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_D 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 0.525 120.925 120.400 -0.000 0.000 4.230 28 D HA -0.264 4.376 4.640 -0.000 0.000 0.138 28 D C 0.653 176.953 176.300 -0.000 0.000 0.772 28 D CA 2.130 56.130 54.000 -0.000 0.000 1.136 28 D CB -0.771 40.029 40.800 -0.000 0.000 0.547 28 D HN 0.444 nan 8.370 nan 0.000 0.537 29 L N 0.011 121.234 121.223 -0.000 0.000 2.616 29 L HA 0.424 4.764 4.340 -0.000 0.000 0.229 29 L C 2.275 179.145 176.870 -0.000 0.000 1.110 29 L CA 0.547 55.387 54.840 -0.000 0.000 0.884 29 L CB -0.188 41.871 42.059 0.000 0.000 1.115 29 L HN 0.394 nan 8.230 nan 0.000 0.481 30 A N 1.666 124.486 122.820 -0.000 0.000 1.903 30 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 30 A C -0.118 177.466 177.584 -0.000 0.000 1.191 30 A CA 1.897 53.934 52.037 -0.000 0.000 0.638 30 A CB -1.681 17.319 19.000 -0.000 0.000 0.823 30 A HN 0.256 nan 8.150 nan 0.000 0.451 31 P HA -0.172 nan 4.420 nan 0.000 0.215 31 P C 1.541 178.841 177.300 -0.000 0.000 1.157 31 P CA 1.541 64.641 63.100 -0.000 0.000 0.868 31 P CB -0.133 31.567 31.700 -0.000 0.000 0.788 32 Q N -1.337 118.463 119.800 -0.000 0.000 2.124 32 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 32 Q C 2.188 178.188 176.000 -0.000 0.000 0.977 32 Q CA 1.390 57.193 55.803 -0.000 0.000 0.850 32 Q CB -0.489 28.249 28.738 -0.000 0.000 0.901 32 Q HN 0.309 nan 8.270 nan 0.000 0.429 33 M N 0.008 119.608 119.600 -0.000 0.000 2.132 33 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 33 M C 2.164 178.464 176.300 -0.000 0.000 1.065 33 M CA 0.991 56.291 55.300 0.000 0.000 1.122 33 M CB -0.283 32.317 32.600 0.000 0.000 1.365 33 M HN 0.209 nan 8.290 nan 0.000 0.411 34 L N 0.487 121.710 121.223 -0.000 0.000 2.083 34 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 34 L C 2.444 179.314 176.870 -0.000 0.000 1.083 34 L CA 1.875 56.715 54.840 -0.000 0.000 0.752 34 L CB -0.635 41.424 42.059 -0.000 0.000 0.899 34 L HN 0.178 nan 8.230 nan 0.000 0.433 35 R N -0.822 119.678 120.500 -0.000 0.000 2.096 35 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 35 R C 2.083 178.383 176.300 -0.000 0.000 1.127 35 R CA 1.295 57.395 56.100 -0.000 0.000 0.968 35 R CB -0.064 30.236 30.300 -0.000 0.000 0.861 35 R HN 0.403 nan 8.270 nan 0.000 0.440 36 E N 0.709 120.909 120.200 -0.000 0.000 2.072 36 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 36 E C 2.069 178.669 176.600 -0.000 0.000 0.985 36 E CA 0.987 57.387 56.400 -0.000 0.000 0.801 36 E CB -0.170 29.530 29.700 0.000 0.000 0.750 36 E HN 0.416 nan 8.360 nan 0.000 0.452 37 L N 0.728 121.951 121.223 -0.000 0.000 2.131 37 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 37 L C 2.560 179.430 176.870 -0.000 0.000 1.092 37 L CA 1.111 55.950 54.840 0.000 0.000 0.759 37 L CB -0.355 41.705 42.059 0.000 0.000 0.903 37 L HN 0.128 nan 8.230 nan 0.000 0.435 38 Q N -0.216 119.584 119.800 -0.000 0.000 2.079 38 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 38 Q C 2.059 178.059 176.000 -0.000 0.000 0.974 38 Q CA 1.292 57.094 55.803 -0.000 0.000 0.840 38 Q CB -0.052 28.685 28.738 -0.000 0.000 0.898 38 Q HN 0.520 nan 8.270 nan 0.000 0.430 39 E N -0.053 120.147 120.200 -0.000 0.000 2.110 39 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 39 E C 1.940 178.540 176.600 -0.000 0.000 0.988 39 E CA 1.327 57.727 56.400 -0.000 0.000 0.804 39 E CB 0.074 29.774 29.700 -0.000 0.000 0.745 39 E HN 0.274 nan 8.360 nan 0.000 0.458 40 T N 0.816 115.369 114.554 -0.000 0.000 2.746 40 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 40 T C 1.704 176.404 174.700 0.000 0.000 1.039 40 T CA 1.415 63.515 62.100 0.000 0.000 1.142 40 T CB -0.271 68.597 68.868 0.000 0.000 0.866 40 T HN 0.094 nan 8.240 nan 0.000 0.444 41 N N 1.041 119.741 118.700 -0.000 0.000 2.166 41 N HA -0.003 4.737 4.740 -0.000 0.000 0.186 41 N C 1.870 177.380 175.510 -0.000 0.000 1.019 41 N CA 1.309 54.359 53.050 -0.000 0.000 0.856 41 N CB -0.355 38.132 38.487 -0.000 0.000 0.993 41 N HN 0.361 nan 8.380 nan 0.000 0.426 42 A N 0.263 123.083 122.820 -0.000 0.000 1.902 42 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 42 A C 2.313 179.896 177.584 -0.001 0.000 1.181 42 A CA 1.824 53.861 52.037 -0.001 0.000 0.623 42 A CB -1.197 17.803 19.000 -0.001 0.000 0.818 42 A HN 0.389 nan 8.150 nan 0.000 0.443 43 A N -0.631 122.188 122.820 -0.000 0.000 1.933 43 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 43 A C 2.077 179.661 177.584 -0.000 0.000 1.175 43 A CA 1.573 53.610 52.037 -0.000 0.000 0.628 43 A CB -0.487 18.513 19.000 -0.000 0.000 0.814 43 A HN 0.400 nan 8.150 nan 0.000 0.444 44 L N -0.307 120.916 121.223 0.000 0.000 2.046 44 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 44 L C 2.664 179.534 176.870 0.000 0.000 1.077 44 L CA 1.770 56.610 54.840 0.000 0.000 0.747 44 L CB -1.277 40.782 42.059 0.000 0.000 0.896 44 L HN 0.448 nan 8.230 nan 0.000 0.432 45 Q N -0.361 119.439 119.800 -0.000 0.000 2.096 45 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 45 Q C 1.899 177.899 176.000 -0.001 0.000 0.982 45 Q CA 1.735 57.537 55.803 -0.001 0.000 0.850 45 Q CB -0.416 28.321 28.738 -0.001 0.000 0.901 45 Q HN 0.508 nan 8.270 nan 0.000 0.422 46 D N -0.184 120.215 120.400 -0.001 0.000 2.117 46 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 46 D C 2.029 178.329 176.300 -0.001 0.000 0.987 46 D CA 0.759 54.759 54.000 -0.001 0.000 0.829 46 D CB 0.052 40.852 40.800 -0.001 0.000 0.961 46 D HN -0.014 nan 8.370 nan 0.000 0.460 47 V N 0.379 120.293 119.914 -0.000 0.000 2.332 47 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 47 V C 2.430 178.525 176.094 0.001 0.000 1.055 47 V CA 1.667 63.967 62.300 0.001 0.000 1.038 47 V CB -0.411 31.413 31.823 0.001 0.000 0.651 47 V HN 0.169 nan 8.190 nan 0.000 0.450 48 R N -0.094 120.406 120.500 0.001 0.000 2.081 48 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 48 R C 2.318 178.618 176.300 0.000 0.000 1.131 48 R CA 2.005 58.105 56.100 0.001 0.000 0.960 48 R CB -0.180 30.120 30.300 0.001 0.000 0.856 48 R HN 0.638 nan 8.270 nan 0.000 0.436 49 E N 0.255 120.455 120.200 -0.001 0.000 2.106 49 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 49 E C 2.120 178.719 176.600 -0.002 0.000 0.984 49 E CA 1.163 57.562 56.400 -0.002 0.000 0.806 49 E CB -0.061 29.638 29.700 -0.003 0.000 0.750 49 E HN 0.352 nan 8.360 nan 0.000 0.458 50 L N 0.508 121.730 121.223 -0.001 0.000 2.046 50 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 50 L C 2.504 179.375 176.870 0.001 0.000 1.077 50 L CA 0.471 55.311 54.840 -0.001 0.000 0.747 50 L CB -0.268 41.791 42.059 -0.000 0.000 0.896 50 L HN 0.186 nan 8.230 nan 0.000 0.432 51 L N -0.258 120.966 121.223 0.002 0.000 2.093 51 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 51 L C 2.686 179.559 176.870 0.005 0.000 1.085 51 L CA 1.595 56.437 54.840 0.004 0.000 0.755 51 L CB -0.556 41.505 42.059 0.004 0.000 0.904 51 L HN 0.095 nan 8.230 nan 0.000 0.435 52 R N -1.014 119.487 120.500 0.003 0.000 2.081 52 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 52 R C 2.247 178.549 176.300 0.003 0.000 1.131 52 R CA 1.545 57.646 56.100 0.003 0.000 0.960 52 R CB -0.339 29.961 30.300 0.001 0.000 0.856 52 R HN 0.394 nan 8.270 nan 0.000 0.436 53 Q N 1.007 120.807 119.800 -0.000 0.000 2.079 53 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 53 Q C 1.962 177.964 176.000 0.003 0.000 0.974 53 Q CA 1.652 57.453 55.803 -0.004 0.000 0.840 53 Q CB -0.088 28.645 28.738 -0.008 0.000 0.898 53 Q HN 0.293 nan 8.270 nan 0.000 0.430 54 Q N -0.911 118.894 119.800 0.007 0.000 2.084 54 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 54 Q C 1.856 177.868 176.000 0.021 0.000 0.978 54 Q CA 1.754 57.565 55.803 0.013 0.000 0.844 54 Q CB 0.064 28.809 28.738 0.011 0.000 0.898 54 Q HN 0.349 nan 8.270 nan 0.000 0.426 55 V N 1.146 121.071 119.914 0.019 0.000 2.343 55 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 55 V C 2.103 178.220 176.094 0.037 0.000 1.051 55 V CA 2.087 64.402 62.300 0.025 0.000 1.036 55 V CB -0.466 31.368 31.823 0.019 0.000 0.654 55 V HN 0.341 nan 8.190 nan 0.000 0.451 56 K N -0.323 120.097 120.400 0.032 0.000 2.057 56 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 56 K C 2.204 178.852 176.600 0.080 0.000 1.049 56 K CA 1.320 57.634 56.287 0.046 0.000 0.931 56 K CB -0.196 32.312 32.500 0.014 0.000 0.714 56 K HN 0.427 nan 8.250 nan 0.000 0.440 57 E N 1.030 121.265 120.200 0.059 0.000 2.051 57 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 57 E C 2.101 178.775 176.600 0.124 0.000 0.991 57 E CA 1.075 57.529 56.400 0.089 0.000 0.799 57 E CB -0.249 29.481 29.700 0.049 0.000 0.748 57 E HN 0.355 nan 8.360 nan 0.000 0.449 58 I N 1.124 121.740 120.570 0.078 0.000 2.286 58 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 58 I C 2.240 178.396 176.117 0.066 0.000 1.115 58 I CA 1.216 62.553 61.300 0.061 0.000 1.392 58 I CB -0.329 37.694 38.000 0.038 0.000 1.065 58 I HN 0.064 nan 8.210 nan 0.000 0.418 59 T N 0.604 115.206 114.554 0.080 0.000 2.821 59 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 59 T C 1.663 176.422 174.700 0.098 0.000 1.046 59 T CA 1.199 63.343 62.100 0.074 0.000 1.139 59 T CB -0.357 68.557 68.868 0.077 0.000 0.871 59 T HN 0.234 nan 8.240 nan 0.000 0.454 60 F N 1.273 121.223 119.950 -0.000 0.000 2.234 60 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 60 F C 1.819 177.619 175.800 -0.000 0.000 1.087 60 F CA 0.427 58.427 58.000 -0.000 0.000 1.340 60 F CB -0.260 38.740 39.000 -0.000 0.000 1.031 60 F HN 0.023 nan 8.300 nan 0.000 0.500 61 L N 0.808 122.058 121.223 0.044 0.000 2.095 61 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 61 L C 2.427 179.250 176.870 -0.079 0.000 1.080 61 L CA 1.703 56.525 54.840 -0.030 0.000 0.759 61 L CB -1.288 40.793 42.059 0.036 0.000 0.914 61 L HN 0.043 nan 8.230 nan 0.000 0.439 62 K N 0.062 120.436 120.400 -0.043 0.000 2.103 62 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 62 K C 1.655 178.207 176.600 -0.080 0.000 1.048 62 K CA 1.441 57.701 56.287 -0.045 0.000 0.930 62 K CB -0.169 32.320 32.500 -0.018 0.000 0.716 62 K HN 0.459 nan 8.250 nan 0.000 0.444 63 N N 0.128 118.752 118.700 -0.127 0.000 2.109 63 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 63 N C 1.757 177.149 175.510 -0.198 0.000 1.034 63 N CA 1.733 54.689 53.050 -0.156 0.000 0.846 63 N CB -0.790 37.582 38.487 -0.191 0.000 1.010 63 N HN 0.186 nan 8.380 nan 0.000 0.425 64 T N 1.605 115.974 114.554 -0.308 0.000 2.760 64 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 64 T C 2.126 176.740 174.700 -0.144 0.000 1.047 64 T CA 1.107 63.045 62.100 -0.271 0.000 1.139 64 T CB -0.216 68.464 68.868 -0.314 0.000 0.855 64 T HN 0.030 nan 8.240 nan 0.000 0.471 65 V N 0.616 120.463 119.914 -0.112 0.000 2.379 65 V HA 0.039 4.159 4.120 -0.000 0.000 0.243 65 V C 2.345 178.403 176.094 -0.059 0.000 1.035 65 V CA 1.184 63.443 62.300 -0.069 0.000 1.035 65 V CB -0.616 31.176 31.823 -0.051 0.000 0.673 65 V HN 0.371 nan 8.190 nan 0.000 0.457 66 M N -0.070 119.493 119.600 -0.062 0.000 2.435 66 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 66 M C 1.158 177.429 176.300 -0.049 0.000 1.065 66 M CA 1.601 56.872 55.300 -0.048 0.000 1.076 66 M CB -0.038 32.533 32.600 -0.047 0.000 1.403 66 M HN 0.388 nan 8.290 nan 0.000 0.454 67 E N -1.200 118.962 120.200 -0.063 0.000 2.736 67 E HA 0.107 4.457 4.350 -0.000 0.000 0.208 67 E C -0.753 175.816 176.600 -0.051 0.000 0.996 67 E CA -0.417 55.949 56.400 -0.056 0.000 1.104 67 E CB 0.513 30.172 29.700 -0.068 0.000 1.111 67 E HN 0.344 nan 8.360 nan 0.000 0.455 68 C N 0.910 120.183 119.300 -0.045 0.000 2.325 68 C HA 0.155 4.615 4.460 -0.000 0.000 0.347 68 C C 1.330 176.304 174.990 -0.026 0.000 1.263 68 C CA -0.392 58.604 59.018 -0.036 0.000 1.806 68 C CB -0.110 27.610 27.740 -0.034 0.000 2.405 68 C HN 0.413 nan 8.230 nan 0.000 0.537 69 D N 3.732 124.119 120.400 -0.022 0.000 2.137 69 D HA -0.148 4.492 4.640 -0.000 0.000 0.189 69 D C 2.154 178.446 176.300 -0.014 0.000 0.998 69 D CA 2.277 56.267 54.000 -0.016 0.000 0.839 69 D CB -0.225 40.568 40.800 -0.013 0.000 0.962 69 D HN 0.813 nan 8.370 nan 0.000 0.446 70 A N -0.158 122.654 122.820 -0.013 0.000 2.139 70 A HA -0.123 4.197 4.320 -0.000 0.000 0.221 70 A C 1.303 178.881 177.584 -0.011 0.000 1.159 70 A CA 0.707 52.737 52.037 -0.011 0.000 0.662 70 A CB -0.762 18.232 19.000 -0.009 0.000 0.796 70 A HN 0.340 nan 8.150 nan 0.000 0.463 71 C N 0.000 119.292 119.300 -0.014 0.000 2.653 71 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 71 C CA 0.000 59.010 59.018 -0.013 0.000 1.963 71 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 71 C HN 0.000 nan 8.230 nan 0.000 0.568