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 3fth_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFLVHSS 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 0.000 175.625 175.510 0.192 0.000 1.280 1 N CA 0.000 53.113 53.050 0.105 0.000 0.885 1 N CB 0.000 38.521 38.487 0.056 0.000 1.341 2 F N 1.347 121.301 119.950 0.006 0.000 2.604 2 F HA 0.667 5.233 4.527 0.065 0.000 0.316 2 F C -1.915 173.892 175.800 0.011 0.000 1.136 2 F CA -0.609 57.395 58.000 0.008 0.000 0.989 2 F CB 1.278 40.282 39.000 0.008 0.000 1.258 2 F HN 0.367 nan 8.300 nan 0.000 0.451 3 L N 7.475 128.286 121.223 -0.687 0.000 2.410 3 L HA 0.800 5.085 4.340 -0.092 0.000 0.270 3 L C -1.899 174.615 176.870 -0.593 0.000 0.983 3 L CA -0.685 53.891 54.840 -0.440 0.000 0.822 3 L CB 1.895 43.821 42.059 -0.221 0.000 1.285 3 L HN 0.488 nan 8.230 nan 0.000 0.409 4 V N 4.341 124.071 119.914 -0.307 0.000 2.709 4 V HA 0.490 4.555 4.120 -0.092 0.000 0.308 4 V C -0.816 175.299 176.094 0.034 0.000 1.062 4 V CA -0.641 61.575 62.300 -0.142 0.000 0.901 4 V CB 2.062 33.865 31.823 -0.034 0.000 1.003 4 V HN 0.778 nan 8.190 nan 0.000 0.425 5 H N 3.109 122.139 119.070 -0.068 0.000 2.744 5 H HA 0.632 5.094 4.556 -0.157 0.000 0.339 5 H C -0.896 174.419 175.328 -0.022 0.000 1.004 5 H CA -0.319 55.707 56.048 -0.036 0.000 1.257 5 H CB 1.910 31.649 29.762 -0.038 0.000 1.552 5 H HN 0.742 nan 8.280 nan 0.000 0.522 6 S N 3.607 119.139 115.700 -0.280 0.000 2.513 6 S HA 0.680 5.094 4.470 -0.092 0.000 0.299 6 S C -0.553 173.827 174.600 -0.367 0.000 1.087 6 S CA -0.746 57.261 58.200 -0.321 0.000 1.012 6 S CB 2.184 65.311 63.200 -0.121 0.000 1.044 6 S HN 0.671 nan 8.310 nan 0.000 0.485 7 S N 0.000 115.507 115.700 -0.321 0.000 2.498 7 S HA 0.000 4.415 4.470 -0.092 0.000 0.327 7 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 7 S CB 0.000 63.097 63.200 -0.172 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517