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 1c4y_1_1 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 0.000 174.996 174.990 0.011 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 0.006 0.000 2.134 2 G N 1.664 110.471 108.800 0.011 0.000 2.205 2 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.269 2 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.269 2 G C -0.176 174.735 174.900 0.018 0.000 0.977 2 G CA 1.019 46.126 45.100 0.011 0.000 0.652 2 G HN 1.570 nan 8.290 nan 0.000 0.539 3 L N 0.741 121.979 121.223 0.025 0.000 2.255 3 L HA 0.525 4.865 4.340 -0.000 0.000 0.289 3 L C 0.875 177.777 176.870 0.052 0.000 1.046 3 L CA -0.814 54.048 54.840 0.037 0.000 0.816 3 L CB 1.026 43.104 42.059 0.032 0.000 1.197 3 L HN 0.022 nan 8.230 nan 0.000 0.427 4 R N 4.173 124.721 120.500 0.080 0.000 2.267 4 R HA 0.182 4.522 4.340 -0.000 0.000 0.319 4 R C -1.489 174.886 176.300 0.124 0.000 1.067 4 R CA -1.602 54.570 56.100 0.121 0.000 0.936 4 R CB 0.845 31.252 30.300 0.178 0.000 1.006 4 R HN 0.361 nan 8.270 nan 0.000 0.452 5 P HA -0.122 nan 4.420 nan 0.000 0.225 5 P C 0.627 177.926 177.300 -0.002 0.000 1.148 5 P CA 0.731 63.852 63.100 0.036 0.000 0.779 5 P CB 0.314 32.026 31.700 0.021 0.000 0.780 6 L N -3.386 117.837 121.223 0.000 0.000 2.585 6 L HA 0.273 4.613 4.340 -0.000 0.000 0.226 6 L C 1.358 177.912 176.870 -0.527 0.000 1.113 6 L CA 0.807 55.504 54.840 -0.240 0.000 0.876 6 L CB -0.748 41.172 42.059 -0.232 0.000 1.072 6 L HN -0.134 nan 8.230 nan 0.000 0.468 7 F N -1.230 118.720 119.950 -0.000 0.000 1.963 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.218 7 F C 1.981 177.781 175.800 -0.000 0.000 1.249 7 F CA -0.319 57.681 58.000 -0.000 0.000 1.294 7 F CB -0.192 38.808 39.000 -0.000 0.000 1.877 7 F HN -0.284 nan 8.300 nan 0.000 0.210 8 E N 0.835 121.187 120.200 0.253 0.000 2.284 8 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 8 E C 1.503 178.149 176.600 0.077 0.000 1.008 8 E CA 1.432 57.907 56.400 0.126 0.000 0.829 8 E CB -0.185 29.570 29.700 0.091 0.000 0.744 8 E HN 0.293 nan 8.360 nan 0.000 0.491 9 K N -0.324 120.117 120.400 0.068 0.000 2.284 9 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 9 K C 0.995 177.599 176.600 0.008 0.000 1.048 9 K CA 0.550 56.855 56.287 0.030 0.000 0.987 9 K CB 0.349 32.863 32.500 0.023 0.000 0.800 9 K HN -0.016 nan 8.250 nan 0.000 0.486 10 K N 0.315 120.710 120.400 -0.007 0.000 2.399 10 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 10 K C -0.071 176.524 176.600 -0.008 0.000 1.023 10 K CA -0.018 56.252 56.287 -0.027 0.000 1.127 10 K CB 0.937 33.395 32.500 -0.071 0.000 0.856 10 K HN -0.170 nan 8.250 nan 0.000 0.514 11 S N 1.009 116.720 115.700 0.018 0.000 3.682 11 S HA -0.130 4.340 4.470 -0.000 0.000 0.354 11 S C -0.311 174.317 174.600 0.046 0.000 1.034 11 S CA 0.272 58.492 58.200 0.034 0.000 1.084 11 S CB -1.069 62.143 63.200 0.019 0.000 0.903 11 S HN 0.276 nan 8.310 nan 0.000 0.470 12 L N 0.952 122.218 121.223 0.073 0.000 2.334 12 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 12 L C 0.722 177.762 176.870 0.283 0.000 1.013 12 L CA -0.515 54.393 54.840 0.113 0.000 0.816 12 L CB 1.297 43.346 42.059 -0.018 0.000 1.278 12 L HN 0.234 nan 8.230 nan 0.000 0.431 13 E N 1.437 121.790 120.200 0.254 0.000 2.469 13 E HA 0.861 5.211 4.350 -0.000 0.000 0.246 13 E C -0.732 176.021 176.600 0.256 0.000 0.969 13 E CA -0.607 55.918 56.400 0.210 0.000 0.881 13 E CB 1.940 31.693 29.700 0.088 0.000 1.320 13 E HN 0.413 nan 8.360 nan 0.000 0.421 14 I N 0.000 120.567 120.570 -0.005 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 -0.004 0.000 1.566 14 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494