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 2do6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNVD AKIAKLMGEG YAFEEVKRAL EIAQNNVEVA RSILREFSGP DATA SEQUENCE SSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -1.004 114.698 115.700 0.004 0.000 2.392 2 S HA -0.196 4.276 4.470 0.004 0.000 0.232 2 S C 0.320 174.922 174.600 0.004 0.000 1.041 2 S CA 1.201 59.403 58.200 0.004 0.000 1.026 2 S CB 0.313 63.516 63.200 0.004 0.000 0.845 2 S HN -0.007 8.306 8.310 0.005 0.000 0.465 3 S N 1.089 116.792 115.700 0.004 0.000 2.547 3 S HA 0.179 4.651 4.470 0.003 0.000 0.281 3 S C -0.873 173.730 174.600 0.004 0.000 1.118 3 S CA -0.003 58.199 58.200 0.004 0.000 0.947 3 S CB 2.241 65.443 63.200 0.004 0.000 1.053 3 S HN -0.495 7.803 8.310 0.005 0.015 0.482 4 G N 0.952 109.754 108.800 0.003 0.000 3.528 4 G HA2 0.050 4.012 3.960 0.003 0.000 0.266 4 G HA3 0.050 4.011 3.960 0.002 0.000 0.266 4 G C -0.181 174.720 174.900 0.002 0.000 1.004 4 G CA -0.071 45.030 45.100 0.002 0.000 0.853 4 G HN 0.304 8.595 8.290 0.002 0.000 0.501 5 S N 1.625 117.326 115.700 0.002 0.000 2.532 5 S HA 0.193 4.664 4.470 0.001 0.000 0.256 5 S C -0.146 174.455 174.600 0.003 0.000 1.298 5 S CA -0.692 57.509 58.200 0.002 0.000 1.166 5 S CB -0.621 62.580 63.200 0.002 0.000 1.022 5 S HN -0.377 7.934 8.310 0.003 0.000 0.480 6 S N 6.463 122.164 115.700 0.002 0.000 3.007 6 S HA -0.309 4.162 4.470 0.003 0.000 0.633 6 S C 0.349 174.952 174.600 0.005 0.000 3.004 6 S CA 1.195 59.397 58.200 0.003 0.000 3.245 6 S CB -0.327 62.875 63.200 0.003 0.000 0.331 6 S HN 0.281 8.592 8.310 0.002 0.000 1.768 7 G N -0.551 108.252 108.800 0.006 0.000 3.400 7 G HA2 -0.116 3.848 3.960 0.007 0.000 0.111 7 G HA3 -0.116 3.848 3.960 0.007 0.000 0.111 7 G C -1.778 173.127 174.900 0.009 0.000 2.370 7 G CA 0.005 45.109 45.100 0.007 0.000 1.153 7 G HN 0.421 8.714 8.290 0.006 0.000 0.329 8 N N -0.105 118.602 118.700 0.010 0.000 2.455 8 N HA 0.271 5.019 4.740 0.014 0.000 0.278 8 N C -1.525 173.993 175.510 0.013 0.000 1.291 8 N CA -0.809 52.249 53.050 0.013 0.000 0.780 8 N CB 3.117 41.613 38.487 0.016 0.000 1.520 8 N HN -0.563 7.823 8.380 0.009 0.000 0.486 9 V N 1.057 120.982 119.914 0.018 0.000 3.029 9 V HA 0.059 4.184 4.120 0.009 0.000 0.230 9 V C 0.872 176.982 176.094 0.027 0.000 1.254 9 V CA 2.194 64.504 62.300 0.016 0.000 1.276 9 V CB 1.025 32.857 31.823 0.015 0.000 1.080 9 V HN 0.325 8.527 8.190 0.021 0.000 0.495 10 D N 1.422 121.847 120.400 0.042 0.000 2.149 10 D HA -0.211 4.481 4.640 0.087 0.000 0.198 10 D C 2.182 178.516 176.300 0.057 0.000 0.990 10 D CA 3.602 57.641 54.000 0.064 0.000 0.839 10 D CB -0.386 40.454 40.800 0.066 0.000 0.948 10 D HN 0.296 8.689 8.370 0.039 0.000 0.460 11 A N -0.662 122.182 122.820 0.040 0.000 1.933 11 A HA -0.191 4.153 4.320 0.039 0.000 0.218 11 A C 2.027 179.631 177.584 0.034 0.000 1.175 11 A CA 2.980 55.038 52.037 0.035 0.000 0.628 11 A CB -0.671 18.344 19.000 0.026 0.000 0.814 11 A HN 0.407 8.568 8.150 0.034 0.010 0.444 12 K N -1.025 119.391 120.400 0.026 0.000 2.057 12 K HA -0.287 4.046 4.320 0.021 0.000 0.206 12 K C 2.311 178.923 176.600 0.020 0.000 1.050 12 K CA 2.918 59.217 56.287 0.019 0.000 0.935 12 K CB -0.166 32.339 32.500 0.008 0.000 0.715 12 K HN -0.643 7.517 8.250 0.024 0.104 0.439 13 I N -0.292 120.291 120.570 0.020 0.000 2.142 13 I HA -0.535 3.619 4.170 -0.027 0.000 0.240 13 I C 1.576 177.730 176.117 0.061 0.000 1.078 13 I CA 3.833 65.141 61.300 0.014 0.000 1.343 13 I CB -0.302 37.709 38.000 0.018 0.000 1.046 13 I HN -0.211 7.931 8.210 0.026 0.084 0.405 14 A N -1.008 121.858 122.820 0.078 0.000 1.917 14 A HA -0.374 4.007 4.320 0.100 0.000 0.219 14 A C 1.770 179.392 177.584 0.064 0.000 1.182 14 A CA 3.079 55.164 52.037 0.079 0.000 0.633 14 A CB -0.953 18.086 19.000 0.065 0.000 0.819 14 A HN 0.172 8.367 8.150 0.076 0.000 0.448 15 K N -1.078 119.354 120.400 0.052 0.000 1.987 15 K HA -0.304 4.042 4.320 0.043 0.000 0.216 15 K C 2.862 179.502 176.600 0.066 0.000 1.051 15 K CA 2.868 59.184 56.287 0.049 0.000 0.942 15 K CB -0.257 32.266 32.500 0.039 0.000 0.722 15 K HN -0.450 7.745 8.250 0.047 0.083 0.444 16 L N -0.952 120.317 121.223 0.077 0.000 2.083 16 L HA -0.276 4.155 4.340 0.153 0.000 0.209 16 L C 2.640 179.619 176.870 0.181 0.000 1.083 16 L CA 2.831 57.749 54.840 0.132 0.000 0.752 16 L CB -0.814 41.299 42.059 0.089 0.000 0.899 16 L HN -0.238 8.026 8.230 0.057 0.000 0.433 17 M N -1.842 117.836 119.600 0.130 0.000 2.267 17 M HA -0.246 4.488 4.480 0.177 -0.148 0.263 17 M C 2.732 179.080 176.300 0.080 0.000 1.063 17 M CA 3.815 59.195 55.300 0.132 0.000 1.090 17 M CB -0.332 32.346 32.600 0.129 0.000 1.392 17 M HN 0.462 8.811 8.290 0.099 0.000 0.422 18 G N -2.504 106.332 108.800 0.060 0.000 2.509 18 G HA2 -0.218 3.750 3.960 0.014 0.000 0.218 18 G HA3 -0.218 3.758 3.960 0.026 0.000 0.218 18 G C 0.352 175.243 174.900 -0.015 0.000 1.124 18 G CA 1.360 46.474 45.100 0.022 0.000 0.776 18 G HN -0.292 7.911 8.290 0.072 0.130 0.547 19 E N 0.049 120.241 120.200 -0.014 0.000 2.482 19 E HA -0.054 4.244 4.350 -0.086 0.000 0.196 19 E C 0.420 176.792 176.600 -0.380 0.000 1.047 19 E CA -0.320 56.008 56.400 -0.119 0.000 0.869 19 E CB 0.040 29.755 29.700 0.025 0.000 0.836 19 E HN -0.293 7.918 8.360 0.063 0.187 0.520 20 G N -1.179 107.445 108.800 -0.294 0.000 2.288 20 G HA2 -0.359 3.514 3.960 -0.144 0.000 0.205 20 G HA3 -0.359 3.404 3.960 -0.328 0.000 0.205 20 G C -1.225 173.449 174.900 -0.377 0.000 1.071 20 G CA 0.024 44.942 45.100 -0.304 0.000 0.788 20 G HN -0.365 7.669 8.290 -0.126 0.181 0.491 21 Y N -1.074 119.240 120.300 0.023 0.000 2.536 21 Y HA 0.106 4.669 4.550 0.020 0.000 0.347 21 Y C -0.973 174.944 175.900 0.029 0.000 1.000 21 Y CA -2.253 55.859 58.100 0.020 0.000 1.051 21 Y CB 2.442 40.909 38.460 0.011 0.000 1.259 21 Y HN -0.822 7.487 8.280 0.047 0.000 0.468 22 A N 1.596 124.539 122.820 0.205 0.000 2.407 22 A HA 0.153 4.563 4.320 0.150 0.000 0.248 22 A C 0.752 178.419 177.584 0.138 0.000 1.082 22 A CA -0.394 51.733 52.037 0.149 0.000 0.785 22 A CB 0.677 19.743 19.000 0.111 0.000 1.020 22 A HN 0.339 8.622 8.150 0.221 0.000 0.489 23 F N 3.445 123.417 119.950 0.037 0.000 2.120 23 F HA -0.518 4.028 4.527 0.032 0.000 0.300 23 F C 1.068 176.869 175.800 0.002 0.000 1.095 23 F CA 3.949 61.963 58.000 0.022 0.000 1.249 23 F CB 0.211 39.219 39.000 0.013 0.000 0.995 23 F HN 0.507 8.991 8.300 0.306 0.000 0.480 24 E N -2.357 117.856 120.200 0.021 0.000 2.058 24 E HA -0.394 3.879 4.350 -0.130 0.000 0.194 24 E C 2.651 179.126 176.600 -0.208 0.000 0.997 24 E CA 3.854 60.205 56.400 -0.082 0.000 0.801 24 E CB -0.730 28.998 29.700 0.047 0.000 0.746 24 E HN 0.486 8.977 8.360 0.236 0.011 0.450 25 E N -1.234 118.873 120.200 -0.155 0.000 2.072 25 E HA -0.241 3.959 4.350 -0.249 0.000 0.191 25 E C 2.569 179.035 176.600 -0.224 0.000 0.985 25 E CA 2.580 58.862 56.400 -0.196 0.000 0.801 25 E CB -0.530 29.091 29.700 -0.132 0.000 0.750 25 E HN -0.673 7.643 8.360 -0.074 0.000 0.452 26 V N 0.576 120.361 119.914 -0.216 0.000 2.307 26 V HA -0.475 3.540 4.120 -0.176 0.000 0.245 26 V C 1.732 177.658 176.094 -0.279 0.000 1.045 26 V CA 4.223 66.396 62.300 -0.212 0.000 1.024 26 V CB -0.821 30.915 31.823 -0.146 0.000 0.651 26 V HN 0.086 8.170 8.190 -0.176 0.000 0.449 27 K N -0.323 119.803 120.400 -0.457 0.000 2.103 27 K HA -0.389 3.717 4.320 -0.356 0.000 0.207 27 K C 2.293 178.752 176.600 -0.234 0.000 1.048 27 K CA 3.883 59.919 56.287 -0.419 0.000 0.930 27 K CB -0.208 31.932 32.500 -0.599 0.000 0.716 27 K HN 0.241 8.022 8.250 -0.603 0.107 0.444 28 R N -1.016 119.353 120.500 -0.219 0.000 2.070 28 R HA -0.316 3.945 4.340 -0.132 0.000 0.233 28 R C 1.992 178.231 176.300 -0.101 0.000 1.137 28 R CA 3.166 59.169 56.100 -0.160 0.000 0.945 28 R CB -0.308 29.856 30.300 -0.226 0.000 0.845 28 R HN -0.440 7.584 8.270 -0.262 0.089 0.430 29 A N -0.225 122.533 122.820 -0.104 0.000 1.883 29 A HA -0.232 4.093 4.320 0.008 0.000 0.217 29 A C 2.503 180.057 177.584 -0.050 0.000 1.186 29 A CA 3.138 55.144 52.037 -0.051 0.000 0.624 29 A CB -0.749 18.202 19.000 -0.081 0.000 0.822 29 A HN -0.018 8.041 8.150 -0.152 0.000 0.444 30 L N -3.335 117.842 121.223 -0.075 0.000 2.201 30 L HA -0.269 4.048 4.340 -0.039 0.000 0.212 30 L C 2.200 179.044 176.870 -0.043 0.000 1.105 30 L CA 2.445 57.252 54.840 -0.055 0.000 0.775 30 L CB -1.694 40.327 42.059 -0.064 0.000 0.913 30 L HN 0.289 8.453 8.230 -0.111 0.000 0.440 31 E N 0.230 120.399 120.200 -0.051 0.000 2.017 31 E HA -0.333 4.000 4.350 -0.030 0.000 0.193 31 E C 3.085 179.674 176.600 -0.018 0.000 0.997 31 E CA 3.311 59.690 56.400 -0.035 0.000 0.804 31 E CB -0.087 29.588 29.700 -0.043 0.000 0.757 31 E HN -0.569 7.634 8.360 -0.072 0.113 0.448 32 I N 0.387 120.951 120.570 -0.010 0.000 2.127 32 I HA -0.411 3.763 4.170 0.007 0.000 0.241 32 I C 1.700 177.817 176.117 -0.000 0.000 1.075 32 I CA 3.051 64.355 61.300 0.006 0.000 1.334 32 I CB 0.058 38.079 38.000 0.035 0.000 1.040 32 I HN -0.231 7.969 8.210 -0.016 0.000 0.405 33 A N -3.560 119.257 122.820 -0.006 0.000 2.263 33 A HA -0.163 4.152 4.320 -0.007 0.000 0.205 33 A C -0.609 176.969 177.584 -0.008 0.000 1.226 33 A CA 0.022 52.054 52.037 -0.009 0.000 0.810 33 A CB -0.555 18.438 19.000 -0.012 0.000 0.784 33 A HN -0.288 7.857 8.150 -0.008 0.000 0.486 34 Q N -4.921 114.874 119.800 -0.008 0.000 2.453 34 Q HA -0.459 3.877 4.340 -0.006 0.000 0.294 34 Q C -1.093 174.903 176.000 -0.007 0.000 1.295 34 Q CA 0.804 56.603 55.803 -0.006 0.000 0.853 34 Q CB -2.953 25.782 28.738 -0.004 0.000 1.193 34 Q HN -0.628 7.531 8.270 -0.008 0.106 0.461 35 N N -6.837 111.857 118.700 -0.010 0.000 2.727 35 N HA -0.451 4.371 4.740 -0.016 -0.091 0.251 35 N C -2.067 173.440 175.510 -0.006 0.000 1.040 35 N CA 0.657 53.701 53.050 -0.010 0.000 0.712 35 N CB -0.697 37.787 38.487 -0.006 0.000 0.912 35 N HN 0.180 8.540 8.380 -0.014 0.012 0.545 36 N N -2.184 116.512 118.700 -0.007 0.000 2.448 36 N HA 0.284 5.023 4.740 -0.001 0.000 0.279 36 N C -0.012 175.496 175.510 -0.003 0.000 1.025 36 N CA -1.722 51.326 53.050 -0.003 0.000 0.898 36 N CB 1.996 40.481 38.487 -0.003 0.000 1.303 36 N HN -0.850 7.523 8.380 -0.010 0.000 0.495 37 V N 6.775 126.691 119.914 0.002 0.000 2.295 37 V HA -0.530 3.594 4.120 0.006 0.000 0.246 37 V C 1.274 177.374 176.094 0.010 0.000 1.049 37 V CA 4.487 66.792 62.300 0.008 0.000 1.024 37 V CB 0.235 32.067 31.823 0.015 0.000 0.648 37 V HN 0.738 8.931 8.190 0.004 0.000 0.447 38 E N -1.637 118.568 120.200 0.008 0.000 2.160 38 E HA -0.303 4.055 4.350 0.013 0.000 0.195 38 E C 1.951 178.553 176.600 0.004 0.000 0.991 38 E CA 2.941 59.346 56.400 0.008 0.000 0.810 38 E CB -0.296 29.408 29.700 0.006 0.000 0.742 38 E HN -0.258 8.266 8.360 0.007 -0.161 0.466 39 V N -1.439 118.474 119.914 -0.001 0.000 2.575 39 V HA -0.167 3.948 4.120 -0.009 0.000 0.242 39 V C 1.259 177.346 176.094 -0.012 0.000 1.045 39 V CA 2.461 64.756 62.300 -0.008 0.000 1.065 39 V CB 0.602 32.420 31.823 -0.008 0.000 0.717 39 V HN -0.829 7.528 8.190 -0.001 -0.168 0.467 40 A N 0.433 123.245 122.820 -0.012 0.000 1.972 40 A HA -0.285 4.021 4.320 -0.024 0.000 0.219 40 A C 1.373 178.938 177.584 -0.031 0.000 1.169 40 A CA 2.972 54.995 52.037 -0.023 0.000 0.635 40 A CB -0.694 18.290 19.000 -0.026 0.000 0.810 40 A HN 0.310 8.350 8.150 -0.008 0.105 0.446 41 R N -2.285 118.212 120.500 -0.005 0.000 2.105 41 R HA -0.376 3.977 4.340 0.022 0.000 0.239 41 R C 2.141 178.438 176.300 -0.004 0.000 1.135 41 R CA 3.645 59.755 56.100 0.017 0.000 0.967 41 R CB -0.120 30.209 30.300 0.048 0.000 0.861 41 R HN -0.115 8.138 8.270 0.004 0.019 0.442 42 S N -1.209 114.482 115.700 -0.015 0.000 2.402 42 S HA -0.294 4.165 4.470 -0.018 0.000 0.229 42 S C 1.817 176.381 174.600 -0.060 0.000 1.021 42 S CA 3.086 61.268 58.200 -0.030 0.000 0.974 42 S CB -0.285 62.896 63.200 -0.031 0.000 0.800 42 S HN -0.580 7.718 8.310 -0.012 0.005 0.484 43 I N 2.409 122.944 120.570 -0.058 0.000 2.163 43 I HA -0.437 3.661 4.170 -0.120 0.000 0.240 43 I C 1.198 177.296 176.117 -0.032 0.000 1.081 43 I CA 3.572 64.842 61.300 -0.050 0.000 1.353 43 I CB -0.148 37.865 38.000 0.022 0.000 1.054 43 I HN -0.959 7.101 8.210 -0.043 0.124 0.407 44 L N -1.307 119.842 121.223 -0.124 0.000 2.131 44 L HA -0.437 3.770 4.340 -0.223 0.000 0.210 44 L C 2.291 179.043 176.870 -0.196 0.000 1.092 44 L CA 3.452 58.086 54.840 -0.344 0.000 0.759 44 L CB -0.718 40.783 42.059 -0.930 0.000 0.903 44 L HN -0.144 8.007 8.230 -0.132 0.000 0.435 45 R N -1.318 119.141 120.500 -0.069 0.000 2.091 45 R HA -0.345 4.061 4.340 0.110 0.000 0.238 45 R C 2.582 178.878 176.300 -0.007 0.000 1.136 45 R CA 2.733 58.848 56.100 0.024 0.000 0.959 45 R CB -0.718 29.595 30.300 0.022 0.000 0.856 45 R HN -0.309 7.824 8.270 -0.075 0.092 0.437 46 E N -1.578 118.573 120.200 -0.081 0.000 2.028 46 E HA -0.243 4.042 4.350 -0.108 0.000 0.191 46 E C 2.470 179.001 176.600 -0.116 0.000 0.988 46 E CA 2.319 58.626 56.400 -0.156 0.000 0.799 46 E CB -0.062 29.449 29.700 -0.315 0.000 0.755 46 E HN -0.708 7.512 8.360 -0.102 0.080 0.447 47 F N -2.843 117.068 119.950 -0.065 0.000 2.365 47 F HA -0.100 4.403 4.527 -0.040 0.000 0.300 47 F C 1.587 177.367 175.800 -0.033 0.000 1.090 47 F CA 1.980 59.944 58.000 -0.060 0.000 1.408 47 F CB 0.328 39.271 39.000 -0.094 0.000 1.060 47 F HN 0.028 8.305 8.300 -0.039 0.000 0.534 48 S N -1.614 114.180 115.700 0.158 0.000 2.979 48 S HA 0.034 4.598 4.470 0.156 0.000 0.243 48 S C -0.011 174.678 174.600 0.147 0.000 1.036 48 S CA 0.222 58.524 58.200 0.170 0.000 0.846 48 S CB 1.938 65.297 63.200 0.266 0.000 0.806 48 S HN -0.100 8.249 8.310 0.107 0.025 0.568 49 G N 3.459 112.348 108.800 0.147 0.000 2.531 49 G HA2 -0.144 3.939 3.960 0.092 0.000 0.283 49 G HA3 -0.144 3.860 3.960 0.073 0.000 0.283 49 G C -2.114 172.850 174.900 0.106 0.000 1.068 49 G CA -0.364 44.798 45.100 0.104 0.000 1.273 49 G HN -0.537 7.852 8.290 0.164 0.000 0.532 50 P HA 0.217 4.672 4.420 0.059 0.000 0.274 50 P C -0.093 177.229 177.300 0.037 0.000 1.231 50 P CA -0.574 62.566 63.100 0.067 0.000 0.790 50 P CB 0.667 32.385 31.700 0.030 0.000 0.951 51 S N 3.200 118.911 115.700 0.018 0.000 2.713 51 S HA 0.326 4.805 4.470 0.016 0.000 0.283 51 S C -0.543 174.058 174.600 0.001 0.000 1.161 51 S CA 0.283 58.489 58.200 0.011 0.000 0.999 51 S CB 0.889 64.094 63.200 0.009 0.000 1.039 51 S HN -0.105 8.212 8.310 0.012 0.000 0.548 52 S N -0.676 115.025 115.700 0.002 0.000 2.819 52 S HA 0.763 5.230 4.470 -0.006 0.000 0.299 52 S C -1.040 173.560 174.600 -0.001 0.000 1.192 52 S CA -0.218 57.981 58.200 -0.002 0.000 0.847 52 S CB 1.922 65.122 63.200 0.000 0.000 1.224 52 S HN 0.491 8.803 8.310 0.005 0.000 0.537 53 G N 0.000 108.799 108.800 -0.001 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 53 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 53 G HN 0.000 8.289 8.290 -0.002 0.000 0.000