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 1iid_1_O DATA FIRST_RESID 697 DATA SEQUENCE GLYASKLA 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 697 G HA2 0.000 nan 3.960 nan 0.000 0.244 697 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 697 G C 0.000 174.625 174.900 -0.458 0.000 0.946 697 G CA 0.000 44.906 45.100 -0.324 0.000 0.502 698 L N -2.064 118.798 121.223 -0.602 0.000 2.370 698 L HA 0.663 5.003 4.340 0.000 0.000 0.191 698 L C 1.357 177.948 176.870 -0.465 0.000 1.203 698 L CA 1.686 56.309 54.840 -0.363 0.000 0.825 698 L CB -0.419 41.518 42.059 -0.205 0.000 1.048 698 L HN 0.780 nan 8.230 nan 0.000 0.487 699 Y N -3.123 117.177 120.300 -0.000 0.000 1.911 699 Y HA -0.075 4.475 4.550 -0.000 0.000 0.463 699 Y C 1.675 177.575 175.900 -0.000 0.000 1.499 699 Y CA 0.493 58.593 58.100 -0.000 0.000 1.517 699 Y CB -1.914 36.546 38.460 -0.000 0.000 4.497 699 Y HN -0.011 nan 8.280 nan 0.000 0.323 700 A N 1.347 124.301 122.820 0.223 0.000 2.030 700 A HA -0.144 4.176 4.320 0.000 0.000 0.226 700 A C 1.405 179.032 177.584 0.072 0.000 1.282 700 A CA 3.909 56.017 52.037 0.118 0.000 0.691 700 A CB -1.205 17.843 19.000 0.079 0.000 0.829 700 A HN 1.825 nan 8.150 nan 0.000 0.497 701 S N -3.037 112.691 115.700 0.047 0.000 3.573 701 S HA -0.142 4.328 4.470 0.000 0.000 0.659 701 S C -0.153 174.460 174.600 0.021 0.000 2.275 701 S CA 1.695 59.909 58.200 0.023 0.000 2.423 701 S CB -0.441 62.774 63.200 0.025 0.000 0.325 701 S HN 1.052 nan 8.310 nan 0.000 1.663 702 K N -0.217 120.191 120.400 0.013 0.000 2.318 702 K HA 1.010 5.330 4.320 0.000 0.000 0.265 702 K C -0.348 176.257 176.600 0.009 0.000 1.055 702 K CA -0.040 56.253 56.287 0.011 0.000 0.896 702 K CB 1.255 33.760 32.500 0.008 0.000 1.479 702 K HN 1.730 nan 8.250 nan 0.000 0.449 703 L N -1.012 120.216 121.223 0.007 0.000 2.765 703 L HA 0.877 5.217 4.340 0.000 0.000 0.254 703 L C -1.532 175.341 176.870 0.005 0.000 0.939 703 L CA -0.277 54.566 54.840 0.006 0.000 0.949 703 L CB 0.714 42.777 42.059 0.007 0.000 1.521 703 L HN 0.931 nan 8.230 nan 0.000 0.434 704 A N 0.000 122.822 122.820 0.004 0.000 2.254 704 A HA 0.000 4.320 4.320 0.000 0.000 0.244 704 A CA 0.000 52.039 52.037 0.003 0.000 0.836 704 A CB 0.000 19.002 19.000 0.003 0.000 0.831 704 A HN 0.000 nan 8.150 nan 0.000 0.486