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 2zfp_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 nan 4.460 nan 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 1.085 109.893 108.800 0.013 0.000 2.189 2 G HA2 -0.193 3.769 3.960 0.004 0.000 0.267 2 G HA3 -0.193 3.769 3.960 0.004 0.000 0.267 2 G C -0.331 174.582 174.900 0.020 0.000 0.975 2 G CA 0.733 45.840 45.100 0.013 0.000 0.644 2 G HN 1.434 nan 8.290 nan 0.000 0.537 3 L N 1.069 122.308 121.223 0.026 0.000 2.294 3 L HA 0.534 4.876 4.340 0.004 0.000 0.283 3 L C 0.750 177.652 176.870 0.053 0.000 1.015 3 L CA -0.929 53.934 54.840 0.038 0.000 0.831 3 L CB 1.269 43.346 42.059 0.030 0.000 1.217 3 L HN 0.083 nan 8.230 nan 0.000 0.420 4 R N 3.523 124.074 120.500 0.084 0.000 2.340 4 R HA 0.216 4.559 4.340 0.004 0.000 0.300 4 R C -1.664 174.698 176.300 0.102 0.000 1.069 4 R CA -1.622 54.547 56.100 0.115 0.000 0.984 4 R CB 0.589 31.007 30.300 0.196 0.000 1.003 4 R HN 0.280 nan 8.270 nan 0.000 0.459 5 P HA -0.210 nan 4.420 nan 0.000 0.216 5 P C 0.693 177.979 177.300 -0.023 0.000 1.157 5 P CA 1.221 64.333 63.100 0.019 0.000 0.880 5 P CB 0.227 31.934 31.700 0.011 0.000 0.791 6 L N -3.843 117.348 121.223 -0.053 0.000 2.592 6 L HA 0.202 4.545 4.340 0.004 0.000 0.227 6 L C 1.100 177.597 176.870 -0.621 0.000 1.127 6 L CA 0.979 55.641 54.840 -0.297 0.000 0.884 6 L CB -0.825 41.037 42.059 -0.329 0.000 1.065 6 L HN -0.089 nan 8.230 nan 0.000 0.457 7 F N -1.664 118.286 119.950 -0.000 0.000 1.948 7 F HA 0.142 4.669 4.527 -0.000 0.000 0.221 7 F C 2.071 177.871 175.800 -0.000 0.000 1.234 7 F CA -0.245 57.755 58.000 -0.000 0.000 1.301 7 F CB -0.179 38.822 39.000 -0.000 0.000 1.848 7 F HN -0.259 nan 8.300 nan 0.000 0.260 8 E N 1.011 121.335 120.200 0.206 0.000 2.058 8 E HA -0.165 4.188 4.350 0.004 0.000 0.194 8 E C 1.826 178.463 176.600 0.061 0.000 0.997 8 E CA 1.375 57.838 56.400 0.106 0.000 0.801 8 E CB -0.131 29.617 29.700 0.079 0.000 0.746 8 E HN 0.043 nan 8.360 nan 0.000 0.450 9 K N 0.498 120.926 120.400 0.047 0.000 2.209 9 K HA -0.096 4.226 4.320 0.004 0.000 0.204 9 K C 1.272 177.875 176.600 0.005 0.000 1.048 9 K CA 1.108 57.407 56.287 0.020 0.000 0.940 9 K CB -0.010 32.498 32.500 0.012 0.000 0.729 9 K HN 0.137 nan 8.250 nan 0.000 0.451 10 K N -0.069 120.329 120.400 -0.004 0.000 2.358 10 K HA 0.105 4.428 4.320 0.004 0.000 0.200 10 K C 0.277 176.875 176.600 -0.003 0.000 1.030 10 K CA 0.056 56.330 56.287 -0.021 0.000 1.097 10 K CB 0.621 33.082 32.500 -0.064 0.000 0.862 10 K HN -0.077 nan 8.250 nan 0.000 0.534 11 S N 1.081 116.795 115.700 0.023 0.000 3.641 11 S HA -0.142 4.330 4.470 0.004 0.000 0.346 11 S C -0.124 174.505 174.600 0.048 0.000 1.074 11 S CA 0.192 58.414 58.200 0.037 0.000 1.026 11 S CB -1.422 61.792 63.200 0.022 0.000 0.908 11 S HN 0.273 nan 8.310 nan 0.000 0.479 12 L N 1.546 122.810 121.223 0.070 0.000 2.343 12 L HA 0.581 4.924 4.340 0.004 0.000 0.275 12 L C 0.971 177.996 176.870 0.259 0.000 1.056 12 L CA -0.897 54.010 54.840 0.111 0.000 0.804 12 L CB 0.992 43.056 42.059 0.009 0.000 1.203 12 L HN 0.340 nan 8.230 nan 0.000 0.440 13 E N 1.452 121.790 120.200 0.229 0.000 2.601 13 E HA 0.608 4.960 4.350 0.004 0.000 0.250 13 E C -0.969 175.768 176.600 0.229 0.000 1.099 13 E CA -0.767 55.748 56.400 0.192 0.000 0.968 13 E CB 2.056 31.803 29.700 0.079 0.000 1.290 13 E HN 0.192 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494