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 2hgp_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 0.000 174.870 174.900 -0.049 0.000 0.946 2 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 3 K N -0.027 120.319 120.400 -0.090 0.000 2.360 3 K HA -0.047 4.273 4.320 0.000 0.000 0.201 3 K C 2.043 178.598 176.600 -0.074 0.000 1.046 3 K CA 1.364 57.613 56.287 -0.063 0.000 0.940 3 K CB -0.432 31.877 32.500 -0.318 0.000 0.748 3 K HN 0.565 nan 8.250 nan 0.000 0.465 4 G N 0.469 109.175 108.800 -0.156 0.000 2.986 4 G HA2 -0.119 3.841 3.960 0.000 0.000 0.213 4 G HA3 -0.119 3.841 3.960 0.000 0.000 0.213 4 G C 1.042 175.945 174.900 0.004 0.000 1.156 4 G CA -0.180 44.861 45.100 -0.098 0.000 0.763 4 G HN 0.224 nan 8.290 nan 0.000 0.547 5 D N 2.047 122.442 120.400 -0.008 0.000 2.311 5 D HA -0.193 4.447 4.640 0.000 0.000 0.212 5 D C 2.314 178.619 176.300 0.007 0.000 0.972 5 D CA 1.142 55.133 54.000 -0.016 0.000 0.887 5 D CB 0.157 40.934 40.800 -0.040 0.000 0.915 5 D HN 0.542 nan 8.370 nan 0.000 0.497 6 R N -0.297 120.249 120.500 0.077 0.000 1.439 6 R HA -0.428 3.912 4.340 0.000 0.000 0.054 6 R C 1.967 178.277 176.300 0.017 0.000 0.951 6 R CA 2.653 58.826 56.100 0.121 0.000 1.466 6 R CB -2.196 28.191 30.300 0.144 0.000 0.473 6 R HN 0.315 nan 8.270 nan 0.000 0.556 7 R N 2.028 122.504 120.500 -0.039 0.000 2.205 7 R HA -0.104 4.236 4.340 0.000 0.000 0.221 7 R C 1.456 177.405 176.300 -0.585 0.000 1.101 7 R CA 1.997 58.015 56.100 -0.137 0.000 0.869 7 R CB -1.639 28.605 30.300 -0.093 0.000 0.815 7 R HN 0.717 nan 8.270 nan 0.000 0.434 8 T N -1.038 113.065 114.554 -0.752 0.000 3.092 8 T HA 0.151 4.501 4.350 0.000 0.000 0.374 8 T C 1.148 175.599 174.700 -0.415 0.000 1.190 8 T CA -0.472 61.037 62.100 -0.984 0.000 1.021 8 T CB 0.218 68.757 68.868 -0.547 0.000 1.556 8 T HN 0.200 nan 8.240 nan 0.000 0.540 9 R N 1.432 121.793 120.500 -0.232 0.000 2.635 9 R HA -0.188 4.152 4.340 0.000 0.000 0.184 9 R C 2.752 179.026 176.300 -0.043 0.000 0.847 9 R CA 2.311 58.362 56.100 -0.081 0.000 0.772 9 R CB -1.080 29.194 30.300 -0.043 0.000 0.660 9 R HN 0.841 nan 8.270 nan 0.000 0.460 10 R N -0.449 120.037 120.500 -0.022 0.000 2.227 10 R HA -0.246 4.094 4.340 0.000 0.000 0.259 10 R C 2.106 178.450 176.300 0.075 0.000 1.139 10 R CA 1.998 58.109 56.100 0.020 0.000 0.969 10 R CB -1.819 28.481 30.300 -0.000 0.000 0.903 10 R HN 0.525 nan 8.270 nan 0.000 0.452 11 G N 1.631 110.454 108.800 0.038 0.000 2.679 11 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 11 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 11 G C 1.336 176.309 174.900 0.121 0.000 1.267 11 G CA 1.489 46.651 45.100 0.103 0.000 0.799 11 G HN 0.281 nan 8.290 nan 0.000 0.606 12 K N 0.040 120.451 120.400 0.020 0.000 2.148 12 K HA 0.173 4.493 4.320 0.000 0.000 0.204 12 K C 2.264 178.835 176.600 -0.048 0.000 1.050 12 K CA 0.304 56.582 56.287 -0.016 0.000 0.942 12 K CB -0.582 31.929 32.500 0.018 0.000 0.724 12 K HN 0.443 nan 8.250 nan 0.000 0.446 13 I N -0.476 120.095 120.570 0.001 0.000 2.113 13 I HA -0.352 3.818 4.170 0.000 0.000 0.242 13 I C 2.026 178.156 176.117 0.022 0.000 1.057 13 I CA 1.862 63.162 61.300 0.001 0.000 1.314 13 I CB -0.100 37.923 38.000 0.038 0.000 1.022 13 I HN 0.395 nan 8.210 nan 0.000 0.408 14 W N 1.674 122.941 121.300 -0.055 0.000 2.444 14 W HA -0.124 4.536 4.660 0.000 0.000 0.308 14 W C 2.532 179.027 176.519 -0.040 0.000 1.183 14 W CA 0.922 58.240 57.345 -0.045 0.000 1.340 14 W CB -0.497 28.942 29.460 -0.036 0.000 1.138 14 W HN -0.087 nan 8.180 nan 0.000 0.510 15 R N 0.647 120.686 120.500 -0.770 0.000 2.165 15 R HA -0.181 4.159 4.340 0.000 0.000 0.254 15 R C 2.026 177.923 176.300 -0.672 0.000 1.153 15 R CA 2.095 57.585 56.100 -1.017 0.000 0.971 15 R CB -1.644 28.396 30.300 -0.433 0.000 0.878 15 R HN 0.591 nan 8.270 nan 0.000 0.449 16 G N -0.196 108.353 108.800 -0.419 0.000 2.157 16 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 16 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 16 G C 0.252 174.997 174.900 -0.259 0.000 0.982 16 G CA 0.621 45.535 45.100 -0.309 0.000 0.650 16 G HN 0.589 nan 8.290 nan 0.000 0.527 17 T N -1.646 112.779 114.554 -0.214 0.000 2.875 17 T HA 0.747 5.097 4.350 0.000 0.000 0.284 17 T C 0.816 175.496 174.700 -0.033 0.000 0.995 17 T CA -0.387 61.677 62.100 -0.059 0.000 1.060 17 T CB 1.974 70.822 68.868 -0.033 0.000 0.967 17 T HN 0.213 nan 8.240 nan 0.000 0.476 18 Y N 2.460 122.754 120.300 -0.010 0.000 2.858 18 Y HA 0.587 5.137 4.550 0.000 0.000 0.196 18 Y C 2.282 178.201 175.900 0.032 0.000 0.925 18 Y CA 0.405 58.514 58.100 0.015 0.000 1.172 18 Y CB -0.931 37.530 38.460 0.001 0.000 1.050 18 Y HN 1.148 nan 8.280 nan 0.000 0.460 19 G N 0.324 109.255 108.800 0.219 0.000 2.561 19 G HA2 -0.405 3.555 3.960 0.000 0.000 0.289 19 G HA3 -0.405 3.555 3.960 0.000 0.000 0.289 19 G C 0.891 175.805 174.900 0.023 0.000 1.169 19 G CA 0.556 45.709 45.100 0.088 0.000 0.980 19 G HN 0.433 nan 8.290 nan 0.000 0.550 20 K N 0.470 120.854 120.400 -0.027 0.000 2.632 20 K HA 0.232 4.552 4.320 0.000 0.000 0.196 20 K C 0.168 176.429 176.600 -0.565 0.000 1.023 20 K CA 0.611 56.754 56.287 -0.241 0.000 1.098 20 K CB -0.291 32.060 32.500 -0.249 0.000 0.862 20 K HN 0.541 nan 8.250 nan 0.000 0.504 21 Y N -0.822 119.505 120.300 0.044 0.000 2.979 21 Y HA 0.218 4.768 4.550 0.000 0.000 0.251 21 Y C -0.759 175.169 175.900 0.047 0.000 1.092 21 Y CA -0.729 57.394 58.100 0.038 0.000 1.206 21 Y CB 1.022 39.500 38.460 0.029 0.000 1.254 21 Y HN -0.074 nan 8.280 nan 0.000 0.625 22 R N 1.641 122.232 120.500 0.151 0.000 4.635 22 R HA 0.101 4.441 4.340 0.000 0.000 0.305 22 R C -3.366 173.054 176.300 0.199 0.000 0.882 22 R CA -0.856 55.343 56.100 0.165 0.000 1.298 22 R CB 0.900 31.293 30.300 0.155 0.000 1.324 22 R HN -0.108 nan 8.270 nan 0.000 0.544 23 P HA -0.006 nan 4.420 nan 0.000 0.270 23 P C -0.098 177.250 177.300 0.080 0.000 1.227 23 P CA -0.263 62.876 63.100 0.064 0.000 0.788 23 P CB 0.620 32.337 31.700 0.028 0.000 0.926 24 R N 0.832 121.248 120.500 -0.141 0.000 2.395 24 R HA 0.003 4.343 4.340 0.000 0.000 0.202 24 R C 0.831 177.024 176.300 -0.179 0.000 1.088 24 R CA 0.824 56.633 56.100 -0.485 0.000 1.090 24 R CB -0.731 29.287 30.300 -0.470 0.000 0.876 24 R HN 0.515 nan 8.270 nan 0.000 0.477 25 K N 0.000 120.411 120.400 0.018 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.324 56.287 0.061 0.000 0.838 25 K CB 0.000 32.522 32.500 0.037 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543