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 2wh1_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 0.000 174.794 174.900 -0.177 0.000 0.946 2 G CA 0.000 45.024 45.100 -0.126 0.000 0.502 3 K N -0.614 119.631 120.400 -0.259 0.000 2.589 3 K HA -0.040 4.280 4.320 0.000 0.000 0.195 3 K C 1.798 178.053 176.600 -0.575 0.000 1.042 3 K CA 1.237 57.265 56.287 -0.431 0.000 0.940 3 K CB 0.090 32.146 32.500 -0.740 0.000 0.776 3 K HN 0.515 nan 8.250 nan 0.000 0.487 4 G N -0.042 108.522 108.800 -0.393 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 -0.147 174.650 174.900 -0.172 0.000 1.071 4 G CA -0.314 44.591 45.100 -0.324 0.000 0.806 4 G HN 0.096 nan 8.290 nan 0.000 0.538 5 D N 1.221 121.530 120.400 -0.152 0.000 2.441 5 D HA 0.131 4.771 4.640 0.000 0.000 0.243 5 D C 1.563 177.785 176.300 -0.130 0.000 1.257 5 D CA -0.215 53.707 54.000 -0.129 0.000 1.027 5 D CB 0.341 41.069 40.800 -0.121 0.000 1.084 5 D HN 0.143 nan 8.370 nan 0.000 0.514 6 R N 1.813 122.245 120.500 -0.113 0.000 2.174 6 R HA -0.156 4.184 4.340 0.000 0.000 0.253 6 R C 0.988 177.160 176.300 -0.213 0.000 1.165 6 R CA 1.044 57.082 56.100 -0.102 0.000 0.984 6 R CB 0.056 30.315 30.300 -0.069 0.000 0.873 6 R HN 0.279 nan 8.270 nan 0.000 0.456 7 R N 1.241 121.528 120.500 -0.355 0.000 4.263 7 R HA 0.037 4.377 4.340 0.000 0.000 0.248 7 R C -0.340 175.571 176.300 -0.648 0.000 1.796 7 R CA 0.239 55.845 56.100 -0.824 0.000 1.518 7 R CB 0.142 29.954 30.300 -0.814 0.000 1.342 7 R HN 0.226 nan 8.270 nan 0.000 0.706 8 T N -4.564 109.831 114.554 -0.266 0.000 2.769 8 T HA 0.235 4.585 4.350 0.000 0.000 0.306 8 T C 0.482 175.204 174.700 0.038 0.000 1.400 8 T CA -1.144 60.925 62.100 -0.051 0.000 1.007 8 T CB 1.925 70.760 68.868 -0.054 0.000 1.392 8 T HN -0.011 nan 8.240 nan 0.000 0.500 9 R N 0.878 121.418 120.500 0.068 0.000 2.171 9 R HA -0.009 4.331 4.340 0.000 0.000 0.226 9 R C 2.343 178.666 176.300 0.039 0.000 1.113 9 R CA 2.072 58.208 56.100 0.061 0.000 0.887 9 R CB -0.894 29.437 30.300 0.052 0.000 0.830 9 R HN 0.727 nan 8.270 nan 0.000 0.432 10 R N -0.422 120.097 120.500 0.033 0.000 2.170 10 R HA -0.097 4.243 4.340 0.000 0.000 0.242 10 R C 2.191 178.532 176.300 0.069 0.000 1.145 10 R CA 1.157 57.287 56.100 0.049 0.000 0.984 10 R CB -0.697 29.619 30.300 0.025 0.000 0.869 10 R HN 0.578 nan 8.270 nan 0.000 0.455 11 G N 1.472 110.286 108.800 0.023 0.000 2.586 11 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 11 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 11 G C 1.276 176.220 174.900 0.074 0.000 1.216 11 G CA 1.083 46.193 45.100 0.016 0.000 0.786 11 G HN 0.200 nan 8.290 nan 0.000 0.583 12 K N 0.033 120.454 120.400 0.035 0.000 2.116 12 K HA 0.257 4.577 4.320 0.000 0.000 0.203 12 K C 2.424 178.995 176.600 -0.050 0.000 1.052 12 K CA 0.184 56.469 56.287 -0.004 0.000 0.952 12 K CB -0.334 32.144 32.500 -0.037 0.000 0.729 12 K HN 0.390 nan 8.250 nan 0.000 0.446 13 I N -0.781 119.772 120.570 -0.030 0.000 2.091 13 I HA -0.324 3.846 4.170 0.000 0.000 0.239 13 I C 2.039 178.160 176.117 0.006 0.000 1.061 13 I CA 1.620 62.891 61.300 -0.047 0.000 1.317 13 I CB -0.339 37.667 38.000 0.011 0.000 1.031 13 I HN 0.330 nan 8.210 nan 0.000 0.401 14 W N 1.709 122.965 121.300 -0.074 0.000 2.364 14 W HA -0.231 4.429 4.660 0.000 0.000 0.281 14 W C 2.565 179.049 176.519 -0.057 0.000 1.219 14 W CA 1.317 58.629 57.345 -0.055 0.000 1.220 14 W CB -0.064 29.370 29.460 -0.044 0.000 1.127 14 W HN -0.071 nan 8.180 nan 0.000 0.556 15 R N 0.136 120.714 120.500 0.130 0.000 2.153 15 R HA 0.105 4.445 4.340 0.000 0.000 0.218 15 R C 1.995 178.220 176.300 -0.125 0.000 1.072 15 R CA 1.506 57.619 56.100 0.022 0.000 0.990 15 R CB -0.759 29.592 30.300 0.086 0.000 0.889 15 R HN 0.209 nan 8.270 nan 0.000 0.452 16 G N -0.734 107.976 108.800 -0.151 0.000 2.176 16 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 16 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 16 G C 0.322 175.117 174.900 -0.174 0.000 0.979 16 G CA 0.780 45.776 45.100 -0.173 0.000 0.641 16 G HN 0.599 nan 8.290 nan 0.000 0.530 17 T N -2.188 112.268 114.554 -0.163 0.000 2.923 17 T HA 0.773 5.123 4.350 0.000 0.000 0.281 17 T C -0.305 174.252 174.700 -0.238 0.000 0.995 17 T CA -0.781 61.269 62.100 -0.084 0.000 0.985 17 T CB 2.220 71.097 68.868 0.016 0.000 1.114 17 T HN 0.431 nan 8.240 nan 0.000 0.548 18 Y N -1.319 119.006 120.300 0.041 0.000 2.570 18 Y HA 0.769 5.319 4.550 -0.000 0.000 0.345 18 Y C 0.788 176.725 175.900 0.063 0.000 1.014 18 Y CA -0.377 57.753 58.100 0.050 0.000 1.063 18 Y CB 2.545 41.026 38.460 0.035 0.000 1.272 18 Y HN 1.262 nan 8.280 nan 0.000 0.477 19 G N 0.432 109.377 108.800 0.242 0.000 2.494 19 G HA2 0.134 4.094 3.960 0.000 0.000 0.308 19 G HA3 0.134 4.094 3.960 0.000 0.000 0.308 19 G C -0.319 174.667 174.900 0.143 0.000 1.263 19 G CA -0.732 44.477 45.100 0.182 0.000 0.840 19 G HN 0.518 nan 8.290 nan 0.000 0.479 20 K N -1.007 119.455 120.400 0.104 0.000 2.281 20 K HA -0.046 4.274 4.320 0.000 0.000 0.203 20 K C 1.116 177.588 176.600 -0.212 0.000 1.046 20 K CA 1.596 57.835 56.287 -0.080 0.000 0.938 20 K CB -0.222 32.163 32.500 -0.191 0.000 0.737 20 K HN 0.469 nan 8.250 nan 0.000 0.458 21 Y N -0.337 119.988 120.300 0.042 0.000 2.457 21 Y HA 0.225 4.775 4.550 0.000 0.000 0.263 21 Y C 0.620 176.544 175.900 0.041 0.000 1.164 21 Y CA -0.098 58.023 58.100 0.034 0.000 1.274 21 Y CB 0.756 39.231 38.460 0.024 0.000 1.097 21 Y HN -0.079 nan 8.280 nan 0.000 0.523 22 R N 0.548 121.153 120.500 0.175 0.000 2.797 22 R HA 0.245 4.585 4.340 0.000 0.000 0.230 22 R C -3.377 173.065 176.300 0.235 0.000 1.591 22 R CA -1.377 54.816 56.100 0.155 0.000 1.501 22 R CB 0.575 30.927 30.300 0.087 0.000 1.524 22 R HN -0.021 nan 8.270 nan 0.000 0.711 23 P HA 0.106 nan 4.420 nan 0.000 0.274 23 P C -0.754 176.636 177.300 0.150 0.000 1.260 23 P CA -0.266 62.918 63.100 0.139 0.000 0.793 23 P CB 0.561 32.294 31.700 0.055 0.000 1.048 24 R N 1.432 121.940 120.500 0.013 0.000 3.171 24 R HA 0.235 4.575 4.340 0.000 0.000 0.241 24 R C -0.073 176.208 176.300 -0.031 0.000 1.421 24 R CA -0.368 55.685 56.100 -0.079 0.000 1.444 24 R CB -0.282 29.863 30.300 -0.258 0.000 1.247 24 R HN 0.479 nan 8.270 nan 0.000 0.636 25 K N 0.195 120.604 120.400 0.015 0.000 2.217 25 K HA -0.284 4.036 4.320 0.000 0.000 0.777 25 K C -1.241 175.361 176.600 0.004 0.000 2.546 25 K CA 1.234 57.528 56.287 0.011 0.000 1.648 25 K CB -0.077 32.421 32.500 -0.004 0.000 2.776 25 K HN 0.575 nan 8.250 nan 0.000 0.158 26 K N 0.000 120.402 120.400 0.004 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