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 1hnx_1_V 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 0.000 174.792 174.900 -0.180 0.000 0.946 2 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 3 K N -0.657 119.602 120.400 -0.234 0.000 2.448 3 K HA -0.129 4.191 4.320 -0.000 0.000 0.200 3 K C 1.973 178.215 176.600 -0.598 0.000 1.045 3 K CA 1.533 57.577 56.287 -0.405 0.000 0.933 3 K CB -0.008 32.122 32.500 -0.617 0.000 0.755 3 K HN 0.509 nan 8.250 nan 0.000 0.481 4 G N 0.171 108.702 108.800 -0.447 0.000 3.126 4 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.224 4 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.224 4 G C -0.279 174.481 174.900 -0.234 0.000 1.142 4 G CA -0.296 44.560 45.100 -0.406 0.000 0.759 4 G HN 0.094 nan 8.290 nan 0.000 0.550 5 D N 1.374 121.664 120.400 -0.184 0.000 2.479 5 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 5 D C 1.803 178.020 176.300 -0.139 0.000 1.131 5 D CA -0.586 53.325 54.000 -0.148 0.000 0.916 5 D CB 0.533 41.252 40.800 -0.136 0.000 1.022 5 D HN 0.335 nan 8.370 nan 0.000 0.515 6 R N 2.770 123.197 120.500 -0.122 0.000 2.211 6 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 6 R C 1.074 177.266 176.300 -0.180 0.000 1.144 6 R CA 0.881 56.924 56.100 -0.094 0.000 0.992 6 R CB -0.503 29.766 30.300 -0.052 0.000 0.869 6 R HN 0.251 nan 8.270 nan 0.000 0.462 7 R N 1.405 121.698 120.500 -0.345 0.000 3.311 7 R HA 0.173 4.513 4.340 -0.000 0.000 0.332 7 R C -0.790 175.024 176.300 -0.810 0.000 1.317 7 R CA -0.158 55.433 56.100 -0.848 0.000 1.192 7 R CB 0.460 30.143 30.300 -1.028 0.000 1.454 7 R HN 0.151 nan 8.270 nan 0.000 0.605 8 T N -3.547 110.849 114.554 -0.264 0.000 2.816 8 T HA 0.320 4.670 4.350 -0.000 0.000 0.299 8 T C 0.539 175.280 174.700 0.069 0.000 1.230 8 T CA -1.083 60.998 62.100 -0.031 0.000 1.007 8 T CB 2.125 70.964 68.868 -0.049 0.000 1.289 8 T HN 0.097 nan 8.240 nan 0.000 0.508 9 R N 0.752 121.311 120.500 0.099 0.000 2.132 9 R HA -0.037 4.303 4.340 -0.000 0.000 0.233 9 R C 2.574 178.910 176.300 0.061 0.000 1.125 9 R CA 2.156 58.310 56.100 0.090 0.000 0.914 9 R CB -0.830 29.515 30.300 0.074 0.000 0.845 9 R HN 0.766 nan 8.270 nan 0.000 0.431 10 R N -0.877 119.650 120.500 0.045 0.000 2.112 10 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 10 R C 2.312 178.655 176.300 0.071 0.000 1.137 10 R CA 1.576 57.707 56.100 0.052 0.000 0.944 10 R CB -1.103 29.210 30.300 0.022 0.000 0.857 10 R HN 0.524 nan 8.270 nan 0.000 0.435 11 G N 1.786 110.598 108.800 0.020 0.000 2.631 11 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.219 11 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.219 11 G C 1.328 176.287 174.900 0.098 0.000 1.214 11 G CA 1.496 46.608 45.100 0.020 0.000 0.785 11 G HN 0.194 nan 8.290 nan 0.000 0.596 12 K N 0.394 120.830 120.400 0.059 0.000 2.009 12 K HA -0.000 4.320 4.320 -0.000 0.000 0.210 12 K C 2.494 179.088 176.600 -0.010 0.000 1.049 12 K CA 1.115 57.418 56.287 0.027 0.000 0.929 12 K CB -0.708 31.803 32.500 0.017 0.000 0.714 12 K HN 0.483 nan 8.250 nan 0.000 0.440 13 I N -1.039 119.532 120.570 0.001 0.000 2.145 13 I HA -0.340 3.830 4.170 -0.000 0.000 0.244 13 I C 2.149 178.284 176.117 0.030 0.000 1.075 13 I CA 1.723 63.013 61.300 -0.018 0.000 1.332 13 I CB -0.405 37.617 38.000 0.035 0.000 1.033 13 I HN 0.314 nan 8.210 nan 0.000 0.410 14 W N 1.890 123.150 121.300 -0.068 0.000 2.352 14 W HA -0.177 4.483 4.660 -0.000 0.000 0.322 14 W C 2.660 179.143 176.519 -0.059 0.000 1.208 14 W CA 1.438 58.751 57.345 -0.053 0.000 1.286 14 W CB -0.243 29.192 29.460 -0.042 0.000 1.167 14 W HN -0.135 nan 8.180 nan 0.000 0.469 15 R N 0.291 120.957 120.500 0.276 0.000 2.357 15 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 15 R C 1.187 177.451 176.300 -0.060 0.000 1.047 15 R CA 0.732 56.898 56.100 0.111 0.000 1.034 15 R CB -0.989 29.426 30.300 0.192 0.000 0.875 15 R HN 0.350 nan 8.270 nan 0.000 0.473 16 G N 1.889 110.619 108.800 -0.116 0.000 2.366 16 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.299 16 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.299 16 G C 0.084 174.861 174.900 -0.206 0.000 1.020 16 G CA 0.847 45.841 45.100 -0.177 0.000 1.026 16 G HN 0.458 nan 8.290 nan 0.000 0.512 17 T N -2.884 111.517 114.554 -0.254 0.000 2.831 17 T HA 0.799 5.149 4.350 -0.000 0.000 0.287 17 T C -0.629 173.817 174.700 -0.423 0.000 1.070 17 T CA -1.113 60.854 62.100 -0.222 0.000 1.010 17 T CB 2.212 71.062 68.868 -0.031 0.000 1.264 17 T HN 0.460 nan 8.240 nan 0.000 0.532 18 Y N -1.375 118.956 120.300 0.053 0.000 2.553 18 Y HA 0.755 5.305 4.550 0.000 0.000 0.347 18 Y C 0.676 176.614 175.900 0.063 0.000 1.019 18 Y CA -0.418 57.714 58.100 0.054 0.000 1.032 18 Y CB 2.725 41.206 38.460 0.034 0.000 1.284 18 Y HN 1.308 nan 8.280 nan 0.000 0.466 19 G N 0.609 109.553 108.800 0.240 0.000 2.341 19 G HA2 0.084 4.044 3.960 -0.000 0.000 0.299 19 G HA3 0.084 4.044 3.960 -0.000 0.000 0.299 19 G C -0.541 174.413 174.900 0.090 0.000 1.274 19 G CA -0.864 44.332 45.100 0.160 0.000 0.853 19 G HN 0.521 nan 8.290 nan 0.000 0.493 20 K N -1.087 119.321 120.400 0.013 0.000 2.442 20 K HA -0.031 4.289 4.320 -0.000 0.000 0.199 20 K C 1.147 177.496 176.600 -0.418 0.000 1.044 20 K CA 1.556 57.718 56.287 -0.208 0.000 0.941 20 K CB -0.208 32.100 32.500 -0.319 0.000 0.759 20 K HN 0.484 nan 8.250 nan 0.000 0.472 21 Y N -0.767 119.562 120.300 0.048 0.000 2.449 21 Y HA 0.203 4.753 4.550 0.000 0.000 0.254 21 Y C 0.551 176.484 175.900 0.055 0.000 1.140 21 Y CA -0.102 58.023 58.100 0.042 0.000 1.272 21 Y CB 0.871 39.350 38.460 0.031 0.000 1.114 21 Y HN -0.137 nan 8.280 nan 0.000 0.525 22 R N 0.657 121.258 120.500 0.169 0.000 3.107 22 R HA 0.234 4.574 4.340 -0.000 0.000 0.224 22 R C -3.406 173.048 176.300 0.258 0.000 1.734 22 R CA -1.458 54.750 56.100 0.180 0.000 1.303 22 R CB 0.694 31.081 30.300 0.147 0.000 1.570 22 R HN -0.051 nan 8.270 nan 0.000 0.606 23 P HA 0.156 nan 4.420 nan 0.000 0.274 23 P C 0.309 177.656 177.300 0.078 0.000 1.260 23 P CA -0.498 62.662 63.100 0.100 0.000 0.793 23 P CB 0.725 32.439 31.700 0.023 0.000 1.048 24 R N 0.295 120.723 120.500 -0.119 0.000 2.061 24 R HA 0.142 4.482 4.340 -0.000 0.000 0.230 24 R C 0.602 176.840 176.300 -0.103 0.000 1.140 24 R CA 1.539 57.466 56.100 -0.288 0.000 0.940 24 R CB -0.830 29.269 30.300 -0.334 0.000 0.839 24 R HN 0.519 nan 8.270 nan 0.000 0.429 25 K N 0.000 120.361 120.400 -0.065 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 25 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543