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 1n32_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 0.000 174.786 174.900 -0.190 0.000 0.946 2 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 3 K N -0.417 119.826 120.400 -0.262 0.000 2.304 3 K HA -0.115 4.205 4.320 0.000 0.000 0.204 3 K C 2.223 178.483 176.600 -0.567 0.000 1.044 3 K CA 1.629 57.663 56.287 -0.422 0.000 0.932 3 K CB -0.138 31.889 32.500 -0.789 0.000 0.735 3 K HN 0.492 nan 8.250 nan 0.000 0.468 4 G N 0.608 109.123 108.800 -0.475 0.000 2.650 4 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 4 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 4 G C 0.127 174.894 174.900 -0.222 0.000 1.136 4 G CA -0.134 44.721 45.100 -0.408 0.000 0.789 4 G HN 0.146 nan 8.290 nan 0.000 0.536 5 D N 0.559 120.855 120.400 -0.174 0.000 2.374 5 D HA 0.112 4.752 4.640 0.000 0.000 0.240 5 D C 1.637 177.873 176.300 -0.106 0.000 1.229 5 D CA -0.357 53.564 54.000 -0.131 0.000 0.895 5 D CB 0.665 41.387 40.800 -0.131 0.000 1.046 5 D HN 0.185 nan 8.370 nan 0.000 0.498 6 R N 3.757 124.206 120.500 -0.085 0.000 2.113 6 R HA -0.198 4.142 4.340 0.000 0.000 0.244 6 R C 0.981 177.216 176.300 -0.110 0.000 1.142 6 R CA 1.374 57.443 56.100 -0.051 0.000 0.953 6 R CB 0.102 30.382 30.300 -0.034 0.000 0.860 6 R HN 0.361 nan 8.270 nan 0.000 0.438 7 R N 0.975 121.325 120.500 -0.251 0.000 4.306 7 R HA 0.142 4.482 4.340 0.000 0.000 0.266 7 R C -1.053 174.775 176.300 -0.786 0.000 1.624 7 R CA 0.034 55.760 56.100 -0.623 0.000 1.487 7 R CB 0.384 30.213 30.300 -0.786 0.000 1.441 7 R HN 0.169 nan 8.270 nan 0.000 0.750 8 T N -3.083 111.286 114.554 -0.309 0.000 2.843 8 T HA 0.290 4.640 4.350 0.000 0.000 0.302 8 T C 0.494 175.216 174.700 0.036 0.000 1.232 8 T CA -1.125 60.904 62.100 -0.118 0.000 1.009 8 T CB 2.142 70.950 68.868 -0.099 0.000 1.254 8 T HN 0.195 nan 8.240 nan 0.000 0.504 9 R N 1.073 121.623 120.500 0.084 0.000 2.171 9 R HA -0.061 4.279 4.340 0.000 0.000 0.226 9 R C 2.538 178.872 176.300 0.055 0.000 1.113 9 R CA 2.407 58.559 56.100 0.087 0.000 0.887 9 R CB -0.884 29.460 30.300 0.073 0.000 0.830 9 R HN 0.788 nan 8.270 nan 0.000 0.432 10 R N -0.686 119.839 120.500 0.040 0.000 2.113 10 R HA -0.155 4.185 4.340 0.000 0.000 0.244 10 R C 2.195 178.537 176.300 0.071 0.000 1.142 10 R CA 2.144 58.272 56.100 0.046 0.000 0.953 10 R CB -1.058 29.257 30.300 0.026 0.000 0.860 10 R HN 0.532 nan 8.270 nan 0.000 0.438 11 G N 0.648 109.469 108.800 0.034 0.000 2.469 11 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 11 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 11 G C 1.399 176.371 174.900 0.120 0.000 1.150 11 G CA 1.149 46.279 45.100 0.049 0.000 0.763 11 G HN 0.252 nan 8.290 nan 0.000 0.561 12 K N 0.394 120.835 120.400 0.068 0.000 2.002 12 K HA 0.060 4.380 4.320 0.000 0.000 0.209 12 K C 2.464 179.060 176.600 -0.006 0.000 1.048 12 K CA 0.847 57.157 56.287 0.038 0.000 0.930 12 K CB -0.510 32.008 32.500 0.031 0.000 0.714 12 K HN 0.408 nan 8.250 nan 0.000 0.438 13 I N -0.994 119.574 120.570 -0.002 0.000 2.118 13 I HA -0.323 3.847 4.170 0.000 0.000 0.241 13 I C 2.118 178.244 176.117 0.015 0.000 1.070 13 I CA 1.761 63.041 61.300 -0.034 0.000 1.327 13 I CB -0.425 37.585 38.000 0.016 0.000 1.034 13 I HN 0.357 nan 8.210 nan 0.000 0.405 14 W N 1.882 123.141 121.300 -0.067 0.000 2.333 14 W HA -0.246 4.414 4.660 -0.000 0.000 0.316 14 W C 2.646 179.132 176.519 -0.055 0.000 1.215 14 W CA 1.598 58.911 57.345 -0.052 0.000 1.278 14 W CB -0.231 29.205 29.460 -0.040 0.000 1.154 14 W HN -0.099 nan 8.180 nan 0.000 0.486 15 R N 0.012 120.657 120.500 0.243 0.000 2.346 15 R HA 0.062 4.402 4.340 0.000 0.000 0.199 15 R C 1.798 178.040 176.300 -0.096 0.000 1.015 15 R CA 0.867 57.010 56.100 0.072 0.000 1.058 15 R CB -0.783 29.641 30.300 0.206 0.000 0.921 15 R HN 0.403 nan 8.270 nan 0.000 0.475 16 G N 0.006 108.718 108.800 -0.147 0.000 2.270 16 G HA2 -0.430 3.530 3.960 0.000 0.000 0.268 16 G HA3 -0.430 3.530 3.960 0.000 0.000 0.268 16 G C 0.492 175.248 174.900 -0.241 0.000 0.982 16 G CA 1.133 46.120 45.100 -0.189 0.000 0.628 16 G HN 0.566 nan 8.290 nan 0.000 0.544 17 T N -2.228 112.218 114.554 -0.179 0.000 2.801 17 T HA 0.623 4.973 4.350 0.000 0.000 0.324 17 T C 0.156 174.621 174.700 -0.392 0.000 1.088 17 T CA 0.298 62.301 62.100 -0.161 0.000 0.975 17 T CB 1.221 70.088 68.868 -0.003 0.000 1.316 17 T HN 0.587 nan 8.240 nan 0.000 0.533 18 Y N -1.881 118.446 120.300 0.046 0.000 2.615 18 Y HA 0.678 5.228 4.550 0.000 0.000 0.341 18 Y C 0.674 176.607 175.900 0.056 0.000 1.089 18 Y CA -0.392 57.737 58.100 0.048 0.000 1.049 18 Y CB 2.329 40.807 38.460 0.029 0.000 1.296 18 Y HN 1.247 nan 8.280 nan 0.000 0.470 19 G N 0.417 109.359 108.800 0.238 0.000 2.336 19 G HA2 0.066 4.026 3.960 0.000 0.000 0.286 19 G HA3 0.066 4.026 3.960 0.000 0.000 0.286 19 G C -0.376 174.571 174.900 0.078 0.000 1.269 19 G CA -0.517 44.670 45.100 0.145 0.000 0.873 19 G HN 0.561 nan 8.290 nan 0.000 0.494 20 K N -1.051 119.345 120.400 -0.006 0.000 2.152 20 K HA -0.062 4.258 4.320 0.000 0.000 0.206 20 K C 1.567 177.992 176.600 -0.290 0.000 1.048 20 K CA 1.949 58.118 56.287 -0.196 0.000 0.933 20 K CB -0.268 32.012 32.500 -0.367 0.000 0.721 20 K HN 0.471 nan 8.250 nan 0.000 0.447 21 Y N -0.376 119.951 120.300 0.045 0.000 2.490 21 Y HA 0.165 4.715 4.550 0.000 0.000 0.281 21 Y C 0.411 176.340 175.900 0.048 0.000 1.174 21 Y CA 0.032 58.155 58.100 0.039 0.000 1.295 21 Y CB 0.605 39.082 38.460 0.029 0.000 1.062 21 Y HN -0.088 nan 8.280 nan 0.000 0.522 22 R N 0.612 121.208 120.500 0.161 0.000 3.179 22 R HA 0.231 4.571 4.340 0.000 0.000 0.231 22 R C -3.402 173.023 176.300 0.208 0.000 1.796 22 R CA -1.502 54.693 56.100 0.159 0.000 1.233 22 R CB 0.757 31.131 30.300 0.122 0.000 1.545 22 R HN -0.058 nan 8.270 nan 0.000 0.552 23 P HA 0.138 nan 4.420 nan 0.000 0.272 23 P C 0.301 177.674 177.300 0.121 0.000 1.230 23 P CA -0.442 62.717 63.100 0.098 0.000 0.788 23 P CB 0.730 32.451 31.700 0.036 0.000 0.949 24 R N 1.417 121.910 120.500 -0.011 0.000 2.115 24 R HA 0.033 4.373 4.340 0.000 0.000 0.226 24 R C 0.650 176.921 176.300 -0.049 0.000 1.100 24 R CA 1.114 57.124 56.100 -0.150 0.000 0.980 24 R CB -0.496 29.655 30.300 -0.249 0.000 0.875 24 R HN 0.567 nan 8.270 nan 0.000 0.445 25 K N 0.000 120.389 120.400 -0.019 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 25 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543