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 2okz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVGGVV 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 1.653 121.567 119.914 -0.000 0.000 2.443 2 V HA 0.984 5.104 4.120 -0.000 0.000 0.293 2 V C 0.378 176.472 176.094 -0.000 0.000 1.021 2 V CA 0.707 63.007 62.300 -0.000 0.000 0.848 2 V CB 0.608 32.431 31.823 -0.000 0.000 0.998 2 V HN 1.386 9.576 8.190 -0.000 0.000 0.424 3 G N 3.081 111.881 108.800 -0.000 0.000 2.247 3 G HA2 0.580 4.540 3.960 -0.000 0.000 0.229 3 G HA3 0.580 4.540 3.960 -0.000 0.000 0.229 3 G C 0.062 174.962 174.900 -0.000 0.000 1.345 3 G CA 0.261 45.361 45.100 -0.000 0.000 1.100 3 G HN 1.895 10.185 8.290 -0.000 0.000 0.473 4 G N -2.271 106.529 108.800 -0.000 0.000 2.178 4 G HA2 0.422 4.382 3.960 -0.000 0.000 0.147 4 G HA3 0.422 4.382 3.960 -0.000 0.000 0.147 4 G C -0.976 173.924 174.900 -0.000 0.000 1.245 4 G CA 0.809 45.909 45.100 -0.000 0.000 1.275 4 G HN 1.862 10.152 8.290 -0.000 0.000 0.491 5 V N 1.359 121.273 119.914 -0.000 0.000 2.357 5 V HA 0.714 4.834 4.120 -0.000 0.000 0.284 5 V C 0.242 176.336 176.094 -0.000 0.000 1.018 5 V CA -0.388 61.912 62.300 -0.000 0.000 0.841 5 V CB 0.777 32.600 31.823 -0.000 0.000 0.991 5 V HN 0.867 9.057 8.190 -0.000 0.000 0.437 6 V N 0.000 119.914 119.914 -0.000 0.000 2.409 6 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 6 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 6 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 6 V HN 0.000 8.190 8.190 -0.000 0.000 0.556