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 1hdt_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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.994 174.990 0.006 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.742 27.740 0.004 0.000 2.134 2 G N 0.554 109.357 108.800 0.005 0.000 2.228 2 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.270 2 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.270 2 G C -0.127 174.777 174.900 0.006 0.000 0.976 2 G CA 0.783 45.883 45.100 0.001 0.000 0.636 2 G HN 1.319 nan 8.290 nan 0.000 0.542 3 L N 1.134 122.367 121.223 0.016 0.000 2.259 3 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 3 L C 0.863 177.761 176.870 0.046 0.000 1.051 3 L CA -0.855 54.002 54.840 0.029 0.000 0.824 3 L CB 0.893 42.968 42.059 0.027 0.000 1.206 3 L HN 0.114 nan 8.230 nan 0.000 0.429 4 R N 4.277 124.818 120.500 0.069 0.000 2.438 4 R HA 0.128 4.468 4.340 -0.000 0.000 0.287 4 R C -1.573 174.806 176.300 0.132 0.000 1.077 4 R CA -1.174 54.997 56.100 0.118 0.000 1.034 4 R CB 0.486 30.899 30.300 0.189 0.000 0.993 4 R HN 0.291 nan 8.270 nan 0.000 0.459 5 P HA -0.097 nan 4.420 nan 0.000 0.219 5 P C 0.174 177.496 177.300 0.037 0.000 1.150 5 P CA 1.151 64.287 63.100 0.058 0.000 0.814 5 P CB 0.304 32.027 31.700 0.039 0.000 0.787 6 L N -3.408 117.848 121.223 0.054 0.000 2.685 6 L HA 0.228 4.568 4.340 -0.000 0.000 0.233 6 L C 0.624 177.229 176.870 -0.443 0.000 1.173 6 L CA 0.227 54.962 54.840 -0.174 0.000 0.961 6 L CB -0.269 41.625 42.059 -0.275 0.000 1.217 6 L HN -0.015 nan 8.230 nan 0.000 0.478 7 F N -1.454 118.496 119.950 -0.000 0.000 1.892 7 F HA 0.105 4.632 4.527 -0.000 0.000 0.225 7 F C 1.959 177.759 175.800 -0.000 0.000 1.263 7 F CA -0.391 57.609 58.000 -0.000 0.000 1.272 7 F CB -0.030 38.970 39.000 -0.000 0.000 1.967 7 F HN -0.309 nan 8.300 nan 0.000 0.150 8 E N 1.431 121.775 120.200 0.239 0.000 2.065 8 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 8 E C 1.718 178.364 176.600 0.078 0.000 1.016 8 E CA 1.948 58.418 56.400 0.116 0.000 0.818 8 E CB -0.190 29.558 29.700 0.079 0.000 0.749 8 E HN 0.199 nan 8.360 nan 0.000 0.453 9 K N 0.071 120.515 120.400 0.073 0.000 2.283 9 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 9 K C 0.732 177.346 176.600 0.024 0.000 1.048 9 K CA 0.842 57.154 56.287 0.041 0.000 0.948 9 K CB 0.110 32.631 32.500 0.035 0.000 0.742 9 K HN 0.061 nan 8.250 nan 0.000 0.458 10 K N 0.455 120.869 120.400 0.022 0.000 2.646 10 K HA 0.142 4.462 4.320 -0.000 0.000 0.206 10 K C -0.407 176.197 176.600 0.007 0.000 1.069 10 K CA -0.070 56.215 56.287 -0.004 0.000 1.067 10 K CB 0.951 33.426 32.500 -0.043 0.000 0.807 10 K HN -0.119 nan 8.250 nan 0.000 0.482 11 S N 0.947 116.667 115.700 0.033 0.000 3.462 11 S HA -0.187 4.283 4.470 -0.000 0.000 0.370 11 S C -0.071 174.562 174.600 0.056 0.000 1.028 11 S CA 0.661 58.888 58.200 0.044 0.000 1.119 11 S CB -1.296 61.920 63.200 0.026 0.000 0.906 11 S HN 0.302 nan 8.310 nan 0.000 0.471 12 L N 0.490 121.766 121.223 0.089 0.000 2.330 12 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 12 L C 0.664 177.705 176.870 0.286 0.000 1.013 12 L CA -0.418 54.492 54.840 0.116 0.000 0.816 12 L CB 1.023 43.074 42.059 -0.014 0.000 1.287 12 L HN 0.243 nan 8.230 nan 0.000 0.435 13 E N 0.336 120.684 120.200 0.247 0.000 3.029 13 E HA 0.636 4.986 4.350 -0.000 0.000 0.249 13 E C 0.193 176.973 176.600 0.301 0.000 1.089 13 E CA 0.083 56.613 56.400 0.217 0.000 1.089 13 E CB 1.713 31.474 29.700 0.101 0.000 1.428 13 E HN 0.644 nan 8.360 nan 0.000 0.555 14 G N 0.042 108.841 108.800 -0.001 0.000 4.276 14 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.178 14 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.178 14 G C 0.020 174.920 174.900 0.000 0.000 0.785 14 G CA -0.262 44.838 45.100 -0.001 0.000 0.853 14 G HN 0.411 nan 8.290 nan 0.000 0.428 15 R N 0.000 120.500 120.500 0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 0.001 0.000 0.921 15 R CB 0.000 30.300 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535