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 2wdm_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 0.000 174.808 174.900 -0.153 0.000 0.946 2 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 3 K N -0.505 119.748 120.400 -0.245 0.000 2.569 3 K HA 0.163 4.483 4.320 0.000 0.000 0.193 3 K C 1.472 177.765 176.600 -0.513 0.000 1.026 3 K CA 0.742 56.803 56.287 -0.376 0.000 1.093 3 K CB 0.346 32.474 32.500 -0.620 0.000 0.849 3 K HN 0.549 nan 8.250 nan 0.000 0.509 4 G N -0.130 108.471 108.800 -0.333 0.000 3.314 4 G HA2 -0.094 3.866 3.960 0.000 0.000 0.230 4 G HA3 -0.094 3.866 3.960 0.000 0.000 0.230 4 G C 0.269 175.089 174.900 -0.134 0.000 1.058 4 G CA -0.254 44.686 45.100 -0.267 0.000 0.926 4 G HN 0.120 nan 8.290 nan 0.000 0.564 5 D N 1.353 121.677 120.400 -0.126 0.000 2.490 5 D HA 0.058 4.698 4.640 0.000 0.000 0.255 5 D C 1.825 178.060 176.300 -0.109 0.000 1.248 5 D CA -0.130 53.807 54.000 -0.105 0.000 0.887 5 D CB -0.079 40.665 40.800 -0.094 0.000 0.978 5 D HN 0.247 nan 8.370 nan 0.000 0.491 6 R N -0.076 120.375 120.500 -0.081 0.000 2.373 6 R HA -0.300 4.040 4.340 0.000 0.000 0.175 6 R C 0.944 177.146 176.300 -0.163 0.000 0.903 6 R CA 2.124 58.177 56.100 -0.078 0.000 0.256 6 R CB -0.832 29.424 30.300 -0.072 0.000 0.628 6 R HN 0.300 nan 8.270 nan 0.000 0.234 7 R N 1.984 122.292 120.500 -0.321 0.000 4.885 7 R HA -0.052 4.288 4.340 0.000 0.000 0.170 7 R C 0.349 176.375 176.300 -0.456 0.000 2.294 7 R CA 0.967 56.621 56.100 -0.744 0.000 1.799 7 R CB -0.812 28.889 30.300 -0.998 0.000 1.269 7 R HN 0.513 nan 8.270 nan 0.000 0.786 8 T N -4.430 110.049 114.554 -0.125 0.000 2.612 8 T HA 0.297 4.647 4.350 0.000 0.000 0.296 8 T C 0.514 175.254 174.700 0.068 0.000 1.148 8 T CA -1.039 61.083 62.100 0.038 0.000 1.077 8 T CB 1.449 70.315 68.868 -0.004 0.000 1.591 8 T HN 0.126 nan 8.240 nan 0.000 0.479 9 R N 0.557 121.088 120.500 0.051 0.000 2.029 9 R HA 0.356 4.696 4.340 0.000 0.000 0.210 9 R C 2.507 178.816 176.300 0.015 0.000 1.272 9 R CA 1.363 57.481 56.100 0.031 0.000 0.998 9 R CB -1.047 29.269 30.300 0.027 0.000 0.823 9 R HN 0.698 nan 8.270 nan 0.000 0.481 10 R N 0.026 120.536 120.500 0.016 0.000 2.211 10 R HA -0.063 4.277 4.340 0.000 0.000 0.240 10 R C 2.147 178.478 176.300 0.052 0.000 1.144 10 R CA 1.217 57.335 56.100 0.030 0.000 0.992 10 R CB -0.669 29.641 30.300 0.017 0.000 0.869 10 R HN 0.544 nan 8.270 nan 0.000 0.462 11 G N 1.255 110.069 108.800 0.023 0.000 2.414 11 G HA2 -0.292 3.668 3.960 0.000 0.000 0.215 11 G HA3 -0.292 3.668 3.960 0.000 0.000 0.215 11 G C 1.436 176.384 174.900 0.079 0.000 1.188 11 G CA 0.620 45.735 45.100 0.026 0.000 0.783 11 G HN 0.167 nan 8.290 nan 0.000 0.537 12 K N 0.040 120.459 120.400 0.032 0.000 2.296 12 K HA 0.245 4.565 4.320 0.000 0.000 0.200 12 K C 2.378 178.967 176.600 -0.017 0.000 1.048 12 K CA 0.192 56.486 56.287 0.012 0.000 0.966 12 K CB -0.217 32.266 32.500 -0.029 0.000 0.754 12 K HN 0.398 nan 8.250 nan 0.000 0.466 13 I N -0.937 119.626 120.570 -0.011 0.000 2.179 13 I HA -0.263 3.907 4.170 0.000 0.000 0.242 13 I C 1.986 178.128 176.117 0.041 0.000 1.088 13 I CA 1.327 62.610 61.300 -0.029 0.000 1.357 13 I CB -0.379 37.623 38.000 0.003 0.000 1.051 13 I HN 0.322 nan 8.210 nan 0.000 0.409 14 W N 2.163 123.430 121.300 -0.055 0.000 2.333 14 W HA -0.249 4.411 4.660 0.000 0.000 0.316 14 W C 2.765 179.266 176.519 -0.031 0.000 1.215 14 W CA 1.580 58.903 57.345 -0.036 0.000 1.278 14 W CB -0.226 29.214 29.460 -0.032 0.000 1.154 14 W HN -0.120 nan 8.180 nan 0.000 0.486 15 R N 0.037 120.632 120.500 0.159 0.000 2.094 15 R HA -0.020 4.320 4.340 0.000 0.000 0.239 15 R C 1.948 178.167 176.300 -0.135 0.000 1.137 15 R CA 2.468 58.560 56.100 -0.014 0.000 0.943 15 R CB -1.057 29.308 30.300 0.109 0.000 0.850 15 R HN 0.393 nan 8.270 nan 0.000 0.433 16 G N -1.808 106.948 108.800 -0.073 0.000 2.175 16 G HA2 -0.221 3.739 3.960 0.000 0.000 0.182 16 G HA3 -0.221 3.739 3.960 0.000 0.000 0.182 16 G C 0.162 175.071 174.900 0.015 0.000 1.003 16 G CA 0.263 45.325 45.100 -0.064 0.000 0.666 16 G HN 0.579 nan 8.290 nan 0.000 0.506 17 T N -1.714 112.853 114.554 0.021 0.000 2.910 17 T HA 0.771 5.121 4.350 0.000 0.000 0.279 17 T C -0.500 174.257 174.700 0.094 0.000 0.989 17 T CA -0.830 61.353 62.100 0.137 0.000 0.968 17 T CB 2.165 71.096 68.868 0.104 0.000 1.135 17 T HN 0.312 nan 8.240 nan 0.000 0.562 18 Y N -1.144 119.176 120.300 0.033 0.000 2.485 18 Y HA 0.760 5.310 4.550 -0.000 0.000 0.345 18 Y C 0.699 176.632 175.900 0.055 0.000 0.998 18 Y CA -0.492 57.634 58.100 0.044 0.000 1.059 18 Y CB 2.450 40.929 38.460 0.032 0.000 1.234 18 Y HN 1.247 nan 8.280 nan 0.000 0.461 19 G N 0.758 109.685 108.800 0.211 0.000 2.634 19 G HA2 0.183 4.143 3.960 0.000 0.000 0.309 19 G HA3 0.183 4.143 3.960 0.000 0.000 0.309 19 G C -0.209 174.798 174.900 0.178 0.000 1.299 19 G CA -0.893 44.314 45.100 0.178 0.000 0.798 19 G HN 0.499 nan 8.290 nan 0.000 0.490 20 K N -1.224 119.291 120.400 0.191 0.000 2.362 20 K HA -0.106 4.214 4.320 0.000 0.000 0.202 20 K C 0.713 177.314 176.600 0.002 0.000 1.045 20 K CA 1.678 58.026 56.287 0.101 0.000 0.936 20 K CB -0.212 32.352 32.500 0.106 0.000 0.747 20 K HN 0.446 nan 8.250 nan 0.000 0.467 21 Y N -0.619 119.696 120.300 0.026 0.000 2.531 21 Y HA 0.265 4.815 4.550 0.000 0.000 0.249 21 Y C 0.237 176.140 175.900 0.005 0.000 1.168 21 Y CA -0.306 57.802 58.100 0.014 0.000 1.226 21 Y CB 0.855 39.319 38.460 0.008 0.000 1.177 21 Y HN -0.113 nan 8.280 nan 0.000 0.527 22 R N 0.898 121.481 120.500 0.139 0.000 2.734 22 R HA 0.276 4.616 4.340 0.000 0.000 0.242 22 R C -3.200 173.176 176.300 0.128 0.000 1.617 22 R CA -1.597 54.542 56.100 0.066 0.000 1.572 22 R CB 0.554 30.826 30.300 -0.047 0.000 1.477 22 R HN -0.059 nan 8.270 nan 0.000 0.707 23 P HA -0.080 nan 4.420 nan 0.000 0.266 23 P C -0.658 176.765 177.300 0.206 0.000 1.186 23 P CA 0.285 63.459 63.100 0.123 0.000 0.767 23 P CB 0.501 32.239 31.700 0.063 0.000 0.820 24 R N 3.095 123.696 120.500 0.168 0.000 3.235 24 R HA 0.173 4.513 4.340 0.000 0.000 0.232 24 R C 0.189 176.522 176.300 0.054 0.000 1.475 24 R CA -0.265 55.907 56.100 0.120 0.000 1.405 24 R CB -0.313 29.961 30.300 -0.044 0.000 1.266 24 R HN 0.506 nan 8.270 nan 0.000 0.650 25 K N -0.151 120.299 120.400 0.083 0.000 1.004 25 K HA -0.306 4.014 4.320 0.000 0.000 0.819 25 K C -1.065 175.554 176.600 0.031 0.000 2.144 25 K CA 1.385 57.700 56.287 0.048 0.000 1.464 25 K CB -0.127 32.387 32.500 0.022 0.000 2.730 25 K HN 0.509 nan 8.250 nan 0.000 0.209 26 K N 0.000 120.412 120.400 0.021 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