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 2kc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE NPEDWFTPDT cAYGDSNTAW TTcTTPGQTC YTccSScFDV VGEQAcQMSA DATA SEQUENCE QC 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 N HA 0.000 4.269 4.740 -0.786 0.000 0.220 1 N C 0.000 174.882 175.510 -1.047 0.000 1.280 1 N CA 0.000 52.366 53.050 -1.140 0.000 0.885 1 N CB 0.000 38.146 38.487 -0.568 0.000 1.341 2 P HA 0.156 4.821 4.420 0.409 0.000 0.256 2 P C -0.274 177.010 177.300 -0.026 0.000 1.335 2 P CA 0.391 63.440 63.100 -0.085 0.000 0.808 2 P CB 0.130 31.481 31.700 -0.582 0.000 1.305 3 E N 0.203 120.303 120.200 -0.167 0.000 2.086 3 E HA -0.179 4.118 4.350 -0.088 0.000 0.190 3 E C 1.770 178.365 176.600 -0.008 0.000 0.975 3 E CA 2.882 59.226 56.400 -0.092 0.000 0.813 3 E CB -0.090 29.538 29.700 -0.121 0.000 0.768 3 E HN 0.122 8.229 8.360 -0.292 0.077 0.457 4 D N 0.129 120.432 120.400 -0.162 0.000 2.144 4 D HA -0.149 4.443 4.640 -0.080 0.000 0.200 4 D C 0.954 177.286 176.300 0.053 0.000 0.978 4 D CA 2.407 56.306 54.000 -0.168 0.000 0.833 4 D CB 0.140 40.643 40.800 -0.494 0.000 0.961 4 D HN -0.229 7.937 8.370 -0.340 0.000 0.470 5 W N -4.641 116.790 121.300 0.219 0.000 3.353 5 W HA -0.016 4.750 4.660 0.175 0.000 0.304 5 W C -0.655 176.007 176.519 0.239 0.000 1.273 5 W CA -1.941 55.562 57.345 0.264 0.000 1.773 5 W CB -0.665 29.022 29.460 0.378 0.000 1.095 5 W HN -0.782 7.522 8.180 0.257 0.031 0.676 6 F N 1.932 121.942 119.950 0.101 0.000 2.495 6 F HA 0.037 4.089 4.527 -0.791 0.000 0.365 6 F C 0.309 176.010 175.800 -0.165 0.000 1.090 6 F CA -0.362 57.474 58.000 -0.273 0.000 1.235 6 F CB 0.885 39.764 39.000 -0.202 0.000 1.119 6 F HN -0.803 7.636 8.300 0.397 0.100 0.562 7 T N 5.963 120.261 114.554 -0.427 0.000 3.331 7 T HA 0.473 4.616 4.350 -0.345 0.000 0.381 7 T C -0.777 173.563 174.700 -0.600 0.000 1.656 7 T CA -2.994 58.867 62.100 -0.399 0.000 1.453 7 T CB -0.486 68.288 68.868 -0.156 0.000 1.066 7 T HN 0.544 8.430 8.240 -0.417 0.104 0.655 8 P HA -0.049 3.941 4.420 -0.718 0.000 0.225 8 P C -0.736 176.376 177.300 -0.312 0.000 1.148 8 P CA 1.300 63.958 63.100 -0.736 0.000 0.779 8 P CB 0.060 31.308 31.700 -0.753 0.000 0.780 9 D N -2.821 117.434 120.400 -0.241 0.000 2.265 9 D HA -0.193 4.381 4.640 -0.110 0.000 0.208 9 D C 0.449 176.694 176.300 -0.092 0.000 0.977 9 D CA 2.250 56.171 54.000 -0.131 0.000 0.871 9 D CB -0.251 40.487 40.800 -0.102 0.000 0.925 9 D HN -0.051 8.118 8.370 -0.279 0.034 0.485 10 T N -3.263 111.231 114.554 -0.100 0.000 3.041 10 T HA 0.067 4.401 4.350 -0.027 0.000 0.276 10 T C -1.558 173.135 174.700 -0.012 0.000 0.948 10 T CA -0.155 61.918 62.100 -0.044 0.000 0.885 10 T CB 1.317 70.165 68.868 -0.034 0.000 1.175 10 T HN -0.447 7.656 8.240 -0.158 0.042 0.529 11 c N 3.056 121.632 118.600 -0.039 0.000 2.347 11 c HA 0.107 4.754 4.570 0.128 0.000 0.353 11 c C 0.996 175.187 174.090 0.168 0.000 1.273 11 c CA -0.976 55.404 56.329 0.084 0.000 1.861 11 c CB -0.308 42.244 42.510 0.070 0.000 2.420 11 c HN -0.606 7.426 8.230 -0.138 0.116 0.542 12 A N 9.173 132.162 122.820 0.282 0.000 2.324 12 A HA 0.064 4.433 4.320 0.082 0.000 0.240 12 A C -1.168 176.477 177.584 0.102 0.000 1.347 12 A CA 0.214 52.353 52.037 0.170 0.000 1.036 12 A CB -1.364 17.702 19.000 0.110 0.000 0.917 12 A HN 0.754 9.122 8.150 0.363 0.000 0.519 13 Y N -2.107 118.266 120.300 0.121 0.000 2.512 13 Y HA 0.101 4.728 4.550 0.129 0.000 0.348 13 Y C -0.148 175.911 175.900 0.265 0.000 0.990 13 Y CA -1.019 57.190 58.100 0.181 0.000 1.033 13 Y CB 2.206 40.802 38.460 0.227 0.000 1.259 13 Y HN -0.620 7.773 8.280 0.374 0.112 0.461 14 G N -0.417 108.578 108.800 0.325 0.000 3.020 14 G HA2 0.015 4.165 3.960 0.316 0.000 0.217 14 G HA3 0.015 4.080 3.960 0.176 0.000 0.217 14 G C -1.555 173.550 174.900 0.341 0.000 1.144 14 G CA -0.630 44.651 45.100 0.302 0.000 0.760 14 G HN 0.031 8.450 8.290 0.214 0.000 0.548 15 D N -0.677 119.859 120.400 0.227 0.000 2.502 15 D HA 0.281 4.887 4.640 -0.057 0.000 0.249 15 D C -0.018 175.978 176.300 -0.507 0.000 1.092 15 D CA -0.711 53.257 54.000 -0.052 0.000 0.839 15 D CB 2.691 43.502 40.800 0.018 0.000 1.264 15 D HN -0.783 7.728 8.370 0.314 0.048 0.511 16 S N 4.640 119.674 115.700 -1.109 0.000 2.419 16 S HA -0.478 2.653 4.470 -2.230 0.000 0.235 16 S C 1.148 175.576 174.600 -0.288 0.000 1.019 16 S CA 3.298 60.733 58.200 -1.274 0.000 0.982 16 S CB -0.162 62.500 63.200 -0.898 0.000 0.789 16 S HN 0.569 8.418 8.310 -0.768 0.000 0.490 17 N N 1.991 120.591 118.700 -0.167 0.000 2.051 17 N HA -0.191 4.556 4.740 0.011 0.000 0.192 17 N C 2.163 177.723 175.510 0.083 0.000 1.049 17 N CA 3.534 56.577 53.050 -0.013 0.000 0.845 17 N CB -0.614 37.855 38.487 -0.030 0.000 1.031 17 N HN 0.265 8.455 8.380 -0.227 0.054 0.425 18 T N 3.545 118.150 114.554 0.084 0.000 2.759 18 T HA -0.376 4.073 4.350 0.164 0.000 0.269 18 T C 1.090 175.870 174.700 0.132 0.000 1.042 18 T CA 4.045 66.255 62.100 0.183 0.000 1.140 18 T CB -0.256 68.779 68.868 0.278 0.000 0.864 18 T HN -0.101 8.168 8.240 0.049 0.000 0.455 19 A N 2.667 125.518 122.820 0.051 0.000 1.828 19 A HA -0.293 3.653 4.320 -0.623 0.000 0.215 19 A C 0.929 178.622 177.584 0.181 0.000 1.203 19 A CA 3.275 55.269 52.037 -0.072 0.000 0.614 19 A CB -0.893 18.141 19.000 0.056 0.000 0.844 19 A HN 0.401 8.457 8.150 0.031 0.112 0.445 20 W N -0.454 120.984 121.300 0.231 0.000 2.304 20 W HA -0.362 4.201 4.660 -0.161 0.000 0.315 20 W C 2.032 178.519 176.519 -0.053 0.000 1.233 20 W CA 3.613 60.975 57.345 0.029 0.000 1.261 20 W CB -0.210 29.252 29.460 0.003 0.000 1.150 20 W HN 0.222 8.678 8.180 0.641 0.109 0.494 21 T N 0.561 115.275 114.554 0.265 0.000 2.821 21 T HA -0.280 4.188 4.350 0.198 0.000 0.267 21 T C 2.421 177.141 174.700 0.033 0.000 1.046 21 T CA 3.832 66.029 62.100 0.163 0.000 1.139 21 T CB -0.073 68.897 68.868 0.170 0.000 0.871 21 T HN 0.236 8.661 8.240 0.310 0.000 0.454 22 T N 6.382 120.930 114.554 -0.010 0.000 2.652 22 T HA -0.284 4.073 4.350 0.011 0.000 0.267 22 T C 2.078 176.717 174.700 -0.102 0.000 1.039 22 T CA 5.405 67.469 62.100 -0.061 0.000 1.153 22 T CB -0.282 68.454 68.868 -0.219 0.000 0.863 22 T HN -0.054 8.093 8.240 -0.014 0.085 0.428 23 c N -1.320 117.178 118.600 -0.170 0.000 2.422 23 c HA -0.030 4.693 4.570 -0.159 -0.248 0.286 23 c C 0.478 174.394 174.090 -0.289 0.000 1.412 23 c CA 1.684 57.871 56.329 -0.236 0.000 1.786 23 c CB -1.878 40.423 42.510 -0.348 0.000 1.835 23 c HN 0.078 8.214 8.230 -0.157 0.000 0.533 24 T N -5.621 108.767 114.554 -0.277 0.000 3.134 24 T HA 0.104 4.321 4.350 -0.221 0.000 0.260 24 T C -0.805 173.849 174.700 -0.077 0.000 1.027 24 T CA -0.743 61.226 62.100 -0.218 0.000 0.913 24 T CB 0.300 68.999 68.868 -0.282 0.000 1.046 24 T HN -0.162 7.792 8.240 -0.240 0.142 0.553 25 T N 0.620 115.146 114.554 -0.047 0.000 2.906 25 T HA 0.458 4.806 4.350 -0.004 0.000 0.295 25 T C -2.539 172.160 174.700 -0.001 0.000 1.075 25 T CA -3.032 59.064 62.100 -0.007 0.000 1.005 25 T CB 1.713 70.591 68.868 0.018 0.000 1.136 25 T HN -0.331 7.712 8.240 -0.063 0.159 0.498 26 P HA 0.007 4.432 4.420 0.010 0.000 0.271 26 P C -1.319 175.996 177.300 0.025 0.000 1.233 26 P CA -0.171 62.937 63.100 0.013 0.000 0.764 26 P CB 0.006 31.712 31.700 0.010 0.000 0.825 27 G N 4.573 113.391 108.800 0.031 0.000 3.187 27 G HA2 0.267 4.257 3.960 0.049 0.000 0.175 27 G HA3 0.267 4.264 3.960 0.062 0.000 0.175 27 G C -0.547 174.380 174.900 0.046 0.000 1.112 27 G CA 0.196 45.325 45.100 0.048 0.000 0.821 27 G HN 0.083 8.388 8.290 0.025 0.000 0.636 28 Q N -1.924 117.912 119.800 0.060 0.000 2.398 28 Q HA -0.000 4.365 4.340 0.042 0.000 0.204 28 Q C -0.207 175.824 176.000 0.051 0.000 0.932 28 Q CA 1.172 57.008 55.803 0.055 0.000 0.916 28 Q CB 0.626 29.403 28.738 0.065 0.000 1.024 28 Q HN 0.315 8.634 8.270 0.081 0.000 0.504 29 T N -4.298 110.285 114.554 0.050 0.000 3.233 29 T HA 0.253 4.627 4.350 0.041 0.000 0.324 29 T C -1.496 173.210 174.700 0.010 0.000 0.992 29 T CA -1.343 60.780 62.100 0.038 0.000 1.414 29 T CB 0.193 69.092 68.868 0.052 0.000 0.935 29 T HN -0.388 7.836 8.240 0.052 0.047 0.544 30 C N 5.486 124.795 119.300 0.015 0.000 3.635 30 C HA 0.242 4.908 4.460 -0.044 -0.232 0.137 30 C C 0.852 175.840 174.990 -0.003 0.000 2.670 30 C CA -0.522 58.492 59.018 -0.006 0.000 1.726 30 C CB 0.418 28.164 27.740 0.011 0.000 2.207 30 C HN 0.296 8.544 8.230 0.031 0.000 0.230 31 Y N 2.001 122.224 120.300 -0.128 0.000 2.170 31 Y HA -0.488 3.941 4.550 -0.203 0.000 0.274 31 Y C 1.773 177.602 175.900 -0.117 0.000 1.253 31 Y CA 3.778 61.791 58.100 -0.145 0.000 1.133 31 Y CB -0.312 38.082 38.460 -0.111 0.000 0.941 31 Y HN 0.695 9.048 8.280 0.122 0.000 0.518 32 T N -0.662 113.985 114.554 0.154 0.000 2.821 32 T HA -0.432 3.967 4.350 0.083 0.000 0.267 32 T C 0.839 175.528 174.700 -0.019 0.000 1.046 32 T CA 4.064 66.209 62.100 0.075 0.000 1.139 32 T CB -0.572 68.357 68.868 0.101 0.000 0.871 32 T HN -0.420 7.931 8.240 0.209 0.014 0.454 33 c N 1.775 120.359 118.600 -0.026 0.000 2.411 33 c HA -0.367 4.217 4.570 0.024 0.000 0.279 33 c C 1.231 175.322 174.090 0.002 0.000 1.288 33 c CA 2.381 58.703 56.329 -0.012 0.000 1.764 33 c CB -2.153 40.331 42.510 -0.043 0.000 1.974 33 c HN 0.340 8.426 8.230 -0.023 0.130 0.498 34 c N -1.007 117.491 118.600 -0.170 0.000 2.403 34 c HA -0.317 4.048 4.570 -0.341 0.000 0.277 34 c C 2.803 176.845 174.090 -0.080 0.000 1.248 34 c CA 3.078 59.245 56.329 -0.270 0.000 1.762 34 c CB -2.344 39.826 42.510 -0.567 0.000 2.014 34 c HN -0.139 7.831 8.230 -0.244 0.114 0.486 35 S N -0.376 115.265 115.700 -0.099 0.000 2.377 35 S HA -0.116 4.380 4.470 -0.054 -0.059 0.223 35 S C 1.438 176.058 174.600 0.034 0.000 1.030 35 S CA 2.765 60.940 58.200 -0.043 0.000 0.970 35 S CB 0.277 63.441 63.200 -0.059 0.000 0.830 35 S HN -0.022 8.039 8.310 -0.123 0.174 0.473 36 S N -0.111 115.619 115.700 0.049 0.000 2.614 36 S HA 0.164 4.657 4.470 0.037 0.000 0.230 36 S C -0.833 173.809 174.600 0.070 0.000 0.952 36 S CA 0.761 58.992 58.200 0.052 0.000 0.949 36 S CB -0.211 63.015 63.200 0.043 0.000 0.786 36 S HN -0.361 7.888 8.310 0.031 0.079 0.478 37 c N -2.655 116.025 118.600 0.132 0.000 4.154 37 c HA 0.229 4.784 4.570 -0.024 0.000 0.359 37 c C -2.056 171.938 174.090 -0.161 0.000 1.702 37 c CA 0.056 56.418 56.329 0.056 0.000 1.900 37 c CB 1.347 43.958 42.510 0.168 0.000 3.051 37 c HN -0.525 7.760 8.230 0.213 0.073 0.670 38 F N -2.353 117.663 119.950 0.110 0.000 2.599 38 F HA 0.598 5.430 4.527 0.255 -0.153 0.311 38 F C 0.023 175.866 175.800 0.070 0.000 1.076 38 F CA -1.634 56.464 58.000 0.164 0.000 0.937 38 F CB 3.743 42.852 39.000 0.182 0.000 1.282 38 F HN -0.742 7.724 8.300 0.277 0.000 0.460 39 D N 2.327 122.868 120.400 0.235 0.000 2.364 39 D HA 0.033 4.719 4.640 0.077 0.000 0.236 39 D C 1.190 177.512 176.300 0.037 0.000 1.221 39 D CA 1.073 55.144 54.000 0.118 0.000 0.891 39 D CB 1.234 42.111 40.800 0.127 0.000 1.190 39 D HN 0.537 9.096 8.370 0.316 0.000 0.449 40 V N 2.414 122.314 119.914 -0.023 0.000 2.428 40 V HA -0.403 3.668 4.120 -0.083 0.000 0.255 40 V C 1.690 177.664 176.094 -0.200 0.000 1.080 40 V CA 3.942 66.190 62.300 -0.086 0.000 1.083 40 V CB 0.019 31.809 31.823 -0.055 0.000 0.665 40 V HN 0.371 8.561 8.190 0.001 0.000 0.461 41 V N -1.462 118.277 119.914 -0.292 0.000 2.307 41 V HA -0.221 3.643 4.120 -0.427 0.000 0.245 41 V C 2.159 177.607 176.094 -1.076 0.000 1.045 41 V CA 4.082 66.017 62.300 -0.609 0.000 1.024 41 V CB -0.757 30.718 31.823 -0.580 0.000 0.651 41 V HN -0.092 7.955 8.190 -0.186 0.031 0.449 42 G N -1.927 106.309 108.800 -0.939 0.000 2.421 42 G HA2 -0.281 3.110 3.960 -0.949 0.000 0.217 42 G HA3 -0.281 3.835 3.960 0.260 0.000 0.217 42 G C 0.678 175.397 174.900 -0.300 0.000 1.143 42 G CA 1.544 46.356 45.100 -0.479 0.000 0.784 42 G HN -0.301 7.604 8.290 -0.492 0.090 0.541 43 E N 2.992 123.061 120.200 -0.217 0.000 2.021 43 E HA -0.452 3.895 4.350 -0.279 -0.164 0.200 43 E C 1.700 178.090 176.600 -0.349 0.000 1.015 43 E CA 3.223 59.471 56.400 -0.254 0.000 0.824 43 E CB -0.094 29.507 29.700 -0.165 0.000 0.762 43 E HN 0.295 8.459 8.360 -0.135 0.115 0.454 44 Q N -0.348 119.273 119.800 -0.298 0.000 2.124 44 Q HA -0.295 3.899 4.340 -0.242 0.000 0.202 44 Q C 2.327 178.178 176.000 -0.248 0.000 0.977 44 Q CA 2.977 58.630 55.803 -0.250 0.000 0.850 44 Q CB -0.110 28.515 28.738 -0.189 0.000 0.901 44 Q HN -0.537 7.563 8.270 -0.283 0.000 0.429 45 A N -1.835 120.821 122.820 -0.274 0.000 1.969 45 A HA -0.233 4.052 4.320 -0.058 0.000 0.218 45 A C 1.007 178.516 177.584 -0.124 0.000 1.169 45 A CA 2.594 54.567 52.037 -0.106 0.000 0.635 45 A CB -0.694 18.252 19.000 -0.091 0.000 0.810 45 A HN -0.475 7.437 8.150 -0.383 0.009 0.445 46 c N -1.223 117.058 118.600 -0.531 0.000 2.518 46 c HA -0.095 3.446 4.570 -1.715 0.000 0.279 46 c C 2.539 176.207 174.090 -0.703 0.000 1.279 46 c CA 1.782 57.428 56.329 -1.138 0.000 1.703 46 c CB -0.415 41.243 42.510 -1.421 0.000 2.072 46 c HN 0.006 7.842 8.230 -0.475 0.109 0.487 47 Q N -0.370 119.065 119.800 -0.608 0.000 2.297 47 Q HA -0.327 3.568 4.340 -0.743 0.000 0.208 47 Q C 1.491 177.382 176.000 -0.181 0.000 0.981 47 Q CA 2.663 58.107 55.803 -0.598 0.000 0.876 47 Q CB -0.002 28.237 28.738 -0.831 0.000 0.921 47 Q HN 0.517 8.313 8.270 -0.613 0.106 0.446 48 M N -6.181 113.326 119.600 -0.156 0.000 2.509 48 M HA 0.132 4.614 4.480 0.002 0.000 0.250 48 M C 0.736 177.016 176.300 -0.034 0.000 1.132 48 M CA 1.330 56.602 55.300 -0.048 0.000 1.080 48 M CB 0.398 32.980 32.600 -0.031 0.000 1.408 48 M HN -0.418 7.712 8.290 -0.221 0.028 0.484 49 S N -1.300 114.342 115.700 -0.097 0.000 2.559 49 S HA 0.097 4.576 4.470 0.014 0.000 0.226 49 S C -0.547 173.980 174.600 -0.121 0.000 1.000 49 S CA -0.404 57.762 58.200 -0.056 0.000 0.948 49 S CB 1.416 64.645 63.200 0.047 0.000 0.870 49 S HN -0.092 7.903 8.310 -0.207 0.191 0.497 50 A N 2.011 124.743 122.820 -0.147 0.000 2.280 50 A HA 0.088 4.294 4.320 -0.188 0.000 0.320 50 A C -1.721 175.857 177.584 -0.010 0.000 1.366 50 A CA -0.481 51.477 52.037 -0.133 0.000 0.938 50 A CB 0.157 19.049 19.000 -0.180 0.000 1.157 50 A HN -0.703 7.368 8.150 -0.132 0.000 0.536 51 Q N 4.456 124.242 119.800 -0.023 0.000 2.616 51 Q HA 0.294 4.631 4.340 -0.005 0.000 0.250 51 Q C -0.870 175.124 176.000 -0.010 0.000 0.991 51 Q CA -1.535 54.263 55.803 -0.008 0.000 0.707 51 Q CB 1.304 30.039 28.738 -0.004 0.000 1.247 51 Q HN 0.121 8.366 8.270 -0.043 0.000 0.491 52 C N 0.000 119.294 119.300 -0.010 0.000 2.653 52 C HA 0.000 4.457 4.460 -0.005 0.000 0.325 52 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 52 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 52 C HN 0.000 8.224 8.230 -0.010 0.000 0.568