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 1iht_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.008 0.000 2.134 2 G N 1.274 110.083 108.800 0.014 0.000 2.162 2 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 2 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 2 G C -0.358 174.555 174.900 0.022 0.000 0.976 2 G CA 0.632 45.741 45.100 0.014 0.000 0.655 2 G HN 1.382 nan 8.290 nan 0.000 0.533 3 L N 0.909 122.149 121.223 0.028 0.000 2.294 3 L HA 0.494 4.834 4.340 0.000 0.000 0.283 3 L C 0.826 177.729 176.870 0.054 0.000 1.015 3 L CA -0.909 53.954 54.840 0.039 0.000 0.831 3 L CB 1.248 43.325 42.059 0.030 0.000 1.217 3 L HN 0.078 nan 8.230 nan 0.000 0.420 4 R N 3.891 124.443 120.500 0.086 0.000 2.347 4 R HA 0.152 4.492 4.340 0.000 0.000 0.304 4 R C -1.582 174.780 176.300 0.103 0.000 1.072 4 R CA -1.552 54.623 56.100 0.123 0.000 0.980 4 R CB 0.688 31.127 30.300 0.232 0.000 0.986 4 R HN 0.305 nan 8.270 nan 0.000 0.448 5 P HA -0.198 nan 4.420 nan 0.000 0.216 5 P C 0.618 177.900 177.300 -0.031 0.000 1.154 5 P CA 1.458 64.567 63.100 0.016 0.000 0.865 5 P CB 0.209 31.915 31.700 0.010 0.000 0.789 6 L N -4.293 116.890 121.223 -0.066 0.000 2.592 6 L HA 0.119 4.459 4.340 0.000 0.000 0.227 6 L C 1.228 177.749 176.870 -0.583 0.000 1.127 6 L CA 0.394 55.044 54.840 -0.316 0.000 0.884 6 L CB -0.198 41.616 42.059 -0.408 0.000 1.065 6 L HN -0.027 nan 8.230 nan 0.000 0.457 7 F N -0.840 119.110 119.950 -0.000 0.000 2.009 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.228 7 F C 2.150 177.950 175.800 -0.000 0.000 1.168 7 F CA -0.228 57.772 58.000 -0.000 0.000 1.286 7 F CB -0.150 38.850 39.000 -0.000 0.000 1.725 7 F HN -0.289 nan 8.300 nan 0.000 0.418 8 E N 1.120 121.436 120.200 0.192 0.000 2.085 8 E HA -0.166 4.184 4.350 0.000 0.000 0.194 8 E C 1.711 178.344 176.600 0.057 0.000 0.994 8 E CA 1.483 57.943 56.400 0.100 0.000 0.801 8 E CB -0.249 29.497 29.700 0.076 0.000 0.743 8 E HN 0.244 nan 8.360 nan 0.000 0.453 9 K N 0.165 120.592 120.400 0.044 0.000 2.362 9 K HA -0.062 4.258 4.320 0.000 0.000 0.200 9 K C 1.324 177.925 176.600 0.001 0.000 1.046 9 K CA 0.851 57.149 56.287 0.018 0.000 0.952 9 K CB 0.073 32.581 32.500 0.012 0.000 0.753 9 K HN 0.007 nan 8.250 nan 0.000 0.466 10 K N -0.165 120.230 120.400 -0.008 0.000 2.358 10 K HA 0.088 4.408 4.320 0.000 0.000 0.200 10 K C 0.241 176.836 176.600 -0.008 0.000 1.030 10 K CA 0.000 56.272 56.287 -0.026 0.000 1.097 10 K CB 0.855 33.314 32.500 -0.069 0.000 0.862 10 K HN -0.108 nan 8.250 nan 0.000 0.534 11 S N 1.048 116.759 115.700 0.017 0.000 3.641 11 S HA -0.144 4.326 4.470 0.000 0.000 0.346 11 S C -0.200 174.424 174.600 0.040 0.000 1.074 11 S CA 0.259 58.477 58.200 0.030 0.000 1.026 11 S CB -1.307 61.904 63.200 0.017 0.000 0.908 11 S HN 0.249 nan 8.310 nan 0.000 0.479 12 L N 1.071 122.329 121.223 0.057 0.000 2.331 12 L HA 0.615 4.955 4.340 0.000 0.000 0.275 12 L C 0.783 177.787 176.870 0.223 0.000 1.022 12 L CA -0.808 54.084 54.840 0.086 0.000 0.812 12 L CB 1.434 43.487 42.059 -0.010 0.000 1.257 12 L HN 0.318 nan 8.230 nan 0.000 0.435 13 E N 0.548 120.870 120.200 0.204 0.000 2.601 13 E HA 0.380 4.730 4.350 0.000 0.000 0.250 13 E C -1.344 175.392 176.600 0.228 0.000 1.099 13 E CA -0.764 55.747 56.400 0.185 0.000 0.968 13 E CB 1.291 31.041 29.700 0.084 0.000 1.290 13 E HN 0.486 nan 8.360 nan 0.000 0.505 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683