 1.603 59.760 58.100 0.096 0.000 1.136 17 Y CB -0.190 38.307 38.460 0.062 0.000 0.975 17 Y HN -0.122 nan 8.280 nan 0.000 0.498 18 R N -0.141 120.354 120.500 -0.008 0.000 2.092 18 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 18 R C 2.213 178.443 176.300 -0.117 0.000 1.119 18 R CA 1.192 57.219 56.100 -0.123 0.000 0.970 18 R CB -1.157 29.125 30.300 -0.031 0.000 0.864 18 R HN 0.411 nan 8.270 nan 0.000 0.440 19 L N 1.479 122.675 121.223 -0.045 0.000 1.970 19 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 19 L C 2.425 179.293 176.870 -0.002 0.000 1.071 19 L CA 1.798 56.647 54.840 0.014 0.000 0.751 19 L CB -0.380 41.756 42.059 0.130 0.000 0.889 19 L HN 0.001 nan 8.230 nan 0.000 0.432 20 R N -1.249 119.253 120.500 0.005 0.000 2.139 20 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 20 R C 2.056 178.288 176.300 -0.114 0.000 1.145 20 R CA 1.484 57.566 56.100 -0.030 0.000 0.976 20 R CB -0.561 29.733 30.300 -0.010 0.000 0.866 20 R HN 0.336 nan 8.270 nan 0.000 0.449 21 V N 0.085 119.866 119.914 -0.221 0.000 2.283 21 V HA -0.180 3.940 4.120 -0.000 0.000 0.243 21 V C 2.266 178.290 176.094 -0.116 0.000 1.039 21 V CA 1.524 63.688 62.300 -0.226 0.000 1.016 21 V CB -0.237 31.381 31.823 -0.342 0.000 0.650 21 V HN 0.099 nan 8.190 nan 0.000 0.449 22 V N 0.906 120.765 119.914 -0.090 0.000 2.626 22 V HA -0.108 4.012 4.120 -0.000 0.000 0.252 22 V C 2.547 178.623 176.094 -0.030 0.000 1.067 22 V CA 1.860 64.130 62.300 -0.051 0.000 1.081 22 V CB -1.259 30.540 31.823 -0.040 0.000 0.686 22 V HN 0.610 nan 8.190 nan 0.000 0.468 23 G N 0.069 108.855 108.800 -0.024 0.000 2.433 23 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 23 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 23 G C 1.571 176.463 174.900 -0.013 0.000 1.186 23 G CA 0.883 45.978 45.100 -0.007 0.000 0.779 23 G HN 0.458 nan 8.290 nan 0.000 0.543 24 L N 0.055 121.264 121.223 -0.024 0.000 2.046 24 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 24 L C 2.850 179.708 176.870 -0.020 0.000 1.077 24 L CA 0.559 55.386 54.840 -0.021 0.000 0.747 24 L CB -0.377 41.665 42.059 -0.029 0.000 0.896 24 L HN 0.175 nan 8.230 nan 0.000 0.432 25 I N -0.806 119.748 120.570 -0.027 0.000 2.118 25 I HA -0.342 3.827 4.170 -0.000 0.000 0.241 25 I C 2.485 178.594 176.117 -0.014 0.000 1.070 25 I CA 1.437 62.724 61.300 -0.022 0.000 1.327 25 I CB -0.290 37.694 38.000 -0.027 0.000 1.034 25 I HN 0.004 nan 8.210 nan 0.000 0.405 26 V N 0.797 120.703 119.914 -0.013 0.000 2.287 26 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 26 V C 2.657 178.748 176.094 -0.005 0.000 1.053 26 V CA 2.040 64.336 62.300 -0.008 0.000 1.027 26 V CB -0.990 30.829 31.823 -0.005 0.000 0.646 26 V HN 0.541 nan 8.190 nan 0.000 0.447 27 A N -0.002 122.815 122.820 -0.005 0.000 1.892 27 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 27 A C 2.443 180.025 177.584 -0.003 0.000 1.188 27 A CA 2.464 54.499 52.037 -0.003 0.000 0.631 27 A CB -0.956 18.042 19.000 -0.003 0.000 0.822 27 A HN 0.621 nan 8.150 nan 0.000 0.447 28 A N -0.752 122.065 122.820 -0.005 0.000 1.940 28 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 28 A C 2.251 179.833 177.584 -0.004 0.000 1.176 28 A CA 1.963 53.997 52.037 -0.005 0.000 0.631 28 A CB -0.895 18.101 19.000 -0.006 0.000 0.814 28 A HN 0.433 nan 8.150 nan 0.000 0.446 29 V N 0.010 119.922 119.914 -0.004 0.000 2.283 29 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 29 V C 2.537 178.630 176.094 -0.002 0.000 1.039 29 V CA 1.786 64.084 62.300 -0.003 0.000 1.016 29 V CB -0.922 30.899 31.823 -0.004 0.000 0.650 29 V HN 0.566 nan 8.190 nan 0.000 0.449 30 L N -0.200 121.022 121.223 -0.002 0.000 2.021 30 L HA -0.321 4.019 4.340 -0.000 0.000 0.215 30 L C 2.779 179.648 176.870 -0.001 0.000 1.074 30 L CA 2.055 56.894 54.840 -0.001 0.000 0.760 30 L CB -0.831 41.228 42.059 -0.001 0.000 0.889 30 L HN 0.560 nan 8.230 nan 0.000 0.433 31 C N -0.471 118.828 119.300 -0.001 0.000 2.388 31 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 31 C C 2.810 177.800 174.990 -0.001 0.000 1.210 31 C CA 1.186 60.204 59.018 -0.001 0.000 1.743 31 C CB -0.597 27.142 27.740 -0.001 0.000 2.047 31 C HN 0.366 nan 8.230 nan 0.000 0.458 32 V N 1.926 121.839 119.914 -0.001 0.000 2.255 32 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 32 V C 2.431 178.524 176.094 -0.001 0.000 1.051 32 V CA 2.473 64.772 62.300 -0.001 0.000 1.018 32 V CB -0.650 31.172 31.823 -0.001 0.000 0.641 32 V HN 0.549 nan 8.190 nan 0.000 0.445 33 I N 0.784 121.354 120.570 -0.001 0.000 2.194 33 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 33 I C 2.679 178.796 176.117 -0.000 0.000 1.093 33 I CA 2.085 63.385 61.300 -0.001 0.000 1.355 33 I CB -1.874 36.126 38.000 -0.001 0.000 1.046 33 I HN 0.445 nan 8.210 nan 0.000 0.413 34 G N 2.189 110.989 108.800 -0.000 0.000 2.476 34 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 34 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 34 G C 1.601 176.501 174.900 -0.000 0.000 1.164 34 G CA 0.780 45.880 45.100 -0.000 0.000 0.768 34 G HN 0.210 nan 8.290 nan 0.000 0.560 35 I N 1.759 122.329 120.570 -0.000 0.000 2.099 35 I HA -0.163 4.007 4.170 -0.000 0.000 0.239 35 I C 2.872 178.989 176.117 -0.000 0.000 1.066 35 I CA 0.956 62.256 61.300 0.000 0.000 1.324 35 I CB -1.359 36.641 38.000 0.000 0.000 1.037 35 I HN 0.102 nan 8.210 nan 0.000 0.401 36 I N 0.889 121.459 120.570 -0.000 0.000 2.229 36 I HA -0.314 3.856 4.170 -0.000 0.000 0.250 36 I C 2.717 178.834 176.117 -0.000 0.000 1.096 36 I CA 1.882 63.182 61.300 -0.000 0.000 1.358 36 I CB -1.150 36.850 38.000 -0.000 0.000 1.047 36 I HN 0.245 nan 8.210 nan 0.000 0.422 37 I N -0.231 120.339 120.570 -0.000 0.000 2.277 37 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 37 I C 2.556 178.673 176.117 0.000 0.000 1.094 37 I CA 0.691 61.991 61.300 -0.000 0.000 1.393 37 I CB -0.266 37.734 38.000 -0.000 0.000 1.078 37 I HN 0.163 nan 8.210 nan 0.000 0.417 38 L N 1.017 122.240 121.223 0.000 0.000 1.971 38 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 38 L C 2.072 178.942 176.870 0.000 0.000 1.072 38 L CA 1.976 56.816 54.840 0.000 0.000 0.758 38 L CB -0.577 41.482 42.059 0.000 0.000 0.889 38 L HN 0.145 nan 8.230 nan 0.000 0.433 39 L N 0.252 121.475 121.223 0.000 0.000 2.711 39 L HA 0.048 4.388 4.340 -0.000 0.000 0.242 39 L C 1.090 177.960 176.870 0.000 0.000 1.153 39 L CA 0.171 55.011 54.840 0.000 0.000 0.898 39 L CB -0.676 41.383 42.059 0.000 0.000 1.044 39 L HN 0.369 nan 8.230 nan 0.000 0.437 40 A N 0.100 122.921 122.820 0.000 0.000 3.030 40 A HA 0.416 4.736 4.320 -0.000 0.000 0.273 40 A C 1.354 178.939 177.584 0.000 0.000 1.841 40 A CA 0.692 52.729 52.037 0.000 0.000 1.479 40 A CB -0.933 18.067 19.000 0.000 0.000 1.048 40 A HN 0.580 nan 8.150 nan 0.000 0.612 41 G N -0.171 108.629 108.800 0.000 0.000 2.316 41 G HA2 0.019 3.979 3.960 -0.000 0.000 0.203 41 G HA3 0.019 3.979 3.960 -0.000 0.000 0.203 41 G C 0.292 175.192 174.900 0.000 0.000 0.999 41 G CA 0.200 45.300 45.100 0.000 0.000 0.649 41 G HN 1.902 nan 8.290 nan 0.000 0.489 42 K N 0.000 120.400 120.400 0.000 0.000 0.000 42 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 42 K CA 0.000 56.287 56.287 0.000 0.000 0.000 42 K CB 0.000 32.500 32.500 0.000 0.000 0.000 42 K HN 0.000 nan 8.250 nan 0.000 0.000