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 2wrk_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 0.000 174.793 174.900 -0.178 0.000 0.946 2 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 3 K N 0.747 121.014 120.400 -0.223 0.000 2.397 3 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 3 K C 1.781 178.011 176.600 -0.616 0.000 1.043 3 K CA 1.293 57.345 56.287 -0.392 0.000 0.934 3 K CB -0.177 31.981 32.500 -0.571 0.000 0.743 3 K HN 0.345 nan 8.250 nan 0.000 0.485 4 G N 0.377 108.889 108.800 -0.480 0.000 3.502 4 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.267 4 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.267 4 G C -0.608 174.150 174.900 -0.237 0.000 1.090 4 G CA -0.336 44.501 45.100 -0.439 0.000 0.795 4 G HN 0.039 nan 8.290 nan 0.000 0.535 5 D N 0.698 120.991 120.400 -0.179 0.000 2.467 5 D HA 0.214 4.854 4.640 -0.000 0.000 0.220 5 D C 1.423 177.656 176.300 -0.112 0.000 1.103 5 D CA -0.510 53.411 54.000 -0.131 0.000 0.886 5 D CB 0.622 41.352 40.800 -0.117 0.000 1.025 5 D HN 0.065 nan 8.370 nan 0.000 0.514 6 R N 1.659 122.100 120.500 -0.099 0.000 2.388 6 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 6 R C 0.788 177.002 176.300 -0.143 0.000 1.156 6 R CA 0.824 56.877 56.100 -0.079 0.000 1.036 6 R CB 0.195 30.461 30.300 -0.057 0.000 0.847 6 R HN 0.202 nan 8.270 nan 0.000 0.483 7 R N 0.662 121.022 120.500 -0.234 0.000 2.694 7 R HA 0.066 4.406 4.340 -0.000 0.000 0.334 7 R C -0.213 175.870 176.300 -0.361 0.000 1.143 7 R CA 0.052 55.854 56.100 -0.497 0.000 1.073 7 R CB 0.887 30.795 30.300 -0.655 0.000 1.366 7 R HN 0.126 nan 8.270 nan 0.000 0.577 8 T N -4.326 110.166 114.554 -0.103 0.000 2.843 8 T HA 0.256 4.606 4.350 -0.000 0.000 0.302 8 T C 0.627 175.362 174.700 0.059 0.000 1.232 8 T CA -1.040 61.076 62.100 0.026 0.000 1.009 8 T CB 2.301 71.168 68.868 -0.003 0.000 1.254 8 T HN -0.035 nan 8.240 nan 0.000 0.504 9 R N 1.138 121.686 120.500 0.080 0.000 2.196 9 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 9 R C 2.380 178.703 176.300 0.038 0.000 1.113 9 R CA 2.535 58.670 56.100 0.059 0.000 0.899 9 R CB -0.995 29.334 30.300 0.048 0.000 0.863 9 R HN 0.791 nan 8.270 nan 0.000 0.430 10 R N -1.246 119.274 120.500 0.034 0.000 2.132 10 R HA -0.154 4.186 4.340 -0.000 0.000 0.233 10 R C 2.325 178.664 176.300 0.066 0.000 1.125 10 R CA 2.176 58.303 56.100 0.045 0.000 0.914 10 R CB -1.248 29.069 30.300 0.028 0.000 0.845 10 R HN 0.599 nan 8.270 nan 0.000 0.431 11 G N 0.522 109.336 108.800 0.022 0.000 2.550 11 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.222 11 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.222 11 G C 1.404 176.351 174.900 0.078 0.000 1.113 11 G CA 1.340 46.454 45.100 0.023 0.000 0.748 11 G HN 0.206 nan 8.290 nan 0.000 0.585 12 K N 0.085 120.512 120.400 0.045 0.000 2.103 12 K HA 0.195 4.515 4.320 -0.000 0.000 0.204 12 K C 2.389 178.986 176.600 -0.005 0.000 1.052 12 K CA 0.450 56.752 56.287 0.025 0.000 0.945 12 K CB -0.274 32.240 32.500 0.022 0.000 0.722 12 K HN 0.427 nan 8.250 nan 0.000 0.443 13 I N -1.367 119.210 120.570 0.011 0.000 2.110 13 I HA -0.245 3.925 4.170 -0.000 0.000 0.236 13 I C 1.846 177.992 176.117 0.048 0.000 1.068 13 I CA 1.251 62.541 61.300 -0.017 0.000 1.333 13 I CB -0.443 37.567 38.000 0.016 0.000 1.054 13 I HN 0.272 nan 8.210 nan 0.000 0.402 14 W N 1.822 123.086 121.300 -0.060 0.000 2.316 14 W HA -0.298 4.362 4.660 -0.000 0.000 0.279 14 W C 2.607 179.100 176.519 -0.043 0.000 1.208 14 W CA 1.674 58.993 57.345 -0.044 0.000 1.182 14 W CB -0.019 29.421 29.460 -0.035 0.000 1.134 14 W HN -0.016 nan 8.180 nan 0.000 0.560 15 R N -0.384 120.250 120.500 0.223 0.000 2.090 15 R HA 0.164 4.504 4.340 -0.000 0.000 0.219 15 R C 1.831 178.127 176.300 -0.006 0.000 1.100 15 R CA 1.636 57.818 56.100 0.137 0.000 0.991 15 R CB -0.510 29.868 30.300 0.130 0.000 0.893 15 R HN 0.097 nan 8.270 nan 0.000 0.443 16 G N -0.402 108.368 108.800 -0.051 0.000 2.144 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 16 G C 0.140 174.991 174.900 -0.083 0.000 0.988 16 G CA 0.419 45.464 45.100 -0.092 0.000 0.659 16 G HN 0.587 nan 8.290 nan 0.000 0.522 17 T N -2.127 112.377 114.554 -0.082 0.000 2.919 17 T HA 0.812 5.162 4.350 -0.000 0.000 0.282 17 T C -0.548 174.090 174.700 -0.103 0.000 1.020 17 T CA -0.961 61.150 62.100 0.018 0.000 0.994 17 T CB 2.341 71.257 68.868 0.080 0.000 1.180 17 T HN 0.508 nan 8.240 nan 0.000 0.566 18 Y N -1.376 118.951 120.300 0.046 0.000 2.545 18 Y HA 0.793 5.343 4.550 -0.000 0.000 0.348 18 Y C 0.645 176.581 175.900 0.061 0.000 1.002 18 Y CA -0.584 57.547 58.100 0.051 0.000 1.039 18 Y CB 2.502 40.983 38.460 0.037 0.000 1.271 18 Y HN 1.284 nan 8.280 nan 0.000 0.467 19 G N 0.569 109.512 108.800 0.237 0.000 2.490 19 G HA2 0.178 4.138 3.960 -0.000 0.000 0.308 19 G HA3 0.178 4.138 3.960 -0.000 0.000 0.308 19 G C -0.142 174.850 174.900 0.154 0.000 1.286 19 G CA -0.705 44.503 45.100 0.180 0.000 0.825 19 G HN 0.544 nan 8.290 nan 0.000 0.479 20 K N -1.143 119.338 120.400 0.134 0.000 2.144 20 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 20 K C 1.473 177.988 176.600 -0.142 0.000 1.047 20 K CA 2.194 58.474 56.287 -0.013 0.000 0.927 20 K CB -0.307 32.163 32.500 -0.049 0.000 0.716 20 K HN 0.461 nan 8.250 nan 0.000 0.454 21 Y N -0.369 119.953 120.300 0.037 0.000 2.490 21 Y HA 0.177 4.727 4.550 -0.000 0.000 0.281 21 Y C 0.467 176.387 175.900 0.034 0.000 1.174 21 Y CA 0.156 58.273 58.100 0.029 0.000 1.295 21 Y CB 0.539 39.011 38.460 0.020 0.000 1.062 21 Y HN -0.027 nan 8.280 nan 0.000 0.522 22 R N 0.683 121.274 120.500 0.152 0.000 3.107 22 R HA 0.256 4.596 4.340 -0.000 0.000 0.251 22 R C -3.357 173.045 176.300 0.169 0.000 1.818 22 R CA -1.671 54.505 56.100 0.127 0.000 1.228 22 R CB 0.826 31.180 30.300 0.090 0.000 1.459 22 R HN -0.115 nan 8.270 nan 0.000 0.520 23 P HA 0.005 nan 4.420 nan 0.000 0.266 23 P C -0.279 177.134 177.300 0.188 0.000 1.195 23 P CA -0.021 63.147 63.100 0.112 0.000 0.768 23 P CB 0.533 32.267 31.700 0.056 0.000 0.838 24 R N 2.611 123.172 120.500 0.102 0.000 2.526 24 R HA 0.002 4.342 4.340 -0.000 0.000 0.223 24 R C 0.116 176.410 176.300 -0.010 0.000 1.250 24 R CA 0.352 56.422 56.100 -0.048 0.000 1.227 24 R CB -0.748 29.355 30.300 -0.329 0.000 1.109 24 R HN 0.418 nan 8.270 nan 0.000 0.499 25 K N -2.499 117.942 120.400 0.068 0.000 9.183 25 K HA -0.179 4.141 4.320 -0.000 0.000 1.067 25 K C -1.615 174.995 176.600 0.017 0.000 2.559 25 K CA 0.677 56.993 56.287 0.048 0.000 1.118 25 K CB -0.601 31.923 32.500 0.041 0.000 1.854 25 K HN 0.196 nan 8.250 nan 0.000 0.380 26 K N 0.000 120.409 120.400 0.015 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