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 2hwl_1_P DATA FIRST_RESID 413 DATA SEQUENCE PAETEXDSLX PEDD 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 413 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 413 P C 0.000 177.300 177.300 -0.000 0.000 1.155 413 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 413 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 414 A N 1.470 124.290 122.820 -0.000 0.000 2.605 414 A HA 0.697 5.017 4.320 -0.000 0.000 0.294 414 A C -1.076 176.508 177.584 -0.000 0.000 1.062 414 A CA -0.764 51.273 52.037 -0.000 0.000 0.682 414 A CB 1.697 20.697 19.000 -0.000 0.000 1.278 414 A HN 0.516 8.666 8.150 -0.000 0.000 0.410 415 E N -0.203 119.997 120.200 -0.000 0.000 2.243 415 E HA 0.563 4.913 4.350 -0.000 0.000 0.260 415 E C 0.166 176.766 176.600 -0.000 0.000 0.985 415 E CA -0.184 56.216 56.400 -0.000 0.000 0.858 415 E CB 1.434 31.134 29.700 -0.000 0.000 1.210 415 E HN 0.695 9.055 8.360 -0.000 0.000 0.411 416 T N -2.373 112.181 114.554 -0.000 0.000 3.243 416 T HA 0.228 4.578 4.350 -0.000 0.000 0.264 416 T C 0.096 174.796 174.700 -0.000 0.000 1.000 416 T CA -0.345 61.755 62.100 -0.000 0.000 0.901 416 T CB 0.035 68.903 68.868 -0.000 0.000 1.083 416 T HN 0.357 8.597 8.240 -0.000 0.000 0.559 420 S N 2.618 118.318 115.700 -0.000 0.000 2.580 420 S HA 0.664 5.134 4.470 -0.000 0.000 0.274 420 S C -0.174 174.426 174.600 -0.000 0.000 1.329 420 S CA -0.442 57.758 58.200 -0.000 0.000 1.036 420 S CB 0.369 63.569 63.200 -0.000 0.000 0.919 420 S HN 0.409 8.719 8.310 -0.000 0.000 0.515 424 E N 1.236 121.436 120.200 -0.000 0.000 2.414 424 E HA -0.043 4.307 4.350 -0.000 0.000 0.186 424 E C -1.008 175.592 176.600 -0.000 0.000 1.225 424 E CA -0.086 56.314 56.400 -0.000 0.000 0.429 424 E CB -0.139 29.561 29.700 -0.000 0.000 0.766 424 E HN 0.266 8.626 8.360 -0.000 0.000 0.433 425 D N 1.031 121.431 120.400 -0.000 0.000 1.976 425 D HA 0.024 4.664 4.640 -0.000 0.000 0.285 425 D C 0.184 176.484 176.300 -0.000 0.000 1.092 425 D CA 0.437 54.437 54.000 -0.000 0.000 0.993 425 D CB 0.250 41.050 40.800 -0.000 0.000 1.167 425 D HN 0.361 8.731 8.370 -0.000 0.000 0.454 426 D N 0.000 120.400 120.400 -0.000 0.000 6.856 426 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 426 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 426 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 426 D HN 0.000 8.370 8.370 -0.000 0.000 0.683