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 3cd6_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 1.214 121.613 120.400 -0.002 0.000 2.358 2 K HA 0.334 4.654 4.320 -0.000 0.000 0.260 2 K C -0.074 176.525 176.600 -0.002 0.000 0.956 2 K CA -0.681 55.604 56.287 -0.003 0.000 0.834 2 K CB 2.216 34.715 32.500 -0.003 0.000 1.102 2 K HN 0.806 nan 8.250 nan 0.000 0.431 3 K N 0.131 120.529 120.400 -0.003 0.000 2.143 3 K HA 0.363 4.683 4.320 -0.000 0.000 0.272 3 K C 0.263 176.862 176.600 -0.002 0.000 1.001 3 K CA -0.575 55.710 56.287 -0.002 0.000 0.915 3 K CB 1.120 33.618 32.500 -0.003 0.000 1.047 3 K HN 0.504 nan 8.250 nan 0.000 0.458 4 S N 1.318 117.018 115.700 -0.000 0.000 2.686 4 S HA 0.115 4.585 4.470 -0.000 0.000 0.270 4 S C 0.979 175.579 174.600 -0.000 0.000 1.194 4 S CA -0.731 57.469 58.200 -0.000 0.000 0.990 4 S CB 1.399 64.599 63.200 0.001 0.000 1.029 4 S HN 0.835 nan 8.310 nan 0.000 0.560 5 K N 0.110 120.510 120.400 0.000 0.000 2.057 5 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 5 K C 2.251 178.851 176.600 0.001 0.000 1.049 5 K CA 1.255 57.542 56.287 0.000 0.000 0.931 5 K CB -0.859 31.642 32.500 0.000 0.000 0.714 5 K HN 0.735 nan 8.250 nan 0.000 0.440 6 A N 0.473 123.294 122.820 0.002 0.000 1.877 6 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 6 A C 2.186 179.772 177.584 0.004 0.000 1.186 6 A CA 2.129 54.168 52.037 0.003 0.000 0.620 6 A CB -1.000 18.002 19.000 0.003 0.000 0.822 6 A HN 0.378 nan 8.150 nan 0.000 0.443 7 T N -0.493 114.063 114.554 0.003 0.000 2.759 7 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 7 T C 1.977 176.679 174.700 0.003 0.000 1.042 7 T CA 1.804 63.907 62.100 0.004 0.000 1.140 7 T CB -0.165 68.705 68.868 0.003 0.000 0.864 7 T HN 0.596 nan 8.240 nan 0.000 0.455 8 K N 0.810 121.211 120.400 0.001 0.000 2.097 8 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 8 K C 2.198 178.799 176.600 0.002 0.000 1.050 8 K CA 1.111 57.398 56.287 0.000 0.000 0.938 8 K CB 0.042 32.541 32.500 -0.002 0.000 0.718 8 K HN 0.202 nan 8.250 nan 0.000 0.442 9 K N -0.062 120.340 120.400 0.003 0.000 2.148 9 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 9 K C 2.210 178.814 176.600 0.006 0.000 1.050 9 K CA 1.082 57.371 56.287 0.004 0.000 0.942 9 K CB 0.044 32.547 32.500 0.005 0.000 0.724 9 K HN 0.107 nan 8.250 nan 0.000 0.446 10 R N 0.607 121.111 120.500 0.006 0.000 2.062 10 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 10 R C 2.287 178.593 176.300 0.010 0.000 1.128 10 R CA 0.929 57.034 56.100 0.008 0.000 0.960 10 R CB -0.257 30.048 30.300 0.008 0.000 0.855 10 R HN 0.112 nan 8.270 nan 0.000 0.432 11 L N 0.221 121.449 121.223 0.008 0.000 2.131 11 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 11 L C 2.576 179.451 176.870 0.008 0.000 1.092 11 L CA 0.995 55.841 54.840 0.009 0.000 0.759 11 L CB -0.463 41.599 42.059 0.006 0.000 0.903 11 L HN 0.263 nan 8.230 nan 0.000 0.435 12 A N 0.011 122.835 122.820 0.006 0.000 1.898 12 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 12 A C 2.407 179.997 177.584 0.009 0.000 1.181 12 A CA 1.748 53.789 52.037 0.006 0.000 0.620 12 A CB -0.349 18.654 19.000 0.004 0.000 0.819 12 A HN 0.307 nan 8.150 nan 0.000 0.442 13 K N -0.291 120.116 120.400 0.011 0.000 2.057 13 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 13 K C 1.855 178.464 176.600 0.015 0.000 1.050 13 K CA 1.203 57.498 56.287 0.012 0.000 0.935 13 K CB -0.302 32.206 32.500 0.012 0.000 0.715 13 K HN 0.450 nan 8.250 nan 0.000 0.439 14 L N 0.905 122.137 121.223 0.016 0.000 2.127 14 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 14 L C 2.170 179.054 176.870 0.023 0.000 1.089 14 L CA 1.566 56.418 54.840 0.020 0.000 0.757 14 L CB -0.420 41.652 42.059 0.022 0.000 0.899 14 L HN 0.334 nan 8.230 nan 0.000 0.434 15 D N -0.258 120.155 120.400 0.020 0.000 2.117 15 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 15 D C 2.023 178.335 176.300 0.020 0.000 0.982 15 D CA 1.027 55.040 54.000 0.022 0.000 0.828 15 D CB -0.007 40.802 40.800 0.014 0.000 0.967 15 D HN 0.132 nan 8.370 nan 0.000 0.464 16 N N -0.261 118.449 118.700 0.017 0.000 2.270 16 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 16 N C 1.534 177.053 175.510 0.014 0.000 1.016 16 N CA 0.606 53.666 53.050 0.015 0.000 0.870 16 N CB 0.084 38.580 38.487 0.015 0.000 0.979 16 N HN 0.380 nan 8.380 nan 0.000 0.431 17 Q N -0.027 119.782 119.800 0.014 0.000 2.297 17 Q HA -0.018 4.322 4.340 -0.000 0.000 0.204 17 Q C 0.856 176.862 176.000 0.010 0.000 0.962 17 Q CA 0.645 56.455 55.803 0.011 0.000 0.879 17 Q CB -0.127 28.620 28.738 0.014 0.000 0.947 17 Q HN 0.348 nan 8.270 nan 0.000 0.462 18 N N 0.569 119.280 118.700 0.018 0.000 2.515 18 N HA -0.043 4.697 4.740 -0.000 0.000 0.191 18 N C -0.454 175.067 175.510 0.017 0.000 1.182 18 N CA -0.177 52.888 53.050 0.025 0.000 0.879 18 N CB 0.435 38.948 38.487 0.043 0.000 0.984 18 N HN 0.120 nan 8.380 nan 0.000 0.453 19 S N -0.649 115.054 115.700 0.006 0.000 2.632 19 S HA 0.255 4.725 4.470 -0.000 0.000 0.271 19 S C 0.191 174.776 174.600 -0.024 0.000 1.260 19 S CA -0.962 57.237 58.200 -0.002 0.000 1.010 19 S CB 1.969 65.169 63.200 0.001 0.000 0.965 19 S HN 0.199 nan 8.310 nan 0.000 0.534 20 R N 0.406 120.888 120.500 -0.030 0.000 2.679 20 R HA 0.325 4.665 4.340 -0.000 0.000 0.269 20 R C -0.835 175.412 176.300 -0.088 0.000 1.076 20 R CA -0.551 55.516 56.100 -0.056 0.000 1.160 20 R CB 0.297 30.569 30.300 -0.046 0.000 1.054 20 R HN 0.611 nan 8.270 nan 0.000 0.507 21 V N 6.517 126.356 119.914 -0.124 0.000 2.450 21 V HA 0.084 4.204 4.120 -0.000 0.000 0.281 21 V C -1.602 174.364 176.094 -0.213 0.000 1.019 21 V CA -1.049 61.142 62.300 -0.181 0.000 1.062 21 V CB 0.346 32.055 31.823 -0.189 0.000 0.979 21 V HN 0.844 nan 8.190 nan 0.000 0.477 22 P HA -0.026 nan 4.420 nan 0.000 0.264 22 P C 0.833 177.935 177.300 -0.330 0.000 1.179 22 P CA 0.310 63.220 63.100 -0.316 0.000 0.763 22 P CB 0.780 32.195 31.700 -0.475 0.000 0.806 23 A N 4.616 127.366 122.820 -0.117 0.000 1.958 23 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 23 A C 2.000 179.598 177.584 0.023 0.000 1.178 23 A CA 1.849 53.871 52.037 -0.024 0.000 0.642 23 A CB -1.532 17.503 19.000 0.058 0.000 0.816 23 A HN 0.857 nan 8.150 nan 0.000 0.453 24 W N -0.568 120.731 121.300 -0.002 0.000 2.467 24 W HA 0.029 4.689 4.660 -0.000 0.000 0.275 24 W C 1.201 177.720 176.519 -0.001 0.000 1.239 24 W CA 1.093 58.437 57.345 -0.001 0.000 1.266 24 W CB -1.100 28.360 29.460 0.000 0.000 1.112 24 W HN 0.103 nan 8.180 nan 0.000 0.576 25 V N 2.292 121.960 119.914 -0.410 0.000 2.626 25 V HA -0.299 3.821 4.120 -0.000 0.000 0.252 25 V C 2.649 178.669 176.094 -0.125 0.000 1.067 25 V CA 1.665 63.748 62.300 -0.362 0.000 1.081 25 V CB -0.644 30.820 31.823 -0.599 0.000 0.686 25 V HN 0.066 nan 8.190 nan 0.000 0.468 26 M N -0.752 118.789 119.600 -0.097 0.000 2.254 26 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 26 M C 2.083 178.388 176.300 0.008 0.000 1.066 26 M CA 1.683 56.957 55.300 -0.043 0.000 1.123 26 M CB -0.851 31.724 32.600 -0.042 0.000 1.388 26 M HN 0.305 nan 8.290 nan 0.000 0.425 27 L N -0.631 120.621 121.223 0.049 0.000 2.162 27 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 27 L C 2.562 179.481 176.870 0.081 0.000 1.086 27 L CA 0.781 55.663 54.840 0.070 0.000 0.778 27 L CB -0.514 41.604 42.059 0.099 0.000 0.928 27 L HN 0.271 nan 8.230 nan 0.000 0.446 28 K N 0.188 120.658 120.400 0.117 0.000 2.103 28 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 28 K C 1.965 178.609 176.600 0.073 0.000 1.052 28 K CA 1.742 58.104 56.287 0.125 0.000 0.945 28 K CB 0.109 32.744 32.500 0.225 0.000 0.722 28 K HN 0.355 nan 8.250 nan 0.000 0.443 29 T N -1.802 112.778 114.554 0.044 0.000 3.065 29 T HA 0.022 4.372 4.350 -0.000 0.000 0.252 29 T C -0.062 174.649 174.700 0.019 0.000 1.099 29 T CA 0.157 62.272 62.100 0.024 0.000 1.063 29 T CB -0.017 68.852 68.868 0.001 0.000 0.948 29 T HN 0.191 nan 8.240 nan 0.000 0.506 30 D N 2.267 122.680 120.400 0.022 0.000 2.705 30 D HA -0.150 4.490 4.640 -0.000 0.000 0.240 30 D C 0.154 176.459 176.300 0.008 0.000 1.137 30 D CA 0.935 54.946 54.000 0.017 0.000 0.677 30 D CB -1.050 39.762 40.800 0.019 0.000 1.049 30 D HN 0.702 nan 8.370 nan 0.000 0.427 36 N N 1.378 119.873 118.700 -0.342 0.000 2.415 36 N HA 0.087 4.827 4.740 -0.000 0.000 0.246 36 N C 0.268 175.616 175.510 -0.270 0.000 1.078 36 N CA 0.110 52.984 53.050 -0.294 0.000 0.942 36 N CB 0.592 38.995 38.487 -0.141 0.000 1.140 36 N HN 0.485 nan 8.380 nan 0.000 0.501 37 H N 1.702 120.760 119.070 -0.020 0.000 2.555 37 H HA 0.133 4.689 4.556 0.000 0.000 0.269 37 H C 0.420 175.742 175.328 -0.010 0.000 0.988 37 H CA 0.696 56.735 56.048 -0.016 0.000 1.178 37 H CB 0.602 30.355 29.762 -0.016 0.000 1.373 37 H HN 0.427 nan 8.280 nan 0.000 0.588 38 K N 0.944 121.381 120.400 0.062 0.000 2.498 38 K HA 0.155 4.475 4.320 -0.000 0.000 0.207 38 K C -0.096 176.519 176.600 0.024 0.000 1.033 38 K CA -0.240 56.073 56.287 0.043 0.000 1.138 38 K CB 0.649 33.170 32.500 0.036 0.000 0.860 38 K HN 0.145 nan 8.250 nan 0.000 0.490 39 R N 2.027 122.535 120.500 0.014 0.000 2.446 39 R HA 0.059 4.399 4.340 -0.000 0.000 0.314 39 R C 0.028 176.347 176.300 0.033 0.000 1.003 39 R CA 0.464 56.573 56.100 0.015 0.000 1.018 39 R CB 0.318 30.616 30.300 -0.003 0.000 0.945 39 R HN 0.097 nan 8.270 nan 0.000 0.419 40 R N 1.846 122.377 120.500 0.051 0.000 2.711 40 R HA 0.254 4.594 4.340 -0.000 0.000 0.284 40 R C -1.220 175.153 176.300 0.121 0.000 0.968 40 R CA -0.790 55.351 56.100 0.068 0.000 0.924 40 R CB 1.267 31.599 30.300 0.054 0.000 1.162 40 R HN 0.546 nan 8.270 nan 0.000 0.465 41 H N 2.525 121.584 119.070 -0.019 0.000 2.679 41 H HA 0.195 4.751 4.556 -0.000 0.000 0.367 41 H C 0.603 175.907 175.328 -0.039 0.000 1.162 41 H CA -0.819 55.193 56.048 -0.059 0.000 1.181 41 H CB 0.821 30.475 29.762 -0.180 0.000 1.693 41 H HN 0.708 nan 8.280 nan 0.000 0.538 42 W N 3.808 124.794 121.300 -0.524 0.000 2.425 42 W HA -0.013 4.647 4.660 0.000 0.000 0.277 42 W C 0.938 177.334 176.519 -0.206 0.000 1.231 42 W CA 0.595 57.750 57.345 -0.317 0.000 1.248 42 W CB -0.191 29.087 29.460 -0.304 0.000 1.117 42 W HN 0.527 nan 8.180 nan 0.000 0.568 43 R N 0.218 120.189 120.500 -0.882 0.000 2.072 43 R HA 0.060 4.400 4.340 -0.000 0.000 0.214 43 R C 2.686 178.869 176.300 -0.194 0.000 1.168 43 R CA 0.148 55.910 56.100 -0.562 0.000 1.020 43 R CB -0.158 29.550 30.300 -0.988 0.000 0.914 43 R HN -0.239 nan 8.270 nan 0.000 0.449 44 R N 0.860 121.320 120.500 -0.067 0.000 2.120 44 R HA 0.033 4.373 4.340 -0.000 0.000 0.234 44 R C 0.304 176.591 176.300 -0.022 0.000 1.123 44 R CA 0.807 56.882 56.100 -0.041 0.000 0.975 44 R CB -0.507 29.757 30.300 -0.059 0.000 0.866 44 R HN 0.316 nan 8.270 nan 0.000 0.446 45 N N 0.485 119.183 118.700 -0.004 0.000 2.518 45 N HA 0.136 4.876 4.740 -0.000 0.000 0.284 45 N C -1.154 174.362 175.510 0.010 0.000 1.230 45 N CA -0.479 52.575 53.050 0.007 0.000 0.941 45 N CB 1.526 40.028 38.487 0.025 0.000 1.219 45 N HN -0.095 nan 8.380 nan 0.000 0.560 46 D N -0.651 119.758 120.400 0.015 0.000 2.787 46 D HA 0.308 4.948 4.640 -0.000 0.000 0.246 46 D C -0.482 175.831 176.300 0.022 0.000 1.150 46 D CA -0.486 53.526 54.000 0.019 0.000 0.864 46 D CB 1.405 42.213 40.800 0.014 0.000 1.481 46 D HN 0.472 nan 8.370 nan 0.000 0.509 47 T N 0.554 115.124 114.554 0.026 0.000 2.884 47 T HA 0.479 4.829 4.350 -0.000 0.000 0.277 47 T C 0.073 174.784 174.700 0.019 0.000 0.976 47 T CA -0.782 61.332 62.100 0.024 0.000 0.956 47 T CB 1.053 69.937 68.868 0.027 0.000 1.113 47 T HN 0.179 nan 8.240 nan 0.000 0.554 48 D N 0.434 120.843 120.400 0.016 0.000 2.348 48 D HA 0.574 5.214 4.640 -0.000 0.000 0.249 48 D C 0.175 176.482 176.300 0.013 0.000 1.110 48 D CA 0.237 54.245 54.000 0.013 0.000 0.967 48 D CB 0.544 41.351 40.800 0.012 0.000 1.139 48 D HN 0.850 nan 8.370 nan 0.000 0.466 49 E N 0.000 120.206 120.200 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