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 3e7k_1_G DATA FIRST_RESID 4 DATA SEQUENCE SRVTFERVEQ MSIQIKEVGD RVNYIKRSLQ SLDSQIGHLQ DLSALTVDTL DATA SEQUENCE KT 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.659 174.600 0.098 0.000 1.055 4 S CA 0.000 58.235 58.200 0.058 0.000 1.107 4 S CB 0.000 63.219 63.200 0.032 0.000 0.593 5 R N 1.164 121.711 120.500 0.078 0.000 2.062 5 R HA 0.031 4.371 4.340 0.000 0.000 0.231 5 R C 2.141 178.543 176.300 0.169 0.000 1.136 5 R CA 1.793 57.964 56.100 0.118 0.000 0.948 5 R CB -0.866 29.466 30.300 0.052 0.000 0.845 5 R HN 0.390 nan 8.270 nan 0.000 0.430 6 V N 0.871 120.844 119.914 0.099 0.000 2.282 6 V HA -0.305 3.815 4.120 0.000 0.000 0.249 6 V C 1.956 178.096 176.094 0.076 0.000 1.057 6 V CA 2.580 64.927 62.300 0.079 0.000 1.032 6 V CB -0.460 31.391 31.823 0.045 0.000 0.645 6 V HN 0.521 nan 8.190 nan 0.000 0.447 7 T N 0.160 114.761 114.554 0.078 0.000 2.699 7 T HA -0.255 4.095 4.350 0.000 0.000 0.268 7 T C 1.550 176.290 174.700 0.067 0.000 1.036 7 T CA 2.199 64.336 62.100 0.061 0.000 1.147 7 T CB -0.542 68.363 68.868 0.061 0.000 0.862 7 T HN 0.658 nan 8.240 nan 0.000 0.446 8 F N 1.957 121.908 119.950 0.001 0.000 2.095 8 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 8 F C 2.307 178.108 175.800 0.002 0.000 1.104 8 F CA 1.597 59.597 58.000 0.002 0.000 1.232 8 F CB -0.277 38.724 39.000 0.001 0.000 0.987 8 F HN 0.159 nan 8.300 nan 0.000 0.475 9 E N -0.087 120.064 120.200 -0.082 0.000 2.110 9 E HA -0.207 4.143 4.350 0.000 0.000 0.193 9 E C 2.297 178.779 176.600 -0.196 0.000 0.988 9 E CA 1.233 57.528 56.400 -0.175 0.000 0.804 9 E CB -0.111 29.622 29.700 0.055 0.000 0.745 9 E HN 0.477 nan 8.360 nan 0.000 0.458 10 R N 0.006 120.437 120.500 -0.116 0.000 2.090 10 R HA -0.050 4.290 4.340 0.000 0.000 0.228 10 R C 2.366 178.594 176.300 -0.120 0.000 1.110 10 R CA 0.844 56.891 56.100 -0.089 0.000 0.973 10 R CB -0.032 30.243 30.300 -0.042 0.000 0.869 10 R HN 0.041 nan 8.270 nan 0.000 0.440 11 V N 1.036 120.860 119.914 -0.151 0.000 2.453 11 V HA -0.204 3.916 4.120 0.000 0.000 0.247 11 V C 2.222 178.200 176.094 -0.193 0.000 1.048 11 V CA 1.755 63.971 62.300 -0.139 0.000 1.049 11 V CB -0.436 31.326 31.823 -0.101 0.000 0.672 11 V HN 0.367 nan 8.190 nan 0.000 0.457 12 E N -0.054 119.935 120.200 -0.352 0.000 2.070 12 E HA -0.285 4.065 4.350 0.000 0.000 0.197 12 E C 2.318 178.804 176.600 -0.190 0.000 1.004 12 E CA 1.507 57.702 56.400 -0.342 0.000 0.805 12 E CB -0.041 29.315 29.700 -0.573 0.000 0.744 12 E HN 0.525 nan 8.360 nan 0.000 0.451 13 Q N -0.205 119.496 119.800 -0.164 0.000 2.119 13 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 13 Q C 2.222 178.179 176.000 -0.072 0.000 0.972 13 Q CA 1.273 57.018 55.803 -0.096 0.000 0.847 13 Q CB -0.227 28.465 28.738 -0.076 0.000 0.903 13 Q HN 0.480 nan 8.270 nan 0.000 0.433 14 M N 0.490 120.045 119.600 -0.074 0.000 2.117 14 M HA -0.171 4.309 4.480 0.000 0.000 0.262 14 M C 2.363 178.634 176.300 -0.047 0.000 1.065 14 M CA 1.838 57.106 55.300 -0.052 0.000 1.114 14 M CB -0.344 32.226 32.600 -0.049 0.000 1.361 14 M HN 0.218 nan 8.290 nan 0.000 0.408 15 S N 0.518 116.182 115.700 -0.062 0.000 2.402 15 S HA -0.106 4.364 4.470 0.000 0.000 0.229 15 S C 1.657 176.236 174.600 -0.035 0.000 1.021 15 S CA 1.025 59.197 58.200 -0.046 0.000 0.974 15 S CB -0.851 62.318 63.200 -0.052 0.000 0.800 15 S HN 0.487 nan 8.310 nan 0.000 0.484 16 I N 1.553 122.098 120.570 -0.042 0.000 2.439 16 I HA -0.134 4.036 4.170 0.000 0.000 0.251 16 I C 2.919 179.025 176.117 -0.019 0.000 1.139 16 I CA 1.173 62.457 61.300 -0.027 0.000 1.438 16 I CB -0.367 37.615 38.000 -0.030 0.000 1.085 16 I HN 0.362 nan 8.210 nan 0.000 0.427 17 Q N 0.477 120.263 119.800 -0.023 0.000 2.187 17 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 17 Q C 2.372 178.366 176.000 -0.010 0.000 0.957 17 Q CA 1.151 56.945 55.803 -0.016 0.000 0.857 17 Q CB 0.040 28.766 28.738 -0.019 0.000 0.929 17 Q HN 0.526 nan 8.270 nan 0.000 0.453 18 I N 0.538 121.101 120.570 -0.012 0.000 2.208 18 I HA -0.334 3.837 4.170 0.000 0.000 0.245 18 I C 2.634 178.751 176.117 0.000 0.000 1.097 18 I CA 1.290 62.586 61.300 -0.007 0.000 1.363 18 I CB -0.298 37.696 38.000 -0.010 0.000 1.051 18 I HN 0.015 nan 8.210 nan 0.000 0.413 19 K N 0.940 121.340 120.400 -0.000 0.000 2.026 19 K HA -0.179 4.141 4.320 0.000 0.000 0.208 19 K C 1.835 178.446 176.600 0.018 0.000 1.048 19 K CA 1.859 58.151 56.287 0.008 0.000 0.929 19 K CB -0.532 31.972 32.500 0.006 0.000 0.713 19 K HN 0.528 nan 8.250 nan 0.000 0.439 20 E N -0.011 120.197 120.200 0.013 0.000 2.058 20 E HA -0.143 4.207 4.350 0.000 0.000 0.194 20 E C 2.146 178.761 176.600 0.024 0.000 0.997 20 E CA 1.638 58.049 56.400 0.018 0.000 0.801 20 E CB -0.343 29.359 29.700 0.004 0.000 0.746 20 E HN 0.251 nan 8.360 nan 0.000 0.450 21 V N 1.029 120.953 119.914 0.016 0.000 2.287 21 V HA -0.234 3.886 4.120 0.000 0.000 0.248 21 V C 2.377 178.489 176.094 0.030 0.000 1.053 21 V CA 2.130 64.441 62.300 0.019 0.000 1.027 21 V CB -1.023 30.805 31.823 0.009 0.000 0.646 21 V HN 0.458 nan 8.190 nan 0.000 0.447 22 G N -0.663 108.153 108.800 0.026 0.000 2.418 22 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 22 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 22 G C 1.250 176.178 174.900 0.047 0.000 1.158 22 G CA 1.067 46.183 45.100 0.027 0.000 0.771 22 G HN 0.507 nan 8.290 nan 0.000 0.545 23 D N 0.173 120.615 120.400 0.070 0.000 2.149 23 D HA -0.005 4.635 4.640 0.000 0.000 0.201 23 D C 2.703 179.145 176.300 0.237 0.000 0.972 23 D CA 0.458 54.536 54.000 0.130 0.000 0.835 23 D CB -0.168 40.721 40.800 0.148 0.000 0.966 23 D HN 0.240 nan 8.370 nan 0.000 0.476 24 R N 0.263 120.862 120.500 0.165 0.000 2.092 24 R HA -0.042 4.298 4.340 0.000 0.000 0.231 24 R C 2.352 178.736 176.300 0.140 0.000 1.119 24 R CA 0.502 56.697 56.100 0.159 0.000 0.970 24 R CB -0.345 29.991 30.300 0.060 0.000 0.864 24 R HN 0.061 nan 8.270 nan 0.000 0.440 25 V N 2.070 122.035 119.914 0.084 0.000 2.324 25 V HA -0.295 3.825 4.120 0.000 0.000 0.250 25 V C 1.741 177.865 176.094 0.050 0.000 1.060 25 V CA 1.842 64.176 62.300 0.056 0.000 1.042 25 V CB -0.498 31.343 31.823 0.031 0.000 0.650 25 V HN 0.372 nan 8.190 nan 0.000 0.450 26 N N -1.095 117.627 118.700 0.036 0.000 2.216 26 N HA -0.122 4.618 4.740 0.000 0.000 0.183 26 N C 1.748 177.205 175.510 -0.088 0.000 1.017 26 N CA 1.276 54.302 53.050 -0.041 0.000 0.861 26 N CB -0.416 38.015 38.487 -0.093 0.000 0.986 26 N HN 0.552 nan 8.380 nan 0.000 0.428 27 Y N 1.387 121.686 120.300 -0.001 0.000 2.165 27 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 27 Y C 2.293 178.193 175.900 0.000 0.000 1.155 27 Y CA 1.037 59.137 58.100 -0.000 0.000 1.164 27 Y CB -0.243 38.217 38.460 -0.000 0.000 0.978 27 Y HN 0.007 nan 8.280 nan 0.000 0.513 28 I N -0.321 120.340 120.570 0.153 0.000 2.252 28 I HA -0.279 3.891 4.170 0.000 0.000 0.245 28 I C 2.573 178.718 176.117 0.047 0.000 1.102 28 I CA 1.167 62.520 61.300 0.088 0.000 1.385 28 I CB -0.341 37.697 38.000 0.063 0.000 1.064 28 I HN 0.101 nan 8.210 nan 0.000 0.414 29 K N 0.954 121.369 120.400 0.025 0.000 2.063 29 K HA -0.211 4.109 4.320 0.000 0.000 0.208 29 K C 2.280 178.875 176.600 -0.009 0.000 1.048 29 K CA 1.438 57.725 56.287 0.001 0.000 0.928 29 K CB -0.016 32.476 32.500 -0.015 0.000 0.713 29 K HN 0.161 nan 8.250 nan 0.000 0.442 30 R N 0.286 120.771 120.500 -0.024 0.000 2.115 30 R HA -0.014 4.326 4.340 0.000 0.000 0.230 30 R C 2.399 178.703 176.300 0.007 0.000 1.111 30 R CA 0.940 57.023 56.100 -0.028 0.000 0.976 30 R CB -0.604 29.650 30.300 -0.077 0.000 0.870 30 R HN 0.183 nan 8.270 nan 0.000 0.445 31 S N 1.419 117.139 115.700 0.034 0.000 2.382 31 S HA -0.069 4.401 4.470 0.000 0.000 0.228 31 S C 2.066 176.680 174.600 0.024 0.000 1.027 31 S CA 0.958 59.182 58.200 0.040 0.000 0.991 31 S CB -0.147 63.085 63.200 0.053 0.000 0.823 31 S HN 0.200 nan 8.310 nan 0.000 0.469 32 L N 1.099 122.333 121.223 0.018 0.000 2.156 32 L HA -0.103 4.237 4.340 0.000 0.000 0.208 32 L C 2.735 179.607 176.870 0.005 0.000 1.095 32 L CA 1.038 55.884 54.840 0.011 0.000 0.770 32 L CB -0.404 41.660 42.059 0.008 0.000 0.914 32 L HN 0.323 nan 8.230 nan 0.000 0.439 33 Q N -1.008 118.792 119.800 0.001 0.000 2.050 33 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 33 Q C 2.499 178.500 176.000 0.001 0.000 0.980 33 Q CA 1.815 57.615 55.803 -0.004 0.000 0.840 33 Q CB -0.146 28.585 28.738 -0.010 0.000 0.898 33 Q HN 0.343 nan 8.270 nan 0.000 0.424 34 S N 0.521 116.227 115.700 0.010 0.000 2.370 34 S HA -0.151 4.319 4.470 0.000 0.000 0.226 34 S C 1.806 176.420 174.600 0.023 0.000 1.033 34 S CA 0.898 59.110 58.200 0.020 0.000 1.011 34 S CB -0.242 62.973 63.200 0.026 0.000 0.852 34 S HN 0.262 nan 8.310 nan 0.000 0.457 35 L N 2.190 123.425 121.223 0.019 0.000 2.042 35 L HA -0.095 4.245 4.340 0.000 0.000 0.210 35 L C 1.977 178.853 176.870 0.010 0.000 1.076 35 L CA 2.403 57.254 54.840 0.018 0.000 0.749 35 L CB -1.182 40.886 42.059 0.015 0.000 0.893 35 L HN 0.278 nan 8.230 nan 0.000 0.432 36 D N -1.124 119.275 120.400 -0.001 0.000 2.104 36 D HA -0.208 4.432 4.640 0.000 0.000 0.194 36 D C 2.263 178.543 176.300 -0.033 0.000 0.994 36 D CA 1.654 55.645 54.000 -0.015 0.000 0.830 36 D CB -0.077 40.712 40.800 -0.018 0.000 0.959 36 D HN 0.548 nan 8.370 nan 0.000 0.452 37 S N -0.860 114.822 115.700 -0.030 0.000 2.436 37 S HA -0.169 4.301 4.470 0.000 0.000 0.228 37 S C 2.028 176.597 174.600 -0.052 0.000 1.014 37 S CA 1.042 59.194 58.200 -0.079 0.000 0.950 37 S CB -0.437 62.729 63.200 -0.058 0.000 0.784 37 S HN 0.431 nan 8.310 nan 0.000 0.504 38 Q N 1.289 121.117 119.800 0.047 0.000 2.084 38 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 38 Q C 1.961 177.999 176.000 0.063 0.000 0.978 38 Q CA 1.854 57.721 55.803 0.108 0.000 0.844 38 Q CB -0.546 28.238 28.738 0.076 0.000 0.898 38 Q HN 0.665 nan 8.270 nan 0.000 0.426 39 I N 0.710 121.290 120.570 0.016 0.000 2.286 39 I HA -0.176 3.994 4.170 0.000 0.000 0.248 39 I C 2.308 178.412 176.117 -0.022 0.000 1.115 39 I CA 1.062 62.364 61.300 0.004 0.000 1.392 39 I CB -0.621 37.378 38.000 -0.003 0.000 1.065 39 I HN 0.474 nan 8.210 nan 0.000 0.418 40 G N 0.175 108.925 108.800 -0.083 0.000 2.476 40 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 40 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 40 G C 1.530 176.345 174.900 -0.142 0.000 1.164 40 G CA 0.848 45.859 45.100 -0.148 0.000 0.768 40 G HN 0.365 nan 8.290 nan 0.000 0.560 41 H N -0.254 118.817 119.070 0.001 0.000 2.353 41 H HA -0.045 4.511 4.556 0.000 0.000 0.300 41 H C 2.547 177.876 175.328 0.001 0.000 1.090 41 H CA 1.388 57.436 56.048 0.001 0.000 1.327 41 H CB -0.569 29.194 29.762 0.001 0.000 1.383 41 H HN 0.311 nan 8.280 nan 0.000 0.508 42 L N 1.388 122.678 121.223 0.110 0.000 2.083 42 L HA -0.165 4.175 4.340 0.000 0.000 0.209 42 L C 2.286 179.177 176.870 0.035 0.000 1.083 42 L CA 1.512 56.389 54.840 0.061 0.000 0.752 42 L CB -0.516 41.569 42.059 0.044 0.000 0.899 42 L HN 0.137 nan 8.230 nan 0.000 0.433 43 Q N -0.720 119.091 119.800 0.018 0.000 2.119 43 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 43 Q C 1.777 177.784 176.000 0.012 0.000 0.972 43 Q CA 1.626 57.433 55.803 0.007 0.000 0.847 43 Q CB -0.134 28.599 28.738 -0.008 0.000 0.903 43 Q HN 0.571 nan 8.270 nan 0.000 0.433 44 D N 0.733 121.144 120.400 0.018 0.000 2.117 44 D HA -0.164 4.476 4.640 0.000 0.000 0.197 44 D C 1.815 178.133 176.300 0.030 0.000 0.987 44 D CA 0.714 54.729 54.000 0.026 0.000 0.829 44 D CB -0.256 40.571 40.800 0.045 0.000 0.961 44 D HN 0.103 nan 8.370 nan 0.000 0.460 45 L N 1.203 122.450 121.223 0.040 0.000 2.017 45 L HA -0.179 4.161 4.340 0.000 0.000 0.208 45 L C 2.237 179.120 176.870 0.021 0.000 1.073 45 L CA 2.071 56.930 54.840 0.031 0.000 0.745 45 L CB -1.014 41.066 42.059 0.035 0.000 0.894 45 L HN 0.079 nan 8.230 nan 0.000 0.432 46 S N -0.573 115.138 115.700 0.018 0.000 2.383 46 S HA -0.094 4.376 4.470 0.000 0.000 0.227 46 S C 2.131 176.737 174.600 0.010 0.000 1.026 46 S CA 0.818 59.025 58.200 0.012 0.000 0.981 46 S CB -1.071 62.135 63.200 0.010 0.000 0.818 46 S HN 0.525 nan 8.310 nan 0.000 0.472 47 A N 2.044 124.870 122.820 0.010 0.000 1.902 47 A HA 0.065 4.385 4.320 0.000 0.000 0.217 47 A C 2.224 179.813 177.584 0.008 0.000 1.181 47 A CA 1.556 53.598 52.037 0.007 0.000 0.623 47 A CB -0.965 18.039 19.000 0.006 0.000 0.818 47 A HN 0.489 nan 8.150 nan 0.000 0.443 48 L N 0.046 121.275 121.223 0.011 0.000 1.989 48 L HA -0.161 4.179 4.340 0.000 0.000 0.211 48 L C 2.544 179.419 176.870 0.008 0.000 1.071 48 L CA 2.935 57.781 54.840 0.010 0.000 0.749 48 L CB -1.220 40.847 42.059 0.013 0.000 0.890 48 L HN 0.422 nan 8.230 nan 0.000 0.431 49 T N -1.240 113.319 114.554 0.009 0.000 2.652 49 T HA -0.195 4.155 4.350 0.000 0.000 0.267 49 T C 1.985 176.688 174.700 0.006 0.000 1.039 49 T CA 1.733 63.837 62.100 0.007 0.000 1.153 49 T CB -0.618 68.255 68.868 0.007 0.000 0.863 49 T HN 0.201 nan 8.240 nan 0.000 0.428 50 V N 1.630 121.547 119.914 0.006 0.000 2.287 50 V HA -0.215 3.905 4.120 0.000 0.000 0.248 50 V C 2.424 178.520 176.094 0.004 0.000 1.053 50 V CA 2.119 64.422 62.300 0.004 0.000 1.027 50 V CB -0.676 31.150 31.823 0.004 0.000 0.646 50 V HN 0.477 nan 8.190 nan 0.000 0.447 51 D N -0.542 119.860 120.400 0.004 0.000 2.104 51 D HA -0.176 4.464 4.640 0.000 0.000 0.194 51 D C 2.188 178.490 176.300 0.003 0.000 0.994 51 D CA 1.930 55.932 54.000 0.004 0.000 0.830 51 D CB -0.096 40.706 40.800 0.004 0.000 0.959 51 D HN 0.402 nan 8.370 nan 0.000 0.452 52 T N -0.119 114.437 114.554 0.004 0.000 2.867 52 T HA -0.054 4.296 4.350 0.000 0.000 0.268 52 T C 1.965 176.667 174.700 0.003 0.000 1.057 52 T CA 0.471 62.573 62.100 0.003 0.000 1.136 52 T CB -0.164 68.706 68.868 0.004 0.000 0.874 52 T HN 0.165 nan 8.240 nan 0.000 0.466 53 L N 0.499 121.723 121.223 0.003 0.000 2.141 53 L HA -0.077 4.263 4.340 0.000 0.000 0.209 53 L C 2.561 179.432 176.870 0.002 0.000 1.094 53 L CA 1.256 56.097 54.840 0.003 0.000 0.763 53 L CB -0.434 41.626 42.059 0.003 0.000 0.908 53 L HN 0.256 nan 8.230 nan 0.000 0.437 54 K N -0.555 119.846 120.400 0.002 0.000 2.103 54 K HA -0.088 4.232 4.320 0.000 0.000 0.207 54 K C 1.083 177.684 176.600 0.002 0.000 1.048 54 K CA 0.823 57.111 56.287 0.002 0.000 0.930 54 K CB -0.462 32.039 32.500 0.002 0.000 0.716 54 K HN 0.294 nan 8.250 nan 0.000 0.444 55 T N 0.000 114.555 114.554 0.002 0.000 3.816 55 T HA 0.000 4.350 4.350 0.000 0.000 0.228 55 T CA 0.000 62.101 62.100 0.002 0.000 1.349 55 T CB 0.000 68.869 68.868 0.002 0.000 0.612 55 T HN 0.000 nan 8.240 nan 0.000 0.658