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_I 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 1.412 124.232 122.820 -0.000 0.000 2.555 2 A HA 0.490 4.810 4.320 -0.000 0.000 0.233 2 A C 0.201 177.785 177.584 -0.000 0.000 1.060 2 A CA -0.029 52.008 52.037 -0.000 0.000 0.759 2 A CB -0.269 18.731 19.000 -0.000 0.000 0.995 2 A HN 1.772 9.922 8.150 -0.000 0.000 0.506 3 L N 0.840 122.063 121.223 -0.000 0.000 2.399 3 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 3 L C -0.051 176.819 176.870 -0.000 0.000 1.114 3 L CA 0.224 55.064 54.840 -0.000 0.000 0.804 3 L CB 1.105 43.164 42.059 -0.000 0.000 1.146 3 L HN 0.741 8.971 8.230 -0.000 0.000 0.451 4 Q N 2.787 122.587 119.800 -0.000 0.000 2.331 4 Q HA 0.440 4.780 4.340 -0.000 0.000 0.267 4 Q C -0.901 175.099 176.000 -0.000 0.000 1.006 4 Q CA -0.794 55.009 55.803 -0.000 0.000 0.818 4 Q CB 1.385 30.123 28.738 -0.000 0.000 1.276 4 Q HN 0.674 8.944 8.270 -0.000 0.000 0.450 5 N N 0.933 119.633 118.700 -0.000 0.000 2.371 5 N HA 0.220 4.960 4.740 -0.000 0.000 0.243 5 N C -0.255 175.255 175.510 -0.000 0.000 1.287 5 N CA -0.001 53.049 53.050 -0.000 0.000 0.911 5 N CB 0.380 38.867 38.487 -0.000 0.000 1.142 5 N HN 0.709 9.089 8.380 -0.000 0.000 0.451 6 A N 0.279 123.099 122.820 -0.000 0.000 2.429 6 A HA 0.379 4.699 4.320 -0.000 0.000 0.242 6 A C 1.283 178.867 177.584 -0.000 0.000 1.088 6 A CA 0.396 52.434 52.037 -0.000 0.000 0.784 6 A CB -0.378 18.622 19.000 -0.000 0.000 1.038 6 A HN 0.747 8.897 8.150 -0.000 0.000 0.501 7 A N 0.615 123.435 122.820 -0.000 0.000 2.015 7 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 7 A C 1.368 178.952 177.584 -0.000 0.000 1.163 7 A CA 1.311 53.348 52.037 -0.000 0.000 0.646 7 A CB -0.651 18.349 19.000 -0.000 0.000 0.806 7 A HN 0.739 8.889 8.150 -0.000 0.000 0.448 8 S N 0.649 116.349 115.700 -0.000 0.000 2.465 8 S HA 0.413 4.883 4.470 -0.000 0.000 0.280 8 S C 0.324 174.924 174.600 -0.000 0.000 1.232 8 S CA -0.035 58.165 58.200 -0.000 0.000 1.066 8 S CB -0.126 63.074 63.200 -0.000 0.000 0.929 8 S HN 0.490 8.800 8.310 -0.000 0.000 0.494 9 I N 0.731 121.301 120.570 -0.000 0.000 3.204 9 I HA 0.854 5.024 4.170 -0.000 0.000 0.313 9 I C 0.591 176.708 176.117 -0.000 0.000 1.082 9 I CA -1.417 59.883 61.300 -0.000 0.000 1.033 9 I CB 0.532 38.532 38.000 -0.000 0.000 1.304 9 I HN 0.524 8.734 8.210 -0.000 0.000 0.536 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