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 2uxd_1_V 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 0.000 174.796 174.900 -0.173 0.000 0.946 2 G CA 0.000 45.024 45.100 -0.126 0.000 0.502 3 K N 0.022 120.274 120.400 -0.247 0.000 2.641 3 K HA -0.051 4.269 4.320 0.000 0.000 0.195 3 K C 1.454 177.714 176.600 -0.567 0.000 1.041 3 K CA 1.052 57.105 56.287 -0.389 0.000 0.937 3 K CB -0.155 31.967 32.500 -0.630 0.000 0.779 3 K HN 0.539 nan 8.250 nan 0.000 0.492 4 G N 0.104 108.680 108.800 -0.374 0.000 3.443 4 G HA2 -0.062 3.898 3.960 0.000 0.000 0.252 4 G HA3 -0.062 3.898 3.960 0.000 0.000 0.252 4 G C -0.572 174.254 174.900 -0.123 0.000 1.015 4 G CA -0.313 44.598 45.100 -0.315 0.000 0.891 4 G HN 0.067 nan 8.290 nan 0.000 0.510 5 D N 1.275 121.612 120.400 -0.105 0.000 2.339 5 D HA 0.170 4.810 4.640 0.000 0.000 0.241 5 D C 1.580 177.840 176.300 -0.067 0.000 1.183 5 D CA -0.523 53.425 54.000 -0.088 0.000 0.859 5 D CB 1.034 41.769 40.800 -0.109 0.000 1.067 5 D HN 0.088 nan 8.370 nan 0.000 0.484 6 R N 4.117 124.591 120.500 -0.043 0.000 2.143 6 R HA -0.216 4.124 4.340 0.000 0.000 0.239 6 R C 0.653 176.902 176.300 -0.086 0.000 1.126 6 R CA 1.375 57.464 56.100 -0.018 0.000 0.927 6 R CB -0.059 30.238 30.300 -0.005 0.000 0.860 6 R HN 0.475 nan 8.270 nan 0.000 0.433 7 R N 1.483 121.828 120.500 -0.258 0.000 4.164 7 R HA 0.162 4.502 4.340 0.000 0.000 0.195 7 R C -0.986 174.927 176.300 -0.646 0.000 1.712 7 R CA 0.110 55.767 56.100 -0.738 0.000 1.457 7 R CB 0.236 29.847 30.300 -1.148 0.000 1.387 7 R HN 0.011 nan 8.270 nan 0.000 0.785 8 T N -0.270 114.142 114.554 -0.237 0.000 2.821 8 T HA 0.224 4.574 4.350 0.000 0.000 0.306 8 T C 0.204 174.928 174.700 0.041 0.000 1.313 8 T CA -0.938 61.109 62.100 -0.089 0.000 1.012 8 T CB 2.317 71.139 68.868 -0.077 0.000 1.298 8 T HN 0.248 nan 8.240 nan 0.000 0.502 9 R N 0.642 121.181 120.500 0.064 0.000 2.064 9 R HA 0.143 4.483 4.340 0.000 0.000 0.228 9 R C 2.418 178.756 176.300 0.064 0.000 1.144 9 R CA 1.567 57.718 56.100 0.084 0.000 0.932 9 R CB -0.194 30.150 30.300 0.074 0.000 0.833 9 R HN 0.492 nan 8.270 nan 0.000 0.429 10 R N -0.789 119.739 120.500 0.048 0.000 2.103 10 R HA -0.098 4.242 4.340 0.000 0.000 0.242 10 R C 2.275 178.630 176.300 0.092 0.000 1.142 10 R CA 1.484 57.619 56.100 0.059 0.000 0.960 10 R CB -0.779 29.535 30.300 0.024 0.000 0.858 10 R HN 0.458 nan 8.270 nan 0.000 0.439 11 G N 1.387 110.220 108.800 0.054 0.000 2.491 11 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 11 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 11 G C 1.409 176.391 174.900 0.137 0.000 1.180 11 G CA 0.975 46.125 45.100 0.083 0.000 0.774 11 G HN 0.155 nan 8.290 nan 0.000 0.562 12 K N 0.263 120.713 120.400 0.083 0.000 2.057 12 K HA 0.081 4.401 4.320 0.000 0.000 0.207 12 K C 2.422 179.015 176.600 -0.012 0.000 1.049 12 K CA 0.638 56.952 56.287 0.045 0.000 0.931 12 K CB -0.462 32.072 32.500 0.056 0.000 0.714 12 K HN 0.445 nan 8.250 nan 0.000 0.440 13 I N -1.169 119.411 120.570 0.016 0.000 2.036 13 I HA -0.312 3.858 4.170 0.000 0.000 0.231 13 I C 1.996 178.124 176.117 0.017 0.000 1.044 13 I CA 1.660 62.952 61.300 -0.014 0.000 1.315 13 I CB -0.574 37.451 38.000 0.042 0.000 1.051 13 I HN 0.324 nan 8.210 nan 0.000 0.391 14 W N 1.996 123.262 121.300 -0.057 0.000 2.274 14 W HA -0.327 4.333 4.660 -0.000 0.000 0.314 14 W C 2.631 179.119 176.519 -0.052 0.000 1.254 14 W CA 2.197 59.514 57.345 -0.046 0.000 1.265 14 W CB -0.258 29.181 29.460 -0.035 0.000 1.141 14 W HN 0.012 nan 8.180 nan 0.000 0.505 15 R N -0.226 120.279 120.500 0.010 0.000 2.313 15 R HA 0.138 4.478 4.340 0.000 0.000 0.199 15 R C 1.538 177.714 176.300 -0.206 0.000 0.958 15 R CA 0.829 56.830 56.100 -0.165 0.000 1.047 15 R CB -0.612 29.733 30.300 0.075 0.000 0.955 15 R HN 0.225 nan 8.270 nan 0.000 0.481 16 G N 1.055 109.732 108.800 -0.205 0.000 2.198 16 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 16 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 16 G C 0.100 174.842 174.900 -0.263 0.000 1.025 16 G CA 0.768 45.728 45.100 -0.232 0.000 0.769 16 G HN 0.522 nan 8.290 nan 0.000 0.507 17 T N -3.071 111.326 114.554 -0.261 0.000 2.841 17 T HA 0.814 5.164 4.350 0.000 0.000 0.276 17 T C -0.377 174.072 174.700 -0.418 0.000 1.003 17 T CA -0.982 60.975 62.100 -0.238 0.000 0.995 17 T CB 2.283 71.118 68.868 -0.055 0.000 1.260 17 T HN 0.449 nan 8.240 nan 0.000 0.581 18 Y N -1.592 118.729 120.300 0.036 0.000 2.588 18 Y HA 0.691 5.241 4.550 0.000 0.000 0.343 18 Y C 0.674 176.596 175.900 0.038 0.000 1.065 18 Y CA -0.385 57.736 58.100 0.036 0.000 1.038 18 Y CB 2.642 41.113 38.460 0.019 0.000 1.297 18 Y HN 1.305 nan 8.280 nan 0.000 0.467 19 G N 0.743 109.674 108.800 0.218 0.000 2.351 19 G HA2 0.010 3.970 3.960 0.000 0.000 0.279 19 G HA3 0.010 3.970 3.960 0.000 0.000 0.279 19 G C -0.267 174.650 174.900 0.030 0.000 1.297 19 G CA -0.407 44.758 45.100 0.107 0.000 0.886 19 G HN 0.598 nan 8.290 nan 0.000 0.493 20 K N -0.910 119.443 120.400 -0.078 0.000 2.059 20 K HA -0.169 4.151 4.320 0.000 0.000 0.212 20 K C 2.004 178.380 176.600 -0.374 0.000 1.050 20 K CA 2.562 58.682 56.287 -0.279 0.000 0.927 20 K CB -0.348 31.869 32.500 -0.471 0.000 0.714 20 K HN 0.510 nan 8.250 nan 0.000 0.447 21 Y N -0.532 119.799 120.300 0.050 0.000 2.457 21 Y HA 0.032 4.582 4.550 0.000 0.000 0.292 21 Y C 1.055 176.993 175.900 0.063 0.000 1.125 21 Y CA 0.495 58.624 58.100 0.048 0.000 1.254 21 Y CB 0.368 38.852 38.460 0.039 0.000 1.012 21 Y HN -0.055 nan 8.280 nan 0.000 0.555 22 R N 1.638 122.244 120.500 0.177 0.000 2.472 22 R HA 0.247 4.587 4.340 0.000 0.000 0.294 22 R C -3.211 173.224 176.300 0.224 0.000 1.243 22 R CA -1.966 54.250 56.100 0.193 0.000 1.023 22 R CB 1.108 31.523 30.300 0.191 0.000 1.157 22 R HN -0.109 nan 8.270 nan 0.000 0.530 23 P HA 0.168 nan 4.420 nan 0.000 0.285 23 P C -0.902 176.406 177.300 0.013 0.000 1.259 23 P CA -0.415 62.719 63.100 0.057 0.000 0.794 23 P CB 1.013 32.720 31.700 0.012 0.000 0.940 24 R N 3.518 123.927 120.500 -0.151 0.000 2.459 24 R HA 0.097 4.437 4.340 0.000 0.000 0.301 24 R C 0.443 176.645 176.300 -0.162 0.000 1.286 24 R CA -0.084 55.807 56.100 -0.348 0.000 1.046 24 R CB -0.262 29.717 30.300 -0.534 0.000 1.071 24 R HN 0.469 nan 8.270 nan 0.000 0.512 25 K N -0.233 120.118 120.400 -0.083 0.000 1.135 25 K HA -0.296 4.024 4.320 0.000 0.000 0.764 25 K C -0.124 176.452 176.600 -0.040 0.000 1.864 25 K CA 1.689 57.948 56.287 -0.046 0.000 1.361 25 K CB -0.502 31.966 32.500 -0.054 0.000 2.469 25 K HN 0.680 nan 8.250 nan 0.000 0.418 26 K N 0.000 120.383 120.400 -0.028 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