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 2j03_1_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.599 176.600 -0.002 0.000 1.382 12 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 13 A N 2.443 125.262 122.820 -0.002 0.000 2.976 13 A HA -0.289 4.031 4.320 -0.000 0.000 0.193 13 A C 1.912 179.495 177.584 -0.002 0.000 0.951 13 A CA 2.251 54.286 52.037 -0.002 0.000 1.086 13 A CB -0.976 18.023 19.000 -0.002 0.000 0.750 13 A HN 0.397 nan 8.150 nan 0.000 0.557 14 R N 0.266 120.764 120.500 -0.003 0.000 2.083 14 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 14 R C 1.250 177.548 176.300 -0.003 0.000 1.137 14 R CA 1.782 57.880 56.100 -0.003 0.000 0.951 14 R CB -0.502 29.797 30.300 -0.003 0.000 0.851 14 R HN 0.645 nan 8.270 nan 0.000 0.434 15 K N 0.208 120.607 120.400 -0.003 0.000 2.415 15 K HA -0.143 4.177 4.320 -0.000 0.000 0.263 15 K C 1.169 177.768 176.600 -0.003 0.000 1.121 15 K CA 0.616 56.902 56.287 -0.002 0.000 0.808 15 K CB -0.106 32.393 32.500 -0.002 0.000 1.032 15 K HN 0.203 nan 8.250 nan 0.000 0.507 16 L N -1.174 120.047 121.223 -0.003 0.000 4.894 16 L HA -0.358 3.982 4.340 -0.000 0.000 0.391 16 L C 1.572 178.440 176.870 -0.003 0.000 0.780 16 L CA 2.589 57.427 54.840 -0.003 0.000 2.289 16 L CB -1.701 40.356 42.059 -0.003 0.000 1.102 16 L HN 0.663 nan 8.230 nan 0.000 0.635 17 S N -0.958 114.740 115.700 -0.003 0.000 2.371 17 S HA 0.158 4.628 4.470 -0.000 0.000 0.219 17 S C -0.627 173.972 174.600 -0.003 0.000 1.040 17 S CA 0.925 59.123 58.200 -0.003 0.000 0.958 17 S CB -0.556 62.643 63.200 -0.003 0.000 0.860 17 S HN 0.492 nan 8.310 nan 0.000 0.487 18 P HA -0.089 nan 4.420 nan 0.000 0.216 18 P C 1.530 178.829 177.300 -0.003 0.000 1.153 18 P CA 0.950 64.049 63.100 -0.002 0.000 0.858 18 P CB -0.123 31.576 31.700 -0.002 0.000 0.789 19 V N 0.316 120.228 119.914 -0.003 0.000 2.214 19 V HA -0.302 3.818 4.120 -0.000 0.000 0.244 19 V C 2.252 178.343 176.094 -0.006 0.000 1.045 19 V CA 2.102 64.399 62.300 -0.004 0.000 0.993 19 V CB -1.374 30.446 31.823 -0.004 0.000 0.633 19 V HN 0.175 nan 8.190 nan 0.000 0.449 20 E N -0.188 120.009 120.200 -0.006 0.000 2.147 20 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 20 E C 2.159 178.754 176.600 -0.008 0.000 1.005 20 E CA 1.535 57.931 56.400 -0.007 0.000 0.810 20 E CB -0.277 29.420 29.700 -0.006 0.000 0.736 20 E HN 0.511 nan 8.360 nan 0.000 0.460 21 L N 0.350 121.569 121.223 -0.006 0.000 2.056 21 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 21 L C 2.489 179.354 176.870 -0.007 0.000 1.078 21 L CA 1.093 55.930 54.840 -0.005 0.000 0.749 21 L CB -0.230 41.828 42.059 -0.002 0.000 0.901 21 L HN 0.090 nan 8.230 nan 0.000 0.433 22 E N 0.285 120.481 120.200 -0.006 0.000 2.031 22 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 22 E C 1.988 178.580 176.600 -0.014 0.000 0.994 22 E CA 1.276 57.672 56.400 -0.008 0.000 0.800 22 E CB 0.071 29.768 29.700 -0.006 0.000 0.752 22 E HN 0.105 nan 8.360 nan 0.000 0.447 23 K N 0.504 120.896 120.400 -0.013 0.000 2.066 23 K HA -0.270 4.050 4.320 -0.000 0.000 0.221 23 K C 1.721 178.306 176.600 -0.025 0.000 1.056 23 K CA 1.865 58.142 56.287 -0.017 0.000 0.950 23 K CB -0.856 31.635 32.500 -0.014 0.000 0.726 23 K HN 0.061 nan 8.250 nan 0.000 0.456 24 L N -0.067 121.141 121.223 -0.024 0.000 1.956 24 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 24 L C 2.470 179.312 176.870 -0.046 0.000 1.073 24 L CA 2.004 56.825 54.840 -0.033 0.000 0.762 24 L CB -1.329 40.715 42.059 -0.025 0.000 0.889 24 L HN 0.274 nan 8.230 nan 0.000 0.433 25 V N -0.444 119.449 119.914 -0.036 0.000 2.282 25 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 25 V C 2.421 178.485 176.094 -0.049 0.000 1.057 25 V CA 1.621 63.896 62.300 -0.042 0.000 1.032 25 V CB -0.312 31.500 31.823 -0.018 0.000 0.645 25 V HN 0.434 nan 8.190 nan 0.000 0.447 26 R N 0.116 120.595 120.500 -0.035 0.000 2.362 26 R HA 0.032 4.372 4.340 -0.000 0.000 0.204 26 R C 1.752 178.026 176.300 -0.043 0.000 1.088 26 R CA 1.064 57.144 56.100 -0.034 0.000 1.121 26 R CB -0.602 29.685 30.300 -0.022 0.000 0.954 26 R HN 0.835 nan 8.270 nan 0.000 0.478 27 E N -1.300 118.864 120.200 -0.060 0.000 2.399 27 E HA -0.016 4.334 4.350 -0.000 0.000 0.206 27 E C 1.084 177.615 176.600 -0.114 0.000 0.812 27 E CA -0.044 56.314 56.400 -0.071 0.000 1.138 27 E CB 0.209 29.872 29.700 -0.061 0.000 1.140 27 E HN -0.115 nan 8.360 nan 0.000 0.536 28 K N 1.754 122.068 120.400 -0.142 0.000 2.097 28 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 28 K C 1.843 178.290 176.600 -0.255 0.000 1.049 28 K CA 1.310 57.444 56.287 -0.254 0.000 0.933 28 K CB 0.026 32.385 32.500 -0.235 0.000 0.717 28 K HN 0.032 nan 8.250 nan 0.000 0.442 29 K N 0.081 120.397 120.400 -0.139 0.000 1.987 29 K HA -0.165 4.155 4.320 -0.000 0.000 0.216 29 K C 1.951 178.498 176.600 -0.088 0.000 1.051 29 K CA 1.617 57.850 56.287 -0.089 0.000 0.942 29 K CB -0.220 32.252 32.500 -0.047 0.000 0.722 29 K HN 0.040 nan 8.250 nan 0.000 0.444 30 R N 1.320 121.775 120.500 -0.076 0.000 2.133 30 R HA -0.232 4.108 4.340 -0.000 0.000 0.245 30 R C 2.174 178.431 176.300 -0.072 0.000 1.137 30 R CA 1.782 57.847 56.100 -0.058 0.000 0.947 30 R CB -1.008 29.260 30.300 -0.053 0.000 0.865 30 R HN 0.343 nan 8.270 nan 0.000 0.437 31 E N 1.126 121.245 120.200 -0.134 0.000 2.136 31 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 31 E C 1.647 178.195 176.600 -0.086 0.000 1.019 31 E CA 1.362 57.662 56.400 -0.167 0.000 0.819 31 E CB -0.356 29.116 29.700 -0.380 0.000 0.739 31 E HN 0.238 nan 8.360 nan 0.000 0.458 32 L N -0.997 120.175 121.223 -0.085 0.000 1.848 32 L HA -0.062 4.278 4.340 -0.000 0.000 0.225 32 L C 1.538 178.445 176.870 0.061 0.000 1.106 32 L CA 1.925 56.817 54.840 0.087 0.000 0.906 32 L CB -0.986 41.138 42.059 0.108 0.000 0.914 32 L HN 0.326 nan 8.230 nan 0.000 0.476 33 M N -0.820 118.804 119.600 0.041 0.000 6.938 33 M HA -0.301 4.179 4.480 -0.000 0.000 0.285 33 M C 0.366 176.688 176.300 0.036 0.000 0.467 33 M CA 2.352 57.669 55.300 0.028 0.000 1.258 33 M CB -2.391 30.215 32.600 0.011 0.000 0.741 33 M HN 0.765 nan 8.290 nan 0.000 0.475 34 E N 3.874 124.095 120.200 0.034 0.000 2.259 34 E HA 0.378 4.728 4.350 -0.000 0.000 0.281 34 E C -0.076 176.556 176.600 0.053 0.000 1.037 34 E CA -0.372 56.049 56.400 0.034 0.000 0.854 34 E CB -0.063 29.652 29.700 0.026 0.000 1.051 34 E HN 0.806 nan 8.360 nan 0.000 0.409 35 L N 1.856 123.107 121.223 0.046 0.000 3.036 35 L HA 0.064 4.404 4.340 -0.000 0.000 0.304 35 L C 0.514 177.419 176.870 0.058 0.000 1.203 35 L CA 0.492 55.363 54.840 0.051 0.000 1.194 35 L CB -0.692 41.384 42.059 0.028 0.000 1.517 35 L HN 0.564 nan 8.230 nan 0.000 0.423 36 R N 3.806 124.365 120.500 0.099 0.000 2.593 36 R HA 0.305 4.645 4.340 -0.000 0.000 0.258 36 R C -1.349 175.084 176.300 0.223 0.000 1.410 36 R CA -0.538 55.627 56.100 0.109 0.000 1.537 36 R CB 0.532 30.879 30.300 0.078 0.000 1.362 36 R HN 0.586 nan 8.270 nan 0.000 0.734 37 F N 0.909 120.859 119.950 -0.000 0.000 3.719 37 F HA 0.125 4.652 4.527 0.000 0.000 0.371 37 F C -0.319 175.481 175.800 -0.000 0.000 1.007 37 F CA -0.392 57.608 58.000 0.000 0.000 1.585 37 F CB 0.609 39.609 39.000 0.000 0.000 2.064 37 F HN 0.147 nan 8.300 nan 0.000 0.853 38 Q N 3.220 122.754 119.800 -0.443 0.000 2.245 38 Q HA 0.177 4.517 4.340 -0.000 0.000 0.201 38 Q C 1.549 177.159 176.000 -0.650 0.000 0.955 38 Q CA 0.933 56.468 55.803 -0.445 0.000 0.870 38 Q CB 0.236 28.847 28.738 -0.211 0.000 0.945 38 Q HN 0.650 nan 8.270 nan 0.000 0.461 39 A N 1.607 123.892 122.820 -0.893 0.000 2.478 39 A HA 0.040 4.360 4.320 -0.000 0.000 0.239 39 A C 1.654 178.879 177.584 -0.599 0.000 1.480 39 A CA 0.389 52.083 52.037 -0.571 0.000 1.308 39 A CB -0.801 18.111 19.000 -0.146 0.000 0.899 39 A HN 0.413 nan 8.150 nan 0.000 0.600 40 S N 1.148 116.468 115.700 -0.633 0.000 2.490 40 S HA -0.297 4.173 4.470 -0.000 0.000 0.243 40 S C 1.769 176.395 174.600 0.043 0.000 1.052 40 S CA 1.515 59.606 58.200 -0.182 0.000 1.254 40 S CB -0.734 62.398 63.200 -0.114 0.000 1.191 40 S HN 0.418 nan 8.310 nan 0.000 0.422 41 I N 3.022 123.591 120.570 -0.003 0.000 2.077 41 I HA -0.217 3.953 4.170 -0.000 0.000 0.231 41 I C 2.810 178.974 176.117 0.078 0.000 1.011 41 I CA 1.956 63.275 61.300 0.032 0.000 1.304 41 I CB -2.529 35.475 38.000 0.007 0.000 1.019 41 I HN 0.627 nan 8.210 nan 0.000 0.388 42 G N 1.097 109.934 108.800 0.062 0.000 3.569 42 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.224 42 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.224 42 G C 0.998 175.982 174.900 0.139 0.000 1.013 42 G CA 0.807 45.961 45.100 0.091 0.000 0.737 42 G HN 0.550 nan 8.290 nan 0.000 1.230 43 Q N 0.112 120.039 119.800 0.212 0.000 2.631 43 Q HA 0.066 4.406 4.340 -0.000 0.000 0.220 43 Q C 1.714 177.800 176.000 0.144 0.000 0.978 43 Q CA 0.381 56.293 55.803 0.182 0.000 0.961 43 Q CB -0.044 28.817 28.738 0.206 0.000 0.988 43 Q HN 0.410 nan 8.270 nan 0.000 0.567 44 L N -1.503 119.827 121.223 0.179 0.000 2.738 44 L HA 0.139 4.479 4.340 -0.000 0.000 0.175 44 L C 1.572 178.494 176.870 0.087 0.000 1.125 44 L CA 0.694 55.609 54.840 0.125 0.000 0.857 44 L CB -0.774 41.401 42.059 0.195 0.000 1.300 44 L HN -0.079 nan 8.230 nan 0.000 0.499 45 S N 0.740 116.491 115.700 0.086 0.000 2.795 45 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 45 S C 1.628 176.301 174.600 0.121 0.000 0.973 45 S CA 0.518 58.762 58.200 0.073 0.000 0.982 45 S CB -0.347 62.876 63.200 0.037 0.000 0.786 45 S HN 0.436 nan 8.310 nan 0.000 0.538 46 Q N 2.788 122.645 119.800 0.094 0.000 2.050 46 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 46 Q C 1.653 177.700 176.000 0.078 0.000 0.980 46 Q CA 2.239 58.090 55.803 0.080 0.000 0.840 46 Q CB -0.873 27.898 28.738 0.054 0.000 0.898 46 Q HN 0.974 nan 8.270 nan 0.000 0.424 47 N N -0.828 117.915 118.700 0.072 0.000 2.519 47 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 47 N C 1.746 177.317 175.510 0.101 0.000 1.062 47 N CA 0.575 53.663 53.050 0.062 0.000 0.910 47 N CB -0.738 37.776 38.487 0.046 0.000 0.958 47 N HN 0.419 nan 8.380 nan 0.000 0.445 48 H N 0.120 119.197 119.070 0.012 0.000 2.568 48 H HA 0.023 4.579 4.556 -0.000 0.000 0.281 48 H C 0.775 176.108 175.328 0.009 0.000 1.028 48 H CA 0.721 56.776 56.048 0.011 0.000 1.199 48 H CB 0.336 30.106 29.762 0.014 0.000 1.352 48 H HN 0.338 nan 8.280 nan 0.000 0.605 49 K N -0.866 119.537 120.400 0.004 0.000 2.775 49 K HA 0.120 4.440 4.320 -0.000 0.000 0.291 49 K C -0.432 176.160 176.600 -0.014 0.000 2.450 49 K CA -0.480 55.773 56.287 -0.057 0.000 1.301 49 K CB 0.595 33.047 32.500 -0.079 0.000 2.963 49 K HN -0.090 nan 8.250 nan 0.000 0.554 50 I N 4.390 124.958 120.570 -0.004 0.000 3.045 50 I HA -0.104 4.066 4.170 -0.000 0.000 0.306 50 I C 0.391 176.512 176.117 0.008 0.000 1.232 50 I CA 1.115 62.416 61.300 0.002 0.000 1.415 50 I CB -0.886 37.118 38.000 0.007 0.000 1.364 50 I HN 0.557 nan 8.210 nan 0.000 0.538 51 R N 5.801 126.303 120.500 0.003 0.000 2.462 51 R HA -0.154 4.186 4.340 -0.000 0.000 0.337 51 R C -0.048 176.257 176.300 0.009 0.000 1.006 51 R CA 0.979 57.083 56.100 0.006 0.000 0.677 51 R CB -1.036 29.270 30.300 0.010 0.000 2.024 51 R HN 1.091 nan 8.270 nan 0.000 0.458 52 D N 0.625 121.026 120.400 0.001 0.000 2.248 52 D HA -0.209 4.431 4.640 -0.000 0.000 0.260 52 D C -0.712 175.579 176.300 -0.015 0.000 0.500 52 D CA 0.384 54.382 54.000 -0.002 0.000 1.486 52 D CB -1.053 39.748 40.800 0.002 0.000 1.382 52 D HN 0.263 nan 8.370 nan 0.000 0.757 53 L N 2.438 123.645 121.223 -0.027 0.000 2.513 53 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 53 L C 0.918 177.778 176.870 -0.018 0.000 1.187 53 L CA 1.324 56.145 54.840 -0.033 0.000 0.895 53 L CB 0.349 42.382 42.059 -0.043 0.000 1.147 53 L HN 0.512 nan 8.230 nan 0.000 0.483 54 K N 2.221 122.612 120.400 -0.015 0.000 5.836 54 K HA -0.204 4.116 4.320 -0.000 0.000 0.461 54 K C 1.267 177.862 176.600 -0.008 0.000 0.412 54 K CA 1.423 57.705 56.287 -0.010 0.000 1.959 54 K CB -1.194 31.302 32.500 -0.007 0.000 0.548 54 K HN 0.607 nan 8.250 nan 0.000 0.659 55 R N 2.210 122.706 120.500 -0.006 0.000 2.425 55 R HA -0.086 4.254 4.340 -0.000 0.000 0.206 55 R C 1.392 177.689 176.300 -0.005 0.000 1.117 55 R CA 0.985 57.083 56.100 -0.004 0.000 1.098 55 R CB 0.090 30.389 30.300 -0.002 0.000 0.843 55 R HN 0.234 nan 8.270 nan 0.000 0.480 56 Q N 0.821 120.616 119.800 -0.008 0.000 1.896 56 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 56 Q C 1.045 177.041 176.000 -0.006 0.000 0.978 56 Q CA 1.083 56.881 55.803 -0.008 0.000 0.850 56 Q CB -0.350 28.381 28.738 -0.012 0.000 0.908 56 Q HN 0.504 nan 8.270 nan 0.000 0.431 57 I N 0.292 120.859 120.570 -0.006 0.000 6.091 57 I HA -0.312 3.858 4.170 -0.000 0.000 0.126 57 I C -0.959 175.155 176.117 -0.004 0.000 1.344 57 I CA 0.216 61.513 61.300 -0.005 0.000 2.541 57 I CB 0.227 38.224 38.000 -0.004 0.000 2.491 57 I HN 0.314 nan 8.210 nan 0.000 0.299 58 A N 7.638 130.455 122.820 -0.004 0.000 2.279 58 A HA 0.510 4.830 4.320 -0.000 0.000 0.306 58 A C 0.247 177.830 177.584 -0.003 0.000 1.300 58 A CA -0.553 51.482 52.037 -0.003 0.000 0.925 58 A CB 0.576 19.574 19.000 -0.003 0.000 1.152 58 A HN 0.683 nan 8.150 nan 0.000 0.544 59 R N 2.676 123.175 120.500 -0.002 0.000 2.498 59 R HA 0.115 4.455 4.340 -0.000 0.000 0.334 59 R C -0.063 176.236 176.300 -0.002 0.000 1.106 59 R CA -0.435 55.664 56.100 -0.002 0.000 0.995 59 R CB -1.061 29.238 30.300 -0.002 0.000 0.989 59 R HN 0.685 nan 8.270 nan 0.000 0.455 60 L N 5.550 126.772 121.223 -0.002 0.000 2.862 60 L HA -0.190 4.150 4.340 -0.000 0.000 0.297 60 L C -0.075 176.794 176.870 -0.001 0.000 1.190 60 L CA 1.289 56.128 54.840 -0.002 0.000 0.902 60 L CB -0.203 41.855 42.059 -0.002 0.000 1.236 60 L HN 0.838 nan 8.230 nan 0.000 0.485 61 L N 3.000 124.222 121.223 -0.001 0.000 3.418 61 L HA -0.179 4.161 4.340 -0.000 0.000 0.493 61 L C 0.182 177.051 176.870 -0.001 0.000 1.315 61 L CA 0.609 55.448 54.840 -0.001 0.000 0.885 61 L CB -2.929 39.129 42.059 -0.001 0.000 1.727 61 L HN 1.185 nan 8.230 nan 0.000 0.837 62 T N 0.000 114.553 114.554 -0.001 0.000 3.816 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 62 T CA 0.000 nan 62.100 nan 0.000 1.349 62 T CB 0.000 nan 68.868 nan 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658