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 2h9t_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 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.062 109.871 108.800 0.015 0.000 2.186 2 G HA2 -0.234 3.726 3.960 0.000 0.000 0.266 2 G HA3 -0.234 3.726 3.960 0.000 0.000 0.266 2 G C -0.209 174.706 174.900 0.024 0.000 0.982 2 G CA 0.914 46.023 45.100 0.015 0.000 0.670 2 G HN 1.350 nan 8.290 nan 0.000 0.533 3 L N 0.828 122.068 121.223 0.030 0.000 2.264 3 L HA 0.443 4.784 4.340 0.000 0.000 0.287 3 L C 0.873 177.778 176.870 0.058 0.000 1.039 3 L CA -0.837 54.028 54.840 0.041 0.000 0.829 3 L CB 1.035 43.113 42.059 0.032 0.000 1.211 3 L HN 0.091 nan 8.230 nan 0.000 0.427 4 R N 4.152 124.708 120.500 0.094 0.000 2.267 4 R HA 0.162 4.503 4.340 0.000 0.000 0.319 4 R C -1.566 174.801 176.300 0.111 0.000 1.067 4 R CA -1.624 54.557 56.100 0.136 0.000 0.936 4 R CB 0.559 31.008 30.300 0.249 0.000 1.006 4 R HN 0.311 nan 8.270 nan 0.000 0.452 5 P HA -0.198 nan 4.420 nan 0.000 0.217 5 P C 0.664 177.938 177.300 -0.043 0.000 1.148 5 P CA 1.105 64.213 63.100 0.013 0.000 0.834 5 P CB 0.253 31.958 31.700 0.008 0.000 0.783 6 L N -3.917 117.260 121.223 -0.077 0.000 2.607 6 L HA 0.219 4.560 4.340 0.000 0.000 0.228 6 L C 1.204 177.625 176.870 -0.749 0.000 1.123 6 L CA 0.915 55.538 54.840 -0.362 0.000 0.890 6 L CB -0.765 41.052 42.059 -0.403 0.000 1.103 6 L HN -0.113 nan 8.230 nan 0.000 0.468 7 F N -1.501 118.449 119.950 -0.000 0.000 1.996 7 F HA 0.160 4.687 4.527 -0.000 0.000 0.222 7 F C 2.096 177.896 175.800 -0.000 0.000 1.203 7 F CA -0.261 57.739 58.000 -0.000 0.000 1.296 7 F CB -0.340 38.660 39.000 -0.000 0.000 1.782 7 F HN -0.258 nan 8.300 nan 0.000 0.334 8 E N 0.991 121.315 120.200 0.207 0.000 2.048 8 E HA -0.232 4.118 4.350 0.000 0.000 0.202 8 E C 1.846 178.481 176.600 0.058 0.000 1.021 8 E CA 1.728 58.191 56.400 0.106 0.000 0.825 8 E CB -0.237 29.514 29.700 0.085 0.000 0.756 8 E HN 0.005 nan 8.360 nan 0.000 0.454 9 K N 0.593 121.020 120.400 0.046 0.000 2.218 9 K HA -0.105 4.215 4.320 0.000 0.000 0.205 9 K C 0.980 177.578 176.600 -0.003 0.000 1.046 9 K CA 1.296 57.592 56.287 0.016 0.000 0.933 9 K CB 0.067 32.572 32.500 0.009 0.000 0.728 9 K HN 0.036 nan 8.250 nan 0.000 0.454 10 K N -0.281 120.108 120.400 -0.017 0.000 2.440 10 K HA 0.177 4.497 4.320 0.000 0.000 0.206 10 K C -0.260 176.331 176.600 -0.015 0.000 1.025 10 K CA 0.159 56.424 56.287 -0.037 0.000 1.135 10 K CB 0.608 33.053 32.500 -0.092 0.000 0.856 10 K HN -0.061 nan 8.250 nan 0.000 0.502 11 S N 1.007 116.715 115.700 0.013 0.000 3.419 11 S HA -0.180 4.291 4.470 0.000 0.000 0.350 11 S C 0.187 174.809 174.600 0.037 0.000 1.128 11 S CA 0.679 58.895 58.200 0.027 0.000 0.999 11 S CB -1.457 61.752 63.200 0.016 0.000 0.923 11 S HN 0.363 nan 8.310 nan 0.000 0.522 12 L N 0.964 122.213 121.223 0.045 0.000 2.343 12 L HA 0.502 4.842 4.340 0.000 0.000 0.275 12 L C 0.805 177.801 176.870 0.209 0.000 1.056 12 L CA -0.494 54.397 54.840 0.084 0.000 0.804 12 L CB 0.946 43.009 42.059 0.007 0.000 1.203 12 L HN 0.379 nan 8.230 nan 0.000 0.440 13 E N 3.085 123.400 120.200 0.190 0.000 2.961 13 E HA 0.624 4.974 4.350 0.000 0.000 0.254 13 E C -0.658 176.081 176.600 0.231 0.000 1.192 13 E CA -0.447 56.058 56.400 0.176 0.000 1.069 13 E CB 1.536 31.284 29.700 0.080 0.000 1.338 13 E HN 0.322 nan 8.360 nan 0.000 0.596 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494