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 1c9t_1_L 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 0.000 174.689 174.700 -0.019 0.000 1.109 7 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 7 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 8 T N 1.065 115.608 114.554 -0.020 0.000 3.033 8 T HA 0.479 4.829 4.350 0.000 0.000 0.362 8 T C -3.465 171.225 174.700 -0.015 0.000 1.723 8 T CA -1.291 60.799 62.100 -0.016 0.000 1.110 8 T CB 1.740 70.597 68.868 -0.019 0.000 1.515 8 T HN 0.400 nan 8.240 nan 0.000 0.484 9 P HA 0.377 nan 4.420 nan 0.000 0.267 9 P C -0.659 176.634 177.300 -0.012 0.000 1.209 9 P CA -0.119 62.975 63.100 -0.010 0.000 0.763 9 P CB 0.445 32.141 31.700 -0.008 0.000 0.816 10 c N 3.920 122.513 118.600 -0.013 0.000 2.478 10 c HA 0.625 5.195 4.570 0.000 0.000 0.334 10 c C 1.280 175.363 174.090 -0.012 0.000 1.106 10 c CA 1.087 57.407 56.329 -0.014 0.000 1.363 10 c CB -0.363 42.136 42.510 -0.018 0.000 1.941 10 c HN 0.980 nan 8.230 nan 0.000 0.436 11 G N 7.717 116.511 108.800 -0.010 0.000 2.672 11 G HA2 -0.250 3.710 3.960 0.000 0.000 0.324 11 G HA3 -0.250 3.710 3.960 0.000 0.000 0.324 11 G C -0.940 173.955 174.900 -0.008 0.000 1.286 11 G CA 0.655 45.750 45.100 -0.009 0.000 1.004 11 G HN 0.652 nan 8.290 nan 0.000 0.548 12 P HA 0.221 nan 4.420 nan 0.000 0.249 12 P C 0.600 177.896 177.300 -0.007 0.000 1.229 12 P CA 1.537 64.633 63.100 -0.007 0.000 0.788 12 P CB -0.154 31.543 31.700 -0.006 0.000 1.072 13 V N -3.118 116.791 119.914 -0.009 0.000 3.145 13 V HA 0.816 4.936 4.120 0.000 0.000 0.311 13 V C -0.488 175.600 176.094 -0.011 0.000 1.238 13 V CA -0.850 61.444 62.300 -0.009 0.000 1.066 13 V CB 1.135 32.951 31.823 -0.011 0.000 1.144 13 V HN 0.048 nan 8.190 nan 0.000 0.465 14 T N -2.089 112.458 114.554 -0.012 0.000 2.937 14 T HA 0.448 4.798 4.350 0.000 0.000 0.297 14 T C -0.495 174.195 174.700 -0.017 0.000 0.991 14 T CA -0.334 61.758 62.100 -0.013 0.000 0.990 14 T CB 0.387 69.249 68.868 -0.009 0.000 0.991 14 T HN 0.917 nan 8.240 nan 0.000 0.440 15 c N 3.486 122.073 118.600 -0.022 0.000 2.648 15 c HA 0.541 5.111 4.570 0.000 0.000 0.419 15 c C 1.217 175.289 174.090 -0.031 0.000 1.352 15 c CA -0.112 56.198 56.329 -0.032 0.000 1.816 15 c CB -0.858 41.627 42.510 -0.040 0.000 2.598 15 c HN 0.978 nan 8.230 nan 0.000 0.598 16 S N 1.678 117.356 115.700 -0.037 0.000 2.718 16 S HA 0.719 5.189 4.470 0.000 0.000 0.300 16 S C 1.169 175.734 174.600 -0.058 0.000 1.117 16 S CA 0.191 58.374 58.200 -0.029 0.000 1.002 16 S CB 1.459 64.649 63.200 -0.016 0.000 1.092 16 S HN 1.253 nan 8.310 nan 0.000 0.542 17 G N 1.856 110.637 108.800 -0.032 0.000 2.689 17 G HA2 -0.372 3.589 3.960 0.000 0.000 0.371 17 G HA3 -0.372 3.589 3.960 0.000 0.000 0.371 17 G C 0.967 175.708 174.900 -0.265 0.000 1.062 17 G CA 1.003 46.059 45.100 -0.074 0.000 0.873 17 G HN 1.335 nan 8.290 nan 0.000 0.697 18 A N 0.306 122.807 122.820 -0.532 0.000 2.327 18 A HA 0.488 4.808 4.320 0.000 0.000 0.228 18 A C 1.077 178.483 177.584 -0.296 0.000 1.275 18 A CA 0.769 52.464 52.037 -0.569 0.000 0.875 18 A CB -0.039 18.429 19.000 -0.887 0.000 0.925 18 A HN 0.600 nan 8.150 nan 0.000 0.493 19 Q N -0.523 119.159 119.800 -0.195 0.000 2.230 19 Q HA 0.584 4.924 4.340 0.000 0.000 0.248 19 Q C -1.174 174.764 176.000 -0.104 0.000 0.915 19 Q CA -0.359 55.366 55.803 -0.130 0.000 0.900 19 Q CB 1.440 30.122 28.738 -0.092 0.000 1.229 19 Q HN 0.364 nan 8.270 nan 0.000 0.439 20 M N 1.055 120.602 119.600 -0.088 0.000 2.364 20 M HA 0.251 4.731 4.480 0.000 0.000 0.334 20 M C -0.830 175.439 176.300 -0.053 0.000 1.107 20 M CA -0.555 54.703 55.300 -0.070 0.000 0.988 20 M CB 1.493 34.049 32.600 -0.074 0.000 1.673 20 M HN 0.664 nan 8.290 nan 0.000 0.441 21 c N 3.225 121.800 118.600 -0.042 0.000 2.499 21 c HA 0.418 4.988 4.570 0.000 0.000 0.386 21 c C 0.186 174.259 174.090 -0.029 0.000 1.293 21 c CA -0.288 56.021 56.329 -0.033 0.000 1.884 21 c CB -0.301 42.193 42.510 -0.027 0.000 2.509 21 c HN 0.849 nan 8.230 nan 0.000 0.566 22 E N 4.888 125.073 120.200 -0.026 0.000 2.173 22 E HA 0.371 4.721 4.350 0.000 0.000 0.249 22 E C 0.904 177.493 176.600 -0.018 0.000 0.923 22 E CA 0.052 56.438 56.400 -0.022 0.000 0.754 22 E CB 0.788 30.475 29.700 -0.022 0.000 1.177 22 E HN 0.908 nan 8.360 nan 0.000 0.430 23 V N 3.609 123.513 119.914 -0.016 0.000 0.620 23 V HA -0.485 3.635 4.120 0.000 0.000 0.092 23 V C 1.059 177.145 176.094 -0.013 0.000 1.598 23 V CA 2.697 64.989 62.300 -0.013 0.000 3.316 23 V CB -1.291 30.525 31.823 -0.011 0.000 0.589 23 V HN 0.787 nan 8.190 nan 0.000 0.601 24 D N -1.301 119.091 120.400 -0.013 0.000 2.525 24 D HA 0.268 4.908 4.640 0.000 0.000 0.231 24 D C 0.215 176.508 176.300 -0.013 0.000 1.216 24 D CA -0.079 53.914 54.000 -0.012 0.000 0.813 24 D CB 0.319 41.113 40.800 -0.010 0.000 1.108 24 D HN 0.570 nan 8.370 nan 0.000 0.524 25 K N 0.020 120.411 120.400 -0.015 0.000 2.318 25 K HA 0.557 4.877 4.320 0.000 0.000 0.249 25 K C -1.229 175.358 176.600 -0.022 0.000 0.942 25 K CA -0.776 55.501 56.287 -0.017 0.000 0.808 25 K CB 2.514 35.004 32.500 -0.016 0.000 1.189 25 K HN 0.016 nan 8.250 nan 0.000 0.428 26 c N 3.087 121.672 118.600 -0.024 0.000 2.273 26 c HA 0.520 5.091 4.570 0.000 0.000 0.328 26 c C 0.275 174.344 174.090 -0.035 0.000 1.275 26 c CA -0.683 55.627 56.329 -0.032 0.000 1.704 26 c CB 0.016 42.506 42.510 -0.033 0.000 2.326 26 c HN 0.580 nan 8.230 nan 0.000 0.517 27 V N 1.674 121.563 119.914 -0.042 0.000 3.113 27 V HA 0.768 4.888 4.120 0.000 0.000 0.316 27 V C -0.012 176.046 176.094 -0.060 0.000 1.125 27 V CA -0.725 61.550 62.300 -0.043 0.000 1.026 27 V CB 1.053 32.855 31.823 -0.035 0.000 1.080 27 V HN 0.832 nan 8.190 nan 0.000 0.444 28 c N 1.999 120.564 118.600 -0.057 0.000 2.443 28 c HA 0.845 5.415 4.570 0.000 0.000 0.369 28 c C 0.864 174.909 174.090 -0.074 0.000 1.241 28 c CA 0.274 56.558 56.329 -0.075 0.000 2.413 28 c CB 0.791 43.269 42.510 -0.054 0.000 2.451 28 c HN 1.231 nan 8.230 nan 0.000 0.595 29 S N -0.225 115.412 115.700 -0.105 0.000 2.638 29 S HA 0.540 5.010 4.470 0.000 0.000 0.302 29 S C -0.472 174.069 174.600 -0.098 0.000 1.096 29 S CA -0.627 57.510 58.200 -0.105 0.000 0.953 29 S CB 1.469 64.585 63.200 -0.139 0.000 1.107 29 S HN 0.730 nan 8.310 nan 0.000 0.503 30 D N 0.175 120.543 120.400 -0.053 0.000 2.360 30 D HA 0.165 4.805 4.640 0.000 0.000 0.210 30 D C 0.517 176.838 176.300 0.036 0.000 1.047 30 D CA -0.356 53.665 54.000 0.035 0.000 0.854 30 D CB -0.230 40.593 40.800 0.038 0.000 0.936 30 D HN 0.456 nan 8.370 nan 0.000 0.514 31 L N 1.393 122.546 121.223 -0.117 0.000 2.513 31 L HA 0.204 4.544 4.340 0.000 0.000 0.272 31 L C -0.920 175.736 176.870 -0.357 0.000 1.187 31 L CA 0.558 55.309 54.840 -0.148 0.000 0.895 31 L CB 0.145 42.114 42.059 -0.150 0.000 1.147 31 L HN 0.061 nan 8.230 nan 0.000 0.483 32 H N 1.968 120.948 119.070 -0.150 0.000 3.046 32 H HA 0.351 4.907 4.556 0.000 0.000 0.361 32 H C -0.439 174.833 175.328 -0.092 0.000 1.235 32 H CA -0.395 55.505 56.048 -0.246 0.000 1.146 32 H CB 1.084 30.629 29.762 -0.362 0.000 1.859 32 H HN 0.900 nan 8.280 nan 0.000 0.548 33 c N 0.358 119.020 118.600 0.104 0.000 2.480 33 c HA 0.426 4.996 4.570 0.000 0.000 0.358 33 c C 0.586 174.809 174.090 0.221 0.000 1.309 33 c CA -0.934 55.480 56.329 0.141 0.000 2.465 33 c CB 0.243 42.843 42.510 0.149 0.000 2.379 33 c HN 0.830 nan 8.230 nan 0.000 0.642 34 K N 1.334 121.829 120.400 0.158 0.000 3.129 34 K HA 0.345 4.665 4.320 0.000 0.000 0.241 34 K C 0.463 177.136 176.600 0.121 0.000 1.239 34 K CA -0.266 56.106 56.287 0.143 0.000 1.239 34 K CB -0.140 32.411 32.500 0.086 0.000 1.347 34 K HN 0.680 nan 8.250 nan 0.000 0.435 35 V N -2.226 117.782 119.914 0.158 0.000 3.556 35 V HA 0.352 4.472 4.120 0.000 0.000 0.292 35 V C 0.007 176.088 176.094 -0.022 0.000 1.030 35 V CA -0.844 61.491 62.300 0.058 0.000 1.009 35 V CB 1.180 33.028 31.823 0.042 0.000 1.242 35 V HN 0.221 nan 8.190 nan 0.000 0.431 36 K N 0.521 120.874 120.400 -0.078 0.000 2.527 36 K HA 0.464 4.784 4.320 0.000 0.000 0.240 36 K C -1.302 175.185 176.600 -0.188 0.000 0.989 36 K CA -0.505 55.706 56.287 -0.127 0.000 0.985 36 K CB 0.764 33.215 32.500 -0.082 0.000 1.221 36 K HN 0.951 nan 8.250 nan 0.000 0.458 37 c N 3.111 121.522 118.600 -0.315 0.000 2.585 37 c HA 0.069 4.639 4.570 0.000 0.000 0.406 37 c C 1.972 175.923 174.090 -0.232 0.000 1.312 37 c CA -0.470 55.674 56.329 -0.308 0.000 1.924 37 c CB 0.415 42.638 42.510 -0.478 0.000 2.578 37 c HN 0.964 nan 8.230 nan 0.000 0.580 38 E N 1.268 121.343 120.200 -0.208 0.000 2.058 38 E HA -0.222 4.128 4.350 0.000 0.000 0.194 38 E C 0.682 177.009 176.600 -0.455 0.000 0.997 38 E CA 1.764 57.966 56.400 -0.331 0.000 0.801 38 E CB 0.020 29.492 29.700 -0.380 0.000 0.746 38 E HN 0.904 nan 8.360 nan 0.000 0.450 39 H N -0.997 118.021 119.070 -0.087 0.000 2.505 39 H HA 0.393 4.949 4.556 0.000 0.000 0.289 39 H C 0.246 175.532 175.328 -0.070 0.000 1.052 39 H CA 0.139 56.149 56.048 -0.063 0.000 1.156 39 H CB 1.061 30.799 29.762 -0.040 0.000 1.507 39 H HN 0.386 nan 8.280 nan 0.000 0.548 40 G N 0.034 108.791 108.800 -0.072 0.000 2.756 40 G HA2 -0.237 3.723 3.960 0.000 0.000 0.678 40 G HA3 -0.237 3.723 3.960 0.000 0.000 0.678 40 G C -0.569 174.271 174.900 -0.100 0.000 1.349 40 G CA -0.993 44.051 45.100 -0.092 0.000 0.847 40 G HN 0.203 nan 8.290 nan 0.000 0.548 41 F N 1.072 121.051 119.950 0.048 0.000 2.471 41 F HA 0.397 4.924 4.527 0.000 0.000 0.353 41 F C 1.390 177.281 175.800 0.152 0.000 1.113 41 F CA 0.426 58.496 58.000 0.118 0.000 1.262 41 F CB 1.069 40.176 39.000 0.180 0.000 1.146 41 F HN 0.558 nan 8.300 nan 0.000 0.578 42 K N 3.860 124.501 120.400 0.402 0.000 2.451 42 K HA 0.076 4.396 4.320 0.000 0.000 0.280 42 K C -0.700 176.162 176.600 0.436 0.000 1.020 42 K CA 0.009 56.475 56.287 0.300 0.000 1.008 42 K CB 0.433 33.012 32.500 0.132 0.000 0.917 42 K HN 0.579 nan 8.250 nan 0.000 0.478 43 K N 3.328 123.910 120.400 0.304 0.000 2.182 43 K HA 0.124 4.444 4.320 0.000 0.000 0.262 43 K C -0.742 176.010 176.600 0.255 0.000 0.957 43 K CA -0.986 55.450 56.287 0.247 0.000 0.842 43 K CB 1.212 33.800 32.500 0.146 0.000 1.099 43 K HN 0.701 nan 8.250 nan 0.000 0.438 44 D N 0.489 120.986 120.400 0.162 0.000 2.411 44 D HA 0.031 4.671 4.640 0.000 0.000 0.251 44 D C 0.068 176.410 176.300 0.070 0.000 1.201 44 D CA -0.416 53.664 54.000 0.133 0.000 0.996 44 D CB 0.484 41.255 40.800 -0.049 0.000 1.101 44 D HN 0.394 nan 8.370 nan 0.000 0.504 45 D N -1.211 119.225 120.400 0.059 0.000 2.265 45 D HA -0.139 4.501 4.640 0.000 0.000 0.208 45 D C 0.715 177.026 176.300 0.018 0.000 0.977 45 D CA 1.094 55.117 54.000 0.037 0.000 0.871 45 D CB -0.248 40.572 40.800 0.033 0.000 0.925 45 D HN 0.389 nan 8.370 nan 0.000 0.485 46 N N -0.928 117.773 118.700 0.002 0.000 2.422 46 N HA 0.179 4.919 4.740 0.000 0.000 0.181 46 N C 1.347 176.853 175.510 -0.007 0.000 1.080 46 N CA 0.700 53.744 53.050 -0.010 0.000 0.893 46 N CB 0.908 39.377 38.487 -0.031 0.000 0.973 46 N HN 0.195 nan 8.380 nan 0.000 0.456 47 G N -0.705 108.097 108.800 0.003 0.000 2.213 47 G HA2 -0.278 3.682 3.960 0.000 0.000 0.226 47 G HA3 -0.278 3.682 3.960 0.000 0.000 0.226 47 G C 0.219 175.124 174.900 0.008 0.000 0.992 47 G CA -0.049 45.059 45.100 0.013 0.000 0.632 47 G HN 0.379 nan 8.290 nan 0.000 0.511 48 c N 1.591 120.172 118.600 -0.030 0.000 2.656 48 c HA 0.584 5.155 4.570 0.000 0.000 0.391 48 c C 0.785 174.849 174.090 -0.042 0.000 1.300 48 c CA -0.390 55.904 56.329 -0.058 0.000 2.302 48 c CB 0.663 43.095 42.510 -0.130 0.000 2.655 48 c HN 0.533 nan 8.230 nan 0.000 0.656 49 E N -0.145 120.051 120.200 -0.006 0.000 2.204 49 E HA 0.308 4.658 4.350 0.000 0.000 0.276 49 E C -1.297 175.285 176.600 -0.029 0.000 0.974 49 E CA -0.324 56.144 56.400 0.114 0.000 0.815 49 E CB 0.882 30.757 29.700 0.290 0.000 1.119 49 E HN 0.540 nan 8.360 nan 0.000 0.393 50 Y N 0.985 121.309 120.300 0.040 0.000 2.425 50 Y HA 0.022 4.572 4.550 0.000 0.000 0.331 50 Y C 1.379 177.129 175.900 -0.250 0.000 1.157 50 Y CA 0.311 58.381 58.100 -0.049 0.000 1.372 50 Y CB 0.824 39.316 38.460 0.054 0.000 1.253 50 Y HN 0.747 nan 8.280 nan 0.000 0.536 51 A N 1.818 124.479 122.820 -0.264 0.000 1.884 51 A HA -0.258 4.062 4.320 0.000 0.000 0.219 51 A C 1.396 178.755 177.584 -0.376 0.000 1.197 51 A CA 2.003 53.724 52.037 -0.527 0.000 0.637 51 A CB -0.825 17.995 19.000 -0.299 0.000 0.827 51 A HN 0.763 nan 8.150 nan 0.000 0.450 52 c N 0.096 118.693 118.600 -0.005 0.000 3.114 52 c HA 0.676 5.246 4.570 0.000 0.000 0.215 52 c C -0.622 173.703 174.090 0.393 0.000 1.759 52 c CA -0.712 55.775 56.329 0.263 0.000 1.455 52 c CB -1.866 40.745 42.510 0.168 0.000 2.528 52 c HN 0.394 nan 8.230 nan 0.000 0.511 53 I N 1.254 122.149 120.570 0.542 0.000 2.534 53 I HA 0.364 4.534 4.170 0.000 0.000 0.288 53 I C -0.242 176.108 176.117 0.388 0.000 1.077 53 I CA -0.227 61.264 61.300 0.317 0.000 1.051 53 I CB 1.683 39.717 38.000 0.057 0.000 1.234 53 I HN 0.176 nan 8.210 nan 0.000 0.425 54 c N 4.360 123.031 118.600 0.118 0.000 2.405 54 c HA 0.728 5.298 4.570 0.000 0.000 0.365 54 c C 0.974 175.078 174.090 0.022 0.000 1.233 54 c CA -0.577 55.740 56.329 -0.020 0.000 2.230 54 c CB 0.919 43.342 42.510 -0.146 0.000 2.443 54 c HN 0.809 nan 8.230 nan 0.000 0.556 55 A N 1.814 124.657 122.820 0.039 0.000 2.440 55 A HA 0.261 4.581 4.320 0.000 0.000 0.251 55 A C 0.508 178.105 177.584 0.023 0.000 1.089 55 A CA -0.118 51.946 52.037 0.044 0.000 0.779 55 A CB 0.060 19.103 19.000 0.070 0.000 1.022 55 A HN 0.938 nan 8.150 nan 0.000 0.492 56 D N 0.727 121.111 120.400 -0.026 0.000 2.347 56 D HA 0.358 4.998 4.640 0.000 0.000 0.215 56 D C 0.540 176.717 176.300 -0.204 0.000 0.976 56 D CA 1.616 55.580 54.000 -0.060 0.000 0.884 56 D CB 0.192 40.960 40.800 -0.053 0.000 0.915 56 D HN 0.744 nan 8.370 nan 0.000 0.526 57 A N 0.094 122.746 122.820 -0.280 0.000 2.612 57 A HA 0.577 4.897 4.320 0.000 0.000 0.293 57 A C -2.775 174.603 177.584 -0.343 0.000 1.075 57 A CA -1.412 50.331 52.037 -0.491 0.000 0.680 57 A CB 0.730 19.581 19.000 -0.249 0.000 1.279 57 A HN -0.197 nan 8.150 nan 0.000 0.411 58 P HA 0.353 nan 4.420 nan 0.000 0.271 58 P C -0.372 176.919 177.300 -0.015 0.000 1.216 58 P CA -0.018 63.074 63.100 -0.012 0.000 0.776 58 P CB 0.541 32.282 31.700 0.068 0.000 0.881 59 Q N 0.000 119.815 119.800 0.024 0.000 0.000 59 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 59 Q CA 0.000 55.817 55.803 0.023 0.000 0.000 59 Q CB 0.000 28.763 28.738 0.041 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000