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 1z9o_1_I DATA FIRST_RESID 473 DATA SEQUENCE EDEFYDALS 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 473 E HA 0.000 nan 4.350 nan 0.000 0.291 473 E C 0.000 176.578 176.600 -0.037 0.000 1.382 473 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 473 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 474 D N 3.377 123.743 120.400 -0.056 0.000 2.434 474 D HA 0.102 4.742 4.640 0.000 0.000 0.252 474 D C -0.574 175.579 176.300 -0.244 0.000 1.185 474 D CA 0.720 54.592 54.000 -0.212 0.000 0.886 474 D CB 0.468 41.092 40.800 -0.293 0.000 1.148 474 D HN 0.113 nan 8.370 nan 0.000 0.483 475 E N 1.961 121.984 120.200 -0.294 0.000 2.081 475 E HA 0.228 4.578 4.350 0.000 0.000 0.281 475 E C -0.402 175.874 176.600 -0.541 0.000 0.986 475 E CA -0.519 55.699 56.400 -0.304 0.000 0.796 475 E CB 0.644 30.212 29.700 -0.220 0.000 1.085 475 E HN 0.264 nan 8.360 nan 0.000 0.398 476 F N 2.319 122.071 119.950 -0.331 0.000 2.396 476 F HA 0.310 4.837 4.527 0.000 0.000 0.343 476 F C -0.065 175.438 175.800 -0.496 0.000 1.104 476 F CA -0.293 57.548 58.000 -0.265 0.000 1.161 476 F CB 0.603 39.523 39.000 -0.134 0.000 1.146 476 F HN 0.384 nan 8.300 nan 0.000 0.522 477 Y N 0.603 120.994 120.300 0.152 0.000 2.485 477 Y HA 0.264 4.814 4.550 0.000 0.000 0.345 477 Y C -0.130 175.826 175.900 0.093 0.000 0.998 477 Y CA -1.438 56.715 58.100 0.087 0.000 1.059 477 Y CB 1.030 39.513 38.460 0.038 0.000 1.234 477 Y HN 0.445 nan 8.280 nan 0.000 0.461 478 D N 1.963 122.487 120.400 0.206 0.000 2.531 478 D HA 0.146 4.786 4.640 0.000 0.000 0.239 478 D C 0.029 176.407 176.300 0.130 0.000 1.144 478 D CA 0.430 54.510 54.000 0.133 0.000 0.869 478 D CB 0.710 41.570 40.800 0.099 0.000 1.160 478 D HN 0.662 nan 8.370 nan 0.000 0.484 479 A N 3.052 125.935 122.820 0.104 0.000 2.445 479 A HA 0.264 4.584 4.320 0.000 0.000 0.242 479 A C -0.103 177.515 177.584 0.057 0.000 1.075 479 A CA -0.316 51.770 52.037 0.082 0.000 0.777 479 A CB 0.325 19.367 19.000 0.070 0.000 1.013 479 A HN 0.414 nan 8.150 nan 0.000 0.493 480 L N 1.242 122.491 121.223 0.044 0.000 2.352 480 L HA 0.555 4.895 4.340 0.000 0.000 0.269 480 L C 1.109 177.993 176.870 0.024 0.000 1.034 480 L CA 0.113 54.970 54.840 0.030 0.000 0.806 480 L CB 1.415 43.485 42.059 0.020 0.000 1.244 480 L HN 0.950 nan 8.230 nan 0.000 0.447 481 S N 0.000 115.711 115.700 0.019 0.000 2.498 481 S HA 0.000 4.470 4.470 0.000 0.000 0.327 481 S CA 0.000 58.209 58.200 0.015 0.000 1.107 481 S CB 0.000 63.209 63.200 0.014 0.000 0.593 481 S HN 0.000 nan 8.310 nan 0.000 0.517