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 3e7u_1_X DATA FIRST_RESID 1 DATA SEQUENCE GFGcNGPWDE DDMQcHNHcK SIKGYKGGYc AKGGFVcKcY 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 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.868 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 2 F N -0.205 119.681 119.950 -0.107 0.000 3.091 2 F HA -0.106 4.408 4.527 -0.022 0.000 0.288 2 F C 1.948 177.716 175.800 -0.054 0.000 0.907 2 F CA 1.938 59.848 58.000 -0.150 0.000 1.028 2 F CB -1.244 37.566 39.000 -0.317 0.000 1.022 2 F HN 2.239 nan 8.300 nan 0.000 0.665 3 G N -2.062 106.767 108.800 0.048 0.000 2.213 3 G HA2 -0.306 3.638 3.960 -0.027 0.000 0.236 3 G HA3 -0.306 3.638 3.960 -0.027 0.000 0.236 3 G C 0.105 175.024 174.900 0.033 0.000 0.991 3 G CA -0.222 44.906 45.100 0.048 0.000 0.629 3 G HN 0.635 nan 8.290 nan 0.000 0.517 4 c N 2.423 121.049 118.600 0.044 0.000 2.135 4 c HA 0.592 5.146 4.570 -0.027 0.000 0.345 4 c C 0.687 174.773 174.090 -0.007 0.000 1.067 4 c CA -0.704 55.634 56.329 0.015 0.000 1.517 4 c CB -0.509 42.035 42.510 0.057 0.000 1.923 4 c HN 0.410 nan 8.230 nan 0.000 0.466 5 N N 2.006 120.663 118.700 -0.071 0.000 2.416 5 N HA 0.346 5.070 4.740 -0.027 0.000 0.267 5 N C 0.548 175.900 175.510 -0.264 0.000 1.294 5 N CA 0.514 53.535 53.050 -0.048 0.000 0.891 5 N CB 1.143 39.638 38.487 0.013 0.000 1.238 5 N HN 0.976 nan 8.380 nan 0.000 0.508 6 G N 1.635 110.002 108.800 -0.721 0.000 2.592 6 G HA2 -0.161 3.783 3.960 -0.027 0.000 0.684 6 G HA3 -0.161 3.783 3.960 -0.027 0.000 0.684 6 G C -2.369 172.227 174.900 -0.506 0.000 1.291 6 G CA -0.753 43.554 45.100 -1.321 0.000 0.891 6 G HN -0.034 nan 8.290 nan 0.000 0.544 7 P HA 0.051 nan 4.420 nan 0.000 0.230 7 P C 0.972 177.946 177.300 -0.543 0.000 1.158 7 P CA 1.255 64.087 63.100 -0.447 0.000 0.769 7 P CB 0.079 31.437 31.700 -0.570 0.000 0.807 8 W N -0.374 120.851 121.300 -0.124 0.000 3.132 8 W HA 0.229 4.872 4.660 -0.027 0.000 0.364 8 W C -0.029 176.449 176.519 -0.068 0.000 1.129 8 W CA -0.154 57.149 57.345 -0.069 0.000 1.815 8 W CB 0.563 30.001 29.460 -0.036 0.000 1.099 8 W HN 0.008 nan 8.180 nan 0.000 0.605 9 D N 0.763 121.195 120.400 0.053 0.000 3.118 9 D HA 0.013 4.637 4.640 -0.027 0.000 0.286 9 D C -0.952 175.322 176.300 -0.044 0.000 1.255 9 D CA 0.165 54.176 54.000 0.019 0.000 0.748 9 D CB 0.042 40.869 40.800 0.044 0.000 1.332 9 D HN -0.055 nan 8.370 nan 0.000 0.575 10 E N 1.350 121.510 120.200 -0.066 0.000 2.267 10 E HA 0.147 4.480 4.350 -0.027 0.000 0.241 10 E C -0.900 175.685 176.600 -0.024 0.000 0.950 10 E CA -0.492 55.865 56.400 -0.072 0.000 0.776 10 E CB 0.441 30.069 29.700 -0.121 0.000 1.207 10 E HN -0.005 nan 8.360 nan 0.000 0.436 11 D N 3.879 124.281 120.400 0.005 0.000 2.564 11 D HA 0.031 4.655 4.640 -0.027 0.000 0.226 11 D C 0.322 176.657 176.300 0.058 0.000 1.149 11 D CA -0.208 53.809 54.000 0.028 0.000 0.994 11 D CB 0.461 41.281 40.800 0.033 0.000 1.029 11 D HN 0.444 nan 8.370 nan 0.000 0.517 12 D N 2.032 122.466 120.400 0.057 0.000 2.158 12 D HA -0.220 4.404 4.640 -0.027 0.000 0.197 12 D C 1.649 178.025 176.300 0.127 0.000 0.995 12 D CA 0.865 54.924 54.000 0.099 0.000 0.846 12 D CB 0.206 41.055 40.800 0.082 0.000 0.941 12 D HN 0.399 nan 8.370 nan 0.000 0.456 13 M N 0.885 120.542 119.600 0.096 0.000 2.175 13 M HA -0.146 4.318 4.480 -0.027 0.000 0.264 13 M C 2.058 178.451 176.300 0.156 0.000 1.063 13 M CA 1.378 56.753 55.300 0.124 0.000 1.119 13 M CB -0.272 32.375 32.600 0.079 0.000 1.377 13 M HN -0.114 nan 8.290 nan 0.000 0.415 14 Q N -1.121 118.754 119.800 0.124 0.000 2.050 14 Q HA -0.238 4.086 4.340 -0.027 0.000 0.202 14 Q C 2.408 178.512 176.000 0.172 0.000 0.980 14 Q CA 2.145 58.028 55.803 0.133 0.000 0.840 14 Q CB -0.526 28.277 28.738 0.108 0.000 0.898 14 Q HN 0.719 nan 8.270 nan 0.000 0.424 15 c N 0.200 118.904 118.600 0.172 0.000 2.429 15 c HA -0.165 4.389 4.570 -0.027 0.000 0.277 15 c C 2.661 176.841 174.090 0.150 0.000 1.262 15 c CA 1.488 57.923 56.329 0.176 0.000 1.733 15 c CB -1.170 41.427 42.510 0.145 0.000 2.010 15 c HN 0.775 nan 8.230 nan 0.000 0.483 16 H N 1.318 120.427 119.070 0.065 0.000 2.319 16 H HA -0.094 4.447 4.556 -0.026 0.000 0.299 16 H C 2.070 177.393 175.328 -0.008 0.000 1.092 16 H CA 2.551 58.615 56.048 0.027 0.000 1.302 16 H CB -0.391 29.412 29.762 0.068 0.000 1.373 16 H HN 0.485 nan 8.280 nan 0.000 0.497 17 N N -0.642 118.069 118.700 0.017 0.000 2.188 17 N HA -0.163 4.561 4.740 -0.027 0.000 0.184 17 N C 1.915 177.388 175.510 -0.062 0.000 1.018 17 N CA 1.339 54.358 53.050 -0.052 0.000 0.858 17 N CB -0.586 37.934 38.487 0.055 0.000 0.989 17 N HN 0.598 nan 8.380 nan 0.000 0.426 18 H N 0.493 119.514 119.070 -0.083 0.000 2.290 18 H HA -0.015 4.527 4.556 -0.024 0.000 0.298 18 H C 2.028 177.226 175.328 -0.216 0.000 1.087 18 H CA 2.044 58.010 56.048 -0.137 0.000 1.291 18 H CB -0.531 29.122 29.762 -0.181 0.000 1.369 18 H HN 0.114 nan 8.280 nan 0.000 0.492 19 c N 1.109 119.438 118.600 -0.452 0.000 2.429 19 c HA -0.066 4.488 4.570 -0.027 0.000 0.277 19 c C 2.547 176.423 174.090 -0.356 0.000 1.262 19 c CA 1.153 57.182 56.329 -0.500 0.000 1.733 19 c CB -0.630 41.612 42.510 -0.447 0.000 2.010 19 c HN 0.604 nan 8.230 nan 0.000 0.483 20 K N 1.372 121.553 120.400 -0.365 0.000 2.362 20 K HA -0.105 4.199 4.320 -0.027 0.000 0.200 20 K C 2.032 178.514 176.600 -0.196 0.000 1.046 20 K CA 1.566 57.679 56.287 -0.291 0.000 0.952 20 K CB -0.238 32.054 32.500 -0.346 0.000 0.753 20 K HN 0.674 nan 8.250 nan 0.000 0.466 21 S N 0.392 115.964 115.700 -0.213 0.000 2.561 21 S HA 0.041 4.495 4.470 -0.027 0.000 0.225 21 S C 0.807 175.315 174.600 -0.154 0.000 0.977 21 S CA -0.018 58.088 58.200 -0.157 0.000 0.926 21 S CB -0.255 62.868 63.200 -0.128 0.000 0.769 21 S HN 0.090 nan 8.310 nan 0.000 0.533 22 I N 2.396 122.860 120.570 -0.176 0.000 2.315 22 I HA 0.255 4.409 4.170 -0.027 0.000 0.291 22 I C 0.305 176.331 176.117 -0.151 0.000 1.006 22 I CA -0.731 60.485 61.300 -0.140 0.000 1.265 22 I CB 1.187 39.140 38.000 -0.078 0.000 1.387 22 I HN 0.097 nan 8.210 nan 0.000 0.475 23 K N 5.322 125.629 120.400 -0.156 0.000 2.473 23 K HA 0.028 4.332 4.320 -0.027 0.000 0.277 23 K C 1.062 177.512 176.600 -0.251 0.000 1.052 23 K CA 1.284 57.475 56.287 -0.161 0.000 1.114 23 K CB 0.083 32.506 32.500 -0.128 0.000 0.869 23 K HN 0.985 nan 8.250 nan 0.000 0.481 24 G N 2.979 111.654 108.800 -0.209 0.000 2.213 24 G HA2 -0.246 3.698 3.960 -0.027 0.000 0.226 24 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.226 24 G C -0.738 174.023 174.900 -0.232 0.000 0.992 24 G CA -0.085 44.869 45.100 -0.243 0.000 0.632 24 G HN 0.544 nan 8.290 nan 0.000 0.511 25 Y N 0.112 120.324 120.300 -0.147 0.000 2.387 25 Y HA 0.727 5.273 4.550 -0.007 0.000 0.330 25 Y C 1.205 176.960 175.900 -0.242 0.000 1.133 25 Y CA -1.222 56.755 58.100 -0.206 0.000 1.152 25 Y CB 1.602 39.902 38.460 -0.267 0.000 1.215 25 Y HN -0.126 nan 8.280 nan 0.000 0.466 26 K N 0.858 121.185 120.400 -0.122 0.000 2.334 26 K HA 0.336 4.640 4.320 -0.027 0.000 0.195 26 K C 0.404 176.785 176.600 -0.366 0.000 1.045 26 K CA 0.690 56.868 56.287 -0.181 0.000 1.004 26 K CB 0.492 32.978 32.500 -0.023 0.000 0.837 26 K HN 0.975 nan 8.250 nan 0.000 0.510 27 G N -1.398 106.939 108.800 -0.771 0.000 2.340 27 G HA2 0.451 4.395 3.960 -0.027 0.000 0.299 27 G HA3 0.451 4.395 3.960 -0.027 0.000 0.299 27 G C -1.196 173.304 174.900 -0.665 0.000 1.291 27 G CA -0.195 44.517 45.100 -0.647 0.000 0.841 27 G HN 0.218 nan 8.290 nan 0.000 0.500 28 G N -1.765 107.092 108.800 0.095 0.000 2.576 28 G HA2 0.889 4.833 3.960 -0.027 0.000 0.290 28 G HA3 0.889 4.833 3.960 -0.027 0.000 0.290 28 G C -1.509 173.633 174.900 0.404 0.000 1.442 28 G CA 0.251 45.425 45.100 0.124 0.000 0.792 28 G HN 1.970 nan 8.290 nan 0.000 0.491 29 Y N -2.672 117.737 120.300 0.182 0.000 2.689 29 Y HA 0.649 5.182 4.550 -0.027 0.000 0.333 29 Y C -0.335 175.612 175.900 0.078 0.000 1.208 29 Y CA -1.814 56.358 58.100 0.120 0.000 1.055 29 Y CB 0.440 38.956 38.460 0.093 0.000 1.304 29 Y HN 0.642 nan 8.280 nan 0.000 0.455 30 c N 2.642 121.374 118.600 0.220 0.000 2.585 30 c HA 0.870 5.423 4.570 -0.027 0.000 0.406 30 c C 0.731 174.926 174.090 0.175 0.000 1.312 30 c CA 0.468 56.866 56.329 0.116 0.000 1.924 30 c CB -0.632 41.919 42.510 0.069 0.000 2.578 30 c HN 0.908 nan 8.230 nan 0.000 0.580 31 A N 2.757 125.629 122.820 0.088 0.000 2.437 31 A HA 0.878 5.181 4.320 -0.027 0.000 0.288 31 A C -0.289 177.360 177.584 0.108 0.000 1.201 31 A CA -0.429 51.678 52.037 0.117 0.000 0.795 31 A CB 0.516 19.547 19.000 0.052 0.000 1.359 31 A HN 0.729 nan 8.150 nan 0.000 0.435 32 K N -0.816 119.654 120.400 0.115 0.000 3.244 32 K HA -0.177 4.127 4.320 -0.027 0.000 0.270 32 K C 0.761 177.488 176.600 0.211 0.000 1.016 32 K CA 1.358 57.731 56.287 0.143 0.000 0.754 32 K CB -2.246 30.337 32.500 0.139 0.000 1.326 32 K HN 2.555 nan 8.250 nan 0.000 0.465 33 G N -1.345 107.540 108.800 0.142 0.000 2.143 33 G HA2 -0.118 3.826 3.960 -0.027 0.000 0.248 33 G HA3 -0.118 3.826 3.960 -0.027 0.000 0.248 33 G C 0.918 175.799 174.900 -0.033 0.000 0.991 33 G CA 1.149 46.328 45.100 0.132 0.000 0.689 33 G HN 1.645 nan 8.290 nan 0.000 0.522 34 G N -2.049 106.712 108.800 -0.066 0.000 2.175 34 G HA2 -0.220 3.724 3.960 -0.027 0.000 0.244 34 G HA3 -0.220 3.724 3.960 -0.027 0.000 0.244 34 G C 0.787 175.528 174.900 -0.265 0.000 0.982 34 G CA 0.723 45.698 45.100 -0.208 0.000 0.641 34 G HN 1.050 nan 8.290 nan 0.000 0.527 35 F N 0.099 120.080 119.950 0.051 0.000 2.746 35 F HA 0.465 4.975 4.527 -0.028 0.000 0.297 35 F C 1.057 176.882 175.800 0.041 0.000 1.113 35 F CA 0.164 58.193 58.000 0.048 0.000 1.367 35 F CB 1.029 40.057 39.000 0.047 0.000 1.111 35 F HN 0.077 nan 8.300 nan 0.000 0.590 36 V N 0.012 120.035 119.914 0.181 0.000 2.487 36 V HA 0.176 4.280 4.120 -0.027 0.000 0.298 36 V C -0.605 175.529 176.094 0.067 0.000 1.028 36 V CA -1.515 60.858 62.300 0.122 0.000 0.860 36 V CB 1.710 33.589 31.823 0.094 0.000 0.991 36 V HN 0.091 nan 8.190 nan 0.000 0.427 37 c N 6.578 125.231 118.600 0.088 0.000 2.442 37 c HA 0.413 4.967 4.570 -0.027 0.000 0.362 37 c C 0.397 174.436 174.090 -0.084 0.000 1.242 37 c CA -0.553 55.796 56.329 0.033 0.000 1.741 37 c CB -0.896 41.699 42.510 0.142 0.000 2.378 37 c HN 0.939 nan 8.230 nan 0.000 0.549 38 K N 6.498 126.757 120.400 -0.234 0.000 2.281 38 K HA 0.492 4.796 4.320 -0.027 0.000 0.272 38 K C -0.594 175.755 176.600 -0.418 0.000 1.048 38 K CA -0.423 55.654 56.287 -0.349 0.000 0.898 38 K CB 0.327 32.524 32.500 -0.505 0.000 1.128 38 K HN 0.851 nan 8.250 nan 0.000 0.460 39 c N 4.055 122.377 118.600 -0.465 0.000 2.398 39 c HA 0.532 5.086 4.570 -0.027 0.000 0.364 39 c C -0.342 173.437 174.090 -0.517 0.000 1.219 39 c CA -0.643 55.259 56.329 -0.710 0.000 2.312 39 c CB -0.570 41.059 42.510 -1.468 0.000 2.428 39 c HN 0.891 nan 8.230 nan 0.000 0.564 40 Y N 0.000 120.095 120.300 -0.341 0.000 2.660 40 Y HA 0.000 4.533 4.550 -0.028 0.000 0.201 40 Y CA 0.000 58.076 58.100 -0.041 0.000 1.940 40 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 40 Y HN 0.000 nan 8.280 nan 0.000 0.758