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 3fr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFLVHS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.620 175.510 0.183 0.000 1.280 1 N CA 0.000 53.112 53.050 0.103 0.000 0.885 1 N CB 0.000 38.521 38.487 0.057 0.000 1.341 2 F N 1.336 121.290 119.950 0.007 0.000 2.561 2 F HA 0.757 5.244 4.527 -0.067 0.000 0.313 2 F C -1.712 174.096 175.800 0.013 0.000 1.126 2 F CA -0.662 57.343 58.000 0.009 0.000 0.918 2 F CB 1.260 40.265 39.000 0.009 0.000 1.199 2 F HN 0.432 nan 8.300 nan 0.000 0.444 3 L N 7.216 127.997 121.223 -0.736 0.000 2.436 3 L HA 0.872 5.181 4.340 -0.051 0.000 0.268 3 L C -2.005 174.442 176.870 -0.705 0.000 0.974 3 L CA -0.768 53.763 54.840 -0.516 0.000 0.826 3 L CB 1.947 43.865 42.059 -0.236 0.000 1.291 3 L HN 0.592 nan 8.230 nan 0.000 0.406 4 V N 4.366 124.032 119.914 -0.414 0.000 2.808 4 V HA 0.583 4.672 4.120 -0.051 0.000 0.308 4 V C -1.706 174.375 176.094 -0.020 0.000 1.099 4 V CA -0.228 61.933 62.300 -0.232 0.000 0.920 4 V CB 2.007 33.738 31.823 -0.154 0.000 1.014 4 V HN 0.896 nan 8.190 nan 0.000 0.425 5 H N 4.579 123.597 119.070 -0.087 0.000 2.771 5 H HA 0.790 5.356 4.556 0.017 0.000 0.361 5 H C -0.930 174.381 175.328 -0.028 0.000 1.108 5 H CA 0.337 56.356 56.048 -0.049 0.000 1.201 5 H CB 2.361 32.093 29.762 -0.051 0.000 1.681 5 H HN 0.900 nan 8.280 nan 0.000 0.534 6 S N 0.000 115.299 115.700 -0.669 0.000 2.498 6 S HA 0.000 4.440 4.470 -0.051 0.000 0.327 6 S CA 0.000 57.929 58.200 -0.452 0.000 1.107 6 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 6 S HN 0.000 nan 8.310 nan 0.000 0.517