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_J 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 -0.036 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 -0.006 0.000 0.812 474 D N 3.321 123.685 120.400 -0.060 0.000 2.401 474 D HA 0.123 4.763 4.640 0.000 0.000 0.254 474 D C -0.619 175.525 176.300 -0.260 0.000 1.192 474 D CA 0.639 54.510 54.000 -0.214 0.000 0.885 474 D CB 0.511 41.127 40.800 -0.307 0.000 1.147 474 D HN 0.109 nan 8.370 nan 0.000 0.478 475 E N 1.915 121.947 120.200 -0.279 0.000 2.130 475 E HA 0.245 4.595 4.350 0.000 0.000 0.284 475 E C -0.431 175.849 176.600 -0.532 0.000 1.018 475 E CA -0.486 55.737 56.400 -0.295 0.000 0.817 475 E CB 0.699 30.293 29.700 -0.178 0.000 1.078 475 E HN 0.259 nan 8.360 nan 0.000 0.396 476 F N 2.353 122.083 119.950 -0.367 0.000 2.404 476 F HA 0.332 4.859 4.527 -0.000 0.000 0.339 476 F C -0.165 175.288 175.800 -0.578 0.000 1.105 476 F CA -0.419 57.406 58.000 -0.291 0.000 1.087 476 F CB 0.669 39.579 39.000 -0.150 0.000 1.143 476 F HN 0.386 nan 8.300 nan 0.000 0.491 477 Y N 0.704 121.096 120.300 0.152 0.000 2.509 477 Y HA 0.274 4.824 4.550 0.000 0.000 0.341 477 Y C -0.032 175.924 175.900 0.094 0.000 1.038 477 Y CA -1.410 56.744 58.100 0.090 0.000 1.089 477 Y CB 0.938 39.422 38.460 0.041 0.000 1.241 477 Y HN 0.450 nan 8.280 nan 0.000 0.468 478 D N 1.818 122.335 120.400 0.195 0.000 2.586 478 D HA 0.122 4.762 4.640 0.000 0.000 0.234 478 D C 0.002 176.381 176.300 0.132 0.000 1.132 478 D CA 0.438 54.516 54.000 0.129 0.000 0.860 478 D CB 0.689 41.547 40.800 0.096 0.000 1.159 478 D HN 0.663 nan 8.370 nan 0.000 0.490 479 A N 3.038 125.920 122.820 0.103 0.000 2.462 479 A HA 0.241 4.561 4.320 0.000 0.000 0.243 479 A C -0.077 177.542 177.584 0.058 0.000 1.076 479 A CA -0.341 51.745 52.037 0.082 0.000 0.773 479 A CB 0.281 19.322 19.000 0.069 0.000 1.010 479 A HN 0.399 nan 8.150 nan 0.000 0.493 480 L N 1.655 122.906 121.223 0.047 0.000 2.360 480 L HA 0.550 4.890 4.340 0.000 0.000 0.271 480 L C 1.104 177.990 176.870 0.025 0.000 1.057 480 L CA 0.239 55.099 54.840 0.032 0.000 0.803 480 L CB 1.386 43.459 42.059 0.023 0.000 1.207 480 L HN 0.941 nan 8.230 nan 0.000 0.445 481 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