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 2wh3_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.797 174.900 -0.172 0.000 0.946 2 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 3 K N -0.622 119.626 120.400 -0.253 0.000 2.589 3 K HA -0.038 4.282 4.320 -0.000 0.000 0.195 3 K C 1.808 178.071 176.600 -0.561 0.000 1.042 3 K CA 1.239 57.274 56.287 -0.420 0.000 0.940 3 K CB 0.091 32.157 32.500 -0.724 0.000 0.776 3 K HN 0.512 nan 8.250 nan 0.000 0.487 4 G N -0.048 108.520 108.800 -0.387 0.000 2.944 4 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.223 4 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.223 4 G C -0.153 174.644 174.900 -0.170 0.000 1.071 4 G CA -0.311 44.597 45.100 -0.320 0.000 0.806 4 G HN 0.094 nan 8.290 nan 0.000 0.538 5 D N 1.207 121.517 120.400 -0.149 0.000 2.455 5 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 5 D C 1.559 177.782 176.300 -0.128 0.000 1.224 5 D CA -0.230 53.694 54.000 -0.127 0.000 0.999 5 D CB 0.348 41.076 40.800 -0.119 0.000 1.072 5 D HN 0.138 nan 8.370 nan 0.000 0.514 6 R N 1.813 122.246 120.500 -0.111 0.000 2.174 6 R HA -0.157 4.183 4.340 -0.000 0.000 0.253 6 R C 0.975 177.148 176.300 -0.211 0.000 1.165 6 R CA 1.050 57.089 56.100 -0.102 0.000 0.984 6 R CB 0.056 30.314 30.300 -0.069 0.000 0.873 6 R HN 0.280 nan 8.270 nan 0.000 0.456 7 R N 1.236 121.525 120.500 -0.352 0.000 4.263 7 R HA 0.038 4.378 4.340 -0.000 0.000 0.248 7 R C -0.349 175.564 176.300 -0.645 0.000 1.796 7 R CA 0.233 55.842 56.100 -0.819 0.000 1.518 7 R CB 0.157 29.971 30.300 -0.810 0.000 1.342 7 R HN 0.222 nan 8.270 nan 0.000 0.706 8 T N -4.546 109.850 114.554 -0.264 0.000 2.769 8 T HA 0.233 4.583 4.350 -0.000 0.000 0.306 8 T C 0.480 175.202 174.700 0.036 0.000 1.400 8 T CA -1.148 60.922 62.100 -0.050 0.000 1.007 8 T CB 1.955 70.791 68.868 -0.054 0.000 1.392 8 T HN -0.009 nan 8.240 nan 0.000 0.500 9 R N 0.915 121.455 120.500 0.067 0.000 2.171 9 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 9 R C 2.338 178.661 176.300 0.039 0.000 1.113 9 R CA 2.109 58.246 56.100 0.061 0.000 0.887 9 R CB -0.887 29.444 30.300 0.052 0.000 0.830 9 R HN 0.733 nan 8.270 nan 0.000 0.432 10 R N -0.448 120.072 120.500 0.033 0.000 2.170 10 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 10 R C 2.196 178.538 176.300 0.070 0.000 1.145 10 R CA 1.163 57.293 56.100 0.050 0.000 0.984 10 R CB -0.701 29.614 30.300 0.026 0.000 0.869 10 R HN 0.578 nan 8.270 nan 0.000 0.455 11 G N 1.485 110.299 108.800 0.024 0.000 2.586 11 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 11 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 11 G C 1.272 176.216 174.900 0.073 0.000 1.216 11 G CA 1.099 46.209 45.100 0.016 0.000 0.786 11 G HN 0.201 nan 8.290 nan 0.000 0.583 12 K N 0.038 120.457 120.400 0.033 0.000 2.116 12 K HA 0.254 4.574 4.320 -0.000 0.000 0.203 12 K C 2.426 178.995 176.600 -0.053 0.000 1.052 12 K CA 0.193 56.476 56.287 -0.006 0.000 0.952 12 K CB -0.335 32.141 32.500 -0.040 0.000 0.729 12 K HN 0.392 nan 8.250 nan 0.000 0.446 13 I N -0.791 119.760 120.570 -0.032 0.000 2.091 13 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 13 I C 2.036 178.154 176.117 0.002 0.000 1.061 13 I CA 1.609 62.879 61.300 -0.050 0.000 1.317 13 I CB -0.336 37.670 38.000 0.009 0.000 1.031 13 I HN 0.331 nan 8.210 nan 0.000 0.401 14 W N 1.701 122.957 121.300 -0.074 0.000 2.364 14 W HA -0.230 4.430 4.660 -0.000 0.000 0.281 14 W C 2.559 179.044 176.519 -0.057 0.000 1.219 14 W CA 1.309 58.620 57.345 -0.055 0.000 1.220 14 W CB -0.058 29.376 29.460 -0.044 0.000 1.127 14 W HN -0.070 nan 8.180 nan 0.000 0.556 15 R N 0.118 120.691 120.500 0.123 0.000 2.153 15 R HA 0.110 4.450 4.340 -0.000 0.000 0.218 15 R C 1.995 178.219 176.300 -0.127 0.000 1.072 15 R CA 1.495 57.606 56.100 0.019 0.000 0.990 15 R CB -0.746 29.605 30.300 0.084 0.000 0.889 15 R HN 0.204 nan 8.270 nan 0.000 0.452 16 G N -0.716 107.991 108.800 -0.154 0.000 2.176 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 16 G C 0.322 175.116 174.900 -0.176 0.000 0.979 16 G CA 0.784 45.779 45.100 -0.175 0.000 0.641 16 G HN 0.599 nan 8.290 nan 0.000 0.530 17 T N -2.179 112.277 114.554 -0.165 0.000 2.923 17 T HA 0.772 5.122 4.350 -0.000 0.000 0.281 17 T C -0.303 174.255 174.700 -0.237 0.000 0.995 17 T CA -0.780 61.268 62.100 -0.087 0.000 0.985 17 T CB 2.229 71.106 68.868 0.013 0.000 1.114 17 T HN 0.427 nan 8.240 nan 0.000 0.548 18 Y N -1.293 119.031 120.300 0.041 0.000 2.570 18 Y HA 0.771 5.321 4.550 -0.000 0.000 0.345 18 Y C 0.796 176.734 175.900 0.062 0.000 1.014 18 Y CA -0.367 57.763 58.100 0.050 0.000 1.063 18 Y CB 2.538 41.019 38.460 0.034 0.000 1.272 18 Y HN 1.261 nan 8.280 nan 0.000 0.477 19 G N 0.408 109.353 108.800 0.241 0.000 2.494 19 G HA2 0.135 4.095 3.960 -0.000 0.000 0.308 19 G HA3 0.135 4.095 3.960 -0.000 0.000 0.308 19 G C -0.305 174.682 174.900 0.145 0.000 1.263 19 G CA -0.727 44.483 45.100 0.183 0.000 0.840 19 G HN 0.517 nan 8.290 nan 0.000 0.479 20 K N -1.013 119.452 120.400 0.108 0.000 2.281 20 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 20 K C 1.130 177.610 176.600 -0.199 0.000 1.046 20 K CA 1.616 57.860 56.287 -0.072 0.000 0.938 20 K CB -0.224 32.168 32.500 -0.179 0.000 0.737 20 K HN 0.468 nan 8.250 nan 0.000 0.458 21 Y N -0.353 119.972 120.300 0.042 0.000 2.457 21 Y HA 0.227 4.777 4.550 -0.000 0.000 0.263 21 Y C 0.619 176.543 175.900 0.040 0.000 1.164 21 Y CA -0.098 58.022 58.100 0.034 0.000 1.274 21 Y CB 0.755 39.229 38.460 0.024 0.000 1.097 21 Y HN -0.080 nan 8.280 nan 0.000 0.523 22 R N 0.558 121.163 120.500 0.176 0.000 2.797 22 R HA 0.247 4.587 4.340 -0.000 0.000 0.230 22 R C -3.371 173.071 176.300 0.237 0.000 1.591 22 R CA -1.387 54.806 56.100 0.155 0.000 1.501 22 R CB 0.584 30.935 30.300 0.085 0.000 1.524 22 R HN -0.020 nan 8.270 nan 0.000 0.711 23 P HA 0.107 nan 4.420 nan 0.000 0.274 23 P C -0.756 176.634 177.300 0.150 0.000 1.260 23 P CA -0.265 62.919 63.100 0.140 0.000 0.793 23 P CB 0.564 32.297 31.700 0.056 0.000 1.048 24 R N 1.450 121.957 120.500 0.012 0.000 3.171 24 R HA 0.235 4.575 4.340 -0.000 0.000 0.241 24 R C -0.065 176.216 176.300 -0.032 0.000 1.421 24 R CA -0.367 55.685 56.100 -0.081 0.000 1.444 24 R CB -0.285 29.858 30.300 -0.261 0.000 1.247 24 R HN 0.480 nan 8.270 nan 0.000 0.636 25 K N 0.176 120.585 120.400 0.015 0.000 1.814 25 K HA -0.283 4.037 4.320 -0.000 0.000 0.820 25 K C -1.243 175.359 176.600 0.004 0.000 2.437 25 K CA 1.226 57.519 56.287 0.010 0.000 1.524 25 K CB -0.089 32.409 32.500 -0.004 0.000 2.773 25 K HN 0.570 nan 8.250 nan 0.000 0.164 26 K N 0.000 120.402 120.400 0.003 0.000 0.000 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000