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 1e28_1_C DATA FIRST_RESID 1 DATA SEQUENCE TAFTIPSI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 A N 0.701 123.567 122.820 0.078 0.000 2.577 2 A HA 0.697 5.017 4.320 0.001 0.000 0.297 2 A C -1.753 175.934 177.584 0.172 0.000 1.060 2 A CA -0.595 51.503 52.037 0.101 0.000 0.697 2 A CB 0.834 19.871 19.000 0.062 0.000 1.281 2 A HN 0.576 nan 8.150 nan 0.000 0.402 3 F N 1.295 121.245 119.950 -0.000 0.000 2.379 3 F HA 0.602 5.129 4.527 -0.000 0.000 0.332 3 F C 0.740 176.540 175.800 -0.000 0.000 1.096 3 F CA -0.130 57.870 58.000 -0.000 0.000 1.105 3 F CB 1.815 40.815 39.000 -0.000 0.000 1.189 3 F HN 0.427 nan 8.300 nan 0.000 0.515 4 T N 6.936 121.030 114.554 -0.766 0.000 3.151 4 T HA 0.356 4.706 4.350 0.001 0.000 0.332 4 T C 0.609 174.860 174.700 -0.749 0.000 1.245 4 T CA -0.261 61.492 62.100 -0.579 0.000 1.019 4 T CB -0.721 67.883 68.868 -0.440 0.000 1.109 4 T HN 0.337 nan 8.240 nan 0.000 0.621 5 I N 5.387 125.737 120.570 -0.367 0.000 2.815 5 I HA 0.094 4.264 4.170 0.001 0.000 0.291 5 I C -1.091 174.952 176.117 -0.124 0.000 1.209 5 I CA -1.341 59.868 61.300 -0.151 0.000 1.431 5 I CB 0.621 38.634 38.000 0.023 0.000 1.351 5 I HN 0.352 nan 8.210 nan 0.000 0.585 6 P HA 0.184 nan 4.420 nan 0.000 0.284 6 P C -0.648 176.646 177.300 -0.009 0.000 1.258 6 P CA -0.510 62.571 63.100 -0.032 0.000 0.824 6 P CB 1.152 32.855 31.700 0.006 0.000 1.038 7 S N 2.432 118.124 115.700 -0.014 0.000 2.580 7 S HA 0.095 4.566 4.470 0.001 0.000 0.261 7 S C 0.970 175.572 174.600 0.004 0.000 1.366 7 S CA -0.680 57.516 58.200 -0.006 0.000 0.996 7 S CB 0.077 63.272 63.200 -0.009 0.000 0.902 7 S HN 0.495 nan 8.310 nan 0.000 0.566 8 I N 0.000 120.573 120.570 0.005 0.000 2.984 8 I HA 0.000 4.171 4.170 0.001 0.000 0.288 8 I CA 0.000 61.305 61.300 0.008 0.000 1.566 8 I CB 0.000 38.004 38.000 0.006 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494