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 2q0n_1_B DATA FIRST_RESID -5 DATA SEQUENCE RRRRRSWYFD G 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 -5 R HA 0.000 nan 4.340 nan 0.000 0.208 -5 R C 0.000 176.291 176.300 -0.015 0.000 0.893 -5 R CA 0.000 56.090 56.100 -0.018 0.000 0.921 -5 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 -4 R N 0.923 121.418 120.500 -0.009 0.000 3.758 -4 R HA -0.199 4.141 4.340 -0.001 0.000 0.299 -4 R C -0.694 175.603 176.300 -0.005 0.000 1.182 -4 R CA 1.165 57.262 56.100 -0.005 0.000 0.809 -4 R CB -1.605 28.692 30.300 -0.005 0.000 1.249 -4 R HN 0.170 nan 8.270 nan 0.000 0.497 -3 R N 0.609 121.103 120.500 -0.010 0.000 2.404 -3 R HA 0.295 4.635 4.340 -0.001 0.000 0.291 -3 R C 0.935 177.239 176.300 0.007 0.000 1.025 -3 R CA -0.528 55.565 56.100 -0.012 0.000 0.991 -3 R CB 0.748 31.026 30.300 -0.037 0.000 1.053 -3 R HN 0.171 nan 8.270 nan 0.000 0.479 -2 R N 1.029 121.538 120.500 0.015 0.000 2.472 -2 R HA 0.121 4.460 4.340 -0.001 0.000 0.279 -2 R C 0.397 176.727 176.300 0.050 0.000 0.953 -2 R CA -0.330 55.789 56.100 0.032 0.000 1.088 -2 R CB 0.541 30.857 30.300 0.027 0.000 1.197 -2 R HN 0.325 nan 8.270 nan 0.000 0.536 -1 R N 1.920 122.449 120.500 0.049 0.000 2.537 -1 R HA 0.087 4.427 4.340 -0.001 0.000 0.280 -1 R C -0.542 175.845 176.300 0.146 0.000 1.058 -1 R CA 0.186 56.338 56.100 0.086 0.000 1.057 -1 R CB 0.665 31.006 30.300 0.069 0.000 0.973 -1 R HN -0.020 nan 8.270 nan 0.000 0.438 0 S N 4.419 120.220 115.700 0.169 0.000 2.564 0 S HA 0.160 4.629 4.470 -0.001 0.000 0.278 0 S C -0.770 174.030 174.600 0.333 0.000 1.333 0 S CA -0.345 57.980 58.200 0.208 0.000 1.048 0 S CB 0.683 63.969 63.200 0.143 0.000 0.900 0 S HN 0.579 nan 8.310 nan 0.000 0.505 1 W N 2.541 123.869 121.300 0.046 0.000 3.138 1 W HA 0.357 5.017 4.660 -0.000 0.000 0.331 1 W C -2.136 174.395 176.519 0.019 0.000 1.166 1 W CA -0.902 56.404 57.345 -0.065 0.000 1.212 1 W CB 1.493 30.752 29.460 -0.334 0.000 1.399 1 W HN 0.705 nan 8.180 nan 0.000 0.514 2 Y N 5.204 125.095 120.300 -0.680 0.000 2.385 2 Y HA 0.234 4.784 4.550 -0.000 0.000 0.341 2 Y C -0.055 175.540 175.900 -0.507 0.000 0.965 2 Y CA 0.108 57.965 58.100 -0.406 0.000 1.180 2 Y CB 0.444 38.686 38.460 -0.364 0.000 1.139 2 Y HN 0.365 nan 8.280 nan 0.000 0.502 3 F N 1.714 121.487 119.950 -0.295 0.000 2.582 3 F HA 0.194 4.721 4.527 -0.001 0.000 0.290 3 F C 0.243 175.998 175.800 -0.074 0.000 1.115 3 F CA 0.443 58.425 58.000 -0.029 0.000 1.445 3 F CB 0.658 39.683 39.000 0.041 0.000 1.126 3 F HN 0.380 nan 8.300 nan 0.000 0.574 4 D N -1.856 118.481 120.400 -0.105 0.000 2.842 4 D HA 0.295 4.935 4.640 -0.001 0.000 0.248 4 D C -0.458 175.777 176.300 -0.108 0.000 1.140 4 D CA -0.083 53.915 54.000 -0.004 0.000 0.728 4 D CB 0.901 41.726 40.800 0.043 0.000 1.595 4 D HN 0.074 nan 8.370 nan 0.000 0.450 5 G N 0.000 108.874 108.800 0.124 0.000 0.000 5 G HA2 0.000 3.960 3.960 -0.001 0.000 0.000 5 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 5 G CA 0.000 45.192 45.100 0.153 0.000 0.000 5 G HN 0.000 nan 8.290 nan 0.000 0.000