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 1xy2_1_A DATA FIRST_RESID 2 DATA SEQUENCE YIQNCPLG 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 2 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 2 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 2 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 2 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 3 I N 3.290 123.962 120.570 0.170 0.000 2.436 3 I HA 0.073 4.240 4.170 -0.005 0.000 0.289 3 I C -0.325 175.838 176.117 0.077 0.000 1.083 3 I CA 0.481 61.834 61.300 0.089 0.000 1.372 3 I CB 0.199 38.238 38.000 0.065 0.000 1.408 3 I HN 0.686 nan 8.210 nan 0.000 0.516 4 Q N 4.021 123.855 119.800 0.057 0.000 2.503 4 Q HA -0.257 4.080 4.340 -0.005 0.000 0.267 4 Q C -0.699 175.335 176.000 0.055 0.000 1.030 4 Q CA 0.836 56.666 55.803 0.044 0.000 1.041 4 Q CB -2.093 26.663 28.738 0.030 0.000 1.406 4 Q HN 0.857 nan 8.270 nan 0.000 0.524 5 N N -0.192 118.561 118.700 0.089 0.000 2.666 5 N HA 0.178 4.915 4.740 -0.005 0.000 0.253 5 N C -1.921 173.669 175.510 0.133 0.000 1.621 5 N CA -0.184 52.930 53.050 0.107 0.000 0.785 5 N CB 0.454 39.014 38.487 0.120 0.000 1.332 5 N HN 0.274 nan 8.380 nan 0.000 0.514 6 C N 3.390 122.732 119.300 0.071 0.000 2.437 6 C HA 0.591 5.048 4.460 -0.005 0.000 0.307 6 C C -1.335 173.670 174.990 0.025 0.000 1.093 6 C CA -1.413 57.627 59.018 0.037 0.000 1.463 6 C CB 0.357 28.105 27.740 0.013 0.000 1.926 6 C HN 0.491 nan 8.230 nan 0.000 0.420 7 P HA 0.017 nan 4.420 nan 0.000 0.241 7 P C 1.307 178.612 177.300 0.009 0.000 1.191 7 P CA 0.756 63.867 63.100 0.020 0.000 0.771 7 P CB 0.248 31.963 31.700 0.024 0.000 0.929 8 L N -1.286 119.939 121.223 0.002 0.000 2.131 8 L HA 0.185 4.522 4.340 -0.005 0.000 0.206 8 L C 1.409 178.277 176.870 -0.003 0.000 1.087 8 L CA 1.123 55.961 54.840 -0.004 0.000 0.767 8 L CB -0.651 41.400 42.059 -0.013 0.000 0.917 8 L HN 0.130 nan 8.230 nan 0.000 0.441 9 G N 0.000 108.798 108.800 -0.003 0.000 5.446 9 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 9 G HN 0.000 nan 8.290 nan 0.000 0.925