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 1ilq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MWDFDDXMPP ADEDYSP 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 M HA 0.000 4.310 4.480 -0.284 0.000 0.227 1 M C 0.000 176.167 176.300 -0.222 0.000 1.140 1 M CA 0.000 55.035 55.300 -0.442 0.000 0.988 1 M CB 0.000 32.071 32.600 -0.882 0.000 1.302 2 W N 0.588 121.973 121.300 0.141 0.000 2.538 2 W HA -0.160 4.760 4.660 0.433 0.000 0.254 2 W C -0.116 176.573 176.519 0.283 0.000 1.249 2 W CA 1.005 58.509 57.345 0.266 0.000 1.253 2 W CB -0.719 28.829 29.460 0.147 0.000 1.130 2 W HN 0.076 8.233 8.180 -0.039 0.000 0.618 3 D N -0.693 119.940 120.400 0.389 0.000 2.190 3 D HA -0.179 4.590 4.640 0.215 0.000 0.200 3 D C 0.459 176.906 176.300 0.246 0.000 0.992 3 D CA 1.349 55.504 54.000 0.259 0.000 0.854 3 D CB 0.072 40.983 40.800 0.186 0.000 0.936 3 D HN -0.357 8.148 8.370 0.330 0.063 0.462 4 F N -1.285 118.691 119.950 0.044 0.000 2.313 4 F HA 0.007 4.546 4.527 0.020 0.000 0.288 4 F C -0.891 174.930 175.800 0.035 0.000 1.274 4 F CA -0.107 57.907 58.000 0.023 0.000 1.241 4 F CB 0.609 39.605 39.000 -0.006 0.000 1.409 4 F HN -0.644 8.024 8.300 0.659 0.028 0.511 5 D N -0.106 119.883 120.400 -0.686 0.000 2.934 5 D HA 0.161 4.292 4.640 -0.848 0.000 0.230 5 D C -1.586 174.325 176.300 -0.648 0.000 1.204 5 D CA -0.976 52.600 54.000 -0.707 0.000 0.873 5 D CB 2.753 43.392 40.800 -0.268 0.000 1.645 5 D HN -0.587 7.627 8.370 -0.260 0.000 0.502 9 P HA 0.233 4.675 4.420 0.036 0.000 0.278 9 P C -2.206 175.121 177.300 0.045 0.000 1.270 9 P CA -0.435 62.701 63.100 0.060 0.000 0.800 9 P CB -0.513 31.226 31.700 0.064 0.000 1.142 10 P HA -0.080 4.375 4.420 0.058 0.000 0.265 10 P C -0.980 176.335 177.300 0.025 0.000 1.187 10 P CA 0.390 63.530 63.100 0.067 0.000 0.766 10 P CB 0.530 32.334 31.700 0.173 0.000 0.820 11 A N 1.959 124.789 122.820 0.016 0.000 2.610 11 A HA 0.164 4.437 4.320 -0.078 0.000 0.286 11 A C -1.848 175.729 177.584 -0.013 0.000 1.306 11 A CA -0.039 51.977 52.037 -0.034 0.000 0.942 11 A CB -0.172 18.799 19.000 -0.049 0.000 1.112 11 A HN 0.210 8.386 8.150 0.042 0.000 0.527 12 D N -1.682 118.738 120.400 0.033 0.000 2.623 12 D HA 0.101 4.715 4.640 -0.043 0.000 0.241 12 D C -1.859 174.436 176.300 -0.009 0.000 1.241 12 D CA -0.132 53.875 54.000 0.012 0.000 0.788 12 D CB 2.565 43.409 40.800 0.074 0.000 1.413 12 D HN -0.359 7.956 8.370 0.077 0.102 0.429 13 E N -1.878 118.182 120.200 -0.234 0.000 2.499 13 E HA 0.189 4.215 4.350 -0.540 0.000 0.327 13 E C -1.876 174.404 176.600 -0.533 0.000 0.929 13 E CA 0.114 56.287 56.400 -0.379 0.000 0.788 13 E CB 0.999 30.630 29.700 -0.114 0.000 1.452 13 E HN 0.026 8.244 8.360 -0.236 0.000 0.387 14 D N 1.333 121.116 120.400 -1.028 0.000 3.078 14 D HA 0.092 4.530 4.640 -0.336 0.000 0.363 14 D C -1.200 174.797 176.300 -0.505 0.000 1.391 14 D CA 0.392 54.033 54.000 -0.598 0.000 0.754 14 D CB 0.378 40.923 40.800 -0.426 0.000 1.238 14 D HN -0.129 6.894 8.370 -2.244 0.000 0.500 15 Y N -0.799 119.496 120.300 -0.009 0.000 2.578 15 Y HA 0.535 5.082 4.550 -0.005 0.000 0.317 15 Y C -1.130 174.768 175.900 -0.005 0.000 0.940 15 Y CA -1.386 56.710 58.100 -0.006 0.000 1.174 15 Y CB 0.726 39.182 38.460 -0.006 0.000 1.198 15 Y HN -0.163 7.954 8.280 -0.272 0.000 0.597 16 S N 2.819 118.562 115.700 0.073 0.000 2.457 16 S HA 0.244 4.747 4.470 0.056 0.000 0.216 16 S C -1.813 172.808 174.600 0.036 0.000 1.392 16 S CA -1.388 56.838 58.200 0.043 0.000 1.102 16 S CB 0.486 63.689 63.200 0.005 0.000 1.114 16 S HN -0.055 8.272 8.310 0.028 0.000 0.484 17 P HA 0.000 4.438 4.420 0.029 0.000 0.000 17 P CA 0.000 63.119 63.100 0.032 0.000 0.000 17 P CB 0.000 31.721 31.700 0.034 0.000 0.000