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_A 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 0.000 175.621 175.510 0.184 0.000 1.280 1 N CA 0.000 53.111 53.050 0.102 0.000 0.885 1 N CB 0.000 38.521 38.487 0.057 0.000 1.341 2 F N 1.679 121.633 119.950 0.007 0.000 2.561 2 F HA 0.750 5.305 4.527 0.048 0.000 0.313 2 F C -1.798 174.009 175.800 0.012 0.000 1.126 2 F CA -0.876 57.129 58.000 0.009 0.000 0.918 2 F CB 1.169 40.174 39.000 0.008 0.000 1.199 2 F HN 0.402 nan 8.300 nan 0.000 0.444 3 L N 7.516 128.300 121.223 -0.733 0.000 2.385 3 L HA 0.890 5.237 4.340 0.012 0.000 0.273 3 L C -2.024 174.347 176.870 -0.832 0.000 0.990 3 L CA -0.770 53.718 54.840 -0.587 0.000 0.821 3 L CB 1.793 43.690 42.059 -0.269 0.000 1.279 3 L HN 0.538 nan 8.230 nan 0.000 0.412 4 V N 5.086 124.692 119.914 -0.514 0.000 2.841 4 V HA 0.591 4.718 4.120 0.012 0.000 0.310 4 V C -1.735 174.336 176.094 -0.037 0.000 1.090 4 V CA -0.246 61.897 62.300 -0.261 0.000 0.930 4 V CB 1.846 33.587 31.823 -0.137 0.000 1.014 4 V HN 1.003 nan 8.190 nan 0.000 0.425 5 H N 4.449 123.462 119.070 -0.096 0.000 2.759 5 H HA 0.717 5.251 4.556 -0.036 0.000 0.354 5 H C -1.154 174.156 175.328 -0.030 0.000 1.074 5 H CA 0.126 56.142 56.048 -0.053 0.000 1.226 5 H CB 2.196 31.926 29.762 -0.052 0.000 1.648 5 H HN 0.831 nan 8.280 nan 0.000 0.529 6 S N 3.463 118.825 115.700 -0.563 0.000 2.541 6 S HA 0.652 5.129 4.470 0.012 0.000 0.280 6 S C -0.844 173.444 174.600 -0.520 0.000 1.112 6 S CA -0.489 57.454 58.200 -0.429 0.000 0.925 6 S CB 2.168 65.262 63.200 -0.177 0.000 1.067 6 S HN 0.743 nan 8.310 nan 0.000 0.479 7 S N 0.000 115.499 115.700 -0.335 0.000 2.498 7 S HA 0.000 4.477 4.470 0.012 0.000 0.327 7 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 7 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517