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 1aq5_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSHMEEDPCE CKSIVKFQTK VEELINTLQQ KLEAVAKRIE ALENKII 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 3.989 3.960 0.048 0.000 0.244 1 G C 0.000 174.946 174.900 0.076 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 S N -0.008 115.746 115.700 0.090 0.000 2.548 2 S HA 0.328 4.880 4.470 0.137 0.000 0.286 2 S C -0.570 174.158 174.600 0.213 0.000 1.098 2 S CA -0.582 57.695 58.200 0.128 0.000 0.930 2 S CB 1.974 65.208 63.200 0.057 0.000 1.070 2 S HN -0.048 8.303 8.310 0.068 0.000 0.480 3 H N 1.777 120.847 119.070 0.000 0.000 2.871 3 H HA 0.081 4.637 4.556 -0.000 0.000 0.377 3 H C -0.782 174.546 175.328 -0.002 0.000 1.307 3 H CA 0.387 56.435 56.048 -0.000 0.000 1.449 3 H CB 0.598 30.360 29.762 0.000 0.000 1.452 3 H HN 0.286 8.764 8.280 0.331 0.000 0.619 4 M N 0.303 119.966 119.600 0.106 0.000 3.189 4 M HA 0.169 4.682 4.480 0.056 0.000 0.365 4 M C -1.303 175.022 176.300 0.043 0.000 1.447 4 M CA 0.414 55.747 55.300 0.055 0.000 0.739 4 M CB 0.268 32.882 32.600 0.023 0.000 1.411 4 M HN 0.285 8.618 8.290 0.071 0.000 0.494 5 E N -1.262 118.975 120.200 0.063 0.000 2.586 5 E HA 0.021 4.388 4.350 0.029 0.000 0.225 5 E C -0.208 176.420 176.600 0.047 0.000 1.064 5 E CA 0.538 56.964 56.400 0.043 0.000 1.695 5 E CB 1.151 30.873 29.700 0.036 0.000 2.917 5 E HN 0.041 8.460 8.360 0.098 0.000 1.096 6 E N 0.032 120.274 120.200 0.071 0.000 2.816 6 E HA -0.057 4.316 4.350 0.038 0.000 0.260 6 E C -1.050 175.564 176.600 0.024 0.000 1.414 6 E CA 0.324 56.753 56.400 0.047 0.000 1.074 6 E CB 0.782 30.516 29.700 0.057 0.000 1.123 6 E HN -0.082 8.345 8.360 0.111 0.000 0.664 7 D N 0.085 120.491 120.400 0.009 0.000 3.845 7 D HA -0.143 4.496 4.640 -0.002 0.000 0.227 7 D C -1.435 174.868 176.300 0.005 0.000 1.092 7 D CA -0.395 53.606 54.000 0.001 0.000 1.148 7 D CB 0.323 41.119 40.800 -0.006 0.000 0.803 7 D HN -0.093 8.281 8.370 0.007 0.000 0.395 8 P HA -0.033 4.390 4.420 0.005 0.000 0.211 8 P C -0.517 176.783 177.300 0.000 0.000 1.191 8 P CA 1.007 64.110 63.100 0.004 0.000 0.909 8 P CB 0.496 32.199 31.700 0.004 0.000 0.770 9 C N -2.059 117.241 119.300 -0.000 0.000 2.778 9 C HA 0.224 4.681 4.460 -0.006 0.000 0.252 9 C C -1.629 173.359 174.990 -0.003 0.000 1.693 9 C CA -0.964 58.052 59.018 -0.003 0.000 1.724 9 C CB -0.991 26.748 27.740 -0.002 0.000 3.153 9 C HN -0.332 7.899 8.230 0.001 0.000 0.493 10 E N -3.067 117.131 120.200 -0.003 0.000 2.328 10 E HA -0.392 4.173 4.350 -0.001 -0.216 0.233 10 E C 0.240 176.844 176.600 0.007 0.000 1.219 10 E CA 0.975 57.374 56.400 -0.000 0.000 0.717 10 E CB -2.066 27.630 29.700 -0.007 0.000 1.210 10 E HN 0.282 8.715 8.360 -0.003 -0.075 0.381 11 C N -3.531 115.773 119.300 0.007 0.000 2.397 11 C HA -0.298 4.169 4.460 0.010 0.000 0.282 11 C C 1.115 176.114 174.990 0.015 0.000 1.252 11 C CA 2.072 61.096 59.018 0.010 0.000 1.811 11 C CB -0.952 26.792 27.740 0.007 0.000 2.027 11 C HN 0.465 8.690 8.230 0.004 0.008 0.503 12 K N -4.868 115.541 120.400 0.015 0.000 2.440 12 K HA 0.034 4.368 4.320 0.024 0.000 0.207 12 K C 0.938 177.557 176.600 0.032 0.000 1.112 12 K CA 0.735 57.035 56.287 0.021 0.000 1.036 12 K CB 1.046 33.553 32.500 0.012 0.000 0.935 12 K HN -0.032 8.187 8.250 0.011 0.038 0.564 13 S N 1.756 117.474 115.700 0.029 0.000 2.446 13 S HA -0.155 4.342 4.470 0.046 0.000 0.225 13 S C 1.494 176.139 174.600 0.075 0.000 1.016 13 S CA 3.854 62.078 58.200 0.040 0.000 0.943 13 S CB 0.045 63.253 63.200 0.014 0.000 0.786 13 S HN -0.067 8.112 8.310 0.019 0.143 0.508 14 I N 1.187 121.794 120.570 0.062 0.000 2.480 14 I HA -0.273 3.943 4.170 0.077 0.000 0.251 14 I C 1.010 177.231 176.117 0.173 0.000 1.124 14 I CA 4.000 65.357 61.300 0.094 0.000 1.444 14 I CB 0.431 38.456 38.000 0.042 0.000 1.098 14 I HN -0.209 8.026 8.210 0.041 0.000 0.428 15 V N -2.063 117.915 119.914 0.107 0.000 3.129 15 V HA -0.339 3.838 4.120 0.095 0.000 0.259 15 V C 1.064 177.202 176.094 0.074 0.000 1.116 15 V CA 3.051 65.402 62.300 0.085 0.000 1.127 15 V CB -1.026 30.825 31.823 0.047 0.000 0.742 15 V HN -0.060 8.175 8.190 0.074 0.000 0.474 16 K N 1.442 121.896 120.400 0.089 0.000 2.062 16 K HA -0.224 4.115 4.320 0.032 0.000 0.205 16 K C 1.381 178.033 176.600 0.087 0.000 1.051 16 K CA 2.868 59.195 56.287 0.067 0.000 0.941 16 K CB -0.516 32.023 32.500 0.065 0.000 0.719 16 K HN -0.426 7.659 8.250 0.097 0.224 0.440 17 F N 0.307 120.253 119.950 -0.006 0.000 2.259 17 F HA -0.239 4.285 4.527 -0.005 0.000 0.298 17 F C 1.378 177.176 175.800 -0.004 0.000 1.088 17 F CA 2.738 60.735 58.000 -0.005 0.000 1.358 17 F CB 0.187 39.184 39.000 -0.005 0.000 1.040 17 F HN -0.627 7.856 8.300 0.305 0.000 0.505 18 Q N -0.636 119.122 119.800 -0.071 0.000 2.061 18 Q HA -0.422 3.734 4.340 -0.307 0.000 0.204 18 Q C 2.252 178.109 176.000 -0.239 0.000 0.984 18 Q CA 3.343 59.035 55.803 -0.184 0.000 0.846 18 Q CB -0.278 28.474 28.738 0.023 0.000 0.902 18 Q HN -0.455 7.817 8.270 0.195 0.115 0.421 19 T N -0.292 114.176 114.554 -0.142 0.000 2.803 19 T HA -0.300 4.196 4.350 -0.095 -0.203 0.269 19 T C 1.621 176.222 174.700 -0.165 0.000 1.052 19 T CA 4.271 66.300 62.100 -0.117 0.000 1.136 19 T CB -0.495 68.335 68.868 -0.065 0.000 0.864 19 T HN -0.561 7.630 8.240 -0.082 0.000 0.467 20 K N -0.438 119.817 120.400 -0.241 0.000 2.148 20 K HA -0.142 4.088 4.320 -0.150 0.000 0.204 20 K C 2.149 178.572 176.600 -0.295 0.000 1.050 20 K CA 2.702 58.843 56.287 -0.243 0.000 0.942 20 K CB -0.734 31.606 32.500 -0.266 0.000 0.724 20 K HN -0.678 7.281 8.250 -0.269 0.129 0.446 21 V N -0.268 119.381 119.914 -0.442 0.000 2.871 21 V HA -0.295 3.657 4.120 -0.279 0.000 0.256 21 V C 2.017 178.002 176.094 -0.182 0.000 1.082 21 V CA 2.703 64.800 62.300 -0.338 0.000 1.105 21 V CB -0.136 31.415 31.823 -0.453 0.000 0.713 21 V HN -0.296 7.413 8.190 -0.570 0.139 0.473 22 E N 0.921 121.024 120.200 -0.161 0.000 2.046 22 E HA -0.295 4.007 4.350 -0.080 0.000 0.190 22 E C 2.450 179.004 176.600 -0.076 0.000 0.982 22 E CA 3.900 60.243 56.400 -0.096 0.000 0.800 22 E CB -0.183 29.468 29.700 -0.082 0.000 0.756 22 E HN -0.181 7.884 8.360 -0.195 0.178 0.449 23 E N -0.921 119.230 120.200 -0.081 0.000 2.112 23 E HA -0.222 4.100 4.350 -0.047 0.000 0.190 23 E C 2.552 179.117 176.600 -0.057 0.000 0.979 23 E CA 2.468 58.833 56.400 -0.059 0.000 0.814 23 E CB 0.096 29.762 29.700 -0.056 0.000 0.762 23 E HN -0.514 7.786 8.360 -0.099 0.000 0.460 24 L N 0.094 121.272 121.223 -0.074 0.000 2.017 24 L HA -0.261 4.052 4.340 -0.046 0.000 0.208 24 L C 1.736 178.578 176.870 -0.047 0.000 1.073 24 L CA 2.976 57.780 54.840 -0.060 0.000 0.745 24 L CB -0.058 41.954 42.059 -0.079 0.000 0.894 24 L HN -0.218 7.953 8.230 -0.099 0.000 0.432 25 I N -1.615 118.922 120.570 -0.055 0.000 2.208 25 I HA -0.648 3.504 4.170 -0.030 0.000 0.245 25 I C 1.172 177.272 176.117 -0.029 0.000 1.097 25 I CA 4.002 65.280 61.300 -0.038 0.000 1.363 25 I CB -0.252 37.722 38.000 -0.042 0.000 1.051 25 I HN -0.318 7.738 8.210 -0.075 0.109 0.413 26 N N -0.699 117.982 118.700 -0.032 0.000 2.104 26 N HA -0.347 4.381 4.740 -0.021 0.000 0.190 26 N C 1.921 177.419 175.510 -0.021 0.000 1.024 26 N CA 3.449 56.484 53.050 -0.025 0.000 0.853 26 N CB 0.076 38.547 38.487 -0.027 0.000 1.008 26 N HN -0.593 7.758 8.380 -0.041 0.005 0.424 27 T N 2.531 117.071 114.554 -0.023 0.000 2.833 27 T HA -0.244 4.097 4.350 -0.016 0.000 0.269 27 T C 1.793 176.485 174.700 -0.014 0.000 1.054 27 T CA 4.534 66.623 62.100 -0.018 0.000 1.135 27 T CB -0.346 68.511 68.868 -0.020 0.000 0.869 27 T HN -0.317 7.821 8.240 -0.028 0.085 0.466 28 L N 0.895 122.109 121.223 -0.015 0.000 2.056 28 L HA -0.331 4.004 4.340 -0.009 0.000 0.207 28 L C 1.630 178.494 176.870 -0.009 0.000 1.078 28 L CA 3.742 58.575 54.840 -0.011 0.000 0.749 28 L CB -0.249 41.804 42.059 -0.011 0.000 0.901 28 L HN -0.396 7.693 8.230 -0.019 0.129 0.433 29 Q N -2.280 117.514 119.800 -0.010 0.000 2.437 29 Q HA -0.343 3.993 4.340 -0.007 0.000 0.210 29 Q C 2.661 178.656 176.000 -0.008 0.000 0.972 29 Q CA 2.840 58.638 55.803 -0.009 0.000 0.903 29 Q CB -0.256 28.476 28.738 -0.010 0.000 0.967 29 Q HN -0.302 7.960 8.270 -0.013 0.000 0.486 30 Q N 0.089 119.884 119.800 -0.009 0.000 2.061 30 Q HA -0.199 4.137 4.340 -0.008 0.000 0.195 30 Q C 2.245 178.242 176.000 -0.007 0.000 0.967 30 Q CA 3.271 59.069 55.803 -0.008 0.000 0.829 30 Q CB 0.057 28.789 28.738 -0.010 0.000 0.900 30 Q HN -0.327 7.820 8.270 -0.011 0.117 0.450 31 K N -0.681 119.715 120.400 -0.006 0.000 2.362 31 K HA -0.248 4.069 4.320 -0.005 0.000 0.200 31 K C 2.727 179.325 176.600 -0.004 0.000 1.046 31 K CA 2.921 59.205 56.287 -0.005 0.000 0.952 31 K CB -0.192 32.305 32.500 -0.005 0.000 0.753 31 K HN -0.375 7.870 8.250 -0.007 0.000 0.466 32 L N -0.372 120.848 121.223 -0.004 0.000 2.102 32 L HA -0.211 4.127 4.340 -0.003 0.000 0.202 32 L C 0.944 177.812 176.870 -0.003 0.000 1.076 32 L CA 3.055 57.892 54.840 -0.003 0.000 0.761 32 L CB 0.054 42.111 42.059 -0.004 0.000 0.921 32 L HN -0.364 7.788 8.230 -0.005 0.075 0.444 33 E N -0.718 119.480 120.200 -0.004 0.000 2.338 33 E HA -0.302 4.046 4.350 -0.003 0.000 0.197 33 E C 1.997 178.595 176.600 -0.003 0.000 1.007 33 E CA 2.761 59.159 56.400 -0.004 0.000 0.849 33 E CB -0.152 29.545 29.700 -0.004 0.000 0.774 33 E HN -0.315 8.042 8.360 -0.005 0.000 0.506 34 A N -0.679 122.139 122.820 -0.003 0.000 1.943 34 A HA 0.012 4.330 4.320 -0.003 0.000 0.213 34 A C 1.716 179.298 177.584 -0.002 0.000 1.181 34 A CA 2.582 54.617 52.037 -0.003 0.000 0.653 34 A CB -0.304 18.694 19.000 -0.003 0.000 0.833 34 A HN -0.417 7.576 8.150 -0.004 0.155 0.451 35 V N -0.020 119.893 119.914 -0.002 0.000 2.407 35 V HA -0.434 3.685 4.120 -0.002 0.000 0.248 35 V C 1.728 177.821 176.094 -0.002 0.000 1.055 35 V CA 3.206 65.505 62.300 -0.002 0.000 1.049 35 V CB -0.650 31.172 31.823 -0.002 0.000 0.662 35 V HN -0.379 7.717 8.190 -0.003 0.093 0.455 36 A N -1.892 120.927 122.820 -0.002 0.000 2.015 36 A HA -0.277 4.042 4.320 -0.001 0.000 0.219 36 A C 1.747 179.331 177.584 -0.002 0.000 1.163 36 A CA 3.201 55.237 52.037 -0.002 0.000 0.646 36 A CB -0.686 18.313 19.000 -0.002 0.000 0.806 36 A HN -0.158 7.982 8.150 -0.002 0.008 0.448 37 K N -2.068 118.331 120.400 -0.002 0.000 2.217 37 K HA -0.176 4.348 4.320 -0.002 -0.205 0.202 37 K C 2.465 179.065 176.600 -0.002 0.000 1.051 37 K CA 2.861 59.147 56.287 -0.002 0.000 0.952 37 K CB -0.020 32.478 32.500 -0.002 0.000 0.736 37 K HN -0.488 7.624 8.250 -0.002 0.137 0.453 38 R N -0.986 119.513 120.500 -0.001 0.000 2.127 38 R HA -0.184 4.155 4.340 -0.001 0.000 0.217 38 R C 2.250 178.550 176.300 -0.001 0.000 1.074 38 R CA 2.669 58.768 56.100 -0.001 0.000 0.991 38 R CB -0.105 30.194 30.300 -0.001 0.000 0.895 38 R HN -0.376 7.753 8.270 -0.002 0.140 0.450 39 I N 0.161 120.730 120.570 -0.001 0.000 2.179 39 I HA -0.436 3.734 4.170 -0.001 0.000 0.242 39 I C 1.881 177.998 176.117 -0.001 0.000 1.088 39 I CA 3.277 64.577 61.300 -0.001 0.000 1.357 39 I CB -0.677 37.323 38.000 -0.001 0.000 1.051 39 I HN 0.095 8.218 8.210 -0.001 0.087 0.409 40 E N -0.490 119.710 120.200 -0.001 0.000 2.153 40 E HA -0.356 3.994 4.350 -0.001 0.000 0.194 40 E C 2.068 178.668 176.600 -0.001 0.000 0.988 40 E CA 3.005 59.405 56.400 -0.001 0.000 0.811 40 E CB -0.928 28.771 29.700 -0.001 0.000 0.746 40 E HN -0.282 8.077 8.360 -0.001 0.000 0.466 41 A N -0.883 121.936 122.820 -0.001 0.000 1.940 41 A HA -0.186 4.302 4.320 -0.001 -0.169 0.219 41 A C 1.555 179.138 177.584 -0.001 0.000 1.176 41 A CA 2.680 54.717 52.037 -0.001 0.000 0.631 41 A CB -0.452 18.548 19.000 -0.001 0.000 0.814 41 A HN -0.538 7.494 8.150 -0.001 0.117 0.446 42 L N -3.816 117.406 121.223 -0.001 0.000 2.240 42 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 42 L C 2.193 179.063 176.870 -0.000 0.000 1.106 42 L CA 1.403 56.243 54.840 -0.001 0.000 0.793 42 L CB -1.114 40.944 42.059 -0.000 0.000 0.927 42 L HN -0.652 7.466 8.230 -0.001 0.112 0.446 43 E N -0.504 119.696 120.200 -0.001 0.000 2.338 43 E HA -0.353 3.997 4.350 -0.000 0.000 0.197 43 E C 2.658 179.258 176.600 -0.001 0.000 1.007 43 E CA 2.968 59.368 56.400 -0.000 0.000 0.849 43 E CB -0.860 28.839 29.700 -0.001 0.000 0.774 43 E HN 0.010 8.229 8.360 -0.001 0.141 0.506 44 N N 0.079 118.779 118.700 -0.001 0.000 2.396 44 N HA -0.165 4.574 4.740 -0.001 0.000 0.180 44 N C 0.938 176.447 175.510 -0.000 0.000 1.028 44 N CA 2.596 55.646 53.050 -0.001 0.000 0.893 44 N CB 0.025 38.511 38.487 -0.001 0.000 0.967 44 N HN -0.286 7.921 8.380 -0.001 0.172 0.440 45 K N -3.051 117.349 120.400 -0.000 0.000 2.380 45 K HA 0.064 4.384 4.320 -0.000 0.000 0.198 45 K C -0.094 176.505 176.600 -0.000 0.000 1.070 45 K CA 0.504 56.790 56.287 -0.000 0.000 1.040 45 K CB 0.431 32.931 32.500 -0.000 0.000 0.903 45 K HN -0.576 7.524 8.250 -0.000 0.149 0.549 46 I N -2.053 118.517 120.570 -0.000 0.000 3.854 46 I HA 0.010 4.180 4.170 -0.000 0.000 0.312 46 I C 0.789 176.906 176.117 -0.000 0.000 1.273 46 I CA -1.179 60.121 61.300 -0.000 0.000 1.298 46 I CB 0.490 38.489 38.000 -0.000 0.000 1.071 46 I HN -0.283 7.815 8.210 -0.000 0.112 0.428 47 I N 0.000 120.570 120.570 -0.000 0.000 0.000 47 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 47 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 47 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 47 I HN 0.000 8.117 8.210 -0.000 0.092 0.000