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 1ywh_1_J DATA FIRST_RESID 501 DATA SEQUENCE KSDXFXXYLW SSK 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 501 K HA 0.000 nan 4.320 nan 0.000 0.191 501 K C 0.000 176.623 176.600 0.039 0.000 0.988 501 K CA 0.000 56.305 56.287 0.030 0.000 0.838 501 K CB 0.000 32.518 32.500 0.031 0.000 1.064 502 S N 1.689 117.415 115.700 0.044 0.000 2.862 502 S HA -0.123 4.347 4.470 0.000 0.000 0.856 502 S C -0.938 173.712 174.600 0.083 0.000 0.886 502 S CA 0.605 58.841 58.200 0.060 0.000 1.464 502 S CB -0.417 62.816 63.200 0.056 0.000 1.050 502 S HN 0.623 nan 8.310 nan 0.000 0.253 509 L N -0.324 120.768 121.223 -0.218 0.000 2.042 509 L HA -0.134 4.206 4.340 0.000 0.000 0.210 509 L C 1.395 178.010 176.870 -0.425 0.000 1.076 509 L CA 2.351 56.949 54.840 -0.404 0.000 0.749 509 L CB -0.468 41.312 42.059 -0.464 0.000 0.893 509 L HN 0.389 nan 8.230 nan 0.000 0.432 510 W N -1.799 119.459 121.300 -0.071 0.000 3.003 510 W HA 0.124 4.784 4.660 0.000 0.000 0.257 510 W C 2.232 178.701 176.519 -0.084 0.000 1.308 510 W CA 0.594 57.905 57.345 -0.056 0.000 1.529 510 W CB 0.175 29.616 29.460 -0.031 0.000 1.115 510 W HN 0.048 nan 8.180 nan 0.000 0.659 511 S N -1.261 114.448 115.700 0.015 0.000 2.727 511 S HA -0.003 4.467 4.470 0.000 0.000 0.249 511 S C 0.866 175.361 174.600 -0.176 0.000 1.079 511 S CA -0.058 58.097 58.200 -0.074 0.000 0.912 511 S CB -0.371 62.767 63.200 -0.104 0.000 0.861 511 S HN 0.034 nan 8.310 nan 0.000 0.484 512 S N 4.309 119.853 115.700 -0.260 0.000 2.544 512 S HA 0.153 4.623 4.470 0.000 0.000 0.290 512 S C 0.102 174.642 174.600 -0.101 0.000 1.276 512 S CA -0.443 57.611 58.200 -0.244 0.000 1.075 512 S CB -0.003 63.183 63.200 -0.024 0.000 0.849 512 S HN 0.396 nan 8.310 nan 0.000 0.494 513 K N 0.000 120.351 120.400 -0.081 0.000 0.000 513 K HA 0.000 4.320 4.320 0.000 0.000 0.000 513 K CA 0.000 56.261 56.287 -0.044 0.000 0.000 513 K CB 0.000 32.476 32.500 -0.041 0.000 0.000 513 K HN 0.000 nan 8.250 nan 0.000 0.000