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 2p8w_1_S DATA FIRST_RESID 35 DATA SEQUENCE TAAENPNVEV KDYGDIDKAP EERARGITIN TAHVE 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 35 T HA 0.000 nan 4.350 nan 0.000 0.228 35 T C 0.000 174.704 174.700 0.007 0.000 1.109 35 T CA 0.000 62.104 62.100 0.007 0.000 1.349 35 T CB 0.000 68.873 68.868 0.008 0.000 0.612 36 A N 1.416 124.241 122.820 0.008 0.000 2.119 36 A HA 0.681 5.001 4.320 0.000 0.000 0.217 36 A C 2.487 180.075 177.584 0.007 0.000 1.153 36 A CA 1.551 53.593 52.037 0.008 0.000 0.692 36 A CB -0.964 18.042 19.000 0.009 0.000 0.799 36 A HN 1.023 nan 8.150 nan 0.000 0.458 37 A N -0.524 122.300 122.820 0.006 0.000 1.969 37 A HA -0.076 4.244 4.320 0.000 0.000 0.218 37 A C 1.935 179.522 177.584 0.004 0.000 1.169 37 A CA 1.527 53.567 52.037 0.005 0.000 0.635 37 A CB -0.188 18.815 19.000 0.004 0.000 0.810 37 A HN 0.397 nan 8.150 nan 0.000 0.445 38 E N -0.596 119.607 120.200 0.005 0.000 2.216 38 E HA 0.026 4.376 4.350 0.000 0.000 0.192 38 E C -0.112 176.491 176.600 0.004 0.000 0.973 38 E CA 0.220 56.623 56.400 0.004 0.000 0.851 38 E CB 0.066 29.768 29.700 0.004 0.000 0.804 38 E HN 0.473 nan 8.360 nan 0.000 0.477 39 N N 0.635 119.338 118.700 0.005 0.000 2.461 39 N HA 0.123 4.863 4.740 0.000 0.000 0.284 39 N C -2.187 173.326 175.510 0.006 0.000 1.049 39 N CA -1.869 51.184 53.050 0.005 0.000 0.889 39 N CB 2.061 40.551 38.487 0.006 0.000 1.365 39 N HN -0.250 nan 8.380 nan 0.000 0.499 40 P HA -0.067 nan 4.420 nan 0.000 0.226 40 P C 0.099 177.403 177.300 0.005 0.000 1.146 40 P CA 0.884 63.987 63.100 0.005 0.000 0.773 40 P CB 0.503 32.205 31.700 0.004 0.000 0.772 41 N N -0.372 118.332 118.700 0.006 0.000 2.313 41 N HA 0.087 4.827 4.740 0.000 0.000 0.207 41 N C -0.323 175.192 175.510 0.007 0.000 1.141 41 N CA 0.043 53.096 53.050 0.006 0.000 0.830 41 N CB 0.340 38.830 38.487 0.005 0.000 1.008 41 N HN 0.048 nan 8.380 nan 0.000 0.481 42 V N 0.972 120.891 119.914 0.008 0.000 2.384 42 V HA 0.189 4.309 4.120 0.000 0.000 0.287 42 V C 0.454 176.554 176.094 0.010 0.000 1.020 42 V CA -0.930 61.376 62.300 0.010 0.000 0.850 42 V CB 2.118 33.947 31.823 0.010 0.000 0.987 42 V HN 0.043 nan 8.190 nan 0.000 0.436 43 E N 2.840 123.047 120.200 0.011 0.000 2.324 43 E HA 0.258 4.608 4.350 0.000 0.000 0.271 43 E C -0.275 176.334 176.600 0.014 0.000 1.028 43 E CA -0.249 56.158 56.400 0.011 0.000 0.890 43 E CB 1.692 31.399 29.700 0.011 0.000 1.004 43 E HN 0.659 nan 8.360 nan 0.000 0.431 44 V N 1.850 121.772 119.914 0.014 0.000 2.649 44 V HA 0.377 4.497 4.120 0.000 0.000 0.292 44 V C -0.213 175.892 176.094 0.019 0.000 1.055 44 V CA -0.479 61.831 62.300 0.017 0.000 1.023 44 V CB 1.180 33.013 31.823 0.017 0.000 0.992 44 V HN 0.435 nan 8.190 nan 0.000 0.480 45 K N 3.122 123.536 120.400 0.023 0.000 2.376 45 K HA 0.465 4.785 4.320 0.000 0.000 0.257 45 K C -0.920 175.702 176.600 0.036 0.000 0.939 45 K CA -0.477 55.824 56.287 0.024 0.000 0.809 45 K CB 2.125 34.637 32.500 0.019 0.000 1.121 45 K HN 0.922 nan 8.250 nan 0.000 0.425 46 D N 0.548 120.973 120.400 0.042 0.000 2.388 46 D HA 0.035 4.675 4.640 0.000 0.000 0.254 46 D C 1.128 177.490 176.300 0.102 0.000 1.111 46 D CA -0.388 53.656 54.000 0.073 0.000 0.993 46 D CB 0.721 41.560 40.800 0.066 0.000 1.118 46 D HN 0.434 nan 8.370 nan 0.000 0.502 47 Y N 0.970 121.271 120.300 0.002 0.000 2.102 47 Y HA -0.186 4.364 4.550 0.000 0.000 0.280 47 Y C 1.947 177.848 175.900 0.002 0.000 1.178 47 Y CA 2.583 60.683 58.100 0.001 0.000 1.146 47 Y CB -0.361 38.099 38.460 0.000 0.000 0.968 47 Y HN 0.448 nan 8.280 nan 0.000 0.504 48 G N -1.309 107.510 108.800 0.032 0.000 2.813 48 G HA2 -0.105 3.855 3.960 0.000 0.000 0.209 48 G HA3 -0.105 3.855 3.960 0.000 0.000 0.209 48 G C 1.016 175.878 174.900 -0.063 0.000 1.150 48 G CA 0.687 45.752 45.100 -0.059 0.000 0.785 48 G HN 0.378 nan 8.290 nan 0.000 0.535 49 D N 0.135 120.512 120.400 -0.039 0.000 2.348 49 D HA 0.108 4.748 4.640 0.000 0.000 0.211 49 D C 2.161 178.433 176.300 -0.048 0.000 0.998 49 D CA 0.176 54.159 54.000 -0.028 0.000 0.873 49 D CB 0.541 41.339 40.800 -0.003 0.000 0.925 49 D HN 0.409 nan 8.370 nan 0.000 0.524 50 I N 0.066 120.582 120.570 -0.091 0.000 2.899 50 I HA -0.022 4.148 4.170 0.000 0.000 0.257 50 I C 0.125 176.161 176.117 -0.134 0.000 1.115 50 I CA 0.207 61.449 61.300 -0.096 0.000 1.451 50 I CB 0.377 38.324 38.000 -0.089 0.000 1.251 50 I HN -0.308 nan 8.210 nan 0.000 0.456 51 D N 2.868 123.126 120.400 -0.237 0.000 2.619 51 D HA 0.055 4.695 4.640 0.000 0.000 0.224 51 D C 0.931 177.141 176.300 -0.150 0.000 1.133 51 D CA 0.186 54.057 54.000 -0.216 0.000 1.017 51 D CB 0.282 40.878 40.800 -0.340 0.000 1.077 51 D HN 0.486 nan 8.370 nan 0.000 0.503 52 K N -0.648 119.697 120.400 -0.092 0.000 2.355 52 K HA 0.354 4.674 4.320 0.000 0.000 0.198 52 K C 0.753 177.329 176.600 -0.041 0.000 1.039 52 K CA -0.397 55.854 56.287 -0.060 0.000 1.075 52 K CB 0.754 33.229 32.500 -0.042 0.000 0.870 52 K HN 0.067 nan 8.250 nan 0.000 0.540 53 A N 2.615 125.410 122.820 -0.040 0.000 2.386 53 A HA 0.285 4.605 4.320 0.000 0.000 0.248 53 A C -1.775 175.795 177.584 -0.023 0.000 1.082 53 A CA -1.393 50.628 52.037 -0.026 0.000 0.789 53 A CB 0.321 19.307 19.000 -0.023 0.000 1.025 53 A HN 0.015 nan 8.150 nan 0.000 0.490 54 P HA -0.104 nan 4.420 nan 0.000 0.218 54 P C 0.701 177.995 177.300 -0.011 0.000 1.149 54 P CA 1.408 64.501 63.100 -0.011 0.000 0.817 54 P CB 0.199 31.894 31.700 -0.008 0.000 0.785 55 E N 0.008 120.202 120.200 -0.011 0.000 2.072 55 E HA -0.168 4.182 4.350 0.000 0.000 0.191 55 E C 1.901 178.493 176.600 -0.013 0.000 0.985 55 E CA 1.087 57.481 56.400 -0.010 0.000 0.801 55 E CB -0.804 28.891 29.700 -0.009 0.000 0.750 55 E HN 0.389 nan 8.360 nan 0.000 0.452 56 E N 0.470 120.657 120.200 -0.021 0.000 2.077 56 E HA -0.134 4.216 4.350 0.000 0.000 0.193 56 E C 2.064 178.648 176.600 -0.026 0.000 0.989 56 E CA 0.652 57.035 56.400 -0.030 0.000 0.800 56 E CB 0.034 29.704 29.700 -0.050 0.000 0.746 56 E HN 0.069 nan 8.360 nan 0.000 0.452 57 R N 0.366 120.852 120.500 -0.024 0.000 2.096 57 R HA -0.051 4.289 4.340 0.000 0.000 0.235 57 R C 2.157 178.456 176.300 -0.001 0.000 1.127 57 R CA 1.209 57.302 56.100 -0.012 0.000 0.968 57 R CB -0.743 29.551 30.300 -0.010 0.000 0.861 57 R HN 0.165 nan 8.270 nan 0.000 0.440 58 A N 0.965 123.784 122.820 -0.003 0.000 1.929 58 A HA -0.081 4.239 4.320 0.000 0.000 0.216 58 A C 2.099 179.685 177.584 0.004 0.000 1.176 58 A CA 0.980 53.018 52.037 0.001 0.000 0.628 58 A CB -0.166 18.834 19.000 -0.000 0.000 0.816 58 A HN 0.194 nan 8.150 nan 0.000 0.444 59 R N -1.847 118.654 120.500 0.002 0.000 2.254 59 R HA 0.197 4.537 4.340 0.000 0.000 0.195 59 R C 1.157 177.464 176.300 0.011 0.000 0.957 59 R CA 0.548 56.651 56.100 0.005 0.000 1.024 59 R CB 0.056 30.357 30.300 0.002 0.000 0.952 59 R HN 0.656 nan 8.270 nan 0.000 0.484 60 G N 2.337 111.143 108.800 0.012 0.000 2.176 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 60 G C 0.115 175.033 174.900 0.030 0.000 1.024 60 G CA 0.754 45.870 45.100 0.026 0.000 0.755 60 G HN 0.443 nan 8.290 nan 0.000 0.507 61 I N -4.424 116.151 120.570 0.009 0.000 3.264 61 I HA 0.798 4.968 4.170 0.000 0.000 0.315 61 I C 0.143 176.247 176.117 -0.022 0.000 1.154 61 I CA -1.362 59.942 61.300 0.006 0.000 0.962 61 I CB 1.534 39.538 38.000 0.007 0.000 1.265 61 I HN -0.071 nan 8.210 nan 0.000 0.463 62 T N 2.109 116.649 114.554 -0.023 0.000 2.869 62 T HA 0.504 4.854 4.350 0.000 0.000 0.295 62 T C 0.716 175.402 174.700 -0.023 0.000 0.987 62 T CA 0.097 62.174 62.100 -0.037 0.000 1.109 62 T CB 1.325 70.171 68.868 -0.036 0.000 0.932 62 T HN 0.496 nan 8.240 nan 0.000 0.518 63 I N 1.185 121.740 120.570 -0.024 0.000 4.033 63 I HA 0.155 4.325 4.170 0.000 0.000 0.296 63 I C 0.439 176.549 176.117 -0.012 0.000 1.210 63 I CA -0.101 61.190 61.300 -0.015 0.000 1.341 63 I CB 0.410 38.402 38.000 -0.013 0.000 1.369 63 I HN 0.438 nan 8.210 nan 0.000 0.453 64 N N 1.791 120.482 118.700 -0.015 0.000 2.487 64 N HA 0.228 4.968 4.740 0.000 0.000 0.292 64 N C -0.290 175.214 175.510 -0.011 0.000 1.108 64 N CA -0.102 52.945 53.050 -0.006 0.000 0.956 64 N CB 1.109 39.596 38.487 -0.000 0.000 1.176 64 N HN 0.053 nan 8.380 nan 0.000 0.484 65 T N -1.489 113.063 114.554 -0.003 0.000 2.901 65 T HA 0.559 4.909 4.350 0.000 0.000 0.301 65 T C 0.147 174.843 174.700 -0.006 0.000 1.012 65 T CA -0.811 61.270 62.100 -0.032 0.000 1.135 65 T CB 0.670 69.511 68.868 -0.045 0.000 0.936 65 T HN 0.490 nan 8.240 nan 0.000 0.539 66 A N 2.905 125.694 122.820 -0.053 0.000 2.340 66 A HA 0.608 4.928 4.320 0.000 0.000 0.331 66 A C -0.323 177.215 177.584 -0.076 0.000 1.140 66 A CA -0.951 51.089 52.037 0.005 0.000 0.801 66 A CB 0.879 19.871 19.000 -0.013 0.000 1.234 66 A HN 1.000 nan 8.150 nan 0.000 0.469 67 H N 0.920 119.984 119.070 -0.010 0.000 2.481 67 H HA 0.522 5.078 4.556 0.000 0.000 0.333 67 H C -0.308 175.016 175.328 -0.005 0.000 1.066 67 H CA -0.318 55.726 56.048 -0.006 0.000 1.209 67 H CB 1.706 31.464 29.762 -0.005 0.000 1.445 67 H HN 0.667 nan 8.280 nan 0.000 0.488 68 V N 0.564 120.524 119.914 0.077 0.000 3.126 68 V HA 0.613 4.733 4.120 0.000 0.000 0.314 68 V C -0.326 175.796 176.094 0.048 0.000 1.138 68 V CA -0.864 61.468 62.300 0.054 0.000 1.034 68 V CB 2.701 34.540 31.823 0.027 0.000 1.075 68 V HN 0.843 nan 8.190 nan 0.000 0.442 69 E N 0.000 120.221 120.200 0.036 0.000 0.000 69 E HA 0.000 4.350 4.350 0.000 0.000 0.000 69 E CA 0.000 56.418 56.400 0.030 0.000 0.000 69 E CB 0.000 29.717 29.700 0.028 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000