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 1ojh_1_D DATA FIRST_RESID 2 DATA SEQUENCE NQPIELSLEQ QFSIRSFATQ VQNXSHDQAK DFLVKLYEQX VVREATYQEL DATA SEQUENCE LKHQWG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.502 175.510 -0.013 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 2 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 3 Q N 1.252 121.043 119.800 -0.015 0.000 2.544 3 Q HA 0.778 5.118 4.340 0.000 0.000 0.291 3 Q C -2.713 173.277 176.000 -0.016 0.000 1.068 3 Q CA -1.276 54.519 55.803 -0.014 0.000 0.785 3 Q CB -0.543 28.187 28.738 -0.013 0.000 1.481 3 Q HN 0.079 nan 8.270 nan 0.000 0.430 4 P HA 0.386 nan 4.420 nan 0.000 0.267 4 P C -0.042 177.246 177.300 -0.020 0.000 1.200 4 P CA -0.453 62.637 63.100 -0.017 0.000 0.772 4 P CB -0.052 31.641 31.700 -0.013 0.000 0.855 5 I N -2.309 118.247 120.570 -0.024 0.000 2.872 5 I HA 0.414 4.584 4.170 0.000 0.000 0.291 5 I C 0.302 176.406 176.117 -0.022 0.000 1.216 5 I CA -0.175 61.109 61.300 -0.026 0.000 1.424 5 I CB -0.490 37.490 38.000 -0.033 0.000 1.351 5 I HN 0.431 nan 8.210 nan 0.000 0.592 6 E N 6.688 126.873 120.200 -0.024 0.000 2.183 6 E HA 0.636 4.986 4.350 0.000 0.000 0.271 6 E C -0.692 175.892 176.600 -0.027 0.000 0.919 6 E CA -0.953 55.434 56.400 -0.023 0.000 0.781 6 E CB 1.203 30.889 29.700 -0.024 0.000 1.140 6 E HN 0.786 nan 8.360 nan 0.000 0.402 7 L N 2.210 123.418 121.223 -0.025 0.000 2.416 7 L HA 0.307 4.647 4.340 0.000 0.000 0.272 7 L C 1.342 178.186 176.870 -0.043 0.000 1.161 7 L CA -0.480 54.343 54.840 -0.027 0.000 0.845 7 L CB 1.144 43.192 42.059 -0.017 0.000 1.119 7 L HN 0.808 nan 8.230 nan 0.000 0.464 8 S N 2.359 118.031 115.700 -0.047 0.000 2.624 8 S HA 0.102 4.572 4.470 0.000 0.000 0.263 8 S C 0.862 175.396 174.600 -0.109 0.000 1.287 8 S CA -0.674 57.485 58.200 -0.067 0.000 0.990 8 S CB 1.087 64.256 63.200 -0.053 0.000 0.950 8 S HN 0.571 nan 8.310 nan 0.000 0.561 9 L N 0.920 122.044 121.223 -0.164 0.000 2.042 9 L HA -0.026 4.314 4.340 0.000 0.000 0.210 9 L C 2.433 179.108 176.870 -0.326 0.000 1.076 9 L CA 2.038 56.685 54.840 -0.322 0.000 0.749 9 L CB -1.063 40.768 42.059 -0.380 0.000 0.893 9 L HN 0.852 nan 8.230 nan 0.000 0.432 10 E N -0.565 119.543 120.200 -0.153 0.000 2.118 10 E HA -0.257 4.093 4.350 0.000 0.000 0.195 10 E C 2.240 178.856 176.600 0.027 0.000 0.992 10 E CA 1.511 57.899 56.400 -0.020 0.000 0.804 10 E CB -0.178 29.527 29.700 0.009 0.000 0.741 10 E HN 0.612 nan 8.360 nan 0.000 0.458 11 Q N -0.154 119.640 119.800 -0.010 0.000 2.079 11 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 11 Q C 2.246 178.268 176.000 0.036 0.000 0.974 11 Q CA 1.301 57.112 55.803 0.013 0.000 0.840 11 Q CB -0.048 28.687 28.738 -0.005 0.000 0.898 11 Q HN 0.346 nan 8.270 nan 0.000 0.430 12 Q N -0.608 119.193 119.800 0.003 0.000 2.079 12 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 12 Q C 1.793 177.905 176.000 0.186 0.000 0.974 12 Q CA 0.859 56.689 55.803 0.044 0.000 0.840 12 Q CB 0.036 28.759 28.738 -0.026 0.000 0.898 12 Q HN 0.300 nan 8.270 nan 0.000 0.430 13 F N 0.364 120.326 119.950 0.021 0.000 2.161 13 F HA -0.200 4.327 4.527 0.000 0.000 0.300 13 F C 2.672 178.494 175.800 0.037 0.000 1.089 13 F CA 1.191 59.207 58.000 0.025 0.000 1.282 13 F CB -1.113 37.899 39.000 0.021 0.000 1.010 13 F HN 0.035 nan 8.300 nan 0.000 0.485 14 S N 0.134 115.969 115.700 0.224 0.000 2.383 14 S HA -0.133 4.337 4.470 0.000 0.000 0.227 14 S C 2.177 176.866 174.600 0.148 0.000 1.026 14 S CA 1.044 59.332 58.200 0.146 0.000 0.981 14 S CB -0.356 62.899 63.200 0.091 0.000 0.818 14 S HN 0.299 nan 8.310 nan 0.000 0.472 15 I N 0.624 121.277 120.570 0.138 0.000 2.252 15 I HA -0.082 4.088 4.170 0.000 0.000 0.245 15 I C 2.776 178.998 176.117 0.174 0.000 1.102 15 I CA 1.186 62.578 61.300 0.153 0.000 1.385 15 I CB -0.227 37.839 38.000 0.109 0.000 1.064 15 I HN 0.214 nan 8.210 nan 0.000 0.414 16 R N 0.548 121.135 120.500 0.145 0.000 2.115 16 R HA -0.069 4.271 4.340 0.000 0.000 0.226 16 R C 2.364 178.703 176.300 0.066 0.000 1.100 16 R CA 1.303 57.463 56.100 0.099 0.000 0.980 16 R CB -0.147 30.214 30.300 0.102 0.000 0.875 16 R HN 0.155 nan 8.270 nan 0.000 0.445 17 S N -0.080 115.670 115.700 0.083 0.000 2.368 17 S HA -0.115 4.355 4.470 0.000 0.000 0.224 17 S C 1.379 176.030 174.600 0.085 0.000 1.029 17 S CA 1.099 59.331 58.200 0.053 0.000 0.988 17 S CB -0.387 62.849 63.200 0.059 0.000 0.838 17 S HN 0.346 nan 8.310 nan 0.000 0.462 18 F N 2.739 122.676 119.950 -0.021 0.000 2.126 18 F HA -0.095 4.432 4.527 0.000 0.000 0.299 18 F C 2.306 178.060 175.800 -0.078 0.000 1.096 18 F CA 0.859 58.827 58.000 -0.053 0.000 1.255 18 F CB -0.862 38.111 39.000 -0.044 0.000 0.997 18 F HN 0.176 nan 8.300 nan 0.000 0.479 19 A N -0.360 122.403 122.820 -0.095 0.000 1.972 19 A HA -0.204 4.116 4.320 0.000 0.000 0.219 19 A C 2.270 179.734 177.584 -0.200 0.000 1.169 19 A CA 2.341 54.264 52.037 -0.190 0.000 0.635 19 A CB -1.607 17.361 19.000 -0.054 0.000 0.810 19 A HN 0.542 nan 8.150 nan 0.000 0.446 20 T N -1.858 112.615 114.554 -0.135 0.000 2.788 20 T HA -0.234 4.117 4.350 0.000 0.000 0.268 20 T C 1.836 176.442 174.700 -0.158 0.000 1.044 20 T CA 1.602 63.631 62.100 -0.117 0.000 1.139 20 T CB -0.526 68.298 68.868 -0.073 0.000 0.867 20 T HN 0.641 nan 8.240 nan 0.000 0.454 21 Q N 0.514 120.185 119.800 -0.214 0.000 2.119 21 Q HA 0.015 4.355 4.340 0.000 0.000 0.201 21 Q C 2.632 178.430 176.000 -0.337 0.000 0.972 21 Q CA 1.281 56.938 55.803 -0.244 0.000 0.847 21 Q CB -0.406 28.194 28.738 -0.231 0.000 0.903 21 Q HN 0.454 nan 8.270 nan 0.000 0.433 22 V N 1.322 120.934 119.914 -0.502 0.000 2.515 22 V HA -0.254 3.866 4.120 0.000 0.000 0.250 22 V C 2.319 178.260 176.094 -0.254 0.000 1.058 22 V CA 1.734 63.751 62.300 -0.472 0.000 1.064 22 V CB -0.582 30.881 31.823 -0.601 0.000 0.675 22 V HN 0.407 nan 8.190 nan 0.000 0.461 23 Q N 0.318 119.998 119.800 -0.199 0.000 2.181 23 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 23 Q C 0.981 176.924 176.000 -0.095 0.000 0.980 23 Q CA 1.072 56.801 55.803 -0.124 0.000 0.862 23 Q CB 0.077 28.755 28.738 -0.101 0.000 0.905 23 Q HN 0.652 nan 8.270 nan 0.000 0.429 27 H N 1.103 120.176 119.070 0.004 0.000 2.272 27 H HA -0.186 4.370 4.556 0.000 0.000 0.289 27 H C 0.988 176.330 175.328 0.024 0.000 1.100 27 H CA 2.950 59.005 56.048 0.011 0.000 1.209 27 H CB -0.388 29.379 29.762 0.008 0.000 1.348 27 H HN 0.728 nan 8.280 nan 0.000 0.481 28 D N 0.221 120.708 120.400 0.145 0.000 2.144 28 D HA -0.112 4.528 4.640 0.000 0.000 0.200 28 D C 2.493 178.819 176.300 0.043 0.000 0.978 28 D CA 0.826 54.877 54.000 0.084 0.000 0.833 28 D CB -0.307 40.560 40.800 0.112 0.000 0.961 28 D HN 0.581 nan 8.370 nan 0.000 0.470 29 Q N 0.396 120.229 119.800 0.056 0.000 2.079 29 Q HA -0.046 4.295 4.340 0.000 0.000 0.200 29 Q C 2.255 178.313 176.000 0.098 0.000 0.974 29 Q CA 1.378 57.230 55.803 0.081 0.000 0.840 29 Q CB -0.107 28.675 28.738 0.073 0.000 0.898 29 Q HN 0.211 nan 8.270 nan 0.000 0.430 30 A N 1.469 124.306 122.820 0.028 0.000 1.902 30 A HA -0.212 4.108 4.320 0.000 0.000 0.217 30 A C 1.934 179.541 177.584 0.039 0.000 1.181 30 A CA 1.471 53.516 52.037 0.013 0.000 0.623 30 A CB -0.278 18.686 19.000 -0.059 0.000 0.818 30 A HN 0.154 nan 8.150 nan 0.000 0.443 31 K N -0.606 119.769 120.400 -0.042 0.000 2.062 31 K HA -0.114 4.206 4.320 0.000 0.000 0.205 31 K C 1.448 178.070 176.600 0.036 0.000 1.051 31 K CA 1.346 57.605 56.287 -0.046 0.000 0.941 31 K CB -0.219 32.192 32.500 -0.148 0.000 0.719 31 K HN 0.386 nan 8.250 nan 0.000 0.440 32 D N 0.425 120.860 120.400 0.057 0.000 2.144 32 D HA -0.144 4.496 4.640 0.000 0.000 0.200 32 D C 1.635 177.993 176.300 0.095 0.000 0.978 32 D CA 0.889 54.927 54.000 0.063 0.000 0.833 32 D CB -0.224 40.607 40.800 0.052 0.000 0.961 32 D HN 0.035 nan 8.370 nan 0.000 0.470 33 F N 1.061 121.035 119.950 0.039 0.000 2.171 33 F HA -0.065 4.462 4.527 0.000 0.000 0.300 33 F C 2.192 178.044 175.800 0.087 0.000 1.090 33 F CA 0.798 58.844 58.000 0.076 0.000 1.293 33 F CB -0.253 38.811 39.000 0.107 0.000 1.013 33 F HN -0.106 nan 8.300 nan 0.000 0.486 34 L N -1.126 120.282 121.223 0.308 0.000 2.012 34 L HA -0.258 4.082 4.340 0.000 0.000 0.210 34 L C 2.355 179.329 176.870 0.172 0.000 1.073 34 L CA 1.100 56.072 54.840 0.219 0.000 0.748 34 L CB -0.834 41.290 42.059 0.109 0.000 0.891 34 L HN -0.061 nan 8.230 nan 0.000 0.431 35 V N -0.340 119.645 119.914 0.118 0.000 2.295 35 V HA -0.300 3.820 4.120 0.000 0.000 0.246 35 V C 2.485 178.633 176.094 0.090 0.000 1.049 35 V CA 1.766 64.129 62.300 0.106 0.000 1.024 35 V CB -0.441 31.420 31.823 0.063 0.000 0.648 35 V HN 0.381 nan 8.190 nan 0.000 0.447 36 K N -0.664 119.747 120.400 0.018 0.000 2.057 36 K HA -0.162 4.158 4.320 0.000 0.000 0.206 36 K C 2.077 178.647 176.600 -0.051 0.000 1.050 36 K CA 1.311 57.560 56.287 -0.064 0.000 0.935 36 K CB -0.277 32.108 32.500 -0.193 0.000 0.715 36 K HN 0.267 nan 8.250 nan 0.000 0.439 37 L N 0.144 121.373 121.223 0.010 0.000 2.056 37 L HA -0.184 4.156 4.340 0.000 0.000 0.207 37 L C 2.081 179.021 176.870 0.116 0.000 1.078 37 L CA 1.689 56.577 54.840 0.080 0.000 0.749 37 L CB -0.663 41.544 42.059 0.247 0.000 0.901 37 L HN 0.174 nan 8.230 nan 0.000 0.433 38 Y N 0.580 120.901 120.300 0.035 0.000 2.224 38 Y HA -0.245 4.305 4.550 0.000 0.000 0.289 38 Y C 2.630 178.537 175.900 0.012 0.000 1.146 38 Y CA 2.086 60.203 58.100 0.028 0.000 1.182 38 Y CB -0.245 38.234 38.460 0.032 0.000 0.983 38 Y HN 0.485 nan 8.280 nan 0.000 0.524 39 E N 0.178 120.355 120.200 -0.038 0.000 2.077 39 E HA -0.194 4.156 4.350 0.000 0.000 0.193 39 E C 0.788 177.304 176.600 -0.140 0.000 0.989 39 E CA 0.676 57.008 56.400 -0.114 0.000 0.800 39 E CB -0.073 29.605 29.700 -0.036 0.000 0.746 39 E HN 0.581 nan 8.360 nan 0.000 0.452 43 V N 1.042 120.882 119.914 -0.124 0.000 2.343 43 V HA -0.236 3.885 4.120 0.000 0.000 0.247 43 V C 2.508 178.561 176.094 -0.068 0.000 1.051 43 V CA 2.839 65.089 62.300 -0.084 0.000 1.036 43 V CB -0.713 31.061 31.823 -0.080 0.000 0.654 43 V HN 0.437 nan 8.190 nan 0.000 0.451 44 R N -0.317 120.150 120.500 -0.055 0.000 2.075 44 R HA -0.181 4.159 4.340 0.000 0.000 0.232 44 R C 2.425 178.765 176.300 0.067 0.000 1.126 44 R CA 1.642 57.725 56.100 -0.030 0.000 0.963 44 R CB -0.292 30.024 30.300 0.027 0.000 0.858 44 R HN 0.695 nan 8.270 nan 0.000 0.435 45 E N 0.781 121.027 120.200 0.077 0.000 2.077 45 E HA -0.193 4.157 4.350 0.000 0.000 0.193 45 E C 1.854 178.506 176.600 0.086 0.000 0.989 45 E CA 1.267 57.737 56.400 0.117 0.000 0.800 45 E CB -0.054 29.669 29.700 0.039 0.000 0.746 45 E HN 0.331 nan 8.360 nan 0.000 0.452 46 A N 0.364 123.195 122.820 0.018 0.000 1.972 46 A HA -0.156 4.164 4.320 0.000 0.000 0.219 46 A C 2.353 179.938 177.584 0.001 0.000 1.169 46 A CA 1.961 54.001 52.037 0.005 0.000 0.635 46 A CB -0.840 18.148 19.000 -0.021 0.000 0.810 46 A HN 0.376 nan 8.150 nan 0.000 0.446 47 T N -1.434 113.097 114.554 -0.039 0.000 2.737 47 T HA -0.104 4.246 4.350 0.000 0.000 0.265 47 T C 1.744 176.400 174.700 -0.073 0.000 1.038 47 T CA 1.618 63.656 62.100 -0.103 0.000 1.144 47 T CB -0.420 68.321 68.868 -0.212 0.000 0.866 47 T HN 0.511 nan 8.240 nan 0.000 0.434 48 Y N 1.906 122.206 120.300 -0.000 0.000 2.242 48 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 48 Y C 2.744 178.657 175.900 0.022 0.000 1.137 48 Y CA 0.727 58.835 58.100 0.013 0.000 1.181 48 Y CB -0.532 37.933 38.460 0.008 0.000 0.989 48 Y HN 0.290 nan 8.280 nan 0.000 0.527 49 Q N -0.505 119.401 119.800 0.176 0.000 2.124 49 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 49 Q C 2.094 178.144 176.000 0.083 0.000 0.977 49 Q CA 1.697 57.565 55.803 0.108 0.000 0.850 49 Q CB -0.114 28.667 28.738 0.071 0.000 0.901 49 Q HN 0.372 nan 8.270 nan 0.000 0.429 50 E N 1.025 121.260 120.200 0.059 0.000 2.047 50 E HA -0.143 4.207 4.350 0.000 0.000 0.191 50 E C 1.770 178.404 176.600 0.056 0.000 0.987 50 E CA 0.976 57.399 56.400 0.038 0.000 0.799 50 E CB -0.248 29.456 29.700 0.006 0.000 0.752 50 E HN 0.287 nan 8.360 nan 0.000 0.449 51 L N -0.004 121.259 121.223 0.067 0.000 2.079 51 L HA -0.178 4.162 4.340 0.000 0.000 0.210 51 L C 2.357 179.327 176.870 0.166 0.000 1.081 51 L CA 1.034 55.933 54.840 0.098 0.000 0.752 51 L CB -0.365 41.766 42.059 0.120 0.000 0.896 51 L HN 0.226 nan 8.230 nan 0.000 0.433 52 L N -0.835 120.487 121.223 0.165 0.000 2.552 52 L HA -0.096 4.244 4.340 0.000 0.000 0.227 52 L C 2.209 179.167 176.870 0.147 0.000 1.146 52 L CA 0.537 55.482 54.840 0.175 0.000 0.858 52 L CB -0.223 41.920 42.059 0.140 0.000 0.969 52 L HN 0.163 nan 8.230 nan 0.000 0.451 53 K N -1.083 119.385 120.400 0.113 0.000 2.366 53 K HA -0.083 4.237 4.320 0.000 0.000 0.198 53 K C 0.513 177.151 176.600 0.063 0.000 1.044 53 K CA 0.052 56.383 56.287 0.074 0.000 0.973 53 K CB -0.044 32.484 32.500 0.045 0.000 0.767 53 K HN 0.171 nan 8.250 nan 0.000 0.475 54 H N 1.748 120.810 119.070 -0.012 0.000 3.034 54 H HA -0.010 4.546 4.556 0.000 0.000 0.324 54 H C -0.600 174.674 175.328 -0.089 0.000 1.015 54 H CA 0.705 56.673 56.048 -0.133 0.000 1.429 54 H CB 0.354 29.932 29.762 -0.306 0.000 1.429 54 H HN -0.006 nan 8.280 nan 0.000 0.585 55 Q N 4.689 124.113 119.800 -0.626 0.000 2.340 55 Q HA 0.117 4.457 4.340 0.000 0.000 0.259 55 Q C -0.888 174.817 176.000 -0.491 0.000 0.964 55 Q CA -0.557 55.044 55.803 -0.337 0.000 0.900 55 Q CB 1.040 29.666 28.738 -0.187 0.000 1.228 55 Q HN 0.635 nan 8.270 nan 0.000 0.449 56 W N 2.315 123.529 121.300 -0.144 0.000 2.335 56 W HA 0.465 5.125 4.660 0.000 0.000 0.306 56 W C 0.888 177.405 176.519 -0.003 0.000 1.216 56 W CA 0.825 58.175 57.345 0.008 0.000 1.237 56 W CB 0.983 30.500 29.460 0.095 0.000 1.243 56 W HN 0.911 nan 8.180 nan 0.000 0.493 57 G N 0.000 108.914 108.800 0.189 0.000 0.000 57 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 57 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 57 G CA 0.000 45.170 45.100 0.117 0.000 0.000 57 G HN 0.000 nan 8.290 nan 0.000 0.000