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 1gj5_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 2.772 111.580 108.800 0.013 0.000 2.205 2 G HA2 -0.286 3.681 3.960 0.010 0.000 0.269 2 G HA3 -0.286 3.680 3.960 0.008 0.000 0.269 2 G C -1.435 173.477 174.900 0.020 0.000 0.977 2 G CA 0.628 45.735 45.100 0.012 0.000 0.652 2 G HN 0.362 8.659 8.290 0.012 0.000 0.539 3 L N 1.099 122.338 121.223 0.027 0.000 2.276 3 L HA 0.095 4.459 4.340 0.041 0.000 0.286 3 L C -1.457 175.446 176.870 0.055 0.000 1.024 3 L CA -1.336 53.528 54.840 0.039 0.000 0.826 3 L CB 0.109 42.186 42.059 0.031 0.000 1.211 3 L HN -0.717 7.457 8.230 0.024 0.070 0.422 4 R N 4.388 124.940 120.500 0.087 0.000 2.401 4 R HA 0.062 4.460 4.340 0.096 0.000 0.299 4 R C -1.038 175.330 176.300 0.113 0.000 1.064 4 R CA -1.286 54.891 56.100 0.128 0.000 1.000 4 R CB -0.922 29.518 30.300 0.234 0.000 0.973 4 R HN 0.054 8.679 8.270 0.088 -0.301 0.438 5 P HA -0.202 4.228 4.420 0.017 0.000 0.216 5 P C -0.204 177.082 177.300 -0.024 0.000 1.154 5 P CA 2.570 65.683 63.100 0.022 0.000 0.865 5 P CB 0.039 31.747 31.700 0.013 0.000 0.789 6 L N -7.961 113.235 121.223 -0.045 0.000 2.591 6 L HA 0.035 4.223 4.340 -0.254 0.000 0.228 6 L C -0.455 176.068 176.870 -0.579 0.000 1.133 6 L CA 0.138 54.796 54.840 -0.303 0.000 0.880 6 L CB -0.323 41.510 42.059 -0.377 0.000 1.033 6 L HN -0.342 7.899 8.230 0.048 0.017 0.450 7 F N -2.895 117.055 119.950 -0.000 0.000 2.009 7 F HA -0.186 4.371 4.527 -0.000 -0.030 0.228 7 F C 0.994 176.794 175.800 -0.000 0.000 1.168 7 F CA 2.226 60.226 58.000 -0.000 0.000 1.286 7 F CB 0.633 39.633 39.000 -0.000 0.000 1.725 7 F HN -0.366 7.826 8.300 0.131 0.187 0.418 8 E N 0.387 120.716 120.200 0.216 0.000 2.070 8 E HA -0.354 4.057 4.350 0.101 0.000 0.197 8 E C 2.306 178.944 176.600 0.062 0.000 1.004 8 E CA 3.916 60.381 56.400 0.108 0.000 0.805 8 E CB -0.942 28.806 29.700 0.081 0.000 0.744 8 E HN 0.333 8.861 8.360 0.280 0.000 0.451 9 K N -1.809 118.622 120.400 0.052 0.000 2.360 9 K HA -0.188 4.145 4.320 0.022 0.000 0.201 9 K C 1.320 177.923 176.600 0.005 0.000 1.046 9 K CA 2.069 58.369 56.287 0.022 0.000 0.945 9 K CB -0.239 32.270 32.500 0.015 0.000 0.750 9 K HN -0.356 7.936 8.250 0.069 0.000 0.464 10 K N -3.527 116.872 120.400 -0.002 0.000 2.374 10 K HA 0.117 4.426 4.320 -0.018 0.000 0.202 10 K C -0.477 176.121 176.600 -0.003 0.000 1.040 10 K CA -0.727 55.547 56.287 -0.021 0.000 1.085 10 K CB 0.626 33.087 32.500 -0.064 0.000 0.873 10 K HN -0.452 7.634 8.250 0.009 0.170 0.539 11 S N -1.560 114.153 115.700 0.022 0.000 3.698 11 S HA -0.414 4.083 4.470 0.045 0.000 0.338 11 S C -1.090 173.537 174.600 0.044 0.000 1.089 11 S CA 1.382 59.603 58.200 0.034 0.000 0.991 11 S CB -1.323 61.889 63.200 0.019 0.000 0.909 11 S HN -0.139 7.978 8.310 0.031 0.211 0.485 12 L N -0.707 120.556 121.223 0.068 0.000 2.334 12 L HA 0.225 4.606 4.340 0.069 0.000 0.273 12 L C -0.881 176.135 176.870 0.244 0.000 1.013 12 L CA -0.800 54.096 54.840 0.093 0.000 0.816 12 L CB 1.692 43.739 42.059 -0.019 0.000 1.278 12 L HN 0.054 8.200 8.230 0.075 0.129 0.431 13 E N 1.070 121.403 120.200 0.222 0.000 2.819 13 E HA 0.061 4.515 4.350 0.174 0.000 0.241 13 E C 0.285 177.019 176.600 0.223 0.000 0.987 13 E CA -1.291 55.223 56.400 0.189 0.000 1.024 13 E CB 1.197 30.947 29.700 0.084 0.000 1.448 13 E HN 0.130 8.584 8.360 0.157 0.000 0.484 14 G N 0.108 108.907 108.800 -0.002 0.000 3.276 14 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.679 14 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.679 14 G C -0.524 174.377 174.900 0.001 0.000 0.911 14 G CA 0.173 45.273 45.100 -0.001 0.000 0.797 14 G HN 0.155 8.444 8.290 -0.002 0.000 0.503 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.003 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 8.270 8.270 0.001 0.000 0.535