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 1n3n_1_K DATA FIRST_RESID 1 DATA SEQUENCE SALQNAASIA 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 1 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 A N 2.165 124.985 122.820 -0.000 0.000 2.555 2 A HA 0.467 4.787 4.320 -0.000 0.000 0.233 2 A C 0.300 177.884 177.584 -0.000 0.000 1.060 2 A CA -0.033 52.004 52.037 -0.000 0.000 0.759 2 A CB -0.182 18.817 19.000 -0.000 0.000 0.995 2 A HN 1.781 9.931 8.150 -0.000 0.000 0.506 3 L N 0.957 122.180 121.223 -0.000 0.000 2.399 3 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 3 L C 0.107 176.977 176.870 -0.000 0.000 1.114 3 L CA 0.223 55.062 54.840 -0.000 0.000 0.804 3 L CB 0.964 43.023 42.059 -0.000 0.000 1.146 3 L HN 0.700 8.930 8.230 -0.000 0.000 0.451 4 Q N 3.297 123.097 119.800 -0.000 0.000 2.394 4 Q HA 0.307 4.647 4.340 -0.000 0.000 0.259 4 Q C -0.754 175.246 176.000 -0.000 0.000 1.021 4 Q CA -0.785 55.018 55.803 -0.000 0.000 0.805 4 Q CB 1.005 29.743 28.738 -0.000 0.000 1.226 4 Q HN 0.735 9.005 8.270 -0.000 0.000 0.476 5 N N 1.079 119.779 118.700 -0.000 0.000 2.239 5 N HA -0.004 4.736 4.740 -0.000 0.000 0.225 5 N C -0.201 175.309 175.510 -0.000 0.000 1.283 5 N CA 0.382 53.432 53.050 -0.000 0.000 0.868 5 N CB 0.407 38.894 38.487 -0.000 0.000 1.098 5 N HN 0.631 9.011 8.380 -0.000 0.000 0.436 6 A N 0.236 123.056 122.820 -0.000 0.000 2.332 6 A HA 0.515 4.835 4.320 -0.000 0.000 0.258 6 A C 1.307 178.891 177.584 -0.000 0.000 1.087 6 A CA 0.137 52.174 52.037 -0.000 0.000 0.802 6 A CB -0.179 18.821 19.000 -0.000 0.000 1.042 6 A HN 0.729 8.879 8.150 -0.000 0.000 0.489 7 A N 1.129 123.949 122.820 -0.000 0.000 1.917 7 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 7 A C 1.434 179.018 177.584 -0.000 0.000 1.182 7 A CA 1.849 53.886 52.037 -0.000 0.000 0.633 7 A CB -1.155 17.845 19.000 -0.000 0.000 0.819 7 A HN 1.031 9.181 8.150 -0.000 0.000 0.448 8 S N 0.330 116.030 115.700 -0.000 0.000 2.531 8 S HA 0.479 4.949 4.470 -0.000 0.000 0.279 8 S C 0.152 174.752 174.600 -0.000 0.000 1.305 8 S CA 0.017 58.217 58.200 -0.000 0.000 1.058 8 S CB 0.414 63.614 63.200 -0.000 0.000 0.899 8 S HN 0.571 8.881 8.310 -0.000 0.000 0.493 9 I N -0.683 119.887 120.570 -0.000 0.000 2.982 9 I HA 0.869 5.039 4.170 -0.000 0.000 0.312 9 I C 0.489 176.606 176.117 -0.000 0.000 1.041 9 I CA -1.676 59.624 61.300 -0.000 0.000 1.053 9 I CB 1.032 39.032 38.000 -0.000 0.000 1.248 9 I HN 0.630 8.840 8.210 -0.000 0.000 0.471 10 A N 0.000 122.820 122.820 -0.000 0.000 2.254 10 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 10 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 10 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 10 A HN 0.000 8.150 8.150 -0.000 0.000 0.486