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 1q7y_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 K N 1.509 121.907 120.400 -0.004 0.000 2.521 2 K HA 0.252 4.572 4.320 -0.000 0.000 0.248 2 K C 0.125 176.723 176.600 -0.004 0.000 0.978 2 K CA -0.630 55.654 56.287 -0.005 0.000 0.947 2 K CB 1.955 34.452 32.500 -0.004 0.000 1.165 2 K HN 0.832 nan 8.250 nan 0.000 0.445 3 K N 0.107 120.505 120.400 -0.005 0.000 2.126 3 K HA 0.387 4.707 4.320 -0.000 0.000 0.257 3 K C 0.119 176.717 176.600 -0.003 0.000 1.007 3 K CA -0.458 55.827 56.287 -0.004 0.000 0.928 3 K CB 0.879 33.376 32.500 -0.005 0.000 1.013 3 K HN 0.377 nan 8.250 nan 0.000 0.473 4 S N 0.159 115.858 115.700 -0.002 0.000 2.681 4 S HA 0.166 4.636 4.470 -0.000 0.000 0.299 4 S C 0.847 175.446 174.600 -0.001 0.000 1.113 4 S CA -0.966 57.233 58.200 -0.001 0.000 1.013 4 S CB 1.771 64.971 63.200 -0.000 0.000 1.076 4 S HN 0.839 nan 8.310 nan 0.000 0.534 5 K N 0.419 120.818 120.400 -0.001 0.000 2.173 5 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 5 K C 1.972 178.572 176.600 0.000 0.000 1.046 5 K CA 1.546 57.832 56.287 -0.001 0.000 0.929 5 K CB -0.734 31.766 32.500 -0.001 0.000 0.720 5 K HN 0.746 nan 8.250 nan 0.000 0.453 6 A N 0.186 123.006 122.820 0.001 0.000 1.854 6 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 6 A C 2.185 179.771 177.584 0.003 0.000 1.192 6 A CA 1.911 53.949 52.037 0.002 0.000 0.611 6 A CB -0.922 18.079 19.000 0.003 0.000 0.832 6 A HN 0.384 nan 8.150 nan 0.000 0.442 7 T N -0.151 114.404 114.554 0.002 0.000 2.708 7 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 7 T C 1.992 176.693 174.700 0.001 0.000 1.037 7 T CA 1.813 63.914 62.100 0.002 0.000 1.146 7 T CB -0.218 68.651 68.868 0.002 0.000 0.865 7 T HN 0.562 nan 8.240 nan 0.000 0.435 8 K N 1.120 121.520 120.400 -0.001 0.000 2.020 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 8 K C 2.284 178.884 176.600 -0.000 0.000 1.050 8 K CA 1.476 57.762 56.287 -0.002 0.000 0.929 8 K CB -0.055 32.443 32.500 -0.004 0.000 0.714 8 K HN 0.212 nan 8.250 nan 0.000 0.443 9 K N 0.032 120.433 120.400 0.001 0.000 2.044 9 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 9 K C 2.310 178.913 176.600 0.005 0.000 1.049 9 K CA 1.872 58.161 56.287 0.003 0.000 0.927 9 K CB -0.148 32.355 32.500 0.004 0.000 0.713 9 K HN 0.187 nan 8.250 nan 0.000 0.443 10 R N 0.694 121.198 120.500 0.006 0.000 2.066 10 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 10 R C 2.457 178.762 176.300 0.009 0.000 1.131 10 R CA 1.088 57.193 56.100 0.008 0.000 0.955 10 R CB -0.427 29.878 30.300 0.008 0.000 0.851 10 R HN 0.159 nan 8.270 nan 0.000 0.432 11 L N 0.408 121.635 121.223 0.007 0.000 2.042 11 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 11 L C 2.728 179.602 176.870 0.007 0.000 1.076 11 L CA 1.321 56.164 54.840 0.007 0.000 0.749 11 L CB -0.751 41.308 42.059 0.001 0.000 0.893 11 L HN 0.273 nan 8.230 nan 0.000 0.432 12 A N 0.278 123.101 122.820 0.005 0.000 1.917 12 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 12 A C 2.417 180.007 177.584 0.010 0.000 1.182 12 A CA 2.261 54.301 52.037 0.005 0.000 0.633 12 A CB -0.491 18.511 19.000 0.004 0.000 0.819 12 A HN 0.391 nan 8.150 nan 0.000 0.448 13 K N -0.495 119.912 120.400 0.012 0.000 2.057 13 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 13 K C 1.841 178.452 176.600 0.018 0.000 1.050 13 K CA 1.229 57.525 56.287 0.015 0.000 0.935 13 K CB -0.283 32.226 32.500 0.014 0.000 0.715 13 K HN 0.450 nan 8.250 nan 0.000 0.439 14 L N 0.879 122.113 121.223 0.018 0.000 2.141 14 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 14 L C 2.117 179.002 176.870 0.026 0.000 1.094 14 L CA 1.443 56.297 54.840 0.023 0.000 0.763 14 L CB -0.347 41.726 42.059 0.024 0.000 0.908 14 L HN 0.346 nan 8.230 nan 0.000 0.437 15 D N -0.373 120.040 120.400 0.022 0.000 2.183 15 D HA -0.208 4.432 4.640 -0.000 0.000 0.203 15 D C 1.894 178.209 176.300 0.025 0.000 0.969 15 D CA 1.104 55.119 54.000 0.024 0.000 0.842 15 D CB -0.016 40.793 40.800 0.015 0.000 0.957 15 D HN 0.219 nan 8.370 nan 0.000 0.484 16 N N -0.539 118.174 118.700 0.022 0.000 2.171 16 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 16 N C 1.542 177.067 175.510 0.024 0.000 1.021 16 N CA 0.497 53.561 53.050 0.023 0.000 0.854 16 N CB 0.035 38.535 38.487 0.022 0.000 0.994 16 N HN 0.267 nan 8.380 nan 0.000 0.426 17 Q N 0.115 119.929 119.800 0.024 0.000 2.508 17 Q HA -0.044 4.296 4.340 -0.000 0.000 0.214 17 Q C 0.692 176.705 176.000 0.022 0.000 0.979 17 Q CA 0.536 56.352 55.803 0.022 0.000 0.911 17 Q CB -0.238 28.514 28.738 0.023 0.000 0.969 17 Q HN 0.434 nan 8.270 nan 0.000 0.504 18 N N 0.848 119.565 118.700 0.028 0.000 2.314 18 N HA -0.012 4.728 4.740 -0.000 0.000 0.200 18 N C -0.127 175.402 175.510 0.030 0.000 1.135 18 N CA -0.331 52.740 53.050 0.034 0.000 0.835 18 N CB 0.480 38.996 38.487 0.049 0.000 0.989 18 N HN 0.125 nan 8.380 nan 0.000 0.478 19 S N -0.420 115.293 115.700 0.021 0.000 2.686 19 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 19 S C 0.153 174.751 174.600 -0.003 0.000 1.194 19 S CA -0.780 57.429 58.200 0.016 0.000 0.990 19 S CB 2.009 65.222 63.200 0.021 0.000 1.029 19 S HN 0.246 nan 8.310 nan 0.000 0.560 20 R N -0.409 120.084 120.500 -0.011 0.000 2.596 20 R HA 0.567 4.907 4.340 -0.000 0.000 0.267 20 R C -1.128 175.136 176.300 -0.059 0.000 1.026 20 R CA -0.816 55.262 56.100 -0.037 0.000 1.087 20 R CB 0.856 31.137 30.300 -0.031 0.000 1.132 20 R HN 0.587 nan 8.270 nan 0.000 0.531 21 V N 5.057 124.913 119.914 -0.097 0.000 2.450 21 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 21 V C -1.711 174.279 176.094 -0.175 0.000 1.019 21 V CA -1.039 61.173 62.300 -0.147 0.000 1.062 21 V CB 0.358 32.078 31.823 -0.172 0.000 0.979 21 V HN 0.824 nan 8.190 nan 0.000 0.477 22 P HA 0.006 nan 4.420 nan 0.000 0.264 22 P C 0.763 177.877 177.300 -0.309 0.000 1.183 22 P CA 0.267 63.232 63.100 -0.225 0.000 0.763 22 P CB 0.834 32.411 31.700 -0.205 0.000 0.807 23 A N 5.377 128.142 122.820 -0.091 0.000 1.927 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 23 A C 1.974 179.537 177.584 -0.035 0.000 1.185 23 A CA 1.856 53.869 52.037 -0.040 0.000 0.639 23 A CB -1.714 17.314 19.000 0.047 0.000 0.820 23 A HN 0.862 nan 8.150 nan 0.000 0.451 24 W N -0.309 120.990 121.300 -0.001 0.000 2.468 24 W HA -0.010 4.650 4.660 -0.000 0.000 0.262 24 W C 1.009 177.529 176.519 0.000 0.000 1.241 24 W CA 1.256 58.601 57.345 0.000 0.000 1.232 24 W CB -0.915 28.545 29.460 0.001 0.000 1.124 24 W HN 0.135 nan 8.180 nan 0.000 0.597 25 V N 2.026 121.428 119.914 -0.853 0.000 2.951 25 V HA -0.237 3.883 4.120 -0.000 0.000 0.255 25 V C 2.621 178.522 176.094 -0.321 0.000 1.088 25 V CA 1.315 63.131 62.300 -0.806 0.000 1.109 25 V CB -0.418 30.831 31.823 -0.957 0.000 0.724 25 V HN 0.029 nan 8.190 nan 0.000 0.471 26 M N -0.448 119.022 119.600 -0.217 0.000 2.123 26 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 26 M C 2.214 178.481 176.300 -0.054 0.000 1.069 26 M CA 1.847 57.078 55.300 -0.114 0.000 1.133 26 M CB -1.076 31.475 32.600 -0.081 0.000 1.356 26 M HN 0.259 nan 8.290 nan 0.000 0.415 27 L N -0.018 121.195 121.223 -0.017 0.000 2.017 27 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 27 L C 2.617 179.510 176.870 0.038 0.000 1.073 27 L CA 1.337 56.194 54.840 0.027 0.000 0.745 27 L CB -0.859 41.242 42.059 0.070 0.000 0.894 27 L HN 0.325 nan 8.230 nan 0.000 0.432 28 K N 0.108 120.545 120.400 0.061 0.000 2.211 28 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 28 K C 1.677 178.296 176.600 0.031 0.000 1.047 28 K CA 1.771 58.110 56.287 0.087 0.000 0.935 28 K CB 0.030 32.639 32.500 0.182 0.000 0.728 28 K HN 0.455 nan 8.250 nan 0.000 0.452 29 T N -2.480 112.065 114.554 -0.015 0.000 3.054 29 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 29 T C -0.161 174.532 174.700 -0.012 0.000 1.035 29 T CA -0.105 61.984 62.100 -0.019 0.000 0.941 29 T CB 0.102 68.940 68.868 -0.050 0.000 1.026 29 T HN 0.160 nan 8.240 nan 0.000 0.533 30 D N 2.184 122.581 120.400 -0.006 0.000 2.701 30 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 30 D C 0.182 176.476 176.300 -0.010 0.000 1.155 30 D CA 1.581 55.579 54.000 -0.003 0.000 0.649 30 D CB -1.376 39.426 40.800 0.004 0.000 1.050 30 D HN 0.830 nan 8.370 nan 0.000 0.425 36 N N 2.348 120.823 118.700 -0.376 0.000 2.527 36 N HA 0.125 4.865 4.740 -0.000 0.000 0.236 36 N C -0.026 175.304 175.510 -0.300 0.000 0.999 36 N CA -0.089 52.786 53.050 -0.290 0.000 0.935 36 N CB 0.629 39.034 38.487 -0.137 0.000 1.132 36 N HN 0.600 nan 8.380 nan 0.000 0.511 37 H N 1.595 120.657 119.070 -0.013 0.000 2.556 37 H HA 0.115 4.671 4.556 0.000 0.000 0.268 37 H C 0.466 175.792 175.328 -0.003 0.000 0.996 37 H CA 0.839 56.881 56.048 -0.009 0.000 1.157 37 H CB 0.632 30.387 29.762 -0.011 0.000 1.355 37 H HN 0.430 nan 8.280 nan 0.000 0.597 38 K N 0.847 121.283 120.400 0.060 0.000 2.440 38 K HA 0.156 4.476 4.320 -0.000 0.000 0.206 38 K C -0.037 176.582 176.600 0.031 0.000 1.025 38 K CA -0.245 56.071 56.287 0.048 0.000 1.135 38 K CB 0.752 33.277 32.500 0.042 0.000 0.856 38 K HN 0.160 nan 8.250 nan 0.000 0.502 39 R N 1.987 122.498 120.500 0.017 0.000 2.538 39 R HA 0.029 4.369 4.340 -0.000 0.000 0.282 39 R C 0.148 176.473 176.300 0.043 0.000 1.009 39 R CA 0.508 56.622 56.100 0.023 0.000 1.063 39 R CB 0.298 30.602 30.300 0.008 0.000 0.945 39 R HN 0.068 nan 8.270 nan 0.000 0.414 40 R N 2.490 123.027 120.500 0.062 0.000 2.435 40 R HA 0.124 4.464 4.340 -0.000 0.000 0.308 40 R C -1.215 175.154 176.300 0.115 0.000 0.975 40 R CA -0.763 55.381 56.100 0.073 0.000 0.867 40 R CB 0.737 31.071 30.300 0.056 0.000 1.171 40 R HN 0.609 nan 8.270 nan 0.000 0.470 41 H N 4.209 123.274 119.070 -0.010 0.000 2.562 41 H HA 0.065 4.621 4.556 -0.000 0.000 0.352 41 H C 0.971 176.289 175.328 -0.018 0.000 1.125 41 H CA -0.150 55.875 56.048 -0.039 0.000 1.379 41 H CB 0.645 30.309 29.762 -0.162 0.000 1.464 41 H HN 0.725 nan 8.280 nan 0.000 0.563 42 W N 4.477 125.416 121.300 -0.601 0.000 2.363 42 W HA -0.109 4.551 4.660 -0.000 0.000 0.296 42 W C 1.269 177.639 176.519 -0.249 0.000 1.212 42 W CA 0.911 58.038 57.345 -0.364 0.000 1.260 42 W CB -0.354 28.899 29.460 -0.345 0.000 1.131 42 W HN 0.560 nan 8.180 nan 0.000 0.530 43 R N 0.251 120.089 120.500 -1.104 0.000 2.090 43 R HA 0.015 4.355 4.340 -0.000 0.000 0.219 43 R C 2.592 178.727 176.300 -0.275 0.000 1.100 43 R CA 0.356 55.994 56.100 -0.769 0.000 0.991 43 R CB -0.117 29.347 30.300 -1.393 0.000 0.893 43 R HN -0.185 nan 8.270 nan 0.000 0.443 44 R N 0.585 121.008 120.500 -0.129 0.000 2.115 44 R HA 0.098 4.438 4.340 -0.000 0.000 0.226 44 R C 0.410 176.690 176.300 -0.033 0.000 1.100 44 R CA 0.670 56.735 56.100 -0.058 0.000 0.980 44 R CB -0.357 29.923 30.300 -0.033 0.000 0.875 44 R HN 0.303 nan 8.270 nan 0.000 0.445 45 N N 0.222 118.910 118.700 -0.021 0.000 2.725 45 N HA 0.115 4.855 4.740 -0.000 0.000 0.312 45 N C -0.953 174.561 175.510 0.007 0.000 1.295 45 N CA -0.381 52.670 53.050 0.001 0.000 0.914 45 N CB 1.161 39.660 38.487 0.021 0.000 1.177 45 N HN -0.067 nan 8.380 nan 0.000 0.601 46 D N 0.443 120.853 120.400 0.017 0.000 2.890 46 D HA 0.125 4.765 4.640 -0.000 0.000 0.233 46 D C -0.487 175.828 176.300 0.024 0.000 1.306 46 D CA -0.215 53.799 54.000 0.023 0.000 0.929 46 D CB 1.615 42.425 40.800 0.017 0.000 1.512 46 D HN 0.531 nan 8.370 nan 0.000 0.568 47 T N 1.236 115.808 114.554 0.029 0.000 2.729 47 T HA 0.302 4.652 4.350 -0.000 0.000 0.298 47 T C 0.409 175.122 174.700 0.020 0.000 1.013 47 T CA -0.346 61.770 62.100 0.026 0.000 0.957 47 T CB 1.084 69.969 68.868 0.028 0.000 1.130 47 T HN 0.194 nan 8.240 nan 0.000 0.526 48 D N 0.092 120.502 120.400 0.018 0.000 2.466 48 D HA 0.572 5.212 4.640 -0.000 0.000 0.262 48 D C 0.188 176.497 176.300 0.013 0.000 1.177 48 D CA -0.051 53.958 54.000 0.014 0.000 1.035 48 D CB 0.463 41.270 40.800 0.013 0.000 1.105 48 D HN 0.867 nan 8.370 nan 0.000 0.551 49 E N 0.000 120.207 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440