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 3cce_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 45.098 45.100 -0.004 0.000 0.502 2 K N 1.318 121.715 120.400 -0.004 0.000 2.316 2 K HA 0.271 4.591 4.320 0.000 0.000 0.267 2 K C -0.022 176.576 176.600 -0.004 0.000 1.025 2 K CA -0.611 55.673 56.287 -0.005 0.000 0.896 2 K CB 1.847 34.345 32.500 -0.004 0.000 1.124 2 K HN 0.765 nan 8.250 nan 0.000 0.451 3 K N 0.528 120.925 120.400 -0.005 0.000 2.234 3 K HA 0.254 4.574 4.320 0.000 0.000 0.282 3 K C 0.333 176.931 176.600 -0.003 0.000 1.039 3 K CA -0.481 55.804 56.287 -0.004 0.000 0.928 3 K CB 0.994 33.491 32.500 -0.005 0.000 1.039 3 K HN 0.454 nan 8.250 nan 0.000 0.470 4 S N 1.967 117.665 115.700 -0.002 0.000 2.641 4 S HA 0.048 4.518 4.470 0.000 0.000 0.261 4 S C 1.019 175.618 174.600 -0.001 0.000 1.257 4 S CA -0.553 57.646 58.200 -0.001 0.000 0.983 4 S CB 1.223 64.423 63.200 -0.000 0.000 0.990 4 S HN 0.867 nan 8.310 nan 0.000 0.572 5 K N 0.038 120.437 120.400 -0.001 0.000 2.097 5 K HA -0.058 4.262 4.320 0.000 0.000 0.205 5 K C 2.187 178.787 176.600 0.000 0.000 1.050 5 K CA 1.148 57.435 56.287 -0.001 0.000 0.938 5 K CB -0.790 31.710 32.500 -0.001 0.000 0.718 5 K HN 0.729 nan 8.250 nan 0.000 0.442 6 A N 0.401 123.221 122.820 0.001 0.000 1.897 6 A HA -0.090 4.230 4.320 0.000 0.000 0.215 6 A C 2.150 179.735 177.584 0.002 0.000 1.181 6 A CA 1.890 53.928 52.037 0.002 0.000 0.620 6 A CB -0.911 18.090 19.000 0.002 0.000 0.821 6 A HN 0.355 nan 8.150 nan 0.000 0.443 7 T N -0.247 114.308 114.554 0.002 0.000 2.759 7 T HA -0.178 4.172 4.350 0.000 0.000 0.269 7 T C 1.974 176.675 174.700 0.002 0.000 1.042 7 T CA 1.894 63.995 62.100 0.002 0.000 1.140 7 T CB -0.186 68.683 68.868 0.002 0.000 0.864 7 T HN 0.615 nan 8.240 nan 0.000 0.455 8 K N 0.850 121.250 120.400 -0.000 0.000 2.097 8 K HA -0.064 4.256 4.320 0.000 0.000 0.205 8 K C 2.220 178.820 176.600 -0.000 0.000 1.050 8 K CA 1.216 57.502 56.287 -0.002 0.000 0.938 8 K CB 0.017 32.515 32.500 -0.003 0.000 0.718 8 K HN 0.199 nan 8.250 nan 0.000 0.442 9 K N 0.092 120.493 120.400 0.001 0.000 2.057 9 K HA -0.105 4.215 4.320 0.000 0.000 0.207 9 K C 2.243 178.846 176.600 0.004 0.000 1.049 9 K CA 1.459 57.748 56.287 0.003 0.000 0.931 9 K CB -0.028 32.474 32.500 0.003 0.000 0.714 9 K HN 0.122 nan 8.250 nan 0.000 0.440 10 R N 0.644 121.147 120.500 0.005 0.000 2.075 10 R HA -0.042 4.298 4.340 0.000 0.000 0.232 10 R C 2.338 178.643 176.300 0.007 0.000 1.126 10 R CA 1.022 57.126 56.100 0.007 0.000 0.963 10 R CB -0.344 29.960 30.300 0.007 0.000 0.858 10 R HN 0.149 nan 8.270 nan 0.000 0.435 11 L N 0.228 121.454 121.223 0.006 0.000 2.083 11 L HA -0.173 4.167 4.340 0.000 0.000 0.209 11 L C 2.676 179.550 176.870 0.006 0.000 1.083 11 L CA 1.184 56.027 54.840 0.006 0.000 0.752 11 L CB -0.587 41.474 42.059 0.002 0.000 0.899 11 L HN 0.265 nan 8.230 nan 0.000 0.433 12 A N 0.153 122.975 122.820 0.004 0.000 1.877 12 A HA -0.276 4.044 4.320 0.000 0.000 0.216 12 A C 2.386 179.974 177.584 0.007 0.000 1.186 12 A CA 2.070 54.109 52.037 0.004 0.000 0.620 12 A CB -0.485 18.516 19.000 0.003 0.000 0.822 12 A HN 0.317 nan 8.150 nan 0.000 0.443 13 K N -0.389 120.016 120.400 0.008 0.000 2.063 13 K HA -0.099 4.221 4.320 0.000 0.000 0.208 13 K C 1.916 178.523 176.600 0.011 0.000 1.048 13 K CA 1.465 57.757 56.287 0.009 0.000 0.928 13 K CB -0.327 32.179 32.500 0.009 0.000 0.713 13 K HN 0.485 nan 8.250 nan 0.000 0.442 14 L N 0.634 121.864 121.223 0.013 0.000 2.046 14 L HA -0.214 4.126 4.340 0.000 0.000 0.208 14 L C 2.261 179.143 176.870 0.020 0.000 1.077 14 L CA 1.683 56.534 54.840 0.017 0.000 0.747 14 L CB -0.500 41.571 42.059 0.019 0.000 0.896 14 L HN 0.352 nan 8.230 nan 0.000 0.432 15 D N -0.081 120.330 120.400 0.018 0.000 2.144 15 D HA -0.240 4.400 4.640 0.000 0.000 0.199 15 D C 1.965 178.276 176.300 0.018 0.000 0.984 15 D CA 1.297 55.309 54.000 0.020 0.000 0.834 15 D CB -0.042 40.766 40.800 0.012 0.000 0.955 15 D HN 0.194 nan 8.370 nan 0.000 0.465 16 N N -0.596 118.112 118.700 0.013 0.000 2.270 16 N HA -0.134 4.606 4.740 0.000 0.000 0.181 16 N C 1.609 177.124 175.510 0.008 0.000 1.016 16 N CA 0.473 53.529 53.050 0.011 0.000 0.870 16 N CB 0.058 38.551 38.487 0.010 0.000 0.979 16 N HN 0.320 nan 8.380 nan 0.000 0.431 17 Q N 0.180 119.985 119.800 0.009 0.000 2.291 17 Q HA -0.055 4.285 4.340 0.000 0.000 0.206 17 Q C 0.981 176.982 176.000 0.001 0.000 0.976 17 Q CA 0.871 56.677 55.803 0.004 0.000 0.875 17 Q CB -0.151 28.591 28.738 0.008 0.000 0.927 17 Q HN 0.413 nan 8.270 nan 0.000 0.450 18 N N 0.396 119.103 118.700 0.012 0.000 2.571 18 N HA -0.050 4.690 4.740 0.000 0.000 0.189 18 N C -0.253 175.262 175.510 0.009 0.000 1.154 18 N CA -0.088 52.973 53.050 0.018 0.000 0.907 18 N CB 0.355 38.865 38.487 0.038 0.000 0.977 18 N HN 0.147 nan 8.380 nan 0.000 0.449 19 S N -0.228 115.470 115.700 -0.002 0.000 2.603 19 S HA 0.173 4.643 4.470 0.000 0.000 0.268 19 S C 0.270 174.850 174.600 -0.033 0.000 1.317 19 S CA -0.826 57.368 58.200 -0.011 0.000 1.012 19 S CB 1.845 65.039 63.200 -0.010 0.000 0.926 19 S HN 0.188 nan 8.310 nan 0.000 0.539 20 R N 0.144 120.620 120.500 -0.040 0.000 2.577 20 R HA 0.367 4.707 4.340 0.000 0.000 0.269 20 R C -0.843 175.394 176.300 -0.104 0.000 1.084 20 R CA -0.658 55.403 56.100 -0.066 0.000 1.163 20 R CB 0.379 30.646 30.300 -0.055 0.000 1.100 20 R HN 0.616 nan 8.270 nan 0.000 0.547 21 V N 5.732 125.565 119.914 -0.136 0.000 2.425 21 V HA 0.076 4.196 4.120 0.000 0.000 0.276 21 V C -1.671 174.286 176.094 -0.228 0.000 1.017 21 V CA -1.058 61.126 62.300 -0.194 0.000 1.062 21 V CB 0.094 31.799 31.823 -0.197 0.000 0.997 21 V HN 0.818 nan 8.190 nan 0.000 0.476 22 P HA -0.060 nan 4.420 nan 0.000 0.264 22 P C 0.924 178.003 177.300 -0.369 0.000 1.173 22 P CA 0.516 63.408 63.100 -0.346 0.000 0.761 22 P CB 0.759 32.142 31.700 -0.527 0.000 0.794 23 A N 5.439 128.162 122.820 -0.161 0.000 1.915 23 A HA -0.204 4.116 4.320 0.000 0.000 0.220 23 A C 2.082 179.656 177.584 -0.016 0.000 1.198 23 A CA 2.181 54.184 52.037 -0.056 0.000 0.647 23 A CB -1.762 17.262 19.000 0.039 0.000 0.825 23 A HN 0.859 nan 8.150 nan 0.000 0.456 24 W N -0.141 121.157 121.300 -0.004 0.000 2.374 24 W HA -0.062 4.598 4.660 -0.000 0.000 0.288 24 W C 1.400 177.918 176.519 -0.003 0.000 1.218 24 W CA 1.252 58.596 57.345 -0.003 0.000 1.245 24 W CB -1.326 28.133 29.460 -0.002 0.000 1.126 24 W HN 0.130 nan 8.180 nan 0.000 0.545 25 V N 2.297 121.915 119.914 -0.493 0.000 2.469 25 V HA -0.350 3.770 4.120 0.000 0.000 0.251 25 V C 2.781 178.799 176.094 -0.127 0.000 1.064 25 V CA 2.087 64.143 62.300 -0.406 0.000 1.066 25 V CB -0.795 30.641 31.823 -0.645 0.000 0.667 25 V HN 0.100 nan 8.190 nan 0.000 0.461 26 M N -0.668 118.866 119.600 -0.110 0.000 2.086 26 M HA -0.107 4.373 4.480 0.000 0.000 0.261 26 M C 2.223 178.530 176.300 0.011 0.000 1.067 26 M CA 1.914 57.186 55.300 -0.047 0.000 1.116 26 M CB -1.039 31.535 32.600 -0.044 0.000 1.348 26 M HN 0.297 nan 8.290 nan 0.000 0.407 27 L N -0.396 120.860 121.223 0.055 0.000 2.027 27 L HA -0.201 4.139 4.340 0.000 0.000 0.206 27 L C 2.619 179.542 176.870 0.088 0.000 1.074 27 L CA 1.214 56.099 54.840 0.076 0.000 0.745 27 L CB -0.791 41.330 42.059 0.104 0.000 0.898 27 L HN 0.318 nan 8.230 nan 0.000 0.433 28 K N 0.185 120.669 120.400 0.140 0.000 2.063 28 K HA -0.191 4.129 4.320 0.000 0.000 0.208 28 K C 1.933 178.585 176.600 0.087 0.000 1.048 28 K CA 1.965 58.339 56.287 0.145 0.000 0.928 28 K CB -0.039 32.619 32.500 0.264 0.000 0.713 28 K HN 0.434 nan 8.250 nan 0.000 0.442 29 T N -1.871 112.718 114.554 0.058 0.000 3.107 29 T HA 0.027 4.377 4.350 0.000 0.000 0.249 29 T C -0.154 174.560 174.700 0.024 0.000 1.096 29 T CA 0.239 62.359 62.100 0.033 0.000 1.012 29 T CB -0.061 68.813 68.868 0.009 0.000 0.977 29 T HN 0.205 nan 8.240 nan 0.000 0.527 30 D N 2.088 122.504 120.400 0.027 0.000 2.697 30 D HA -0.158 4.482 4.640 0.000 0.000 0.238 30 D C 0.292 176.599 176.300 0.012 0.000 1.152 30 D CA 1.015 55.027 54.000 0.021 0.000 0.666 30 D CB -1.262 39.550 40.800 0.021 0.000 1.037 30 D HN 0.735 nan 8.370 nan 0.000 0.423 36 N N 2.016 120.530 118.700 -0.310 0.000 2.645 36 N HA 0.108 4.848 4.740 0.000 0.000 0.233 36 N C 0.210 175.588 175.510 -0.220 0.000 1.058 36 N CA -0.149 52.724 53.050 -0.294 0.000 0.942 36 N CB 0.441 38.839 38.487 -0.147 0.000 1.210 36 N HN 0.554 nan 8.380 nan 0.000 0.512 37 H N 1.229 120.287 119.070 -0.020 0.000 2.567 37 H HA 0.051 4.607 4.556 0.000 0.000 0.276 37 H C 0.239 175.561 175.328 -0.010 0.000 1.016 37 H CA 0.807 56.846 56.048 -0.015 0.000 1.186 37 H CB 0.507 30.260 29.762 -0.015 0.000 1.351 37 H HN 0.326 nan 8.280 nan 0.000 0.605 38 K N 1.145 121.570 120.400 0.042 0.000 2.861 38 K HA 0.190 4.510 4.320 0.000 0.000 0.210 38 K C -0.309 176.302 176.600 0.018 0.000 1.112 38 K CA -0.241 56.066 56.287 0.033 0.000 1.076 38 K CB 0.755 33.270 32.500 0.025 0.000 0.853 38 K HN 0.174 nan 8.250 nan 0.000 0.463 39 R N 2.039 122.549 120.500 0.017 0.000 2.248 39 R HA 0.131 4.471 4.340 0.000 0.000 0.337 39 R C -0.041 176.282 176.300 0.038 0.000 1.085 39 R CA -0.062 56.050 56.100 0.021 0.000 0.934 39 R CB 0.464 30.770 30.300 0.010 0.000 1.034 39 R HN 0.067 nan 8.270 nan 0.000 0.465 40 R N 2.783 123.314 120.500 0.051 0.000 2.265 40 R HA 0.119 4.459 4.340 0.000 0.000 0.328 40 R C -0.918 175.442 176.300 0.100 0.000 0.969 40 R CA -0.723 55.414 56.100 0.062 0.000 0.832 40 R CB 0.676 31.004 30.300 0.046 0.000 1.139 40 R HN 0.512 nan 8.270 nan 0.000 0.457 41 H N 4.478 123.530 119.070 -0.030 0.000 2.511 41 H HA 0.067 4.623 4.556 -0.000 0.000 0.346 41 H C 0.963 176.254 175.328 -0.060 0.000 1.128 41 H CA -0.279 55.723 56.048 -0.078 0.000 1.342 41 H CB 0.636 30.272 29.762 -0.210 0.000 1.470 41 H HN 0.735 nan 8.280 nan 0.000 0.546 42 W N 4.309 125.260 121.300 -0.582 0.000 2.363 42 W HA -0.099 4.561 4.660 0.000 0.000 0.296 42 W C 1.278 177.647 176.519 -0.250 0.000 1.212 42 W CA 0.810 57.938 57.345 -0.360 0.000 1.260 42 W CB -0.373 28.883 29.460 -0.340 0.000 1.131 42 W HN 0.555 nan 8.180 nan 0.000 0.530 43 R N 0.299 120.140 120.500 -1.099 0.000 2.048 43 R HA 0.008 4.348 4.340 0.000 0.000 0.221 43 R C 2.753 178.912 176.300 -0.236 0.000 1.174 43 R CA 0.443 56.129 56.100 -0.690 0.000 0.971 43 R CB -0.277 29.297 30.300 -1.210 0.000 0.863 43 R HN -0.236 nan 8.270 nan 0.000 0.439 44 R N 0.933 121.390 120.500 -0.071 0.000 2.103 44 R HA -0.035 4.305 4.340 0.000 0.000 0.242 44 R C 0.630 176.912 176.300 -0.029 0.000 1.142 44 R CA 1.073 57.149 56.100 -0.041 0.000 0.960 44 R CB -0.753 29.516 30.300 -0.051 0.000 0.858 44 R HN 0.348 nan 8.270 nan 0.000 0.439 45 N N 0.355 119.048 118.700 -0.012 0.000 2.643 45 N HA 0.107 4.847 4.740 0.000 0.000 0.305 45 N C -1.019 174.493 175.510 0.003 0.000 1.283 45 N CA -0.376 52.674 53.050 0.001 0.000 0.946 45 N CB 0.984 39.483 38.487 0.021 0.000 1.149 45 N HN -0.110 nan 8.380 nan 0.000 0.600 46 D N -0.312 120.096 120.400 0.012 0.000 2.890 46 D HA 0.196 4.836 4.640 0.000 0.000 0.233 46 D C -0.728 175.584 176.300 0.021 0.000 1.306 46 D CA -0.398 53.613 54.000 0.018 0.000 0.929 46 D CB 1.182 41.990 40.800 0.013 0.000 1.512 46 D HN 0.466 nan 8.370 nan 0.000 0.568 47 T N 0.829 115.399 114.554 0.026 0.000 2.816 47 T HA 0.494 4.844 4.350 0.000 0.000 0.282 47 T C 0.339 175.050 174.700 0.018 0.000 0.993 47 T CA -0.612 61.502 62.100 0.023 0.000 0.994 47 T CB 0.961 69.844 68.868 0.026 0.000 1.025 47 T HN 0.138 nan 8.240 nan 0.000 0.529 48 D N 0.491 120.900 120.400 0.016 0.000 2.411 48 D HA 0.497 5.137 4.640 0.000 0.000 0.251 48 D C 0.327 176.634 176.300 0.012 0.000 1.201 48 D CA 0.203 54.210 54.000 0.013 0.000 0.996 48 D CB 0.213 41.020 40.800 0.011 0.000 1.101 48 D HN 0.871 nan 8.370 nan 0.000 0.504 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 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440