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 2hgi_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 0.000 174.864 174.900 -0.060 0.000 0.946 2 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 3 K N -0.077 120.244 120.400 -0.132 0.000 2.305 3 K HA 0.079 4.399 4.320 0.000 0.000 0.199 3 K C 2.033 178.466 176.600 -0.279 0.000 1.047 3 K CA 1.043 57.213 56.287 -0.195 0.000 0.976 3 K CB 0.153 32.374 32.500 -0.465 0.000 0.765 3 K HN 0.509 nan 8.250 nan 0.000 0.474 4 G N 0.881 109.527 108.800 -0.257 0.000 3.088 4 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 4 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 4 G C 0.705 175.568 174.900 -0.062 0.000 1.159 4 G CA -0.134 44.845 45.100 -0.201 0.000 0.760 4 G HN 0.148 nan 8.290 nan 0.000 0.550 5 D N 1.865 122.242 120.400 -0.039 0.000 2.344 5 D HA -0.024 4.616 4.640 0.000 0.000 0.242 5 D C 2.232 178.562 176.300 0.049 0.000 1.159 5 D CA -0.231 53.768 54.000 -0.002 0.000 0.859 5 D CB -0.081 40.708 40.800 -0.017 0.000 0.925 5 D HN 0.461 nan 8.370 nan 0.000 0.510 6 R N 0.659 121.207 120.500 0.081 0.000 2.506 6 R HA -0.395 3.945 4.340 0.000 0.000 0.216 6 R C 1.999 178.412 176.300 0.188 0.000 0.900 6 R CA 2.229 58.435 56.100 0.178 0.000 0.778 6 R CB -1.700 28.711 30.300 0.186 0.000 0.885 6 R HN 0.319 nan 8.270 nan 0.000 0.408 7 R N 1.755 122.363 120.500 0.180 0.000 2.513 7 R HA -0.116 4.224 4.340 0.000 0.000 0.184 7 R C 1.140 177.641 176.300 0.335 0.000 0.867 7 R CA 1.680 57.962 56.100 0.304 0.000 0.885 7 R CB -1.908 28.580 30.300 0.313 0.000 0.651 7 R HN 0.465 nan 8.270 nan 0.000 0.489 8 T N -0.487 114.044 114.554 -0.039 0.000 2.914 8 T HA -0.035 4.315 4.350 0.000 0.000 0.412 8 T C 1.218 175.842 174.700 -0.126 0.000 1.085 8 T CA 0.002 61.829 62.100 -0.456 0.000 1.115 8 T CB 0.056 68.558 68.868 -0.611 0.000 1.248 8 T HN 0.388 nan 8.240 nan 0.000 0.513 9 R N 1.364 121.769 120.500 -0.158 0.000 2.597 9 R HA -0.235 4.105 4.340 0.000 0.000 0.191 9 R C 2.741 179.039 176.300 -0.002 0.000 0.925 9 R CA 2.503 58.567 56.100 -0.060 0.000 0.704 9 R CB -0.971 29.288 30.300 -0.067 0.000 0.764 9 R HN 0.826 nan 8.270 nan 0.000 0.414 10 R N -0.735 119.766 120.500 0.001 0.000 2.153 10 R HA -0.171 4.169 4.340 0.000 0.000 0.252 10 R C 2.203 178.564 176.300 0.102 0.000 1.158 10 R CA 1.654 57.778 56.100 0.040 0.000 0.975 10 R CB -1.357 28.953 30.300 0.016 0.000 0.871 10 R HN 0.548 nan 8.270 nan 0.000 0.450 11 G N 1.983 110.837 108.800 0.089 0.000 2.631 11 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 11 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 11 G C 1.328 176.364 174.900 0.226 0.000 1.214 11 G CA 1.393 46.592 45.100 0.165 0.000 0.785 11 G HN 0.231 nan 8.290 nan 0.000 0.596 12 K N -0.013 120.473 120.400 0.143 0.000 2.155 12 K HA 0.235 4.555 4.320 0.000 0.000 0.203 12 K C 2.269 178.886 176.600 0.028 0.000 1.052 12 K CA 0.152 56.488 56.287 0.082 0.000 0.948 12 K CB -0.608 31.925 32.500 0.054 0.000 0.728 12 K HN 0.407 nan 8.250 nan 0.000 0.448 13 I N -0.516 120.084 120.570 0.049 0.000 2.181 13 I HA -0.345 3.825 4.170 0.000 0.000 0.247 13 I C 1.879 178.036 176.117 0.067 0.000 1.081 13 I CA 1.650 62.968 61.300 0.031 0.000 1.340 13 I CB -0.011 38.020 38.000 0.052 0.000 1.036 13 I HN 0.378 nan 8.210 nan 0.000 0.417 14 W N 1.023 122.305 121.300 -0.030 0.000 2.560 14 W HA -0.042 4.618 4.660 0.000 0.000 0.303 14 W C 2.497 179.006 176.519 -0.016 0.000 1.151 14 W CA 0.546 57.878 57.345 -0.021 0.000 1.426 14 W CB -0.385 29.067 29.460 -0.012 0.000 1.135 14 W HN -0.185 nan 8.180 nan 0.000 0.522 15 R N 0.786 121.147 120.500 -0.232 0.000 2.196 15 R HA -0.190 4.150 4.340 0.000 0.000 0.259 15 R C 1.826 177.829 176.300 -0.495 0.000 1.154 15 R CA 2.022 57.827 56.100 -0.492 0.000 0.976 15 R CB -1.699 28.570 30.300 -0.052 0.000 0.888 15 R HN 0.563 nan 8.270 nan 0.000 0.453 16 G N 0.211 108.822 108.800 -0.315 0.000 2.149 16 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 16 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 16 G C 0.133 174.951 174.900 -0.136 0.000 1.018 16 G CA 0.724 45.678 45.100 -0.243 0.000 0.728 16 G HN 0.608 nan 8.290 nan 0.000 0.508 17 T N -2.902 111.587 114.554 -0.110 0.000 2.908 17 T HA 0.808 5.158 4.350 0.000 0.000 0.290 17 T C 0.356 175.073 174.700 0.029 0.000 1.034 17 T CA -0.693 61.421 62.100 0.023 0.000 1.010 17 T CB 2.514 71.398 68.868 0.026 0.000 1.068 17 T HN 0.207 nan 8.240 nan 0.000 0.481 18 Y N 0.990 121.287 120.300 -0.004 0.000 2.698 18 Y HA 0.706 5.256 4.550 0.000 0.000 0.185 18 Y C 2.108 178.014 175.900 0.010 0.000 1.078 18 Y CA 0.353 58.460 58.100 0.011 0.000 1.571 18 Y CB -0.610 37.851 38.460 0.002 0.000 1.086 18 Y HN 1.175 nan 8.280 nan 0.000 0.487 19 G N 0.519 109.439 108.800 0.198 0.000 2.543 19 G HA2 -0.409 3.551 3.960 0.000 0.000 0.286 19 G HA3 -0.409 3.551 3.960 0.000 0.000 0.286 19 G C 1.204 176.127 174.900 0.037 0.000 1.153 19 G CA 0.781 45.923 45.100 0.069 0.000 0.968 19 G HN 0.507 nan 8.290 nan 0.000 0.544 20 K N -0.329 120.043 120.400 -0.047 0.000 1.973 20 K HA 0.022 4.342 4.320 0.000 0.000 0.212 20 K C 1.281 177.875 176.600 -0.009 0.000 1.047 20 K CA 1.473 57.684 56.287 -0.127 0.000 0.937 20 K CB -0.205 32.071 32.500 -0.373 0.000 0.721 20 K HN 0.524 nan 8.250 nan 0.000 0.440 21 Y N 1.312 121.638 120.300 0.043 0.000 2.735 21 Y HA 0.223 4.773 4.550 0.000 0.000 0.354 21 Y C -0.686 175.235 175.900 0.035 0.000 1.288 21 Y CA -0.752 57.369 58.100 0.035 0.000 1.836 21 Y CB 0.216 38.695 38.460 0.030 0.000 1.920 21 Y HN 0.138 nan 8.280 nan 0.000 0.438 22 R N 1.647 122.265 120.500 0.196 0.000 6.670 22 R HA -0.049 4.291 4.340 0.000 0.000 0.263 22 R C -3.191 173.228 176.300 0.198 0.000 0.788 22 R CA -0.641 55.545 56.100 0.144 0.000 1.667 22 R CB -0.044 30.296 30.300 0.066 0.000 1.337 22 R HN 0.189 nan 8.270 nan 0.000 0.799 23 P HA 0.007 nan 4.420 nan 0.000 0.270 23 P C -0.102 177.356 177.300 0.264 0.000 1.223 23 P CA -0.277 62.915 63.100 0.153 0.000 0.785 23 P CB 0.621 32.380 31.700 0.098 0.000 0.923 24 R N 1.290 121.838 120.500 0.080 0.000 2.362 24 R HA 0.069 4.409 4.340 0.000 0.000 0.204 24 R C 0.637 176.904 176.300 -0.056 0.000 1.088 24 R CA 0.531 56.501 56.100 -0.217 0.000 1.121 24 R CB -0.898 29.182 30.300 -0.366 0.000 0.954 24 R HN 0.515 nan 8.270 nan 0.000 0.478 25 K N 0.000 120.479 120.400 0.132 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.356 56.287 0.114 0.000 0.838 25 K CB 0.000 32.544 32.500 0.073 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543