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 1u76_1_B DATA FIRST_RESID 453 DATA SEQUENCE ANRQVSITGF FQ 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 453 A HA 0.000 nan 4.320 nan 0.000 0.244 453 A C 0.000 177.590 177.584 0.010 0.000 1.274 453 A CA 0.000 52.044 52.037 0.012 0.000 0.836 453 A CB 0.000 19.005 19.000 0.008 0.000 0.831 454 N N -0.411 118.296 118.700 0.011 0.000 2.297 454 N HA 0.097 4.837 4.740 0.000 0.000 0.311 454 N C -0.215 175.300 175.510 0.009 0.000 0.755 454 N CA -0.154 52.901 53.050 0.008 0.000 0.725 454 N CB 0.408 38.900 38.487 0.009 0.000 2.195 454 N HN 0.442 nan 8.380 nan 0.000 1.138 455 R N 1.615 122.123 120.500 0.013 0.000 2.561 455 R HA 0.248 4.588 4.340 0.000 0.000 0.297 455 R C -1.270 175.041 176.300 0.019 0.000 0.969 455 R CA -0.627 55.481 56.100 0.014 0.000 0.879 455 R CB 2.140 32.448 30.300 0.014 0.000 1.178 455 R HN 0.184 nan 8.270 nan 0.000 0.445 456 Q N 2.014 121.821 119.800 0.012 0.000 2.313 456 Q HA 0.184 4.524 4.340 0.000 0.000 0.266 456 Q C -0.922 175.093 176.000 0.025 0.000 0.989 456 Q CA 0.124 55.933 55.803 0.011 0.000 0.890 456 Q CB 1.076 29.814 28.738 -0.001 0.000 1.200 456 Q HN 0.384 nan 8.270 nan 0.000 0.396 457 V N 3.576 123.517 119.914 0.045 0.000 2.630 457 V HA 0.525 4.645 4.120 0.000 0.000 0.305 457 V C -0.331 175.800 176.094 0.061 0.000 1.046 457 V CA -0.519 61.836 62.300 0.091 0.000 0.934 457 V CB 1.912 33.874 31.823 0.233 0.000 1.003 457 V HN 0.993 nan 8.190 nan 0.000 0.451 458 S N 2.715 118.452 115.700 0.062 0.000 2.585 458 S HA 0.377 4.847 4.470 0.000 0.000 0.277 458 S C 0.869 175.486 174.600 0.027 0.000 1.241 458 S CA -0.677 57.533 58.200 0.016 0.000 1.041 458 S CB 1.057 64.259 63.200 0.003 0.000 0.987 458 S HN 0.545 nan 8.310 nan 0.000 0.512 459 I N 0.925 121.443 120.570 -0.085 0.000 2.530 459 I HA -0.143 4.027 4.170 0.000 0.000 0.257 459 I C 2.392 178.366 176.117 -0.239 0.000 1.179 459 I CA 1.401 62.559 61.300 -0.236 0.000 1.440 459 I CB -2.421 35.381 38.000 -0.329 0.000 1.087 459 I HN 0.877 nan 8.210 nan 0.000 0.440 460 T N -0.980 113.516 114.554 -0.097 0.000 2.788 460 T HA -0.084 4.266 4.350 0.000 0.000 0.268 460 T C 2.027 176.699 174.700 -0.048 0.000 1.044 460 T CA 1.219 63.282 62.100 -0.062 0.000 1.139 460 T CB -1.411 67.444 68.868 -0.022 0.000 0.867 460 T HN 0.475 nan 8.240 nan 0.000 0.454 461 G N -0.596 108.192 108.800 -0.021 0.000 2.679 461 G HA2 0.133 4.093 3.960 0.000 0.000 0.212 461 G HA3 0.133 4.093 3.960 0.000 0.000 0.212 461 G C 0.894 175.632 174.900 -0.269 0.000 1.137 461 G CA 0.032 45.063 45.100 -0.114 0.000 0.787 461 G HN 0.537 nan 8.290 nan 0.000 0.534 462 F N -0.305 119.513 119.950 -0.219 0.000 2.622 462 F HA 0.379 4.906 4.527 0.000 0.000 0.288 462 F C 0.124 175.955 175.800 0.050 0.000 1.120 462 F CA -0.476 57.430 58.000 -0.157 0.000 1.423 462 F CB 0.401 39.224 39.000 -0.295 0.000 1.127 462 F HN 0.107 nan 8.300 nan 0.000 0.588 463 F N -0.735 119.308 119.950 0.156 0.000 2.669 463 F HA 0.462 4.989 4.527 0.000 0.000 0.315 463 F C -1.009 174.828 175.800 0.061 0.000 1.109 463 F CA -1.695 56.355 58.000 0.084 0.000 1.028 463 F CB 0.385 39.435 39.000 0.084 0.000 1.287 463 F HN -0.241 nan 8.300 nan 0.000 0.452 464 Q N 0.000 119.946 119.800 0.243 0.000 2.315 464 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 464 Q CA 0.000 55.889 55.803 0.144 0.000 1.022 464 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 464 Q HN 0.000 nan 8.270 nan 0.000 0.481