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_A DATA FIRST_RESID 5 DATA SEQUENCE IELSLEQQFS IRSFATQVQN XSHDQAKDFL VKLYEQXVVR EATYQELLKH DATA SEQUENCE QW 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.125 176.117 0.013 0.000 1.063 5 I CA 0.000 61.306 61.300 0.010 0.000 1.566 5 I CB 0.000 38.005 38.000 0.008 0.000 1.214 6 E N 2.787 122.994 120.200 0.012 0.000 2.180 6 E HA 0.678 5.029 4.350 0.001 0.000 0.283 6 E C -0.655 175.956 176.600 0.019 0.000 1.061 6 E CA -0.332 56.078 56.400 0.015 0.000 0.861 6 E CB 0.679 30.387 29.700 0.014 0.000 1.056 6 E HN 1.123 nan 8.360 nan 0.000 0.407 7 L N 2.406 123.644 121.223 0.025 0.000 2.334 7 L HA 0.404 4.745 4.340 0.001 0.000 0.277 7 L C 1.263 178.157 176.870 0.040 0.000 1.075 7 L CA -0.842 54.017 54.840 0.032 0.000 0.804 7 L CB 1.777 43.859 42.059 0.038 0.000 1.174 7 L HN 0.747 nan 8.230 nan 0.000 0.438 8 S N 1.668 117.392 115.700 0.041 0.000 2.589 8 S HA 0.059 4.529 4.470 0.001 0.000 0.265 8 S C 0.902 175.549 174.600 0.078 0.000 1.342 8 S CA -0.605 57.623 58.200 0.047 0.000 1.005 8 S CB 0.848 64.069 63.200 0.035 0.000 0.909 8 S HN 0.563 nan 8.310 nan 0.000 0.555 9 L N 1.463 122.739 121.223 0.087 0.000 2.079 9 L HA -0.113 4.228 4.340 0.001 0.000 0.210 9 L C 2.740 179.734 176.870 0.208 0.000 1.081 9 L CA 2.388 57.322 54.840 0.157 0.000 0.752 9 L CB -1.179 40.953 42.059 0.122 0.000 0.896 9 L HN 0.998 nan 8.230 nan 0.000 0.433 10 E N -1.473 118.782 120.200 0.092 0.000 2.072 10 E HA -0.286 4.064 4.350 0.001 0.000 0.191 10 E C 1.947 178.627 176.600 0.134 0.000 0.985 10 E CA 1.308 57.752 56.400 0.073 0.000 0.801 10 E CB -0.592 29.110 29.700 0.004 0.000 0.750 10 E HN 0.654 nan 8.360 nan 0.000 0.452 11 Q N 0.644 120.506 119.800 0.103 0.000 2.124 11 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 11 Q C 2.316 178.386 176.000 0.117 0.000 0.977 11 Q CA 1.956 57.814 55.803 0.092 0.000 0.850 11 Q CB -0.104 28.670 28.738 0.060 0.000 0.901 11 Q HN 0.447 nan 8.270 nan 0.000 0.429 12 Q N -0.392 119.491 119.800 0.139 0.000 2.084 12 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 12 Q C 1.753 177.812 176.000 0.098 0.000 0.978 12 Q CA 1.304 57.168 55.803 0.102 0.000 0.844 12 Q CB -0.103 28.687 28.738 0.086 0.000 0.898 12 Q HN 0.298 nan 8.270 nan 0.000 0.426 13 F N 0.441 120.409 119.950 0.031 0.000 2.113 13 F HA -0.189 4.339 4.527 0.001 0.000 0.297 13 F C 2.572 178.400 175.800 0.047 0.000 1.103 13 F CA 1.262 59.282 58.000 0.034 0.000 1.248 13 F CB -0.330 38.685 39.000 0.027 0.000 0.999 13 F HN -0.062 nan 8.300 nan 0.000 0.475 14 S N 0.323 116.160 115.700 0.228 0.000 2.368 14 S HA -0.170 4.300 4.470 0.001 0.000 0.225 14 S C 2.119 176.809 174.600 0.149 0.000 1.030 14 S CA 1.412 59.706 58.200 0.157 0.000 0.999 14 S CB -0.516 62.748 63.200 0.107 0.000 0.844 14 S HN 0.269 nan 8.310 nan 0.000 0.459 15 I N 1.012 121.658 120.570 0.127 0.000 2.315 15 I HA -0.119 4.052 4.170 0.001 0.000 0.248 15 I C 2.636 178.840 176.117 0.146 0.000 1.117 15 I CA 0.964 62.352 61.300 0.147 0.000 1.404 15 I CB -0.246 37.816 38.000 0.103 0.000 1.071 15 I HN 0.173 nan 8.210 nan 0.000 0.419 16 R N 0.736 121.277 120.500 0.068 0.000 2.081 16 R HA -0.142 4.199 4.340 0.001 0.000 0.235 16 R C 2.388 178.714 176.300 0.043 0.000 1.131 16 R CA 1.727 57.837 56.100 0.015 0.000 0.960 16 R CB -0.091 30.157 30.300 -0.087 0.000 0.856 16 R HN 0.203 nan 8.270 nan 0.000 0.436 17 S N 0.447 116.198 115.700 0.084 0.000 2.359 17 S HA -0.181 4.289 4.470 0.001 0.000 0.224 17 S C 1.446 176.120 174.600 0.124 0.000 1.035 17 S CA 1.511 59.770 58.200 0.098 0.000 1.018 17 S CB -0.439 62.839 63.200 0.130 0.000 0.876 17 S HN 0.386 nan 8.310 nan 0.000 0.448 18 F N 2.441 122.405 119.950 0.024 0.000 2.146 18 F HA -0.027 4.500 4.527 0.001 0.000 0.298 18 F C 2.340 178.149 175.800 0.015 0.000 1.096 18 F CA 0.803 58.818 58.000 0.026 0.000 1.275 18 F CB -0.861 38.173 39.000 0.056 0.000 1.008 18 F HN 0.165 nan 8.300 nan 0.000 0.480 19 A N -0.522 122.302 122.820 0.007 0.000 1.940 19 A HA -0.215 4.106 4.320 0.001 0.000 0.219 19 A C 2.205 179.709 177.584 -0.133 0.000 1.176 19 A CA 2.386 54.371 52.037 -0.086 0.000 0.631 19 A CB -1.468 17.531 19.000 -0.002 0.000 0.814 19 A HN 0.437 nan 8.150 nan 0.000 0.446 20 T N 0.126 114.626 114.554 -0.091 0.000 2.720 20 T HA -0.196 4.155 4.350 0.001 0.000 0.268 20 T C 2.047 176.669 174.700 -0.129 0.000 1.037 20 T CA 1.785 63.833 62.100 -0.087 0.000 1.144 20 T CB -0.282 68.556 68.868 -0.051 0.000 0.864 20 T HN 0.660 nan 8.240 nan 0.000 0.444 21 Q N 0.175 119.867 119.800 -0.180 0.000 2.079 21 Q HA -0.038 4.302 4.340 0.001 0.000 0.200 21 Q C 2.589 178.417 176.000 -0.286 0.000 0.974 21 Q CA 1.057 56.727 55.803 -0.222 0.000 0.840 21 Q CB -0.329 28.266 28.738 -0.238 0.000 0.898 21 Q HN 0.347 nan 8.270 nan 0.000 0.430 22 V N 1.955 121.623 119.914 -0.410 0.000 2.427 22 V HA -0.266 3.855 4.120 0.001 0.000 0.248 22 V C 2.326 178.307 176.094 -0.187 0.000 1.051 22 V CA 2.105 64.195 62.300 -0.351 0.000 1.048 22 V CB -0.694 30.869 31.823 -0.434 0.000 0.666 22 V HN 0.504 nan 8.190 nan 0.000 0.456 23 Q N -0.025 119.683 119.800 -0.154 0.000 2.488 23 Q HA -0.021 4.320 4.340 0.001 0.000 0.211 23 Q C 0.814 176.766 176.000 -0.081 0.000 0.967 23 Q CA 0.686 56.431 55.803 -0.097 0.000 0.926 23 Q CB -0.106 28.585 28.738 -0.078 0.000 0.992 23 Q HN 0.612 nan 8.270 nan 0.000 0.506 27 H N 0.453 119.527 119.070 0.006 0.000 2.290 27 H HA -0.092 4.465 4.556 0.001 0.000 0.298 27 H C 1.231 176.572 175.328 0.022 0.000 1.087 27 H CA 2.220 58.275 56.048 0.012 0.000 1.291 27 H CB -0.104 29.663 29.762 0.009 0.000 1.369 27 H HN 0.635 nan 8.280 nan 0.000 0.492 28 D N 0.085 120.587 120.400 0.170 0.000 2.144 28 D HA -0.136 4.505 4.640 0.001 0.000 0.200 28 D C 2.199 178.561 176.300 0.104 0.000 0.978 28 D CA 0.952 55.004 54.000 0.086 0.000 0.833 28 D CB -0.142 40.672 40.800 0.023 0.000 0.961 28 D HN 0.586 nan 8.370 nan 0.000 0.470 29 Q N 0.321 120.178 119.800 0.096 0.000 2.124 29 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 29 Q C 2.183 178.267 176.000 0.139 0.000 0.977 29 Q CA 1.347 57.206 55.803 0.094 0.000 0.850 29 Q CB -0.026 28.740 28.738 0.047 0.000 0.901 29 Q HN 0.193 nan 8.270 nan 0.000 0.429 30 A N 1.254 124.151 122.820 0.129 0.000 1.897 30 A HA -0.173 4.147 4.320 0.001 0.000 0.215 30 A C 1.894 179.579 177.584 0.169 0.000 1.181 30 A CA 1.254 53.377 52.037 0.145 0.000 0.620 30 A CB -0.228 18.819 19.000 0.078 0.000 0.821 30 A HN 0.145 nan 8.150 nan 0.000 0.443 31 K N -0.254 120.242 120.400 0.160 0.000 2.032 31 K HA -0.163 4.157 4.320 0.001 0.000 0.209 31 K C 1.528 178.197 176.600 0.114 0.000 1.048 31 K CA 1.595 57.962 56.287 0.134 0.000 0.927 31 K CB -0.274 32.311 32.500 0.142 0.000 0.712 31 K HN 0.391 nan 8.250 nan 0.000 0.441 32 D N 0.176 120.653 120.400 0.128 0.000 2.144 32 D HA -0.148 4.493 4.640 0.001 0.000 0.200 32 D C 1.633 178.029 176.300 0.159 0.000 0.978 32 D CA 0.899 54.972 54.000 0.122 0.000 0.833 32 D CB -0.190 40.684 40.800 0.123 0.000 0.961 32 D HN 0.072 nan 8.370 nan 0.000 0.470 33 F N 1.159 121.154 119.950 0.075 0.000 2.259 33 F HA 0.033 4.560 4.527 0.001 0.000 0.298 33 F C 2.095 177.967 175.800 0.119 0.000 1.088 33 F CA 0.483 58.541 58.000 0.097 0.000 1.358 33 F CB -0.231 38.833 39.000 0.106 0.000 1.040 33 F HN -0.121 nan 8.300 nan 0.000 0.505 34 L N -0.620 120.622 121.223 0.031 0.000 2.042 34 L HA -0.240 4.101 4.340 0.001 0.000 0.210 34 L C 2.267 179.107 176.870 -0.050 0.000 1.076 34 L CA 1.465 56.295 54.840 -0.017 0.000 0.749 34 L CB -0.519 41.573 42.059 0.055 0.000 0.893 34 L HN -0.003 nan 8.230 nan 0.000 0.432 35 V N -0.440 119.464 119.914 -0.017 0.000 2.427 35 V HA -0.267 3.854 4.120 0.001 0.000 0.248 35 V C 2.542 178.629 176.094 -0.011 0.000 1.051 35 V CA 1.498 63.807 62.300 0.015 0.000 1.048 35 V CB -0.593 31.245 31.823 0.025 0.000 0.666 35 V HN 0.409 nan 8.190 nan 0.000 0.456 36 K N -0.039 120.299 120.400 -0.103 0.000 2.057 36 K HA -0.153 4.167 4.320 0.001 0.000 0.206 36 K C 2.178 178.637 176.600 -0.236 0.000 1.050 36 K CA 1.419 57.619 56.287 -0.145 0.000 0.935 36 K CB -0.329 32.088 32.500 -0.139 0.000 0.715 36 K HN 0.353 nan 8.250 nan 0.000 0.439 37 L N 0.714 121.675 121.223 -0.437 0.000 2.046 37 L HA -0.186 4.155 4.340 0.001 0.000 0.208 37 L C 2.293 179.081 176.870 -0.137 0.000 1.077 37 L CA 1.648 56.270 54.840 -0.365 0.000 0.747 37 L CB -0.763 41.016 42.059 -0.466 0.000 0.896 37 L HN 0.210 nan 8.230 nan 0.000 0.432 38 Y N 0.410 120.617 120.300 -0.155 0.000 2.200 38 Y HA -0.255 4.295 4.550 0.001 0.000 0.290 38 Y C 2.619 178.478 175.900 -0.068 0.000 1.137 38 Y CA 2.106 60.155 58.100 -0.085 0.000 1.163 38 Y CB -0.213 38.211 38.460 -0.059 0.000 0.988 38 Y HN 0.448 nan 8.280 nan 0.000 0.518 39 E N 0.460 120.619 120.200 -0.069 0.000 2.085 39 E HA -0.245 4.105 4.350 0.001 0.000 0.194 39 E C 1.308 177.814 176.600 -0.157 0.000 0.994 39 E CA 0.837 57.168 56.400 -0.115 0.000 0.801 39 E CB -0.188 29.495 29.700 -0.028 0.000 0.743 39 E HN 0.611 nan 8.360 nan 0.000 0.453 43 V N 1.076 120.920 119.914 -0.117 0.000 2.343 43 V HA -0.244 3.877 4.120 0.001 0.000 0.247 43 V C 2.539 178.588 176.094 -0.075 0.000 1.051 43 V CA 2.892 65.144 62.300 -0.080 0.000 1.036 43 V CB -0.725 31.055 31.823 -0.073 0.000 0.654 43 V HN 0.457 nan 8.190 nan 0.000 0.451 44 R N -0.240 120.216 120.500 -0.073 0.000 2.091 44 R HA -0.230 4.111 4.340 0.001 0.000 0.238 44 R C 2.366 178.677 176.300 0.018 0.000 1.136 44 R CA 1.833 57.894 56.100 -0.065 0.000 0.959 44 R CB -0.310 29.989 30.300 -0.003 0.000 0.856 44 R HN 0.544 nan 8.270 nan 0.000 0.437 45 E N 0.736 120.966 120.200 0.050 0.000 2.085 45 E HA -0.169 4.182 4.350 0.001 0.000 0.194 45 E C 1.798 178.439 176.600 0.069 0.000 0.994 45 E CA 1.599 58.055 56.400 0.093 0.000 0.801 45 E CB -0.108 29.602 29.700 0.018 0.000 0.743 45 E HN 0.351 nan 8.360 nan 0.000 0.453 46 A N -0.501 122.325 122.820 0.010 0.000 1.930 46 A HA -0.153 4.167 4.320 0.001 0.000 0.217 46 A C 2.407 179.994 177.584 0.005 0.000 1.175 46 A CA 1.974 54.015 52.037 0.006 0.000 0.627 46 A CB -0.919 18.072 19.000 -0.015 0.000 0.815 46 A HN 0.363 nan 8.150 nan 0.000 0.443 47 T N -1.289 113.238 114.554 -0.045 0.000 2.777 47 T HA -0.119 4.232 4.350 0.001 0.000 0.266 47 T C 1.730 176.377 174.700 -0.088 0.000 1.040 47 T CA 1.619 63.654 62.100 -0.107 0.000 1.141 47 T CB -0.430 68.307 68.868 -0.219 0.000 0.868 47 T HN 0.505 nan 8.240 nan 0.000 0.444 48 Y N 1.870 122.179 120.300 0.014 0.000 2.224 48 Y HA -0.090 4.461 4.550 0.001 0.000 0.289 48 Y C 2.724 178.648 175.900 0.039 0.000 1.146 48 Y CA 0.722 58.836 58.100 0.025 0.000 1.182 48 Y CB -0.527 37.941 38.460 0.013 0.000 0.983 48 Y HN 0.296 nan 8.280 nan 0.000 0.524 49 Q N -0.361 119.547 119.800 0.180 0.000 2.119 49 Q HA -0.183 4.158 4.340 0.001 0.000 0.201 49 Q C 2.107 178.172 176.000 0.109 0.000 0.972 49 Q CA 1.292 57.166 55.803 0.119 0.000 0.847 49 Q CB -0.096 28.685 28.738 0.073 0.000 0.903 49 Q HN 0.547 nan 8.270 nan 0.000 0.433 50 E N 0.433 120.696 120.200 0.105 0.000 2.106 50 E HA -0.152 4.198 4.350 0.001 0.000 0.192 50 E C 2.050 178.784 176.600 0.225 0.000 0.984 50 E CA 0.738 57.225 56.400 0.144 0.000 0.806 50 E CB 0.017 29.797 29.700 0.132 0.000 0.750 50 E HN 0.360 nan 8.360 nan 0.000 0.458 51 L N 0.569 121.896 121.223 0.173 0.000 2.093 51 L HA -0.183 4.157 4.340 0.001 0.000 0.208 51 L C 2.519 179.503 176.870 0.190 0.000 1.085 51 L CA 0.720 55.665 54.840 0.174 0.000 0.755 51 L CB -0.308 41.838 42.059 0.145 0.000 0.904 51 L HN 0.147 nan 8.230 nan 0.000 0.435 52 L N -0.112 121.230 121.223 0.198 0.000 2.027 52 L HA -0.239 4.101 4.340 0.001 0.000 0.206 52 L C 2.711 179.731 176.870 0.249 0.000 1.074 52 L CA 1.374 56.355 54.840 0.236 0.000 0.745 52 L CB -0.408 41.780 42.059 0.215 0.000 0.898 52 L HN 0.229 nan 8.230 nan 0.000 0.433 53 K N -0.363 120.122 120.400 0.142 0.000 2.103 53 K HA -0.227 4.094 4.320 0.001 0.000 0.207 53 K C 1.705 178.282 176.600 -0.037 0.000 1.048 53 K CA 1.635 57.944 56.287 0.037 0.000 0.930 53 K CB -0.102 32.349 32.500 -0.082 0.000 0.716 53 K HN 0.395 nan 8.250 nan 0.000 0.444 54 H N -0.308 118.805 119.070 0.072 0.000 2.543 54 H HA 0.071 4.627 4.556 0.001 0.000 0.269 54 H C 1.487 176.806 175.328 -0.014 0.000 1.005 54 H CA 0.368 56.433 56.048 0.028 0.000 1.146 54 H CB 0.478 30.249 29.762 0.014 0.000 1.353 54 H HN 0.338 nan 8.280 nan 0.000 0.595 55 Q N -0.931 118.896 119.800 0.044 0.000 2.141 55 Q HA -0.008 4.333 4.340 0.001 0.000 0.194 55 Q C 0.201 176.072 176.000 -0.214 0.000 0.975 55 Q CA 0.444 56.147 55.803 -0.167 0.000 0.834 55 Q CB 0.285 28.812 28.738 -0.351 0.000 0.916 55 Q HN 0.375 nan 8.270 nan 0.000 0.484 56 W N 0.000 121.305 121.300 0.008 0.000 2.388 56 W HA 0.000 4.660 4.660 0.001 0.000 0.303 56 W CA 0.000 57.343 57.345 -0.004 0.000 1.226 56 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 56 W HN 0.000 nan 8.180 nan 0.000 0.535