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 1ma6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWYFRVYYRG IYYRRYR 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 K HA 0.000 4.532 4.320 0.353 0.000 0.191 1 K C 0.000 176.893 176.600 0.488 0.000 0.988 1 K CA 0.000 56.437 56.287 0.251 0.000 0.838 1 K CB 0.000 32.602 32.500 0.171 0.000 1.064 2 W N -0.259 121.070 121.300 0.050 0.000 2.233 2 W HA -0.178 4.628 4.660 0.243 0.000 0.321 2 W C -0.639 175.983 176.519 0.172 0.000 1.187 2 W CA 1.506 58.941 57.345 0.150 0.000 1.172 2 W CB -0.742 28.786 29.460 0.113 0.000 1.186 2 W HN -0.337 8.126 8.180 0.471 0.000 0.456 3 Y N -4.631 115.542 120.300 -0.212 0.000 3.310 3 Y HA 0.167 4.671 4.550 -0.077 0.000 0.309 3 Y C 0.243 176.020 175.900 -0.205 0.000 1.629 3 Y CA -2.129 55.795 58.100 -0.294 0.000 0.862 3 Y CB -0.882 37.289 38.460 -0.482 0.000 1.296 3 Y HN -0.676 6.683 8.280 -1.535 0.000 0.737 4 F N -1.285 118.475 119.950 -0.317 0.000 2.131 4 F HA -0.367 4.055 4.527 -0.175 0.000 0.295 4 F C 0.181 175.724 175.800 -0.427 0.000 1.046 4 F CA 2.117 59.936 58.000 -0.302 0.000 1.290 4 F CB -1.259 37.623 39.000 -0.196 0.000 1.042 4 F HN 0.056 8.586 8.300 0.382 0.000 0.498 5 R N -1.745 118.180 120.500 -0.958 0.000 2.090 5 R HA -0.065 3.733 4.340 -0.904 0.000 0.219 5 R C -0.007 175.963 176.300 -0.550 0.000 1.100 5 R CA -0.556 54.902 56.100 -1.069 0.000 0.991 5 R CB 0.161 29.461 30.300 -1.666 0.000 0.893 5 R HN -0.325 7.240 8.270 -1.107 0.041 0.443 6 V N 0.844 120.705 119.914 -0.089 0.000 5.882 6 V HA -0.283 3.980 4.120 0.449 0.126 0.179 6 V C -1.479 174.733 176.094 0.198 0.000 0.704 6 V CA 1.024 63.442 62.300 0.196 0.000 0.539 6 V CB -0.580 31.304 31.823 0.102 0.000 0.377 6 V HN -0.177 7.834 8.190 -0.185 0.068 0.413 7 Y N -0.597 119.831 120.300 0.214 0.000 2.890 7 Y HA 0.280 4.877 4.550 0.079 0.000 0.266 7 Y C -2.157 173.805 175.900 0.104 0.000 1.090 7 Y CA -2.021 56.143 58.100 0.108 0.000 1.258 7 Y CB -0.783 37.723 38.460 0.078 0.000 1.346 7 Y HN -0.187 8.437 8.280 0.574 0.000 0.578 8 Y N 2.353 122.798 120.300 0.242 0.000 3.062 8 Y HA 0.138 4.658 4.550 -0.050 0.000 0.137 8 Y C -1.775 174.096 175.900 -0.048 0.000 0.889 8 Y CA 0.594 58.683 58.100 -0.019 0.000 1.890 8 Y CB 1.259 39.620 38.460 -0.164 0.000 1.291 8 Y HN -0.637 7.871 8.280 0.380 0.000 0.281 9 R N -1.307 118.611 120.500 -0.970 0.000 1.067 9 R HA -0.120 3.967 4.340 -0.475 -0.033 0.430 9 R C -1.838 173.589 176.300 -1.454 0.000 1.313 9 R CA 0.018 55.598 56.100 -0.867 0.000 0.711 9 R CB -1.406 28.632 30.300 -0.437 0.000 2.623 9 R HN -0.177 7.690 8.270 -0.626 0.027 0.523 10 G N 1.300 109.746 108.800 -0.591 0.000 2.672 10 G HA2 -0.266 3.677 3.960 -0.028 0.000 0.197 10 G HA3 -0.266 3.591 3.960 -0.172 0.000 0.197 10 G C 0.037 175.102 174.900 0.275 0.000 0.995 10 G CA 0.309 45.336 45.100 -0.122 0.000 0.754 10 G HN 0.256 8.357 8.290 -0.315 0.000 0.505 11 I N -0.763 119.970 120.570 0.271 0.000 2.300 11 I HA -0.308 4.002 4.170 0.233 0.000 0.252 11 I C -0.260 176.082 176.117 0.375 0.000 1.119 11 I CA 2.028 63.465 61.300 0.230 0.000 1.384 11 I CB 0.087 38.060 38.000 -0.044 0.000 1.062 11 I HN -0.428 7.841 8.210 0.100 0.000 0.426 12 Y N -4.476 115.945 120.300 0.203 0.000 3.689 12 Y HA -0.294 4.347 4.550 0.153 0.000 0.221 12 Y C -0.247 175.815 175.900 0.271 0.000 1.247 12 Y CA 0.453 58.668 58.100 0.193 0.000 1.671 12 Y CB -1.898 36.645 38.460 0.139 0.000 1.521 12 Y HN -0.435 7.992 8.280 0.296 0.030 0.632 13 Y N -2.329 118.104 120.300 0.221 0.000 2.286 13 Y HA -0.152 4.557 4.550 0.264 0.000 0.293 13 Y C -0.128 175.845 175.900 0.122 0.000 1.124 13 Y CA 1.478 59.722 58.100 0.240 0.000 1.178 13 Y CB -0.233 38.456 38.460 0.381 0.000 1.010 13 Y HN -0.346 8.308 8.280 0.650 0.016 0.536 14 R N 0.042 120.000 120.500 -0.903 0.000 2.609 14 R HA 0.172 4.116 4.340 -0.660 0.000 0.326 14 R C -0.830 175.208 176.300 -0.437 0.000 1.090 14 R CA -0.383 55.222 56.100 -0.826 0.000 1.072 14 R CB -0.704 28.948 30.300 -1.081 0.000 1.330 14 R HN 0.036 7.938 8.270 -0.613 0.000 0.572 15 R N -1.186 119.016 120.500 -0.497 0.000 2.700 15 R HA 0.170 4.251 4.340 -0.432 0.000 0.377 15 R C -1.475 174.501 176.300 -0.539 0.000 1.130 15 R CA -1.696 53.968 56.100 -0.727 0.000 1.055 15 R CB -0.655 28.748 30.300 -1.495 0.000 1.387 15 R HN -0.555 7.361 8.270 -0.452 0.083 0.580 16 Y N 0.930 121.049 120.300 -0.302 0.000 2.632 16 Y HA -0.314 4.282 4.550 0.076 0.000 0.329 16 Y C -0.137 175.749 175.900 -0.023 0.000 1.174 16 Y CA 1.853 59.916 58.100 -0.061 0.000 1.469 16 Y CB -0.003 38.434 38.460 -0.039 0.000 1.242 16 Y HN -0.281 7.921 8.280 -0.007 0.074 0.540 17 R N 0.000 120.478 120.500 -0.036 0.000 0.000 17 R HA 0.000 4.319 4.340 -0.035 0.000 0.000 17 R CA 0.000 56.095 56.100 -0.009 0.000 0.000 17 R CB 0.000 30.308 30.300 0.013 0.000 0.000 17 R HN 0.000 8.168 8.270 -0.170 0.000 0.000