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 3knh_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 -0.171 0.000 0.946 2 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 3 K N 0.212 120.465 120.400 -0.244 0.000 2.089 3 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 3 K C 2.353 178.688 176.600 -0.442 0.000 1.048 3 K CA 1.805 57.879 56.287 -0.356 0.000 0.926 3 K CB -0.444 31.680 32.500 -0.626 0.000 0.714 3 K HN 0.393 nan 8.250 nan 0.000 0.448 4 G N 0.939 109.428 108.800 -0.517 0.000 2.534 4 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 4 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 4 G C 0.235 175.066 174.900 -0.115 0.000 1.128 4 G CA 0.003 44.865 45.100 -0.396 0.000 0.784 4 G HN 0.179 nan 8.290 nan 0.000 0.542 5 D N 0.555 120.886 120.400 -0.116 0.000 2.385 5 D HA 0.121 4.761 4.640 -0.000 0.000 0.260 5 D C 1.744 178.018 176.300 -0.044 0.000 1.326 5 D CA -0.196 53.756 54.000 -0.081 0.000 1.023 5 D CB 0.266 41.001 40.800 -0.107 0.000 1.083 5 D HN 0.236 nan 8.370 nan 0.000 0.517 6 R N 2.440 122.935 120.500 -0.010 0.000 2.112 6 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 6 R C 1.355 177.626 176.300 -0.049 0.000 1.137 6 R CA 1.066 57.177 56.100 0.018 0.000 0.944 6 R CB -0.214 30.108 30.300 0.036 0.000 0.857 6 R HN 0.339 nan 8.270 nan 0.000 0.435 7 R N 1.564 121.955 120.500 -0.180 0.000 2.753 7 R HA -0.039 4.301 4.340 -0.000 0.000 0.213 7 R C 0.351 176.308 176.300 -0.572 0.000 1.591 7 R CA 0.880 56.646 56.100 -0.556 0.000 1.410 7 R CB -0.686 29.238 30.300 -0.626 0.000 0.985 7 R HN 0.401 nan 8.270 nan 0.000 0.496 8 T N -4.583 109.846 114.554 -0.208 0.000 2.711 8 T HA 0.258 4.608 4.350 -0.000 0.000 0.302 8 T C 0.438 175.147 174.700 0.015 0.000 1.373 8 T CA -1.048 60.999 62.100 -0.090 0.000 1.000 8 T CB 1.726 70.539 68.868 -0.091 0.000 1.483 8 T HN 0.011 nan 8.240 nan 0.000 0.499 9 R N 0.588 121.108 120.500 0.033 0.000 2.104 9 R HA 0.273 4.613 4.340 -0.000 0.000 0.219 9 R C 2.643 178.964 176.300 0.035 0.000 1.150 9 R CA 1.740 57.867 56.100 0.045 0.000 0.900 9 R CB -0.829 29.498 30.300 0.045 0.000 0.804 9 R HN 0.715 nan 8.270 nan 0.000 0.448 10 R N -0.721 119.795 120.500 0.026 0.000 2.159 10 R HA -0.170 4.170 4.340 -0.000 0.000 0.252 10 R C 2.119 178.457 176.300 0.063 0.000 1.144 10 R CA 1.698 57.819 56.100 0.035 0.000 0.961 10 R CB -0.996 29.305 30.300 0.001 0.000 0.877 10 R HN 0.555 nan 8.270 nan 0.000 0.444 11 G N 0.018 108.834 108.800 0.027 0.000 2.776 11 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.209 11 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.209 11 G C 1.386 176.349 174.900 0.105 0.000 1.145 11 G CA 0.407 45.532 45.100 0.041 0.000 0.791 11 G HN 0.179 nan 8.290 nan 0.000 0.530 12 K N -0.425 120.025 120.400 0.084 0.000 2.403 12 K HA 0.368 4.688 4.320 -0.000 0.000 0.199 12 K C 2.121 178.728 176.600 0.012 0.000 1.199 12 K CA -0.185 56.136 56.287 0.056 0.000 0.924 12 K CB -0.096 32.425 32.500 0.035 0.000 1.137 12 K HN 0.158 nan 8.250 nan 0.000 0.510 13 I N 0.007 120.586 120.570 0.015 0.000 2.151 13 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 13 I C 1.891 178.021 176.117 0.022 0.000 1.080 13 I CA 1.738 63.025 61.300 -0.022 0.000 1.339 13 I CB -0.238 37.775 38.000 0.023 0.000 1.039 13 I HN 0.358 nan 8.210 nan 0.000 0.409 14 W N 1.851 123.112 121.300 -0.064 0.000 2.354 14 W HA -0.270 4.390 4.660 -0.000 0.000 0.315 14 W C 2.791 179.278 176.519 -0.053 0.000 1.206 14 W CA 1.796 59.111 57.345 -0.050 0.000 1.290 14 W CB -0.326 29.111 29.460 -0.039 0.000 1.152 14 W HN -0.083 nan 8.180 nan 0.000 0.489 15 R N 0.181 120.748 120.500 0.111 0.000 2.096 15 R HA -0.077 4.263 4.340 -0.000 0.000 0.240 15 R C 1.789 177.948 176.300 -0.236 0.000 1.139 15 R CA 2.599 58.648 56.100 -0.084 0.000 0.952 15 R CB -0.882 29.471 30.300 0.087 0.000 0.854 15 R HN 0.381 nan 8.270 nan 0.000 0.436 16 G N -1.340 107.349 108.800 -0.184 0.000 2.148 16 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.203 16 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.203 16 G C 0.051 174.825 174.900 -0.210 0.000 0.993 16 G CA 0.296 45.270 45.100 -0.210 0.000 0.661 16 G HN 0.650 nan 8.290 nan 0.000 0.518 17 T N -2.180 112.252 114.554 -0.204 0.000 2.910 17 T HA 0.787 5.137 4.350 -0.000 0.000 0.287 17 T C -0.493 174.038 174.700 -0.281 0.000 1.050 17 T CA -1.005 60.995 62.100 -0.165 0.000 1.011 17 T CB 2.387 71.238 68.868 -0.028 0.000 1.195 17 T HN 0.357 nan 8.240 nan 0.000 0.540 18 Y N -0.993 119.324 120.300 0.029 0.000 2.549 18 Y HA 0.777 5.327 4.550 -0.000 0.000 0.339 18 Y C 0.906 176.830 175.900 0.040 0.000 1.053 18 Y CA -0.158 57.963 58.100 0.035 0.000 1.105 18 Y CB 2.500 40.973 38.460 0.021 0.000 1.258 18 Y HN 1.300 nan 8.280 nan 0.000 0.478 19 G N 0.547 109.478 108.800 0.217 0.000 2.341 19 G HA2 0.095 4.055 3.960 -0.000 0.000 0.299 19 G HA3 0.095 4.055 3.960 -0.000 0.000 0.299 19 G C -0.203 174.743 174.900 0.075 0.000 1.274 19 G CA -0.612 44.565 45.100 0.128 0.000 0.853 19 G HN 0.534 nan 8.290 nan 0.000 0.493 20 K N -1.002 119.391 120.400 -0.012 0.000 2.049 20 K HA -0.208 4.112 4.320 -0.000 0.000 0.219 20 K C 1.891 178.377 176.600 -0.190 0.000 1.056 20 K CA 2.580 58.763 56.287 -0.173 0.000 0.946 20 K CB -0.392 31.880 32.500 -0.380 0.000 0.723 20 K HN 0.493 nan 8.250 nan 0.000 0.453 21 Y N -0.671 119.654 120.300 0.041 0.000 2.578 21 Y HA 0.059 4.609 4.550 -0.000 0.000 0.297 21 Y C 0.582 176.510 175.900 0.046 0.000 1.176 21 Y CA 0.280 58.402 58.100 0.037 0.000 1.315 21 Y CB 0.393 38.870 38.460 0.029 0.000 1.031 21 Y HN 0.039 nan 8.280 nan 0.000 0.524 22 R N 1.037 121.645 120.500 0.179 0.000 3.039 22 R HA 0.223 4.563 4.340 -0.000 0.000 0.264 22 R C -3.360 173.063 176.300 0.205 0.000 1.708 22 R CA -1.559 54.639 56.100 0.163 0.000 1.134 22 R CB 1.193 31.572 30.300 0.131 0.000 1.386 22 R HN -0.118 nan 8.270 nan 0.000 0.477 23 P HA 0.316 nan 4.420 nan 0.000 0.301 23 P C -0.327 177.036 177.300 0.104 0.000 1.309 23 P CA -0.568 62.605 63.100 0.121 0.000 0.782 23 P CB 1.139 32.867 31.700 0.048 0.000 1.282 24 R N -0.671 119.804 120.500 -0.041 0.000 2.246 24 R HA 0.173 4.513 4.340 -0.000 0.000 0.199 24 R C 0.529 176.789 176.300 -0.067 0.000 0.984 24 R CA 0.163 56.171 56.100 -0.153 0.000 1.015 24 R CB -0.241 29.909 30.300 -0.250 0.000 0.930 24 R HN 0.555 nan 8.270 nan 0.000 0.475 25 K N -0.636 119.747 120.400 -0.027 0.000 10.326 25 K HA -0.136 4.184 4.320 -0.000 0.000 0.930 25 K C -1.239 175.349 176.600 -0.020 0.000 2.519 25 K CA 0.827 57.106 56.287 -0.013 0.000 1.518 25 K CB -0.335 32.162 32.500 -0.005 0.000 1.548 25 K HN 0.246 nan 8.250 nan 0.000 0.425 26 K N 0.000 120.393 120.400 -0.012 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