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 3otp_1_K DATA FIRST_RESID 28 DATA SEQUENCE WVSAAXXXXX XXXXXXXXXX XXXXXXGILQ I 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 28 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 28 W C 0.000 176.519 176.519 -0.000 0.000 1.175 28 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 28 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 29 V N 3.413 123.327 119.914 -0.000 0.000 2.637 29 V HA 0.496 4.617 4.120 -0.000 0.000 0.296 29 V C 0.504 176.598 176.094 -0.000 0.000 1.046 29 V CA 0.448 62.748 62.300 -0.000 0.000 1.066 29 V CB 0.518 32.341 31.823 -0.000 0.000 0.968 29 V HN 1.445 9.635 8.190 -0.000 0.000 0.483 30 S N 3.775 119.475 115.700 -0.000 0.000 2.546 30 S HA 0.840 5.310 4.470 -0.000 0.000 0.274 30 S C -0.400 174.200 174.600 -0.000 0.000 1.121 30 S CA -0.350 57.850 58.200 -0.000 0.000 0.887 30 S CB 1.794 64.993 63.200 -0.000 0.000 1.094 30 S HN 1.254 9.564 8.310 -0.000 0.000 0.474 31 A N 1.635 124.455 122.820 -0.000 0.000 2.448 31 A HA 0.725 5.045 4.320 -0.000 0.000 0.239 31 A C 0.737 178.321 177.584 -0.000 0.000 1.080 31 A CA 0.112 52.149 52.037 -0.000 0.000 0.779 31 A CB -0.454 18.546 19.000 -0.000 0.000 1.026 31 A HN 1.749 9.899 8.150 -0.000 0.000 0.499 55 I N 2.248 122.818 120.570 -0.000 0.000 2.337 55 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 55 I C 0.346 176.463 176.117 -0.000 0.000 1.046 55 I CA -0.308 60.992 61.300 -0.000 0.000 1.324 55 I CB 0.825 38.825 38.000 -0.000 0.000 1.409 55 I HN 0.168 8.378 8.210 -0.000 0.000 0.494 56 L N 6.041 127.264 121.223 -0.000 0.000 2.387 56 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 56 L C 0.038 176.908 176.870 -0.000 0.000 1.059 56 L CA -0.617 54.223 54.840 -0.000 0.000 0.801 56 L CB 1.228 43.287 42.059 -0.000 0.000 1.223 56 L HN 0.567 8.797 8.230 -0.000 0.000 0.456 57 Q N 1.613 121.413 119.800 -0.000 0.000 2.333 57 Q HA 0.550 4.890 4.340 -0.000 0.000 0.265 57 Q C -1.107 174.893 176.000 -0.000 0.000 0.989 57 Q CA -0.376 55.427 55.803 -0.000 0.000 0.842 57 Q CB 1.639 30.377 28.738 -0.000 0.000 1.262 57 Q HN 0.502 8.772 8.270 -0.000 0.000 0.451 58 I N 0.000 120.570 120.570 -0.000 0.000 2.984 58 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 58 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 58 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 58 I HN 0.000 8.210 8.210 -0.000 0.000 0.494