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_K 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 0.000 176.577 176.600 -0.038 0.000 1.382 473 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 473 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 474 D N 3.126 123.487 120.400 -0.065 0.000 2.371 474 D HA 0.144 4.784 4.640 -0.000 0.000 0.256 474 D C -0.649 175.490 176.300 -0.267 0.000 1.193 474 D CA 0.597 54.470 54.000 -0.213 0.000 0.881 474 D CB 0.591 41.207 40.800 -0.306 0.000 1.143 474 D HN 0.102 nan 8.370 nan 0.000 0.473 475 E N 1.901 121.927 120.200 -0.290 0.000 2.115 475 E HA 0.235 4.585 4.350 -0.000 0.000 0.282 475 E C -0.440 175.843 176.600 -0.528 0.000 0.987 475 E CA -0.532 55.691 56.400 -0.295 0.000 0.797 475 E CB 0.713 30.305 29.700 -0.181 0.000 1.086 475 E HN 0.259 nan 8.360 nan 0.000 0.397 476 F N 2.419 122.160 119.950 -0.349 0.000 2.394 476 F HA 0.301 4.828 4.527 0.000 0.000 0.340 476 F C -0.065 175.393 175.800 -0.570 0.000 1.105 476 F CA -0.330 57.498 58.000 -0.287 0.000 1.124 476 F CB 0.562 39.473 39.000 -0.147 0.000 1.145 476 F HN 0.394 nan 8.300 nan 0.000 0.505 477 Y N 0.633 121.023 120.300 0.149 0.000 2.549 477 Y HA 0.279 4.829 4.550 -0.000 0.000 0.339 477 Y C 0.014 175.970 175.900 0.094 0.000 1.053 477 Y CA -1.361 56.792 58.100 0.088 0.000 1.105 477 Y CB 0.885 39.370 38.460 0.041 0.000 1.258 477 Y HN 0.434 nan 8.280 nan 0.000 0.478 478 D N 1.694 122.212 120.400 0.197 0.000 2.487 478 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 478 D C -0.038 176.340 176.300 0.129 0.000 1.154 478 D CA 0.336 54.414 54.000 0.129 0.000 0.876 478 D CB 0.747 41.605 40.800 0.096 0.000 1.161 478 D HN 0.657 nan 8.370 nan 0.000 0.478 479 A N 3.032 125.913 122.820 0.102 0.000 2.445 479 A HA 0.233 4.553 4.320 -0.000 0.000 0.242 479 A C -0.059 177.560 177.584 0.058 0.000 1.075 479 A CA -0.298 51.787 52.037 0.081 0.000 0.777 479 A CB 0.280 19.320 19.000 0.068 0.000 1.013 479 A HN 0.407 nan 8.150 nan 0.000 0.493 480 L N 1.417 122.667 121.223 0.046 0.000 2.375 480 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 480 L C 1.090 177.976 176.870 0.025 0.000 1.058 480 L CA 0.196 55.055 54.840 0.032 0.000 0.803 480 L CB 1.424 43.496 42.059 0.023 0.000 1.212 480 L HN 0.951 nan 8.230 nan 0.000 0.451 481 S N 0.000 115.712 115.700 0.020 0.000 2.498 481 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 481 S CA 0.000 58.210 58.200 0.016 0.000 1.107 481 S CB 0.000 63.209 63.200 0.015 0.000 0.593 481 S HN 0.000 nan 8.310 nan 0.000 0.517