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 1jm0_1_D DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.054 0.000 2.045 1 D CA 0.000 54.031 54.000 0.051 0.000 0.868 1 D CB 0.000 40.846 40.800 0.076 0.000 0.688 2 Y N 1.693 121.997 120.300 0.007 0.000 2.242 2 Y HA 0.105 4.655 4.550 -0.000 0.000 0.291 2 Y C 1.965 177.872 175.900 0.011 0.000 1.137 2 Y CA 1.028 59.133 58.100 0.008 0.000 1.181 2 Y CB -0.730 37.732 38.460 0.004 0.000 0.989 2 Y HN -0.048 nan 8.280 nan 0.000 0.527 3 L N 0.414 121.147 121.223 -0.817 0.000 2.056 3 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 3 L C 2.803 179.543 176.870 -0.217 0.000 1.078 3 L CA 1.427 55.937 54.840 -0.551 0.000 0.749 3 L CB -0.542 41.173 42.059 -0.573 0.000 0.901 3 L HN 0.149 nan 8.230 nan 0.000 0.433 4 R N -0.319 120.090 120.500 -0.152 0.000 2.120 4 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 4 R C 2.231 178.511 176.300 -0.032 0.000 1.123 4 R CA 0.948 57.009 56.100 -0.065 0.000 0.975 4 R CB -0.132 30.144 30.300 -0.039 0.000 0.866 4 R HN 0.313 nan 8.270 nan 0.000 0.446 5 E N 0.738 120.926 120.200 -0.021 0.000 2.072 5 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 5 E C 2.096 178.703 176.600 0.012 0.000 0.982 5 E CA 0.857 57.263 56.400 0.011 0.000 0.803 5 E CB -0.104 29.618 29.700 0.038 0.000 0.755 5 E HN 0.322 nan 8.360 nan 0.000 0.453 6 L N 0.367 121.589 121.223 -0.001 0.000 2.046 6 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 6 L C 2.507 179.388 176.870 0.017 0.000 1.077 6 L CA 0.575 55.423 54.840 0.012 0.000 0.747 6 L CB -0.421 41.638 42.059 -0.002 0.000 0.896 6 L HN 0.157 nan 8.230 nan 0.000 0.432 7 L N 0.374 121.597 121.223 0.000 0.000 2.042 7 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 7 L C 2.532 179.416 176.870 0.023 0.000 1.076 7 L CA 1.875 56.724 54.840 0.016 0.000 0.749 7 L CB -0.652 41.408 42.059 0.002 0.000 0.893 7 L HN 0.150 nan 8.230 nan 0.000 0.432 8 K N -0.699 119.711 120.400 0.016 0.000 2.032 8 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 8 K C 2.124 178.741 176.600 0.028 0.000 1.048 8 K CA 1.884 58.183 56.287 0.019 0.000 0.927 8 K CB -0.269 32.239 32.500 0.014 0.000 0.712 8 K HN 0.422 nan 8.250 nan 0.000 0.441 9 L N 0.970 122.213 121.223 0.034 0.000 2.013 9 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 9 L C 2.555 179.461 176.870 0.060 0.000 1.073 9 L CA 1.370 56.237 54.840 0.044 0.000 0.753 9 L CB -0.546 41.542 42.059 0.048 0.000 0.890 9 L HN 0.300 nan 8.230 nan 0.000 0.432 10 E N 0.201 120.442 120.200 0.069 0.000 2.077 10 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 10 E C 2.350 178.992 176.600 0.070 0.000 0.989 10 E CA 1.144 57.598 56.400 0.089 0.000 0.800 10 E CB -0.275 29.487 29.700 0.103 0.000 0.746 10 E HN 0.506 nan 8.360 nan 0.000 0.452 11 L N 0.747 122.000 121.223 0.049 0.000 2.093 11 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 11 L C 2.614 179.506 176.870 0.036 0.000 1.085 11 L CA 1.197 56.060 54.840 0.037 0.000 0.755 11 L CB -0.351 41.724 42.059 0.026 0.000 0.904 11 L HN 0.089 nan 8.230 nan 0.000 0.435 12 Q N -0.395 119.425 119.800 0.033 0.000 2.119 12 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 12 Q C 2.407 178.424 176.000 0.028 0.000 0.972 12 Q CA 1.464 57.282 55.803 0.024 0.000 0.847 12 Q CB -0.211 28.537 28.738 0.016 0.000 0.903 12 Q HN 0.556 nan 8.270 nan 0.000 0.433 13 A N 0.698 123.551 122.820 0.055 0.000 1.970 13 A HA -0.080 4.239 4.320 -0.000 0.000 0.216 13 A C 1.963 179.625 177.584 0.130 0.000 1.170 13 A CA 0.527 52.607 52.037 0.071 0.000 0.645 13 A CB -0.421 18.653 19.000 0.124 0.000 0.816 13 A HN 0.406 nan 8.150 nan 0.000 0.447 14 I N -0.043 120.608 120.570 0.135 0.000 2.493 14 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 14 I C 2.360 178.543 176.117 0.110 0.000 1.160 14 I CA 1.809 63.201 61.300 0.155 0.000 1.445 14 I CB -0.056 37.989 38.000 0.076 0.000 1.086 14 I HN 0.468 nan 8.210 nan 0.000 0.433 15 K N -0.100 120.334 120.400 0.057 0.000 2.288 15 K HA -0.155 4.164 4.320 -0.000 0.000 0.201 15 K C 1.701 178.306 176.600 0.008 0.000 1.048 15 K CA 0.890 57.195 56.287 0.029 0.000 0.956 15 K CB 0.032 32.541 32.500 0.015 0.000 0.746 15 K HN 0.327 nan 8.250 nan 0.000 0.461 16 Q N -0.203 119.583 119.800 -0.023 0.000 2.163 16 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 16 Q C 1.782 177.704 176.000 -0.131 0.000 0.954 16 Q CA 1.239 56.977 55.803 -0.109 0.000 0.851 16 Q CB -0.315 28.306 28.738 -0.194 0.000 0.928 16 Q HN 0.472 nan 8.270 nan 0.000 0.459 17 Y N 0.986 121.285 120.300 -0.002 0.000 2.200 17 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 17 Y C 2.570 178.472 175.900 0.003 0.000 1.137 17 Y CA 1.045 59.145 58.100 -0.001 0.000 1.163 17 Y CB 0.075 38.529 38.460 -0.011 0.000 0.988 17 Y HN 0.057 nan 8.280 nan 0.000 0.518 18 R N 0.143 120.728 120.500 0.141 0.000 2.091 18 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 18 R C 2.210 178.547 176.300 0.063 0.000 1.136 18 R CA 1.764 57.914 56.100 0.083 0.000 0.959 18 R CB -0.422 29.909 30.300 0.053 0.000 0.856 18 R HN 0.466 nan 8.270 nan 0.000 0.437 19 E N 0.803 121.026 120.200 0.039 0.000 2.070 19 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 19 E C 1.895 178.528 176.600 0.054 0.000 1.004 19 E CA 1.475 57.892 56.400 0.027 0.000 0.805 19 E CB -0.076 29.618 29.700 -0.011 0.000 0.744 19 E HN 0.367 nan 8.360 nan 0.000 0.451 20 A N 1.335 124.185 122.820 0.049 0.000 1.930 20 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 20 A C 2.185 179.859 177.584 0.150 0.000 1.175 20 A CA 1.014 53.107 52.037 0.093 0.000 0.627 20 A CB -0.514 18.521 19.000 0.059 0.000 0.815 20 A HN 0.423 nan 8.150 nan 0.000 0.443 21 L N -0.136 121.158 121.223 0.120 0.000 2.141 21 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 21 L C 2.125 179.039 176.870 0.074 0.000 1.094 21 L CA 1.817 56.712 54.840 0.092 0.000 0.763 21 L CB -1.103 40.999 42.059 0.071 0.000 0.908 21 L HN 0.391 nan 8.230 nan 0.000 0.437 22 E N -1.052 119.197 120.200 0.081 0.000 2.118 22 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 22 E C 1.975 178.634 176.600 0.099 0.000 0.992 22 E CA 1.259 57.703 56.400 0.072 0.000 0.804 22 E CB -0.245 29.497 29.700 0.070 0.000 0.741 22 E HN 0.587 nan 8.360 nan 0.000 0.458 23 Y N 0.352 120.655 120.300 0.005 0.000 2.206 23 Y HA 0.044 4.594 4.550 -0.000 0.000 0.292 23 Y C 0.666 176.569 175.900 0.004 0.000 1.123 23 Y CA 0.813 58.914 58.100 0.002 0.000 1.142 23 Y CB 0.484 38.944 38.460 -0.001 0.000 1.006 23 Y HN -0.197 nan 8.280 nan 0.000 0.518 24 V N 2.082 121.986 119.914 -0.018 0.000 2.567 24 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 24 V C -0.734 175.350 176.094 -0.016 0.000 1.047 24 V CA -1.054 61.177 62.300 -0.114 0.000 0.880 24 V CB 1.473 33.215 31.823 -0.136 0.000 1.009 24 V HN 0.194 nan 8.190 nan 0.000 0.429 25 K N 6.976 127.353 120.400 -0.039 0.000 2.715 25 K HA 0.353 4.673 4.320 -0.000 0.000 0.248 25 K C -0.469 176.125 176.600 -0.010 0.000 1.276 25 K CA -0.222 56.057 56.287 -0.014 0.000 1.209 25 K CB -0.270 32.217 32.500 -0.023 0.000 1.509 25 K HN 0.697 nan 8.250 nan 0.000 0.261 26 L N 3.449 124.676 121.223 0.007 0.000 2.319 26 L HA 0.152 4.492 4.340 -0.000 0.000 0.280 26 L C -1.451 175.422 176.870 0.005 0.000 1.099 26 L CA -1.980 52.865 54.840 0.008 0.000 0.828 26 L CB 1.060 43.135 42.059 0.026 0.000 1.150 26 L HN 0.312 nan 8.230 nan 0.000 0.442 27 P HA -0.215 nan 4.420 nan 0.000 0.217 27 P C 1.639 178.930 177.300 -0.016 0.000 1.151 27 P CA 0.891 63.984 63.100 -0.012 0.000 0.849 27 P CB 0.313 32.006 31.700 -0.013 0.000 0.787 28 V N -0.817 119.093 119.914 -0.007 0.000 2.427 28 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 28 V C 2.181 178.263 176.094 -0.020 0.000 1.051 28 V CA 1.511 63.804 62.300 -0.012 0.000 1.048 28 V CB -0.998 30.825 31.823 0.001 0.000 0.666 28 V HN -0.000 nan 8.190 nan 0.000 0.456 29 L N 0.066 121.295 121.223 0.011 0.000 2.083 29 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 29 L C 2.748 179.596 176.870 -0.037 0.000 1.083 29 L CA 1.524 56.378 54.840 0.023 0.000 0.752 29 L CB -0.825 41.296 42.059 0.103 0.000 0.899 29 L HN 0.419 nan 8.230 nan 0.000 0.433 30 A N 0.067 122.868 122.820 -0.031 0.000 1.933 30 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 30 A C 2.335 179.862 177.584 -0.094 0.000 1.175 30 A CA 1.556 53.561 52.037 -0.053 0.000 0.628 30 A CB -0.309 18.670 19.000 -0.036 0.000 0.814 30 A HN 0.313 nan 8.150 nan 0.000 0.444 31 K N -0.479 119.866 120.400 -0.092 0.000 2.057 31 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 31 K C 1.821 178.315 176.600 -0.178 0.000 1.049 31 K CA 1.535 57.755 56.287 -0.113 0.000 0.931 31 K CB -0.378 32.071 32.500 -0.085 0.000 0.714 31 K HN 0.543 nan 8.250 nan 0.000 0.440 32 I N 1.311 121.749 120.570 -0.219 0.000 2.179 32 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 32 I C 2.434 178.285 176.117 -0.443 0.000 1.088 32 I CA 0.880 61.956 61.300 -0.373 0.000 1.357 32 I CB -0.247 37.429 38.000 -0.540 0.000 1.051 32 I HN 0.208 nan 8.210 nan 0.000 0.409 33 L N 0.763 121.769 121.223 -0.361 0.000 2.013 33 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 33 L C 2.677 179.409 176.870 -0.231 0.000 1.073 33 L CA 1.966 56.651 54.840 -0.257 0.000 0.753 33 L CB -0.676 41.310 42.059 -0.122 0.000 0.890 33 L HN 0.331 nan 8.230 nan 0.000 0.432 34 E N 0.027 120.103 120.200 -0.206 0.000 2.118 34 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 34 E C 1.785 178.208 176.600 -0.294 0.000 0.992 34 E CA 1.255 57.531 56.400 -0.206 0.000 0.804 34 E CB -0.313 29.290 29.700 -0.162 0.000 0.741 34 E HN 0.558 nan 8.360 nan 0.000 0.458 35 D N 0.732 120.920 120.400 -0.354 0.000 2.144 35 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 35 D C 1.789 177.599 176.300 -0.817 0.000 0.984 35 D CA 0.788 54.471 54.000 -0.528 0.000 0.834 35 D CB -0.017 40.507 40.800 -0.459 0.000 0.955 35 D HN 0.170 nan 8.370 nan 0.000 0.465 36 E N 0.771 120.626 120.200 -0.576 0.000 2.107 36 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 36 E C 1.987 178.414 176.600 -0.288 0.000 0.982 36 E CA 0.450 56.581 56.400 -0.447 0.000 0.809 36 E CB -0.234 29.339 29.700 -0.211 0.000 0.756 36 E HN 0.497 nan 8.360 nan 0.000 0.459 37 E N 1.052 121.101 120.200 -0.252 0.000 2.118 37 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 37 E C 2.102 178.574 176.600 -0.214 0.000 0.992 37 E CA 1.069 57.364 56.400 -0.175 0.000 0.804 37 E CB -0.053 29.557 29.700 -0.150 0.000 0.741 37 E HN 0.114 nan 8.360 nan 0.000 0.458 38 K N 0.514 120.704 120.400 -0.351 0.000 2.057 38 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 38 K C 1.782 178.150 176.600 -0.387 0.000 1.049 38 K CA 1.529 57.525 56.287 -0.486 0.000 0.931 38 K CB -0.139 31.955 32.500 -0.678 0.000 0.714 38 K HN 0.344 nan 8.250 nan 0.000 0.440 39 H N 0.077 118.983 119.070 -0.273 0.000 2.352 39 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 39 H C 2.255 177.592 175.328 0.016 0.000 1.097 39 H CA 1.447 57.455 56.048 -0.067 0.000 1.311 39 H CB -0.007 29.744 29.762 -0.018 0.000 1.377 39 H HN 0.165 nan 8.280 nan 0.000 0.504 40 I N 0.504 121.124 120.570 0.082 0.000 2.202 40 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 40 I C 2.616 178.778 176.117 0.074 0.000 1.091 40 I CA 1.230 62.570 61.300 0.067 0.000 1.368 40 I CB -0.037 37.977 38.000 0.022 0.000 1.058 40 I HN 0.230 nan 8.210 nan 0.000 0.410 41 E N 0.541 120.763 120.200 0.037 0.000 2.077 41 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 41 E C 1.984 178.713 176.600 0.215 0.000 0.989 41 E CA 1.533 57.976 56.400 0.071 0.000 0.800 41 E CB -0.191 29.510 29.700 0.001 0.000 0.746 41 E HN 0.329 nan 8.360 nan 0.000 0.452 42 W N 0.647 121.966 121.300 0.032 0.000 2.333 42 W HA -0.103 4.556 4.660 -0.000 0.000 0.316 42 W C 2.166 178.688 176.519 0.005 0.000 1.215 42 W CA 0.977 58.337 57.345 0.025 0.000 1.278 42 W CB -1.146 28.341 29.460 0.044 0.000 1.154 42 W HN 0.179 nan 8.180 nan 0.000 0.486 43 L N -0.274 121.093 121.223 0.239 0.000 2.046 43 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 43 L C 2.287 179.193 176.870 0.060 0.000 1.077 43 L CA 1.517 56.417 54.840 0.101 0.000 0.747 43 L CB -0.901 41.200 42.059 0.069 0.000 0.896 43 L HN -0.005 nan 8.230 nan 0.000 0.432 44 E N -0.484 119.760 120.200 0.074 0.000 2.077 44 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 44 E C 2.119 178.746 176.600 0.044 0.000 0.989 44 E CA 1.789 58.216 56.400 0.045 0.000 0.800 44 E CB -0.137 29.588 29.700 0.043 0.000 0.746 44 E HN 0.433 nan 8.360 nan 0.000 0.452 45 T N 2.030 116.628 114.554 0.073 0.000 2.746 45 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 45 T C 2.066 176.779 174.700 0.022 0.000 1.039 45 T CA 1.417 63.551 62.100 0.057 0.000 1.142 45 T CB -0.299 68.625 68.868 0.093 0.000 0.866 45 T HN 0.346 nan 8.240 nan 0.000 0.444 46 I N -0.974 119.602 120.570 0.010 0.000 2.830 46 I HA 0.114 4.284 4.170 -0.000 0.000 0.263 46 I C 1.714 177.817 176.117 -0.023 0.000 1.230 46 I CA 1.203 62.490 61.300 -0.021 0.000 1.480 46 I CB -0.531 37.442 38.000 -0.045 0.000 1.095 46 I HN 0.152 nan 8.210 nan 0.000 0.455 47 L N 1.834 123.046 121.223 -0.018 0.000 2.599 47 L HA 0.353 4.693 4.340 -0.000 0.000 0.230 47 L C 1.115 177.979 176.870 -0.010 0.000 1.141 47 L CA 0.530 55.355 54.840 -0.025 0.000 0.877 47 L CB -0.699 41.342 42.059 -0.029 0.000 1.009 47 L HN 0.655 nan 8.230 nan 0.000 0.447 48 G N 0.000 108.799 108.800 -0.002 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 48 G CA 0.000 45.101 45.100 0.002 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925