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 2ggm_1_C DATA FIRST_RESID 847 DATA SEQUENCE NWKLLAKGLL IRERLKR 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 847 N HA 0.000 nan 4.740 nan 0.000 0.220 847 N C 0.000 175.460 175.510 -0.083 0.000 1.280 847 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 847 N CB 0.000 38.498 38.487 0.019 0.000 1.341 848 W N 0.177 121.477 121.300 -0.000 0.000 2.335 848 W HA 0.040 4.700 4.660 -0.000 0.000 0.311 848 W C 2.368 178.887 176.519 -0.000 0.000 1.213 848 W CA 1.893 59.238 57.345 -0.000 0.000 1.274 848 W CB -0.181 29.279 29.460 -0.000 0.000 1.148 848 W HN 0.638 nan 8.180 nan 0.000 0.498 849 K N 0.525 121.073 120.400 0.246 0.000 2.032 849 K HA -0.216 4.104 4.320 0.000 0.000 0.209 849 K C 1.948 178.598 176.600 0.084 0.000 1.048 849 K CA 1.698 58.067 56.287 0.137 0.000 0.927 849 K CB -0.794 31.769 32.500 0.104 0.000 0.712 849 K HN 0.118 nan 8.250 nan 0.000 0.441 850 L N 0.440 121.696 121.223 0.055 0.000 2.017 850 L HA -0.118 4.222 4.340 0.000 0.000 0.208 850 L C 1.805 178.689 176.870 0.023 0.000 1.073 850 L CA 1.712 56.568 54.840 0.026 0.000 0.745 850 L CB -0.480 41.580 42.059 0.002 0.000 0.894 850 L HN 0.227 nan 8.230 nan 0.000 0.432 851 L N -0.267 120.967 121.223 0.018 0.000 2.046 851 L HA -0.177 4.163 4.340 0.000 0.000 0.208 851 L C 2.786 179.688 176.870 0.054 0.000 1.077 851 L CA 1.229 56.077 54.840 0.014 0.000 0.747 851 L CB -1.060 40.979 42.059 -0.032 0.000 0.896 851 L HN 0.478 nan 8.230 nan 0.000 0.432 852 A N 0.288 123.166 122.820 0.097 0.000 1.858 852 A HA -0.224 4.096 4.320 0.000 0.000 0.216 852 A C 2.319 179.938 177.584 0.058 0.000 1.190 852 A CA 1.730 53.824 52.037 0.094 0.000 0.617 852 A CB -0.402 18.668 19.000 0.115 0.000 0.827 852 A HN 0.265 nan 8.150 nan 0.000 0.443 853 K N -0.680 119.751 120.400 0.051 0.000 2.074 853 K HA -0.139 4.181 4.320 0.000 0.000 0.209 853 K C 2.100 178.715 176.600 0.026 0.000 1.048 853 K CA 1.247 57.555 56.287 0.034 0.000 0.926 853 K CB -0.582 31.936 32.500 0.030 0.000 0.713 853 K HN 0.488 nan 8.250 nan 0.000 0.444 854 G N 1.381 110.195 108.800 0.023 0.000 2.513 854 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 854 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 854 G C 1.451 176.360 174.900 0.016 0.000 1.160 854 G CA 0.974 46.083 45.100 0.015 0.000 0.767 854 G HN 0.134 nan 8.290 nan 0.000 0.571 855 L N -0.141 121.095 121.223 0.023 0.000 2.056 855 L HA 0.028 4.368 4.340 0.000 0.000 0.207 855 L C 2.960 179.842 176.870 0.021 0.000 1.078 855 L CA 0.454 55.308 54.840 0.023 0.000 0.749 855 L CB -0.407 41.672 42.059 0.033 0.000 0.901 855 L HN 0.192 nan 8.230 nan 0.000 0.433 856 L N -0.366 120.871 121.223 0.024 0.000 2.046 856 L HA -0.245 4.095 4.340 0.000 0.000 0.208 856 L C 2.488 179.366 176.870 0.014 0.000 1.077 856 L CA 1.438 56.290 54.840 0.019 0.000 0.747 856 L CB -0.396 41.675 42.059 0.021 0.000 0.896 856 L HN 0.258 nan 8.230 nan 0.000 0.432 857 I N -0.545 120.033 120.570 0.014 0.000 2.202 857 I HA -0.273 3.897 4.170 0.000 0.000 0.242 857 I C 2.777 178.900 176.117 0.009 0.000 1.091 857 I CA 1.021 62.327 61.300 0.010 0.000 1.368 857 I CB -0.346 37.660 38.000 0.009 0.000 1.058 857 I HN 0.220 nan 8.210 nan 0.000 0.410 858 R N 0.791 121.297 120.500 0.010 0.000 2.200 858 R HA -0.243 4.098 4.340 0.000 0.000 0.234 858 R C 2.000 178.305 176.300 0.008 0.000 1.127 858 R CA 1.683 57.788 56.100 0.008 0.000 0.989 858 R CB 0.039 30.343 30.300 0.007 0.000 0.869 858 R HN 0.285 nan 8.270 nan 0.000 0.459 859 E N 0.262 120.467 120.200 0.009 0.000 2.127 859 E HA -0.078 4.272 4.350 0.000 0.000 0.191 859 E C 1.845 178.449 176.600 0.008 0.000 0.964 859 E CA 0.652 57.057 56.400 0.009 0.000 0.832 859 E CB -0.059 29.647 29.700 0.011 0.000 0.790 859 E HN 0.274 nan 8.360 nan 0.000 0.465 860 R N 0.431 120.935 120.500 0.008 0.000 2.293 860 R HA -0.109 4.231 4.340 0.000 0.000 0.219 860 R C 0.899 177.202 176.300 0.005 0.000 1.091 860 R CA 0.925 57.029 56.100 0.007 0.000 1.004 860 R CB -0.100 30.204 30.300 0.007 0.000 0.865 860 R HN 0.202 nan 8.270 nan 0.000 0.469 861 L N 1.529 122.755 121.223 0.005 0.000 2.269 861 L HA 0.041 4.381 4.340 0.000 0.000 0.200 861 L C 2.451 179.323 176.870 0.004 0.000 1.069 861 L CA 1.809 56.651 54.840 0.004 0.000 0.804 861 L CB -0.678 41.384 42.059 0.004 0.000 0.987 861 L HN 0.218 nan 8.230 nan 0.000 0.468 862 K N -0.043 120.360 120.400 0.004 0.000 1.978 862 K HA -0.116 4.204 4.320 0.000 0.000 0.214 862 K C 0.776 177.379 176.600 0.004 0.000 1.049 862 K CA 0.813 57.103 56.287 0.004 0.000 0.939 862 K CB -0.288 32.215 32.500 0.004 0.000 0.721 862 K HN 0.057 nan 8.250 nan 0.000 0.441 863 R N 0.000 120.502 120.500 0.004 0.000 0.000 863 R HA 0.000 4.340 4.340 0.000 0.000 0.000 863 R CA 0.000 56.102 56.100 0.004 0.000 0.000 863 R CB 0.000 30.302 30.300 0.004 0.000 0.000 863 R HN 0.000 nan 8.270 nan 0.000 0.000