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_B 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 2.257 122.657 120.400 -0.000 0.000 2.425 28 D HA 0.305 4.946 4.640 0.002 0.000 0.247 28 D C 0.163 176.463 176.300 -0.000 0.000 1.147 28 D CA 0.244 54.243 54.000 -0.000 0.000 0.879 28 D CB 0.849 41.649 40.800 -0.000 0.000 1.179 28 D HN 0.708 nan 8.370 nan 0.000 0.456 29 L N 3.338 124.561 121.223 -0.000 0.000 2.607 29 L HA 0.229 4.570 4.340 0.002 0.000 0.228 29 L C 2.175 179.045 176.870 -0.000 0.000 1.123 29 L CA 0.032 54.872 54.840 -0.000 0.000 0.890 29 L CB -0.216 41.843 42.059 0.000 0.000 1.103 29 L HN 0.519 nan 8.230 nan 0.000 0.468 30 A N 1.567 124.388 122.820 -0.000 0.000 1.892 30 A HA -0.133 4.188 4.320 0.002 0.000 0.218 30 A C -0.070 177.514 177.584 -0.000 0.000 1.188 30 A CA 1.696 53.733 52.037 0.000 0.000 0.631 30 A CB -1.569 17.431 19.000 0.000 0.000 0.822 30 A HN 0.256 nan 8.150 nan 0.000 0.447 31 P HA -0.181 nan 4.420 nan 0.000 0.215 31 P C 1.516 178.816 177.300 -0.000 0.000 1.153 31 P CA 1.586 64.686 63.100 -0.000 0.000 0.853 31 P CB -0.112 31.587 31.700 -0.000 0.000 0.788 32 Q N -1.504 118.296 119.800 -0.000 0.000 2.119 32 Q HA -0.080 4.261 4.340 0.002 0.000 0.201 32 Q C 2.222 178.222 176.000 -0.000 0.000 0.972 32 Q CA 1.294 57.097 55.803 -0.000 0.000 0.847 32 Q CB -0.467 28.271 28.738 -0.000 0.000 0.903 32 Q HN 0.294 nan 8.270 nan 0.000 0.433 33 M N 0.102 119.702 119.600 -0.000 0.000 2.117 33 M HA -0.176 4.305 4.480 0.002 0.000 0.262 33 M C 2.186 178.486 176.300 -0.000 0.000 1.065 33 M CA 1.048 56.348 55.300 0.000 0.000 1.114 33 M CB -0.305 32.295 32.600 0.000 0.000 1.361 33 M HN 0.228 nan 8.290 nan 0.000 0.408 34 L N 0.569 121.792 121.223 -0.000 0.000 2.042 34 L HA -0.199 4.142 4.340 0.002 0.000 0.210 34 L C 2.384 179.253 176.870 -0.000 0.000 1.076 34 L CA 1.934 56.774 54.840 -0.000 0.000 0.749 34 L CB -0.588 41.471 42.059 -0.000 0.000 0.893 34 L HN 0.160 nan 8.230 nan 0.000 0.432 35 R N -0.645 119.855 120.500 -0.000 0.000 2.096 35 R HA -0.141 4.200 4.340 0.002 0.000 0.235 35 R C 2.109 178.409 176.300 -0.000 0.000 1.127 35 R CA 1.343 57.443 56.100 -0.000 0.000 0.968 35 R CB -0.281 30.019 30.300 -0.000 0.000 0.861 35 R HN 0.453 nan 8.270 nan 0.000 0.440 36 E N 0.787 120.987 120.200 -0.000 0.000 2.072 36 E HA -0.144 4.207 4.350 0.002 0.000 0.191 36 E C 2.133 178.733 176.600 -0.000 0.000 0.985 36 E CA 0.933 57.333 56.400 -0.000 0.000 0.801 36 E CB -0.182 29.518 29.700 -0.000 0.000 0.750 36 E HN 0.349 nan 8.360 nan 0.000 0.452 37 L N 0.622 121.845 121.223 0.000 0.000 2.046 37 L HA -0.211 4.130 4.340 0.002 0.000 0.208 37 L C 2.626 179.496 176.870 -0.000 0.000 1.077 37 L CA 1.228 56.068 54.840 0.000 0.000 0.747 37 L CB -0.442 41.617 42.059 0.000 0.000 0.896 37 L HN 0.132 nan 8.230 nan 0.000 0.432 38 Q N -0.281 119.519 119.800 -0.000 0.000 2.124 38 Q HA -0.267 4.074 4.340 0.002 0.000 0.202 38 Q C 2.141 178.141 176.000 -0.000 0.000 0.977 38 Q CA 1.715 57.518 55.803 -0.000 0.000 0.850 38 Q CB -0.073 28.665 28.738 -0.000 0.000 0.901 38 Q HN 0.482 nan 8.270 nan 0.000 0.429 39 E N -0.115 120.085 120.200 -0.000 0.000 2.072 39 E HA -0.167 4.184 4.350 0.002 0.000 0.191 39 E C 1.661 178.261 176.600 -0.000 0.000 0.985 39 E CA 1.481 57.881 56.400 -0.000 0.000 0.801 39 E CB 0.161 29.861 29.700 -0.000 0.000 0.750 39 E HN 0.232 nan 8.360 nan 0.000 0.452 40 T N 1.312 115.866 114.554 -0.000 0.000 2.684 40 T HA -0.144 4.207 4.350 0.002 0.000 0.267 40 T C 1.629 176.329 174.700 0.000 0.000 1.036 40 T CA 1.364 63.464 62.100 0.000 0.000 1.148 40 T CB -0.308 68.560 68.868 0.000 0.000 0.863 40 T HN 0.205 nan 8.240 nan 0.000 0.436 41 N N 1.171 119.871 118.700 0.000 0.000 2.166 41 N HA -0.005 4.736 4.740 0.002 0.000 0.186 41 N C 2.128 177.638 175.510 -0.000 0.000 1.019 41 N CA 1.205 54.255 53.050 0.000 0.000 0.856 41 N CB -0.403 38.084 38.487 0.000 0.000 0.993 41 N HN 0.420 nan 8.380 nan 0.000 0.426 42 A N 1.034 123.854 122.820 -0.000 0.000 1.902 42 A HA 0.030 4.351 4.320 0.002 0.000 0.217 42 A C 2.366 179.950 177.584 -0.001 0.000 1.181 42 A CA 1.793 53.829 52.037 -0.000 0.000 0.623 42 A CB -0.637 18.363 19.000 -0.001 0.000 0.818 42 A HN 0.314 nan 8.150 nan 0.000 0.443 43 A N -0.595 122.225 122.820 -0.000 0.000 1.930 43 A HA 0.035 4.356 4.320 0.002 0.000 0.217 43 A C 2.156 179.740 177.584 -0.000 0.000 1.175 43 A CA 1.316 53.352 52.037 -0.000 0.000 0.627 43 A CB -0.518 18.482 19.000 -0.000 0.000 0.815 43 A HN 0.460 nan 8.150 nan 0.000 0.443 44 L N -0.671 120.552 121.223 0.000 0.000 2.083 44 L HA -0.255 4.086 4.340 0.002 0.000 0.209 44 L C 2.884 179.754 176.870 0.000 0.000 1.083 44 L CA 1.434 56.274 54.840 0.000 0.000 0.752 44 L CB -0.354 41.705 42.059 0.000 0.000 0.899 44 L HN 0.512 nan 8.230 nan 0.000 0.433 45 Q N -0.687 119.113 119.800 -0.000 0.000 2.084 45 Q HA -0.279 4.062 4.340 0.002 0.000 0.202 45 Q C 1.761 177.760 176.000 -0.001 0.000 0.978 45 Q CA 1.996 57.798 55.803 -0.000 0.000 0.844 45 Q CB -0.174 28.563 28.738 -0.001 0.000 0.898 45 Q HN 0.439 nan 8.270 nan 0.000 0.426 46 D N -0.062 120.337 120.400 -0.001 0.000 2.117 46 D HA -0.126 4.515 4.640 0.002 0.000 0.198 46 D C 1.797 178.096 176.300 -0.001 0.000 0.982 46 D CA 0.786 54.785 54.000 -0.001 0.000 0.828 46 D CB 0.065 40.864 40.800 -0.001 0.000 0.967 46 D HN -0.004 nan 8.370 nan 0.000 0.464 47 V N 0.450 120.364 119.914 -0.000 0.000 2.332 47 V HA -0.217 3.904 4.120 0.002 0.000 0.248 47 V C 2.643 178.737 176.094 0.001 0.000 1.055 47 V CA 2.017 64.317 62.300 0.000 0.000 1.038 47 V CB -0.574 31.249 31.823 0.001 0.000 0.651 47 V HN 0.228 nan 8.190 nan 0.000 0.450 48 R N -0.062 120.438 120.500 0.001 0.000 2.081 48 R HA -0.209 4.132 4.340 0.002 0.000 0.235 48 R C 2.371 178.672 176.300 0.001 0.000 1.131 48 R CA 2.022 58.123 56.100 0.001 0.000 0.960 48 R CB -0.267 30.033 30.300 0.001 0.000 0.856 48 R HN 0.642 nan 8.270 nan 0.000 0.436 49 E N 0.265 120.465 120.200 -0.000 0.000 2.077 49 E HA -0.187 4.164 4.350 0.002 0.000 0.193 49 E C 2.011 178.610 176.600 -0.001 0.000 0.989 49 E CA 1.170 57.569 56.400 -0.001 0.000 0.800 49 E CB -0.003 29.696 29.700 -0.002 0.000 0.746 49 E HN 0.388 nan 8.360 nan 0.000 0.452 50 L N 0.384 121.606 121.223 -0.001 0.000 2.093 50 L HA -0.177 4.164 4.340 0.002 0.000 0.208 50 L C 2.550 179.420 176.870 0.001 0.000 1.085 50 L CA 0.326 55.165 54.840 -0.001 0.000 0.755 50 L CB -0.301 41.758 42.059 -0.001 0.000 0.904 50 L HN 0.250 nan 8.230 nan 0.000 0.435 51 L N -0.050 121.174 121.223 0.002 0.000 2.083 51 L HA -0.167 4.174 4.340 0.002 0.000 0.209 51 L C 2.711 179.584 176.870 0.005 0.000 1.083 51 L CA 1.663 56.506 54.840 0.004 0.000 0.752 51 L CB -0.529 41.532 42.059 0.004 0.000 0.899 51 L HN 0.100 nan 8.230 nan 0.000 0.433 52 R N -0.641 119.861 120.500 0.004 0.000 2.073 52 R HA -0.220 4.121 4.340 0.002 0.000 0.234 52 R C 2.182 178.485 176.300 0.005 0.000 1.134 52 R CA 1.782 57.886 56.100 0.005 0.000 0.952 52 R CB -0.484 29.818 30.300 0.003 0.000 0.850 52 R HN 0.679 nan 8.270 nan 0.000 0.433 53 Q N 0.661 120.462 119.800 0.001 0.000 2.167 53 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 53 Q C 2.046 178.046 176.000 0.001 0.000 0.970 53 Q CA 1.602 57.403 55.803 -0.003 0.000 0.855 53 Q CB -0.186 28.547 28.738 -0.009 0.000 0.911 53 Q HN 0.384 nan 8.270 nan 0.000 0.438 54 Q N 0.618 120.421 119.800 0.005 0.000 2.079 54 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 54 Q C 2.089 178.100 176.000 0.018 0.000 0.974 54 Q CA 1.653 57.462 55.803 0.009 0.000 0.840 54 Q CB 0.108 28.851 28.738 0.008 0.000 0.898 54 Q HN 0.377 nan 8.270 nan 0.000 0.430 55 V N 1.310 121.235 119.914 0.018 0.000 2.490 55 V HA -0.252 3.869 4.120 0.002 0.000 0.250 55 V C 2.318 178.435 176.094 0.038 0.000 1.061 55 V CA 2.056 64.371 62.300 0.025 0.000 1.064 55 V CB -0.592 31.243 31.823 0.020 0.000 0.670 55 V HN 0.358 nan 8.190 nan 0.000 0.461 56 K N -0.110 120.311 120.400 0.035 0.000 2.057 56 K HA -0.178 4.143 4.320 0.002 0.000 0.206 56 K C 2.226 178.873 176.600 0.078 0.000 1.050 56 K CA 1.364 57.681 56.287 0.050 0.000 0.935 56 K CB -0.043 32.472 32.500 0.024 0.000 0.715 56 K HN 0.404 nan 8.250 nan 0.000 0.439 57 E N 0.731 120.961 120.200 0.049 0.000 2.077 57 E HA -0.177 4.174 4.350 0.002 0.000 0.193 57 E C 2.098 178.766 176.600 0.113 0.000 0.989 57 E CA 1.087 57.525 56.400 0.063 0.000 0.800 57 E CB -0.148 29.566 29.700 0.023 0.000 0.746 57 E HN 0.435 nan 8.360 nan 0.000 0.452 58 I N 1.050 121.666 120.570 0.077 0.000 2.252 58 I HA -0.224 3.947 4.170 0.002 0.000 0.245 58 I C 2.314 178.476 176.117 0.076 0.000 1.102 58 I CA 1.217 62.557 61.300 0.067 0.000 1.385 58 I CB -0.411 37.613 38.000 0.041 0.000 1.064 58 I HN 0.055 nan 8.210 nan 0.000 0.414 59 T N 0.783 115.386 114.554 0.082 0.000 2.788 59 T HA -0.215 4.136 4.350 0.002 0.000 0.268 59 T C 1.689 176.440 174.700 0.085 0.000 1.044 59 T CA 1.453 63.594 62.100 0.069 0.000 1.139 59 T CB -0.410 68.499 68.868 0.069 0.000 0.867 59 T HN 0.231 nan 8.240 nan 0.000 0.454 60 F N 1.222 121.172 119.950 -0.000 0.000 2.146 60 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 60 F C 1.941 177.741 175.800 -0.000 0.000 1.096 60 F CA 0.611 58.611 58.000 -0.000 0.000 1.275 60 F CB -0.323 38.677 39.000 -0.000 0.000 1.008 60 F HN 0.030 nan 8.300 nan 0.000 0.480 61 L N 0.901 122.223 121.223 0.166 0.000 2.056 61 L HA -0.171 4.170 4.340 0.002 0.000 0.207 61 L C 2.409 179.274 176.870 -0.009 0.000 1.078 61 L CA 1.915 56.803 54.840 0.080 0.000 0.749 61 L CB -1.112 41.000 42.059 0.087 0.000 0.901 61 L HN 0.154 nan 8.230 nan 0.000 0.433 62 K N -0.524 119.871 120.400 -0.009 0.000 2.001 62 K HA -0.242 4.079 4.320 0.002 0.000 0.214 62 K C 1.938 178.496 176.600 -0.070 0.000 1.050 62 K CA 1.984 58.254 56.287 -0.028 0.000 0.934 62 K CB -0.237 32.253 32.500 -0.016 0.000 0.718 62 K HN 0.430 nan 8.250 nan 0.000 0.443 63 N N 0.145 118.774 118.700 -0.119 0.000 2.120 63 N HA -0.119 4.622 4.740 0.002 0.000 0.188 63 N C 1.745 177.140 175.510 -0.192 0.000 1.024 63 N CA 1.785 54.736 53.050 -0.164 0.000 0.852 63 N CB -0.617 37.734 38.487 -0.227 0.000 1.003 63 N HN 0.304 nan 8.380 nan 0.000 0.424 64 T N 1.011 115.416 114.554 -0.249 0.000 2.803 64 T HA -0.049 4.302 4.350 0.002 0.000 0.269 64 T C 2.114 176.757 174.700 -0.095 0.000 1.052 64 T CA 0.735 62.718 62.100 -0.194 0.000 1.136 64 T CB -0.095 68.682 68.868 -0.151 0.000 0.864 64 T HN 0.017 nan 8.240 nan 0.000 0.467 65 V N 1.285 121.157 119.914 -0.070 0.000 2.488 65 V HA -0.020 4.101 4.120 0.002 0.000 0.246 65 V C 2.334 178.403 176.094 -0.042 0.000 1.046 65 V CA 1.192 63.468 62.300 -0.041 0.000 1.053 65 V CB -0.561 31.247 31.823 -0.026 0.000 0.679 65 V HN 0.505 nan 8.190 nan 0.000 0.458 66 M N -0.225 119.343 119.600 -0.053 0.000 2.446 66 M HA -0.139 4.342 4.480 0.002 0.000 0.263 66 M C 1.782 178.055 176.300 -0.045 0.000 1.066 66 M CA 1.488 56.761 55.300 -0.045 0.000 1.087 66 M CB -0.178 32.392 32.600 -0.050 0.000 1.406 66 M HN 0.370 nan 8.290 nan 0.000 0.459 67 E N -0.259 119.908 120.200 -0.055 0.000 2.558 67 E HA 0.057 4.408 4.350 0.002 0.000 0.205 67 E C -0.639 175.940 176.600 -0.036 0.000 1.006 67 E CA -0.381 55.991 56.400 -0.048 0.000 0.961 67 E CB 0.644 30.307 29.700 -0.062 0.000 1.044 67 E HN 0.359 nan 8.360 nan 0.000 0.465 68 C N 1.236 120.517 119.300 -0.031 0.000 2.629 68 C HA 0.044 4.505 4.460 0.002 0.000 0.410 68 C C 1.720 176.701 174.990 -0.016 0.000 1.339 68 C CA -0.060 58.946 59.018 -0.021 0.000 1.810 68 C CB 0.111 27.841 27.740 -0.017 0.000 2.549 68 C HN 0.598 nan 8.230 nan 0.000 0.589 69 D N 3.866 124.259 120.400 -0.012 0.000 2.106 69 D HA -0.128 4.513 4.640 0.002 0.000 0.191 69 D C 1.246 177.541 176.300 -0.008 0.000 0.997 69 D CA 1.920 55.914 54.000 -0.009 0.000 0.834 69 D CB 0.067 40.863 40.800 -0.006 0.000 0.956 69 D HN 0.779 nan 8.370 nan 0.000 0.448 70 A N -0.375 122.442 122.820 -0.006 0.000 3.077 70 A HA 0.473 4.794 4.320 0.002 0.000 0.255 70 A C -0.429 177.152 177.584 -0.006 0.000 1.728 70 A CA -0.396 51.638 52.037 -0.005 0.000 1.383 70 A CB -0.751 18.247 19.000 -0.003 0.000 1.097 70 A HN 0.370 nan 8.150 nan 0.000 0.634 71 C N 0.000 119.296 119.300 -0.007 0.000 2.653 71 C HA 0.000 4.461 4.460 0.002 0.000 0.325 71 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 71 C CB 0.000 27.734 27.740 -0.011 0.000 2.134 71 C HN 0.000 nan 8.230 nan 0.000 0.568