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 1cek_1_A DATA FIRST_RESID 7 DATA SEQUENCE TAISVLLAQA VFLLL 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 7 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 7 T C 0.000 174.700 174.700 -0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 8 A N -0.647 122.173 122.820 -0.000 0.000 2.172 8 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 8 A C 1.890 179.474 177.584 -0.000 0.000 1.154 8 A CA 1.882 53.919 52.037 -0.000 0.000 0.701 8 A CB -0.381 18.619 19.000 -0.000 0.000 0.789 8 A HN 0.287 8.437 8.150 -0.000 0.000 0.465 9 I N -4.312 116.258 120.570 -0.000 0.000 3.228 9 I HA 0.095 4.265 4.170 -0.000 0.000 0.279 9 I C 1.349 177.466 176.117 -0.000 0.000 1.221 9 I CA 1.213 62.513 61.300 -0.000 0.000 1.458 9 I CB -0.627 37.373 38.000 -0.000 0.000 1.105 9 I HN 0.016 8.163 8.210 -0.000 0.063 0.445 10 S N -0.189 115.511 115.700 -0.000 0.000 2.406 10 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 10 S C 2.008 176.608 174.600 -0.000 0.000 1.020 10 S CA 2.587 60.788 58.200 -0.000 0.000 0.965 10 S CB -0.591 62.609 63.200 -0.000 0.000 0.798 10 S HN -0.384 7.788 8.310 -0.000 0.139 0.488 11 V N -0.466 119.448 119.914 -0.000 0.000 2.407 11 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 11 V C 1.536 177.630 176.094 -0.000 0.000 1.055 11 V CA 2.961 65.261 62.300 -0.000 0.000 1.049 11 V CB -0.625 31.198 31.823 -0.000 0.000 0.662 11 V HN -0.659 7.521 8.190 -0.000 0.010 0.455 12 L N -3.031 118.192 121.223 -0.000 0.000 2.013 12 L HA -0.345 3.995 4.340 -0.000 0.000 0.212 12 L C 1.990 178.860 176.870 -0.000 0.000 1.073 12 L CA 2.819 57.659 54.840 -0.000 0.000 0.753 12 L CB -1.696 40.362 42.059 -0.000 0.000 0.890 12 L HN -0.459 7.766 8.230 -0.000 0.005 0.432 13 L N -5.177 116.046 121.223 -0.000 0.000 2.127 13 L HA -0.290 4.050 4.340 -0.000 0.000 0.211 13 L C 2.210 179.080 176.870 -0.000 0.000 1.089 13 L CA 2.820 57.660 54.840 -0.000 0.000 0.757 13 L CB -1.542 40.517 42.059 -0.000 0.000 0.899 13 L HN -0.323 7.907 8.230 -0.000 0.000 0.434 14 A N -4.258 118.562 122.820 -0.000 0.000 2.016 14 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 14 A C 2.320 179.904 177.584 -0.000 0.000 1.162 14 A CA 2.164 54.201 52.037 -0.000 0.000 0.662 14 A CB -0.230 18.770 19.000 -0.000 0.000 0.812 14 A HN -0.402 7.605 8.150 -0.000 0.143 0.450 15 Q N -0.541 119.259 119.800 -0.000 0.000 2.049 15 Q HA -0.157 4.183 4.340 -0.000 0.000 0.198 15 Q C 1.955 177.955 176.000 -0.000 0.000 0.971 15 Q CA 2.389 58.192 55.803 -0.000 0.000 0.833 15 Q CB -0.438 28.300 28.738 -0.000 0.000 0.896 15 Q HN 0.139 8.257 8.270 -0.000 0.153 0.434 16 A N -2.051 120.769 122.820 -0.000 0.000 2.168 16 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 16 A C 2.130 179.714 177.584 -0.000 0.000 1.152 16 A CA 2.144 54.181 52.037 -0.000 0.000 0.716 16 A CB -0.694 18.306 19.000 -0.000 0.000 0.794 16 A HN 0.358 8.508 8.150 -0.000 0.000 0.465 17 V N -2.064 117.850 119.914 -0.000 0.000 2.407 17 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 17 V C 1.310 177.404 176.094 -0.000 0.000 1.041 17 V CA 2.869 65.169 62.300 -0.000 0.000 1.040 17 V CB -0.494 31.328 31.823 -0.000 0.000 0.671 17 V HN -0.581 7.511 8.190 -0.000 0.098 0.455 18 F N -1.273 118.677 119.950 -0.000 0.000 2.102 18 F HA -0.375 4.152 4.527 -0.000 0.000 0.298 18 F C 1.684 177.484 175.800 -0.000 0.000 1.105 18 F CA 2.744 60.744 58.000 -0.000 0.000 1.239 18 F CB -0.707 38.293 39.000 -0.000 0.000 0.991 18 F HN -0.479 7.821 8.300 -0.000 0.000 0.474 19 L N -2.624 118.599 121.223 -0.000 0.000 2.079 19 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 19 L C 1.968 178.838 176.870 -0.000 0.000 1.081 19 L CA 1.988 56.828 54.840 -0.000 0.000 0.752 19 L CB -1.155 40.904 42.059 -0.000 0.000 0.896 19 L HN -0.337 7.893 8.230 -0.000 0.000 0.433 20 L N -4.588 116.635 121.223 -0.000 0.000 2.109 20 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 20 L C 0.683 177.553 176.870 -0.000 0.000 1.086 20 L CA 1.638 56.478 54.840 -0.000 0.000 0.760 20 L CB 0.356 42.415 42.059 -0.000 0.000 0.910 20 L HN -0.327 7.810 8.230 -0.000 0.094 0.437 21 L N 0.000 121.223 121.223 -0.000 0.000 0.000 21 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 21 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 21 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 21 L HN 0.000 8.030 8.230 -0.000 0.200 0.000