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 2xuy_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 0.000 174.791 174.900 -0.182 0.000 0.946 2 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 3 K N 0.877 121.125 120.400 -0.252 0.000 2.448 3 K HA -0.057 4.263 4.320 -0.000 0.000 0.200 3 K C 1.820 178.045 176.600 -0.625 0.000 1.045 3 K CA 1.179 57.195 56.287 -0.451 0.000 0.933 3 K CB -0.133 31.950 32.500 -0.695 0.000 0.755 3 K HN 0.335 nan 8.250 nan 0.000 0.481 4 G N 0.486 109.010 108.800 -0.460 0.000 3.337 4 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.246 4 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.246 4 G C -0.522 174.243 174.900 -0.224 0.000 1.131 4 G CA -0.327 44.531 45.100 -0.403 0.000 0.773 4 G HN 0.066 nan 8.290 nan 0.000 0.544 5 D N 0.715 121.010 120.400 -0.175 0.000 2.443 5 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 5 D C 1.257 177.486 176.300 -0.117 0.000 1.097 5 D CA -0.490 53.431 54.000 -0.131 0.000 0.865 5 D CB 0.704 41.433 40.800 -0.118 0.000 1.034 5 D HN 0.073 nan 8.370 nan 0.000 0.511 6 R N 2.051 122.487 120.500 -0.107 0.000 2.355 6 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 6 R C 0.805 176.997 176.300 -0.180 0.000 1.107 6 R CA 0.640 56.682 56.100 -0.096 0.000 1.021 6 R CB 0.254 30.514 30.300 -0.067 0.000 0.852 6 R HN 0.185 nan 8.270 nan 0.000 0.475 7 R N 0.818 121.155 120.500 -0.272 0.000 2.694 7 R HA 0.061 4.401 4.340 -0.000 0.000 0.334 7 R C -0.186 175.860 176.300 -0.424 0.000 1.143 7 R CA 0.047 55.795 56.100 -0.587 0.000 1.073 7 R CB 0.824 30.704 30.300 -0.700 0.000 1.366 7 R HN 0.125 nan 8.270 nan 0.000 0.577 8 T N -4.374 110.092 114.554 -0.147 0.000 2.843 8 T HA 0.256 4.606 4.350 -0.000 0.000 0.302 8 T C 0.585 175.310 174.700 0.041 0.000 1.232 8 T CA -1.058 61.039 62.100 -0.005 0.000 1.009 8 T CB 2.239 71.090 68.868 -0.028 0.000 1.254 8 T HN -0.001 nan 8.240 nan 0.000 0.504 9 R N 1.120 121.660 120.500 0.067 0.000 2.148 9 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 9 R C 2.424 178.744 176.300 0.033 0.000 1.120 9 R CA 2.321 58.455 56.100 0.056 0.000 0.902 9 R CB -0.818 29.512 30.300 0.049 0.000 0.839 9 R HN 0.763 nan 8.270 nan 0.000 0.431 10 R N -1.012 119.504 120.500 0.027 0.000 2.154 10 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 10 R C 2.356 178.689 176.300 0.054 0.000 1.121 10 R CA 2.117 58.238 56.100 0.036 0.000 0.915 10 R CB -1.239 29.071 30.300 0.017 0.000 0.856 10 R HN 0.603 nan 8.270 nan 0.000 0.431 11 G N 0.623 109.430 108.800 0.012 0.000 2.507 11 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.221 11 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.221 11 G C 1.402 176.341 174.900 0.066 0.000 1.119 11 G CA 1.279 46.386 45.100 0.012 0.000 0.751 11 G HN 0.200 nan 8.290 nan 0.000 0.574 12 K N 0.170 120.590 120.400 0.035 0.000 2.155 12 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 12 K C 2.403 178.996 176.600 -0.012 0.000 1.052 12 K CA 0.484 56.779 56.287 0.013 0.000 0.948 12 K CB -0.279 32.226 32.500 0.009 0.000 0.728 12 K HN 0.450 nan 8.250 nan 0.000 0.448 13 I N -1.503 119.074 120.570 0.012 0.000 2.110 13 I HA -0.252 3.918 4.170 -0.000 0.000 0.236 13 I C 1.845 177.995 176.117 0.055 0.000 1.068 13 I CA 1.277 62.573 61.300 -0.007 0.000 1.333 13 I CB -0.487 37.525 38.000 0.021 0.000 1.054 13 I HN 0.251 nan 8.210 nan 0.000 0.402 14 W N 1.793 123.056 121.300 -0.062 0.000 2.389 14 W HA -0.242 4.418 4.660 -0.000 0.000 0.267 14 W C 2.584 179.075 176.519 -0.046 0.000 1.219 14 W CA 1.473 58.790 57.345 -0.047 0.000 1.189 14 W CB -0.017 29.421 29.460 -0.037 0.000 1.129 14 W HN -0.010 nan 8.180 nan 0.000 0.581 15 R N -0.489 120.130 120.500 0.197 0.000 2.128 15 R HA 0.186 4.526 4.340 -0.000 0.000 0.211 15 R C 1.715 178.006 176.300 -0.016 0.000 1.067 15 R CA 1.377 57.545 56.100 0.114 0.000 1.010 15 R CB -0.274 30.092 30.300 0.110 0.000 0.922 15 R HN 0.031 nan 8.270 nan 0.000 0.457 16 G N 0.008 108.773 108.800 -0.059 0.000 2.131 16 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.223 16 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.223 16 G C 0.118 174.949 174.900 -0.115 0.000 0.990 16 G CA 0.412 45.447 45.100 -0.108 0.000 0.671 16 G HN 0.543 nan 8.290 nan 0.000 0.521 17 T N -2.303 112.179 114.554 -0.119 0.000 2.919 17 T HA 0.818 5.168 4.350 -0.000 0.000 0.282 17 T C -0.486 174.110 174.700 -0.173 0.000 1.020 17 T CA -0.960 61.129 62.100 -0.017 0.000 0.994 17 T CB 2.283 71.196 68.868 0.076 0.000 1.180 17 T HN 0.489 nan 8.240 nan 0.000 0.566 18 Y N -1.443 118.883 120.300 0.044 0.000 2.545 18 Y HA 0.781 5.331 4.550 -0.000 0.000 0.348 18 Y C 0.619 176.554 175.900 0.059 0.000 1.002 18 Y CA -0.582 57.548 58.100 0.050 0.000 1.039 18 Y CB 2.564 41.045 38.460 0.036 0.000 1.271 18 Y HN 1.286 nan 8.280 nan 0.000 0.467 19 G N 0.450 109.391 108.800 0.235 0.000 2.488 19 G HA2 0.184 4.144 3.960 -0.000 0.000 0.301 19 G HA3 0.184 4.144 3.960 -0.000 0.000 0.301 19 G C -0.246 174.745 174.900 0.151 0.000 1.339 19 G CA -0.760 44.446 45.100 0.178 0.000 0.803 19 G HN 0.566 nan 8.290 nan 0.000 0.482 20 K N -1.171 119.302 120.400 0.121 0.000 2.207 20 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 20 K C 1.089 177.601 176.600 -0.148 0.000 1.046 20 K CA 2.194 58.472 56.287 -0.016 0.000 0.929 20 K CB -0.293 32.166 32.500 -0.069 0.000 0.720 20 K HN 0.476 nan 8.250 nan 0.000 0.463 21 Y N -0.276 120.045 120.300 0.036 0.000 2.470 21 Y HA 0.239 4.789 4.550 0.000 0.000 0.284 21 Y C 0.249 176.170 175.900 0.034 0.000 1.188 21 Y CA -0.057 58.060 58.100 0.029 0.000 1.269 21 Y CB 0.513 38.985 38.460 0.019 0.000 1.094 21 Y HN -0.035 nan 8.280 nan 0.000 0.518 22 R N 0.677 121.266 120.500 0.148 0.000 3.190 22 R HA 0.240 4.580 4.340 -0.000 0.000 0.244 22 R C -3.395 173.004 176.300 0.166 0.000 1.788 22 R CA -1.533 54.646 56.100 0.131 0.000 1.160 22 R CB 0.812 31.173 30.300 0.100 0.000 1.494 22 R HN -0.102 nan 8.270 nan 0.000 0.499 23 P HA -0.008 nan 4.420 nan 0.000 0.265 23 P C -0.375 177.016 177.300 0.153 0.000 1.193 23 P CA 0.013 63.172 63.100 0.098 0.000 0.765 23 P CB 0.514 32.245 31.700 0.053 0.000 0.823 24 R N 3.097 123.645 120.500 0.079 0.000 2.823 24 R HA 0.045 4.385 4.340 -0.000 0.000 0.250 24 R C 0.168 176.451 176.300 -0.029 0.000 1.332 24 R CA 0.200 56.277 56.100 -0.039 0.000 1.259 24 R CB -0.693 29.447 30.300 -0.268 0.000 1.225 24 R HN 0.438 nan 8.270 nan 0.000 0.545 25 K N 0.000 120.432 120.400 0.054 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.312 56.287 0.042 0.000 0.838 25 K CB 0.000 32.519 32.500 0.031 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543