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 2xkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVIDTSAVES AITDGQGDMK AIGGYIVGAL VILAVAGLIY SMLRKA 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 V N 0.651 120.566 119.914 0.001 0.000 2.934 2 V HA 0.356 4.476 4.120 0.001 0.000 0.256 2 V C -1.706 174.389 176.094 0.001 0.000 1.791 2 V CA -0.916 61.385 62.300 0.001 0.000 0.927 2 V CB 1.917 33.741 31.823 0.001 0.000 1.354 2 V HN 0.616 8.806 8.190 0.001 0.000 0.455 3 I N 3.353 123.923 120.570 0.001 0.000 3.322 3 I HA 0.272 4.443 4.170 0.001 0.000 0.313 3 I C -1.820 174.298 176.117 0.001 0.000 1.129 3 I CA -0.908 60.392 61.300 0.001 0.000 0.963 3 I CB 2.270 40.270 38.000 0.001 0.000 1.273 3 I HN 0.012 8.223 8.210 0.001 0.000 0.473 4 D N 1.211 121.612 120.400 0.001 0.000 2.402 4 D HA 0.316 4.957 4.640 0.001 0.000 0.252 4 D C -0.716 175.584 176.300 0.001 0.000 1.294 4 D CA -0.016 53.985 54.000 0.001 0.000 0.948 4 D CB 0.715 41.515 40.800 0.001 0.000 1.202 4 D HN 0.127 8.498 8.370 0.001 0.000 0.561 5 T N 4.278 118.833 114.554 0.001 0.000 3.242 5 T HA 0.236 4.587 4.350 0.001 0.000 0.253 5 T C 0.433 175.134 174.700 0.001 0.000 0.946 5 T CA -0.549 61.551 62.100 0.001 0.000 0.944 5 T CB 0.370 69.238 68.868 0.001 0.000 1.122 5 T HN 0.120 8.360 8.240 0.001 0.000 0.546 6 S N 2.890 118.591 115.700 0.001 0.000 2.427 6 S HA 0.009 4.480 4.470 0.001 0.000 0.224 6 S C 0.891 175.492 174.600 0.002 0.000 1.047 6 S CA 2.572 60.773 58.200 0.001 0.000 0.953 6 S CB 0.094 63.295 63.200 0.001 0.000 0.824 6 S HN -0.032 8.144 8.310 0.001 0.135 0.502 7 A N 1.782 124.603 122.820 0.002 0.000 1.969 7 A HA -0.135 4.186 4.320 0.002 0.000 0.218 7 A C 1.722 179.307 177.584 0.002 0.000 1.169 7 A CA 2.631 54.669 52.037 0.002 0.000 0.635 7 A CB -0.440 18.561 19.000 0.002 0.000 0.810 7 A HN -0.106 8.045 8.150 0.002 0.000 0.445 8 V N -2.343 117.572 119.914 0.002 0.000 2.358 8 V HA -0.547 3.574 4.120 0.003 0.000 0.246 8 V C 1.789 177.884 176.094 0.002 0.000 1.047 8 V CA 4.020 66.322 62.300 0.002 0.000 1.035 8 V CB -0.073 31.751 31.823 0.002 0.000 0.658 8 V HN -0.102 7.977 8.190 0.002 0.112 0.452 9 E N -0.219 119.983 120.200 0.002 0.000 2.077 9 E HA -0.419 3.933 4.350 0.002 0.000 0.193 9 E C 2.311 178.912 176.600 0.002 0.000 0.989 9 E CA 3.594 59.995 56.400 0.002 0.000 0.800 9 E CB -0.403 29.298 29.700 0.002 0.000 0.746 9 E HN -0.466 7.818 8.360 0.002 0.078 0.452 10 S N -0.360 115.341 115.700 0.003 0.000 2.368 10 S HA -0.243 4.229 4.470 0.003 0.000 0.224 10 S C 1.915 176.518 174.600 0.004 0.000 1.029 10 S CA 3.297 61.499 58.200 0.003 0.000 0.988 10 S CB -0.477 62.724 63.200 0.003 0.000 0.838 10 S HN -0.620 7.692 8.310 0.002 0.000 0.462 11 A N 2.757 125.579 122.820 0.004 0.000 1.873 11 A HA -0.087 4.446 4.320 0.005 -0.210 0.215 11 A C 2.204 179.791 177.584 0.005 0.000 1.186 11 A CA 2.521 54.560 52.037 0.004 0.000 0.616 11 A CB -0.404 18.599 19.000 0.004 0.000 0.823 11 A HN -0.255 7.827 8.150 0.003 0.070 0.442 12 I N -2.255 118.317 120.570 0.004 0.000 2.264 12 I HA -0.581 3.592 4.170 0.005 0.000 0.248 12 I C 1.698 177.818 176.117 0.005 0.000 1.111 12 I CA 4.164 65.467 61.300 0.004 0.000 1.382 12 I CB -0.246 37.757 38.000 0.003 0.000 1.060 12 I HN 0.671 8.772 8.210 0.004 0.112 0.418 13 T N 2.260 116.817 114.554 0.004 0.000 2.720 13 T HA -0.422 3.930 4.350 0.004 0.000 0.268 13 T C 1.717 176.421 174.700 0.006 0.000 1.037 13 T CA 5.349 67.451 62.100 0.004 0.000 1.144 13 T CB -0.807 68.063 68.868 0.003 0.000 0.864 13 T HN -0.386 7.842 8.240 0.004 0.014 0.444 14 D N 1.086 121.490 120.400 0.007 0.000 2.123 14 D HA -0.304 4.342 4.640 0.010 0.000 0.196 14 D C 2.094 178.400 176.300 0.011 0.000 0.992 14 D CA 3.178 57.184 54.000 0.009 0.000 0.833 14 D CB -0.925 39.881 40.800 0.009 0.000 0.954 14 D HN -0.684 7.605 8.370 0.006 0.085 0.455 15 G N -0.499 108.307 108.800 0.009 0.000 2.446 15 G HA2 -0.374 3.593 3.960 0.012 0.000 0.217 15 G HA3 -0.374 3.591 3.960 0.009 0.000 0.217 15 G C 1.320 176.226 174.900 0.011 0.000 1.168 15 G CA 1.904 47.011 45.100 0.011 0.000 0.771 15 G HN -0.163 8.061 8.290 0.008 0.070 0.551 16 Q N 2.371 122.176 119.800 0.008 0.000 2.135 16 Q HA -0.390 3.954 4.340 0.007 0.000 0.204 16 Q C 3.153 179.158 176.000 0.008 0.000 0.981 16 Q CA 2.595 58.402 55.803 0.007 0.000 0.856 16 Q CB -0.001 28.739 28.738 0.004 0.000 0.902 16 Q HN 0.329 8.547 8.270 0.007 0.056 0.425 17 G N -0.627 108.179 108.800 0.009 0.000 2.421 17 G HA2 -0.344 3.619 3.960 0.005 0.000 0.216 17 G HA3 -0.344 3.623 3.960 0.012 0.000 0.216 17 G C 1.050 175.961 174.900 0.019 0.000 1.171 17 G CA 1.640 46.746 45.100 0.011 0.000 0.775 17 G HN 0.173 8.272 8.290 0.009 0.197 0.543 18 D N 2.679 123.095 120.400 0.027 0.000 2.144 18 D HA -0.229 4.446 4.640 0.058 0.000 0.199 18 D C 2.300 178.626 176.300 0.044 0.000 0.984 18 D CA 3.056 57.081 54.000 0.042 0.000 0.834 18 D CB -0.481 40.340 40.800 0.036 0.000 0.955 18 D HN -0.321 8.063 8.370 0.022 0.000 0.465 19 M N -1.518 118.099 119.600 0.028 0.000 2.213 19 M HA -0.379 4.120 4.480 0.033 0.000 0.263 19 M C 1.662 177.975 176.300 0.022 0.000 1.062 19 M CA 4.351 59.666 55.300 0.026 0.000 1.105 19 M CB -0.080 32.530 32.600 0.016 0.000 1.385 19 M HN -0.063 8.221 8.290 0.021 0.019 0.417 20 K N -1.402 119.005 120.400 0.012 0.000 2.097 20 K HA -0.299 4.015 4.320 -0.010 0.000 0.206 20 K C 2.166 178.756 176.600 -0.016 0.000 1.049 20 K CA 2.875 59.158 56.287 -0.007 0.000 0.933 20 K CB -1.035 31.455 32.500 -0.017 0.000 0.717 20 K HN -0.616 7.525 8.250 0.013 0.117 0.442 21 A N -0.061 122.773 122.820 0.024 0.000 1.897 21 A HA -0.165 4.088 4.320 -0.111 0.000 0.215 21 A C 2.350 180.056 177.584 0.202 0.000 1.181 21 A CA 2.884 54.965 52.037 0.073 0.000 0.620 21 A CB -0.824 18.300 19.000 0.207 0.000 0.821 21 A HN -0.646 7.419 8.150 0.043 0.111 0.443 22 I N -1.582 119.081 120.570 0.155 0.000 2.179 22 I HA -0.545 3.744 4.170 0.198 0.000 0.242 22 I C 2.161 178.339 176.117 0.101 0.000 1.088 22 I CA 4.431 65.815 61.300 0.141 0.000 1.357 22 I CB -0.276 37.771 38.000 0.079 0.000 1.051 22 I HN 0.681 8.842 8.210 0.107 0.113 0.409 23 G N -1.638 107.193 108.800 0.051 0.000 2.421 23 G HA2 -0.313 3.664 3.960 0.029 0.000 0.216 23 G HA3 -0.313 3.652 3.960 0.010 0.000 0.216 23 G C 1.244 176.147 174.900 0.005 0.000 1.171 23 G CA 2.303 47.418 45.100 0.024 0.000 0.775 23 G HN 0.520 8.719 8.290 0.042 0.116 0.543 24 G N 0.985 109.759 108.800 -0.044 0.000 2.404 24 G HA2 -0.183 3.730 3.960 -0.078 0.000 0.215 24 G HA3 -0.183 3.650 3.960 -0.211 0.000 0.215 24 G C 1.227 176.074 174.900 -0.087 0.000 1.174 24 G CA 1.417 46.448 45.100 -0.115 0.000 0.780 24 G HN 0.082 8.228 8.290 -0.048 0.116 0.537 25 Y N 1.550 121.851 120.300 0.002 0.000 2.224 25 Y HA -0.314 4.237 4.550 0.002 0.000 0.289 25 Y C 2.315 178.217 175.900 0.003 0.000 1.146 25 Y CA 2.993 61.094 58.100 0.002 0.000 1.182 25 Y CB -0.351 38.110 38.460 0.002 0.000 0.983 25 Y HN 0.046 8.191 8.280 -0.030 0.116 0.524 26 I N -1.000 119.659 120.570 0.150 0.000 2.163 26 I HA -0.594 3.624 4.170 0.081 0.000 0.243 26 I C 1.743 177.894 176.117 0.057 0.000 1.085 26 I CA 4.269 65.620 61.300 0.084 0.000 1.347 26 I CB -0.141 37.895 38.000 0.060 0.000 1.044 26 I HN 0.170 8.364 8.210 0.149 0.107 0.408 27 V N -1.476 118.463 119.914 0.042 0.000 2.469 27 V HA -0.456 3.677 4.120 0.023 0.000 0.251 27 V C 1.761 177.873 176.094 0.030 0.000 1.064 27 V CA 4.377 66.692 62.300 0.025 0.000 1.066 27 V CB -0.570 31.257 31.823 0.006 0.000 0.667 27 V HN -0.263 7.950 8.190 0.039 0.000 0.461 28 G N -2.090 106.738 108.800 0.046 0.000 2.440 28 G HA2 -0.312 3.668 3.960 0.032 0.000 0.218 28 G HA3 -0.312 3.695 3.960 0.077 0.000 0.218 28 G C 0.352 175.280 174.900 0.048 0.000 1.154 28 G CA 2.044 47.175 45.100 0.051 0.000 0.767 28 G HN -0.620 7.572 8.290 0.062 0.135 0.552 29 A N 1.766 124.617 122.820 0.052 0.000 1.930 29 A HA -0.127 4.216 4.320 0.037 0.000 0.217 29 A C 2.118 179.720 177.584 0.031 0.000 1.175 29 A CA 2.381 54.441 52.037 0.039 0.000 0.627 29 A CB -0.688 18.335 19.000 0.038 0.000 0.815 29 A HN -0.646 7.538 8.150 0.065 0.005 0.443 30 L N -1.665 119.576 121.223 0.029 0.000 2.083 30 L HA -0.345 4.009 4.340 0.024 0.000 0.209 30 L C 2.070 178.954 176.870 0.023 0.000 1.083 30 L CA 3.443 58.298 54.840 0.024 0.000 0.752 30 L CB -0.381 41.690 42.059 0.021 0.000 0.899 30 L HN -0.554 7.619 8.230 0.032 0.077 0.433 31 V N -0.928 118.999 119.914 0.022 0.000 2.469 31 V HA -0.468 3.662 4.120 0.017 0.000 0.251 31 V C 1.893 178.000 176.094 0.022 0.000 1.064 31 V CA 4.082 66.393 62.300 0.020 0.000 1.066 31 V CB -0.926 30.908 31.823 0.017 0.000 0.667 31 V HN -0.208 7.991 8.190 0.024 0.005 0.461 32 I N -0.685 119.900 120.570 0.025 0.000 2.252 32 I HA -0.490 3.695 4.170 0.025 0.000 0.245 32 I C 1.817 177.952 176.117 0.029 0.000 1.102 32 I CA 3.709 65.024 61.300 0.026 0.000 1.385 32 I CB -0.415 37.600 38.000 0.025 0.000 1.064 32 I HN -0.626 7.474 8.210 0.027 0.126 0.414 33 L N -0.706 120.535 121.223 0.029 0.000 2.017 33 L HA -0.400 3.963 4.340 0.038 0.000 0.208 33 L C 2.392 179.287 176.870 0.040 0.000 1.073 33 L CA 3.331 58.192 54.840 0.035 0.000 0.745 33 L CB -1.388 40.690 42.059 0.031 0.000 0.894 33 L HN -0.424 7.739 8.230 0.027 0.083 0.432 34 A N -0.857 121.981 122.820 0.030 0.000 1.873 34 A HA -0.283 4.052 4.320 0.026 0.000 0.215 34 A C 2.164 179.764 177.584 0.026 0.000 1.186 34 A CA 3.270 55.322 52.037 0.025 0.000 0.616 34 A CB -0.613 18.397 19.000 0.017 0.000 0.823 34 A HN 0.476 8.463 8.150 0.026 0.179 0.442 35 V N -0.701 119.228 119.914 0.026 0.000 2.427 35 V HA -0.527 3.605 4.120 0.019 0.000 0.248 35 V C 1.837 177.953 176.094 0.038 0.000 1.051 35 V CA 4.884 67.199 62.300 0.025 0.000 1.048 35 V CB -0.154 31.681 31.823 0.021 0.000 0.666 35 V HN 0.292 8.386 8.190 0.024 0.111 0.456 36 A N -1.121 121.728 122.820 0.049 0.000 1.933 36 A HA -0.234 4.122 4.320 0.061 0.000 0.218 36 A C 2.093 179.747 177.584 0.116 0.000 1.175 36 A CA 3.359 55.438 52.037 0.070 0.000 0.628 36 A CB -0.982 18.054 19.000 0.059 0.000 0.814 36 A HN 0.038 8.214 8.150 0.043 0.000 0.444 37 G N -1.244 107.623 108.800 0.112 0.000 2.421 37 G HA2 -0.335 3.807 3.960 0.304 0.000 0.216 37 G HA3 -0.335 3.678 3.960 0.089 0.000 0.216 37 G C 1.064 175.975 174.900 0.020 0.000 1.171 37 G CA 1.903 47.082 45.100 0.131 0.000 0.775 37 G HN -0.439 7.891 8.290 0.080 0.007 0.543 38 L N 1.361 122.588 121.223 0.006 0.000 2.079 38 L HA -0.448 3.858 4.340 -0.056 0.000 0.210 38 L C 2.366 179.234 176.870 -0.004 0.000 1.081 38 L CA 2.915 57.743 54.840 -0.021 0.000 0.752 38 L CB -0.325 41.729 42.059 -0.008 0.000 0.896 38 L HN -0.398 7.845 8.230 0.021 0.000 0.433 39 I N -1.316 119.278 120.570 0.039 0.000 2.286 39 I HA -0.524 3.665 4.170 0.032 0.000 0.245 39 I C 1.675 177.853 176.117 0.101 0.000 1.104 39 I CA 3.900 65.234 61.300 0.056 0.000 1.397 39 I CB -0.100 37.935 38.000 0.058 0.000 1.072 39 I HN -0.515 7.629 8.210 0.051 0.096 0.417 40 Y N 1.407 121.708 120.300 0.002 0.000 2.128 40 Y HA -0.520 4.031 4.550 0.002 0.000 0.284 40 Y C 1.699 177.600 175.900 0.002 0.000 1.154 40 Y CA 2.089 60.190 58.100 0.002 0.000 1.149 40 Y CB -0.719 37.743 38.460 0.002 0.000 0.976 40 Y HN 0.356 8.596 8.280 0.232 0.179 0.505 41 S N 0.036 115.543 115.700 -0.323 0.000 2.382 41 S HA -0.377 3.793 4.470 -0.500 0.000 0.228 41 S C 1.920 176.451 174.600 -0.114 0.000 1.027 41 S CA 3.500 61.483 58.200 -0.361 0.000 0.991 41 S CB -0.753 62.236 63.200 -0.352 0.000 0.823 41 S HN 0.551 8.587 8.310 -0.273 0.110 0.469 42 M N 2.562 122.130 119.600 -0.054 0.000 2.108 42 M HA -0.304 4.160 4.480 -0.027 0.000 0.261 42 M C 1.737 178.044 176.300 0.011 0.000 1.066 42 M CA 2.658 57.949 55.300 -0.016 0.000 1.107 42 M CB -0.314 32.285 32.600 -0.002 0.000 1.356 42 M HN -0.330 7.853 8.290 -0.047 0.079 0.406 43 L N -3.279 117.971 121.223 0.045 0.000 2.141 43 L HA -0.334 4.030 4.340 0.040 0.000 0.209 43 L C 2.008 178.916 176.870 0.064 0.000 1.094 43 L CA 2.364 57.240 54.840 0.060 0.000 0.763 43 L CB -0.504 41.605 42.059 0.083 0.000 0.908 43 L HN -0.312 7.879 8.230 0.064 0.077 0.437 44 R N -1.012 119.536 120.500 0.080 0.000 2.127 44 R HA -0.242 4.165 4.340 0.111 0.000 0.238 44 R C 1.465 177.779 176.300 0.024 0.000 1.134 44 R CA 2.546 58.690 56.100 0.074 0.000 0.975 44 R CB -0.026 30.297 30.300 0.038 0.000 0.865 44 R HN -0.090 8.030 8.270 0.085 0.201 0.447 45 K N -3.106 117.294 120.400 0.000 0.000 2.228 45 K HA -0.106 4.210 4.320 -0.008 0.000 0.202 45 K C -0.997 175.606 176.600 0.004 0.000 1.051 45 K CA 1.143 57.426 56.287 -0.006 0.000 0.960 45 K CB 0.946 33.436 32.500 -0.017 0.000 0.743 45 K HN -0.206 7.918 8.250 -0.007 0.122 0.458 46 A N 0.000 122.827 122.820 0.011 0.000 2.254 46 A HA 0.000 4.327 4.320 0.012 0.000 0.244 46 A CA 0.000 52.045 52.037 0.013 0.000 0.836 46 A CB 0.000 19.005 19.000 0.008 0.000 0.831 46 A HN 0.000 8.018 8.150 0.015 0.141 0.486