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 1vqm_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR 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 1.109 121.506 120.400 -0.005 0.000 2.579 2 K HA 0.290 4.610 4.320 0.000 0.000 0.250 2 K C -0.340 176.258 176.600 -0.004 0.000 0.952 2 K CA -0.643 55.641 56.287 -0.005 0.000 0.857 2 K CB 1.962 34.459 32.500 -0.004 0.000 1.123 2 K HN 0.834 nan 8.250 nan 0.000 0.433 3 K N 0.281 120.678 120.400 -0.005 0.000 2.143 3 K HA 0.381 4.701 4.320 0.000 0.000 0.272 3 K C 0.370 176.968 176.600 -0.003 0.000 1.001 3 K CA -0.496 55.788 56.287 -0.004 0.000 0.915 3 K CB 1.122 33.619 32.500 -0.005 0.000 1.047 3 K HN 0.444 nan 8.250 nan 0.000 0.458 4 S N 1.458 117.157 115.700 -0.002 0.000 2.655 4 S HA 0.065 4.535 4.470 0.000 0.000 0.265 4 S C 1.042 175.641 174.600 -0.001 0.000 1.240 4 S CA -0.562 57.637 58.200 -0.001 0.000 0.986 4 S CB 1.373 64.573 63.200 -0.000 0.000 0.985 4 S HN 0.881 nan 8.310 nan 0.000 0.562 5 K N 0.257 120.656 120.400 -0.001 0.000 2.057 5 K HA -0.094 4.226 4.320 0.000 0.000 0.207 5 K C 2.216 178.816 176.600 0.000 0.000 1.049 5 K CA 1.275 57.561 56.287 -0.001 0.000 0.931 5 K CB -0.893 31.606 32.500 -0.001 0.000 0.714 5 K HN 0.732 nan 8.250 nan 0.000 0.440 6 A N 0.555 123.376 122.820 0.001 0.000 1.877 6 A HA -0.131 4.189 4.320 0.000 0.000 0.216 6 A C 2.213 179.799 177.584 0.002 0.000 1.186 6 A CA 2.154 54.192 52.037 0.002 0.000 0.620 6 A CB -1.126 17.875 19.000 0.002 0.000 0.822 6 A HN 0.423 nan 8.150 nan 0.000 0.443 7 T N -0.405 114.150 114.554 0.002 0.000 2.699 7 T HA -0.195 4.155 4.350 0.000 0.000 0.268 7 T C 1.985 176.686 174.700 0.002 0.000 1.036 7 T CA 1.923 64.025 62.100 0.002 0.000 1.147 7 T CB -0.208 68.660 68.868 0.001 0.000 0.862 7 T HN 0.595 nan 8.240 nan 0.000 0.446 8 K N 0.742 121.142 120.400 -0.000 0.000 2.097 8 K HA -0.095 4.225 4.320 0.000 0.000 0.206 8 K C 2.230 178.830 176.600 0.000 0.000 1.049 8 K CA 1.250 57.536 56.287 -0.002 0.000 0.933 8 K CB 0.016 32.514 32.500 -0.003 0.000 0.717 8 K HN 0.250 nan 8.250 nan 0.000 0.442 9 K N -0.027 120.374 120.400 0.002 0.000 2.057 9 K HA -0.106 4.214 4.320 0.000 0.000 0.206 9 K C 2.242 178.845 176.600 0.005 0.000 1.050 9 K CA 1.293 57.582 56.287 0.003 0.000 0.935 9 K CB -0.047 32.456 32.500 0.004 0.000 0.715 9 K HN 0.121 nan 8.250 nan 0.000 0.439 10 R N 0.802 121.305 120.500 0.005 0.000 2.075 10 R HA -0.040 4.300 4.340 0.000 0.000 0.232 10 R C 2.398 178.703 176.300 0.009 0.000 1.126 10 R CA 1.029 57.133 56.100 0.007 0.000 0.963 10 R CB -0.406 29.898 30.300 0.008 0.000 0.858 10 R HN 0.147 nan 8.270 nan 0.000 0.435 11 L N 0.306 121.533 121.223 0.007 0.000 2.042 11 L HA -0.205 4.135 4.340 0.000 0.000 0.210 11 L C 2.704 179.579 176.870 0.007 0.000 1.076 11 L CA 1.339 56.183 54.840 0.007 0.000 0.749 11 L CB -0.633 41.427 42.059 0.003 0.000 0.893 11 L HN 0.276 nan 8.230 nan 0.000 0.432 12 A N 0.054 122.877 122.820 0.005 0.000 1.883 12 A HA -0.288 4.032 4.320 0.000 0.000 0.217 12 A C 2.381 179.971 177.584 0.009 0.000 1.186 12 A CA 2.160 54.200 52.037 0.005 0.000 0.624 12 A CB -0.503 18.499 19.000 0.003 0.000 0.822 12 A HN 0.351 nan 8.150 nan 0.000 0.444 13 K N -0.316 120.090 120.400 0.010 0.000 2.032 13 K HA -0.095 4.225 4.320 0.000 0.000 0.209 13 K C 1.908 178.516 176.600 0.015 0.000 1.048 13 K CA 1.509 57.803 56.287 0.012 0.000 0.927 13 K CB -0.349 32.158 32.500 0.012 0.000 0.712 13 K HN 0.476 nan 8.250 nan 0.000 0.441 14 L N 0.813 122.046 121.223 0.016 0.000 2.079 14 L HA -0.225 4.115 4.340 0.000 0.000 0.210 14 L C 2.253 179.137 176.870 0.025 0.000 1.081 14 L CA 1.664 56.517 54.840 0.021 0.000 0.752 14 L CB -0.530 41.542 42.059 0.023 0.000 0.896 14 L HN 0.387 nan 8.230 nan 0.000 0.433 15 D N -0.037 120.376 120.400 0.022 0.000 2.117 15 D HA -0.231 4.409 4.640 0.000 0.000 0.198 15 D C 1.955 178.268 176.300 0.023 0.000 0.982 15 D CA 1.362 55.376 54.000 0.024 0.000 0.828 15 D CB -0.050 40.759 40.800 0.015 0.000 0.967 15 D HN 0.229 nan 8.370 nan 0.000 0.464 16 N N -0.542 118.168 118.700 0.018 0.000 2.142 16 N HA -0.189 4.551 4.740 0.000 0.000 0.186 16 N C 1.698 177.217 175.510 0.015 0.000 1.023 16 N CA 0.740 53.800 53.050 0.016 0.000 0.852 16 N CB -0.003 38.492 38.487 0.015 0.000 0.998 16 N HN 0.303 nan 8.380 nan 0.000 0.424 17 Q N 0.225 120.035 119.800 0.015 0.000 2.291 17 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 17 Q C 0.839 176.845 176.000 0.011 0.000 0.976 17 Q CA 0.730 56.540 55.803 0.011 0.000 0.875 17 Q CB -0.257 28.489 28.738 0.014 0.000 0.927 17 Q HN 0.451 nan 8.270 nan 0.000 0.450 18 N N 1.036 119.748 118.700 0.021 0.000 2.551 18 N HA -0.034 4.706 4.740 0.000 0.000 0.199 18 N C -0.359 175.163 175.510 0.021 0.000 1.277 18 N CA -0.362 52.705 53.050 0.028 0.000 0.870 18 N CB 0.337 38.854 38.487 0.049 0.000 1.028 18 N HN 0.165 nan 8.380 nan 0.000 0.452 19 S N -0.422 115.282 115.700 0.007 0.000 2.693 19 S HA 0.387 4.857 4.470 0.000 0.000 0.276 19 S C 0.124 174.710 174.600 -0.024 0.000 1.192 19 S CA -0.954 57.245 58.200 -0.001 0.000 0.994 19 S CB 2.055 65.255 63.200 0.000 0.000 1.012 19 S HN 0.148 nan 8.310 nan 0.000 0.550 20 R N -0.024 120.458 120.500 -0.031 0.000 2.615 20 R HA 0.440 4.780 4.340 0.000 0.000 0.270 20 R C -0.999 175.246 176.300 -0.092 0.000 1.081 20 R CA -0.394 55.672 56.100 -0.057 0.000 1.154 20 R CB 0.278 30.550 30.300 -0.046 0.000 1.063 20 R HN 0.573 nan 8.270 nan 0.000 0.519 21 V N 6.640 126.477 119.914 -0.129 0.000 2.446 21 V HA 0.177 4.297 4.120 0.000 0.000 0.276 21 V C -1.675 174.283 176.094 -0.226 0.000 1.030 21 V CA -1.227 60.959 62.300 -0.190 0.000 1.033 21 V CB 0.520 32.219 31.823 -0.207 0.000 0.993 21 V HN 0.885 nan 8.190 nan 0.000 0.477 22 P HA -0.044 nan 4.420 nan 0.000 0.264 22 P C 0.720 177.790 177.300 -0.383 0.000 1.179 22 P CA 0.340 63.230 63.100 -0.350 0.000 0.763 22 P CB 0.760 32.132 31.700 -0.548 0.000 0.806 23 A N 5.240 127.960 122.820 -0.167 0.000 1.908 23 A HA -0.178 4.142 4.320 0.000 0.000 0.218 23 A C 2.062 179.620 177.584 -0.043 0.000 1.181 23 A CA 1.734 53.726 52.037 -0.074 0.000 0.627 23 A CB -1.619 17.395 19.000 0.023 0.000 0.818 23 A HN 0.847 nan 8.150 nan 0.000 0.445 24 W N 0.034 121.332 121.300 -0.005 0.000 2.374 24 W HA -0.092 4.568 4.660 -0.000 0.000 0.288 24 W C 1.286 177.803 176.519 -0.004 0.000 1.218 24 W CA 1.300 58.643 57.345 -0.003 0.000 1.245 24 W CB -1.277 28.182 29.460 -0.002 0.000 1.126 24 W HN 0.126 nan 8.180 nan 0.000 0.545 25 V N 2.351 121.901 119.914 -0.606 0.000 2.490 25 V HA -0.340 3.780 4.120 0.000 0.000 0.250 25 V C 2.770 178.759 176.094 -0.176 0.000 1.061 25 V CA 2.060 64.050 62.300 -0.516 0.000 1.064 25 V CB -0.769 30.616 31.823 -0.730 0.000 0.670 25 V HN 0.090 nan 8.190 nan 0.000 0.461 26 M N -0.425 119.090 119.600 -0.141 0.000 2.067 26 M HA -0.115 4.365 4.480 0.000 0.000 0.260 26 M C 2.275 178.573 176.300 -0.004 0.000 1.069 26 M CA 1.960 57.221 55.300 -0.065 0.000 1.117 26 M CB -1.187 31.380 32.600 -0.055 0.000 1.334 26 M HN 0.279 nan 8.290 nan 0.000 0.407 27 L N -0.050 121.196 121.223 0.039 0.000 1.970 27 L HA -0.240 4.100 4.340 0.000 0.000 0.212 27 L C 2.702 179.615 176.870 0.072 0.000 1.071 27 L CA 1.547 56.425 54.840 0.062 0.000 0.751 27 L CB -1.008 41.107 42.059 0.093 0.000 0.889 27 L HN 0.328 nan 8.230 nan 0.000 0.432 28 K N 0.292 120.763 120.400 0.118 0.000 2.020 28 K HA -0.223 4.097 4.320 0.000 0.000 0.212 28 K C 1.929 178.572 176.600 0.071 0.000 1.050 28 K CA 2.293 58.654 56.287 0.124 0.000 0.929 28 K CB -0.191 32.444 32.500 0.225 0.000 0.714 28 K HN 0.468 nan 8.250 nan 0.000 0.443 29 T N -1.119 113.460 114.554 0.042 0.000 3.148 29 T HA -0.007 4.343 4.350 0.000 0.000 0.253 29 T C -0.186 174.522 174.700 0.015 0.000 1.134 29 T CA 0.431 62.543 62.100 0.020 0.000 1.051 29 T CB -0.262 68.602 68.868 -0.007 0.000 0.959 29 T HN 0.273 nan 8.240 nan 0.000 0.525 30 D N 2.568 122.980 120.400 0.020 0.000 2.740 30 D HA -0.173 4.467 4.640 0.000 0.000 0.231 30 D C 0.253 176.556 176.300 0.006 0.000 1.194 30 D CA 0.976 54.985 54.000 0.015 0.000 0.673 30 D CB -0.928 39.883 40.800 0.018 0.000 0.995 30 D HN 0.710 nan 8.370 nan 0.000 0.411 36 N N 2.640 121.166 118.700 -0.290 0.000 2.645 36 N HA 0.089 4.829 4.740 0.000 0.000 0.233 36 N C 0.156 175.557 175.510 -0.182 0.000 1.058 36 N CA 0.010 52.908 53.050 -0.254 0.000 0.942 36 N CB 0.411 38.822 38.487 -0.127 0.000 1.210 36 N HN 0.652 nan 8.380 nan 0.000 0.512 37 H N 1.336 120.393 119.070 -0.021 0.000 2.541 37 H HA -0.040 4.516 4.556 0.000 0.000 0.289 37 H C 0.570 175.892 175.328 -0.010 0.000 1.054 37 H CA 1.092 57.130 56.048 -0.015 0.000 1.250 37 H CB 0.576 30.329 29.762 -0.016 0.000 1.369 37 H HN 0.373 nan 8.280 nan 0.000 0.578 38 K N 0.884 121.323 120.400 0.066 0.000 2.498 38 K HA 0.143 4.463 4.320 0.000 0.000 0.207 38 K C -0.106 176.511 176.600 0.029 0.000 1.033 38 K CA -0.241 56.074 56.287 0.046 0.000 1.138 38 K CB 0.681 33.203 32.500 0.036 0.000 0.860 38 K HN 0.166 nan 8.250 nan 0.000 0.490 39 R N 1.965 122.478 120.500 0.022 0.000 2.458 39 R HA 0.063 4.403 4.340 0.000 0.000 0.303 39 R C 0.134 176.457 176.300 0.038 0.000 1.013 39 R CA 0.454 56.567 56.100 0.022 0.000 1.026 39 R CB 0.389 30.695 30.300 0.009 0.000 0.948 39 R HN 0.097 nan 8.270 nan 0.000 0.417 40 R N 1.719 122.252 120.500 0.055 0.000 2.803 40 R HA 0.256 4.596 4.340 0.000 0.000 0.276 40 R C -1.298 175.074 176.300 0.120 0.000 0.978 40 R CA -0.848 55.293 56.100 0.068 0.000 0.939 40 R CB 1.277 31.610 30.300 0.054 0.000 1.179 40 R HN 0.563 nan 8.270 nan 0.000 0.472 41 H N 3.220 122.273 119.070 -0.028 0.000 2.495 41 H HA 0.182 4.738 4.556 -0.000 0.000 0.348 41 H C 0.723 176.006 175.328 -0.075 0.000 1.113 41 H CA -0.881 55.117 56.048 -0.084 0.000 1.195 41 H CB 0.768 30.401 29.762 -0.214 0.000 1.521 41 H HN 0.711 nan 8.280 nan 0.000 0.509 42 W N 4.222 125.191 121.300 -0.551 0.000 2.342 42 W HA -0.131 4.529 4.660 0.000 0.000 0.297 42 W C 1.123 177.463 176.519 -0.298 0.000 1.213 42 W CA 0.951 58.081 57.345 -0.357 0.000 1.251 42 W CB -0.422 28.845 29.460 -0.321 0.000 1.136 42 W HN 0.551 nan 8.180 nan 0.000 0.526 43 R N 0.303 120.017 120.500 -1.309 0.000 2.055 43 R HA -0.006 4.334 4.340 0.000 0.000 0.221 43 R C 2.633 178.757 176.300 -0.293 0.000 1.154 43 R CA 0.636 56.233 56.100 -0.838 0.000 0.975 43 R CB -0.246 29.238 30.300 -1.361 0.000 0.869 43 R HN -0.237 nan 8.270 nan 0.000 0.437 44 R N 0.833 121.269 120.500 -0.106 0.000 2.152 44 R HA 0.046 4.386 4.340 0.000 0.000 0.232 44 R C 0.292 176.570 176.300 -0.036 0.000 1.117 44 R CA 0.759 56.834 56.100 -0.042 0.000 0.981 44 R CB -0.641 29.649 30.300 -0.017 0.000 0.870 44 R HN 0.322 nan 8.270 nan 0.000 0.451 45 N N 0.171 118.849 118.700 -0.037 0.000 2.592 45 N HA 0.122 4.862 4.740 0.000 0.000 0.292 45 N C -1.133 174.374 175.510 -0.005 0.000 1.260 45 N CA -0.460 52.583 53.050 -0.011 0.000 0.910 45 N CB 1.380 39.874 38.487 0.011 0.000 1.257 45 N HN -0.121 nan 8.380 nan 0.000 0.569 46 D N 0.305 120.710 120.400 0.008 0.000 2.863 46 D HA 0.214 4.854 4.640 0.000 0.000 0.245 46 D C -0.648 175.663 176.300 0.019 0.000 1.211 46 D CA -0.250 53.759 54.000 0.016 0.000 0.888 46 D CB 1.514 42.321 40.800 0.011 0.000 1.483 46 D HN 0.516 nan 8.370 nan 0.000 0.533 47 T N 0.885 115.453 114.554 0.024 0.000 2.849 47 T HA 0.453 4.803 4.350 0.000 0.000 0.276 47 T C 0.296 175.007 174.700 0.018 0.000 0.971 47 T CA -0.659 61.455 62.100 0.022 0.000 0.949 47 T CB 1.127 70.011 68.868 0.026 0.000 1.093 47 T HN 0.128 nan 8.240 nan 0.000 0.545 48 D N 0.589 120.998 120.400 0.015 0.000 2.354 48 D HA 0.482 5.122 4.640 0.000 0.000 0.247 48 D C 0.380 176.687 176.300 0.012 0.000 1.138 48 D CA 0.220 54.227 54.000 0.012 0.000 0.958 48 D CB 0.260 41.066 40.800 0.011 0.000 1.144 48 D HN 0.837 nan 8.370 nan 0.000 0.458 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440