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 3ccv_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 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 K N 1.347 121.745 120.400 -0.003 0.000 2.293 2 K HA 0.302 4.622 4.320 0.000 0.000 0.267 2 K C 0.075 176.674 176.600 -0.003 0.000 1.010 2 K CA -0.634 55.651 56.287 -0.003 0.000 0.875 2 K CB 2.044 34.542 32.500 -0.003 0.000 1.106 2 K HN 0.791 nan 8.250 nan 0.000 0.450 3 K N 0.281 120.679 120.400 -0.004 0.000 2.172 3 K HA 0.316 4.636 4.320 0.000 0.000 0.276 3 K C 0.245 176.844 176.600 -0.002 0.000 1.013 3 K CA -0.549 55.736 56.287 -0.003 0.000 0.913 3 K CB 1.102 33.600 32.500 -0.004 0.000 1.055 3 K HN 0.482 nan 8.250 nan 0.000 0.461 4 S N 1.605 117.304 115.700 -0.001 0.000 2.655 4 S HA 0.099 4.569 4.470 0.000 0.000 0.265 4 S C 1.006 175.605 174.600 -0.001 0.000 1.240 4 S CA -0.672 57.528 58.200 -0.001 0.000 0.986 4 S CB 1.400 64.601 63.200 0.000 0.000 0.985 4 S HN 0.863 nan 8.310 nan 0.000 0.562 5 K N 0.143 120.543 120.400 -0.000 0.000 2.057 5 K HA -0.097 4.223 4.320 0.000 0.000 0.207 5 K C 2.218 178.819 176.600 0.001 0.000 1.049 5 K CA 1.278 57.565 56.287 -0.000 0.000 0.931 5 K CB -0.863 31.637 32.500 -0.000 0.000 0.714 5 K HN 0.736 nan 8.250 nan 0.000 0.440 6 A N 0.440 123.261 122.820 0.001 0.000 1.898 6 A HA -0.118 4.202 4.320 0.000 0.000 0.216 6 A C 2.180 179.766 177.584 0.003 0.000 1.181 6 A CA 2.068 54.107 52.037 0.002 0.000 0.620 6 A CB -0.985 18.017 19.000 0.003 0.000 0.819 6 A HN 0.392 nan 8.150 nan 0.000 0.442 7 T N -0.440 114.115 114.554 0.002 0.000 2.759 7 T HA -0.159 4.191 4.350 0.000 0.000 0.269 7 T C 1.980 176.681 174.700 0.002 0.000 1.042 7 T CA 1.797 63.899 62.100 0.003 0.000 1.140 7 T CB -0.169 68.701 68.868 0.002 0.000 0.864 7 T HN 0.575 nan 8.240 nan 0.000 0.455 8 K N 0.842 121.243 120.400 0.001 0.000 2.057 8 K HA -0.078 4.242 4.320 0.000 0.000 0.207 8 K C 2.247 178.847 176.600 0.001 0.000 1.049 8 K CA 1.192 57.478 56.287 -0.001 0.000 0.931 8 K CB 0.015 32.514 32.500 -0.002 0.000 0.714 8 K HN 0.236 nan 8.250 nan 0.000 0.440 9 K N 0.069 120.471 120.400 0.002 0.000 2.097 9 K HA -0.136 4.184 4.320 0.000 0.000 0.206 9 K C 2.242 178.845 176.600 0.005 0.000 1.049 9 K CA 1.361 57.650 56.287 0.003 0.000 0.933 9 K CB -0.066 32.437 32.500 0.004 0.000 0.717 9 K HN 0.137 nan 8.250 nan 0.000 0.442 10 R N 0.788 121.291 120.500 0.006 0.000 2.066 10 R HA -0.035 4.305 4.340 0.000 0.000 0.232 10 R C 2.408 178.713 176.300 0.009 0.000 1.131 10 R CA 1.050 57.154 56.100 0.007 0.000 0.955 10 R CB -0.441 29.864 30.300 0.008 0.000 0.851 10 R HN 0.137 nan 8.270 nan 0.000 0.432 11 L N 0.429 121.656 121.223 0.007 0.000 2.127 11 L HA -0.193 4.147 4.340 0.000 0.000 0.211 11 L C 2.668 179.543 176.870 0.007 0.000 1.089 11 L CA 1.148 55.993 54.840 0.008 0.000 0.757 11 L CB -0.564 41.498 42.059 0.004 0.000 0.899 11 L HN 0.282 nan 8.230 nan 0.000 0.434 12 A N 0.099 122.922 122.820 0.005 0.000 1.858 12 A HA -0.268 4.052 4.320 0.000 0.000 0.216 12 A C 2.390 179.979 177.584 0.008 0.000 1.190 12 A CA 2.007 54.047 52.037 0.005 0.000 0.617 12 A CB -0.487 18.515 19.000 0.003 0.000 0.827 12 A HN 0.309 nan 8.150 nan 0.000 0.443 13 K N -0.327 120.079 120.400 0.009 0.000 2.032 13 K HA -0.139 4.181 4.320 0.000 0.000 0.209 13 K C 1.959 178.567 176.600 0.013 0.000 1.048 13 K CA 1.641 57.934 56.287 0.011 0.000 0.927 13 K CB -0.384 32.122 32.500 0.010 0.000 0.712 13 K HN 0.477 nan 8.250 nan 0.000 0.441 14 L N 0.732 121.964 121.223 0.014 0.000 2.043 14 L HA -0.244 4.096 4.340 0.000 0.000 0.212 14 L C 2.343 179.226 176.870 0.021 0.000 1.075 14 L CA 1.817 56.669 54.840 0.019 0.000 0.752 14 L CB -0.579 41.492 42.059 0.021 0.000 0.891 14 L HN 0.373 nan 8.230 nan 0.000 0.432 15 D N -0.192 120.219 120.400 0.019 0.000 2.144 15 D HA -0.228 4.412 4.640 0.000 0.000 0.199 15 D C 1.947 178.258 176.300 0.018 0.000 0.984 15 D CA 1.332 55.344 54.000 0.020 0.000 0.834 15 D CB -0.042 40.765 40.800 0.012 0.000 0.955 15 D HN 0.236 nan 8.370 nan 0.000 0.465 16 N N -0.724 117.984 118.700 0.014 0.000 2.216 16 N HA -0.128 4.612 4.740 0.000 0.000 0.183 16 N C 1.664 177.180 175.510 0.010 0.000 1.017 16 N CA 0.412 53.469 53.050 0.012 0.000 0.861 16 N CB 0.058 38.551 38.487 0.011 0.000 0.986 16 N HN 0.280 nan 8.380 nan 0.000 0.428 17 Q N 0.260 120.067 119.800 0.011 0.000 2.291 17 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 17 Q C 1.107 177.110 176.000 0.006 0.000 0.976 17 Q CA 0.749 56.556 55.803 0.007 0.000 0.875 17 Q CB -0.194 28.551 28.738 0.011 0.000 0.927 17 Q HN 0.444 nan 8.270 nan 0.000 0.450 18 N N 0.781 119.490 118.700 0.015 0.000 2.571 18 N HA -0.047 4.693 4.740 0.000 0.000 0.189 18 N C -0.150 175.367 175.510 0.013 0.000 1.154 18 N CA -0.213 52.850 53.050 0.022 0.000 0.907 18 N CB 0.342 38.853 38.487 0.040 0.000 0.977 18 N HN 0.156 nan 8.380 nan 0.000 0.449 19 S N -0.120 115.581 115.700 0.002 0.000 2.614 19 S HA 0.203 4.673 4.470 0.000 0.000 0.265 19 S C 0.261 174.844 174.600 -0.028 0.000 1.303 19 S CA -0.785 57.411 58.200 -0.007 0.000 1.000 19 S CB 2.051 65.248 63.200 -0.006 0.000 0.935 19 S HN 0.192 nan 8.310 nan 0.000 0.551 20 R N -0.229 120.249 120.500 -0.036 0.000 2.649 20 R HA 0.398 4.738 4.340 0.000 0.000 0.270 20 R C -0.927 175.314 176.300 -0.099 0.000 1.105 20 R CA -0.631 55.432 56.100 -0.062 0.000 1.193 20 R CB 0.333 30.602 30.300 -0.052 0.000 1.120 20 R HN 0.597 nan 8.270 nan 0.000 0.561 21 V N 5.219 125.055 119.914 -0.131 0.000 2.415 21 V HA 0.136 4.256 4.120 0.000 0.000 0.267 21 V C -1.712 174.245 176.094 -0.230 0.000 1.042 21 V CA -1.289 60.897 62.300 -0.191 0.000 1.000 21 V CB 0.412 32.120 31.823 -0.192 0.000 1.015 21 V HN 0.826 nan 8.190 nan 0.000 0.478 22 P HA -0.050 nan 4.420 nan 0.000 0.264 22 P C 0.864 177.946 177.300 -0.364 0.000 1.173 22 P CA 0.386 63.263 63.100 -0.371 0.000 0.761 22 P CB 0.791 32.104 31.700 -0.645 0.000 0.794 23 A N 5.081 127.809 122.820 -0.153 0.000 1.917 23 A HA -0.184 4.136 4.320 0.000 0.000 0.219 23 A C 2.028 179.612 177.584 -0.000 0.000 1.182 23 A CA 1.826 53.833 52.037 -0.050 0.000 0.633 23 A CB -1.605 17.416 19.000 0.035 0.000 0.819 23 A HN 0.864 nan 8.150 nan 0.000 0.448 24 W N -0.326 120.972 121.300 -0.003 0.000 2.465 24 W HA -0.015 4.645 4.660 -0.000 0.000 0.268 24 W C 1.164 177.682 176.519 -0.003 0.000 1.242 24 W CA 1.164 58.508 57.345 -0.002 0.000 1.248 24 W CB -0.979 28.480 29.460 -0.001 0.000 1.118 24 W HN 0.122 nan 8.180 nan 0.000 0.587 25 V N 2.242 121.917 119.914 -0.398 0.000 2.548 25 V HA -0.301 3.819 4.120 0.000 0.000 0.249 25 V C 2.739 178.771 176.094 -0.104 0.000 1.055 25 V CA 1.750 63.841 62.300 -0.348 0.000 1.065 25 V CB -0.641 30.822 31.823 -0.600 0.000 0.681 25 V HN 0.054 nan 8.190 nan 0.000 0.462 26 M N -0.481 119.063 119.600 -0.094 0.000 2.086 26 M HA -0.116 4.364 4.480 0.000 0.000 0.261 26 M C 2.236 178.544 176.300 0.013 0.000 1.067 26 M CA 1.906 57.182 55.300 -0.040 0.000 1.116 26 M CB -1.115 31.461 32.600 -0.040 0.000 1.348 26 M HN 0.281 nan 8.290 nan 0.000 0.407 27 L N -0.255 121.000 121.223 0.054 0.000 2.056 27 L HA -0.197 4.143 4.340 0.000 0.000 0.207 27 L C 2.673 179.594 176.870 0.085 0.000 1.078 27 L CA 1.218 56.102 54.840 0.074 0.000 0.749 27 L CB -0.719 41.401 42.059 0.101 0.000 0.901 27 L HN 0.334 nan 8.230 nan 0.000 0.433 28 K N 0.139 120.618 120.400 0.131 0.000 2.057 28 K HA -0.173 4.147 4.320 0.000 0.000 0.207 28 K C 1.938 178.587 176.600 0.082 0.000 1.049 28 K CA 1.914 58.283 56.287 0.136 0.000 0.931 28 K CB -0.015 32.632 32.500 0.245 0.000 0.714 28 K HN 0.400 nan 8.250 nan 0.000 0.440 29 T N -1.650 112.937 114.554 0.054 0.000 3.129 29 T HA 0.019 4.369 4.350 0.000 0.000 0.251 29 T C -0.086 174.627 174.700 0.023 0.000 1.117 29 T CA 0.276 62.394 62.100 0.030 0.000 1.034 29 T CB -0.076 68.796 68.868 0.008 0.000 0.968 29 T HN 0.216 nan 8.240 nan 0.000 0.526 30 D N 2.179 122.594 120.400 0.026 0.000 2.689 30 D HA -0.160 4.480 4.640 0.000 0.000 0.237 30 D C 0.246 176.552 176.300 0.011 0.000 1.148 30 D CA 1.004 55.016 54.000 0.020 0.000 0.656 30 D CB -1.127 39.685 40.800 0.021 0.000 1.050 30 D HN 0.726 nan 8.370 nan 0.000 0.426 36 N N 1.962 120.454 118.700 -0.346 0.000 2.558 36 N HA 0.102 4.842 4.740 0.000 0.000 0.233 36 N C 0.177 175.546 175.510 -0.235 0.000 1.038 36 N CA -0.105 52.776 53.050 -0.280 0.000 0.934 36 N CB 0.442 38.845 38.487 -0.141 0.000 1.175 36 N HN 0.541 nan 8.380 nan 0.000 0.512 37 H N 1.401 120.460 119.070 -0.019 0.000 2.567 37 H HA 0.060 4.616 4.556 0.000 0.000 0.276 37 H C 0.403 175.726 175.328 -0.009 0.000 1.016 37 H CA 0.842 56.882 56.048 -0.014 0.000 1.186 37 H CB 0.537 30.291 29.762 -0.014 0.000 1.351 37 H HN 0.394 nan 8.280 nan 0.000 0.605 38 K N 0.907 121.341 120.400 0.056 0.000 2.514 38 K HA 0.162 4.482 4.320 0.000 0.000 0.207 38 K C -0.179 176.437 176.600 0.026 0.000 1.035 38 K CA -0.235 56.077 56.287 0.042 0.000 1.113 38 K CB 0.715 33.235 32.500 0.033 0.000 0.846 38 K HN 0.169 nan 8.250 nan 0.000 0.491 39 R N 2.078 122.590 120.500 0.019 0.000 2.404 39 R HA 0.086 4.426 4.340 0.000 0.000 0.315 39 R C 0.033 176.357 176.300 0.040 0.000 1.032 39 R CA 0.235 56.348 56.100 0.022 0.000 0.992 39 R CB 0.369 30.675 30.300 0.009 0.000 0.959 39 R HN 0.067 nan 8.270 nan 0.000 0.428 40 R N 2.478 123.012 120.500 0.056 0.000 2.494 40 R HA 0.159 4.499 4.340 0.000 0.000 0.305 40 R C -1.168 175.200 176.300 0.113 0.000 0.959 40 R CA -0.792 55.349 56.100 0.068 0.000 0.864 40 R CB 1.004 31.335 30.300 0.052 0.000 1.159 40 R HN 0.544 nan 8.270 nan 0.000 0.446 41 H N 4.663 123.721 119.070 -0.020 0.000 2.473 41 H HA 0.117 4.673 4.556 -0.000 0.000 0.327 41 H C 0.988 176.280 175.328 -0.059 0.000 1.105 41 H CA -0.544 55.468 56.048 -0.060 0.000 1.280 41 H CB 0.686 30.338 29.762 -0.182 0.000 1.450 41 H HN 0.734 nan 8.280 nan 0.000 0.492 42 W N 4.655 125.662 121.300 -0.487 0.000 2.321 42 W HA -0.193 4.467 4.660 0.000 0.000 0.306 42 W C 1.200 177.573 176.519 -0.242 0.000 1.217 42 W CA 1.147 58.295 57.345 -0.328 0.000 1.257 42 W CB -0.496 28.773 29.460 -0.318 0.000 1.145 42 W HN 0.569 nan 8.180 nan 0.000 0.509 43 R N 0.312 120.090 120.500 -1.202 0.000 2.048 43 R HA -0.034 4.306 4.340 0.000 0.000 0.224 43 R C 2.774 178.907 176.300 -0.278 0.000 1.163 43 R CA 0.752 56.372 56.100 -0.799 0.000 0.956 43 R CB -0.309 29.218 30.300 -1.288 0.000 0.849 43 R HN -0.200 nan 8.270 nan 0.000 0.435 44 R N 0.951 121.389 120.500 -0.104 0.000 2.103 44 R HA -0.034 4.306 4.340 0.000 0.000 0.242 44 R C 0.690 176.969 176.300 -0.035 0.000 1.142 44 R CA 1.041 57.111 56.100 -0.049 0.000 0.960 44 R CB -0.887 29.388 30.300 -0.041 0.000 0.858 44 R HN 0.356 nan 8.270 nan 0.000 0.439 45 N N 0.625 119.315 118.700 -0.016 0.000 2.476 45 N HA 0.094 4.834 4.740 0.000 0.000 0.287 45 N C -0.923 174.586 175.510 -0.000 0.000 1.262 45 N CA -0.296 52.754 53.050 -0.001 0.000 0.980 45 N CB 0.874 39.374 38.487 0.021 0.000 1.163 45 N HN -0.060 nan 8.380 nan 0.000 0.592 46 D N -0.626 119.780 120.400 0.010 0.000 2.936 46 D HA 0.219 4.859 4.640 0.000 0.000 0.238 46 D C -0.548 175.763 176.300 0.020 0.000 1.248 46 D CA -0.484 53.525 54.000 0.016 0.000 0.903 46 D CB 1.184 41.990 40.800 0.010 0.000 1.544 46 D HN 0.472 nan 8.370 nan 0.000 0.543 47 T N 0.754 115.323 114.554 0.025 0.000 2.814 47 T HA 0.465 4.815 4.350 0.000 0.000 0.284 47 T C 0.344 175.055 174.700 0.018 0.000 0.998 47 T CA -0.607 61.507 62.100 0.023 0.000 0.935 47 T CB 0.856 69.740 68.868 0.026 0.000 1.167 47 T HN 0.176 nan 8.240 nan 0.000 0.545 48 D N 0.183 120.593 120.400 0.016 0.000 2.451 48 D HA 0.471 5.111 4.640 0.000 0.000 0.259 48 D C 0.327 176.635 176.300 0.012 0.000 1.201 48 D CA -0.001 54.007 54.000 0.013 0.000 1.028 48 D CB 0.136 40.942 40.800 0.011 0.000 1.095 48 D HN 0.871 nan 8.370 nan 0.000 0.539 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 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440