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 3huw_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 0.000 174.825 174.900 -0.125 0.000 0.946 2 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 3 K N -0.204 120.079 120.400 -0.196 0.000 2.703 3 K HA -0.002 4.318 4.320 -0.000 0.000 0.197 3 K C 1.527 177.897 176.600 -0.385 0.000 1.016 3 K CA 0.939 57.053 56.287 -0.289 0.000 0.981 3 K CB 0.101 32.295 32.500 -0.510 0.000 0.805 3 K HN 0.575 nan 8.250 nan 0.000 0.490 4 G N 0.062 108.725 108.800 -0.228 0.000 3.581 4 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.248 4 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.248 4 G C -0.556 174.323 174.900 -0.036 0.000 1.037 4 G CA -0.311 44.700 45.100 -0.149 0.000 0.902 4 G HN 0.091 nan 8.290 nan 0.000 0.512 5 D N 0.892 121.264 120.400 -0.046 0.000 2.316 5 D HA 0.236 4.876 4.640 -0.000 0.000 0.245 5 D C 1.430 177.708 176.300 -0.036 0.000 1.171 5 D CA -0.420 53.549 54.000 -0.051 0.000 0.856 5 D CB 0.965 41.718 40.800 -0.079 0.000 1.090 5 D HN 0.053 nan 8.370 nan 0.000 0.476 6 R N 2.417 122.898 120.500 -0.031 0.000 2.293 6 R HA -0.026 4.314 4.340 -0.000 0.000 0.219 6 R C 0.726 176.976 176.300 -0.084 0.000 1.091 6 R CA 0.766 56.855 56.100 -0.019 0.000 1.004 6 R CB 0.269 30.566 30.300 -0.005 0.000 0.865 6 R HN 0.246 nan 8.270 nan 0.000 0.469 7 R N 0.780 121.154 120.500 -0.208 0.000 3.039 7 R HA 0.088 4.428 4.340 -0.000 0.000 0.336 7 R C -0.375 175.657 176.300 -0.445 0.000 1.258 7 R CA 0.044 55.824 56.100 -0.534 0.000 1.125 7 R CB 0.763 30.599 30.300 -0.773 0.000 1.427 7 R HN 0.109 nan 8.270 nan 0.000 0.588 8 T N -4.142 110.342 114.554 -0.118 0.000 2.792 8 T HA 0.302 4.652 4.350 -0.000 0.000 0.303 8 T C 0.492 175.236 174.700 0.073 0.000 1.310 8 T CA -1.062 61.039 62.100 0.001 0.000 1.007 8 T CB 2.379 71.232 68.868 -0.024 0.000 1.335 8 T HN -0.022 nan 8.240 nan 0.000 0.504 9 R N 0.799 121.350 120.500 0.086 0.000 2.151 9 R HA 0.112 4.452 4.340 -0.000 0.000 0.220 9 R C 2.405 178.743 176.300 0.063 0.000 1.120 9 R CA 1.836 57.984 56.100 0.081 0.000 0.882 9 R CB -0.942 29.400 30.300 0.070 0.000 0.806 9 R HN 0.749 nan 8.270 nan 0.000 0.440 10 R N -0.451 120.080 120.500 0.051 0.000 2.211 10 R HA -0.087 4.253 4.340 -0.000 0.000 0.240 10 R C 2.151 178.500 176.300 0.082 0.000 1.144 10 R CA 1.349 57.483 56.100 0.058 0.000 0.992 10 R CB -0.661 29.657 30.300 0.030 0.000 0.869 10 R HN 0.580 nan 8.270 nan 0.000 0.462 11 G N 0.935 109.769 108.800 0.057 0.000 2.484 11 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.215 11 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.215 11 G C 1.319 176.292 174.900 0.121 0.000 1.219 11 G CA 0.800 45.942 45.100 0.070 0.000 0.791 11 G HN 0.151 nan 8.290 nan 0.000 0.550 12 K N 0.516 120.960 120.400 0.074 0.000 2.152 12 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 12 K C 2.371 178.968 176.600 -0.005 0.000 1.048 12 K CA 0.842 57.154 56.287 0.042 0.000 0.933 12 K CB -0.445 32.081 32.500 0.044 0.000 0.721 12 K HN 0.489 nan 8.250 nan 0.000 0.447 13 I N -1.125 119.457 120.570 0.020 0.000 2.036 13 I HA -0.280 3.890 4.170 -0.000 0.000 0.231 13 I C 2.031 178.154 176.117 0.011 0.000 1.044 13 I CA 1.677 62.968 61.300 -0.015 0.000 1.315 13 I CB -0.767 37.257 38.000 0.039 0.000 1.051 13 I HN 0.306 nan 8.210 nan 0.000 0.391 14 W N 2.195 123.459 121.300 -0.060 0.000 2.274 14 W HA -0.362 4.298 4.660 -0.000 0.000 0.314 14 W C 2.779 179.266 176.519 -0.053 0.000 1.254 14 W CA 2.535 59.851 57.345 -0.048 0.000 1.265 14 W CB -0.305 29.134 29.460 -0.036 0.000 1.141 14 W HN 0.010 nan 8.180 nan 0.000 0.505 15 R N 0.328 120.802 120.500 -0.045 0.000 2.096 15 R HA 0.041 4.381 4.340 -0.000 0.000 0.235 15 R C 1.219 177.350 176.300 -0.282 0.000 1.127 15 R CA 1.825 57.801 56.100 -0.207 0.000 0.968 15 R CB -0.790 29.511 30.300 0.002 0.000 0.861 15 R HN 0.255 nan 8.270 nan 0.000 0.440 16 G N -0.081 108.584 108.800 -0.226 0.000 2.871 16 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.262 16 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.262 16 G C -0.387 174.375 174.900 -0.230 0.000 1.126 16 G CA 0.050 45.007 45.100 -0.239 0.000 1.130 16 G HN 0.639 nan 8.290 nan 0.000 0.549 17 T N -2.363 111.995 114.554 -0.327 0.000 2.654 17 T HA 0.704 5.053 4.350 -0.000 0.000 0.303 17 T C -0.783 173.620 174.700 -0.496 0.000 1.656 17 T CA -0.833 61.085 62.100 -0.302 0.000 0.971 17 T CB 1.660 70.479 68.868 -0.082 0.000 1.811 17 T HN 0.947 nan 8.240 nan 0.000 0.483 18 Y N -0.889 119.426 120.300 0.025 0.000 2.705 18 Y HA 0.889 5.439 4.550 -0.000 0.000 0.332 18 Y C 0.777 176.704 175.900 0.046 0.000 1.157 18 Y CA -0.084 58.037 58.100 0.036 0.000 1.091 18 Y CB 2.017 40.491 38.460 0.024 0.000 1.301 18 Y HN 1.355 nan 8.280 nan 0.000 0.488 19 G N -0.124 108.819 108.800 0.239 0.000 2.333 19 G HA2 0.084 4.044 3.960 -0.000 0.000 0.288 19 G HA3 0.084 4.044 3.960 -0.000 0.000 0.288 19 G C -0.238 174.737 174.900 0.125 0.000 1.286 19 G CA -0.403 44.792 45.100 0.158 0.000 0.865 19 G HN 0.592 nan 8.290 nan 0.000 0.506 20 K N -0.983 119.479 120.400 0.102 0.000 2.034 20 K HA -0.174 4.146 4.320 -0.000 0.000 0.214 20 K C 1.815 178.361 176.600 -0.089 0.000 1.051 20 K CA 2.428 58.709 56.287 -0.010 0.000 0.931 20 K CB -0.358 32.125 32.500 -0.029 0.000 0.715 20 K HN 0.450 nan 8.250 nan 0.000 0.446 21 Y N -0.343 119.984 120.300 0.045 0.000 2.578 21 Y HA 0.110 4.660 4.550 -0.000 0.000 0.297 21 Y C 0.674 176.606 175.900 0.055 0.000 1.176 21 Y CA 0.398 58.523 58.100 0.042 0.000 1.315 21 Y CB 0.440 38.921 38.460 0.035 0.000 1.031 21 Y HN 0.039 nan 8.280 nan 0.000 0.524 22 R N -0.070 120.533 120.500 0.172 0.000 3.107 22 R HA 0.182 4.522 4.340 -0.000 0.000 0.224 22 R C -3.230 173.198 176.300 0.214 0.000 1.734 22 R CA -1.276 54.927 56.100 0.171 0.000 1.303 22 R CB 0.696 31.094 30.300 0.164 0.000 1.570 22 R HN 0.021 nan 8.270 nan 0.000 0.606 23 P HA 0.086 nan 4.420 nan 0.000 0.336 23 P C -0.755 176.571 177.300 0.043 0.000 1.435 23 P CA 0.140 63.289 63.100 0.082 0.000 0.860 23 P CB 0.390 32.099 31.700 0.014 0.000 2.095 24 R N -1.518 118.925 120.500 -0.096 0.000 2.627 24 R HA 0.356 4.696 4.340 -0.000 0.000 0.251 24 R C -0.594 175.638 176.300 -0.113 0.000 1.524 24 R CA -0.557 55.414 56.100 -0.215 0.000 1.606 24 R CB 0.512 30.505 30.300 -0.512 0.000 1.396 24 R HN 0.293 nan 8.270 nan 0.000 0.724 25 K N 0.597 120.970 120.400 -0.045 0.000 0.841 25 K HA -0.281 4.039 4.320 -0.000 0.000 0.809 25 K C -1.221 175.357 176.600 -0.036 0.000 2.059 25 K CA 1.563 57.833 56.287 -0.030 0.000 1.442 25 K CB -0.166 32.315 32.500 -0.030 0.000 2.678 25 K HN 0.595 nan 8.250 nan 0.000 0.259 26 K N 0.000 120.384 120.400 -0.027 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