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 3cc4_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 -0.005 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 2 K N 1.277 121.675 120.400 -0.003 0.000 2.339 2 K HA 0.313 4.633 4.320 -0.000 0.000 0.264 2 K C 0.001 176.599 176.600 -0.003 0.000 0.986 2 K CA -0.662 55.622 56.287 -0.004 0.000 0.866 2 K CB 2.151 34.649 32.500 -0.003 0.000 1.103 2 K HN 0.798 nan 8.250 nan 0.000 0.441 3 K N 0.218 120.615 120.400 -0.004 0.000 2.143 3 K HA 0.331 4.651 4.320 -0.000 0.000 0.272 3 K C 0.260 176.858 176.600 -0.002 0.000 1.001 3 K CA -0.554 55.731 56.287 -0.003 0.000 0.915 3 K CB 1.084 33.582 32.500 -0.004 0.000 1.047 3 K HN 0.493 nan 8.250 nan 0.000 0.458 4 S N 1.330 117.029 115.700 -0.001 0.000 2.681 4 S HA 0.102 4.572 4.470 -0.000 0.000 0.270 4 S C 0.991 175.590 174.600 -0.001 0.000 1.209 4 S CA -0.690 57.510 58.200 -0.001 0.000 0.988 4 S CB 1.433 64.634 63.200 0.000 0.000 1.006 4 S HN 0.856 nan 8.310 nan 0.000 0.558 5 K N 0.121 120.521 120.400 -0.000 0.000 2.057 5 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 5 K C 2.192 178.792 176.600 0.001 0.000 1.049 5 K CA 1.238 57.525 56.287 -0.000 0.000 0.931 5 K CB -0.826 31.674 32.500 0.000 0.000 0.714 5 K HN 0.738 nan 8.250 nan 0.000 0.440 6 A N 0.357 123.178 122.820 0.002 0.000 1.898 6 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 6 A C 2.147 179.733 177.584 0.003 0.000 1.181 6 A CA 1.985 54.024 52.037 0.003 0.000 0.620 6 A CB -0.887 18.115 19.000 0.003 0.000 0.819 6 A HN 0.373 nan 8.150 nan 0.000 0.442 7 T N -0.476 114.080 114.554 0.003 0.000 2.788 7 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 7 T C 1.960 176.661 174.700 0.003 0.000 1.044 7 T CA 1.746 63.848 62.100 0.003 0.000 1.139 7 T CB -0.142 68.728 68.868 0.003 0.000 0.867 7 T HN 0.591 nan 8.240 nan 0.000 0.454 8 K N 0.867 121.267 120.400 0.001 0.000 2.097 8 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 8 K C 2.191 178.792 176.600 0.001 0.000 1.050 8 K CA 1.112 57.399 56.287 -0.001 0.000 0.938 8 K CB 0.055 32.553 32.500 -0.003 0.000 0.718 8 K HN 0.202 nan 8.250 nan 0.000 0.442 9 K N -0.033 120.369 120.400 0.002 0.000 2.097 9 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 9 K C 2.219 178.823 176.600 0.006 0.000 1.050 9 K CA 1.167 57.456 56.287 0.004 0.000 0.938 9 K CB 0.007 32.510 32.500 0.004 0.000 0.718 9 K HN 0.096 nan 8.250 nan 0.000 0.442 10 R N 0.655 121.159 120.500 0.006 0.000 2.075 10 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 10 R C 2.296 178.601 176.300 0.010 0.000 1.126 10 R CA 0.971 57.076 56.100 0.008 0.000 0.963 10 R CB -0.257 30.048 30.300 0.008 0.000 0.858 10 R HN 0.141 nan 8.270 nan 0.000 0.435 11 L N 0.057 121.285 121.223 0.008 0.000 2.141 11 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 11 L C 2.615 179.490 176.870 0.008 0.000 1.094 11 L CA 0.978 55.823 54.840 0.009 0.000 0.763 11 L CB -0.496 41.566 42.059 0.004 0.000 0.908 11 L HN 0.248 nan 8.230 nan 0.000 0.437 12 A N 0.144 122.967 122.820 0.006 0.000 1.902 12 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 12 A C 2.396 179.986 177.584 0.009 0.000 1.181 12 A CA 1.910 53.950 52.037 0.006 0.000 0.623 12 A CB -0.403 18.599 19.000 0.004 0.000 0.818 12 A HN 0.305 nan 8.150 nan 0.000 0.443 13 K N -0.350 120.057 120.400 0.011 0.000 2.057 13 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 13 K C 1.869 178.478 176.600 0.015 0.000 1.049 13 K CA 1.312 57.606 56.287 0.013 0.000 0.931 13 K CB -0.308 32.199 32.500 0.012 0.000 0.714 13 K HN 0.464 nan 8.250 nan 0.000 0.440 14 L N 0.722 121.955 121.223 0.017 0.000 2.131 14 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 14 L C 2.127 179.012 176.870 0.025 0.000 1.092 14 L CA 1.502 56.355 54.840 0.021 0.000 0.759 14 L CB -0.381 41.693 42.059 0.023 0.000 0.903 14 L HN 0.330 nan 8.230 nan 0.000 0.435 15 D N -0.287 120.126 120.400 0.022 0.000 2.149 15 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 15 D C 1.987 178.299 176.300 0.021 0.000 0.972 15 D CA 1.006 55.020 54.000 0.023 0.000 0.835 15 D CB 0.023 40.832 40.800 0.015 0.000 0.966 15 D HN 0.175 nan 8.370 nan 0.000 0.476 16 N N -0.425 118.285 118.700 0.017 0.000 2.216 16 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 16 N C 1.573 177.091 175.510 0.013 0.000 1.017 16 N CA 0.564 53.623 53.050 0.015 0.000 0.861 16 N CB 0.072 38.568 38.487 0.014 0.000 0.986 16 N HN 0.311 nan 8.380 nan 0.000 0.428 17 Q N 0.042 119.851 119.800 0.015 0.000 2.364 17 Q HA -0.051 4.289 4.340 -0.000 0.000 0.207 17 Q C 0.885 176.891 176.000 0.010 0.000 0.970 17 Q CA 0.809 56.619 55.803 0.011 0.000 0.888 17 Q CB -0.078 28.669 28.738 0.015 0.000 0.951 17 Q HN 0.368 nan 8.270 nan 0.000 0.469 18 N N 0.262 118.973 118.700 0.019 0.000 2.515 18 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 18 N C -0.249 175.270 175.510 0.016 0.000 1.109 18 N CA 0.049 53.114 53.050 0.025 0.000 0.903 18 N CB 0.408 38.922 38.487 0.045 0.000 0.969 18 N HN 0.130 nan 8.380 nan 0.000 0.450 19 S N -0.473 115.231 115.700 0.006 0.000 2.603 19 S HA 0.211 4.681 4.470 -0.000 0.000 0.268 19 S C 0.367 174.953 174.600 -0.024 0.000 1.317 19 S CA -0.853 57.345 58.200 -0.002 0.000 1.012 19 S CB 1.740 64.940 63.200 0.000 0.000 0.926 19 S HN 0.160 nan 8.310 nan 0.000 0.539 20 R N 0.135 120.616 120.500 -0.032 0.000 2.707 20 R HA 0.300 4.640 4.340 -0.000 0.000 0.270 20 R C -0.773 175.470 176.300 -0.094 0.000 1.083 20 R CA -0.474 55.590 56.100 -0.059 0.000 1.182 20 R CB 0.256 30.525 30.300 -0.052 0.000 1.084 20 R HN 0.616 nan 8.270 nan 0.000 0.528 21 V N 5.550 125.387 119.914 -0.128 0.000 2.439 21 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 21 V C -1.615 174.344 176.094 -0.224 0.000 1.040 21 V CA -1.212 60.975 62.300 -0.187 0.000 1.002 21 V CB 0.428 32.138 31.823 -0.188 0.000 1.000 21 V HN 0.818 nan 8.190 nan 0.000 0.477 22 P HA -0.007 nan 4.420 nan 0.000 0.267 22 P C 0.845 177.936 177.300 -0.348 0.000 1.195 22 P CA 0.216 63.107 63.100 -0.348 0.000 0.773 22 P CB 0.807 32.183 31.700 -0.540 0.000 0.837 23 A N 3.808 126.541 122.820 -0.145 0.000 1.948 23 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 23 A C 2.018 179.605 177.584 0.006 0.000 1.177 23 A CA 1.770 53.782 52.037 -0.040 0.000 0.636 23 A CB -1.521 17.508 19.000 0.049 0.000 0.815 23 A HN 0.857 nan 8.150 nan 0.000 0.449 24 W N -0.532 120.766 121.300 -0.002 0.000 2.467 24 W HA 0.028 4.688 4.660 -0.000 0.000 0.275 24 W C 1.200 177.718 176.519 -0.001 0.000 1.239 24 W CA 1.078 58.423 57.345 -0.001 0.000 1.266 24 W CB -1.086 28.374 29.460 -0.000 0.000 1.112 24 W HN 0.105 nan 8.180 nan 0.000 0.576 25 V N 2.276 121.952 119.914 -0.397 0.000 2.515 25 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 25 V C 2.685 178.710 176.094 -0.114 0.000 1.058 25 V CA 1.740 63.838 62.300 -0.337 0.000 1.064 25 V CB -0.633 30.850 31.823 -0.566 0.000 0.675 25 V HN 0.048 nan 8.190 nan 0.000 0.461 26 M N -0.622 118.919 119.600 -0.097 0.000 2.175 26 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 26 M C 2.135 178.439 176.300 0.007 0.000 1.063 26 M CA 1.771 57.045 55.300 -0.044 0.000 1.119 26 M CB -1.002 31.571 32.600 -0.044 0.000 1.377 26 M HN 0.294 nan 8.290 nan 0.000 0.415 27 L N -0.607 120.645 121.223 0.047 0.000 2.179 27 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 27 L C 2.602 179.521 176.870 0.081 0.000 1.096 27 L CA 0.853 55.734 54.840 0.069 0.000 0.779 27 L CB -0.587 41.530 42.059 0.097 0.000 0.922 27 L HN 0.298 nan 8.230 nan 0.000 0.443 28 K N 0.284 120.755 120.400 0.118 0.000 2.062 28 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 28 K C 1.996 178.640 176.600 0.075 0.000 1.051 28 K CA 1.807 58.169 56.287 0.126 0.000 0.941 28 K CB 0.051 32.684 32.500 0.222 0.000 0.719 28 K HN 0.352 nan 8.250 nan 0.000 0.440 29 T N -1.480 113.103 114.554 0.048 0.000 3.100 29 T HA 0.007 4.357 4.350 -0.000 0.000 0.253 29 T C -0.078 174.634 174.700 0.020 0.000 1.118 29 T CA 0.270 62.386 62.100 0.027 0.000 1.058 29 T CB -0.093 68.778 68.868 0.005 0.000 0.953 29 T HN 0.215 nan 8.240 nan 0.000 0.515 30 D N 2.234 122.648 120.400 0.023 0.000 2.705 30 D HA -0.155 4.485 4.640 -0.000 0.000 0.240 30 D C 0.187 176.493 176.300 0.009 0.000 1.137 30 D CA 0.945 54.956 54.000 0.018 0.000 0.677 30 D CB -1.018 39.793 40.800 0.019 0.000 1.049 30 D HN 0.703 nan 8.370 nan 0.000 0.427 36 N N 2.539 121.020 118.700 -0.365 0.000 2.521 36 N HA 0.068 4.808 4.740 -0.000 0.000 0.236 36 N C 0.155 175.521 175.510 -0.241 0.000 1.067 36 N CA 0.045 52.927 53.050 -0.281 0.000 0.939 36 N CB 0.504 38.907 38.487 -0.140 0.000 1.201 36 N HN 0.597 nan 8.380 nan 0.000 0.511 37 H N 1.328 120.386 119.070 -0.020 0.000 2.563 37 H HA 0.058 4.614 4.556 0.000 0.000 0.272 37 H C 0.408 175.730 175.328 -0.010 0.000 1.005 37 H CA 0.847 56.886 56.048 -0.015 0.000 1.171 37 H CB 0.579 30.333 29.762 -0.015 0.000 1.351 37 H HN 0.325 nan 8.280 nan 0.000 0.602 38 K N 0.891 121.326 120.400 0.059 0.000 2.726 38 K HA 0.174 4.494 4.320 -0.000 0.000 0.209 38 K C -0.205 176.410 176.600 0.025 0.000 1.082 38 K CA -0.257 56.055 56.287 0.042 0.000 1.081 38 K CB 0.735 33.257 32.500 0.037 0.000 0.830 38 K HN 0.127 nan 8.250 nan 0.000 0.470 39 R N 1.988 122.498 120.500 0.016 0.000 2.343 39 R HA 0.106 4.446 4.340 -0.000 0.000 0.326 39 R C -0.116 176.206 176.300 0.037 0.000 1.055 39 R CA 0.252 56.363 56.100 0.019 0.000 0.961 39 R CB 0.418 30.719 30.300 0.002 0.000 0.978 39 R HN 0.068 nan 8.270 nan 0.000 0.443 40 R N 2.737 123.270 120.500 0.056 0.000 2.393 40 R HA 0.152 4.492 4.340 -0.000 0.000 0.315 40 R C -1.166 175.206 176.300 0.119 0.000 0.952 40 R CA -0.753 55.389 56.100 0.071 0.000 0.842 40 R CB 0.910 31.243 30.300 0.054 0.000 1.163 40 R HN 0.538 nan 8.270 nan 0.000 0.450 41 H N 3.939 122.997 119.070 -0.018 0.000 2.483 41 H HA 0.139 4.695 4.556 -0.000 0.000 0.338 41 H C 0.895 176.197 175.328 -0.044 0.000 1.152 41 H CA -0.466 55.547 56.048 -0.059 0.000 1.264 41 H CB 0.693 30.343 29.762 -0.187 0.000 1.510 41 H HN 0.714 nan 8.280 nan 0.000 0.530 42 W N 3.964 124.971 121.300 -0.487 0.000 2.388 42 W HA -0.044 4.616 4.660 0.000 0.000 0.294 42 W C 1.200 177.599 176.519 -0.200 0.000 1.212 42 W CA 0.617 57.780 57.345 -0.303 0.000 1.271 42 W CB -0.330 28.948 29.460 -0.302 0.000 1.126 42 W HN 0.535 nan 8.180 nan 0.000 0.535 43 R N 0.224 120.134 120.500 -0.983 0.000 2.062 43 R HA 0.036 4.376 4.340 -0.000 0.000 0.218 43 R C 2.706 178.864 176.300 -0.237 0.000 1.161 43 R CA 0.316 56.029 56.100 -0.644 0.000 0.994 43 R CB -0.214 29.433 30.300 -1.088 0.000 0.888 43 R HN -0.220 nan 8.270 nan 0.000 0.442 44 R N 0.771 121.207 120.500 -0.108 0.000 2.120 44 R HA 0.039 4.379 4.340 -0.000 0.000 0.234 44 R C 0.341 176.622 176.300 -0.032 0.000 1.123 44 R CA 0.830 56.898 56.100 -0.055 0.000 0.975 44 R CB -0.447 29.816 30.300 -0.061 0.000 0.866 44 R HN 0.309 nan 8.270 nan 0.000 0.446 45 N N 0.395 119.087 118.700 -0.014 0.000 2.563 45 N HA 0.117 4.857 4.740 -0.000 0.000 0.288 45 N C -1.117 174.395 175.510 0.004 0.000 1.246 45 N CA -0.427 52.624 53.050 0.002 0.000 0.946 45 N CB 1.355 39.857 38.487 0.024 0.000 1.213 45 N HN -0.132 nan 8.380 nan 0.000 0.578 46 D N -0.435 119.973 120.400 0.013 0.000 2.879 46 D HA 0.298 4.938 4.640 -0.000 0.000 0.236 46 D C -0.473 175.840 176.300 0.023 0.000 1.171 46 D CA -0.353 53.658 54.000 0.019 0.000 0.868 46 D CB 1.470 42.278 40.800 0.013 0.000 1.598 46 D HN 0.495 nan 8.370 nan 0.000 0.497 47 T N 0.504 115.075 114.554 0.027 0.000 2.852 47 T HA 0.501 4.851 4.350 -0.000 0.000 0.281 47 T C 0.331 175.042 174.700 0.020 0.000 0.993 47 T CA -0.566 61.549 62.100 0.025 0.000 0.933 47 T CB 0.826 69.712 68.868 0.029 0.000 1.187 47 T HN 0.150 nan 8.240 nan 0.000 0.559 48 D N 0.139 120.550 120.400 0.017 0.000 2.447 48 D HA 0.465 5.105 4.640 -0.000 0.000 0.265 48 D C 0.300 176.608 176.300 0.013 0.000 1.250 48 D CA 0.048 54.056 54.000 0.014 0.000 1.046 48 D CB 0.082 40.889 40.800 0.012 0.000 1.095 48 D HN 0.867 nan 8.370 nan 0.000 0.555 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