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 2hgr_1_X 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 0.000 174.940 174.900 0.066 0.000 0.946 2 G CA 0.000 45.111 45.100 0.018 0.000 0.502 3 K N -0.045 120.396 120.400 0.069 0.000 2.280 3 K HA -0.035 4.285 4.320 0.000 0.000 0.202 3 K C 2.187 179.028 176.600 0.401 0.000 1.047 3 K CA 1.246 57.688 56.287 0.259 0.000 0.942 3 K CB -0.317 32.229 32.500 0.077 0.000 0.739 3 K HN 0.570 nan 8.250 nan 0.000 0.457 4 G N 1.245 110.138 108.800 0.154 0.000 2.712 4 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 4 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 4 G C 0.880 175.878 174.900 0.162 0.000 1.142 4 G CA -0.046 45.161 45.100 0.179 0.000 0.789 4 G HN 0.231 nan 8.290 nan 0.000 0.535 5 D N 1.802 122.279 120.400 0.129 0.000 2.395 5 D HA -0.042 4.598 4.640 0.000 0.000 0.250 5 D C 2.262 178.638 176.300 0.126 0.000 1.203 5 D CA -0.132 53.926 54.000 0.096 0.000 0.872 5 D CB -0.199 40.637 40.800 0.061 0.000 0.941 5 D HN 0.496 nan 8.370 nan 0.000 0.504 6 R N 0.478 121.087 120.500 0.182 0.000 2.431 6 R HA -0.387 3.953 4.340 0.000 0.000 0.236 6 R C 1.783 178.165 176.300 0.137 0.000 0.999 6 R CA 2.067 58.269 56.100 0.171 0.000 0.876 6 R CB -1.534 28.857 30.300 0.151 0.000 0.940 6 R HN 0.286 nan 8.270 nan 0.000 0.433 7 R N 1.447 122.041 120.500 0.157 0.000 2.441 7 R HA -0.115 4.225 4.340 0.000 0.000 0.164 7 R C 1.356 177.835 176.300 0.299 0.000 0.734 7 R CA 1.641 57.899 56.100 0.264 0.000 1.129 7 R CB -1.948 28.489 30.300 0.229 0.000 0.574 7 R HN 0.530 nan 8.270 nan 0.000 0.555 8 T N -0.196 114.365 114.554 0.010 0.000 2.914 8 T HA -0.061 4.289 4.350 0.000 0.000 0.412 8 T C 1.234 175.804 174.700 -0.217 0.000 1.085 8 T CA -0.180 61.659 62.100 -0.434 0.000 1.115 8 T CB 0.136 68.793 68.868 -0.352 0.000 1.248 8 T HN 0.281 nan 8.240 nan 0.000 0.513 9 R N 1.507 121.860 120.500 -0.244 0.000 2.635 9 R HA -0.200 4.140 4.340 0.000 0.000 0.184 9 R C 2.766 179.041 176.300 -0.041 0.000 0.847 9 R CA 2.308 58.335 56.100 -0.122 0.000 0.772 9 R CB -1.113 29.124 30.300 -0.105 0.000 0.660 9 R HN 0.876 nan 8.270 nan 0.000 0.460 10 R N -0.522 119.969 120.500 -0.015 0.000 2.196 10 R HA -0.219 4.121 4.340 0.000 0.000 0.259 10 R C 2.129 178.483 176.300 0.090 0.000 1.154 10 R CA 1.905 58.025 56.100 0.034 0.000 0.976 10 R CB -1.613 28.708 30.300 0.035 0.000 0.888 10 R HN 0.518 nan 8.270 nan 0.000 0.453 11 G N 1.673 110.525 108.800 0.086 0.000 2.586 11 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 11 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 11 G C 1.338 176.291 174.900 0.088 0.000 1.216 11 G CA 1.406 46.593 45.100 0.146 0.000 0.786 11 G HN 0.269 nan 8.290 nan 0.000 0.583 12 K N -0.015 120.399 120.400 0.023 0.000 2.217 12 K HA 0.236 4.556 4.320 0.000 0.000 0.202 12 K C 2.244 178.793 176.600 -0.085 0.000 1.051 12 K CA 0.055 56.305 56.287 -0.062 0.000 0.952 12 K CB -0.450 32.041 32.500 -0.016 0.000 0.736 12 K HN 0.413 nan 8.250 nan 0.000 0.453 13 I N -0.351 120.210 120.570 -0.016 0.000 2.113 13 I HA -0.351 3.819 4.170 0.000 0.000 0.242 13 I C 2.018 178.161 176.117 0.043 0.000 1.057 13 I CA 1.854 63.155 61.300 0.000 0.000 1.314 13 I CB -0.097 37.926 38.000 0.038 0.000 1.022 13 I HN 0.411 nan 8.210 nan 0.000 0.408 14 W N 1.428 122.708 121.300 -0.033 0.000 2.488 14 W HA -0.071 4.589 4.660 0.000 0.000 0.304 14 W C 2.443 178.949 176.519 -0.021 0.000 1.175 14 W CA 0.627 57.958 57.345 -0.025 0.000 1.365 14 W CB -0.592 28.860 29.460 -0.014 0.000 1.131 14 W HN -0.136 nan 8.180 nan 0.000 0.520 15 R N 0.892 120.831 120.500 -0.935 0.000 2.190 15 R HA -0.196 4.144 4.340 0.000 0.000 0.255 15 R C 2.072 177.982 176.300 -0.650 0.000 1.143 15 R CA 2.257 57.677 56.100 -1.133 0.000 0.965 15 R CB -1.644 28.302 30.300 -0.589 0.000 0.889 15 R HN 0.628 nan 8.270 nan 0.000 0.448 16 G N -0.541 108.029 108.800 -0.383 0.000 2.157 16 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 16 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 16 G C 0.213 174.991 174.900 -0.204 0.000 0.982 16 G CA 0.632 45.584 45.100 -0.246 0.000 0.650 16 G HN 0.559 nan 8.290 nan 0.000 0.527 17 T N -1.645 112.787 114.554 -0.203 0.000 2.909 17 T HA 0.747 5.097 4.350 0.000 0.000 0.286 17 T C 0.664 175.326 174.700 -0.063 0.000 1.002 17 T CA -0.275 61.780 62.100 -0.076 0.000 1.074 17 T CB 2.173 70.995 68.868 -0.077 0.000 0.984 17 T HN 0.199 nan 8.240 nan 0.000 0.495 18 Y N 1.454 121.736 120.300 -0.030 0.000 2.793 18 Y HA 0.539 5.089 4.550 0.000 0.000 0.166 18 Y C 2.358 178.258 175.900 0.001 0.000 0.919 18 Y CA 0.424 58.521 58.100 -0.004 0.000 1.564 18 Y CB -0.850 37.605 38.460 -0.009 0.000 1.125 18 Y HN 1.026 nan 8.280 nan 0.000 0.432 19 G N 0.836 109.753 108.800 0.194 0.000 2.699 19 G HA2 -0.483 3.477 3.960 0.000 0.000 0.347 19 G HA3 -0.483 3.477 3.960 0.000 0.000 0.347 19 G C 1.388 176.318 174.900 0.049 0.000 1.225 19 G CA 1.339 46.480 45.100 0.067 0.000 0.973 19 G HN 0.424 nan 8.290 nan 0.000 0.551 20 K N -0.376 120.007 120.400 -0.028 0.000 2.217 20 K HA 0.063 4.383 4.320 0.000 0.000 0.202 20 K C 0.470 177.115 176.600 0.075 0.000 1.051 20 K CA 0.890 57.123 56.287 -0.090 0.000 0.952 20 K CB -0.041 32.267 32.500 -0.319 0.000 0.736 20 K HN 0.588 nan 8.250 nan 0.000 0.453 21 Y N 0.873 121.183 120.300 0.016 0.000 2.837 21 Y HA 0.322 4.872 4.550 0.000 0.000 0.356 21 Y C -0.926 174.973 175.900 -0.001 0.000 1.035 21 Y CA -1.131 56.971 58.100 0.004 0.000 1.165 21 Y CB 0.846 39.300 38.460 -0.010 0.000 1.147 21 Y HN -0.025 nan 8.280 nan 0.000 0.628 22 R N 1.983 122.593 120.500 0.183 0.000 8.347 22 R HA -0.050 4.290 4.340 0.000 0.000 0.252 22 R C -3.285 173.136 176.300 0.202 0.000 0.800 22 R CA -0.662 55.507 56.100 0.114 0.000 2.043 22 R CB -0.186 30.110 30.300 -0.007 0.000 1.174 22 R HN 0.211 nan 8.270 nan 0.000 0.991 23 P HA 0.006 nan 4.420 nan 0.000 0.268 23 P C -0.033 177.439 177.300 0.288 0.000 1.205 23 P CA -0.211 62.991 63.100 0.170 0.000 0.771 23 P CB 0.644 32.408 31.700 0.106 0.000 0.858 24 R N 1.737 122.290 120.500 0.088 0.000 2.369 24 R HA 0.043 4.383 4.340 0.000 0.000 0.200 24 R C 0.683 176.877 176.300 -0.176 0.000 1.046 24 R CA 0.614 56.542 56.100 -0.286 0.000 1.057 24 R CB -0.602 29.498 30.300 -0.334 0.000 0.888 24 R HN 0.536 nan 8.270 nan 0.000 0.474 25 K N 0.000 120.422 120.400 0.036 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.316 56.287 0.049 0.000 0.838 25 K CB 0.000 32.504 32.500 0.007 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543