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 2enh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYECDVCRK AFSHHASLTQ HQRVHSGEKP SGPSSG 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 0.174 115.872 115.700 -0.005 0.000 2.701 2 S HA 0.222 4.689 4.470 -0.006 0.000 0.317 2 S C -0.025 174.572 174.600 -0.005 0.000 1.149 2 S CA 0.215 58.412 58.200 -0.005 0.000 1.052 2 S CB -0.190 63.007 63.200 -0.006 0.000 1.257 2 S HN -0.022 8.285 8.310 -0.004 0.000 0.532 3 S N 4.330 120.028 115.700 -0.005 0.000 3.039 3 S HA 0.097 4.564 4.470 -0.004 0.000 0.251 3 S C 0.095 174.692 174.600 -0.005 0.000 1.064 3 S CA 0.521 58.718 58.200 -0.004 0.000 0.822 3 S CB 1.198 64.396 63.200 -0.004 0.000 0.802 3 S HN 0.045 8.352 8.310 -0.005 0.000 0.519 4 G N 3.024 111.821 108.800 -0.005 0.000 2.377 4 G HA2 0.231 4.188 3.960 -0.005 0.000 0.316 4 G HA3 0.231 4.188 3.960 -0.005 0.000 0.316 4 G C -1.323 173.573 174.900 -0.006 0.000 1.115 4 G CA -0.143 44.954 45.100 -0.005 0.000 0.952 4 G HN 0.096 8.384 8.290 -0.005 0.000 0.441 5 S N 3.542 119.239 115.700 -0.006 0.000 2.547 5 S HA 0.170 4.635 4.470 -0.007 0.000 0.281 5 S C 0.961 175.557 174.600 -0.007 0.000 1.118 5 S CA -0.637 57.559 58.200 -0.007 0.000 0.947 5 S CB 2.382 65.577 63.200 -0.008 0.000 1.053 5 S HN -0.069 8.237 8.310 -0.006 0.000 0.482 6 S N 3.253 118.949 115.700 -0.008 0.000 2.699 6 S HA -0.001 4.465 4.470 -0.007 0.000 0.251 6 S C 0.675 175.269 174.600 -0.009 0.000 1.179 6 S CA -0.203 57.992 58.200 -0.008 0.000 1.200 6 S CB -0.684 62.512 63.200 -0.007 0.000 0.848 6 S HN 0.444 8.750 8.310 -0.008 0.000 0.472 7 G N 2.457 111.251 108.800 -0.010 0.000 2.441 7 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.298 7 G HA3 -0.347 3.607 3.960 -0.011 0.000 0.298 7 G C 0.999 175.891 174.900 -0.012 0.000 0.949 7 G CA 0.949 46.042 45.100 -0.011 0.000 1.072 7 G HN -0.309 7.873 8.290 -0.009 0.103 0.512 8 T N -2.688 111.858 114.554 -0.013 0.000 2.684 8 T HA -0.345 3.998 4.350 -0.013 0.000 0.267 8 T C 0.798 175.488 174.700 -0.017 0.000 1.032 8 T CA 1.558 63.649 62.100 -0.015 0.000 1.155 8 T CB 0.264 69.122 68.868 -0.017 0.000 0.857 8 T HN -0.185 8.043 8.240 -0.012 0.005 0.457 9 G N 0.911 109.699 108.800 -0.020 0.000 2.752 9 G HA2 0.121 4.069 3.960 -0.020 0.000 0.298 9 G HA3 0.121 4.062 3.960 -0.032 0.000 0.298 9 G C -1.807 173.078 174.900 -0.024 0.000 1.434 9 G CA 0.066 45.151 45.100 -0.024 0.000 1.004 9 G HN -0.705 7.564 8.290 -0.019 0.009 0.560 10 E N 0.556 120.744 120.200 -0.021 0.000 2.490 10 E HA 0.153 4.492 4.350 -0.017 0.000 0.209 10 E C -0.452 176.140 176.600 -0.015 0.000 0.971 10 E CA 0.180 56.570 56.400 -0.017 0.000 0.988 10 E CB 0.541 30.233 29.700 -0.015 0.000 1.029 10 E HN 0.377 8.726 8.360 -0.018 0.000 0.496 11 K N -0.679 119.710 120.400 -0.019 0.000 2.527 11 K HA 0.326 4.641 4.320 -0.009 0.000 0.260 11 K C -2.035 174.518 176.600 -0.078 0.000 0.937 11 K CA -2.318 53.962 56.287 -0.012 0.000 0.826 11 K CB 1.340 33.865 32.500 0.042 0.000 1.359 11 K HN -0.520 7.717 8.250 -0.023 0.000 0.434 12 P HA -0.025 4.178 4.420 -0.362 0.000 0.230 12 P C -1.032 175.829 177.300 -0.732 0.000 1.158 12 P CA 0.844 63.640 63.100 -0.507 0.000 0.769 12 P CB 0.537 31.809 31.700 -0.712 0.000 0.807 13 Y N -2.458 117.879 120.300 0.061 0.000 2.331 13 Y HA 0.211 4.809 4.550 0.081 0.000 0.326 13 Y C -2.143 173.845 175.900 0.147 0.000 1.020 13 Y CA -1.324 56.843 58.100 0.111 0.000 1.136 13 Y CB 2.025 40.583 38.460 0.163 0.000 1.157 13 Y HN -0.302 7.925 8.280 0.021 0.065 0.444 14 E N 3.478 123.825 120.200 0.246 0.000 2.278 14 E HA 0.476 5.177 4.350 0.200 -0.231 0.272 14 E C -1.490 175.226 176.600 0.192 0.000 0.890 14 E CA -2.071 54.438 56.400 0.183 0.000 0.770 14 E CB 2.975 32.725 29.700 0.084 0.000 1.212 14 E HN -0.067 8.422 8.360 0.215 0.000 0.415 15 C N 6.916 126.349 119.300 0.221 0.000 2.633 15 C HA 0.013 4.625 4.460 0.253 0.000 0.415 15 C C 0.493 175.562 174.990 0.131 0.000 1.393 15 C CA 0.564 59.721 59.018 0.232 0.000 1.700 15 C CB 0.822 28.758 27.740 0.328 0.000 2.541 15 C HN 0.294 8.654 8.230 0.217 0.000 0.603 16 D N 6.293 126.755 120.400 0.103 0.000 2.344 16 D HA 0.005 4.669 4.640 0.040 0.000 0.242 16 D C -1.095 175.202 176.300 -0.006 0.000 1.159 16 D CA 1.610 55.637 54.000 0.045 0.000 0.859 16 D CB -0.136 40.689 40.800 0.042 0.000 0.925 16 D HN 0.520 8.967 8.370 0.129 0.000 0.510 17 V N -2.692 117.201 119.914 -0.035 0.000 3.102 17 V HA 0.189 4.222 4.120 -0.144 0.000 0.225 17 V C 0.461 176.487 176.094 -0.114 0.000 1.301 17 V CA 1.105 63.296 62.300 -0.181 0.000 1.308 17 V CB 0.908 32.370 31.823 -0.602 0.000 1.129 17 V HN -0.201 7.883 8.190 0.035 0.127 0.502 18 C N -4.139 115.158 119.300 -0.005 0.000 3.183 18 C HA 0.426 4.903 4.460 0.029 0.000 0.285 18 C C -0.248 174.773 174.990 0.052 0.000 1.313 18 C CA -1.532 57.526 59.018 0.067 0.000 1.711 18 C CB 0.720 28.586 27.740 0.209 0.000 2.135 18 C HN -0.123 8.148 8.230 0.069 0.000 0.651 19 R N -1.749 118.780 120.500 0.048 0.000 3.332 19 R HA -0.427 4.109 4.340 0.038 -0.173 0.263 19 R C -0.882 175.412 176.300 -0.010 0.000 1.053 19 R CA 0.593 56.708 56.100 0.025 0.000 0.705 19 R CB -2.973 27.332 30.300 0.008 0.000 1.166 19 R HN -0.189 8.062 8.270 0.059 0.054 0.427 20 K N -1.958 118.427 120.400 -0.025 0.000 2.098 20 K HA 0.033 4.235 4.320 -0.197 0.000 0.244 20 K C -1.302 175.150 176.600 -0.247 0.000 1.014 20 K CA -0.741 55.422 56.287 -0.208 0.000 0.917 20 K CB 2.303 34.561 32.500 -0.402 0.000 1.072 20 K HN -0.051 8.229 8.250 0.050 0.000 0.477 21 A N -0.145 122.389 122.820 -0.477 0.000 2.359 21 A HA 0.633 5.071 4.320 -0.087 -0.170 0.303 21 A C -0.880 176.377 177.584 -0.544 0.000 1.066 21 A CA -1.190 50.662 52.037 -0.308 0.000 0.730 21 A CB 2.092 21.001 19.000 -0.152 0.000 1.211 21 A HN 0.195 7.983 8.150 -0.602 0.000 0.439 22 F N 2.349 122.332 119.950 0.055 0.000 2.598 22 F HA 0.366 4.908 4.527 0.025 0.000 0.327 22 F C 0.153 176.028 175.800 0.124 0.000 1.057 22 F CA -1.519 56.513 58.000 0.052 0.000 0.957 22 F CB 3.341 42.342 39.000 0.003 0.000 1.278 22 F HN -0.301 8.161 8.300 0.270 0.000 0.484 23 S N -0.257 115.624 115.700 0.300 0.000 2.387 23 S HA -0.120 4.497 4.470 0.246 0.000 0.221 23 S C -0.802 173.963 174.600 0.276 0.000 1.041 23 S CA 1.141 59.490 58.200 0.249 0.000 0.959 23 S CB 0.431 63.733 63.200 0.171 0.000 0.843 23 S HN 0.148 8.645 8.310 0.313 0.000 0.488 24 H N 1.001 120.099 119.070 0.046 0.000 2.496 24 H HA 0.107 4.639 4.556 -0.041 0.000 0.342 24 H C 0.562 175.577 175.328 -0.521 0.000 1.170 24 H CA -0.786 55.190 56.048 -0.120 0.000 1.274 24 H CB 2.332 32.047 29.762 -0.078 0.000 1.538 24 H HN -0.491 7.935 8.280 0.243 0.000 0.542 25 H N 4.422 122.525 119.070 -1.612 0.000 2.270 25 H HA -0.286 2.563 4.556 -2.845 0.000 0.299 25 H C 1.190 175.882 175.328 -1.059 0.000 1.077 25 H CA 3.044 58.034 56.048 -1.763 0.000 1.294 25 H CB 0.431 29.608 29.762 -0.975 0.000 1.371 25 H HN 0.540 8.111 8.280 -1.180 0.000 0.491 26 A N -0.957 121.137 122.820 -1.211 0.000 1.903 26 A HA -0.359 3.559 4.320 -0.670 0.000 0.219 26 A C 1.952 179.254 177.584 -0.470 0.000 1.191 26 A CA 3.250 54.900 52.037 -0.645 0.000 0.638 26 A CB -1.002 17.868 19.000 -0.218 0.000 0.823 26 A HN -0.428 6.531 8.150 -1.984 0.000 0.451 27 S N -1.468 114.003 115.700 -0.382 0.000 2.428 27 S HA -0.336 3.975 4.470 -0.266 0.000 0.240 27 S C 2.128 176.210 174.600 -0.864 0.000 1.036 27 S CA 3.683 61.635 58.200 -0.412 0.000 1.009 27 S CB -0.398 62.688 63.200 -0.189 0.000 0.803 27 S HN 0.077 8.198 8.310 -0.314 0.000 0.486 28 L N 1.744 122.500 121.223 -0.778 0.000 2.049 28 L HA -0.086 3.547 4.340 -1.179 0.000 0.203 28 L C 0.915 177.579 176.870 -0.344 0.000 1.074 28 L CA 3.031 57.474 54.840 -0.662 0.000 0.749 28 L CB -0.018 41.911 42.059 -0.216 0.000 0.907 28 L HN 0.209 7.881 8.230 -0.651 0.167 0.439 29 T N -1.334 113.023 114.554 -0.329 0.000 2.897 29 T HA -0.407 3.864 4.350 -0.133 0.000 0.271 29 T C 1.739 176.327 174.700 -0.187 0.000 1.084 29 T CA 3.765 65.728 62.100 -0.228 0.000 1.123 29 T CB -0.227 68.459 68.868 -0.303 0.000 0.865 29 T HN -0.638 7.334 8.240 -0.448 0.000 0.496 30 Q N -1.468 118.194 119.800 -0.230 0.000 2.089 30 Q HA -0.110 4.146 4.340 -0.139 0.000 0.195 30 Q C 2.196 178.109 176.000 -0.144 0.000 0.963 30 Q CA 2.243 57.945 55.803 -0.169 0.000 0.834 30 Q CB 0.182 28.824 28.738 -0.159 0.000 0.906 30 Q HN -0.097 7.940 8.270 -0.313 0.046 0.452 31 H N 2.102 120.997 119.070 -0.292 0.000 2.319 31 H HA -0.336 4.138 4.556 -0.138 0.000 0.299 31 H C 2.065 177.308 175.328 -0.141 0.000 1.092 31 H CA 3.558 59.486 56.048 -0.201 0.000 1.302 31 H CB 0.073 29.691 29.762 -0.240 0.000 1.373 31 H HN -0.508 7.617 8.280 -0.259 0.000 0.497 32 Q N -2.120 117.640 119.800 -0.067 0.000 2.268 32 Q HA -0.475 3.991 4.340 0.209 0.000 0.213 32 Q C 2.757 178.652 176.000 -0.175 0.000 0.995 32 Q CA 3.156 58.956 55.803 -0.004 0.000 0.901 32 Q CB -0.479 28.299 28.738 0.066 0.000 0.921 32 Q HN -0.035 8.254 8.270 0.032 0.000 0.421 33 R N -1.912 118.462 120.500 -0.211 0.000 2.112 33 R HA -0.389 3.883 4.340 -0.113 0.000 0.242 33 R C 1.936 178.078 176.300 -0.263 0.000 1.137 33 R CA 3.069 59.059 56.100 -0.183 0.000 0.944 33 R CB -0.108 30.100 30.300 -0.153 0.000 0.857 33 R HN -0.544 7.456 8.270 -0.189 0.157 0.435 34 V N -7.771 111.867 119.914 -0.459 0.000 2.495 34 V HA -0.370 3.570 4.120 -0.299 0.000 0.260 34 V C 0.374 176.204 176.094 -0.440 0.000 1.097 34 V CA 2.236 64.232 62.300 -0.506 0.000 1.105 34 V CB -0.113 31.265 31.823 -0.743 0.000 0.678 34 V HN -0.329 7.553 8.190 -0.514 0.000 0.469 35 H N -1.244 117.745 119.070 -0.135 0.000 2.458 35 H HA 0.295 4.822 4.556 -0.048 0.000 0.330 35 H C -0.301 174.999 175.328 -0.046 0.000 1.111 35 H CA -1.097 54.912 56.048 -0.066 0.000 1.245 35 H CB 1.308 31.047 29.762 -0.039 0.000 1.456 35 H HN -0.213 7.575 8.280 -0.513 0.184 0.488 36 S N 3.477 119.232 115.700 0.091 0.000 2.348 36 S HA -0.258 4.223 4.470 0.018 0.000 0.221 36 S C 0.404 175.030 174.600 0.042 0.000 1.033 36 S CA 2.136 60.361 58.200 0.042 0.000 1.010 36 S CB 0.437 63.656 63.200 0.031 0.000 0.891 36 S HN 0.419 8.795 8.310 0.110 0.000 0.442 37 G N -0.460 108.372 108.800 0.052 0.000 2.819 37 G HA2 -0.248 3.731 3.960 0.032 0.000 0.682 37 G HA3 -0.248 3.736 3.960 0.041 0.000 0.682 37 G C -1.260 173.653 174.900 0.021 0.000 1.481 37 G CA -0.386 44.736 45.100 0.037 0.000 0.904 37 G HN -0.310 8.017 8.290 0.061 0.000 0.563 38 E N 1.834 122.043 120.200 0.016 0.000 2.026 38 E HA 0.113 4.469 4.350 0.010 0.000 0.253 38 E C -0.687 175.918 176.600 0.009 0.000 1.056 38 E CA -0.121 56.286 56.400 0.011 0.000 0.927 38 E CB -0.577 29.128 29.700 0.008 0.000 1.172 38 E HN 0.162 8.532 8.360 0.016 0.000 0.445 39 K N 2.210 122.615 120.400 0.008 0.000 2.464 39 K HA 0.416 4.739 4.320 0.006 0.000 0.253 39 K C -2.084 174.518 176.600 0.003 0.000 0.933 39 K CA -2.377 53.913 56.287 0.005 0.000 0.801 39 K CB 1.182 33.685 32.500 0.005 0.000 1.271 39 K HN -0.317 7.938 8.250 0.008 0.000 0.430 40 P HA 0.109 4.530 4.420 0.001 0.000 0.273 40 P C -0.948 176.352 177.300 -0.001 0.000 1.250 40 P CA -0.450 62.651 63.100 0.000 0.000 0.793 40 P CB 0.659 32.359 31.700 0.001 0.000 1.011 41 S N -1.141 114.558 115.700 -0.002 0.000 2.516 41 S HA -0.055 4.412 4.470 -0.004 0.000 0.282 41 S C 0.762 175.360 174.600 -0.004 0.000 1.286 41 S CA 0.220 58.418 58.200 -0.004 0.000 1.066 41 S CB 0.161 63.359 63.200 -0.003 0.000 0.884 41 S HN 0.039 8.348 8.310 -0.001 0.000 0.491 42 G N 4.359 113.156 108.800 -0.006 0.000 2.753 42 G HA2 0.387 4.344 3.960 -0.005 0.000 0.285 42 G HA3 0.387 4.343 3.960 -0.008 0.000 0.285 42 G C -2.482 172.413 174.900 -0.007 0.000 1.344 42 G CA -1.445 43.651 45.100 -0.007 0.000 1.050 42 G HN 0.057 8.343 8.290 -0.007 0.000 0.532 43 P HA 0.052 4.468 4.420 -0.007 0.000 0.267 43 P C -0.518 176.776 177.300 -0.009 0.000 1.328 43 P CA -0.160 62.935 63.100 -0.008 0.000 0.990 43 P CB -0.350 31.346 31.700 -0.007 0.000 1.168 44 S N 4.794 120.489 115.700 -0.009 0.000 2.559 44 S HA -0.145 4.318 4.470 -0.012 0.000 0.282 44 S C 0.029 174.623 174.600 -0.011 0.000 1.336 44 S CA 0.471 58.664 58.200 -0.010 0.000 1.037 44 S CB 0.668 63.862 63.200 -0.009 0.000 0.853 44 S HN -0.080 8.225 8.310 -0.008 0.000 0.523 45 S N 1.744 117.437 115.700 -0.012 0.000 2.617 45 S HA 0.038 4.501 4.470 -0.012 0.000 0.269 45 S C 0.181 174.775 174.600 -0.010 0.000 1.292 45 S CA 0.683 58.876 58.200 -0.012 0.000 1.010 45 S CB 0.381 63.572 63.200 -0.015 0.000 0.944 45 S HN 0.157 8.460 8.310 -0.013 0.000 0.536 46 G N 0.000 108.794 108.800 -0.010 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 46 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 46 G HN 0.000 8.284 8.290 -0.010 0.000 0.925