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 1svz_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQFSLW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.295 177.300 -0.009 0.000 1.155 1 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 2 Q N 0.278 120.075 119.800 -0.005 0.000 2.421 2 Q HA 0.219 4.558 4.340 -0.000 0.000 0.255 2 Q C -0.370 175.638 176.000 0.013 0.000 1.013 2 Q CA 0.133 55.950 55.803 0.023 0.000 0.895 2 Q CB 0.309 29.059 28.738 0.020 0.000 1.271 2 Q HN 0.491 nan 8.270 nan 0.000 0.460 3 F N 1.886 121.768 119.950 -0.112 0.000 2.546 3 F HA -0.101 4.427 4.527 0.001 0.000 0.388 3 F C 1.011 176.695 175.800 -0.192 0.000 1.051 3 F CA 0.494 58.376 58.000 -0.196 0.000 1.130 3 F CB 0.345 39.186 39.000 -0.266 0.000 1.044 3 F HN 0.442 nan 8.300 nan 0.000 0.553 4 S N 4.415 119.733 115.700 -0.636 0.000 2.554 4 S HA 0.172 4.642 4.470 -0.000 0.000 0.226 4 S C 1.321 175.594 174.600 -0.545 0.000 0.980 4 S CA -0.318 57.618 58.200 -0.439 0.000 0.939 4 S CB -0.206 62.816 63.200 -0.296 0.000 0.832 4 S HN 0.698 nan 8.310 nan 0.000 0.486 5 L N -0.135 120.452 121.223 -1.060 0.000 2.249 5 L HA 0.286 4.626 4.340 -0.000 0.000 0.207 5 L C 0.854 177.580 176.870 -0.240 0.000 1.090 5 L CA 0.351 54.746 54.840 -0.741 0.000 0.802 5 L CB -0.005 41.430 42.059 -1.041 0.000 0.947 5 L HN 0.418 nan 8.230 nan 0.000 0.453 6 W N 0.000 121.374 121.300 0.124 0.000 2.388 6 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 6 W CA 0.000 57.430 57.345 0.141 0.000 1.226 6 W CB 0.000 29.585 29.460 0.208 0.000 1.126 6 W HN 0.000 nan 8.180 nan 0.000 0.535