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 3kiq_1_u 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 0.000 174.762 174.900 -0.231 0.000 0.946 2 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 3 K N -0.573 119.636 120.400 -0.318 0.000 2.587 3 K HA -0.096 4.224 4.320 0.000 0.000 0.196 3 K C 1.720 177.836 176.600 -0.808 0.000 1.046 3 K CA 1.279 57.242 56.287 -0.539 0.000 0.930 3 K CB 0.028 32.008 32.500 -0.868 0.000 0.771 3 K HN 0.538 nan 8.250 nan 0.000 0.492 4 G N 0.063 108.543 108.800 -0.533 0.000 3.104 4 G HA2 -0.075 3.885 3.960 0.000 0.000 0.237 4 G HA3 -0.075 3.885 3.960 0.000 0.000 0.237 4 G C -0.296 174.472 174.900 -0.220 0.000 1.035 4 G CA -0.335 44.497 45.100 -0.446 0.000 0.844 4 G HN 0.088 nan 8.290 nan 0.000 0.531 5 D N 1.556 121.844 120.400 -0.187 0.000 2.383 5 D HA 0.122 4.762 4.640 0.000 0.000 0.245 5 D C 0.719 176.942 176.300 -0.128 0.000 1.263 5 D CA -0.259 53.655 54.000 -0.143 0.000 0.936 5 D CB 0.323 41.042 40.800 -0.134 0.000 1.053 5 D HN 0.158 nan 8.370 nan 0.000 0.507 6 R N 3.242 123.675 120.500 -0.110 0.000 4.739 6 R HA 0.107 4.447 4.340 0.000 0.000 0.203 6 R C 0.462 176.640 176.300 -0.205 0.000 2.125 6 R CA 0.282 56.328 56.100 -0.090 0.000 1.743 6 R CB 0.107 30.382 30.300 -0.040 0.000 1.271 6 R HN 0.180 nan 8.270 nan 0.000 0.746 7 R N -0.131 120.189 120.500 -0.300 0.000 2.430 7 R HA 0.049 4.389 4.340 0.000 0.000 0.325 7 R C -0.837 175.204 176.300 -0.431 0.000 1.048 7 R CA -0.094 55.587 56.100 -0.698 0.000 1.183 7 R CB 1.058 30.862 30.300 -0.826 0.000 1.406 7 R HN 0.291 nan 8.270 nan 0.000 0.694 8 T N -3.980 110.488 114.554 -0.144 0.000 2.769 8 T HA 0.293 4.643 4.350 0.000 0.000 0.306 8 T C 0.458 175.178 174.700 0.033 0.000 1.400 8 T CA -1.031 61.060 62.100 -0.015 0.000 1.007 8 T CB 2.375 71.219 68.868 -0.041 0.000 1.392 8 T HN -0.000 nan 8.240 nan 0.000 0.500 9 R N 0.859 121.387 120.500 0.046 0.000 2.127 9 R HA 0.027 4.367 4.340 0.000 0.000 0.228 9 R C 2.387 178.702 176.300 0.024 0.000 1.125 9 R CA 2.082 58.206 56.100 0.040 0.000 0.904 9 R CB -0.854 29.468 30.300 0.035 0.000 0.831 9 R HN 0.732 nan 8.270 nan 0.000 0.431 10 R N -0.406 120.105 120.500 0.020 0.000 2.159 10 R HA -0.073 4.267 4.340 0.000 0.000 0.237 10 R C 2.219 178.547 176.300 0.047 0.000 1.131 10 R CA 1.143 57.262 56.100 0.031 0.000 0.982 10 R CB -0.652 29.655 30.300 0.011 0.000 0.868 10 R HN 0.542 nan 8.270 nan 0.000 0.453 11 G N 1.570 110.377 108.800 0.011 0.000 2.604 11 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 11 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 11 G C 1.252 176.198 174.900 0.077 0.000 1.265 11 G CA 0.771 45.876 45.100 0.009 0.000 0.804 11 G HN 0.144 nan 8.290 nan 0.000 0.579 12 K N 0.097 120.520 120.400 0.038 0.000 2.362 12 K HA 0.161 4.481 4.320 0.000 0.000 0.200 12 K C 2.329 178.909 176.600 -0.033 0.000 1.046 12 K CA 0.331 56.627 56.287 0.014 0.000 0.952 12 K CB -0.230 32.262 32.500 -0.013 0.000 0.753 12 K HN 0.473 nan 8.250 nan 0.000 0.466 13 I N -1.509 119.059 120.570 -0.003 0.000 2.141 13 I HA -0.226 3.944 4.170 0.000 0.000 0.236 13 I C 2.019 178.159 176.117 0.038 0.000 1.071 13 I CA 1.086 62.369 61.300 -0.029 0.000 1.345 13 I CB -0.439 37.564 38.000 0.004 0.000 1.066 13 I HN 0.283 nan 8.210 nan 0.000 0.406 14 W N 2.397 123.658 121.300 -0.065 0.000 2.308 14 W HA -0.328 4.332 4.660 0.000 0.000 0.301 14 W C 2.616 179.106 176.519 -0.049 0.000 1.220 14 W CA 1.862 59.179 57.345 -0.048 0.000 1.240 14 W CB -0.147 29.290 29.460 -0.039 0.000 1.142 14 W HN -0.053 nan 8.180 nan 0.000 0.521 15 R N 0.313 120.921 120.500 0.180 0.000 2.061 15 R HA 0.052 4.392 4.340 0.000 0.000 0.230 15 R C 1.916 178.130 176.300 -0.145 0.000 1.140 15 R CA 2.405 58.516 56.100 0.018 0.000 0.940 15 R CB -1.065 29.319 30.300 0.139 0.000 0.839 15 R HN 0.313 nan 8.270 nan 0.000 0.429 16 G N -0.940 107.789 108.800 -0.118 0.000 2.135 16 G HA2 -0.198 3.762 3.960 0.000 0.000 0.183 16 G HA3 -0.198 3.762 3.960 0.000 0.000 0.183 16 G C -0.158 174.688 174.900 -0.090 0.000 1.004 16 G CA 0.280 45.302 45.100 -0.131 0.000 0.677 16 G HN 0.666 nan 8.290 nan 0.000 0.512 17 T N -2.009 112.482 114.554 -0.106 0.000 2.907 17 T HA 0.776 5.126 4.350 0.000 0.000 0.292 17 T C -0.604 174.046 174.700 -0.084 0.000 1.043 17 T CA -0.980 61.121 62.100 0.000 0.000 1.003 17 T CB 2.498 71.396 68.868 0.050 0.000 1.084 17 T HN 0.375 nan 8.240 nan 0.000 0.483 18 Y N -0.391 119.935 120.300 0.043 0.000 2.567 18 Y HA 0.852 5.402 4.550 -0.000 0.000 0.333 18 Y C 0.998 176.935 175.900 0.061 0.000 1.106 18 Y CA -0.123 58.008 58.100 0.051 0.000 1.157 18 Y CB 2.238 40.720 38.460 0.035 0.000 1.277 18 Y HN 1.232 nan 8.280 nan 0.000 0.490 19 G N 0.333 109.278 108.800 0.241 0.000 2.696 19 G HA2 0.109 4.069 3.960 0.000 0.000 0.151 19 G HA3 0.109 4.069 3.960 0.000 0.000 0.151 19 G C -0.042 174.933 174.900 0.126 0.000 1.197 19 G CA -0.439 44.764 45.100 0.173 0.000 1.053 19 G HN 0.480 nan 8.290 nan 0.000 0.546 20 K N -0.889 119.571 120.400 0.100 0.000 2.186 20 K HA 0.154 4.474 4.320 0.000 0.000 0.202 20 K C 1.524 178.000 176.600 -0.205 0.000 1.052 20 K CA 0.867 57.100 56.287 -0.090 0.000 0.965 20 K CB -0.111 32.253 32.500 -0.226 0.000 0.746 20 K HN 0.408 nan 8.250 nan 0.000 0.457 21 Y N 0.443 120.766 120.300 0.040 0.000 2.490 21 Y HA 0.214 4.764 4.550 0.000 0.000 0.281 21 Y C 0.305 176.228 175.900 0.038 0.000 1.174 21 Y CA 0.079 58.198 58.100 0.031 0.000 1.295 21 Y CB 0.527 39.000 38.460 0.021 0.000 1.062 21 Y HN -0.108 nan 8.280 nan 0.000 0.522 22 R N 0.834 121.429 120.500 0.160 0.000 2.912 22 R HA 0.276 4.616 4.340 0.000 0.000 0.278 22 R C -3.459 172.965 176.300 0.206 0.000 1.533 22 R CA -1.606 54.582 56.100 0.148 0.000 1.061 22 R CB 1.252 31.609 30.300 0.096 0.000 1.313 22 R HN -0.091 nan 8.270 nan 0.000 0.443 23 P HA 0.254 nan 4.420 nan 0.000 0.281 23 P C -0.736 176.665 177.300 0.169 0.000 1.249 23 P CA -0.554 62.623 63.100 0.129 0.000 0.810 23 P CB 0.731 32.465 31.700 0.056 0.000 1.008 24 R N 2.134 122.644 120.500 0.017 0.000 4.576 24 R HA 0.083 4.423 4.340 0.000 0.000 0.185 24 R C 0.273 176.534 176.300 -0.066 0.000 1.837 24 R CA 0.095 56.090 56.100 -0.175 0.000 1.520 24 R CB -0.912 29.163 30.300 -0.374 0.000 1.403 24 R HN 0.481 nan 8.270 nan 0.000 0.831 25 K N 0.000 120.416 120.400 0.026 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.301 56.287 0.023 0.000 0.838 25 K CB 0.000 32.506 32.500 0.010 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543