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 3cc5_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVPRNQDWL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 2 V N 4.850 124.765 119.914 0.001 0.000 2.811 2 V HA 0.405 4.525 4.120 0.000 0.000 0.302 2 V C -1.664 174.430 176.094 0.000 0.000 1.063 2 V CA -1.066 61.235 62.300 0.002 0.000 1.088 2 V CB 0.778 32.603 31.823 0.004 0.000 0.982 2 V HN 0.739 nan 8.190 nan 0.000 0.485 3 P HA 0.368 nan 4.420 nan 0.000 0.276 3 P C -1.247 176.051 177.300 -0.003 0.000 1.244 3 P CA -0.520 62.578 63.100 -0.003 0.000 0.801 3 P CB 0.657 32.356 31.700 -0.003 0.000 1.006 4 R N 1.628 122.122 120.500 -0.009 0.000 2.338 4 R HA 0.358 4.698 4.340 0.000 0.000 0.317 4 R C 0.059 176.345 176.300 -0.022 0.000 0.968 4 R CA -0.745 55.348 56.100 -0.012 0.000 0.849 4 R CB 0.751 31.041 30.300 -0.018 0.000 1.128 4 R HN 0.430 nan 8.270 nan 0.000 0.448 5 N N 1.740 120.429 118.700 -0.019 0.000 2.444 5 N HA 0.002 4.743 4.740 0.000 0.000 0.255 5 N C 0.199 175.664 175.510 -0.075 0.000 1.255 5 N CA -0.085 52.947 53.050 -0.030 0.000 0.933 5 N CB 0.914 39.398 38.487 -0.004 0.000 1.143 5 N HN 0.552 nan 8.380 nan 0.000 0.453 6 Q N 0.062 119.806 119.800 -0.092 0.000 3.072 6 Q HA 0.081 4.421 4.340 0.000 0.000 0.231 6 Q C -0.567 175.287 176.000 -0.244 0.000 1.167 6 Q CA -0.240 55.476 55.803 -0.145 0.000 0.318 6 Q CB -0.001 28.674 28.738 -0.104 0.000 5.789 6 Q HN 0.559 nan 8.270 nan 0.000 0.322 7 D N 0.034 120.302 120.400 -0.220 0.000 2.423 7 D HA -0.041 4.599 4.640 0.000 0.000 0.238 7 D C -0.438 175.760 176.300 -0.170 0.000 1.142 7 D CA 0.065 53.892 54.000 -0.289 0.000 0.884 7 D CB 0.365 41.080 40.800 -0.143 0.000 1.199 7 D HN 0.165 nan 8.370 nan 0.000 0.438 8 W N 2.838 124.138 121.300 -0.000 0.000 2.079 8 W HA 0.126 4.786 4.660 -0.000 0.000 0.354 8 W C 0.805 177.324 176.519 -0.000 0.000 1.302 8 W CA -0.609 56.736 57.345 -0.000 0.000 1.281 8 W CB -0.230 29.230 29.460 -0.000 0.000 1.165 8 W HN 0.260 nan 8.180 nan 0.000 0.603 9 L N 0.000 121.372 121.223 0.248 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.921 54.840 0.136 0.000 0.813 9 L CB 0.000 42.114 42.059 0.092 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502