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 2v7q_1_I DATA FIRST_RESID 1 DATA SEQUENCE VAYWRQAGLS YIRYSQICAK AVRDALKTEF KANAMKTSGS TIKIVKV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.886 176.094 -0.347 0.000 1.182 1 V CA 0.000 62.135 62.300 -0.275 0.000 1.235 1 V CB 0.000 31.724 31.823 -0.165 0.000 1.184 2 A N 2.694 125.132 122.820 -0.636 0.000 2.257 2 A HA 0.737 5.056 4.320 -0.001 0.000 0.289 2 A C 0.881 178.079 177.584 -0.644 0.000 1.095 2 A CA 0.206 51.803 52.037 -0.733 0.000 0.836 2 A CB 0.312 18.538 19.000 -1.289 0.000 1.111 2 A HN 1.379 nan 8.150 nan 0.000 0.497 3 Y N -1.013 119.100 120.300 -0.312 0.000 2.241 3 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 3 Y C 1.869 177.752 175.900 -0.027 0.000 1.166 3 Y CA 1.699 59.738 58.100 -0.101 0.000 1.203 3 Y CB -0.655 37.826 38.460 0.034 0.000 0.977 3 Y HN 0.729 nan 8.280 nan 0.000 0.529 4 W N 0.878 121.921 121.300 -0.428 0.000 2.576 4 W HA 0.182 4.841 4.660 -0.001 0.000 0.275 4 W C 1.878 178.341 176.519 -0.093 0.000 1.241 4 W CA 0.525 57.744 57.345 -0.210 0.000 1.328 4 W CB -0.907 28.370 29.460 -0.306 0.000 1.092 4 W HN 0.104 nan 8.180 nan 0.000 0.586 5 R N 1.647 121.844 120.500 -0.505 0.000 2.090 5 R HA -0.154 4.186 4.340 -0.001 0.000 0.228 5 R C 2.320 178.534 176.300 -0.142 0.000 1.110 5 R CA 2.118 58.029 56.100 -0.315 0.000 0.973 5 R CB -0.971 28.945 30.300 -0.640 0.000 0.869 5 R HN 0.101 nan 8.270 nan 0.000 0.440 6 Q N -0.202 119.502 119.800 -0.159 0.000 2.226 6 Q HA 0.034 4.373 4.340 -0.001 0.000 0.204 6 Q C 1.461 177.462 176.000 0.002 0.000 0.975 6 Q CA 1.802 57.566 55.803 -0.065 0.000 0.866 6 Q CB -0.267 28.439 28.738 -0.053 0.000 0.915 6 Q HN 0.421 nan 8.270 nan 0.000 0.440 7 A N -1.005 121.841 122.820 0.042 0.000 2.235 7 A HA 0.355 4.674 4.320 -0.001 0.000 0.208 7 A C 1.469 179.102 177.584 0.081 0.000 1.172 7 A CA 0.778 52.865 52.037 0.084 0.000 0.786 7 A CB -0.674 18.412 19.000 0.142 0.000 0.804 7 A HN 0.652 nan 8.150 nan 0.000 0.479 8 G N -2.050 106.792 108.800 0.070 0.000 2.141 8 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.242 8 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.242 8 G C -0.166 174.799 174.900 0.108 0.000 0.982 8 G CA 0.252 45.394 45.100 0.071 0.000 0.662 8 G HN 0.342 nan 8.290 nan 0.000 0.527 9 L N 1.584 122.910 121.223 0.172 0.000 2.379 9 L HA 0.741 5.081 4.340 -0.001 0.000 0.269 9 L C 1.114 178.171 176.870 0.311 0.000 1.084 9 L CA 0.127 55.097 54.840 0.217 0.000 0.802 9 L CB 1.704 43.913 42.059 0.251 0.000 1.175 9 L HN 0.477 nan 8.230 nan 0.000 0.448 10 S N 0.673 116.503 115.700 0.216 0.000 2.722 10 S HA 0.266 4.736 4.470 -0.001 0.000 0.292 10 S C 0.815 175.514 174.600 0.166 0.000 1.135 10 S CA -0.404 57.940 58.200 0.240 0.000 1.003 10 S CB 0.438 63.724 63.200 0.144 0.000 1.067 10 S HN 0.542 nan 8.310 nan 0.000 0.546 11 Y N 0.863 121.222 120.300 0.099 0.000 2.352 11 Y HA -0.054 4.495 4.550 -0.000 0.000 0.292 11 Y C 1.717 177.593 175.900 -0.040 0.000 1.136 11 Y CA 1.346 59.404 58.100 -0.071 0.000 1.227 11 Y CB -0.261 38.206 38.460 0.012 0.000 0.991 11 Y HN 0.589 nan 8.280 nan 0.000 0.545 12 I N 0.024 120.627 120.570 0.054 0.000 2.127 12 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 12 I C 2.467 178.519 176.117 -0.109 0.000 1.075 12 I CA 1.501 62.796 61.300 -0.008 0.000 1.334 12 I CB -1.371 36.650 38.000 0.035 0.000 1.040 12 I HN 0.180 nan 8.210 nan 0.000 0.405 13 R N 0.737 121.181 120.500 -0.093 0.000 2.066 13 R HA -0.229 4.111 4.340 -0.001 0.000 0.232 13 R C 2.449 178.609 176.300 -0.233 0.000 1.131 13 R CA 1.548 57.578 56.100 -0.117 0.000 0.955 13 R CB -1.407 28.865 30.300 -0.047 0.000 0.851 13 R HN 0.375 nan 8.270 nan 0.000 0.432 14 Y N 0.238 120.221 120.300 -0.528 0.000 2.114 14 Y HA -0.272 4.277 4.550 -0.001 0.000 0.282 14 Y C 2.515 178.026 175.900 -0.648 0.000 1.165 14 Y CA 2.467 60.098 58.100 -0.781 0.000 1.148 14 Y CB -0.831 36.760 38.460 -1.448 0.000 0.972 14 Y HN 0.215 nan 8.280 nan 0.000 0.504 15 S N -0.578 114.788 115.700 -0.557 0.000 2.402 15 S HA -0.253 4.216 4.470 -0.001 0.000 0.229 15 S C 2.079 176.488 174.600 -0.319 0.000 1.021 15 S CA 1.468 59.386 58.200 -0.469 0.000 0.974 15 S CB -0.498 62.466 63.200 -0.394 0.000 0.800 15 S HN 0.765 nan 8.310 nan 0.000 0.484 16 Q N -0.013 119.630 119.800 -0.262 0.000 2.079 16 Q HA -0.044 4.295 4.340 -0.001 0.000 0.200 16 Q C 2.013 177.895 176.000 -0.196 0.000 0.974 16 Q CA 1.616 57.311 55.803 -0.179 0.000 0.840 16 Q CB -0.175 28.486 28.738 -0.129 0.000 0.898 16 Q HN 0.665 nan 8.270 nan 0.000 0.430 17 I N -0.028 120.387 120.570 -0.258 0.000 2.202 17 I HA -0.336 3.834 4.170 -0.001 0.000 0.242 17 I C 2.500 178.456 176.117 -0.269 0.000 1.091 17 I CA 0.684 61.838 61.300 -0.243 0.000 1.368 17 I CB -0.322 37.521 38.000 -0.262 0.000 1.058 17 I HN 0.349 nan 8.210 nan 0.000 0.410 18 C N 0.744 119.806 119.300 -0.397 0.000 2.413 18 C HA -0.200 4.259 4.460 -0.001 0.000 0.276 18 C C 3.204 178.071 174.990 -0.205 0.000 1.248 18 C CA 1.075 59.886 59.018 -0.346 0.000 1.742 18 C CB -1.301 26.160 27.740 -0.465 0.000 2.017 18 C HN 0.613 nan 8.230 nan 0.000 0.481 19 A N 0.016 122.726 122.820 -0.183 0.000 1.902 19 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 19 A C 2.222 179.749 177.584 -0.094 0.000 1.181 19 A CA 1.969 53.936 52.037 -0.116 0.000 0.623 19 A CB -0.575 18.366 19.000 -0.099 0.000 0.818 19 A HN 0.690 nan 8.150 nan 0.000 0.443 20 K N -0.345 119.994 120.400 -0.103 0.000 2.057 20 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 20 K C 2.151 178.709 176.600 -0.071 0.000 1.049 20 K CA 1.177 57.417 56.287 -0.078 0.000 0.931 20 K CB -0.306 32.146 32.500 -0.080 0.000 0.714 20 K HN 0.375 nan 8.250 nan 0.000 0.440 21 A N 0.552 123.319 122.820 -0.089 0.000 1.933 21 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 21 A C 2.178 179.726 177.584 -0.061 0.000 1.175 21 A CA 1.475 53.467 52.037 -0.074 0.000 0.628 21 A CB -0.509 18.437 19.000 -0.090 0.000 0.814 21 A HN 0.174 nan 8.150 nan 0.000 0.444 22 V N 0.019 119.893 119.914 -0.068 0.000 2.407 22 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 22 V C 2.620 178.686 176.094 -0.046 0.000 1.055 22 V CA 2.142 64.407 62.300 -0.057 0.000 1.049 22 V CB -0.815 30.971 31.823 -0.062 0.000 0.662 22 V HN 0.521 nan 8.190 nan 0.000 0.455 23 R N 0.011 120.487 120.500 -0.041 0.000 2.073 23 R HA -0.103 4.236 4.340 -0.001 0.000 0.229 23 R C 1.893 178.185 176.300 -0.014 0.000 1.120 23 R CA 1.472 57.558 56.100 -0.023 0.000 0.967 23 R CB -0.414 29.873 30.300 -0.021 0.000 0.862 23 R HN 0.458 nan 8.270 nan 0.000 0.436 24 D N 0.357 120.744 120.400 -0.022 0.000 2.378 24 D HA -0.062 4.578 4.640 -0.001 0.000 0.222 24 D C 0.969 177.263 176.300 -0.011 0.000 0.980 24 D CA 0.751 54.741 54.000 -0.016 0.000 0.907 24 D CB 0.215 41.001 40.800 -0.023 0.000 0.899 24 D HN 0.266 nan 8.370 nan 0.000 0.527 25 A N -0.280 122.531 122.820 -0.015 0.000 2.390 25 A HA 0.231 4.551 4.320 -0.001 0.000 0.232 25 A C 0.904 178.487 177.584 -0.002 0.000 1.233 25 A CA -0.306 51.724 52.037 -0.012 0.000 0.907 25 A CB 0.113 19.099 19.000 -0.023 0.000 0.967 25 A HN 0.084 nan 8.150 nan 0.000 0.512 26 L N 1.020 122.249 121.223 0.009 0.000 2.472 26 L HA 0.194 4.533 4.340 -0.001 0.000 0.260 26 L C 0.728 177.643 176.870 0.075 0.000 1.209 26 L CA -0.253 54.612 54.840 0.042 0.000 0.817 26 L CB 0.599 42.700 42.059 0.071 0.000 1.106 26 L HN 0.369 nan 8.230 nan 0.000 0.479 27 K N -0.647 119.836 120.400 0.138 0.000 2.106 27 K HA 0.365 4.684 4.320 -0.001 0.000 0.246 27 K C -0.527 176.138 176.600 0.108 0.000 0.987 27 K CA -0.788 55.569 56.287 0.117 0.000 0.904 27 K CB 0.648 33.219 32.500 0.119 0.000 1.071 27 K HN 0.366 nan 8.250 nan 0.000 0.453 28 T N 1.545 116.128 114.554 0.048 0.000 3.826 28 T HA 0.015 4.364 4.350 -0.001 0.000 0.239 28 T C 0.307 174.985 174.700 -0.036 0.000 1.007 28 T CA 0.356 62.462 62.100 0.010 0.000 1.171 28 T CB -0.661 68.207 68.868 -0.001 0.000 1.153 28 T HN 0.871 nan 8.240 nan 0.000 0.854 29 E N -0.049 120.106 120.200 -0.076 0.000 1.833 29 E HA 0.053 4.402 4.350 -0.001 0.000 0.220 29 E C 0.212 176.543 176.600 -0.448 0.000 1.055 29 E CA 0.053 56.285 56.400 -0.281 0.000 1.368 29 E CB 0.035 29.511 29.700 -0.372 0.000 4.088 29 E HN 0.499 nan 8.360 nan 0.000 0.925 30 F N 0.677 120.623 119.950 -0.007 0.000 2.724 30 F HA 0.322 4.849 4.527 -0.001 0.000 0.306 30 F C 1.837 177.631 175.800 -0.009 0.000 1.100 30 F CA 0.087 58.083 58.000 -0.007 0.000 1.255 30 F CB 0.510 39.506 39.000 -0.007 0.000 1.072 30 F HN -0.144 nan 8.300 nan 0.000 0.589 31 K N 1.672 122.155 120.400 0.139 0.000 2.283 31 K HA -0.003 4.317 4.320 -0.001 0.000 0.202 31 K C 2.043 178.667 176.600 0.040 0.000 1.048 31 K CA 1.157 57.490 56.287 0.076 0.000 0.948 31 K CB -0.406 32.124 32.500 0.052 0.000 0.742 31 K HN 0.135 nan 8.250 nan 0.000 0.458 32 A N 0.840 123.672 122.820 0.020 0.000 2.024 32 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 32 A C 1.115 178.708 177.584 0.015 0.000 1.164 32 A CA 1.656 53.695 52.037 0.003 0.000 0.643 32 A CB -0.403 18.584 19.000 -0.022 0.000 0.806 32 A HN 0.414 nan 8.150 nan 0.000 0.451 33 N N -0.279 118.444 118.700 0.038 0.000 2.279 33 N HA 0.307 5.046 4.740 -0.001 0.000 0.226 33 N C 1.219 176.751 175.510 0.037 0.000 1.126 33 N CA 0.718 53.792 53.050 0.040 0.000 0.846 33 N CB 0.322 38.846 38.487 0.061 0.000 1.050 33 N HN 0.454 nan 8.380 nan 0.000 0.502 34 A N 1.139 123.978 122.820 0.032 0.000 1.855 34 A HA -0.082 4.238 4.320 -0.001 0.000 0.215 34 A C 2.262 179.852 177.584 0.009 0.000 1.191 34 A CA 0.997 53.045 52.037 0.018 0.000 0.613 34 A CB -0.330 18.679 19.000 0.015 0.000 0.829 34 A HN 0.143 nan 8.150 nan 0.000 0.442 35 M N -0.349 119.256 119.600 0.008 0.000 2.088 35 M HA -0.255 4.224 4.480 -0.001 0.000 0.256 35 M C 2.045 178.347 176.300 0.003 0.000 1.071 35 M CA 2.300 57.602 55.300 0.003 0.000 1.097 35 M CB -0.435 32.166 32.600 0.002 0.000 1.315 35 M HN 0.291 nan 8.290 nan 0.000 0.406 36 K N -0.837 119.567 120.400 0.006 0.000 2.288 36 K HA 0.015 4.334 4.320 -0.001 0.000 0.201 36 K C 0.602 177.204 176.600 0.004 0.000 1.048 36 K CA 0.732 57.022 56.287 0.005 0.000 0.956 36 K CB -0.116 32.388 32.500 0.007 0.000 0.746 36 K HN 0.387 nan 8.250 nan 0.000 0.461 37 T N -0.122 114.435 114.554 0.005 0.000 2.889 37 T HA 0.127 4.477 4.350 -0.001 0.000 0.278 37 T C -0.175 174.523 174.700 -0.003 0.000 0.995 37 T CA -0.252 61.849 62.100 0.002 0.000 0.966 37 T CB 1.436 70.306 68.868 0.004 0.000 1.237 37 T HN 0.250 nan 8.240 nan 0.000 0.591 38 S N -1.463 114.232 115.700 -0.007 0.000 3.608 38 S HA -0.066 4.404 4.470 -0.001 0.000 0.382 38 S C 0.254 174.848 174.600 -0.011 0.000 0.945 38 S CA 0.026 58.218 58.200 -0.013 0.000 1.256 38 S CB -2.172 61.019 63.200 -0.016 0.000 0.913 38 S HN 1.362 nan 8.310 nan 0.000 0.518 39 G N 0.294 109.089 108.800 -0.009 0.000 2.531 39 G HA2 0.705 4.665 3.960 -0.001 0.000 0.313 39 G HA3 0.705 4.665 3.960 -0.001 0.000 0.313 39 G C 0.234 175.129 174.900 -0.009 0.000 1.238 39 G CA -0.380 44.715 45.100 -0.007 0.000 0.994 39 G HN 1.741 nan 8.290 nan 0.000 0.493 40 S N -1.740 113.956 115.700 -0.007 0.000 2.701 40 S HA 0.197 4.667 4.470 -0.001 0.000 0.228 40 S C 0.825 175.422 174.600 -0.004 0.000 0.948 40 S CA 0.086 58.282 58.200 -0.007 0.000 1.129 40 S CB 0.520 63.715 63.200 -0.008 0.000 1.352 40 S HN 0.401 nan 8.310 nan 0.000 0.446 41 T N 2.195 116.747 114.554 -0.003 0.000 2.732 41 T HA 0.157 4.507 4.350 -0.001 0.000 0.261 41 T C 0.975 175.674 174.700 -0.001 0.000 1.040 41 T CA 0.563 62.662 62.100 -0.002 0.000 1.145 41 T CB -0.300 68.567 68.868 -0.001 0.000 0.866 41 T HN 0.498 nan 8.240 nan 0.000 0.427 42 I N 2.619 123.189 120.570 -0.001 0.000 2.775 42 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 42 I C 0.286 176.403 176.117 0.000 0.000 1.203 42 I CA 0.457 61.757 61.300 0.000 0.000 1.433 42 I CB -0.420 37.580 38.000 0.001 0.000 1.354 42 I HN 0.225 nan 8.210 nan 0.000 0.579 43 K N 5.866 126.267 120.400 0.001 0.000 2.426 43 K HA 0.544 4.864 4.320 -0.001 0.000 0.251 43 K C -0.291 176.311 176.600 0.003 0.000 0.941 43 K CA -0.853 55.434 56.287 0.002 0.000 0.808 43 K CB 2.726 35.227 32.500 0.001 0.000 1.265 43 K HN 0.487 nan 8.250 nan 0.000 0.432 44 I N -0.651 119.921 120.570 0.003 0.000 2.882 44 I HA 0.249 4.419 4.170 -0.001 0.000 0.286 44 I C -0.304 175.815 176.117 0.004 0.000 1.139 44 I CA -0.364 60.938 61.300 0.004 0.000 1.379 44 I CB 0.676 38.678 38.000 0.005 0.000 1.410 44 I HN 0.180 nan 8.210 nan 0.000 0.594 45 V N 5.432 125.348 119.914 0.004 0.000 2.326 45 V HA 0.342 4.462 4.120 -0.001 0.000 0.281 45 V C 0.167 176.263 176.094 0.004 0.000 1.015 45 V CA -0.642 61.660 62.300 0.003 0.000 0.823 45 V CB 0.845 32.670 31.823 0.003 0.000 1.009 45 V HN 0.961 nan 8.190 nan 0.000 0.436 46 K N 4.515 124.917 120.400 0.004 0.000 2.185 46 K HA 0.857 5.176 4.320 -0.001 0.000 0.240 46 K C 0.171 176.773 176.600 0.003 0.000 0.983 46 K CA -0.400 55.889 56.287 0.004 0.000 0.873 46 K CB 1.844 34.347 32.500 0.004 0.000 1.118 46 K HN 0.955 nan 8.250 nan 0.000 0.441 47 V N 0.000 119.916 119.914 0.003 0.000 0.000 47 V HA 0.000 4.120 4.120 -0.001 0.000 0.000 47 V CA 0.000 62.302 62.300 0.003 0.000 0.000 47 V CB 0.000 31.825 31.823 0.003 0.000 0.000 47 V HN 0.000 nan 8.190 nan 0.000 0.000