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 1ma4_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 4.367 4.320 0.078 0.000 0.191 1 K C 0.000 176.682 176.600 0.136 0.000 0.988 1 K CA 0.000 56.349 56.287 0.103 0.000 0.838 1 K CB 0.000 32.576 32.500 0.127 0.000 1.064 2 W N 2.611 123.773 121.300 -0.230 0.000 1.593 2 W HA 0.020 4.249 4.660 -0.718 0.000 0.480 2 W C -0.807 175.495 176.519 -0.363 0.000 2.061 2 W CA -0.761 56.282 57.345 -0.503 0.000 2.265 2 W CB -1.069 28.134 29.460 -0.429 0.000 1.934 2 W HN 0.019 8.446 8.180 0.412 0.000 0.854 3 Y N -4.007 115.998 120.300 -0.492 0.000 3.034 3 Y HA -0.073 4.304 4.550 -0.288 0.000 0.139 3 Y C -0.605 174.784 175.900 -0.851 0.000 0.876 3 Y CA -0.200 57.638 58.100 -0.437 0.000 1.866 3 Y CB 0.640 39.111 38.460 0.019 0.000 1.273 3 Y HN -0.168 7.398 8.280 -1.189 0.000 0.317 4 F N -6.686 112.759 119.950 -0.842 0.000 1.728 4 F HA -0.040 3.544 4.527 -1.571 0.000 0.447 4 F C -1.533 174.030 175.800 -0.394 0.000 0.971 4 F CA -0.049 57.416 58.000 -0.892 0.000 0.907 4 F CB 0.404 39.090 39.000 -0.524 0.000 1.492 4 F HN -0.141 8.259 8.300 0.167 0.000 0.329 5 R N -1.291 118.628 120.500 -0.968 0.000 5.266 5 R HA 0.146 4.214 4.340 -0.453 0.000 0.074 5 R C -0.265 175.767 176.300 -0.447 0.000 0.697 5 R CA 0.360 56.049 56.100 -0.684 0.000 1.217 5 R CB 0.867 30.691 30.300 -0.794 0.000 1.389 5 R HN -0.510 7.150 8.270 -1.018 0.000 0.392 6 V N -1.426 118.110 119.914 -0.629 0.000 0.647 6 V HA -0.624 3.513 4.120 0.029 0.000 0.092 6 V C 1.430 177.371 176.094 -0.255 0.000 1.352 6 V CA 3.185 65.373 62.300 -0.186 0.000 3.237 6 V CB -1.406 30.334 31.823 -0.138 0.000 0.480 6 V HN -0.130 7.283 8.190 -1.295 0.000 0.479 7 Y N -2.127 117.626 120.300 -0.912 0.000 2.868 7 Y HA -0.617 3.096 4.550 -1.394 0.000 0.251 7 Y C 0.780 175.839 175.900 -1.401 0.000 1.442 7 Y CA 2.347 59.669 58.100 -1.297 0.000 0.975 7 Y CB -1.673 36.007 38.460 -1.300 0.000 0.717 7 Y HN 0.074 7.956 8.280 -0.614 0.030 0.570 8 Y N -6.384 113.643 120.300 -0.455 0.000 2.698 8 Y HA -0.539 3.839 4.550 -0.286 0.000 0.481 8 Y C -1.129 174.028 175.900 -1.239 0.000 1.043 8 Y CA 2.533 60.272 58.100 -0.603 0.000 3.048 8 Y CB -2.319 35.973 38.460 -0.280 0.000 1.026 8 Y HN 0.048 8.283 8.280 0.079 0.092 0.592 9 R N 0.982 121.097 120.500 -0.641 0.000 2.668 9 R HA 0.193 4.055 4.340 -0.796 0.000 0.435 9 R C -0.670 175.365 176.300 -0.441 0.000 1.059 9 R CA -0.750 55.016 56.100 -0.558 0.000 1.073 9 R CB 0.498 30.687 30.300 -0.184 0.000 1.401 9 R HN -0.091 8.106 8.270 -0.099 0.014 0.590 10 G N 2.022 110.412 108.800 -0.682 0.000 2.534 10 G HA2 0.023 3.925 3.960 -0.096 0.000 0.224 10 G HA3 0.023 3.931 3.960 -0.124 -0.023 0.224 10 G C -1.260 173.605 174.900 -0.058 0.000 1.822 10 G CA -0.461 44.500 45.100 -0.231 0.000 0.805 10 G HN 0.529 7.854 8.290 -1.278 0.198 0.649 11 I N -1.205 119.338 120.570 -0.046 0.000 2.405 11 I HA 0.033 4.228 4.170 0.042 0.000 0.274 11 I C -1.652 174.204 176.117 -0.436 0.000 1.727 11 I CA -0.505 60.799 61.300 0.006 0.000 0.908 11 I CB -0.211 37.905 38.000 0.193 0.000 1.670 11 I HN -0.677 7.291 8.210 -0.403 0.000 0.437 12 Y N -0.482 119.381 120.300 -0.729 0.000 2.715 12 Y HA -0.533 3.596 4.550 -0.969 -0.161 0.499 12 Y C 0.144 175.456 175.900 -0.980 0.000 0.827 12 Y CA 3.224 60.791 58.100 -0.888 0.000 3.417 12 Y CB -1.172 37.013 38.460 -0.459 0.000 0.733 12 Y HN 0.247 8.033 8.280 -0.823 0.000 0.563 13 Y N -8.100 112.312 120.300 0.187 0.000 2.509 13 Y HA -0.305 4.340 4.550 0.159 0.000 0.287 13 Y C -0.230 175.869 175.900 0.333 0.000 1.674 13 Y CA -0.497 57.720 58.100 0.196 0.000 1.427 13 Y CB -1.674 36.853 38.460 0.113 0.000 2.061 13 Y HN 0.095 8.399 8.280 0.116 0.046 0.279 14 R N 3.174 123.972 120.500 0.496 0.000 2.630 14 R HA -0.182 4.479 4.340 0.536 0.000 0.286 14 R C 0.576 177.087 176.300 0.351 0.000 1.391 14 R CA 0.740 57.090 56.100 0.417 0.000 1.027 14 R CB -0.951 29.489 30.300 0.235 0.000 1.099 14 R HN 0.317 8.861 8.270 0.457 0.000 0.525 15 R N 2.446 123.232 120.500 0.476 0.000 2.119 15 R HA -0.229 4.264 4.340 0.254 0.000 0.222 15 R C 0.756 177.261 176.300 0.343 0.000 1.088 15 R CA 1.826 58.206 56.100 0.468 0.000 0.984 15 R CB -0.568 30.088 30.300 0.594 0.000 0.884 15 R HN -0.062 8.494 8.270 0.499 0.013 0.447 16 Y N -2.576 117.822 120.300 0.165 0.000 2.128 16 Y HA -0.287 4.214 4.550 -0.081 0.000 0.284 16 Y C -0.404 175.476 175.900 -0.033 0.000 1.154 16 Y CA 1.274 59.380 58.100 0.009 0.000 1.149 16 Y CB -0.207 38.256 38.460 0.006 0.000 0.976 16 Y HN -0.081 8.582 8.280 0.638 0.000 0.505 17 R N 0.000 119.846 120.500 -1.090 0.000 0.000 17 R HA 0.000 4.103 4.340 -0.395 0.000 0.000 17 R CA 0.000 55.654 56.100 -0.743 0.000 0.000 17 R CB 0.000 29.931 30.300 -0.615 0.000 0.000 17 R HN 0.000 7.207 8.270 -1.772 0.000 0.000