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_G 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 56.395 56.400 -0.008 0.000 0.976 473 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 474 D N 3.307 123.671 120.400 -0.059 0.000 2.401 474 D HA 0.123 4.763 4.640 -0.000 0.000 0.254 474 D C -0.570 175.581 176.300 -0.248 0.000 1.192 474 D CA 0.677 54.553 54.000 -0.208 0.000 0.885 474 D CB 0.543 41.170 40.800 -0.288 0.000 1.147 474 D HN 0.100 nan 8.370 nan 0.000 0.478 475 E N 1.864 121.889 120.200 -0.292 0.000 2.115 475 E HA 0.234 4.584 4.350 -0.000 0.000 0.282 475 E C -0.440 175.820 176.600 -0.566 0.000 0.987 475 E CA -0.560 55.658 56.400 -0.304 0.000 0.797 475 E CB 0.725 30.304 29.700 -0.202 0.000 1.086 475 E HN 0.259 nan 8.360 nan 0.000 0.397 476 F N 2.458 122.187 119.950 -0.368 0.000 2.410 476 F HA 0.285 4.812 4.527 0.000 0.000 0.348 476 F C -0.078 175.379 175.800 -0.571 0.000 1.106 476 F CA -0.307 57.507 58.000 -0.310 0.000 1.163 476 F CB 0.534 39.440 39.000 -0.157 0.000 1.129 476 F HN 0.393 nan 8.300 nan 0.000 0.516 477 Y N 0.884 121.276 120.300 0.153 0.000 2.509 477 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 477 Y C 0.069 176.026 175.900 0.095 0.000 1.038 477 Y CA -1.372 56.782 58.100 0.090 0.000 1.089 477 Y CB 0.896 39.380 38.460 0.040 0.000 1.241 477 Y HN 0.443 nan 8.280 nan 0.000 0.468 478 D N 1.851 122.371 120.400 0.200 0.000 2.531 478 D HA 0.145 4.785 4.640 -0.000 0.000 0.239 478 D C -0.008 176.371 176.300 0.132 0.000 1.144 478 D CA 0.374 54.452 54.000 0.130 0.000 0.869 478 D CB 0.746 41.605 40.800 0.099 0.000 1.160 478 D HN 0.663 nan 8.370 nan 0.000 0.484 479 A N 3.050 125.933 122.820 0.105 0.000 2.445 479 A HA 0.230 4.550 4.320 -0.000 0.000 0.242 479 A C -0.072 177.547 177.584 0.058 0.000 1.075 479 A CA -0.295 51.792 52.037 0.083 0.000 0.777 479 A CB 0.283 19.326 19.000 0.071 0.000 1.013 479 A HN 0.407 nan 8.150 nan 0.000 0.493 480 L N 1.511 122.762 121.223 0.046 0.000 2.375 480 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 480 L C 1.076 177.962 176.870 0.025 0.000 1.058 480 L CA 0.227 55.086 54.840 0.032 0.000 0.803 480 L CB 1.429 43.501 42.059 0.023 0.000 1.212 480 L HN 0.944 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