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 3jql_1_B DATA FIRST_RESID 1 DATA SEQUENCE KLVFFA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.643 176.600 0.072 0.000 0.988 1 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1 K CB 0.000 32.524 32.500 0.041 0.000 1.064 2 L N -0.566 120.707 121.223 0.084 0.000 5.459 2 L HA -0.376 3.950 4.340 -0.022 0.000 0.434 2 L C 0.804 177.785 176.870 0.186 0.000 0.928 2 L CA 1.305 56.219 54.840 0.125 0.000 1.385 2 L CB -1.961 40.167 42.059 0.116 0.000 1.435 2 L HN 0.501 nan 8.230 nan 0.000 0.641 3 V N -1.284 118.737 119.914 0.179 0.000 3.301 3 V HA -0.318 3.788 4.120 -0.022 0.000 0.170 3 V C 0.716 176.963 176.094 0.254 0.000 0.500 3 V CA 1.853 64.290 62.300 0.229 0.000 1.096 3 V CB -1.398 30.521 31.823 0.160 0.000 1.244 3 V HN 0.439 nan 8.190 nan 0.000 1.071 4 F N 1.179 121.184 119.950 0.093 0.000 2.753 4 F HA 0.387 4.914 4.527 -0.000 0.000 0.314 4 F C 1.322 177.082 175.800 -0.066 0.000 1.215 4 F CA -0.571 57.406 58.000 -0.038 0.000 1.243 4 F CB 0.122 39.098 39.000 -0.039 0.000 1.400 4 F HN 0.334 nan 8.300 nan 0.000 0.548 5 F N 0.502 120.492 119.950 0.067 0.000 2.171 5 F HA 0.232 4.745 4.527 -0.022 0.000 0.300 5 F C 0.902 176.740 175.800 0.064 0.000 1.090 5 F CA 0.639 58.673 58.000 0.058 0.000 1.293 5 F CB -0.934 38.074 39.000 0.013 0.000 1.013 5 F HN 0.056 nan 8.300 nan 0.000 0.486 6 A N 0.000 122.513 122.820 -0.512 0.000 2.254 6 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 6 A CA 0.000 51.889 52.037 -0.247 0.000 0.836 6 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486