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 3d5a_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 0.000 174.816 174.900 -0.141 0.000 0.946 2 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 3 K N 0.252 120.537 120.400 -0.191 0.000 2.286 3 K HA -0.068 4.252 4.320 0.000 0.000 0.203 3 K C 2.302 178.592 176.600 -0.516 0.000 1.045 3 K CA 1.650 57.755 56.287 -0.303 0.000 0.935 3 K CB 0.307 32.566 32.500 -0.400 0.000 0.737 3 K HN 0.476 nan 8.250 nan 0.000 0.460 4 G N 0.815 109.359 108.800 -0.427 0.000 2.559 4 G HA2 -0.085 3.875 3.960 0.000 0.000 0.209 4 G HA3 -0.085 3.875 3.960 0.000 0.000 0.209 4 G C -0.225 174.550 174.900 -0.208 0.000 1.151 4 G CA -0.298 44.548 45.100 -0.422 0.000 0.824 4 G HN 0.141 nan 8.290 nan 0.000 0.543 5 D N 0.093 120.397 120.400 -0.160 0.000 2.752 5 D HA 0.002 4.642 4.640 0.000 0.000 0.225 5 D C 1.207 177.449 176.300 -0.097 0.000 1.104 5 D CA 0.383 54.310 54.000 -0.121 0.000 0.832 5 D CB 0.677 41.402 40.800 -0.125 0.000 1.161 5 D HN 0.167 nan 8.370 nan 0.000 0.505 6 R N 2.268 122.716 120.500 -0.085 0.000 2.335 6 R HA 0.106 4.446 4.340 0.000 0.000 0.223 6 R C 0.178 176.397 176.300 -0.134 0.000 0.940 6 R CA 0.267 56.334 56.100 -0.056 0.000 1.086 6 R CB 0.238 30.526 30.300 -0.021 0.000 1.073 6 R HN 0.312 nan 8.270 nan 0.000 0.504 7 R N -0.291 120.059 120.500 -0.251 0.000 2.635 7 R HA 0.105 4.445 4.340 0.000 0.000 0.393 7 R C -0.932 174.993 176.300 -0.625 0.000 1.070 7 R CA -0.095 55.648 56.100 -0.594 0.000 1.118 7 R CB 1.397 31.328 30.300 -0.616 0.000 1.341 7 R HN 0.129 nan 8.270 nan 0.000 0.628 8 T N -3.793 110.582 114.554 -0.298 0.000 2.838 8 T HA 0.358 4.708 4.350 0.000 0.000 0.292 8 T C 0.728 175.402 174.700 -0.042 0.000 1.113 8 T CA -1.002 61.005 62.100 -0.155 0.000 1.008 8 T CB 2.600 71.403 68.868 -0.108 0.000 1.259 8 T HN 0.031 nan 8.240 nan 0.000 0.520 9 R N 0.717 121.217 120.500 0.001 0.000 2.147 9 R HA 0.029 4.369 4.340 0.000 0.000 0.225 9 R C 2.289 178.591 176.300 0.003 0.000 1.120 9 R CA 1.817 57.929 56.100 0.020 0.000 0.891 9 R CB -0.563 29.750 30.300 0.021 0.000 0.822 9 R HN 0.701 nan 8.270 nan 0.000 0.433 10 R N -0.056 120.444 120.500 0.001 0.000 2.357 10 R HA -0.003 4.337 4.340 0.000 0.000 0.202 10 R C 2.034 178.357 176.300 0.039 0.000 1.047 10 R CA 0.645 56.754 56.100 0.016 0.000 1.034 10 R CB -0.313 29.993 30.300 0.010 0.000 0.875 10 R HN 0.563 nan 8.270 nan 0.000 0.473 11 G N 1.561 110.367 108.800 0.010 0.000 2.453 11 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 11 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 11 G C 1.249 176.211 174.900 0.103 0.000 1.201 11 G CA 0.662 45.774 45.100 0.019 0.000 0.784 11 G HN 0.175 nan 8.290 nan 0.000 0.545 12 K N -0.191 120.245 120.400 0.060 0.000 2.103 12 K HA 0.128 4.448 4.320 0.000 0.000 0.204 12 K C 2.290 178.908 176.600 0.029 0.000 1.052 12 K CA 0.275 56.597 56.287 0.058 0.000 0.945 12 K CB -0.347 32.169 32.500 0.027 0.000 0.722 12 K HN 0.229 nan 8.250 nan 0.000 0.443 13 I N -0.201 120.368 120.570 -0.001 0.000 2.194 13 I HA -0.264 3.906 4.170 0.000 0.000 0.246 13 I C 2.006 178.147 176.117 0.039 0.000 1.093 13 I CA 1.275 62.554 61.300 -0.035 0.000 1.355 13 I CB -0.461 37.522 38.000 -0.028 0.000 1.046 13 I HN 0.338 nan 8.210 nan 0.000 0.413 14 W N 1.692 122.956 121.300 -0.059 0.000 2.374 14 W HA -0.175 4.485 4.660 0.000 0.000 0.288 14 W C 2.411 178.911 176.519 -0.033 0.000 1.218 14 W CA 1.414 58.735 57.345 -0.041 0.000 1.245 14 W CB -0.116 29.323 29.460 -0.035 0.000 1.126 14 W HN -0.033 nan 8.180 nan 0.000 0.545 15 R N -0.145 120.348 120.500 -0.012 0.000 2.240 15 R HA 0.176 4.516 4.340 0.000 0.000 0.203 15 R C 1.498 177.681 176.300 -0.195 0.000 1.011 15 R CA 0.843 56.810 56.100 -0.222 0.000 1.007 15 R CB -0.463 29.866 30.300 0.049 0.000 0.911 15 R HN 0.249 nan 8.270 nan 0.000 0.468 16 G N 1.820 110.543 108.800 -0.129 0.000 2.142 16 G HA2 -0.261 3.699 3.960 0.000 0.000 0.225 16 G HA3 -0.261 3.699 3.960 0.000 0.000 0.225 16 G C 0.146 175.026 174.900 -0.033 0.000 1.015 16 G CA 0.391 45.432 45.100 -0.099 0.000 0.716 16 G HN 0.450 nan 8.290 nan 0.000 0.508 17 T N -3.875 110.662 114.554 -0.029 0.000 2.888 17 T HA 0.799 5.149 4.350 0.000 0.000 0.288 17 T C 0.611 175.307 174.700 -0.007 0.000 1.063 17 T CA -0.422 61.721 62.100 0.070 0.000 1.010 17 T CB 2.201 71.122 68.868 0.088 0.000 1.214 17 T HN 0.125 nan 8.240 nan 0.000 0.533 18 Y N 0.383 120.708 120.300 0.041 0.000 2.837 18 Y HA 0.628 5.178 4.550 -0.000 0.000 0.212 18 Y C 2.019 177.963 175.900 0.074 0.000 0.997 18 Y CA 0.764 58.895 58.100 0.051 0.000 1.530 18 Y CB -0.575 37.907 38.460 0.037 0.000 1.272 18 Y HN 1.277 nan 8.280 nan 0.000 0.480 19 G N 0.438 109.398 108.800 0.266 0.000 2.503 19 G HA2 -0.305 3.655 3.960 0.000 0.000 0.235 19 G HA3 -0.305 3.655 3.960 0.000 0.000 0.235 19 G C 0.781 175.770 174.900 0.149 0.000 1.179 19 G CA 0.349 45.558 45.100 0.182 0.000 0.944 19 G HN 0.409 nan 8.290 nan 0.000 0.580 20 K N -0.895 119.592 120.400 0.146 0.000 2.240 20 K HA 0.257 4.577 4.320 0.000 0.000 0.202 20 K C 2.316 178.901 176.600 -0.026 0.000 1.053 20 K CA 0.929 57.221 56.287 0.010 0.000 0.973 20 K CB 0.015 32.446 32.500 -0.115 0.000 0.924 20 K HN 0.493 nan 8.250 nan 0.000 0.477 21 Y N 1.082 121.409 120.300 0.044 0.000 2.574 21 Y HA 0.004 4.554 4.550 0.000 0.000 0.294 21 Y C 0.736 176.660 175.900 0.041 0.000 1.142 21 Y CA 0.469 58.590 58.100 0.036 0.000 1.314 21 Y CB 0.046 38.522 38.460 0.027 0.000 0.991 21 Y HN 0.000 nan 8.280 nan 0.000 0.555 22 R N 1.981 122.600 120.500 0.198 0.000 2.393 22 R HA 0.356 4.696 4.340 0.000 0.000 0.315 22 R C -3.093 173.317 176.300 0.183 0.000 0.952 22 R CA -2.701 53.491 56.100 0.153 0.000 0.842 22 R CB 0.578 30.942 30.300 0.106 0.000 1.163 22 R HN -0.228 nan 8.270 nan 0.000 0.450 23 P HA 0.025 nan 4.420 nan 0.000 0.261 23 P C -0.983 176.438 177.300 0.202 0.000 1.183 23 P CA 0.061 63.243 63.100 0.137 0.000 0.761 23 P CB 0.804 32.566 31.700 0.104 0.000 0.785 24 R N 2.725 123.281 120.500 0.093 0.000 2.888 24 R HA 0.474 4.814 4.340 0.000 0.000 0.266 24 R C 0.028 176.292 176.300 -0.060 0.000 1.020 24 R CA -0.879 55.202 56.100 -0.033 0.000 0.963 24 R CB 1.403 31.657 30.300 -0.077 0.000 1.197 24 R HN 0.220 nan 8.270 nan 0.000 0.481 25 K N 0.000 120.327 120.400 -0.121 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 25 K CB 0.000 32.446 32.500 -0.089 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543