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 2vj0_1_P DATA FIRST_RESID 2 DATA SEQUENCE PKGWVTFE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.976 177.300 -0.540 0.000 1.155 2 P CA 0.000 62.637 63.100 -0.771 0.000 0.800 2 P CB 0.000 31.092 31.700 -1.014 0.000 0.726 3 K N 0.345 120.585 120.400 -0.267 0.000 2.397 3 K HA 0.504 4.821 4.320 -0.004 0.000 0.265 3 K C 1.252 177.803 176.600 -0.082 0.000 0.982 3 K CA 0.792 57.000 56.287 -0.131 0.000 0.931 3 K CB -0.567 nan 32.500 nan 0.000 0.943 3 K HN 1.651 nan 8.250 nan 0.000 0.501 4 G N -1.177 107.638 108.800 0.025 0.000 2.258 4 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.233 4 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.233 4 G C 0.017 175.091 174.900 0.290 0.000 1.006 4 G CA 0.246 45.423 45.100 0.128 0.000 0.620 4 G HN 0.761 nan 8.290 nan 0.000 0.511 5 W N 1.204 122.492 121.300 -0.019 0.000 2.316 5 W HA 0.683 5.342 4.660 -0.002 0.000 0.321 5 W C 0.724 177.194 176.519 -0.082 0.000 1.203 5 W CA -1.471 55.861 57.345 -0.023 0.000 1.214 5 W CB 0.638 30.104 29.460 0.010 0.000 1.169 5 W HN 0.113 nan 8.180 nan 0.000 0.561 6 V N 3.600 123.562 119.914 0.081 0.000 2.694 6 V HA 0.091 4.208 4.120 -0.004 0.000 0.306 6 V C 0.803 176.651 176.094 -0.409 0.000 1.054 6 V CA 0.336 62.537 62.300 -0.165 0.000 1.161 6 V CB -0.296 31.414 31.823 -0.189 0.000 0.916 6 V HN 0.619 nan 8.190 nan 0.000 0.490 7 T N 1.547 115.766 114.554 -0.559 0.000 2.938 7 T HA 0.698 5.046 4.350 -0.004 0.000 0.285 7 T C -0.394 173.704 174.700 -1.004 0.000 1.028 7 T CA -0.476 61.255 62.100 -0.615 0.000 1.005 7 T CB 1.554 70.312 68.868 -0.182 0.000 1.157 7 T HN 0.264 nan 8.240 nan 0.000 0.550 8 F N -0.804 119.178 119.950 0.053 0.000 2.815 8 F HA 0.440 4.966 4.527 -0.002 0.000 0.335 8 F C 0.509 176.326 175.800 0.029 0.000 1.179 8 F CA -0.931 57.090 58.000 0.036 0.000 1.204 8 F CB 0.182 39.203 39.000 0.034 0.000 1.050 8 F HN 0.435 nan 8.300 nan 0.000 0.510 9 E N 0.000 120.255 120.200 0.091 0.000 2.725 9 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 9 E CA 0.000 56.443 56.400 0.072 0.000 0.976 9 E CB 0.000 29.724 29.700 0.040 0.000 0.812 9 E HN 0.000 nan 8.360 nan 0.000 0.440