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 1mz9_1_A DATA FIRST_RESID 27 DATA SEQUENCE MDLAPQMLRE LQETNAALQD VRELLRQQVK EITFLKNTVM ECDAC 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 1.511 121.911 120.400 -0.000 0.000 2.339 28 D HA 0.388 5.029 4.640 0.001 0.000 0.256 28 D C 0.025 176.325 176.300 -0.000 0.000 1.214 28 D CA -0.227 53.773 54.000 -0.000 0.000 0.877 28 D CB 1.146 41.946 40.800 0.000 0.000 1.111 28 D HN 0.631 nan 8.370 nan 0.000 0.478 29 L N 3.927 125.150 121.223 0.000 0.000 2.591 29 L HA 0.235 4.576 4.340 0.001 0.000 0.228 29 L C 2.249 179.120 176.870 0.000 0.000 1.133 29 L CA 0.433 55.273 54.840 0.000 0.000 0.880 29 L CB -1.018 41.041 42.059 0.000 0.000 1.033 29 L HN 0.584 nan 8.230 nan 0.000 0.450 30 A N 0.707 123.527 122.820 0.000 0.000 1.883 30 A HA -0.129 4.192 4.320 0.001 0.000 0.217 30 A C 0.101 177.685 177.584 0.000 0.000 1.186 30 A CA 1.734 53.771 52.037 0.000 0.000 0.624 30 A CB -1.692 17.308 19.000 0.000 0.000 0.822 30 A HN 0.298 nan 8.150 nan 0.000 0.444 31 P HA -0.189 nan 4.420 nan 0.000 0.215 31 P C 1.734 179.034 177.300 -0.000 0.000 1.153 31 P CA 1.673 64.773 63.100 -0.000 0.000 0.853 31 P CB -0.062 31.638 31.700 -0.000 0.000 0.788 32 Q N -1.087 118.713 119.800 -0.000 0.000 2.167 32 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 32 Q C 2.024 178.024 176.000 -0.000 0.000 0.970 32 Q CA 1.430 57.233 55.803 -0.000 0.000 0.855 32 Q CB -0.409 28.329 28.738 -0.000 0.000 0.911 32 Q HN 0.172 nan 8.270 nan 0.000 0.438 33 M N -0.238 119.362 119.600 0.000 0.000 2.132 33 M HA -0.158 4.322 4.480 0.001 0.000 0.263 33 M C 2.091 178.391 176.300 0.000 0.000 1.065 33 M CA 0.928 56.228 55.300 0.000 0.000 1.122 33 M CB -0.229 32.371 32.600 0.000 0.000 1.365 33 M HN 0.322 nan 8.290 nan 0.000 0.411 34 L N 0.420 121.643 121.223 0.000 0.000 2.046 34 L HA -0.163 4.178 4.340 0.001 0.000 0.208 34 L C 2.474 179.344 176.870 0.000 0.000 1.077 34 L CA 1.847 56.687 54.840 0.000 0.000 0.747 34 L CB -0.602 41.457 42.059 0.000 0.000 0.896 34 L HN 0.131 nan 8.230 nan 0.000 0.432 35 R N 0.014 120.514 120.500 -0.000 0.000 2.096 35 R HA -0.108 4.233 4.340 0.001 0.000 0.235 35 R C 2.119 178.419 176.300 -0.000 0.000 1.127 35 R CA 1.190 57.290 56.100 -0.000 0.000 0.968 35 R CB -0.663 29.637 30.300 -0.000 0.000 0.861 35 R HN 0.503 nan 8.270 nan 0.000 0.440 36 E N 0.750 120.950 120.200 -0.000 0.000 2.077 36 E HA -0.110 4.241 4.350 0.001 0.000 0.193 36 E C 2.243 178.843 176.600 0.000 0.000 0.989 36 E CA 0.732 57.132 56.400 -0.000 0.000 0.800 36 E CB -0.230 29.470 29.700 0.000 0.000 0.746 36 E HN 0.314 nan 8.360 nan 0.000 0.452 37 L N 0.726 121.949 121.223 0.000 0.000 2.083 37 L HA -0.214 4.127 4.340 0.001 0.000 0.209 37 L C 2.622 179.493 176.870 0.000 0.000 1.083 37 L CA 1.202 56.042 54.840 0.000 0.000 0.752 37 L CB -0.373 41.686 42.059 0.000 0.000 0.899 37 L HN 0.126 nan 8.230 nan 0.000 0.433 38 Q N -0.543 119.257 119.800 0.000 0.000 2.119 38 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 38 Q C 2.152 178.152 176.000 -0.000 0.000 0.972 38 Q CA 1.044 56.847 55.803 0.000 0.000 0.847 38 Q CB 0.020 28.758 28.738 -0.000 0.000 0.903 38 Q HN 0.381 nan 8.270 nan 0.000 0.433 39 E N -0.002 120.198 120.200 -0.000 0.000 2.106 39 E HA -0.105 4.245 4.350 0.001 0.000 0.192 39 E C 2.029 178.629 176.600 -0.000 0.000 0.984 39 E CA 1.127 57.527 56.400 -0.000 0.000 0.806 39 E CB -0.168 29.531 29.700 -0.000 0.000 0.750 39 E HN 0.303 nan 8.360 nan 0.000 0.458 40 T N 1.871 116.425 114.554 0.000 0.000 2.708 40 T HA -0.099 4.252 4.350 0.001 0.000 0.266 40 T C 1.624 176.324 174.700 0.000 0.000 1.037 40 T CA 1.064 63.164 62.100 0.000 0.000 1.146 40 T CB -0.145 68.723 68.868 0.000 0.000 0.865 40 T HN 0.087 nan 8.240 nan 0.000 0.435 41 N N 1.127 119.827 118.700 0.000 0.000 2.223 41 N HA 0.012 4.753 4.740 0.001 0.000 0.185 41 N C 2.041 177.552 175.510 0.000 0.000 1.016 41 N CA 1.122 54.172 53.050 0.000 0.000 0.863 41 N CB -0.349 38.138 38.487 0.000 0.000 0.983 41 N HN 0.421 nan 8.380 nan 0.000 0.429 42 A N 0.915 123.735 122.820 -0.000 0.000 1.873 42 A HA 0.057 4.378 4.320 0.001 0.000 0.215 42 A C 2.356 179.940 177.584 -0.000 0.000 1.186 42 A CA 1.767 53.804 52.037 -0.000 0.000 0.616 42 A CB -0.730 18.270 19.000 -0.000 0.000 0.823 42 A HN 0.294 nan 8.150 nan 0.000 0.442 43 A N -0.739 122.081 122.820 -0.000 0.000 1.930 43 A HA 0.014 4.335 4.320 0.001 0.000 0.217 43 A C 2.084 179.668 177.584 0.000 0.000 1.175 43 A CA 1.649 53.686 52.037 -0.000 0.000 0.627 43 A CB -0.528 18.472 19.000 -0.000 0.000 0.815 43 A HN 0.594 nan 8.150 nan 0.000 0.443 44 L N -0.053 121.170 121.223 0.000 0.000 2.093 44 L HA -0.154 4.187 4.340 0.001 0.000 0.208 44 L C 2.479 179.349 176.870 0.001 0.000 1.085 44 L CA 2.506 57.346 54.840 0.001 0.000 0.755 44 L CB -0.763 41.297 42.059 0.001 0.000 0.904 44 L HN 0.633 nan 8.230 nan 0.000 0.435 45 Q N -0.903 118.898 119.800 0.000 0.000 2.084 45 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 45 Q C 1.664 177.664 176.000 0.000 0.000 0.978 45 Q CA 2.006 57.809 55.803 0.000 0.000 0.844 45 Q CB -0.066 28.672 28.738 0.000 0.000 0.898 45 Q HN 0.514 nan 8.270 nan 0.000 0.426 46 D N -0.225 120.175 120.400 -0.000 0.000 2.144 46 D HA -0.135 4.505 4.640 0.001 0.000 0.199 46 D C 1.990 178.290 176.300 -0.000 0.000 0.984 46 D CA 1.177 55.177 54.000 -0.001 0.000 0.834 46 D CB -0.070 40.729 40.800 -0.001 0.000 0.955 46 D HN 0.169 nan 8.370 nan 0.000 0.465 47 V N 1.149 121.063 119.914 0.000 0.000 2.343 47 V HA -0.230 3.890 4.120 0.001 0.000 0.247 47 V C 2.499 178.594 176.094 0.001 0.000 1.051 47 V CA 1.494 63.794 62.300 0.001 0.000 1.036 47 V CB -0.366 31.457 31.823 0.001 0.000 0.654 47 V HN 0.125 nan 8.190 nan 0.000 0.451 48 R N -0.154 120.347 120.500 0.001 0.000 2.091 48 R HA -0.191 4.150 4.340 0.001 0.000 0.238 48 R C 2.309 178.611 176.300 0.002 0.000 1.136 48 R CA 1.844 57.945 56.100 0.002 0.000 0.959 48 R CB -0.284 30.017 30.300 0.002 0.000 0.856 48 R HN 0.641 nan 8.270 nan 0.000 0.437 49 E N 0.468 120.669 120.200 0.001 0.000 2.072 49 E HA -0.148 4.203 4.350 0.001 0.000 0.191 49 E C 2.083 178.683 176.600 0.000 0.000 0.985 49 E CA 0.867 57.268 56.400 0.001 0.000 0.801 49 E CB -0.050 29.650 29.700 -0.000 0.000 0.750 49 E HN 0.266 nan 8.360 nan 0.000 0.452 50 L N 0.567 121.790 121.223 -0.000 0.000 2.017 50 L HA -0.190 4.151 4.340 0.001 0.000 0.208 50 L C 2.501 179.372 176.870 0.001 0.000 1.073 50 L CA 0.515 55.354 54.840 -0.000 0.000 0.745 50 L CB -0.288 41.770 42.059 -0.001 0.000 0.894 50 L HN 0.181 nan 8.230 nan 0.000 0.432 51 L N -0.028 121.197 121.223 0.003 0.000 2.083 51 L HA -0.198 4.143 4.340 0.001 0.000 0.209 51 L C 2.682 179.556 176.870 0.006 0.000 1.083 51 L CA 1.637 56.480 54.840 0.005 0.000 0.752 51 L CB -0.659 41.403 42.059 0.005 0.000 0.899 51 L HN 0.134 nan 8.230 nan 0.000 0.433 52 R N -1.076 119.427 120.500 0.006 0.000 2.081 52 R HA -0.232 4.109 4.340 0.001 0.000 0.235 52 R C 2.316 178.621 176.300 0.009 0.000 1.131 52 R CA 1.745 57.850 56.100 0.008 0.000 0.960 52 R CB -0.158 30.146 30.300 0.006 0.000 0.856 52 R HN 0.442 nan 8.270 nan 0.000 0.436 53 Q N 0.605 120.408 119.800 0.005 0.000 2.123 53 Q HA -0.171 4.170 4.340 0.001 0.000 0.199 53 Q C 1.912 177.916 176.000 0.006 0.000 0.966 53 Q CA 1.818 57.623 55.803 0.003 0.000 0.845 53 Q CB -0.120 28.615 28.738 -0.004 0.000 0.907 53 Q HN 0.427 nan 8.270 nan 0.000 0.439 54 Q N -0.793 119.011 119.800 0.007 0.000 2.096 54 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 54 Q C 1.864 177.876 176.000 0.020 0.000 0.982 54 Q CA 1.905 57.714 55.803 0.010 0.000 0.850 54 Q CB 0.003 28.746 28.738 0.008 0.000 0.901 54 Q HN 0.345 nan 8.270 nan 0.000 0.422 55 V N 1.269 121.195 119.914 0.020 0.000 2.332 55 V HA -0.292 3.828 4.120 0.001 0.000 0.248 55 V C 2.175 178.292 176.094 0.039 0.000 1.055 55 V CA 2.188 64.503 62.300 0.026 0.000 1.038 55 V CB -0.512 31.323 31.823 0.021 0.000 0.651 55 V HN 0.358 nan 8.190 nan 0.000 0.450 56 K N -0.396 120.028 120.400 0.040 0.000 2.057 56 K HA -0.176 4.144 4.320 0.001 0.000 0.207 56 K C 2.209 178.864 176.600 0.092 0.000 1.049 56 K CA 1.390 57.714 56.287 0.062 0.000 0.931 56 K CB -0.199 32.328 32.500 0.045 0.000 0.714 56 K HN 0.429 nan 8.250 nan 0.000 0.440 57 E N 0.880 121.115 120.200 0.058 0.000 2.072 57 E HA -0.134 4.217 4.350 0.001 0.000 0.191 57 E C 2.072 178.733 176.600 0.103 0.000 0.985 57 E CA 1.003 57.439 56.400 0.061 0.000 0.801 57 E CB -0.159 29.550 29.700 0.015 0.000 0.750 57 E HN 0.368 nan 8.360 nan 0.000 0.452 58 I N 0.979 121.593 120.570 0.072 0.000 2.315 58 I HA -0.208 3.963 4.170 0.001 0.000 0.248 58 I C 2.233 178.395 176.117 0.075 0.000 1.117 58 I CA 1.123 62.462 61.300 0.065 0.000 1.404 58 I CB -0.327 37.697 38.000 0.040 0.000 1.071 58 I HN 0.046 nan 8.210 nan 0.000 0.419 59 T N 0.748 115.350 114.554 0.080 0.000 2.777 59 T HA -0.182 4.168 4.350 0.001 0.000 0.266 59 T C 1.689 176.434 174.700 0.075 0.000 1.040 59 T CA 1.307 63.444 62.100 0.062 0.000 1.141 59 T CB -0.379 68.523 68.868 0.056 0.000 0.868 59 T HN 0.229 nan 8.240 nan 0.000 0.444 60 F N 1.433 121.383 119.950 -0.000 0.000 2.134 60 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 60 F C 1.940 177.740 175.800 -0.000 0.000 1.097 60 F CA 0.593 58.593 58.000 -0.000 0.000 1.264 60 F CB -0.410 38.590 39.000 -0.000 0.000 1.001 60 F HN 0.015 nan 8.300 nan 0.000 0.479 61 L N 0.986 122.356 121.223 0.245 0.000 2.017 61 L HA -0.206 4.134 4.340 0.001 0.000 0.208 61 L C 2.469 179.366 176.870 0.044 0.000 1.073 61 L CA 1.988 56.919 54.840 0.151 0.000 0.745 61 L CB -1.089 41.036 42.059 0.111 0.000 0.894 61 L HN 0.166 nan 8.230 nan 0.000 0.432 62 K N -0.707 119.706 120.400 0.021 0.000 2.032 62 K HA -0.216 4.105 4.320 0.001 0.000 0.209 62 K C 1.899 178.468 176.600 -0.052 0.000 1.048 62 K CA 1.784 58.065 56.287 -0.011 0.000 0.927 62 K CB -0.175 32.320 32.500 -0.008 0.000 0.712 62 K HN 0.442 nan 8.250 nan 0.000 0.441 63 N N 0.208 118.844 118.700 -0.107 0.000 2.166 63 N HA -0.117 4.624 4.740 0.001 0.000 0.186 63 N C 1.727 177.134 175.510 -0.171 0.000 1.019 63 N CA 1.724 54.676 53.050 -0.165 0.000 0.856 63 N CB -0.570 37.757 38.487 -0.268 0.000 0.993 63 N HN 0.276 nan 8.380 nan 0.000 0.426 64 T N 1.157 115.601 114.554 -0.183 0.000 2.746 64 T HA -0.043 4.307 4.350 0.001 0.000 0.267 64 T C 2.192 176.865 174.700 -0.045 0.000 1.039 64 T CA 0.766 62.802 62.100 -0.107 0.000 1.142 64 T CB -0.224 68.641 68.868 -0.005 0.000 0.866 64 T HN -0.007 nan 8.240 nan 0.000 0.444 65 V N 1.411 121.308 119.914 -0.028 0.000 2.427 65 V HA -0.114 4.006 4.120 0.001 0.000 0.248 65 V C 2.414 178.494 176.094 -0.024 0.000 1.051 65 V CA 1.446 63.737 62.300 -0.014 0.000 1.048 65 V CB -0.605 31.215 31.823 -0.004 0.000 0.666 65 V HN 0.496 nan 8.190 nan 0.000 0.456 66 M N -0.470 119.108 119.600 -0.037 0.000 2.279 66 M HA -0.176 4.304 4.480 0.001 0.000 0.264 66 M C 1.773 178.051 176.300 -0.036 0.000 1.062 66 M CA 1.614 56.892 55.300 -0.036 0.000 1.099 66 M CB -0.266 32.307 32.600 -0.045 0.000 1.394 66 M HN 0.273 nan 8.290 nan 0.000 0.426 67 E N -0.829 119.344 120.200 -0.044 0.000 2.474 67 E HA 0.045 4.396 4.350 0.001 0.000 0.195 67 E C -0.009 176.577 176.600 -0.024 0.000 1.039 67 E CA -0.088 56.289 56.400 -0.038 0.000 0.881 67 E CB 0.185 29.853 29.700 -0.053 0.000 0.970 67 E HN 0.322 nan 8.360 nan 0.000 0.486 68 C N 2.362 121.651 119.300 -0.018 0.000 2.667 68 C HA -0.003 4.458 4.460 0.001 0.000 0.392 68 C C 1.301 176.287 174.990 -0.007 0.000 1.332 68 C CA -0.595 58.418 59.018 -0.008 0.000 1.594 68 C CB -0.718 27.019 27.740 -0.004 0.000 2.345 68 C HN 0.404 nan 8.230 nan 0.000 0.594 69 D N 3.654 124.050 120.400 -0.006 0.000 2.190 69 D HA -0.153 4.488 4.640 0.001 0.000 0.200 69 D C 2.113 178.411 176.300 -0.003 0.000 0.992 69 D CA 1.769 55.767 54.000 -0.005 0.000 0.854 69 D CB -0.139 40.659 40.800 -0.003 0.000 0.936 69 D HN 0.822 nan 8.370 nan 0.000 0.462 70 A N 0.110 122.929 122.820 -0.002 0.000 2.067 70 A HA -0.079 4.242 4.320 0.001 0.000 0.219 70 A C 1.573 179.156 177.584 -0.002 0.000 1.158 70 A CA 0.514 52.551 52.037 -0.001 0.000 0.661 70 A CB -0.210 18.791 19.000 0.001 0.000 0.801 70 A HN 0.270 nan 8.150 nan 0.000 0.452 71 C N 0.000 119.298 119.300 -0.003 0.000 2.653 71 C HA 0.000 4.461 4.460 0.001 0.000 0.325 71 C CA 0.000 59.016 59.018 -0.004 0.000 1.963 71 C CB 0.000 27.737 27.740 -0.005 0.000 2.134 71 C HN 0.000 nan 8.230 nan 0.000 0.568