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 3f1e_1_U 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 0.000 174.788 174.900 -0.187 0.000 0.946 2 G CA 0.000 45.019 45.100 -0.136 0.000 0.502 3 K N 0.025 120.259 120.400 -0.277 0.000 2.665 3 K HA 0.179 4.500 4.320 0.000 0.000 0.196 3 K C 1.432 177.641 176.600 -0.652 0.000 1.021 3 K CA 0.728 56.756 56.287 -0.433 0.000 1.066 3 K CB 0.342 32.462 32.500 -0.634 0.000 0.849 3 K HN 0.537 nan 8.250 nan 0.000 0.500 4 G N 0.760 109.317 108.800 -0.405 0.000 4.165 4 G HA2 -0.004 3.956 3.960 0.000 0.000 0.287 4 G HA3 -0.004 3.956 3.960 0.000 0.000 0.287 4 G C -0.976 173.821 174.900 -0.172 0.000 1.019 4 G CA -0.462 44.433 45.100 -0.343 0.000 0.806 4 G HN 0.099 nan 8.290 nan 0.000 0.447 5 D N 0.967 121.281 120.400 -0.144 0.000 2.374 5 D HA 0.154 4.794 4.640 0.000 0.000 0.240 5 D C 0.936 177.171 176.300 -0.107 0.000 1.229 5 D CA -0.235 53.694 54.000 -0.118 0.000 0.895 5 D CB 0.983 41.710 40.800 -0.122 0.000 1.046 5 D HN 0.068 nan 8.370 nan 0.000 0.498 6 R N 3.140 123.587 120.500 -0.089 0.000 5.015 6 R HA 0.052 4.392 4.340 0.000 0.000 0.181 6 R C 0.175 176.379 176.300 -0.160 0.000 2.160 6 R CA 0.386 56.443 56.100 -0.073 0.000 1.752 6 R CB -0.307 29.971 30.300 -0.036 0.000 1.324 6 R HN 0.375 nan 8.270 nan 0.000 0.820 7 R N -0.265 120.071 120.500 -0.273 0.000 2.558 7 R HA -0.015 4.325 4.340 0.000 0.000 0.098 7 R C -1.283 174.552 176.300 -0.774 0.000 0.519 7 R CA 0.308 56.032 56.100 -0.627 0.000 0.752 7 R CB -0.133 29.880 30.300 -0.478 0.000 0.983 7 R HN 0.427 nan 8.270 nan 0.000 0.583 8 T N -4.204 110.125 114.554 -0.374 0.000 2.754 8 T HA 0.317 4.667 4.350 0.000 0.000 0.296 8 T C 0.638 175.332 174.700 -0.011 0.000 1.205 8 T CA -0.897 61.106 62.100 -0.162 0.000 1.009 8 T CB 1.811 70.622 68.868 -0.095 0.000 1.368 8 T HN 0.117 nan 8.240 nan 0.000 0.509 9 R N 0.141 120.672 120.500 0.050 0.000 2.109 9 R HA -0.032 4.308 4.340 0.000 0.000 0.227 9 R C 2.350 178.668 176.300 0.029 0.000 1.132 9 R CA 1.257 57.392 56.100 0.057 0.000 0.907 9 R CB -0.256 30.079 30.300 0.058 0.000 0.825 9 R HN 0.530 nan 8.270 nan 0.000 0.432 10 R N -0.024 120.488 120.500 0.020 0.000 2.159 10 R HA -0.100 4.240 4.340 0.000 0.000 0.237 10 R C 2.144 178.468 176.300 0.040 0.000 1.131 10 R CA 1.264 57.379 56.100 0.025 0.000 0.982 10 R CB -0.709 29.593 30.300 0.003 0.000 0.868 10 R HN 0.557 nan 8.270 nan 0.000 0.453 11 G N 1.197 110.002 108.800 0.008 0.000 2.464 11 G HA2 -0.267 3.693 3.960 0.000 0.000 0.214 11 G HA3 -0.267 3.693 3.960 0.000 0.000 0.214 11 G C 1.434 176.388 174.900 0.090 0.000 1.218 11 G CA 0.560 45.672 45.100 0.020 0.000 0.794 11 G HN 0.195 nan 8.290 nan 0.000 0.542 12 K N 0.248 120.669 120.400 0.035 0.000 2.097 12 K HA 0.087 4.407 4.320 0.000 0.000 0.206 12 K C 2.384 178.966 176.600 -0.030 0.000 1.049 12 K CA 0.549 56.840 56.287 0.006 0.000 0.933 12 K CB -0.428 32.064 32.500 -0.013 0.000 0.717 12 K HN 0.399 nan 8.250 nan 0.000 0.442 13 I N -0.858 119.706 120.570 -0.010 0.000 2.068 13 I HA -0.345 3.825 4.170 0.000 0.000 0.238 13 I C 2.159 178.293 176.117 0.028 0.000 1.046 13 I CA 1.843 63.129 61.300 -0.023 0.000 1.306 13 I CB -0.399 37.617 38.000 0.026 0.000 1.023 13 I HN 0.355 nan 8.210 nan 0.000 0.399 14 W N 1.847 123.104 121.300 -0.073 0.000 2.332 14 W HA -0.249 4.411 4.660 0.000 0.000 0.321 14 W C 2.666 179.148 176.519 -0.061 0.000 1.219 14 W CA 1.604 58.915 57.345 -0.057 0.000 1.277 14 W CB -0.279 29.154 29.460 -0.045 0.000 1.161 14 W HN -0.095 nan 8.180 nan 0.000 0.476 15 R N -0.074 120.540 120.500 0.190 0.000 2.339 15 R HA 0.124 4.464 4.340 0.000 0.000 0.199 15 R C 1.791 178.006 176.300 -0.142 0.000 1.018 15 R CA 1.014 57.088 56.100 -0.042 0.000 1.036 15 R CB -0.608 29.830 30.300 0.230 0.000 0.899 15 R HN 0.460 nan 8.270 nan 0.000 0.473 16 G N -0.254 108.448 108.800 -0.163 0.000 4.039 16 G HA2 -0.439 3.521 3.960 0.000 0.000 0.220 16 G HA3 -0.439 3.521 3.960 0.000 0.000 0.220 16 G C 0.408 175.152 174.900 -0.259 0.000 1.391 16 G CA 0.505 45.484 45.100 -0.200 0.000 0.920 16 G HN 0.561 nan 8.290 nan 0.000 0.599 17 T N -0.632 113.840 114.554 -0.137 0.000 2.854 17 T HA 0.325 4.675 4.350 0.000 0.000 0.336 17 T C 0.942 175.544 174.700 -0.164 0.000 1.095 17 T CA 1.281 63.340 62.100 -0.068 0.000 1.118 17 T CB 0.757 69.639 68.868 0.023 0.000 1.025 17 T HN 0.465 nan 8.240 nan 0.000 0.549 18 Y N 1.897 122.220 120.300 0.039 0.000 2.259 18 Y HA 0.432 4.982 4.550 -0.000 0.000 0.285 18 Y C 2.315 178.256 175.900 0.069 0.000 1.130 18 Y CA 0.645 58.774 58.100 0.049 0.000 1.144 18 Y CB -0.878 37.602 38.460 0.033 0.000 1.093 18 Y HN 1.279 nan 8.280 nan 0.000 0.507 19 G N 0.834 109.775 108.800 0.235 0.000 2.633 19 G HA2 -0.438 3.522 3.960 0.000 0.000 0.263 19 G HA3 -0.438 3.522 3.960 0.000 0.000 0.263 19 G C 0.989 175.978 174.900 0.149 0.000 1.310 19 G CA 0.619 45.818 45.100 0.164 0.000 0.914 19 G HN 0.435 nan 8.290 nan 0.000 0.569 20 K N -1.096 119.384 120.400 0.133 0.000 2.002 20 K HA -0.067 4.253 4.320 0.000 0.000 0.209 20 K C 1.889 178.480 176.600 -0.015 0.000 1.048 20 K CA 2.031 58.331 56.287 0.023 0.000 0.930 20 K CB -0.266 32.201 32.500 -0.055 0.000 0.714 20 K HN 0.510 nan 8.250 nan 0.000 0.438 21 Y N 1.131 121.458 120.300 0.045 0.000 2.544 21 Y HA 0.151 4.701 4.550 0.000 0.000 0.356 21 Y C -0.100 175.830 175.900 0.051 0.000 1.173 21 Y CA 0.157 58.280 58.100 0.040 0.000 1.318 21 Y CB -0.168 38.309 38.460 0.029 0.000 1.207 21 Y HN 0.079 nan 8.280 nan 0.000 0.490 22 R N -0.037 120.564 120.500 0.168 0.000 2.633 22 R HA 0.282 4.622 4.340 0.000 0.000 0.256 22 R C -3.180 173.232 176.300 0.187 0.000 1.131 22 R CA -1.806 54.402 56.100 0.181 0.000 0.994 22 R CB 1.193 31.608 30.300 0.191 0.000 1.261 22 R HN -0.155 nan 8.270 nan 0.000 0.446 23 P HA 0.045 nan 4.420 nan 0.000 0.260 23 P C -0.912 176.422 177.300 0.057 0.000 1.172 23 P CA 0.199 63.358 63.100 0.098 0.000 0.760 23 P CB 0.708 32.464 31.700 0.092 0.000 0.773 24 R N 2.259 122.753 120.500 -0.009 0.000 3.174 24 R HA 0.489 4.829 4.340 0.000 0.000 0.261 24 R C -0.652 175.610 176.300 -0.064 0.000 1.071 24 R CA -0.626 55.421 56.100 -0.089 0.000 0.936 24 R CB 0.906 31.154 30.300 -0.086 0.000 1.436 24 R HN 0.177 nan 8.270 nan 0.000 0.424 25 K N 0.000 120.356 120.400 -0.073 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 25 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543