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 2x9r_1_U 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 0.000 174.794 174.900 -0.177 0.000 0.946 2 G CA 0.000 45.024 45.100 -0.126 0.000 0.502 3 K N -0.305 119.939 120.400 -0.259 0.000 2.737 3 K HA 0.067 4.387 4.320 0.000 0.000 0.206 3 K C 1.433 177.652 176.600 -0.636 0.000 0.986 3 K CA 0.882 56.923 56.287 -0.410 0.000 1.006 3 K CB -0.059 32.043 32.500 -0.664 0.000 0.824 3 K HN 0.592 8.842 8.250 -0.000 0.000 0.484 4 G N -0.132 108.442 108.800 -0.377 0.000 3.430 4 G HA2 -0.078 3.882 3.960 0.000 0.000 0.222 4 G HA3 -0.078 3.882 3.960 0.000 0.000 0.222 4 G C -0.418 174.394 174.900 -0.147 0.000 1.102 4 G CA -0.339 44.570 45.100 -0.318 0.000 0.927 4 G HN 0.131 8.421 8.290 -0.000 0.000 0.597 5 D N 1.436 121.760 120.400 -0.127 0.000 2.383 5 D HA 0.150 4.790 4.640 0.000 0.000 0.245 5 D C 1.221 177.464 176.300 -0.096 0.000 1.263 5 D CA -0.220 53.717 54.000 -0.106 0.000 0.936 5 D CB 0.538 41.278 40.800 -0.101 0.000 1.053 5 D HN 0.199 8.569 8.370 -0.000 0.000 0.507 6 R N 2.071 122.518 120.500 -0.087 0.000 2.395 6 R HA -0.014 4.326 4.340 0.000 0.000 0.203 6 R C 0.785 176.973 176.300 -0.186 0.000 1.076 6 R CA 0.581 56.635 56.100 -0.077 0.000 1.059 6 R CB 0.252 30.526 30.300 -0.045 0.000 0.860 6 R HN 0.133 8.403 8.270 -0.000 0.000 0.476 7 R N 0.529 120.849 120.500 -0.300 0.000 2.816 7 R HA 0.099 4.439 4.340 0.000 0.000 0.382 7 R C -0.229 175.793 176.300 -0.462 0.000 1.140 7 R CA 0.004 55.681 56.100 -0.706 0.000 1.050 7 R CB 1.000 30.816 30.300 -0.808 0.000 1.396 7 R HN 0.173 8.443 8.270 -0.000 0.000 0.583 8 T N -3.964 110.503 114.554 -0.145 0.000 2.598 8 T HA 0.283 4.633 4.350 0.000 0.000 0.289 8 T C 0.641 175.380 174.700 0.065 0.000 1.056 8 T CA -0.848 61.257 62.100 0.009 0.000 1.088 8 T CB 1.729 70.587 68.868 -0.017 0.000 1.519 8 T HN 0.026 8.266 8.240 -0.000 0.000 0.488 9 R N 0.684 121.221 120.500 0.061 0.000 2.072 9 R HA 0.249 4.589 4.340 0.000 0.000 0.221 9 R C 2.452 178.780 176.300 0.047 0.000 1.166 9 R CA 1.613 57.749 56.100 0.060 0.000 0.917 9 R CB -0.956 29.375 30.300 0.052 0.000 0.815 9 R HN 0.679 8.949 8.270 -0.000 0.000 0.444 10 R N 0.023 120.547 120.500 0.040 0.000 2.200 10 R HA -0.010 4.330 4.340 0.000 0.000 0.234 10 R C 2.241 178.589 176.300 0.081 0.000 1.127 10 R CA 1.047 57.182 56.100 0.058 0.000 0.989 10 R CB -0.636 29.687 30.300 0.037 0.000 0.869 10 R HN 0.562 8.832 8.270 -0.000 0.000 0.459 11 G N 1.467 110.292 108.800 0.042 0.000 2.469 11 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 11 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 11 G C 1.320 176.272 174.900 0.087 0.000 1.150 11 G CA 0.997 46.121 45.100 0.041 0.000 0.763 11 G HN 0.192 8.482 8.290 -0.000 0.000 0.561 12 K N -0.240 120.187 120.400 0.045 0.000 2.242 12 K HA 0.343 4.663 4.320 0.000 0.000 0.200 12 K C 2.345 178.917 176.600 -0.047 0.000 1.050 12 K CA -0.040 56.238 56.287 -0.014 0.000 0.981 12 K CB -0.207 32.256 32.500 -0.062 0.000 0.795 12 K HN 0.352 8.602 8.250 -0.000 0.000 0.477 13 I N -0.647 119.923 120.570 0.000 0.000 2.069 13 I HA -0.306 3.864 4.170 0.000 0.000 0.237 13 I C 2.032 178.169 176.117 0.034 0.000 1.053 13 I CA 1.633 62.932 61.300 -0.001 0.000 1.311 13 I CB -0.350 37.679 38.000 0.048 0.000 1.030 13 I HN 0.295 8.505 8.210 -0.000 0.000 0.398 14 W N 1.898 123.162 121.300 -0.059 0.000 2.392 14 W HA -0.220 4.440 4.660 0.000 0.000 0.279 14 W C 2.614 179.100 176.519 -0.055 0.000 1.225 14 W CA 1.409 58.725 57.345 -0.048 0.000 1.233 14 W CB -0.053 29.384 29.460 -0.038 0.000 1.122 14 W HN -0.051 8.129 8.180 -0.000 0.000 0.561 15 R N 0.087 120.611 120.500 0.039 0.000 2.080 15 R HA 0.150 4.490 4.340 0.000 0.000 0.222 15 R C 1.722 177.894 176.300 -0.214 0.000 1.107 15 R CA 1.779 57.815 56.100 -0.107 0.000 0.980 15 R CB -0.558 29.778 30.300 0.060 0.000 0.879 15 R HN 0.119 8.389 8.270 -0.000 0.000 0.439 16 G N -0.099 108.585 108.800 -0.194 0.000 2.140 16 G HA2 -0.238 3.722 3.960 0.000 0.000 0.211 16 G HA3 -0.238 3.722 3.960 0.000 0.000 0.211 16 G C 0.020 174.778 174.900 -0.236 0.000 1.013 16 G CA 0.385 45.356 45.100 -0.216 0.000 0.705 16 G HN 0.641 8.931 8.290 -0.000 0.000 0.508 17 T N -2.649 111.733 114.554 -0.287 0.000 2.742 17 T HA 0.803 5.153 4.350 0.000 0.000 0.282 17 T C -0.752 173.673 174.700 -0.458 0.000 1.025 17 T CA -1.081 60.875 62.100 -0.240 0.000 1.020 17 T CB 2.366 71.198 68.868 -0.059 0.000 1.317 17 T HN 0.567 8.807 8.240 -0.000 0.000 0.538 18 Y N -1.318 119.003 120.300 0.035 0.000 2.477 18 Y HA 0.744 5.294 4.550 -0.000 0.000 0.347 18 Y C 0.610 176.545 175.900 0.057 0.000 0.981 18 Y CA -0.563 57.564 58.100 0.045 0.000 1.033 18 Y CB 2.691 41.170 38.460 0.031 0.000 1.245 18 Y HN 1.259 9.539 8.280 -0.000 0.000 0.455 19 G N 0.880 109.816 108.800 0.227 0.000 2.706 19 G HA2 0.203 4.163 3.960 0.000 0.000 0.307 19 G HA3 0.203 4.163 3.960 0.000 0.000 0.307 19 G C -0.228 174.766 174.900 0.157 0.000 1.307 19 G CA -0.906 44.303 45.100 0.182 0.000 0.790 19 G HN 0.539 8.829 8.290 -0.000 0.000 0.503 20 K N -1.185 119.294 120.400 0.132 0.000 2.218 20 K HA -0.111 4.209 4.320 0.000 0.000 0.205 20 K C 0.901 177.420 176.600 -0.135 0.000 1.046 20 K CA 1.591 57.862 56.287 -0.026 0.000 0.933 20 K CB -0.246 32.192 32.500 -0.103 0.000 0.728 20 K HN 0.453 8.703 8.250 -0.000 0.000 0.454 21 Y N -0.049 120.278 120.300 0.044 0.000 2.495 21 Y HA 0.228 4.778 4.550 0.000 0.000 0.293 21 Y C 0.306 176.237 175.900 0.052 0.000 1.186 21 Y CA -0.044 58.080 58.100 0.040 0.000 1.266 21 Y CB 0.582 39.060 38.460 0.030 0.000 1.101 21 Y HN -0.034 8.246 8.280 -0.000 0.000 0.517 22 R N 0.205 120.808 120.500 0.171 0.000 2.719 22 R HA 0.153 4.493 4.340 0.000 0.000 0.175 22 R C -3.400 173.032 176.300 0.220 0.000 1.355 22 R CA -1.003 55.203 56.100 0.177 0.000 1.082 22 R CB 0.294 30.694 30.300 0.166 0.000 1.468 22 R HN 0.008 8.278 8.270 -0.000 0.000 0.682 23 P HA 0.073 4.493 4.420 -0.000 0.000 0.271 23 P C -0.673 176.665 177.300 0.063 0.000 1.233 23 P CA -0.139 63.013 63.100 0.086 0.000 0.789 23 P CB 0.517 32.234 31.700 0.027 0.000 0.951 24 R N 2.066 122.521 120.500 -0.075 0.000 2.609 24 R HA 0.095 4.435 4.340 0.000 0.000 0.271 24 R C 0.435 176.677 176.300 -0.096 0.000 1.403 24 R CA -0.051 55.922 56.100 -0.213 0.000 1.138 24 R CB -0.598 29.473 30.300 -0.383 0.000 1.142 24 R HN 0.459 8.729 8.270 -0.000 0.000 0.559 25 K N 0.313 120.697 120.400 -0.028 0.000 1.421 25 K HA -0.358 3.962 4.320 0.000 0.000 0.718 25 K C -0.724 175.867 176.600 -0.016 0.000 1.762 25 K CA 1.826 58.107 56.287 -0.010 0.000 1.298 25 K CB 0.013 32.503 32.500 -0.017 0.000 2.292 25 K HN 0.598 8.848 8.250 -0.000 0.000 0.525 26 K N 0.000 120.394 120.400 -0.010 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 26 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 26 K HN 0.000 8.250 8.250 -0.000 0.000 0.000