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 1h15_1_C DATA FIRST_RESID 628 DATA SEQUENCE GGVYHFVKKH VHES 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 628 G HA2 0.000 nan 3.960 nan 0.000 0.244 628 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 628 G C 0.000 174.819 174.900 -0.135 0.000 0.946 628 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 629 G N -2.282 106.436 108.800 -0.137 0.000 2.217 629 G HA2 0.463 4.423 3.960 -0.000 0.000 0.126 629 G HA3 0.463 4.423 3.960 -0.000 0.000 0.126 629 G C -1.503 173.310 174.900 -0.146 0.000 1.293 629 G CA 0.600 45.621 45.100 -0.131 0.000 1.219 629 G HN 1.749 nan 8.290 nan 0.000 0.477 630 V N 0.612 120.430 119.914 -0.161 0.000 2.760 630 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 630 V C -1.102 174.935 176.094 -0.095 0.000 1.077 630 V CA -0.830 61.424 62.300 -0.076 0.000 0.910 630 V CB 1.748 33.609 31.823 0.063 0.000 1.008 630 V HN 0.654 nan 8.190 nan 0.000 0.424 631 Y N 3.046 123.405 120.300 0.099 0.000 2.346 631 Y HA 0.391 4.941 4.550 -0.000 0.000 0.330 631 Y C 0.817 176.898 175.900 0.301 0.000 1.178 631 Y CA 0.045 58.214 58.100 0.116 0.000 1.331 631 Y CB 0.512 39.034 38.460 0.102 0.000 1.253 631 Y HN 0.571 nan 8.280 nan 0.000 0.529 632 H N 3.642 122.885 119.070 0.287 0.000 2.472 632 H HA 0.407 4.963 4.556 -0.000 0.000 0.338 632 H C -1.164 174.285 175.328 0.201 0.000 1.133 632 H CA -1.012 55.134 56.048 0.163 0.000 1.216 632 H CB 1.338 31.130 29.762 0.050 0.000 1.497 632 H HN 0.535 nan 8.280 nan 0.000 0.500 633 F N 0.351 120.397 119.950 0.159 0.000 2.540 633 F HA 0.507 5.034 4.527 0.000 0.000 0.317 633 F C -1.061 174.767 175.800 0.047 0.000 1.104 633 F CA -1.248 56.799 58.000 0.079 0.000 0.913 633 F CB 0.269 39.292 39.000 0.039 0.000 1.170 633 F HN 0.122 nan 8.300 nan 0.000 0.450 634 V N 3.022 122.952 119.914 0.025 0.000 2.811 634 V HA 0.186 4.306 4.120 -0.000 0.000 0.302 634 V C 0.224 176.309 176.094 -0.014 0.000 1.063 634 V CA -0.695 61.568 62.300 -0.061 0.000 1.088 634 V CB 0.659 32.496 31.823 0.024 0.000 0.982 634 V HN 0.786 nan 8.190 nan 0.000 0.485 635 K N 2.139 122.469 120.400 -0.117 0.000 2.110 635 K HA 0.473 4.793 4.320 -0.000 0.000 0.263 635 K C -0.416 176.033 176.600 -0.251 0.000 0.975 635 K CA -0.978 55.244 56.287 -0.108 0.000 0.895 635 K CB 1.173 33.550 32.500 -0.206 0.000 1.060 635 K HN 0.471 nan 8.250 nan 0.000 0.448 636 K N 2.576 122.845 120.400 -0.219 0.000 2.258 636 K HA 0.131 4.451 4.320 -0.000 0.000 0.284 636 K C -1.054 175.323 176.600 -0.372 0.000 1.051 636 K CA -0.027 56.143 56.287 -0.195 0.000 0.923 636 K CB 0.475 32.939 32.500 -0.059 0.000 1.046 636 K HN 0.492 nan 8.250 nan 0.000 0.474 637 H N 2.419 121.515 119.070 0.044 0.000 2.529 637 H HA 0.388 4.944 4.556 -0.000 0.000 0.348 637 H C -1.027 174.332 175.328 0.052 0.000 1.079 637 H CA -0.789 55.285 56.048 0.042 0.000 1.198 637 H CB 1.807 31.586 29.762 0.028 0.000 1.521 637 H HN 0.356 nan 8.280 nan 0.000 0.514 638 V N 3.171 123.187 119.914 0.171 0.000 2.769 638 V HA 0.295 4.415 4.120 -0.000 0.000 0.312 638 V C -1.009 175.193 176.094 0.180 0.000 1.058 638 V CA -0.516 61.864 62.300 0.135 0.000 0.952 638 V CB 1.886 33.757 31.823 0.079 0.000 1.019 638 V HN 0.896 nan 8.190 nan 0.000 0.445 639 H N 3.519 122.614 119.070 0.042 0.000 3.078 639 H HA 0.426 4.982 4.556 -0.000 0.000 0.319 639 H C -0.491 174.850 175.328 0.021 0.000 0.995 639 H CA -0.322 55.743 56.048 0.029 0.000 1.417 639 H CB 1.115 30.892 29.762 0.025 0.000 1.598 639 H HN 0.762 nan 8.280 nan 0.000 0.515 640 E N 4.048 124.040 120.200 -0.347 0.000 2.289 640 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 640 E C -0.596 175.690 176.600 -0.523 0.000 1.032 640 E CA -0.289 55.918 56.400 -0.321 0.000 0.854 640 E CB 0.659 30.269 29.700 -0.150 0.000 1.046 640 E HN 0.707 nan 8.360 nan 0.000 0.409 641 S N 0.000 115.492 115.700 -0.346 0.000 2.498 641 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 641 S CA 0.000 58.060 58.200 -0.234 0.000 1.107 641 S CB 0.000 63.114 63.200 -0.142 0.000 0.593 641 S HN 0.000 nan 8.310 nan 0.000 0.517