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_F DATA FIRST_RESID 5 DATA SEQUENCE IELSLEQQFS IRSFATQVQN XSHDQAKDFL VKLYEQXVVR EATYQELLKH 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 0.000 176.112 176.117 -0.008 0.000 1.063 5 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 5 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 6 E N 1.600 121.797 120.200 -0.006 0.000 2.092 6 E HA 0.787 5.137 4.350 0.000 0.000 0.271 6 E C -0.644 175.958 176.600 0.003 0.000 0.919 6 E CA -0.484 55.916 56.400 0.000 0.000 0.760 6 E CB 1.039 30.739 29.700 0.000 0.000 1.106 6 E HN 0.836 nan 8.360 nan 0.000 0.408 7 L N 2.158 123.387 121.223 0.009 0.000 2.350 7 L HA 0.462 4.803 4.340 0.000 0.000 0.275 7 L C 1.318 178.201 176.870 0.021 0.000 1.099 7 L CA -0.887 53.962 54.840 0.015 0.000 0.808 7 L CB 1.734 43.805 42.059 0.020 0.000 1.149 7 L HN 0.743 nan 8.230 nan 0.000 0.442 8 S N 2.303 118.017 115.700 0.024 0.000 2.596 8 S HA 0.187 4.657 4.470 0.000 0.000 0.260 8 S C 1.179 175.804 174.600 0.042 0.000 1.336 8 S CA -0.612 57.604 58.200 0.027 0.000 0.993 8 S CB 0.700 63.914 63.200 0.025 0.000 0.923 8 S HN 0.581 nan 8.310 nan 0.000 0.567 9 L N 0.579 121.825 121.223 0.038 0.000 2.046 9 L HA -0.126 4.214 4.340 0.000 0.000 0.208 9 L C 2.932 179.855 176.870 0.088 0.000 1.077 9 L CA 1.763 56.633 54.840 0.050 0.000 0.747 9 L CB -0.776 41.293 42.059 0.017 0.000 0.896 9 L HN 0.808 nan 8.230 nan 0.000 0.432 10 E N -0.222 120.022 120.200 0.074 0.000 2.058 10 E HA -0.277 4.074 4.350 0.000 0.000 0.194 10 E C 2.273 178.948 176.600 0.126 0.000 0.997 10 E CA 1.395 57.858 56.400 0.105 0.000 0.801 10 E CB -0.037 29.704 29.700 0.068 0.000 0.746 10 E HN 0.545 nan 8.360 nan 0.000 0.450 11 Q N 0.210 120.059 119.800 0.082 0.000 2.083 11 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 11 Q C 2.190 178.231 176.000 0.068 0.000 0.969 11 Q CA 1.070 56.909 55.803 0.060 0.000 0.838 11 Q CB 0.042 28.801 28.738 0.036 0.000 0.900 11 Q HN 0.292 nan 8.270 nan 0.000 0.436 12 Q N -0.289 119.562 119.800 0.085 0.000 2.084 12 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 12 Q C 1.736 177.804 176.000 0.113 0.000 0.978 12 Q CA 1.283 57.137 55.803 0.086 0.000 0.844 12 Q CB -0.162 28.631 28.738 0.092 0.000 0.898 12 Q HN 0.294 nan 8.270 nan 0.000 0.426 13 F N 1.203 121.166 119.950 0.022 0.000 2.234 13 F HA -0.168 4.359 4.527 0.000 0.000 0.299 13 F C 2.435 178.258 175.800 0.040 0.000 1.087 13 F CA 1.326 59.343 58.000 0.027 0.000 1.340 13 F CB -0.214 38.800 39.000 0.022 0.000 1.031 13 F HN 0.051 nan 8.300 nan 0.000 0.500 14 S N 0.341 116.063 115.700 0.037 0.000 2.382 14 S HA -0.210 4.260 4.470 0.000 0.000 0.228 14 S C 2.104 176.673 174.600 -0.052 0.000 1.027 14 S CA 1.536 59.727 58.200 -0.014 0.000 0.991 14 S CB -1.097 62.128 63.200 0.043 0.000 0.823 14 S HN 0.469 nan 8.310 nan 0.000 0.469 15 I N 1.534 122.082 120.570 -0.037 0.000 2.179 15 I HA -0.150 4.020 4.170 0.000 0.000 0.242 15 I C 3.056 179.151 176.117 -0.036 0.000 1.088 15 I CA 1.707 63.006 61.300 -0.002 0.000 1.357 15 I CB -0.343 37.660 38.000 0.004 0.000 1.051 15 I HN 0.297 nan 8.210 nan 0.000 0.409 16 R N 0.523 120.930 120.500 -0.155 0.000 2.081 16 R HA -0.190 4.150 4.340 0.000 0.000 0.235 16 R C 2.533 178.660 176.300 -0.289 0.000 1.131 16 R CA 1.854 57.823 56.100 -0.218 0.000 0.960 16 R CB -0.276 29.860 30.300 -0.273 0.000 0.856 16 R HN 0.279 nan 8.270 nan 0.000 0.436 17 S N -0.541 114.885 115.700 -0.456 0.000 2.368 17 S HA -0.170 4.301 4.470 0.000 0.000 0.224 17 S C 1.734 176.260 174.600 -0.122 0.000 1.029 17 S CA 1.135 59.123 58.200 -0.354 0.000 0.988 17 S CB -0.444 62.503 63.200 -0.422 0.000 0.838 17 S HN 0.469 nan 8.310 nan 0.000 0.462 18 F N 2.572 122.406 119.950 -0.194 0.000 2.134 18 F HA 0.090 4.617 4.527 0.000 0.000 0.299 18 F C 2.376 178.079 175.800 -0.162 0.000 1.097 18 F CA 1.106 59.014 58.000 -0.154 0.000 1.264 18 F CB -1.064 37.858 39.000 -0.130 0.000 1.001 18 F HN 0.281 nan 8.300 nan 0.000 0.479 19 A N -0.482 122.233 122.820 -0.176 0.000 1.917 19 A HA -0.219 4.101 4.320 0.000 0.000 0.219 19 A C 2.206 179.631 177.584 -0.265 0.000 1.182 19 A CA 2.437 54.326 52.037 -0.247 0.000 0.633 19 A CB -1.473 17.460 19.000 -0.112 0.000 0.819 19 A HN 0.457 nan 8.150 nan 0.000 0.448 20 T N -0.050 114.379 114.554 -0.208 0.000 2.777 20 T HA -0.163 4.187 4.350 0.000 0.000 0.266 20 T C 2.054 176.636 174.700 -0.196 0.000 1.040 20 T CA 1.676 63.676 62.100 -0.167 0.000 1.141 20 T CB -0.274 68.521 68.868 -0.123 0.000 0.868 20 T HN 0.648 nan 8.240 nan 0.000 0.444 21 Q N 0.342 119.996 119.800 -0.243 0.000 2.096 21 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 21 Q C 2.539 178.330 176.000 -0.348 0.000 0.982 21 Q CA 1.148 56.800 55.803 -0.252 0.000 0.850 21 Q CB -0.427 28.182 28.738 -0.216 0.000 0.901 21 Q HN 0.336 nan 8.270 nan 0.000 0.422 22 V N 1.056 120.636 119.914 -0.557 0.000 2.407 22 V HA -0.244 3.876 4.120 0.000 0.000 0.248 22 V C 2.174 178.098 176.094 -0.284 0.000 1.055 22 V CA 1.484 63.471 62.300 -0.521 0.000 1.049 22 V CB -0.475 30.941 31.823 -0.678 0.000 0.662 22 V HN 0.356 nan 8.190 nan 0.000 0.455 23 Q N -0.065 119.598 119.800 -0.230 0.000 2.291 23 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 23 Q C 1.208 177.144 176.000 -0.108 0.000 0.976 23 Q CA 0.848 56.566 55.803 -0.142 0.000 0.875 23 Q CB -0.501 28.168 28.738 -0.115 0.000 0.927 23 Q HN 0.704 nan 8.270 nan 0.000 0.450 27 H N 0.968 120.035 119.070 -0.005 0.000 2.289 27 H HA -0.141 4.415 4.556 0.000 0.000 0.296 27 H C 0.908 176.244 175.328 0.014 0.000 1.091 27 H CA 2.698 58.746 56.048 -0.000 0.000 1.274 27 H CB -0.435 29.326 29.762 -0.001 0.000 1.364 27 H HN 0.682 nan 8.280 nan 0.000 0.490 28 D N 0.362 120.831 120.400 0.115 0.000 2.144 28 D HA -0.113 4.527 4.640 0.000 0.000 0.200 28 D C 2.545 178.852 176.300 0.012 0.000 0.978 28 D CA 0.902 54.924 54.000 0.038 0.000 0.833 28 D CB -0.274 40.589 40.800 0.104 0.000 0.961 28 D HN 0.566 nan 8.370 nan 0.000 0.470 29 Q N 0.230 120.054 119.800 0.041 0.000 2.046 29 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 29 Q C 2.222 178.277 176.000 0.091 0.000 0.975 29 Q CA 1.417 57.265 55.803 0.074 0.000 0.836 29 Q CB -0.106 28.675 28.738 0.072 0.000 0.896 29 Q HN 0.219 nan 8.270 nan 0.000 0.428 30 A N 1.461 124.291 122.820 0.016 0.000 1.898 30 A HA -0.199 4.121 4.320 0.000 0.000 0.216 30 A C 1.918 179.516 177.584 0.024 0.000 1.181 30 A CA 1.438 53.474 52.037 -0.003 0.000 0.620 30 A CB -0.271 18.689 19.000 -0.067 0.000 0.819 30 A HN 0.161 nan 8.150 nan 0.000 0.442 31 K N -0.408 119.947 120.400 -0.074 0.000 2.057 31 K HA -0.128 4.192 4.320 0.000 0.000 0.206 31 K C 1.485 178.085 176.600 0.000 0.000 1.050 31 K CA 1.390 57.624 56.287 -0.087 0.000 0.935 31 K CB -0.261 32.087 32.500 -0.253 0.000 0.715 31 K HN 0.379 nan 8.250 nan 0.000 0.439 32 D N 0.549 120.962 120.400 0.022 0.000 2.117 32 D HA -0.157 4.483 4.640 0.000 0.000 0.197 32 D C 1.656 178.014 176.300 0.096 0.000 0.987 32 D CA 0.925 54.953 54.000 0.046 0.000 0.829 32 D CB -0.264 40.558 40.800 0.038 0.000 0.961 32 D HN 0.038 nan 8.370 nan 0.000 0.460 33 F N 0.939 120.901 119.950 0.020 0.000 2.134 33 F HA -0.141 4.387 4.527 0.000 0.000 0.299 33 F C 2.107 177.948 175.800 0.067 0.000 1.097 33 F CA 0.643 58.678 58.000 0.058 0.000 1.264 33 F CB -0.319 38.738 39.000 0.094 0.000 1.001 33 F HN -0.094 nan 8.300 nan 0.000 0.479 34 L N -0.291 121.132 121.223 0.332 0.000 2.012 34 L HA -0.173 4.167 4.340 0.000 0.000 0.210 34 L C 2.296 179.264 176.870 0.163 0.000 1.073 34 L CA 1.612 56.590 54.840 0.230 0.000 0.748 34 L CB -1.061 41.069 42.059 0.118 0.000 0.891 34 L HN 0.024 nan 8.230 nan 0.000 0.431 35 V N -0.394 119.579 119.914 0.099 0.000 2.343 35 V HA -0.260 3.861 4.120 0.000 0.000 0.247 35 V C 2.614 178.764 176.094 0.093 0.000 1.051 35 V CA 1.871 64.218 62.300 0.078 0.000 1.036 35 V CB -0.676 31.165 31.823 0.031 0.000 0.654 35 V HN 0.440 nan 8.190 nan 0.000 0.451 36 K N 0.491 120.912 120.400 0.036 0.000 2.097 36 K HA -0.145 4.175 4.320 0.000 0.000 0.205 36 K C 1.888 178.478 176.600 -0.017 0.000 1.050 36 K CA 1.490 57.760 56.287 -0.028 0.000 0.938 36 K CB -0.671 31.748 32.500 -0.135 0.000 0.718 36 K HN 0.317 nan 8.250 nan 0.000 0.442 37 L N 0.025 121.267 121.223 0.032 0.000 2.017 37 L HA -0.126 4.214 4.340 0.000 0.000 0.208 37 L C 2.105 179.031 176.870 0.094 0.000 1.073 37 L CA 1.826 56.709 54.840 0.072 0.000 0.745 37 L CB -0.907 41.271 42.059 0.199 0.000 0.894 37 L HN 0.356 nan 8.230 nan 0.000 0.432 38 Y N 0.530 120.844 120.300 0.023 0.000 2.128 38 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 38 Y C 2.676 178.571 175.900 -0.009 0.000 1.154 38 Y CA 2.283 60.392 58.100 0.013 0.000 1.149 38 Y CB -0.234 38.237 38.460 0.019 0.000 0.976 38 Y HN 0.498 nan 8.280 nan 0.000 0.505 39 E N -0.041 120.219 120.200 0.100 0.000 2.058 39 E HA -0.201 4.149 4.350 0.000 0.000 0.194 39 E C 0.774 177.319 176.600 -0.092 0.000 0.997 39 E CA 0.835 57.237 56.400 0.003 0.000 0.801 39 E CB -0.076 29.643 29.700 0.033 0.000 0.746 39 E HN 0.430 nan 8.360 nan 0.000 0.450 43 V N 1.072 120.879 119.914 -0.178 0.000 2.427 43 V HA -0.186 3.934 4.120 0.000 0.000 0.248 43 V C 2.477 178.447 176.094 -0.207 0.000 1.051 43 V CA 2.682 64.891 62.300 -0.153 0.000 1.048 43 V CB -0.641 31.108 31.823 -0.123 0.000 0.666 43 V HN 0.505 nan 8.190 nan 0.000 0.456 44 R N 0.756 121.090 120.500 -0.277 0.000 2.148 44 R HA -0.147 4.193 4.340 0.000 0.000 0.227 44 R C 2.055 177.953 176.300 -0.669 0.000 1.103 44 R CA 1.459 57.293 56.100 -0.444 0.000 0.983 44 R CB -0.540 29.471 30.300 -0.481 0.000 0.874 44 R HN 0.512 nan 8.270 nan 0.000 0.451 45 E N -0.211 119.708 120.200 -0.469 0.000 2.209 45 E HA -0.092 4.258 4.350 0.000 0.000 0.196 45 E C 1.584 178.083 176.600 -0.167 0.000 0.993 45 E CA 1.397 57.616 56.400 -0.302 0.000 0.819 45 E CB -0.245 29.387 29.700 -0.114 0.000 0.745 45 E HN 0.414 nan 8.360 nan 0.000 0.477 46 A N -0.653 122.068 122.820 -0.166 0.000 1.933 46 A HA -0.161 4.159 4.320 0.000 0.000 0.218 46 A C 2.385 179.924 177.584 -0.076 0.000 1.175 46 A CA 1.911 53.892 52.037 -0.093 0.000 0.628 46 A CB -0.840 18.108 19.000 -0.087 0.000 0.814 46 A HN 0.321 nan 8.150 nan 0.000 0.444 47 T N -0.969 113.503 114.554 -0.138 0.000 2.777 47 T HA -0.110 4.240 4.350 0.000 0.000 0.266 47 T C 1.736 176.473 174.700 0.062 0.000 1.040 47 T CA 1.577 63.637 62.100 -0.067 0.000 1.141 47 T CB -0.406 68.394 68.868 -0.114 0.000 0.868 47 T HN 0.530 nan 8.240 nan 0.000 0.444 48 Y N 1.892 122.177 120.300 -0.025 0.000 2.145 48 Y HA -0.041 4.509 4.550 0.000 0.000 0.286 48 Y C 2.754 178.643 175.900 -0.018 0.000 1.145 48 Y CA 0.227 58.314 58.100 -0.022 0.000 1.148 48 Y CB -0.967 37.478 38.460 -0.025 0.000 0.981 48 Y HN 0.161 nan 8.280 nan 0.000 0.507 49 Q N 0.311 120.197 119.800 0.144 0.000 2.170 49 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 49 Q C 1.944 177.972 176.000 0.046 0.000 0.976 49 Q CA 1.074 56.920 55.803 0.072 0.000 0.858 49 Q CB -0.172 28.590 28.738 0.040 0.000 0.907 49 Q HN 0.559 nan 8.270 nan 0.000 0.433 50 E N 0.509 120.733 120.200 0.040 0.000 2.106 50 E HA -0.131 4.219 4.350 0.000 0.000 0.192 50 E C 2.095 178.712 176.600 0.029 0.000 0.984 50 E CA 0.382 56.797 56.400 0.025 0.000 0.806 50 E CB -0.229 29.479 29.700 0.013 0.000 0.750 50 E HN 0.190 nan 8.360 nan 0.000 0.458 51 L N 0.724 121.974 121.223 0.044 0.000 2.046 51 L HA -0.154 4.186 4.340 0.000 0.000 0.208 51 L C 2.004 178.888 176.870 0.023 0.000 1.077 51 L CA 1.313 56.174 54.840 0.035 0.000 0.747 51 L CB -0.403 41.683 42.059 0.045 0.000 0.896 51 L HN 0.043 nan 8.230 nan 0.000 0.432 52 L N -0.593 120.648 121.223 0.029 0.000 2.465 52 L HA -0.068 4.272 4.340 0.000 0.000 0.224 52 L C 2.261 179.139 176.870 0.012 0.000 1.145 52 L CA 1.053 55.902 54.840 0.017 0.000 0.834 52 L CB -1.117 40.954 42.059 0.020 0.000 0.944 52 L HN 0.198 nan 8.230 nan 0.000 0.451 53 K N -0.600 119.809 120.400 0.014 0.000 1.984 53 K HA 0.033 4.353 4.320 0.000 0.000 0.209 53 K C 1.045 177.648 176.600 0.006 0.000 1.046 53 K CA 1.230 57.522 56.287 0.009 0.000 0.934 53 K CB -1.282 31.224 32.500 0.009 0.000 0.717 53 K HN 0.447 nan 8.250 nan 0.000 0.438 54 H N 0.000 119.074 119.070 0.006 0.000 0.000 54 H HA 0.000 4.556 4.556 0.000 0.000 0.000 54 H CA 0.000 56.050 56.048 0.004 0.000 0.000 54 H CB 0.000 29.764 29.762 0.003 0.000 0.000 54 H HN 0.000 nan 8.280 nan 0.000 0.000