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 3cma_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 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 0.923 121.321 120.400 -0.004 0.000 2.235 2 K HA 0.381 4.701 4.320 0.000 0.000 0.266 2 K C -0.076 176.522 176.600 -0.004 0.000 0.980 2 K CA -0.654 55.630 56.287 -0.005 0.000 0.849 2 K CB 2.126 34.624 32.500 -0.004 0.000 1.098 2 K HN 0.805 nan 8.250 nan 0.000 0.445 3 K N -0.149 120.248 120.400 -0.005 0.000 2.138 3 K HA 0.387 4.707 4.320 0.000 0.000 0.263 3 K C 0.163 176.761 176.600 -0.003 0.000 0.965 3 K CA -0.602 55.683 56.287 -0.004 0.000 0.868 3 K CB 1.265 33.762 32.500 -0.005 0.000 1.083 3 K HN 0.521 nan 8.250 nan 0.000 0.443 4 S N 1.324 117.024 115.700 -0.001 0.000 2.655 4 S HA 0.085 4.555 4.470 0.000 0.000 0.265 4 S C 1.013 175.612 174.600 -0.001 0.000 1.240 4 S CA -0.597 57.602 58.200 -0.001 0.000 0.986 4 S CB 1.399 64.599 63.200 0.000 0.000 0.985 4 S HN 0.885 nan 8.310 nan 0.000 0.562 5 K N 0.230 120.630 120.400 -0.001 0.000 2.097 5 K HA -0.092 4.228 4.320 0.000 0.000 0.206 5 K C 2.156 178.756 176.600 0.001 0.000 1.049 5 K CA 1.262 57.549 56.287 -0.001 0.000 0.933 5 K CB -0.824 31.675 32.500 -0.000 0.000 0.717 5 K HN 0.731 nan 8.250 nan 0.000 0.442 6 A N 0.440 123.261 122.820 0.001 0.000 1.873 6 A HA -0.105 4.215 4.320 0.000 0.000 0.215 6 A C 2.191 179.777 177.584 0.003 0.000 1.186 6 A CA 2.013 54.052 52.037 0.002 0.000 0.616 6 A CB -1.069 17.932 19.000 0.003 0.000 0.823 6 A HN 0.394 nan 8.150 nan 0.000 0.442 7 T N -0.244 114.311 114.554 0.002 0.000 2.699 7 T HA -0.210 4.140 4.350 0.000 0.000 0.268 7 T C 1.980 176.681 174.700 0.002 0.000 1.036 7 T CA 1.972 64.074 62.100 0.003 0.000 1.147 7 T CB -0.218 68.651 68.868 0.002 0.000 0.862 7 T HN 0.596 nan 8.240 nan 0.000 0.446 8 K N 0.763 121.163 120.400 0.000 0.000 2.097 8 K HA -0.090 4.230 4.320 0.000 0.000 0.206 8 K C 2.242 178.842 176.600 0.001 0.000 1.049 8 K CA 1.222 57.508 56.287 -0.001 0.000 0.933 8 K CB 0.010 32.508 32.500 -0.003 0.000 0.717 8 K HN 0.251 nan 8.250 nan 0.000 0.442 9 K N 0.102 120.504 120.400 0.002 0.000 2.026 9 K HA -0.126 4.194 4.320 0.000 0.000 0.208 9 K C 2.267 178.870 176.600 0.005 0.000 1.048 9 K CA 1.473 57.763 56.287 0.004 0.000 0.929 9 K CB -0.090 32.412 32.500 0.004 0.000 0.713 9 K HN 0.128 nan 8.250 nan 0.000 0.439 10 R N 0.814 121.318 120.500 0.006 0.000 2.081 10 R HA -0.053 4.287 4.340 0.000 0.000 0.235 10 R C 2.417 178.723 176.300 0.009 0.000 1.131 10 R CA 1.056 57.160 56.100 0.008 0.000 0.960 10 R CB -0.430 29.874 30.300 0.008 0.000 0.856 10 R HN 0.161 nan 8.270 nan 0.000 0.436 11 L N 0.295 121.522 121.223 0.007 0.000 2.042 11 L HA -0.200 4.140 4.340 0.000 0.000 0.210 11 L C 2.677 179.552 176.870 0.008 0.000 1.076 11 L CA 1.265 56.109 54.840 0.008 0.000 0.749 11 L CB -0.577 41.484 42.059 0.003 0.000 0.893 11 L HN 0.278 nan 8.230 nan 0.000 0.432 12 A N 0.050 122.873 122.820 0.005 0.000 1.877 12 A HA -0.275 4.045 4.320 0.000 0.000 0.216 12 A C 2.380 179.969 177.584 0.009 0.000 1.186 12 A CA 2.057 54.097 52.037 0.006 0.000 0.620 12 A CB -0.484 18.518 19.000 0.004 0.000 0.822 12 A HN 0.345 nan 8.150 nan 0.000 0.443 13 K N -0.257 120.149 120.400 0.010 0.000 2.009 13 K HA -0.135 4.185 4.320 0.000 0.000 0.210 13 K C 1.955 178.564 176.600 0.015 0.000 1.049 13 K CA 1.652 57.946 56.287 0.012 0.000 0.929 13 K CB -0.380 32.127 32.500 0.012 0.000 0.714 13 K HN 0.469 nan 8.250 nan 0.000 0.440 14 L N 0.885 122.118 121.223 0.016 0.000 2.012 14 L HA -0.241 4.099 4.340 0.000 0.000 0.210 14 L C 2.402 179.286 176.870 0.024 0.000 1.073 14 L CA 1.860 56.712 54.840 0.021 0.000 0.748 14 L CB -0.646 41.427 42.059 0.023 0.000 0.891 14 L HN 0.404 nan 8.230 nan 0.000 0.431 15 D N -0.135 120.278 120.400 0.022 0.000 2.182 15 D HA -0.242 4.398 4.640 0.000 0.000 0.201 15 D C 1.887 178.201 176.300 0.023 0.000 0.986 15 D CA 1.544 55.559 54.000 0.025 0.000 0.847 15 D CB -0.051 40.759 40.800 0.016 0.000 0.942 15 D HN 0.274 nan 8.370 nan 0.000 0.467 16 N N -0.992 117.719 118.700 0.018 0.000 2.135 16 N HA -0.150 4.590 4.740 0.000 0.000 0.186 16 N C 1.781 177.300 175.510 0.015 0.000 1.027 16 N CA 0.563 53.623 53.050 0.016 0.000 0.849 16 N CB 0.048 38.544 38.487 0.015 0.000 1.002 16 N HN 0.267 nan 8.380 nan 0.000 0.425 17 Q N 0.368 120.177 119.800 0.015 0.000 2.170 17 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 17 Q C 0.577 176.583 176.000 0.011 0.000 0.976 17 Q CA 0.702 56.512 55.803 0.011 0.000 0.858 17 Q CB -0.438 28.308 28.738 0.014 0.000 0.907 17 Q HN 0.395 nan 8.270 nan 0.000 0.433 18 N N 1.591 120.304 118.700 0.021 0.000 3.127 18 N HA -0.009 4.731 4.740 0.000 0.000 0.317 18 N C -0.997 174.527 175.510 0.023 0.000 1.242 18 N CA -0.400 52.667 53.050 0.028 0.000 1.203 18 N CB 0.205 38.720 38.487 0.047 0.000 1.462 18 N HN 0.153 nan 8.380 nan 0.000 0.546 19 S N -0.034 115.670 115.700 0.006 0.000 2.667 19 S HA 0.479 4.949 4.470 0.000 0.000 0.292 19 S C -0.293 174.292 174.600 -0.025 0.000 1.126 19 S CA -1.083 57.115 58.200 -0.002 0.000 0.881 19 S CB 2.104 65.303 63.200 -0.002 0.000 1.132 19 S HN 0.329 nan 8.310 nan 0.000 0.492 20 R N 0.166 120.647 120.500 -0.032 0.000 2.738 20 R HA 0.470 4.810 4.340 0.000 0.000 0.268 20 R C -0.855 175.387 176.300 -0.095 0.000 1.062 20 R CA -0.196 55.869 56.100 -0.058 0.000 1.158 20 R CB 0.198 30.469 30.300 -0.049 0.000 1.046 20 R HN 0.592 nan 8.270 nan 0.000 0.493 21 V N 6.433 126.269 119.914 -0.129 0.000 2.470 21 V HA 0.206 4.326 4.120 0.000 0.000 0.276 21 V C -1.704 174.250 176.094 -0.233 0.000 1.040 21 V CA -1.370 60.818 62.300 -0.187 0.000 1.008 21 V CB 0.685 32.389 31.823 -0.198 0.000 0.990 21 V HN 0.896 nan 8.190 nan 0.000 0.477 22 P HA -0.061 nan 4.420 nan 0.000 0.261 22 P C 0.729 177.761 177.300 -0.447 0.000 1.165 22 P CA 0.427 63.268 63.100 -0.431 0.000 0.759 22 P CB 0.766 32.009 31.700 -0.763 0.000 0.772 23 A N 5.978 128.666 122.820 -0.220 0.000 1.892 23 A HA -0.181 4.139 4.320 0.000 0.000 0.218 23 A C 2.029 179.575 177.584 -0.063 0.000 1.188 23 A CA 1.767 53.745 52.037 -0.099 0.000 0.631 23 A CB -1.678 17.328 19.000 0.010 0.000 0.822 23 A HN 0.843 nan 8.150 nan 0.000 0.447 24 W N -0.174 121.123 121.300 -0.005 0.000 2.387 24 W HA -0.066 4.594 4.660 -0.000 0.000 0.272 24 W C 1.197 177.713 176.519 -0.005 0.000 1.224 24 W CA 1.232 58.575 57.345 -0.004 0.000 1.210 24 W CB -1.140 28.318 29.460 -0.003 0.000 1.125 24 W HN 0.136 nan 8.180 nan 0.000 0.572 25 V N 2.138 121.772 119.914 -0.467 0.000 2.667 25 V HA -0.298 3.822 4.120 0.000 0.000 0.252 25 V C 2.753 178.765 176.094 -0.136 0.000 1.065 25 V CA 1.675 63.739 62.300 -0.394 0.000 1.083 25 V CB -0.623 30.794 31.823 -0.676 0.000 0.692 25 V HN 0.060 nan 8.190 nan 0.000 0.468 26 M N -0.446 119.081 119.600 -0.120 0.000 2.067 26 M HA -0.136 4.344 4.480 0.000 0.000 0.260 26 M C 2.248 178.548 176.300 -0.000 0.000 1.069 26 M CA 1.985 57.250 55.300 -0.058 0.000 1.117 26 M CB -1.096 31.473 32.600 -0.051 0.000 1.334 26 M HN 0.281 nan 8.290 nan 0.000 0.407 27 L N -0.140 121.108 121.223 0.042 0.000 1.976 27 L HA -0.231 4.109 4.340 0.000 0.000 0.209 27 L C 2.687 179.603 176.870 0.077 0.000 1.071 27 L CA 1.448 56.328 54.840 0.066 0.000 0.746 27 L CB -0.883 41.235 42.059 0.098 0.000 0.890 27 L HN 0.307 nan 8.230 nan 0.000 0.432 28 K N 0.087 120.562 120.400 0.126 0.000 2.034 28 K HA -0.231 4.089 4.320 0.000 0.000 0.214 28 K C 1.853 178.498 176.600 0.075 0.000 1.051 28 K CA 2.170 58.534 56.287 0.128 0.000 0.931 28 K CB -0.193 32.442 32.500 0.225 0.000 0.715 28 K HN 0.441 nan 8.250 nan 0.000 0.446 29 T N -1.006 113.576 114.554 0.048 0.000 3.252 29 T HA 0.002 4.352 4.350 0.000 0.000 0.250 29 T C -0.316 174.395 174.700 0.018 0.000 1.123 29 T CA 0.219 62.334 62.100 0.025 0.000 1.006 29 T CB -0.290 68.579 68.868 0.002 0.000 0.992 29 T HN 0.226 nan 8.240 nan 0.000 0.547 30 D N 2.623 123.037 120.400 0.024 0.000 2.886 30 D HA -0.168 4.472 4.640 0.000 0.000 0.221 30 D C 0.341 176.646 176.300 0.008 0.000 1.227 30 D CA 0.974 54.985 54.000 0.019 0.000 0.746 30 D CB -0.766 40.046 40.800 0.019 0.000 0.935 30 D HN 0.718 nan 8.370 nan 0.000 0.399 36 N N 2.828 121.372 118.700 -0.261 0.000 2.482 36 N HA 0.051 4.791 4.740 0.000 0.000 0.242 36 N C 0.063 175.484 175.510 -0.148 0.000 1.100 36 N CA 0.126 53.054 53.050 -0.203 0.000 0.946 36 N CB 0.457 38.882 38.487 -0.103 0.000 1.227 36 N HN 0.637 nan 8.380 nan 0.000 0.508 37 H N 1.858 120.914 119.070 -0.022 0.000 2.570 37 H HA 0.024 4.580 4.556 0.000 0.000 0.280 37 H C 0.504 175.825 175.328 -0.011 0.000 1.038 37 H CA 0.822 56.860 56.048 -0.017 0.000 1.186 37 H CB 0.595 30.347 29.762 -0.017 0.000 1.339 37 H HN 0.440 nan 8.280 nan 0.000 0.615 38 K N 0.400 120.844 120.400 0.073 0.000 2.501 38 K HA 0.144 4.464 4.320 0.000 0.000 0.204 38 K C -0.090 176.531 176.600 0.034 0.000 1.067 38 K CA -0.252 56.066 56.287 0.051 0.000 1.060 38 K CB 1.013 33.536 32.500 0.039 0.000 0.873 38 K HN 0.129 nan 8.250 nan 0.000 0.540 39 R N 2.287 122.802 120.500 0.025 0.000 2.473 39 R HA 0.033 4.373 4.340 0.000 0.000 0.315 39 R C 0.207 176.532 176.300 0.042 0.000 0.972 39 R CA 0.455 56.571 56.100 0.027 0.000 1.047 39 R CB 0.294 30.602 30.300 0.013 0.000 0.932 39 R HN 0.103 nan 8.270 nan 0.000 0.411 40 R N 1.712 122.246 120.500 0.057 0.000 2.720 40 R HA 0.235 4.575 4.340 0.000 0.000 0.272 40 R C -1.112 175.260 176.300 0.120 0.000 0.991 40 R CA -0.784 55.358 56.100 0.069 0.000 1.010 40 R CB 1.132 31.465 30.300 0.055 0.000 1.141 40 R HN 0.555 nan 8.270 nan 0.000 0.494 41 H N 3.198 122.252 119.070 -0.026 0.000 2.529 41 H HA 0.151 4.707 4.556 -0.000 0.000 0.348 41 H C 0.744 176.026 175.328 -0.077 0.000 1.079 41 H CA -0.912 55.089 56.048 -0.080 0.000 1.198 41 H CB 0.721 30.359 29.762 -0.207 0.000 1.521 41 H HN 0.728 nan 8.280 nan 0.000 0.514 42 W N 4.494 125.489 121.300 -0.509 0.000 2.305 42 W HA -0.211 4.449 4.660 0.000 0.000 0.308 42 W C 1.077 177.412 176.519 -0.305 0.000 1.226 42 W CA 1.299 58.431 57.345 -0.355 0.000 1.253 42 W CB -0.460 28.803 29.460 -0.328 0.000 1.146 42 W HN 0.557 nan 8.180 nan 0.000 0.507 43 R N 0.276 119.945 120.500 -1.386 0.000 2.057 43 R HA -0.036 4.304 4.340 0.000 0.000 0.224 43 R C 2.713 178.829 176.300 -0.306 0.000 1.136 43 R CA 0.703 56.251 56.100 -0.921 0.000 0.968 43 R CB -0.202 29.169 30.300 -1.548 0.000 0.863 43 R HN -0.178 nan 8.270 nan 0.000 0.433 44 R N 0.894 121.348 120.500 -0.077 0.000 2.073 44 R HA 0.008 4.348 4.340 0.000 0.000 0.234 44 R C 0.861 177.142 176.300 -0.033 0.000 1.134 44 R CA 1.028 57.109 56.100 -0.033 0.000 0.952 44 R CB -0.888 29.403 30.300 -0.015 0.000 0.850 44 R HN 0.333 nan 8.270 nan 0.000 0.433 45 N N 0.433 119.121 118.700 -0.020 0.000 2.531 45 N HA 0.099 4.839 4.740 0.000 0.000 0.301 45 N C -0.845 174.663 175.510 -0.003 0.000 1.310 45 N CA -0.269 52.778 53.050 -0.004 0.000 0.949 45 N CB 0.509 39.005 38.487 0.017 0.000 1.111 45 N HN -0.063 nan 8.380 nan 0.000 0.565 46 D N -0.279 120.127 120.400 0.010 0.000 2.419 46 D HA 0.124 4.764 4.640 0.000 0.000 0.219 46 D C -0.334 175.978 176.300 0.020 0.000 1.349 46 D CA -0.389 53.621 54.000 0.017 0.000 0.964 46 D CB 0.657 41.464 40.800 0.012 0.000 1.463 46 D HN 0.485 nan 8.370 nan 0.000 0.573 47 T N 0.879 115.449 114.554 0.026 0.000 2.750 47 T HA 0.280 4.630 4.350 0.000 0.000 0.351 47 T C 0.386 175.096 174.700 0.018 0.000 1.082 47 T CA -0.309 61.805 62.100 0.023 0.000 1.022 47 T CB 0.478 69.362 68.868 0.026 0.000 1.249 47 T HN 0.197 nan 8.240 nan 0.000 0.520 48 D N 0.368 120.778 120.400 0.016 0.000 2.387 48 D HA 0.568 5.208 4.640 0.000 0.000 0.255 48 D C 0.160 176.467 176.300 0.012 0.000 1.081 48 D CA -0.063 53.945 54.000 0.013 0.000 0.994 48 D CB 0.641 41.448 40.800 0.011 0.000 1.127 48 D HN 0.848 nan 8.370 nan 0.000 0.513 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