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_E 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 0.253 120.653 120.400 -0.000 0.000 10.226 28 D HA -0.181 4.459 4.640 -0.000 0.000 0.359 28 D C -0.414 175.886 176.300 -0.000 0.000 2.990 28 D CA 0.518 54.518 54.000 -0.000 0.000 2.347 28 D CB 0.099 40.898 40.800 -0.000 0.000 1.140 28 D HN 0.737 nan 8.370 nan 0.000 1.059 29 L N 1.305 122.528 121.223 -0.000 0.000 2.798 29 L HA 0.099 4.439 4.340 -0.000 0.000 0.254 29 L C 2.293 179.163 176.870 -0.000 0.000 1.176 29 L CA 0.432 55.272 54.840 -0.000 0.000 0.991 29 L CB -0.757 41.302 42.059 -0.000 0.000 1.225 29 L HN 0.463 nan 8.230 nan 0.000 0.420 30 A N 0.869 123.689 122.820 -0.000 0.000 1.908 30 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 30 A C -0.071 177.513 177.584 -0.000 0.000 1.181 30 A CA 1.443 53.480 52.037 -0.000 0.000 0.627 30 A CB -1.350 17.650 19.000 -0.000 0.000 0.818 30 A HN 0.331 nan 8.150 nan 0.000 0.445 31 P HA -0.154 nan 4.420 nan 0.000 0.215 31 P C 1.360 178.659 177.300 -0.000 0.000 1.153 31 P CA 1.522 64.621 63.100 -0.000 0.000 0.853 31 P CB -0.057 31.643 31.700 -0.000 0.000 0.788 32 Q N -1.423 118.377 119.800 -0.000 0.000 2.079 32 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 32 Q C 2.238 178.238 176.000 -0.000 0.000 0.974 32 Q CA 1.593 57.396 55.803 -0.000 0.000 0.840 32 Q CB -0.815 27.923 28.738 -0.000 0.000 0.898 32 Q HN 0.252 nan 8.270 nan 0.000 0.430 33 M N -0.554 119.046 119.600 -0.000 0.000 2.117 33 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 33 M C 1.930 178.230 176.300 -0.000 0.000 1.065 33 M CA 0.992 56.292 55.300 -0.000 0.000 1.114 33 M CB -0.306 32.294 32.600 -0.000 0.000 1.361 33 M HN 0.255 nan 8.290 nan 0.000 0.408 34 L N 0.670 121.893 121.223 -0.000 0.000 2.042 34 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 34 L C 2.500 179.370 176.870 -0.000 0.000 1.076 34 L CA 1.928 56.768 54.840 -0.000 0.000 0.749 34 L CB -0.706 41.353 42.059 -0.000 0.000 0.893 34 L HN 0.141 nan 8.230 nan 0.000 0.432 35 R N 0.073 120.573 120.500 -0.000 0.000 2.091 35 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 35 R C 2.071 178.371 176.300 -0.000 0.000 1.136 35 R CA 1.720 57.820 56.100 -0.000 0.000 0.959 35 R CB -0.619 29.681 30.300 -0.000 0.000 0.856 35 R HN 0.453 nan 8.270 nan 0.000 0.437 36 E N 0.502 120.702 120.200 -0.000 0.000 2.077 36 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 36 E C 2.095 178.695 176.600 -0.000 0.000 0.989 36 E CA 1.293 57.693 56.400 -0.000 0.000 0.800 36 E CB -0.286 29.414 29.700 -0.000 0.000 0.746 36 E HN 0.412 nan 8.360 nan 0.000 0.452 37 L N 0.688 121.911 121.223 -0.000 0.000 2.083 37 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 37 L C 2.602 179.472 176.870 -0.001 0.000 1.083 37 L CA 1.164 56.004 54.840 -0.001 0.000 0.752 37 L CB -0.440 41.619 42.059 -0.001 0.000 0.899 37 L HN 0.127 nan 8.230 nan 0.000 0.433 38 Q N -0.136 119.663 119.800 -0.000 0.000 2.119 38 Q HA -0.207 4.132 4.340 -0.000 0.000 0.201 38 Q C 2.078 178.077 176.000 -0.000 0.000 0.972 38 Q CA 1.334 57.137 55.803 -0.000 0.000 0.847 38 Q CB -0.045 28.693 28.738 -0.000 0.000 0.903 38 Q HN 0.542 nan 8.270 nan 0.000 0.433 39 E N -0.117 120.083 120.200 -0.000 0.000 2.106 39 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 39 E C 1.980 178.580 176.600 -0.000 0.000 0.984 39 E CA 1.337 57.736 56.400 -0.000 0.000 0.806 39 E CB 0.090 29.790 29.700 -0.000 0.000 0.750 39 E HN 0.278 nan 8.360 nan 0.000 0.458 40 T N 1.258 115.812 114.554 -0.000 0.000 2.708 40 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 40 T C 1.640 176.340 174.700 -0.001 0.000 1.037 40 T CA 0.999 63.099 62.100 -0.001 0.000 1.146 40 T CB -0.212 68.655 68.868 -0.001 0.000 0.865 40 T HN 0.111 nan 8.240 nan 0.000 0.435 41 N N 1.248 119.947 118.700 -0.001 0.000 2.104 41 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 41 N C 2.160 177.669 175.510 -0.001 0.000 1.024 41 N CA 1.386 54.436 53.050 -0.001 0.000 0.853 41 N CB -0.482 38.005 38.487 -0.001 0.000 1.008 41 N HN 0.414 nan 8.380 nan 0.000 0.424 42 A N 0.991 123.811 122.820 -0.001 0.000 1.908 42 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 42 A C 2.368 179.952 177.584 -0.000 0.000 1.181 42 A CA 2.078 54.114 52.037 -0.000 0.000 0.627 42 A CB -0.773 18.227 19.000 0.000 0.000 0.818 42 A HN 0.347 nan 8.150 nan 0.000 0.445 43 A N -0.786 122.034 122.820 -0.000 0.000 1.930 43 A HA 0.052 4.371 4.320 -0.000 0.000 0.217 43 A C 2.080 179.664 177.584 -0.001 0.000 1.175 43 A CA 1.606 53.642 52.037 -0.000 0.000 0.627 43 A CB -0.507 18.493 19.000 -0.000 0.000 0.815 43 A HN 0.716 nan 8.150 nan 0.000 0.443 44 L N -0.107 121.116 121.223 -0.001 0.000 2.141 44 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 44 L C 2.272 179.141 176.870 -0.002 0.000 1.094 44 L CA 1.974 56.812 54.840 -0.002 0.000 0.763 44 L CB -0.764 41.294 42.059 -0.002 0.000 0.908 44 L HN 0.456 nan 8.230 nan 0.000 0.437 45 Q N -0.798 119.001 119.800 -0.002 0.000 2.119 45 Q HA -0.212 4.128 4.340 -0.000 0.000 0.201 45 Q C 1.783 177.782 176.000 -0.002 0.000 0.972 45 Q CA 1.559 57.361 55.803 -0.002 0.000 0.847 45 Q CB -0.236 28.501 28.738 -0.001 0.000 0.903 45 Q HN 0.574 nan 8.270 nan 0.000 0.433 46 D N 0.409 120.808 120.400 -0.001 0.000 2.117 46 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 46 D C 1.921 178.220 176.300 -0.001 0.000 0.982 46 D CA 0.684 54.684 54.000 -0.000 0.000 0.828 46 D CB 0.088 40.889 40.800 0.000 0.000 0.967 46 D HN -0.026 nan 8.370 nan 0.000 0.464 47 V N 1.165 121.078 119.914 -0.002 0.000 2.332 47 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 47 V C 2.728 178.819 176.094 -0.004 0.000 1.055 47 V CA 1.871 64.169 62.300 -0.003 0.000 1.038 47 V CB -0.585 31.237 31.823 -0.003 0.000 0.651 47 V HN 0.253 nan 8.190 nan 0.000 0.450 48 R N 0.055 120.552 120.500 -0.005 0.000 2.091 48 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 48 R C 2.221 178.517 176.300 -0.007 0.000 1.136 48 R CA 1.784 57.881 56.100 -0.006 0.000 0.959 48 R CB -0.202 30.095 30.300 -0.006 0.000 0.856 48 R HN 0.473 nan 8.270 nan 0.000 0.437 49 E N 0.825 121.022 120.200 -0.004 0.000 2.150 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 49 E C 2.154 178.752 176.600 -0.004 0.000 0.985 49 E CA 0.830 57.228 56.400 -0.004 0.000 0.814 49 E CB -0.178 29.521 29.700 -0.001 0.000 0.752 49 E HN 0.418 nan 8.360 nan 0.000 0.466 50 L N 0.436 121.657 121.223 -0.003 0.000 2.056 50 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 50 L C 2.636 179.503 176.870 -0.007 0.000 1.078 50 L CA 0.726 55.565 54.840 -0.002 0.000 0.749 50 L CB -0.359 41.700 42.059 -0.001 0.000 0.901 50 L HN 0.116 nan 8.230 nan 0.000 0.433 51 L N -0.211 121.006 121.223 -0.009 0.000 2.083 51 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 51 L C 2.866 179.723 176.870 -0.022 0.000 1.083 51 L CA 1.180 56.011 54.840 -0.015 0.000 0.752 51 L CB -0.137 41.913 42.059 -0.014 0.000 0.899 51 L HN 0.215 nan 8.230 nan 0.000 0.433 52 R N -0.299 120.188 120.500 -0.021 0.000 2.083 52 R HA -0.267 4.073 4.340 -0.000 0.000 0.237 52 R C 2.380 178.659 176.300 -0.036 0.000 1.137 52 R CA 2.142 58.225 56.100 -0.028 0.000 0.951 52 R CB -0.325 29.963 30.300 -0.020 0.000 0.851 52 R HN 0.473 nan 8.270 nan 0.000 0.434 53 Q N -0.123 119.664 119.800 -0.020 0.000 2.119 53 Q HA -0.243 4.096 4.340 -0.000 0.000 0.201 53 Q C 2.133 178.119 176.000 -0.023 0.000 0.972 53 Q CA 1.786 57.580 55.803 -0.014 0.000 0.847 53 Q CB -0.024 28.718 28.738 0.007 0.000 0.903 53 Q HN 0.533 nan 8.270 nan 0.000 0.433 54 Q N 0.082 119.870 119.800 -0.021 0.000 2.084 54 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 54 Q C 2.045 178.017 176.000 -0.046 0.000 0.978 54 Q CA 2.145 57.935 55.803 -0.021 0.000 0.844 54 Q CB -0.079 28.651 28.738 -0.014 0.000 0.898 54 Q HN 0.465 nan 8.270 nan 0.000 0.426 55 V N -0.865 119.011 119.914 -0.064 0.000 2.490 55 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 55 V C 2.318 178.314 176.094 -0.163 0.000 1.061 55 V CA 2.148 64.395 62.300 -0.089 0.000 1.064 55 V CB -0.928 30.847 31.823 -0.079 0.000 0.670 55 V HN 0.306 nan 8.190 nan 0.000 0.461 56 K N 0.124 120.403 120.400 -0.201 0.000 2.026 56 K HA -0.206 4.113 4.320 -0.000 0.000 0.208 56 K C 2.278 178.572 176.600 -0.509 0.000 1.048 56 K CA 1.925 57.962 56.287 -0.416 0.000 0.929 56 K CB -0.191 32.140 32.500 -0.283 0.000 0.713 56 K HN 0.542 nan 8.250 nan 0.000 0.439 57 E N 0.838 120.953 120.200 -0.141 0.000 2.077 57 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 57 E C 2.167 178.786 176.600 0.032 0.000 0.989 57 E CA 1.097 57.534 56.400 0.062 0.000 0.800 57 E CB -0.223 29.525 29.700 0.081 0.000 0.746 57 E HN 0.451 nan 8.360 nan 0.000 0.452 58 I N 1.082 121.630 120.570 -0.036 0.000 2.252 58 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 58 I C 2.316 178.414 176.117 -0.032 0.000 1.102 58 I CA 1.240 62.528 61.300 -0.019 0.000 1.385 58 I CB -0.398 37.583 38.000 -0.031 0.000 1.064 58 I HN 0.047 nan 8.210 nan 0.000 0.414 59 T N 0.884 115.364 114.554 -0.123 0.000 2.788 59 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 59 T C 1.629 176.315 174.700 -0.023 0.000 1.044 59 T CA 1.375 63.399 62.100 -0.128 0.000 1.139 59 T CB -0.276 68.445 68.868 -0.246 0.000 0.867 59 T HN 0.097 nan 8.240 nan 0.000 0.454 60 F N 0.852 120.802 119.950 -0.000 0.000 2.146 60 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 60 F C 2.059 177.859 175.800 -0.000 0.000 1.096 60 F CA -0.143 57.857 58.000 -0.000 0.000 1.275 60 F CB -1.155 37.846 39.000 -0.000 0.000 1.008 60 F HN 0.079 nan 8.300 nan 0.000 0.480 61 L N 0.716 122.054 121.223 0.193 0.000 2.046 61 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 61 L C 2.396 179.310 176.870 0.073 0.000 1.077 61 L CA 1.869 56.772 54.840 0.106 0.000 0.747 61 L CB -1.000 41.102 42.059 0.072 0.000 0.896 61 L HN 0.104 nan 8.230 nan 0.000 0.432 62 K N -0.716 119.719 120.400 0.059 0.000 2.032 62 K HA -0.215 4.104 4.320 -0.000 0.000 0.209 62 K C 1.848 178.476 176.600 0.047 0.000 1.048 62 K CA 1.756 58.066 56.287 0.039 0.000 0.927 62 K CB -0.143 32.369 32.500 0.020 0.000 0.712 62 K HN 0.442 nan 8.250 nan 0.000 0.441 63 N N 0.162 118.905 118.700 0.071 0.000 2.188 63 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 63 N C 1.663 177.206 175.510 0.055 0.000 1.018 63 N CA 1.601 54.692 53.050 0.068 0.000 0.858 63 N CB -0.528 38.021 38.487 0.104 0.000 0.989 63 N HN 0.248 nan 8.380 nan 0.000 0.426 64 T N 1.077 115.667 114.554 0.060 0.000 2.788 64 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 64 T C 2.161 176.877 174.700 0.027 0.000 1.044 64 T CA 0.844 62.966 62.100 0.037 0.000 1.139 64 T CB -0.115 68.775 68.868 0.036 0.000 0.867 64 T HN 0.025 nan 8.240 nan 0.000 0.454 65 V N 1.227 121.158 119.914 0.029 0.000 2.379 65 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 65 V C 2.417 178.522 176.094 0.017 0.000 1.044 65 V CA 1.300 63.612 62.300 0.021 0.000 1.036 65 V CB -0.740 31.095 31.823 0.020 0.000 0.664 65 V HN 0.444 nan 8.190 nan 0.000 0.453 66 M N -0.165 119.447 119.600 0.020 0.000 2.267 66 M HA -0.132 4.347 4.480 -0.000 0.000 0.263 66 M C 1.762 178.071 176.300 0.015 0.000 1.063 66 M CA 1.462 56.772 55.300 0.017 0.000 1.090 66 M CB -0.268 32.344 32.600 0.019 0.000 1.392 66 M HN 0.290 nan 8.290 nan 0.000 0.422 67 E N -0.559 119.650 120.200 0.016 0.000 2.481 67 E HA 0.072 4.422 4.350 -0.000 0.000 0.198 67 E C -0.083 176.523 176.600 0.009 0.000 1.027 67 E CA 0.040 56.448 56.400 0.012 0.000 0.900 67 E CB -0.184 29.524 29.700 0.013 0.000 0.993 67 E HN 0.352 nan 8.360 nan 0.000 0.482 68 C N 2.500 121.806 119.300 0.009 0.000 2.667 68 C HA 0.041 4.501 4.460 -0.000 0.000 0.392 68 C C 1.239 176.232 174.990 0.005 0.000 1.332 68 C CA -0.570 58.452 59.018 0.007 0.000 1.594 68 C CB -1.102 26.643 27.740 0.008 0.000 2.345 68 C HN 0.261 nan 8.230 nan 0.000 0.594 69 D N 3.356 123.758 120.400 0.004 0.000 2.221 69 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 69 D C 2.095 178.397 176.300 0.003 0.000 0.982 69 D CA 1.635 55.637 54.000 0.003 0.000 0.857 69 D CB 0.048 40.849 40.800 0.002 0.000 0.934 69 D HN 0.784 nan 8.370 nan 0.000 0.475 70 A N -0.289 122.533 122.820 0.003 0.000 2.067 70 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 70 A C 1.366 178.952 177.584 0.003 0.000 1.158 70 A CA 0.481 52.520 52.037 0.003 0.000 0.661 70 A CB -0.389 18.613 19.000 0.003 0.000 0.801 70 A HN 0.295 nan 8.150 nan 0.000 0.452 71 C N 0.000 119.303 119.300 0.004 0.000 2.653 71 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 71 C CA 0.000 59.021 59.018 0.005 0.000 1.963 71 C CB 0.000 27.744 27.740 0.006 0.000 2.134 71 C HN 0.000 nan 8.230 nan 0.000 0.568