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 1bkv_1_B DATA FIRST_RESID 31 DATA SEQUENCE PXGPXGPXGI TGARGLAGPX GPXGPXGPXG 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 31 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 31 P C 0.000 177.300 177.300 -0.000 0.000 1.155 31 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 31 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 40 I N 1.410 121.980 120.570 -0.000 0.000 2.752 40 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 40 I C 1.372 177.489 176.117 -0.000 0.000 1.188 40 I CA 0.175 61.475 61.300 -0.000 0.000 1.427 40 I CB 0.427 38.427 38.000 -0.000 0.000 1.365 40 I HN 0.387 8.597 8.210 -0.000 0.000 0.585 41 T N 5.499 120.053 114.554 -0.000 0.000 2.940 41 T HA 0.234 4.584 4.350 -0.000 0.000 0.309 41 T C 0.832 175.532 174.700 -0.000 0.000 1.056 41 T CA -0.152 61.948 62.100 -0.000 0.000 1.137 41 T CB 0.607 69.475 68.868 -0.000 0.000 0.976 41 T HN 0.853 9.094 8.240 -0.000 0.000 0.547 42 G N 0.969 109.769 108.800 -0.000 0.000 2.664 42 G HA2 0.470 4.430 3.960 -0.000 0.000 0.242 42 G HA3 0.470 4.430 3.960 -0.000 0.000 0.242 42 G C 0.126 175.026 174.900 -0.000 0.000 1.225 42 G CA -0.483 44.617 45.100 -0.000 0.000 0.849 42 G HN 1.000 9.290 8.290 -0.000 0.000 0.581 43 A N 0.583 123.403 122.820 -0.000 0.000 2.332 43 A HA 0.556 4.876 4.320 -0.000 0.000 0.258 43 A C 0.962 178.546 177.584 -0.000 0.000 1.087 43 A CA -0.487 51.550 52.037 -0.000 0.000 0.802 43 A CB 0.334 19.334 19.000 -0.000 0.000 1.042 43 A HN 0.804 8.954 8.150 -0.000 0.000 0.489 44 R N 0.490 120.990 120.500 -0.000 0.000 2.679 44 R HA 0.278 4.618 4.340 -0.000 0.000 0.268 44 R C 0.819 177.119 176.300 -0.000 0.000 1.044 44 R CA 0.628 56.728 56.100 -0.000 0.000 1.105 44 R CB 0.277 30.577 30.300 -0.000 0.000 0.989 44 R HN 0.893 9.163 8.270 -0.000 0.000 0.447 45 G N 2.888 111.688 108.800 -0.000 0.000 2.606 45 G HA2 0.190 4.150 3.960 -0.000 0.000 0.252 45 G HA3 0.190 4.150 3.960 -0.000 0.000 0.252 45 G C -0.131 174.769 174.900 -0.000 0.000 1.206 45 G CA -0.753 44.347 45.100 -0.000 0.000 0.861 45 G HN 0.513 8.803 8.290 -0.000 0.000 0.561 46 L N 0.488 121.711 121.223 -0.000 0.000 2.483 46 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 46 L C 1.382 178.252 176.870 -0.000 0.000 1.220 46 L CA -0.391 54.449 54.840 -0.000 0.000 0.833 46 L CB 0.426 42.485 42.059 -0.000 0.000 1.102 46 L HN 0.634 8.864 8.230 -0.000 0.000 0.490 47 A N 1.699 124.519 122.820 -0.000 0.000 2.425 47 A HA 0.461 4.781 4.320 -0.000 0.000 0.242 47 A C 0.604 178.188 177.584 -0.000 0.000 1.077 47 A CA 0.164 52.202 52.037 -0.000 0.000 0.781 47 A CB 0.018 19.018 19.000 -0.000 0.000 1.020 47 A HN 0.802 8.952 8.150 -0.000 0.000 0.494 48 G N 0.851 109.651 108.800 -0.000 0.000 2.651 48 G HA2 0.482 4.442 3.960 -0.000 0.000 0.260 48 G HA3 0.482 4.442 3.960 -0.000 0.000 0.260 48 G C -1.777 173.123 174.900 -0.000 0.000 1.216 48 G CA -0.613 44.487 45.100 -0.000 0.000 0.913 48 G HN 0.726 9.016 8.290 -0.000 0.000 0.535 60 G N 0.000 108.800 108.800 -0.000 0.000 5.446 60 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 60 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 60 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 60 G HN 0.000 8.290 8.290 -0.000 0.000 0.925