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 1bbr_1_I DATA FIRST_RESID 309 DATA SEQUENCE DFLAEGGGVR 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 309 D HA 0.000 nan 4.640 nan 0.000 0.175 309 D C 0.000 176.373 176.300 0.121 0.000 2.045 309 D CA 0.000 54.055 54.000 0.092 0.000 0.868 309 D CB 0.000 40.837 40.800 0.062 0.000 0.688 310 F N 3.509 123.459 119.950 -0.000 0.000 2.069 310 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 310 F C 1.757 177.557 175.800 -0.000 0.000 1.113 310 F CA 1.397 59.397 58.000 -0.000 0.000 1.214 310 F CB 0.108 39.108 39.000 -0.000 0.000 0.978 310 F HN 0.432 nan 8.300 nan 0.000 0.474 311 L N 0.326 121.646 121.223 0.161 0.000 2.093 311 L HA -0.055 4.285 4.340 0.000 0.000 0.208 311 L C 2.588 179.440 176.870 -0.030 0.000 1.085 311 L CA 1.860 56.728 54.840 0.046 0.000 0.755 311 L CB -1.540 40.590 42.059 0.118 0.000 0.904 311 L HN 0.236 nan 8.230 nan 0.000 0.435 312 A N -1.336 121.480 122.820 -0.007 0.000 1.930 312 A HA -0.127 4.193 4.320 0.000 0.000 0.217 312 A C 2.006 179.561 177.584 -0.049 0.000 1.175 312 A CA 1.247 53.274 52.037 -0.018 0.000 0.627 312 A CB -0.311 18.691 19.000 0.003 0.000 0.815 312 A HN 0.411 nan 8.150 nan 0.000 0.443 313 E N -1.341 118.812 120.200 -0.079 0.000 2.489 313 E HA 0.169 4.519 4.350 0.000 0.000 0.193 313 E C 1.161 177.665 176.600 -0.160 0.000 1.057 313 E CA 0.699 57.037 56.400 -0.103 0.000 0.866 313 E CB 0.075 29.720 29.700 -0.091 0.000 0.916 313 E HN 0.792 nan 8.360 nan 0.000 0.500 314 G N 0.901 109.580 108.800 -0.202 0.000 2.163 314 G HA2 -0.209 3.751 3.960 0.000 0.000 0.213 314 G HA3 -0.209 3.751 3.960 0.000 0.000 0.213 314 G C 0.632 175.315 174.900 -0.362 0.000 0.991 314 G CA -0.143 44.829 45.100 -0.212 0.000 0.653 314 G HN 0.460 nan 8.290 nan 0.000 0.518 315 G N -0.058 108.304 108.800 -0.729 0.000 2.441 315 G HA2 0.618 4.578 3.960 0.000 0.000 0.243 315 G HA3 0.618 4.578 3.960 0.000 0.000 0.243 315 G C 0.425 174.957 174.900 -0.613 0.000 1.281 315 G CA 0.475 44.794 45.100 -1.301 0.000 0.854 315 G HN 1.409 nan 8.290 nan 0.000 0.560 316 G N 0.716 109.441 108.800 -0.127 0.000 2.805 316 G HA2 0.597 4.557 3.960 0.000 0.000 0.283 316 G HA3 0.597 4.557 3.960 0.000 0.000 0.283 316 G C -0.165 174.873 174.900 0.229 0.000 1.508 316 G CA -0.167 44.998 45.100 0.109 0.000 1.042 316 G HN 1.347 nan 8.290 nan 0.000 0.543 317 V N 1.235 121.318 119.914 0.282 0.000 2.843 317 V HA 0.571 4.691 4.120 0.000 0.000 0.305 317 V C 0.386 176.536 176.094 0.094 0.000 1.065 317 V CA -0.656 61.745 62.300 0.168 0.000 1.116 317 V CB 0.485 32.357 31.823 0.082 0.000 0.968 317 V HN 0.735 nan 8.190 nan 0.000 0.487 318 R N 0.000 120.539 120.500 0.066 0.000 2.786 318 R HA 0.000 4.340 4.340 0.000 0.000 0.208 318 R CA 0.000 56.126 56.100 0.043 0.000 0.921 318 R CB 0.000 30.323 30.300 0.039 0.000 0.687 318 R HN 0.000 nan 8.270 nan 0.000 0.535