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 1eja_1_B DATA FIRST_RESID 7 DATA SEQUENCE TTPcGPVTcS GAQMcEVDKc VcSDLHcKVK cEHGFKKDDN GcEYAcIcAD DATA SEQUENCE APQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.000 0.000 1.109 7 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 7 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 8 T N 1.144 115.699 114.554 0.001 0.000 3.610 8 T HA 0.436 4.785 4.350 -0.000 0.000 0.419 8 T C -3.461 171.241 174.700 0.004 0.000 1.582 8 T CA -1.159 60.943 62.100 0.004 0.000 1.146 8 T CB 1.112 69.984 68.868 0.006 0.000 1.460 8 T HN 0.302 nan 8.240 nan 0.000 0.465 9 P HA 0.457 nan 4.420 nan 0.000 0.268 9 P C -0.545 176.759 177.300 0.006 0.000 1.208 9 P CA -0.334 62.768 63.100 0.004 0.000 0.777 9 P CB 0.413 32.116 31.700 0.004 0.000 0.875 10 c N 3.131 121.734 118.600 0.006 0.000 2.924 10 c HA 0.603 5.172 4.570 -0.000 0.000 0.400 10 c C 0.936 175.031 174.090 0.007 0.000 1.032 10 c CA 0.891 57.224 56.329 0.007 0.000 1.236 10 c CB -0.498 42.016 42.510 0.008 0.000 1.660 10 c HN 0.984 nan 8.230 nan 0.000 0.510 11 G N 7.516 116.321 108.800 0.007 0.000 2.634 11 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.309 11 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.309 11 G C -1.393 173.510 174.900 0.006 0.000 1.265 11 G CA 0.643 45.747 45.100 0.007 0.000 0.998 11 G HN 0.585 nan 8.290 nan 0.000 0.551 12 P HA 0.216 nan 4.420 nan 0.000 0.229 12 P C 0.837 178.139 177.300 0.004 0.000 1.160 12 P CA 1.545 64.648 63.100 0.004 0.000 0.777 12 P CB -0.127 31.576 31.700 0.004 0.000 0.814 13 V N -4.199 115.718 119.914 0.004 0.000 3.204 13 V HA 0.824 4.944 4.120 -0.000 0.000 0.316 13 V C -0.423 175.673 176.094 0.003 0.000 1.160 13 V CA -0.725 61.577 62.300 0.003 0.000 1.044 13 V CB 1.251 33.076 31.823 0.003 0.000 1.136 13 V HN 0.017 nan 8.190 nan 0.000 0.455 14 T N -1.685 112.871 114.554 0.002 0.000 2.949 14 T HA 0.485 4.835 4.350 -0.000 0.000 0.300 14 T C -0.444 174.256 174.700 0.001 0.000 0.988 14 T CA -0.379 61.722 62.100 0.002 0.000 0.993 14 T CB 0.135 69.004 68.868 0.001 0.000 0.984 14 T HN 0.985 nan 8.240 nan 0.000 0.442 15 c N 3.994 122.594 118.600 0.001 0.000 2.632 15 c HA 0.701 5.271 4.570 -0.000 0.000 0.415 15 c C 1.422 175.511 174.090 -0.002 0.000 1.332 15 c CA -0.548 55.780 56.329 -0.001 0.000 1.874 15 c CB -0.839 41.671 42.510 -0.000 0.000 2.596 15 c HN 1.073 nan 8.230 nan 0.000 0.590 16 S N 2.525 118.223 115.700 -0.004 0.000 2.739 16 S HA 0.808 5.278 4.470 -0.000 0.000 0.306 16 S C 0.877 175.473 174.600 -0.007 0.000 1.115 16 S CA 0.117 58.314 58.200 -0.005 0.000 0.985 16 S CB 1.077 64.274 63.200 -0.005 0.000 1.133 16 S HN 1.617 nan 8.310 nan 0.000 0.541 17 G N 1.642 110.437 108.800 -0.007 0.000 2.689 17 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.371 17 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.371 17 G C 1.071 175.963 174.900 -0.013 0.000 1.062 17 G CA 1.460 46.554 45.100 -0.010 0.000 0.873 17 G HN 1.976 nan 8.290 nan 0.000 0.697 18 A N 0.309 123.120 122.820 -0.016 0.000 2.327 18 A HA 0.479 4.799 4.320 -0.000 0.000 0.228 18 A C 1.063 178.633 177.584 -0.022 0.000 1.275 18 A CA 0.798 52.822 52.037 -0.022 0.000 0.875 18 A CB -0.067 18.918 19.000 -0.025 0.000 0.925 18 A HN 0.588 nan 8.150 nan 0.000 0.493 19 Q N 0.202 119.992 119.800 -0.016 0.000 2.241 19 Q HA 0.511 4.851 4.340 -0.000 0.000 0.254 19 Q C -0.654 175.339 176.000 -0.011 0.000 0.917 19 Q CA -0.327 55.468 55.803 -0.014 0.000 0.919 19 Q CB 1.400 30.133 28.738 -0.009 0.000 1.237 19 Q HN 0.327 nan 8.270 nan 0.000 0.434 20 M N 1.172 120.766 119.600 -0.010 0.000 2.404 20 M HA 0.252 4.732 4.480 -0.000 0.000 0.338 20 M C -0.462 175.841 176.300 0.004 0.000 1.150 20 M CA -0.880 54.419 55.300 -0.002 0.000 1.016 20 M CB 1.231 33.830 32.600 -0.002 0.000 1.672 20 M HN 0.746 nan 8.290 nan 0.000 0.448 21 c N 3.293 121.899 118.600 0.010 0.000 2.415 21 c HA 0.401 4.970 4.570 -0.000 0.000 0.369 21 c C 0.417 174.518 174.090 0.018 0.000 1.279 21 c CA -0.237 56.099 56.329 0.012 0.000 1.886 21 c CB -0.412 42.106 42.510 0.012 0.000 2.468 21 c HN 0.959 nan 8.230 nan 0.000 0.553 22 E N 4.857 125.068 120.200 0.018 0.000 2.256 22 E HA 0.451 4.801 4.350 -0.000 0.000 0.243 22 E C 0.773 177.385 176.600 0.021 0.000 0.925 22 E CA -0.365 56.049 56.400 0.023 0.000 0.748 22 E CB 0.571 30.285 29.700 0.024 0.000 1.206 22 E HN 0.874 nan 8.360 nan 0.000 0.428 23 V N 3.413 123.340 119.914 0.021 0.000 0.643 23 V HA -0.486 3.634 4.120 -0.000 0.000 0.092 23 V C 1.011 177.114 176.094 0.015 0.000 1.388 23 V CA 2.513 64.824 62.300 0.019 0.000 3.247 23 V CB -1.307 30.527 31.823 0.019 0.000 0.496 23 V HN 0.890 nan 8.190 nan 0.000 0.497 24 D N 0.588 120.996 120.400 0.013 0.000 2.520 24 D HA 0.264 4.904 4.640 -0.000 0.000 0.223 24 D C 0.186 176.492 176.300 0.009 0.000 1.186 24 D CA 0.456 54.462 54.000 0.010 0.000 0.821 24 D CB 0.132 40.938 40.800 0.010 0.000 1.072 24 D HN 0.909 nan 8.370 nan 0.000 0.518 25 K N -0.614 119.792 120.400 0.010 0.000 2.385 25 K HA 0.693 5.013 4.320 -0.000 0.000 0.248 25 K C -1.248 175.356 176.600 0.007 0.000 0.955 25 K CA -0.792 55.499 56.287 0.008 0.000 0.816 25 K CB 1.829 34.334 32.500 0.008 0.000 1.250 25 K HN -0.098 nan 8.250 nan 0.000 0.434 26 c N 2.719 121.322 118.600 0.004 0.000 2.281 26 c HA 0.774 5.344 4.570 -0.000 0.000 0.325 26 c C 0.197 174.286 174.090 -0.001 0.000 1.282 26 c CA -0.050 56.281 56.329 0.002 0.000 1.640 26 c CB -0.227 42.283 42.510 0.000 0.000 2.288 26 c HN 0.768 nan 8.230 nan 0.000 0.507 27 V N 2.485 122.397 119.914 -0.003 0.000 3.377 27 V HA 0.378 4.497 4.120 -0.000 0.000 0.295 27 V C 0.435 176.522 176.094 -0.012 0.000 1.955 27 V CA 0.393 62.688 62.300 -0.008 0.000 0.951 27 V CB 0.269 32.089 31.823 -0.006 0.000 1.102 27 V HN 0.898 nan 8.190 nan 0.000 0.473 28 c N -0.377 118.212 118.600 -0.018 0.000 5.885 28 c HA -0.152 4.418 4.570 -0.000 0.000 0.327 28 c C 1.447 175.507 174.090 -0.050 0.000 2.426 28 c CA 2.239 58.553 56.329 -0.026 0.000 2.190 28 c CB -2.035 40.471 42.510 -0.007 0.000 3.229 28 c HN 3.088 nan 8.230 nan 0.000 0.266 29 S N 0.264 115.936 115.700 -0.047 0.000 3.223 29 S HA -0.069 4.401 4.470 -0.000 0.000 0.856 29 S C -1.133 173.411 174.600 -0.094 0.000 1.079 29 S CA 0.992 59.147 58.200 -0.075 0.000 1.166 29 S CB -0.157 62.980 63.200 -0.104 0.000 0.818 29 S HN 0.741 nan 8.310 nan 0.000 0.256 30 D N 2.443 122.779 120.400 -0.108 0.000 2.468 30 D HA 0.421 5.060 4.640 -0.000 0.000 0.272 30 D C -0.748 175.361 176.300 -0.319 0.000 1.221 30 D CA -0.228 53.705 54.000 -0.111 0.000 0.860 30 D CB 0.918 41.805 40.800 0.145 0.000 1.190 30 D HN 0.479 nan 8.370 nan 0.000 0.509 31 L N 2.544 123.405 121.223 -0.605 0.000 2.262 31 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 31 L C -1.071 175.346 176.870 -0.754 0.000 1.035 31 L CA -0.015 54.550 54.840 -0.457 0.000 0.820 31 L CB 0.145 42.027 42.059 -0.294 0.000 1.204 31 L HN 0.289 nan 8.230 nan 0.000 0.424 32 H N 1.774 120.703 119.070 -0.235 0.000 2.907 32 H HA 0.578 5.134 4.556 -0.000 0.000 0.361 32 H C -0.312 174.971 175.328 -0.076 0.000 1.194 32 H CA -0.511 55.367 56.048 -0.283 0.000 1.152 32 H CB 1.081 30.351 29.762 -0.819 0.000 1.867 32 H HN 0.763 nan 8.280 nan 0.000 0.561 33 c N -0.206 118.511 118.600 0.194 0.000 2.520 33 c HA 0.394 4.963 4.570 -0.000 0.000 0.376 33 c C 0.613 174.857 174.090 0.257 0.000 1.268 33 c CA -1.002 55.439 56.329 0.187 0.000 2.414 33 c CB 0.249 42.872 42.510 0.188 0.000 2.521 33 c HN 0.791 nan 8.230 nan 0.000 0.618 34 K N 1.755 122.257 120.400 0.170 0.000 3.041 34 K HA 0.334 4.654 4.320 -0.000 0.000 0.243 34 K C -0.337 176.338 176.600 0.124 0.000 1.167 34 K CA -0.074 56.309 56.287 0.160 0.000 1.235 34 K CB -0.081 32.478 32.500 0.099 0.000 1.205 34 K HN 0.554 nan 8.250 nan 0.000 0.448 35 V N 1.083 121.078 119.914 0.136 0.000 2.834 35 V HA 0.174 4.293 4.120 -0.000 0.000 0.313 35 V C 0.374 176.445 176.094 -0.037 0.000 1.060 35 V CA -0.960 61.366 62.300 0.044 0.000 0.989 35 V CB 1.759 33.601 31.823 0.032 0.000 1.041 35 V HN 0.239 nan 8.190 nan 0.000 0.459 36 K N 1.207 121.561 120.400 -0.077 0.000 2.322 36 K HA 0.347 4.667 4.320 -0.000 0.000 0.283 36 K C -0.989 175.470 176.600 -0.234 0.000 1.042 36 K CA -0.255 55.946 56.287 -0.143 0.000 0.958 36 K CB 0.693 33.133 32.500 -0.100 0.000 0.984 36 K HN 0.656 nan 8.250 nan 0.000 0.473 37 c N 3.532 121.918 118.600 -0.357 0.000 2.239 37 c HA 0.142 4.712 4.570 -0.000 0.000 0.323 37 c C 1.518 175.453 174.090 -0.259 0.000 1.205 37 c CA -0.694 55.414 56.329 -0.369 0.000 1.584 37 c CB -0.446 41.677 42.510 -0.646 0.000 2.201 37 c HN 0.912 nan 8.230 nan 0.000 0.475 38 E N 0.907 120.974 120.200 -0.222 0.000 2.164 38 E HA -0.268 4.082 4.350 -0.000 0.000 0.206 38 E C 0.279 176.561 176.600 -0.529 0.000 1.032 38 E CA 1.898 58.094 56.400 -0.341 0.000 0.832 38 E CB -0.026 29.489 29.700 -0.307 0.000 0.742 38 E HN 0.814 nan 8.360 nan 0.000 0.460 39 H N -1.387 117.624 119.070 -0.099 0.000 2.510 39 H HA 0.391 4.947 4.556 -0.000 0.000 0.266 39 H C 0.222 175.499 175.328 -0.084 0.000 1.146 39 H CA 0.096 56.100 56.048 -0.073 0.000 0.993 39 H CB 1.152 30.885 29.762 -0.049 0.000 1.727 39 H HN 0.307 nan 8.280 nan 0.000 0.590 40 G N 0.062 108.804 108.800 -0.097 0.000 2.796 40 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.571 40 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.571 40 G C -0.535 174.255 174.900 -0.183 0.000 1.370 40 G CA -0.922 44.097 45.100 -0.134 0.000 0.856 40 G HN 0.150 nan 8.290 nan 0.000 0.538 41 F N 0.679 120.617 119.950 -0.020 0.000 2.406 41 F HA 0.466 4.993 4.527 -0.000 0.000 0.327 41 F C 1.516 177.363 175.800 0.078 0.000 1.153 41 F CA -0.005 58.014 58.000 0.031 0.000 1.218 41 F CB 0.763 39.770 39.000 0.011 0.000 1.215 41 F HN 0.334 nan 8.300 nan 0.000 0.570 42 K N 2.549 123.120 120.400 0.286 0.000 2.378 42 K HA 0.151 4.471 4.320 -0.000 0.000 0.288 42 K C -0.713 176.036 176.600 0.248 0.000 1.057 42 K CA -0.178 56.207 56.287 0.164 0.000 0.971 42 K CB 0.355 32.853 32.500 -0.002 0.000 0.975 42 K HN 0.517 nan 8.250 nan 0.000 0.475 43 K N 2.542 123.050 120.400 0.181 0.000 2.270 43 K HA 0.364 4.684 4.320 -0.000 0.000 0.255 43 K C -1.255 175.417 176.600 0.119 0.000 0.936 43 K CA -1.112 55.293 56.287 0.196 0.000 0.809 43 K CB 1.340 33.928 32.500 0.146 0.000 1.131 43 K HN 0.554 nan 8.250 nan 0.000 0.427 44 D N 1.504 121.982 120.400 0.131 0.000 2.633 44 D HA 0.239 4.878 4.640 -0.000 0.000 0.198 44 D C -0.734 175.618 176.300 0.086 0.000 1.273 44 D CA -0.535 53.509 54.000 0.074 0.000 0.830 44 D CB 1.058 41.871 40.800 0.021 0.000 1.771 44 D HN 0.563 nan 8.370 nan 0.000 0.547 45 D N 1.246 121.683 120.400 0.062 0.000 3.598 45 D HA -0.198 4.442 4.640 -0.000 0.000 0.217 45 D C 0.957 177.290 176.300 0.055 0.000 1.006 45 D CA 1.268 55.300 54.000 0.054 0.000 2.236 45 D CB -1.157 39.680 40.800 0.062 0.000 1.213 45 D HN 0.454 nan 8.370 nan 0.000 0.510 46 N N 1.435 120.178 118.700 0.072 0.000 2.305 46 N HA 0.370 5.110 4.740 -0.000 0.000 0.179 46 N C 1.322 176.864 175.510 0.053 0.000 1.019 46 N CA 1.892 54.975 53.050 0.055 0.000 0.869 46 N CB 0.859 39.375 38.487 0.048 0.000 1.000 46 N HN 0.650 nan 8.380 nan 0.000 0.431 47 G N -0.233 108.612 108.800 0.076 0.000 2.384 47 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.668 47 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.668 47 G C -0.178 174.771 174.900 0.082 0.000 1.280 47 G CA -0.845 44.298 45.100 0.071 0.000 0.992 47 G HN 0.359 nan 8.290 nan 0.000 0.512 48 c N -1.847 116.799 118.600 0.077 0.000 0.168 48 c HA 0.011 4.581 4.570 -0.000 0.000 0.017 48 c C 0.770 174.943 174.090 0.139 0.000 0.171 48 c CA 1.361 57.741 56.329 0.085 0.000 0.499 48 c CB -1.551 40.990 42.510 0.052 0.000 3.212 48 c HN 1.283 nan 8.230 nan 0.000 1.118 49 E N -1.579 118.727 120.200 0.177 0.000 2.355 49 E HA 0.688 5.037 4.350 -0.000 0.000 0.261 49 E C -1.356 175.433 176.600 0.314 0.000 0.943 49 E CA -0.561 56.014 56.400 0.292 0.000 0.806 49 E CB 0.819 30.690 29.700 0.285 0.000 1.286 49 E HN 0.479 nan 8.360 nan 0.000 0.424 50 Y N 0.456 120.908 120.300 0.253 0.000 2.320 50 Y HA 0.348 4.898 4.550 -0.001 0.000 0.324 50 Y C 1.072 177.123 175.900 0.251 0.000 1.190 50 Y CA 0.133 58.343 58.100 0.184 0.000 1.215 50 Y CB 1.390 39.955 38.460 0.176 0.000 1.221 50 Y HN 0.742 nan 8.280 nan 0.000 0.486 51 A N 1.507 124.370 122.820 0.071 0.000 1.848 51 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 51 A C 1.238 178.998 177.584 0.293 0.000 1.220 51 A CA 1.994 54.022 52.037 -0.015 0.000 0.645 51 A CB -1.132 17.822 19.000 -0.077 0.000 0.842 51 A HN 0.731 nan 8.150 nan 0.000 0.451 52 c N 0.314 119.108 118.600 0.324 0.000 2.987 52 c HA 0.698 5.267 4.570 -0.000 0.000 0.262 52 c C -0.648 173.620 174.090 0.297 0.000 1.531 52 c CA -0.592 55.946 56.329 0.347 0.000 1.571 52 c CB -2.089 40.547 42.510 0.209 0.000 2.381 52 c HN 0.375 nan 8.230 nan 0.000 0.519 53 I N 1.776 122.567 120.570 0.368 0.000 2.599 53 I HA 0.256 4.425 4.170 -0.000 0.000 0.285 53 I C -0.031 176.173 176.117 0.145 0.000 1.168 53 I CA -0.159 61.254 61.300 0.189 0.000 1.060 53 I CB 1.296 39.358 38.000 0.104 0.000 1.249 53 I HN 0.204 nan 8.210 nan 0.000 0.442 54 c N 3.653 122.259 118.600 0.010 0.000 2.480 54 c HA 0.649 5.219 4.570 -0.000 0.000 0.358 54 c C 1.107 175.188 174.090 -0.015 0.000 1.309 54 c CA -0.411 55.870 56.329 -0.080 0.000 2.465 54 c CB 0.944 43.370 42.510 -0.140 0.000 2.379 54 c HN 0.798 nan 8.230 nan 0.000 0.642 55 A N 1.196 124.017 122.820 0.002 0.000 2.366 55 A HA 0.381 4.701 4.320 -0.000 0.000 0.322 55 A C 0.893 178.500 177.584 0.038 0.000 1.397 55 A CA -0.290 51.757 52.037 0.017 0.000 0.984 55 A CB -0.137 18.880 19.000 0.030 0.000 1.149 55 A HN 0.987 nan 8.150 nan 0.000 0.540 56 D N 2.902 123.304 120.400 0.002 0.000 2.154 56 D HA -0.065 4.574 4.640 -0.000 0.000 0.190 56 D C 0.916 177.155 176.300 -0.102 0.000 1.003 56 D CA 1.877 55.880 54.000 0.004 0.000 0.849 56 D CB -0.150 40.636 40.800 -0.023 0.000 0.942 56 D HN 0.618 nan 8.370 nan 0.000 0.446 57 A N -0.269 122.433 122.820 -0.198 0.000 2.311 57 A HA 0.643 4.963 4.320 -0.000 0.000 0.334 57 A C -2.437 174.919 177.584 -0.380 0.000 1.139 57 A CA -1.658 50.154 52.037 -0.374 0.000 0.830 57 A CB 0.921 19.802 19.000 -0.199 0.000 1.234 57 A HN -0.017 nan 8.150 nan 0.000 0.483 58 P HA 0.210 nan 4.420 nan 0.000 0.280 58 P C -0.463 176.793 177.300 -0.073 0.000 1.278 58 P CA -0.083 62.908 63.100 -0.181 0.000 0.787 58 P CB 0.362 31.990 31.700 -0.119 0.000 1.163 59 Q N 0.000 119.791 119.800 -0.015 0.000 0.000 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 Q CA 0.000 55.804 55.803 0.002 0.000 0.000 59 Q CB 0.000 28.756 28.738 0.029 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000