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 1tp5_1_B DATA FIRST_RESID 420 DATA SEQUENCE KKETWV 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 420 K HA 0.000 nan 4.320 nan 0.000 0.191 420 K C 0.000 176.594 176.600 -0.011 0.000 0.988 420 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 420 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 421 K N 1.279 121.673 120.400 -0.011 0.000 2.258 421 K HA 0.275 4.595 4.320 0.000 0.000 0.264 421 K C -0.517 176.069 176.600 -0.023 0.000 1.007 421 K CA 0.083 56.364 56.287 -0.010 0.000 0.941 421 K CB 0.945 33.441 32.500 -0.006 0.000 0.966 421 K HN -0.068 nan 8.250 nan 0.000 0.480 422 E N 0.768 120.953 120.200 -0.024 0.000 2.278 422 E HA 0.233 4.583 4.350 0.000 0.000 0.272 422 E C -1.792 174.785 176.600 -0.039 0.000 0.890 422 E CA -0.420 55.947 56.400 -0.055 0.000 0.770 422 E CB 1.850 31.508 29.700 -0.071 0.000 1.212 422 E HN 0.396 nan 8.360 nan 0.000 0.415 423 T N 3.520 118.036 114.554 -0.062 0.000 2.848 423 T HA 0.329 4.679 4.350 0.000 0.000 0.285 423 T C -1.149 173.525 174.700 -0.044 0.000 0.995 423 T CA -0.453 61.647 62.100 -0.000 0.000 0.970 423 T CB 0.479 69.360 68.868 0.022 0.000 0.976 423 T HN 0.387 nan 8.240 nan 0.000 0.441 424 W N 3.775 125.075 121.300 -0.000 0.000 2.266 424 W HA 0.489 5.149 4.660 -0.000 0.000 0.317 424 W C 0.440 176.959 176.519 -0.000 0.000 1.310 424 W CA -0.181 57.164 57.345 -0.000 0.000 1.207 424 W CB 0.686 30.146 29.460 -0.000 0.000 1.199 424 W HN 0.571 nan 8.180 nan 0.000 0.544 425 V N 0.000 120.131 119.914 0.362 0.000 2.409 425 V HA 0.000 4.120 4.120 0.000 0.000 0.244 425 V CA 0.000 62.439 62.300 0.232 0.000 1.235 425 V CB 0.000 31.885 31.823 0.103 0.000 1.184 425 V HN 0.000 nan 8.190 nan 0.000 0.556