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 2vqe_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 0.000 174.801 174.900 -0.165 0.000 0.946 2 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 3 K N -0.029 120.232 120.400 -0.232 0.000 2.442 3 K HA -0.049 4.271 4.320 0.000 0.000 0.200 3 K C 2.045 178.353 176.600 -0.485 0.000 1.045 3 K CA 1.291 57.363 56.287 -0.357 0.000 0.937 3 K CB -0.106 32.013 32.500 -0.635 0.000 0.757 3 K HN 0.431 nan 8.250 nan 0.000 0.474 4 G N 0.465 109.033 108.800 -0.387 0.000 2.744 4 G HA2 -0.115 3.845 3.960 0.000 0.000 0.211 4 G HA3 -0.115 3.845 3.960 0.000 0.000 0.211 4 G C -0.002 174.791 174.900 -0.178 0.000 1.146 4 G CA -0.259 44.639 45.100 -0.335 0.000 0.787 4 G HN 0.117 nan 8.290 nan 0.000 0.534 5 D N 0.683 120.994 120.400 -0.147 0.000 2.344 5 D HA 0.106 4.746 4.640 0.000 0.000 0.253 5 D C 1.576 177.815 176.300 -0.102 0.000 1.255 5 D CA -0.353 53.575 54.000 -0.119 0.000 0.894 5 D CB 0.708 41.434 40.800 -0.124 0.000 1.067 5 D HN 0.148 nan 8.370 nan 0.000 0.492 6 R N 3.317 123.767 120.500 -0.083 0.000 2.159 6 R HA -0.090 4.250 4.340 0.000 0.000 0.237 6 R C 0.509 176.733 176.300 -0.126 0.000 1.131 6 R CA 0.996 57.064 56.100 -0.053 0.000 0.982 6 R CB 0.247 30.529 30.300 -0.028 0.000 0.868 6 R HN 0.293 nan 8.270 nan 0.000 0.453 7 R N 0.914 121.250 120.500 -0.273 0.000 3.863 7 R HA 0.109 4.449 4.340 0.000 0.000 0.304 7 R C -0.689 175.215 176.300 -0.660 0.000 1.485 7 R CA 0.048 55.736 56.100 -0.686 0.000 1.355 7 R CB 0.978 30.786 30.300 -0.821 0.000 1.457 7 R HN 0.237 nan 8.270 nan 0.000 0.669 8 T N -4.587 109.808 114.554 -0.264 0.000 2.762 8 T HA 0.304 4.654 4.350 0.000 0.000 0.301 8 T C 0.769 175.487 174.700 0.029 0.000 1.299 8 T CA -1.037 61.007 62.100 -0.094 0.000 1.005 8 T CB 2.234 71.051 68.868 -0.085 0.000 1.377 8 T HN -0.023 nan 8.240 nan 0.000 0.504 9 R N 0.045 120.580 120.500 0.057 0.000 2.064 9 R HA 0.045 4.385 4.340 0.000 0.000 0.228 9 R C 2.576 178.904 176.300 0.047 0.000 1.144 9 R CA 1.325 57.466 56.100 0.068 0.000 0.932 9 R CB -0.333 30.005 30.300 0.064 0.000 0.833 9 R HN 0.634 nan 8.270 nan 0.000 0.429 10 R N -0.576 119.945 120.500 0.035 0.000 2.117 10 R HA -0.122 4.218 4.340 0.000 0.000 0.243 10 R C 2.336 178.680 176.300 0.073 0.000 1.143 10 R CA 1.349 57.478 56.100 0.047 0.000 0.968 10 R CB -0.629 29.681 30.300 0.016 0.000 0.863 10 R HN 0.370 nan 8.270 nan 0.000 0.444 11 G N 1.223 110.040 108.800 0.029 0.000 2.469 11 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 11 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 11 G C 1.381 176.345 174.900 0.107 0.000 1.150 11 G CA 0.944 46.068 45.100 0.040 0.000 0.763 11 G HN 0.183 nan 8.290 nan 0.000 0.561 12 K N -0.008 120.431 120.400 0.065 0.000 2.076 12 K HA 0.238 4.558 4.320 0.000 0.000 0.204 12 K C 2.433 179.022 176.600 -0.019 0.000 1.051 12 K CA 0.274 56.578 56.287 0.028 0.000 0.949 12 K CB -0.301 32.207 32.500 0.014 0.000 0.726 12 K HN 0.367 nan 8.250 nan 0.000 0.443 13 I N -0.884 119.688 120.570 0.004 0.000 2.076 13 I HA -0.317 3.853 4.170 0.000 0.000 0.237 13 I C 2.055 178.182 176.117 0.017 0.000 1.059 13 I CA 1.622 62.908 61.300 -0.023 0.000 1.317 13 I CB -0.415 37.602 38.000 0.028 0.000 1.037 13 I HN 0.325 nan 8.210 nan 0.000 0.398 14 W N 1.925 123.186 121.300 -0.064 0.000 2.318 14 W HA -0.252 4.408 4.660 -0.000 0.000 0.313 14 W C 2.575 179.062 176.519 -0.054 0.000 1.221 14 W CA 1.626 58.940 57.345 -0.050 0.000 1.266 14 W CB -0.179 29.257 29.460 -0.040 0.000 1.150 14 W HN -0.068 nan 8.180 nan 0.000 0.496 15 R N -0.161 120.433 120.500 0.157 0.000 2.328 15 R HA 0.108 4.448 4.340 0.000 0.000 0.200 15 R C 1.781 178.005 176.300 -0.128 0.000 0.983 15 R CA 0.724 56.821 56.100 -0.004 0.000 1.062 15 R CB -0.695 29.703 30.300 0.164 0.000 0.956 15 R HN 0.306 nan 8.270 nan 0.000 0.479 16 G N 0.486 109.187 108.800 -0.166 0.000 2.205 16 G HA2 -0.406 3.554 3.960 0.000 0.000 0.269 16 G HA3 -0.406 3.554 3.960 0.000 0.000 0.269 16 G C 0.409 175.162 174.900 -0.245 0.000 0.977 16 G CA 1.215 46.194 45.100 -0.201 0.000 0.652 16 G HN 0.544 nan 8.290 nan 0.000 0.539 17 T N -2.777 111.659 114.554 -0.197 0.000 2.852 17 T HA 0.721 5.071 4.350 0.000 0.000 0.281 17 T C 0.058 174.547 174.700 -0.352 0.000 0.993 17 T CA -0.378 61.619 62.100 -0.172 0.000 0.933 17 T CB 1.759 70.617 68.868 -0.016 0.000 1.187 17 T HN 0.383 nan 8.240 nan 0.000 0.559 18 Y N -1.655 118.670 120.300 0.042 0.000 2.669 18 Y HA 0.702 5.252 4.550 0.000 0.000 0.335 18 Y C 0.789 176.721 175.900 0.053 0.000 1.116 18 Y CA -0.245 57.882 58.100 0.045 0.000 1.081 18 Y CB 2.339 40.815 38.460 0.027 0.000 1.297 18 Y HN 1.277 nan 8.280 nan 0.000 0.484 19 G N 0.265 109.214 108.800 0.248 0.000 2.352 19 G HA2 0.002 3.962 3.960 0.000 0.000 0.283 19 G HA3 0.002 3.962 3.960 0.000 0.000 0.283 19 G C -0.224 174.724 174.900 0.080 0.000 1.308 19 G CA -0.378 44.807 45.100 0.142 0.000 0.892 19 G HN 0.603 nan 8.290 nan 0.000 0.504 20 K N -0.903 119.495 120.400 -0.004 0.000 2.052 20 K HA -0.179 4.141 4.320 0.000 0.000 0.215 20 K C 1.928 178.389 176.600 -0.233 0.000 1.053 20 K CA 2.587 58.765 56.287 -0.181 0.000 0.934 20 K CB -0.364 31.922 32.500 -0.358 0.000 0.717 20 K HN 0.494 nan 8.250 nan 0.000 0.450 21 Y N -0.523 119.805 120.300 0.047 0.000 2.578 21 Y HA 0.083 4.633 4.550 0.000 0.000 0.297 21 Y C 0.791 176.723 175.900 0.054 0.000 1.176 21 Y CA 0.288 58.414 58.100 0.042 0.000 1.315 21 Y CB 0.405 38.885 38.460 0.032 0.000 1.031 21 Y HN 0.007 nan 8.280 nan 0.000 0.524 22 R N 0.591 121.199 120.500 0.180 0.000 3.033 22 R HA 0.237 4.577 4.340 0.000 0.000 0.236 22 R C -3.379 173.067 176.300 0.243 0.000 1.774 22 R CA -1.621 54.587 56.100 0.180 0.000 1.401 22 R CB 0.726 31.109 30.300 0.138 0.000 1.539 22 R HN -0.083 nan 8.270 nan 0.000 0.618 23 P HA 0.092 nan 4.420 nan 0.000 0.269 23 P C -0.439 176.912 177.300 0.085 0.000 1.209 23 P CA -0.143 63.016 63.100 0.098 0.000 0.776 23 P CB 0.571 32.291 31.700 0.033 0.000 0.876 24 R N 2.437 122.880 120.500 -0.096 0.000 4.624 24 R HA 0.077 4.417 4.340 0.000 0.000 0.214 24 R C 0.200 176.409 176.300 -0.153 0.000 2.026 24 R CA 0.073 55.969 56.100 -0.339 0.000 1.676 24 R CB -0.815 29.193 30.300 -0.487 0.000 1.291 24 R HN 0.472 nan 8.270 nan 0.000 0.739 25 K N -0.995 119.376 120.400 -0.048 0.000 0.920 25 K HA -0.314 4.006 4.320 0.000 0.000 0.792 25 K C -0.433 176.148 176.600 -0.033 0.000 1.965 25 K CA 1.584 57.857 56.287 -0.023 0.000 1.409 25 K CB -0.202 32.284 32.500 -0.023 0.000 2.594 25 K HN 0.404 nan 8.250 nan 0.000 0.329 26 K N 0.000 120.387 120.400 -0.022 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