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 1vdf_1_B DATA FIRST_RESID 27 DATA SEQUENCE MDLAPQMLRE LQETNAALQD VRELLRQQVK EITFLKNTVM ECDACG 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.300 176.300 -0.000 0.000 1.140 27 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 27 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 28 D N 0.108 120.508 120.400 -0.000 0.000 2.825 28 D HA 0.536 5.176 4.640 -0.000 0.000 0.327 28 D C -0.622 175.678 176.300 -0.000 0.000 1.277 28 D CA -0.429 53.571 54.000 -0.000 0.000 0.950 28 D CB 1.458 42.258 40.800 0.000 0.000 1.438 28 D HN 0.240 nan 8.370 nan 0.000 0.526 29 L N 0.931 122.154 121.223 -0.000 0.000 2.857 29 L HA 0.344 4.684 4.340 -0.000 0.000 0.249 29 L C 1.749 178.619 176.870 -0.000 0.000 1.172 29 L CA -0.068 54.772 54.840 -0.000 0.000 0.980 29 L CB 0.326 42.385 42.059 -0.000 0.000 1.299 29 L HN 0.348 nan 8.230 nan 0.000 0.535 30 A N 1.515 124.335 122.820 -0.000 0.000 1.865 30 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 30 A C -0.206 177.378 177.584 -0.000 0.000 1.191 30 A CA 1.638 53.675 52.037 -0.000 0.000 0.623 30 A CB -1.535 17.465 19.000 -0.000 0.000 0.826 30 A HN 0.248 nan 8.150 nan 0.000 0.444 31 P HA -0.190 nan 4.420 nan 0.000 0.216 31 P C 1.365 178.665 177.300 -0.000 0.000 1.153 31 P CA 1.709 64.809 63.100 -0.000 0.000 0.858 31 P CB -0.159 31.541 31.700 -0.000 0.000 0.789 32 Q N -1.618 118.182 119.800 -0.000 0.000 2.119 32 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 32 Q C 2.261 178.261 176.000 -0.000 0.000 0.972 32 Q CA 1.264 57.066 55.803 -0.000 0.000 0.847 32 Q CB -0.481 28.257 28.738 -0.000 0.000 0.903 32 Q HN 0.269 nan 8.270 nan 0.000 0.433 33 M N 0.011 119.611 119.600 -0.000 0.000 2.132 33 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 33 M C 2.169 178.469 176.300 -0.000 0.000 1.065 33 M CA 1.182 56.482 55.300 -0.000 0.000 1.122 33 M CB -0.237 32.363 32.600 0.000 0.000 1.365 33 M HN 0.299 nan 8.290 nan 0.000 0.411 34 L N 0.088 121.310 121.223 -0.000 0.000 2.012 34 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 34 L C 2.697 179.567 176.870 -0.000 0.000 1.073 34 L CA 1.697 56.537 54.840 -0.000 0.000 0.748 34 L CB -0.464 41.595 42.059 -0.000 0.000 0.891 34 L HN 0.272 nan 8.230 nan 0.000 0.431 35 R N 0.453 120.953 120.500 -0.000 0.000 2.083 35 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 35 R C 2.044 178.344 176.300 -0.000 0.000 1.137 35 R CA 1.762 57.861 56.100 -0.000 0.000 0.951 35 R CB -0.544 29.756 30.300 -0.000 0.000 0.851 35 R HN 0.340 nan 8.270 nan 0.000 0.434 36 E N 0.545 120.745 120.200 -0.000 0.000 2.077 36 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 36 E C 2.135 178.735 176.600 -0.000 0.000 0.989 36 E CA 1.465 57.865 56.400 -0.000 0.000 0.800 36 E CB -0.351 29.349 29.700 -0.000 0.000 0.746 36 E HN 0.410 nan 8.360 nan 0.000 0.452 37 L N 0.705 121.928 121.223 -0.000 0.000 2.046 37 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 37 L C 2.648 179.518 176.870 -0.000 0.000 1.077 37 L CA 1.336 56.176 54.840 0.000 0.000 0.747 37 L CB -0.509 41.550 42.059 0.000 0.000 0.896 37 L HN 0.126 nan 8.230 nan 0.000 0.432 38 Q N -0.282 119.518 119.800 -0.000 0.000 2.084 38 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 38 Q C 2.184 178.184 176.000 -0.000 0.000 0.978 38 Q CA 1.706 57.509 55.803 -0.000 0.000 0.844 38 Q CB -0.143 28.595 28.738 -0.000 0.000 0.898 38 Q HN 0.476 nan 8.270 nan 0.000 0.426 39 E N -0.133 120.067 120.200 -0.000 0.000 2.204 39 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 39 E C 1.525 178.125 176.600 -0.000 0.000 0.989 39 E CA 1.153 57.553 56.400 -0.000 0.000 0.824 39 E CB 0.216 29.916 29.700 -0.000 0.000 0.756 39 E HN 0.254 nan 8.360 nan 0.000 0.477 40 T N 1.167 115.721 114.554 -0.000 0.000 2.777 40 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 40 T C 1.576 176.276 174.700 0.000 0.000 1.040 40 T CA 1.177 63.276 62.100 0.000 0.000 1.141 40 T CB -0.191 68.677 68.868 0.000 0.000 0.868 40 T HN 0.183 nan 8.240 nan 0.000 0.444 41 N N 1.527 120.227 118.700 -0.000 0.000 2.058 41 N HA -0.021 4.719 4.740 -0.000 0.000 0.191 41 N C 2.188 177.698 175.510 -0.000 0.000 1.037 41 N CA 1.403 54.453 53.050 -0.000 0.000 0.848 41 N CB -0.733 37.754 38.487 -0.000 0.000 1.021 41 N HN 0.394 nan 8.380 nan 0.000 0.422 42 A N 1.035 123.855 122.820 -0.000 0.000 1.917 42 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 42 A C 2.360 179.944 177.584 -0.001 0.000 1.182 42 A CA 2.248 54.284 52.037 -0.001 0.000 0.633 42 A CB -0.861 18.139 19.000 -0.001 0.000 0.819 42 A HN 0.360 nan 8.150 nan 0.000 0.448 43 A N -0.609 122.211 122.820 -0.000 0.000 1.898 43 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 43 A C 2.150 179.734 177.584 -0.000 0.000 1.181 43 A CA 1.377 53.414 52.037 -0.000 0.000 0.620 43 A CB -0.540 18.460 19.000 -0.000 0.000 0.819 43 A HN 0.463 nan 8.150 nan 0.000 0.442 44 L N -0.161 121.062 121.223 0.000 0.000 2.131 44 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 44 L C 2.881 179.751 176.870 0.000 0.000 1.092 44 L CA 1.179 56.019 54.840 0.000 0.000 0.759 44 L CB -0.480 41.579 42.059 0.000 0.000 0.903 44 L HN 0.479 nan 8.230 nan 0.000 0.435 45 Q N -0.309 119.490 119.800 -0.000 0.000 2.096 45 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 45 Q C 1.649 177.649 176.000 -0.001 0.000 0.982 45 Q CA 2.049 57.852 55.803 -0.000 0.000 0.850 45 Q CB -0.456 28.282 28.738 -0.001 0.000 0.901 45 Q HN 0.536 nan 8.270 nan 0.000 0.422 46 D N 0.300 120.699 120.400 -0.001 0.000 2.097 46 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 46 D C 2.017 178.316 176.300 -0.001 0.000 0.984 46 D CA 0.794 54.793 54.000 -0.001 0.000 0.826 46 D CB 0.206 41.005 40.800 -0.001 0.000 0.973 46 D HN -0.035 nan 8.370 nan 0.000 0.460 47 V N 0.908 120.822 119.914 -0.000 0.000 2.332 47 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 47 V C 2.416 178.510 176.094 0.001 0.000 1.055 47 V CA 2.168 64.468 62.300 0.000 0.000 1.038 47 V CB -0.580 31.243 31.823 0.001 0.000 0.651 47 V HN 0.292 nan 8.190 nan 0.000 0.450 48 R N 0.254 120.755 120.500 0.001 0.000 2.115 48 R HA -0.139 4.201 4.340 -0.000 0.000 0.226 48 R C 2.201 178.502 176.300 0.001 0.000 1.100 48 R CA 1.754 57.855 56.100 0.001 0.000 0.980 48 R CB -0.469 29.832 30.300 0.001 0.000 0.875 48 R HN 0.552 nan 8.270 nan 0.000 0.445 49 E N 1.149 121.349 120.200 -0.000 0.000 2.077 49 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 49 E C 2.055 178.654 176.600 -0.001 0.000 0.989 49 E CA 1.260 57.659 56.400 -0.001 0.000 0.800 49 E CB -0.018 29.680 29.700 -0.002 0.000 0.746 49 E HN 0.468 nan 8.360 nan 0.000 0.452 50 L N 0.551 121.773 121.223 -0.001 0.000 2.056 50 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 50 L C 2.692 179.562 176.870 0.000 0.000 1.078 50 L CA 0.751 55.590 54.840 -0.001 0.000 0.749 50 L CB -0.294 41.765 42.059 -0.001 0.000 0.901 50 L HN 0.195 nan 8.230 nan 0.000 0.433 51 L N -0.791 120.433 121.223 0.002 0.000 2.141 51 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 51 L C 2.815 179.688 176.870 0.005 0.000 1.094 51 L CA 1.090 55.933 54.840 0.004 0.000 0.763 51 L CB -0.367 41.694 42.059 0.004 0.000 0.908 51 L HN 0.225 nan 8.230 nan 0.000 0.437 52 R N -0.452 120.050 120.500 0.004 0.000 2.075 52 R HA -0.216 4.124 4.340 -0.000 0.000 0.232 52 R C 2.266 178.568 176.300 0.005 0.000 1.126 52 R CA 1.512 57.615 56.100 0.005 0.000 0.963 52 R CB -0.264 30.038 30.300 0.003 0.000 0.858 52 R HN 0.409 nan 8.270 nan 0.000 0.435 53 Q N 0.685 120.486 119.800 0.000 0.000 2.167 53 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 53 Q C 2.065 178.065 176.000 0.001 0.000 0.970 53 Q CA 1.457 57.258 55.803 -0.004 0.000 0.855 53 Q CB 0.134 28.867 28.738 -0.009 0.000 0.911 53 Q HN 0.363 nan 8.270 nan 0.000 0.438 54 Q N -0.520 119.282 119.800 0.005 0.000 2.083 54 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 54 Q C 2.037 178.048 176.000 0.019 0.000 0.969 54 Q CA 1.333 57.142 55.803 0.010 0.000 0.838 54 Q CB 0.260 29.003 28.738 0.008 0.000 0.900 54 Q HN 0.337 nan 8.270 nan 0.000 0.436 55 V N 1.239 121.164 119.914 0.018 0.000 2.392 55 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 55 V C 2.260 178.376 176.094 0.037 0.000 1.059 55 V CA 1.966 64.281 62.300 0.025 0.000 1.051 55 V CB -0.541 31.294 31.823 0.020 0.000 0.658 55 V HN 0.315 nan 8.190 nan 0.000 0.455 56 K N -0.332 120.088 120.400 0.033 0.000 2.057 56 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 56 K C 2.277 178.920 176.600 0.072 0.000 1.049 56 K CA 1.392 57.707 56.287 0.047 0.000 0.931 56 K CB -0.054 32.459 32.500 0.021 0.000 0.714 56 K HN 0.522 nan 8.250 nan 0.000 0.440 57 E N 0.577 120.804 120.200 0.045 0.000 2.047 57 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 57 E C 2.149 178.817 176.600 0.113 0.000 0.987 57 E CA 1.039 57.475 56.400 0.059 0.000 0.799 57 E CB -0.226 29.488 29.700 0.022 0.000 0.752 57 E HN 0.348 nan 8.360 nan 0.000 0.449 58 I N 1.433 122.049 120.570 0.076 0.000 2.163 58 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 58 I C 2.484 178.648 176.117 0.078 0.000 1.085 58 I CA 1.480 62.821 61.300 0.067 0.000 1.347 58 I CB -0.454 37.570 38.000 0.041 0.000 1.044 58 I HN 0.069 nan 8.210 nan 0.000 0.408 59 T N 0.623 115.226 114.554 0.083 0.000 2.684 59 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 59 T C 1.727 176.480 174.700 0.089 0.000 1.036 59 T CA 1.599 63.742 62.100 0.072 0.000 1.148 59 T CB -0.518 68.391 68.868 0.069 0.000 0.863 59 T HN 0.226 nan 8.240 nan 0.000 0.436 60 F N 1.320 121.270 119.950 -0.000 0.000 2.126 60 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 60 F C 2.034 177.834 175.800 -0.000 0.000 1.096 60 F CA 0.771 58.771 58.000 -0.000 0.000 1.255 60 F CB -0.454 38.546 39.000 -0.000 0.000 0.997 60 F HN 0.024 nan 8.300 nan 0.000 0.479 61 L N 0.957 122.292 121.223 0.186 0.000 2.012 61 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 61 L C 2.474 179.338 176.870 -0.010 0.000 1.073 61 L CA 2.084 56.977 54.840 0.090 0.000 0.748 61 L CB -1.082 41.030 42.059 0.089 0.000 0.891 61 L HN 0.164 nan 8.230 nan 0.000 0.431 62 K N -0.587 119.808 120.400 -0.008 0.000 2.034 62 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 62 K C 1.908 178.462 176.600 -0.076 0.000 1.051 62 K CA 2.105 58.373 56.287 -0.031 0.000 0.931 62 K CB -0.218 32.272 32.500 -0.017 0.000 0.715 62 K HN 0.470 nan 8.250 nan 0.000 0.446 63 N N 0.064 118.684 118.700 -0.134 0.000 2.084 63 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 63 N C 1.818 177.210 175.510 -0.197 0.000 1.030 63 N CA 1.788 54.730 53.050 -0.179 0.000 0.849 63 N CB -0.873 37.462 38.487 -0.252 0.000 1.012 63 N HN 0.257 nan 8.380 nan 0.000 0.423 64 T N 1.319 115.715 114.554 -0.263 0.000 2.699 64 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 64 T C 2.134 176.776 174.700 -0.096 0.000 1.036 64 T CA 0.911 62.895 62.100 -0.195 0.000 1.147 64 T CB -0.326 68.452 68.868 -0.149 0.000 0.862 64 T HN -0.009 nan 8.240 nan 0.000 0.446 65 V N 1.561 121.433 119.914 -0.071 0.000 2.427 65 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 65 V C 2.468 178.535 176.094 -0.045 0.000 1.051 65 V CA 1.269 63.545 62.300 -0.041 0.000 1.048 65 V CB -0.515 31.292 31.823 -0.025 0.000 0.666 65 V HN 0.519 nan 8.190 nan 0.000 0.456 66 M N -0.820 118.745 119.600 -0.059 0.000 2.279 66 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 66 M C 1.660 177.929 176.300 -0.050 0.000 1.062 66 M CA 1.546 56.815 55.300 -0.052 0.000 1.099 66 M CB -0.393 32.172 32.600 -0.060 0.000 1.394 66 M HN 0.365 nan 8.290 nan 0.000 0.426 67 E N -0.344 119.820 120.200 -0.061 0.000 2.569 67 E HA 0.047 4.397 4.350 -0.000 0.000 0.205 67 E C -0.654 175.923 176.600 -0.038 0.000 1.006 67 E CA -0.316 56.053 56.400 -0.051 0.000 0.985 67 E CB 0.554 30.216 29.700 -0.063 0.000 1.060 67 E HN 0.288 nan 8.360 nan 0.000 0.460 68 C N 1.288 120.568 119.300 -0.032 0.000 2.540 68 C HA 0.050 4.510 4.460 -0.000 0.000 0.377 68 C C 1.692 176.672 174.990 -0.016 0.000 1.274 68 C CA -0.357 58.648 59.018 -0.021 0.000 1.718 68 C CB -0.504 27.226 27.740 -0.017 0.000 2.391 68 C HN 0.506 nan 8.230 nan 0.000 0.565 69 D N 4.070 124.462 120.400 -0.013 0.000 2.133 69 D HA -0.190 4.450 4.640 -0.000 0.000 0.192 69 D C 2.027 178.322 176.300 -0.009 0.000 1.001 69 D CA 2.259 56.253 54.000 -0.010 0.000 0.844 69 D CB 0.110 40.906 40.800 -0.008 0.000 0.944 69 D HN 0.800 nan 8.370 nan 0.000 0.447 70 A N -0.763 122.053 122.820 -0.007 0.000 2.245 70 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 70 A C 2.229 179.809 177.584 -0.006 0.000 1.171 70 A CA 1.295 53.329 52.037 -0.005 0.000 0.688 70 A CB -0.779 18.218 19.000 -0.004 0.000 0.781 70 A HN 0.530 nan 8.150 nan 0.000 0.479 71 C N -1.828 117.467 119.300 -0.008 0.000 2.634 71 C HA 0.518 4.978 4.460 -0.000 0.000 0.268 71 C C 1.527 176.512 174.990 -0.008 0.000 1.322 71 C CA 0.374 59.387 59.018 -0.008 0.000 1.737 71 C CB -1.371 26.362 27.740 -0.010 0.000 1.976 71 C HN 1.096 nan 8.230 nan 0.000 0.547 72 G N 0.000 108.795 108.800 -0.008 0.000 5.446 72 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 72 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 72 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925