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_F DATA FIRST_RESID 453 DATA SEQUENCE ANRQVSITGF FQR 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 0.000 177.588 177.584 0.006 0.000 1.274 453 A CA 0.000 52.041 52.037 0.006 0.000 0.836 453 A CB 0.000 19.002 19.000 0.003 0.000 0.831 454 N N 0.668 119.372 118.700 0.006 0.000 2.572 454 N HA 0.040 4.780 4.740 -0.000 0.000 0.336 454 N C -0.537 174.976 175.510 0.006 0.000 0.585 454 N CA 0.586 53.639 53.050 0.005 0.000 1.330 454 N CB 0.252 38.744 38.487 0.007 0.000 1.836 454 N HN 0.567 nan 8.380 nan 0.000 1.694 455 R N 1.144 121.649 120.500 0.010 0.000 2.460 455 R HA 0.360 4.700 4.340 -0.000 0.000 0.303 455 R C -0.739 175.570 176.300 0.015 0.000 0.968 455 R CA -0.689 55.418 56.100 0.011 0.000 0.889 455 R CB 1.744 32.051 30.300 0.012 0.000 1.123 455 R HN 0.283 nan 8.270 nan 0.000 0.455 456 Q N 1.959 121.765 119.800 0.010 0.000 2.313 456 Q HA 0.190 4.530 4.340 -0.000 0.000 0.266 456 Q C -0.974 175.040 176.000 0.024 0.000 0.989 456 Q CA 0.028 55.836 55.803 0.008 0.000 0.890 456 Q CB 1.181 29.918 28.738 -0.002 0.000 1.200 456 Q HN 0.392 nan 8.270 nan 0.000 0.396 457 V N 3.432 123.371 119.914 0.042 0.000 2.630 457 V HA 0.543 4.663 4.120 -0.000 0.000 0.305 457 V C -0.364 175.773 176.094 0.070 0.000 1.046 457 V CA -0.568 61.786 62.300 0.089 0.000 0.934 457 V CB 1.921 33.872 31.823 0.214 0.000 1.003 457 V HN 0.982 nan 8.190 nan 0.000 0.451 458 S N 2.779 118.523 115.700 0.074 0.000 2.554 458 S HA 0.375 4.845 4.470 -0.000 0.000 0.278 458 S C 0.913 175.555 174.600 0.071 0.000 1.242 458 S CA -0.674 57.549 58.200 0.038 0.000 1.051 458 S CB 1.053 64.267 63.200 0.023 0.000 0.986 458 S HN 0.556 nan 8.310 nan 0.000 0.502 459 I N 1.076 121.622 120.570 -0.039 0.000 2.502 459 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 459 I C 2.416 178.507 176.117 -0.044 0.000 1.172 459 I CA 1.524 62.726 61.300 -0.164 0.000 1.430 459 I CB -2.438 35.354 38.000 -0.346 0.000 1.086 459 I HN 0.878 nan 8.210 nan 0.000 0.440 460 T N -0.886 113.687 114.554 0.032 0.000 2.759 460 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 460 T C 2.049 176.790 174.700 0.068 0.000 1.042 460 T CA 1.202 63.344 62.100 0.069 0.000 1.140 460 T CB -1.495 67.400 68.868 0.045 0.000 0.864 460 T HN 0.479 nan 8.240 nan 0.000 0.455 461 G N -0.587 108.236 108.800 0.039 0.000 2.586 461 G HA2 0.121 4.081 3.960 -0.000 0.000 0.215 461 G HA3 0.121 4.081 3.960 -0.000 0.000 0.215 461 G C 0.835 175.537 174.900 -0.330 0.000 1.128 461 G CA 0.245 45.268 45.100 -0.128 0.000 0.774 461 G HN 0.578 nan 8.290 nan 0.000 0.543 462 F N -1.285 118.656 119.950 -0.014 0.000 2.711 462 F HA 0.437 4.964 4.527 -0.000 0.000 0.296 462 F C 0.539 176.613 175.800 0.457 0.000 1.096 462 F CA -0.742 57.312 58.000 0.089 0.000 1.280 462 F CB 0.515 39.452 39.000 -0.107 0.000 1.060 462 F HN -0.083 nan 8.300 nan 0.000 0.608 463 F N 1.771 121.827 119.950 0.176 0.000 2.449 463 F HA 0.378 4.905 4.527 0.000 0.000 0.342 463 F C 0.202 176.035 175.800 0.055 0.000 1.127 463 F CA -1.392 56.667 58.000 0.098 0.000 0.975 463 F CB 1.072 40.124 39.000 0.087 0.000 1.146 463 F HN -0.325 nan 8.300 nan 0.000 0.444 464 Q N 2.885 122.805 119.800 0.200 0.000 2.354 464 Q HA 0.363 4.703 4.340 -0.000 0.000 0.244 464 Q C -0.158 175.897 176.000 0.091 0.000 0.969 464 Q CA -0.294 55.573 55.803 0.107 0.000 0.885 464 Q CB 1.799 30.573 28.738 0.060 0.000 1.241 464 Q HN 0.682 nan 8.270 nan 0.000 0.461 465 R N 0.000 120.539 120.500 0.065 0.000 0.000 465 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 465 R CA 0.000 56.131 56.100 0.052 0.000 0.000 465 R CB 0.000 30.328 30.300 0.046 0.000 0.000 465 R HN 0.000 nan 8.270 nan 0.000 0.000