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 1chl_1_A DATA FIRST_RESID 1 DATA SEQUENCE McMPcFTTDH QMARKcDDcc GGKGRGKcYG PQcLcR 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 M HA 0.000 4.511 4.480 0.051 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 c N 1.128 119.749 118.600 0.035 0.000 2.656 2 c HA 0.530 5.113 4.570 0.023 0.000 0.404 2 c C -0.073 174.036 174.090 0.031 0.000 1.423 2 c CA -1.463 54.882 56.329 0.026 0.000 1.784 2 c CB 2.544 45.064 42.510 0.017 0.000 2.093 2 c HN 0.266 8.521 8.230 0.041 0.000 0.492 3 M N 1.982 121.598 119.600 0.027 0.000 2.214 3 M HA -0.002 4.500 4.480 0.035 0.000 0.306 3 M C -1.812 174.520 176.300 0.053 0.000 0.998 3 M CA 0.788 56.109 55.300 0.036 0.000 1.071 3 M CB -1.024 31.593 32.600 0.030 0.000 1.466 3 M HN 0.337 8.639 8.290 0.021 0.000 0.433 4 P HA -0.088 4.404 4.420 0.120 0.000 0.293 4 P C -1.335 176.045 177.300 0.133 0.000 1.285 4 P CA -0.030 63.146 63.100 0.127 0.000 0.775 4 P CB 0.566 32.359 31.700 0.155 0.000 1.351 5 c N -0.949 117.785 118.600 0.225 0.000 3.335 5 c HA 0.331 4.901 4.570 -0.000 0.000 0.217 5 c C -0.567 173.444 174.090 -0.130 0.000 1.330 5 c CA -0.407 55.937 56.329 0.026 0.000 1.470 5 c CB -1.700 40.750 42.510 -0.099 0.000 1.806 5 c HN 0.355 8.835 8.230 0.417 0.000 0.468 6 F N 1.430 121.373 119.950 -0.012 0.000 2.481 6 F HA 0.196 4.716 4.527 -0.012 0.000 0.386 6 F C -1.255 174.535 175.800 -0.017 0.000 1.454 6 F CA -0.275 57.718 58.000 -0.012 0.000 1.092 6 F CB 1.672 40.668 39.000 -0.007 0.000 1.346 6 F HN -0.310 8.111 8.300 0.202 0.000 0.511 7 T N 0.590 115.180 114.554 0.060 0.000 2.893 7 T HA 0.310 4.688 4.350 0.048 0.000 0.291 7 T C 0.168 174.854 174.700 -0.024 0.000 1.028 7 T CA -1.275 60.843 62.100 0.030 0.000 0.995 7 T CB 2.152 71.037 68.868 0.028 0.000 1.051 7 T HN -0.525 7.716 8.240 0.002 0.000 0.470 8 T N 0.857 115.388 114.554 -0.040 0.000 0.542 8 T HA -0.427 3.855 4.350 -0.113 0.000 0.774 8 T C -1.365 173.264 174.700 -0.117 0.000 0.992 8 T CA 1.214 63.259 62.100 -0.091 0.000 4.076 8 T CB -0.176 68.646 68.868 -0.077 0.000 2.303 8 T HN 0.147 8.372 8.240 -0.025 0.000 0.398 9 D N -2.247 118.053 120.400 -0.168 0.000 1.847 9 D HA 0.053 4.655 4.640 -0.064 0.000 0.433 9 D C 0.552 176.887 176.300 0.058 0.000 1.046 9 D CA 0.912 54.851 54.000 -0.101 0.000 1.009 9 D CB 1.255 41.962 40.800 -0.156 0.000 1.834 9 D HN 0.048 8.295 8.370 -0.204 0.000 0.542 10 H N -1.249 117.804 119.070 -0.028 0.000 2.539 10 H HA 0.113 4.652 4.556 -0.030 0.000 0.267 10 H C -0.401 174.911 175.328 -0.026 0.000 0.982 10 H CA -0.343 55.689 56.048 -0.026 0.000 1.146 10 H CB 0.448 30.199 29.762 -0.019 0.000 1.382 10 H HN -0.006 8.021 8.280 -0.422 0.000 0.577 11 Q N -2.369 117.463 119.800 0.053 0.000 3.112 11 Q HA 0.026 4.380 4.340 0.023 0.000 0.300 11 Q C -1.506 174.487 176.000 -0.012 0.000 0.760 11 Q CA -0.266 55.547 55.803 0.018 0.000 0.979 11 Q CB 0.228 28.975 28.738 0.014 0.000 1.512 11 Q HN -0.357 7.836 8.270 0.007 0.080 0.378 12 M N -0.138 119.449 119.600 -0.022 0.000 2.999 12 M HA 0.070 4.529 4.480 -0.034 0.000 0.246 12 M C 0.236 176.508 176.300 -0.046 0.000 1.478 12 M CA 1.658 56.933 55.300 -0.041 0.000 1.243 12 M CB 1.748 34.307 32.600 -0.069 0.000 1.213 12 M HN 0.018 8.300 8.290 -0.014 0.000 0.564 13 A N -1.957 120.832 122.820 -0.053 0.000 2.259 13 A HA -0.008 4.271 4.320 -0.070 0.000 0.208 13 A C 1.094 178.653 177.584 -0.042 0.000 1.201 13 A CA 1.018 53.019 52.037 -0.061 0.000 0.824 13 A CB -0.673 18.283 19.000 -0.075 0.000 0.838 13 A HN 0.291 8.412 8.150 -0.050 0.000 0.485 14 R N -3.324 117.160 120.500 -0.028 0.000 2.276 14 R HA -0.181 4.147 4.340 -0.020 0.000 0.203 14 R C 0.500 176.790 176.300 -0.017 0.000 1.017 14 R CA 1.714 57.803 56.100 -0.019 0.000 1.010 14 R CB -0.211 30.084 30.300 -0.009 0.000 0.900 14 R HN 0.136 8.288 8.270 -0.025 0.103 0.469 15 K N -5.625 114.763 120.400 -0.020 0.000 2.491 15 K HA 0.304 4.617 4.320 -0.012 0.000 0.211 15 K C 0.310 176.900 176.600 -0.018 0.000 1.210 15 K CA 0.692 56.970 56.287 -0.015 0.000 1.003 15 K CB 0.618 33.112 32.500 -0.010 0.000 1.009 15 K HN -0.606 7.579 8.250 -0.025 0.050 0.577 16 c N 1.752 120.335 118.600 -0.029 0.000 2.496 16 c HA -0.345 4.212 4.570 -0.021 0.000 0.281 16 c C 0.719 174.788 174.090 -0.035 0.000 1.250 16 c CA 5.349 61.658 56.329 -0.034 0.000 1.717 16 c CB -1.257 41.218 42.510 -0.057 0.000 2.082 16 c HN -0.310 7.900 8.230 -0.034 0.000 0.472 17 D N -0.344 120.028 120.400 -0.047 0.000 2.133 17 D HA -0.333 4.253 4.640 -0.045 0.027 0.192 17 D C 1.683 177.972 176.300 -0.019 0.000 1.001 17 D CA 4.025 58.001 54.000 -0.040 0.000 0.844 17 D CB -0.250 40.524 40.800 -0.043 0.000 0.944 17 D HN -0.102 8.234 8.370 -0.057 0.000 0.447 18 D N -1.306 119.084 120.400 -0.017 0.000 2.144 18 D HA -0.250 4.451 4.640 -0.006 -0.065 0.199 18 D C 1.456 177.754 176.300 -0.004 0.000 0.984 18 D CA 2.713 56.708 54.000 -0.008 0.000 0.834 18 D CB -0.260 40.536 40.800 -0.008 0.000 0.955 18 D HN 0.153 8.511 8.370 -0.021 -0.000 0.465 19 c N -2.055 116.542 118.600 -0.004 0.000 2.401 19 c HA -0.328 4.244 4.570 0.002 0.000 0.276 19 c C 1.614 175.708 174.090 0.006 0.000 1.233 19 c CA 1.982 58.312 56.329 0.002 0.000 1.753 19 c CB -1.550 40.962 42.510 0.003 0.000 2.029 19 c HN -0.368 7.748 8.230 -0.009 0.109 0.478 20 c N -2.110 116.495 118.600 0.007 0.000 2.485 20 c HA -0.158 4.423 4.570 0.018 0.000 0.278 20 c C 0.697 174.794 174.090 0.012 0.000 1.356 20 c CA 1.313 57.651 56.329 0.015 0.000 1.747 20 c CB 0.078 42.601 42.510 0.022 0.000 2.001 20 c HN -0.230 7.995 8.230 0.002 0.006 0.501 21 G N -3.352 105.452 108.800 0.007 0.000 4.204 21 G HA2 -0.048 3.915 3.960 0.006 0.000 0.198 21 G HA3 -0.048 3.917 3.960 0.009 0.000 0.198 21 G C -1.362 173.539 174.900 0.002 0.000 0.964 21 G CA 0.270 45.374 45.100 0.006 0.000 0.914 21 G HN -0.159 8.048 8.290 0.003 0.085 0.317 22 G N 0.588 109.388 108.800 0.000 0.000 2.479 22 G HA2 -0.267 3.786 3.960 -0.009 0.000 0.686 22 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.686 22 G C -1.311 173.588 174.900 -0.002 0.000 1.295 22 G CA -0.283 44.815 45.100 -0.004 0.000 0.922 22 G HN -0.798 7.557 8.290 0.002 -0.064 0.582 23 K N -0.842 119.555 120.400 -0.004 0.000 3.291 23 K HA -0.319 3.998 4.320 -0.004 0.000 0.290 23 K C -0.076 176.523 176.600 -0.000 0.000 1.235 23 K CA 0.790 57.075 56.287 -0.002 0.000 0.848 23 K CB -1.056 31.445 32.500 0.001 0.000 1.295 23 K HN 0.682 8.928 8.250 -0.007 0.000 0.497 24 G N -5.945 102.852 108.800 -0.005 0.000 2.132 24 G HA2 -0.382 3.696 3.960 -0.015 0.000 0.228 24 G HA3 -0.382 3.580 3.960 0.003 0.000 0.228 24 G C -0.361 174.544 174.900 0.009 0.000 1.000 24 G CA -0.013 45.085 45.100 -0.003 0.000 0.693 24 G HN 0.142 8.571 8.290 -0.011 -0.145 0.515 25 R N -0.866 119.638 120.500 0.008 0.000 2.702 25 R HA 0.065 4.427 4.340 0.036 0.000 0.314 25 R C -1.582 174.731 176.300 0.021 0.000 1.152 25 R CA -0.983 55.130 56.100 0.022 0.000 1.097 25 R CB 0.077 30.388 30.300 0.018 0.000 1.343 25 R HN -0.386 7.878 8.270 0.000 0.007 0.575 26 G N -3.178 105.621 108.800 -0.002 0.000 2.299 26 G HA2 0.039 4.245 3.960 0.003 0.000 0.312 26 G HA3 0.039 3.986 3.960 -0.021 0.000 0.312 26 G C -2.429 172.399 174.900 -0.120 0.000 1.654 26 G CA 0.228 45.310 45.100 -0.030 0.000 0.912 26 G HN -0.805 7.468 8.290 -0.012 0.009 0.667 27 K N -0.008 120.236 120.400 -0.261 0.000 2.367 27 K HA 0.472 4.646 4.320 -0.244 0.000 0.272 27 K C -2.340 173.974 176.600 -0.477 0.000 1.046 27 K CA -1.933 54.119 56.287 -0.392 0.000 0.895 27 K CB 4.126 36.312 32.500 -0.524 0.000 1.512 27 K HN 0.095 8.186 8.250 -0.265 0.000 0.433 28 c N 0.336 118.686 118.600 -0.416 0.000 2.192 28 c HA 0.079 4.538 4.570 -0.186 0.000 0.337 28 c C -0.506 173.419 174.090 -0.274 0.000 1.103 28 c CA -0.213 55.952 56.329 -0.274 0.000 1.581 28 c CB -2.664 39.724 42.510 -0.203 0.000 2.070 28 c HN 0.216 8.228 8.230 -0.364 0.000 0.485 29 Y N 5.849 126.160 120.300 0.019 0.000 2.594 29 Y HA -0.031 4.530 4.550 0.019 0.000 0.342 29 Y C 0.723 176.658 175.900 0.059 0.000 1.010 29 Y CA -1.240 56.878 58.100 0.029 0.000 1.270 29 Y CB -1.430 37.046 38.460 0.026 0.000 1.125 29 Y HN -0.100 8.146 8.280 -0.056 0.000 0.513 30 G N 7.400 116.332 108.800 0.219 0.000 2.622 30 G HA2 -0.413 3.666 3.960 0.198 0.000 0.307 30 G HA3 -0.413 3.660 3.960 0.188 0.000 0.307 30 G C -2.223 172.860 174.900 0.305 0.000 1.226 30 G CA 0.284 45.512 45.100 0.213 0.000 0.997 30 G HN -0.213 8.190 8.290 0.189 0.000 0.551 31 P HA 0.126 4.883 4.420 0.562 0.000 0.231 31 P C -1.693 175.718 177.300 0.186 0.000 1.833 31 P CA -0.427 62.839 63.100 0.276 0.000 1.023 31 P CB -0.670 31.070 31.700 0.067 0.000 1.643 32 Q N -2.107 117.809 119.800 0.193 0.000 2.364 32 Q HA 0.155 4.569 4.340 0.123 0.000 0.251 32 Q C -2.815 173.273 176.000 0.147 0.000 0.927 32 Q CA -0.126 55.764 55.803 0.146 0.000 0.924 32 Q CB 2.868 31.681 28.738 0.125 0.000 1.419 32 Q HN -0.326 7.985 8.270 0.218 0.090 0.427 33 c N 6.776 125.436 118.600 0.100 0.000 2.394 33 c HA 0.501 5.227 4.570 0.012 -0.150 0.362 33 c C -0.841 173.303 174.090 0.091 0.000 1.268 33 c CA -0.386 55.975 56.329 0.054 0.000 1.828 33 c CB -1.342 41.181 42.510 0.021 0.000 2.442 33 c HN 0.525 8.811 8.230 0.093 0.000 0.549 34 L N 6.657 127.963 121.223 0.137 0.000 2.194 34 L HA 0.482 4.892 4.340 0.117 0.000 0.248 34 L C -1.211 175.752 176.870 0.155 0.000 1.071 34 L CA -1.545 53.404 54.840 0.182 0.000 0.901 34 L CB 3.967 46.198 42.059 0.287 0.000 1.497 34 L HN -0.224 8.060 8.230 0.091 0.000 0.442 35 c N -3.556 115.132 118.600 0.147 0.000 2.411 35 c HA 0.236 4.938 4.570 0.074 -0.087 0.358 35 c C 0.263 174.464 174.090 0.184 0.000 1.349 35 c CA -1.614 54.783 56.329 0.113 0.000 2.326 35 c CB 0.087 42.639 42.510 0.071 0.000 2.166 35 c HN 0.055 8.364 8.230 0.131 0.000 0.609 36 R N 0.000 120.577 120.500 0.129 0.000 2.786 36 R HA 0.000 4.475 4.340 0.225 0.000 0.208 36 R CA 0.000 56.189 56.100 0.148 0.000 0.921 36 R CB 0.000 30.349 30.300 0.083 0.000 0.687 36 R HN 0.000 8.214 8.270 0.082 0.105 0.535