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 1c9l_1_D DATA FIRST_RESID 370 DATA SEQUENCE DTNLIEFE 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 370 D HA 0.000 nan 4.640 nan 0.000 0.175 370 D C 0.000 176.310 176.300 0.016 0.000 2.045 370 D CA 0.000 54.007 54.000 0.012 0.000 0.868 370 D CB 0.000 40.806 40.800 0.010 0.000 0.688 371 T N 1.528 116.092 114.554 0.017 0.000 2.847 371 T HA 0.402 4.752 4.350 -0.000 0.000 0.279 371 T C 0.105 174.822 174.700 0.028 0.000 0.984 371 T CA -0.259 61.853 62.100 0.021 0.000 0.988 371 T CB 0.709 69.587 68.868 0.016 0.000 1.040 371 T HN -0.110 nan 8.240 nan 0.000 0.528 372 N N 1.297 120.019 118.700 0.036 0.000 2.499 372 N HA 0.308 5.048 4.740 -0.000 0.000 0.281 372 N C 0.366 175.895 175.510 0.032 0.000 1.098 372 N CA -0.301 52.780 53.050 0.051 0.000 0.979 372 N CB 0.888 39.423 38.487 0.080 0.000 1.121 372 N HN 0.432 nan 8.380 nan 0.000 0.466 373 L N 1.668 122.909 121.223 0.030 0.000 2.640 373 L HA 0.420 4.760 4.340 -0.000 0.000 0.230 373 L C 0.294 177.147 176.870 -0.028 0.000 1.123 373 L CA 0.165 55.008 54.840 0.005 0.000 0.900 373 L CB 0.252 42.317 42.059 0.010 0.000 1.146 373 L HN 0.435 nan 8.230 nan 0.000 0.484 374 I N -0.169 120.375 120.570 -0.043 0.000 2.611 374 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 374 I C -1.019 174.968 176.117 -0.216 0.000 1.184 374 I CA -0.465 60.730 61.300 -0.174 0.000 1.054 374 I CB 1.799 39.627 38.000 -0.286 0.000 1.257 374 I HN -0.077 nan 8.210 nan 0.000 0.435 375 E N 6.643 126.729 120.200 -0.190 0.000 2.257 375 E HA 0.332 4.681 4.350 -0.000 0.000 0.278 375 E C -1.358 175.115 176.600 -0.213 0.000 1.049 375 E CA 0.128 56.468 56.400 -0.101 0.000 0.876 375 E CB 0.781 30.451 29.700 -0.051 0.000 1.035 375 E HN 0.324 nan 8.360 nan 0.000 0.419 376 F N 2.653 122.603 119.950 -0.000 0.000 2.399 376 F HA 0.131 4.659 4.527 -0.000 0.000 0.328 376 F C 1.386 177.186 175.800 -0.000 0.000 1.084 376 F CA -0.813 57.187 58.000 -0.000 0.000 1.053 376 F CB 0.748 39.748 39.000 -0.000 0.000 1.209 376 F HN 0.405 nan 8.300 nan 0.000 0.502 377 E N 0.000 120.324 120.200 0.206 0.000 2.725 377 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 377 E CA 0.000 56.469 56.400 0.115 0.000 0.976 377 E CB 0.000 29.760 29.700 0.100 0.000 0.812 377 E HN 0.000 nan 8.360 nan 0.000 0.440