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 5cha_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPV 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.381 109.181 108.800 -0.000 0.000 2.153 2 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.252 2 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.252 2 G C -0.256 174.644 174.900 -0.000 0.000 0.994 2 G CA 0.433 45.533 45.100 -0.000 0.000 0.698 2 G HN 2.085 10.375 8.290 -0.000 0.000 0.521 3 V N 1.382 121.296 119.914 -0.000 0.000 2.443 3 V HA 0.375 4.495 4.120 -0.000 0.000 0.272 3 V C -1.490 174.604 176.094 -0.000 0.000 1.002 3 V CA -1.350 60.950 62.300 -0.000 0.000 0.840 3 V CB 1.415 33.238 31.823 -0.000 0.000 1.042 3 V HN 0.276 8.466 8.190 -0.000 0.000 0.446 4 P HA 0.406 4.826 4.420 -0.000 0.000 0.272 4 P C 0.932 178.232 177.300 -0.000 0.000 1.230 4 P CA -0.262 62.838 63.100 -0.000 0.000 0.788 4 P CB 1.129 32.829 31.700 -0.000 0.000 0.949 5 A N 1.478 124.298 122.820 -0.000 0.000 1.929 5 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 5 A C 0.992 178.576 177.584 -0.000 0.000 1.176 5 A CA 0.893 52.930 52.037 -0.000 0.000 0.628 5 A CB -0.722 18.278 19.000 -0.000 0.000 0.816 5 A HN 0.557 8.707 8.150 -0.000 0.000 0.444 6 I N 1.913 122.483 120.570 -0.000 0.000 2.328 6 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 6 I C -0.286 175.831 176.117 -0.000 0.000 1.012 6 I CA -0.814 60.486 61.300 -0.000 0.000 1.195 6 I CB 1.355 39.355 38.000 -0.000 0.000 1.350 6 I HN 0.344 8.554 8.210 -0.000 0.000 0.464 7 Q N 7.250 127.050 119.800 -0.000 0.000 2.289 7 Q HA 0.281 4.621 4.340 -0.000 0.000 0.273 7 Q C -2.477 173.523 176.000 -0.000 0.000 1.029 7 Q CA -1.617 54.186 55.803 -0.000 0.000 0.896 7 Q CB -0.360 28.378 28.738 -0.000 0.000 1.182 7 Q HN 0.305 8.575 8.270 -0.000 0.000 0.385 8 P HA 0.373 4.793 4.420 -0.000 0.000 0.265 8 P C -0.525 176.775 177.300 -0.000 0.000 1.187 8 P CA 0.250 63.350 63.100 -0.000 0.000 0.766 8 P CB 0.392 32.092 31.700 -0.000 0.000 0.820 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556