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 2wdg_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 0.000 174.784 174.900 -0.193 0.000 0.946 2 G CA 0.000 45.020 45.100 -0.132 0.000 0.502 3 K N 0.278 120.514 120.400 -0.273 0.000 2.678 3 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 3 K C 1.595 177.804 176.600 -0.652 0.000 1.031 3 K CA 0.944 56.956 56.287 -0.459 0.000 0.961 3 K CB -0.105 31.970 32.500 -0.707 0.000 0.793 3 K HN 0.472 nan 8.250 nan 0.000 0.492 4 G N 0.518 109.076 108.800 -0.404 0.000 2.826 4 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.197 4 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.197 4 G C -0.288 174.504 174.900 -0.181 0.000 1.072 4 G CA -0.337 44.554 45.100 -0.348 0.000 0.733 4 G HN 0.228 nan 8.290 nan 0.000 0.674 5 D N 0.819 121.130 120.400 -0.149 0.000 2.368 5 D HA 0.167 4.807 4.640 -0.000 0.000 0.268 5 D C 1.776 178.008 176.300 -0.113 0.000 1.298 5 D CA -0.099 53.830 54.000 -0.118 0.000 0.938 5 D CB 0.641 41.376 40.800 -0.109 0.000 1.101 5 D HN 0.191 nan 8.370 nan 0.000 0.509 6 R N 2.864 123.305 120.500 -0.099 0.000 2.113 6 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 6 R C 1.237 177.435 176.300 -0.169 0.000 1.142 6 R CA 1.189 57.236 56.100 -0.088 0.000 0.953 6 R CB -0.263 29.994 30.300 -0.070 0.000 0.860 6 R HN 0.430 nan 8.270 nan 0.000 0.438 7 R N 1.733 122.057 120.500 -0.292 0.000 3.425 7 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 7 R C 0.211 176.295 176.300 -0.359 0.000 1.890 7 R CA 0.782 56.522 56.100 -0.600 0.000 1.589 7 R CB -0.777 29.116 30.300 -0.677 0.000 1.095 7 R HN 0.419 nan 8.270 nan 0.000 0.547 8 T N -4.894 109.577 114.554 -0.138 0.000 2.654 8 T HA 0.325 4.675 4.350 -0.000 0.000 0.289 8 T C 0.645 175.358 174.700 0.022 0.000 1.062 8 T CA -1.074 61.019 62.100 -0.012 0.000 1.041 8 T CB 1.743 70.592 68.868 -0.031 0.000 1.417 8 T HN -0.044 nan 8.240 nan 0.000 0.510 9 R N 0.473 120.988 120.500 0.026 0.000 2.072 9 R HA 0.248 4.588 4.340 -0.000 0.000 0.221 9 R C 2.597 178.900 176.300 0.005 0.000 1.166 9 R CA 1.594 57.703 56.100 0.015 0.000 0.917 9 R CB -0.934 29.374 30.300 0.013 0.000 0.815 9 R HN 0.719 nan 8.270 nan 0.000 0.444 10 R N -0.351 120.154 120.500 0.008 0.000 2.170 10 R HA -0.063 4.277 4.340 -0.000 0.000 0.242 10 R C 2.198 178.530 176.300 0.052 0.000 1.145 10 R CA 1.191 57.311 56.100 0.032 0.000 0.984 10 R CB -0.653 29.651 30.300 0.006 0.000 0.869 10 R HN 0.487 nan 8.270 nan 0.000 0.455 11 G N 1.165 109.967 108.800 0.002 0.000 2.450 11 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 11 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 11 G C 1.521 176.460 174.900 0.064 0.000 1.130 11 G CA 0.778 45.877 45.100 -0.002 0.000 0.760 11 G HN 0.162 nan 8.290 nan 0.000 0.557 12 K N -0.325 120.096 120.400 0.035 0.000 2.335 12 K HA 0.372 4.692 4.320 -0.000 0.000 0.195 12 K C 2.292 178.886 176.600 -0.011 0.000 1.058 12 K CA -0.053 56.243 56.287 0.015 0.000 0.988 12 K CB -0.098 32.383 32.500 -0.033 0.000 0.880 12 K HN 0.306 nan 8.250 nan 0.000 0.513 13 I N -0.820 119.747 120.570 -0.004 0.000 2.286 13 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 13 I C 1.820 177.977 176.117 0.067 0.000 1.115 13 I CA 1.135 62.425 61.300 -0.018 0.000 1.392 13 I CB -0.189 37.815 38.000 0.006 0.000 1.065 13 I HN 0.280 nan 8.210 nan 0.000 0.418 14 W N 1.898 123.166 121.300 -0.052 0.000 2.413 14 W HA -0.181 4.479 4.660 0.000 0.000 0.315 14 W C 2.761 179.265 176.519 -0.025 0.000 1.186 14 W CA 1.234 58.560 57.345 -0.032 0.000 1.326 14 W CB -0.218 29.224 29.460 -0.029 0.000 1.153 14 W HN -0.137 nan 8.180 nan 0.000 0.489 15 R N 0.520 121.205 120.500 0.308 0.000 2.211 15 R HA -0.055 4.285 4.340 -0.000 0.000 0.240 15 R C 1.586 177.889 176.300 0.005 0.000 1.144 15 R CA 1.692 57.890 56.100 0.163 0.000 0.992 15 R CB -0.884 29.523 30.300 0.178 0.000 0.869 15 R HN 0.317 nan 8.270 nan 0.000 0.462 16 G N -0.477 108.318 108.800 -0.010 0.000 2.160 16 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 16 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 16 G C 0.066 175.007 174.900 0.069 0.000 1.022 16 G CA 0.651 45.747 45.100 -0.007 0.000 0.741 16 G HN 0.604 nan 8.290 nan 0.000 0.508 17 T N -3.139 111.453 114.554 0.063 0.000 2.858 17 T HA 0.817 5.167 4.350 -0.000 0.000 0.285 17 T C -0.593 174.185 174.700 0.130 0.000 1.052 17 T CA -1.036 61.161 62.100 0.161 0.000 1.009 17 T CB 2.509 71.445 68.868 0.114 0.000 1.241 17 T HN 0.450 nan 8.240 nan 0.000 0.542 18 Y N -1.397 118.928 120.300 0.043 0.000 2.634 18 Y HA 0.829 5.379 4.550 -0.000 0.000 0.340 18 Y C 0.769 176.707 175.900 0.063 0.000 1.058 18 Y CA -0.090 58.040 58.100 0.051 0.000 1.081 18 Y CB 2.349 40.832 38.460 0.038 0.000 1.295 18 Y HN 1.313 nan 8.280 nan 0.000 0.487 19 G N 0.262 109.208 108.800 0.244 0.000 2.356 19 G HA2 0.075 4.035 3.960 -0.000 0.000 0.281 19 G HA3 0.075 4.035 3.960 -0.000 0.000 0.281 19 G C -0.128 174.872 174.900 0.166 0.000 1.246 19 G CA -0.371 44.840 45.100 0.186 0.000 0.889 19 G HN 0.528 nan 8.290 nan 0.000 0.486 20 K N -0.966 119.539 120.400 0.176 0.000 2.103 20 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 20 K C 1.402 177.977 176.600 -0.041 0.000 1.048 20 K CA 1.998 58.318 56.287 0.054 0.000 0.930 20 K CB -0.285 32.227 32.500 0.021 0.000 0.716 20 K HN 0.422 nan 8.250 nan 0.000 0.444 21 Y N -0.072 120.242 120.300 0.023 0.000 2.470 21 Y HA 0.259 4.809 4.550 -0.000 0.000 0.284 21 Y C 0.136 176.035 175.900 -0.001 0.000 1.188 21 Y CA -0.057 58.049 58.100 0.010 0.000 1.269 21 Y CB 0.556 39.018 38.460 0.003 0.000 1.094 21 Y HN -0.047 nan 8.280 nan 0.000 0.518 22 R N 0.598 121.175 120.500 0.129 0.000 3.189 22 R HA 0.210 4.550 4.340 -0.000 0.000 0.222 22 R C -3.480 172.900 176.300 0.134 0.000 1.735 22 R CA -1.265 54.868 56.100 0.055 0.000 1.129 22 R CB 0.838 31.102 30.300 -0.060 0.000 1.549 22 R HN -0.017 nan 8.270 nan 0.000 0.525 23 P HA 0.217 nan 4.420 nan 0.000 0.274 23 P C -0.274 177.189 177.300 0.273 0.000 1.246 23 P CA -0.386 62.818 63.100 0.173 0.000 0.795 23 P CB 0.651 32.402 31.700 0.085 0.000 1.006 24 R N 0.943 121.561 120.500 0.197 0.000 2.480 24 R HA 0.230 4.570 4.340 -0.000 0.000 0.277 24 R C 0.114 176.456 176.300 0.070 0.000 1.008 24 R CA -0.212 55.965 56.100 0.128 0.000 1.090 24 R CB -0.284 29.952 30.300 -0.107 0.000 1.234 24 R HN 0.471 nan 8.270 nan 0.000 0.549 25 K N -0.615 119.830 120.400 0.076 0.000 5.816 25 K HA -0.190 4.130 4.320 -0.000 0.000 0.946 25 K C -1.279 175.337 176.600 0.026 0.000 2.373 25 K CA 0.780 57.094 56.287 0.045 0.000 1.325 25 K CB -0.397 32.126 32.500 0.038 0.000 2.481 25 K HN 0.231 nan 8.250 nan 0.000 0.258 26 K N 0.000 120.410 120.400 0.017 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