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 1z2q_21_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMGEKQ SKGYWQEDED APACNGCGCV FTTTVRRHHC RNCGYVLCGD DATA SEQUENCE CSRHRAAIPM RGITEPERVC DACYLALRSS NMAG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 P HA 0.009 4.428 4.420 -0.001 0.000 0.215 2 P C -0.174 177.126 177.300 -0.000 0.000 1.157 2 P CA 0.812 63.912 63.100 -0.000 0.000 0.863 2 P CB 0.541 32.240 31.700 -0.001 0.000 0.787 3 L N -6.003 115.221 121.223 0.002 0.000 1.326 3 L HA 0.036 4.379 4.340 0.004 0.000 0.115 3 L C 0.118 176.991 176.870 0.005 0.000 1.379 3 L CA 0.087 54.929 54.840 0.003 0.000 1.199 3 L CB -0.053 42.006 42.059 0.000 0.000 2.485 3 L HN -0.517 7.714 8.230 0.002 0.000 0.472 4 G N 0.451 109.253 108.800 0.004 0.000 2.684 4 G HA2 -0.405 3.557 3.960 0.003 0.000 0.332 4 G HA3 -0.405 3.558 3.960 0.005 0.000 0.332 4 G C 0.366 175.271 174.900 0.007 0.000 1.306 4 G CA 1.570 46.672 45.100 0.004 0.000 1.002 4 G HN -0.172 8.119 8.290 0.002 0.000 0.545 5 S N 3.180 118.885 115.700 0.008 0.000 2.414 5 S HA -0.194 4.283 4.470 0.011 0.000 0.227 5 S C 2.430 177.039 174.600 0.014 0.000 1.022 5 S CA 2.599 60.806 58.200 0.011 0.000 0.958 5 S CB -0.067 63.139 63.200 0.010 0.000 0.797 5 S HN 0.088 8.403 8.310 0.007 0.000 0.493 6 M N 2.453 122.061 119.600 0.013 0.000 2.260 6 M HA -0.224 4.267 4.480 0.019 0.000 0.261 6 M C 2.469 178.780 176.300 0.020 0.000 1.066 6 M CA 1.468 56.778 55.300 0.016 0.000 1.082 6 M CB -1.792 30.817 32.600 0.014 0.000 1.388 6 M HN -0.275 8.021 8.290 0.011 0.000 0.419 7 G N -1.343 107.466 108.800 0.016 0.000 2.479 7 G HA2 -0.345 3.624 3.960 0.015 0.000 0.220 7 G HA3 -0.345 3.622 3.960 0.012 0.000 0.220 7 G C 0.882 175.798 174.900 0.026 0.000 1.115 7 G CA 1.570 46.680 45.100 0.017 0.000 0.757 7 G HN 0.050 8.233 8.290 0.013 0.115 0.560 8 E N 0.864 121.081 120.200 0.029 0.000 2.339 8 E HA -0.471 3.902 4.350 0.038 0.000 0.201 8 E C 1.140 177.774 176.600 0.057 0.000 1.015 8 E CA 2.340 58.763 56.400 0.039 0.000 0.841 8 E CB -0.435 29.287 29.700 0.036 0.000 0.754 8 E HN 0.188 8.399 8.360 0.024 0.163 0.508 9 K N -3.134 117.299 120.400 0.056 0.000 2.286 9 K HA -0.371 4.005 4.320 0.093 0.000 0.203 9 K C 1.980 178.633 176.600 0.089 0.000 1.045 9 K CA 1.730 58.064 56.287 0.077 0.000 0.935 9 K CB -0.511 32.026 32.500 0.062 0.000 0.737 9 K HN -0.787 7.428 8.250 0.043 0.061 0.460 10 Q N 2.295 122.131 119.800 0.061 0.000 3.107 10 Q HA -0.118 4.248 4.340 0.045 0.000 0.268 10 Q C -1.097 174.951 176.000 0.081 0.000 1.382 10 Q CA -1.076 54.760 55.803 0.055 0.000 0.927 10 Q CB -1.393 27.364 28.738 0.032 0.000 1.755 10 Q HN 0.314 8.439 8.270 0.048 0.174 0.545 11 S N 2.029 117.810 115.700 0.135 0.000 4.357 11 S HA -0.472 4.106 4.470 0.180 0.000 0.524 11 S C 0.099 174.774 174.600 0.125 0.000 1.014 11 S CA 1.062 59.380 58.200 0.196 0.000 1.149 11 S CB -0.444 63.017 63.200 0.434 0.000 0.837 11 S HN 0.105 8.451 8.310 0.156 0.057 0.497 12 K N 5.720 126.175 120.400 0.091 0.000 2.196 12 K HA -0.351 3.994 4.320 0.041 0.000 0.254 12 K C -0.197 176.432 176.600 0.049 0.000 1.303 12 K CA 1.262 57.583 56.287 0.056 0.000 1.306 12 K CB -1.327 31.201 32.500 0.047 0.000 0.803 12 K HN 0.542 8.846 8.250 0.090 0.000 0.469 13 G N 0.496 109.309 108.800 0.022 0.000 2.830 13 G HA2 -0.341 3.689 3.960 -0.087 0.000 0.298 13 G HA3 -0.341 3.638 3.960 -0.028 -0.035 0.298 13 G C -1.413 173.489 174.900 0.005 0.000 1.031 13 G CA -0.598 44.486 45.100 -0.028 0.000 1.179 13 G HN -0.594 7.710 8.290 0.024 0.000 0.527 14 Y N 3.513 123.724 120.300 -0.148 0.000 2.916 14 Y HA -0.383 4.049 4.550 -0.197 0.000 0.344 14 Y C 0.316 176.122 175.900 -0.157 0.000 1.282 14 Y CA 0.175 58.160 58.100 -0.192 0.000 1.604 14 Y CB 0.539 38.862 38.460 -0.228 0.000 1.207 14 Y HN -0.336 7.984 8.280 0.066 0.000 0.561 15 W N 8.414 129.307 121.300 -0.678 0.000 2.356 15 W HA 0.267 4.755 4.660 -0.657 -0.223 0.311 15 W C -1.279 174.786 176.519 -0.756 0.000 1.328 15 W CA -2.288 54.643 57.345 -0.691 0.000 1.251 15 W CB 0.270 29.461 29.460 -0.450 0.000 1.280 15 W HN -0.012 7.727 8.180 -0.734 0.000 0.524 16 Q N 6.787 126.411 119.800 -0.294 0.000 2.296 16 Q HA 0.095 4.425 4.340 -0.017 0.000 0.257 16 Q C -0.082 175.934 176.000 0.027 0.000 0.942 16 Q CA -0.948 54.830 55.803 -0.042 0.000 0.939 16 Q CB 1.625 30.444 28.738 0.135 0.000 1.198 16 Q HN -0.295 7.744 8.270 -0.386 0.000 0.429 17 E N 5.693 125.956 120.200 0.104 0.000 2.461 17 E HA -0.308 4.175 4.350 0.222 0.000 0.263 17 E C 0.514 177.166 176.600 0.088 0.000 1.143 17 E CA 0.900 57.388 56.400 0.146 0.000 0.994 17 E CB 0.785 30.564 29.700 0.131 0.000 0.973 17 E HN 0.426 8.831 8.360 0.075 0.000 0.457 18 D N -0.315 120.123 120.400 0.065 0.000 2.087 18 D HA -0.285 4.334 4.640 -0.034 0.000 0.192 18 D C 1.994 178.309 176.300 0.025 0.000 0.993 18 D CA 3.267 57.272 54.000 0.008 0.000 0.828 18 D CB -0.156 40.636 40.800 -0.013 0.000 0.968 18 D HN 0.428 8.844 8.370 0.077 0.000 0.448 19 E N -0.761 119.464 120.200 0.041 0.000 2.077 19 E HA -0.246 4.133 4.350 0.048 0.000 0.193 19 E C 0.577 177.212 176.600 0.058 0.000 0.989 19 E CA 2.711 59.140 56.400 0.048 0.000 0.800 19 E CB -0.346 29.380 29.700 0.044 0.000 0.746 19 E HN 0.176 8.562 8.360 0.043 0.000 0.452 20 D N -2.832 117.607 120.400 0.064 0.000 2.218 20 D HA -0.136 4.539 4.640 0.058 0.000 0.204 20 D C 0.069 176.414 176.300 0.075 0.000 0.976 20 D CA 1.498 55.540 54.000 0.069 0.000 0.853 20 D CB -0.348 40.502 40.800 0.084 0.000 0.939 20 D HN 0.211 8.621 8.370 0.067 0.000 0.481 21 A N -1.079 121.792 122.820 0.084 0.000 2.938 21 A HA 0.510 4.903 4.320 0.121 0.000 0.344 21 A C -2.313 175.379 177.584 0.180 0.000 1.142 21 A CA -2.913 49.197 52.037 0.121 0.000 0.841 21 A CB -0.081 18.988 19.000 0.115 0.000 1.083 21 A HN -0.573 7.478 8.150 0.070 0.141 0.479 22 P HA 0.005 4.573 4.420 0.247 0.000 0.231 22 P C -1.509 176.028 177.300 0.396 0.000 1.168 22 P CA 0.673 63.923 63.100 0.250 0.000 0.779 22 P CB 0.930 32.712 31.700 0.136 0.000 0.844 23 A N -4.115 118.896 122.820 0.318 0.000 2.435 23 A HA 0.239 4.625 4.320 -0.105 -0.128 0.304 23 A C -1.220 176.483 177.584 0.199 0.000 1.064 23 A CA -2.097 50.005 52.037 0.108 0.000 0.727 23 A CB 2.418 21.420 19.000 0.004 0.000 1.284 23 A HN -0.830 7.436 8.150 0.262 0.042 0.415 24 C N 2.300 121.498 119.300 -0.170 0.000 2.592 24 C HA -0.356 4.532 4.460 0.478 -0.141 0.408 24 C C 1.493 176.546 174.990 0.105 0.000 1.436 24 C CA 0.300 59.359 59.018 0.068 0.000 1.595 24 C CB 1.153 28.812 27.740 -0.135 0.000 2.487 24 C HN 0.540 8.294 8.230 -0.594 0.120 0.610 25 N N 7.593 126.397 118.700 0.173 0.000 2.364 25 N HA -0.286 4.453 4.740 -0.003 0.000 0.183 25 N C 0.845 176.388 175.510 0.056 0.000 1.022 25 N CA 2.581 55.666 53.050 0.057 0.000 0.883 25 N CB 0.236 38.733 38.487 0.017 0.000 0.965 25 N HN 0.038 8.589 8.380 0.285 0.000 0.438 26 G N 0.378 109.240 108.800 0.103 0.000 2.518 26 G HA2 -0.118 3.896 3.960 0.090 0.000 0.213 26 G HA3 -0.118 3.910 3.960 0.113 0.000 0.213 26 G C 0.607 175.534 174.900 0.045 0.000 1.226 26 G CA 0.984 46.138 45.100 0.089 0.000 0.822 26 G HN -0.189 8.146 8.290 0.141 0.040 0.546 27 C N -0.879 118.437 119.300 0.028 0.000 2.512 27 C HA 0.265 4.730 4.460 0.009 0.000 0.276 27 C C 1.002 175.977 174.990 -0.025 0.000 1.368 27 C CA -0.210 58.808 59.018 -0.000 0.000 1.755 27 C CB 2.629 30.363 27.740 -0.010 0.000 2.008 27 C HN -0.337 7.915 8.230 0.036 0.000 0.511 28 G N 2.468 111.243 108.800 -0.042 0.000 2.130 28 G HA2 -0.335 3.749 3.960 -0.044 0.000 0.216 28 G HA3 -0.335 3.600 3.960 -0.041 0.000 0.216 28 G C -0.902 173.933 174.900 -0.108 0.000 0.999 28 G CA -0.268 44.797 45.100 -0.057 0.000 0.686 28 G HN 0.070 8.262 8.290 -0.035 0.077 0.515 29 C N -1.132 118.060 119.300 -0.180 0.000 2.536 29 C HA 0.247 4.612 4.460 -0.158 0.000 0.396 29 C C -0.091 174.663 174.990 -0.394 0.000 1.279 29 C CA -1.593 57.282 59.018 -0.239 0.000 2.148 29 C CB 1.996 29.596 27.740 -0.233 0.000 2.584 29 C HN -0.752 7.373 8.230 -0.176 0.000 0.579 30 V N 2.555 122.309 119.914 -0.266 0.000 2.686 30 V HA 0.024 4.159 4.120 -0.197 -0.132 0.295 30 V C 0.041 175.962 176.094 -0.289 0.000 1.055 30 V CA 0.450 62.619 62.300 -0.218 0.000 1.050 30 V CB 0.473 32.256 31.823 -0.067 0.000 0.984 30 V HN -0.067 8.016 8.190 -0.177 0.000 0.482 31 F N 6.002 125.964 119.950 0.020 0.000 2.410 31 F HA 0.154 4.692 4.527 0.019 0.000 0.348 31 F C 0.240 176.046 175.800 0.010 0.000 1.106 31 F CA 0.195 58.205 58.000 0.017 0.000 1.163 31 F CB 0.633 39.644 39.000 0.019 0.000 1.129 31 F HN -0.067 8.308 8.300 0.125 0.000 0.516 32 T N -0.384 114.277 114.554 0.178 0.000 2.883 32 T HA 0.349 4.756 4.350 0.095 0.000 0.284 32 T C -0.192 174.561 174.700 0.088 0.000 1.041 32 T CA -2.566 59.595 62.100 0.102 0.000 1.007 32 T CB 2.681 71.582 68.868 0.055 0.000 1.220 32 T HN -0.255 8.097 8.240 0.186 0.000 0.552 33 T N -1.301 113.285 114.554 0.053 0.000 2.778 33 T HA -0.195 4.173 4.350 0.030 0.000 0.269 33 T C 0.832 175.553 174.700 0.034 0.000 1.050 33 T CA 2.772 64.893 62.100 0.035 0.000 1.137 33 T CB -0.140 68.742 68.868 0.023 0.000 0.860 33 T HN 0.202 8.469 8.240 0.046 0.000 0.468 34 T N 0.476 115.055 114.554 0.041 0.000 2.812 34 T HA -0.189 4.180 4.350 0.031 0.000 0.264 34 T C -0.095 174.641 174.700 0.060 0.000 1.042 34 T CA 1.777 63.901 62.100 0.040 0.000 1.140 34 T CB 0.347 69.235 68.868 0.034 0.000 0.870 34 T HN -0.685 7.554 8.240 0.043 0.027 0.445 35 V N 3.383 123.352 119.914 0.090 0.000 2.387 35 V HA -0.177 4.020 4.120 0.127 0.000 0.260 35 V C -0.560 175.613 176.094 0.132 0.000 1.054 35 V CA 0.082 62.468 62.300 0.144 0.000 0.967 35 V CB -0.338 31.606 31.823 0.202 0.000 1.036 35 V HN -0.937 7.306 8.190 0.089 0.000 0.481 36 R N 6.829 127.361 120.500 0.053 0.000 2.707 36 R HA 0.004 4.280 4.340 -0.106 0.000 0.270 36 R C -0.682 175.420 176.300 -0.330 0.000 1.083 36 R CA -0.304 55.722 56.100 -0.123 0.000 1.182 36 R CB 0.832 31.050 30.300 -0.136 0.000 1.084 36 R HN -0.004 8.321 8.270 0.092 0.000 0.528 37 R N -0.195 119.987 120.500 -0.530 0.000 2.500 37 R HA -0.046 3.961 4.340 -0.554 0.000 0.275 37 R C -0.872 174.870 176.300 -0.931 0.000 1.051 37 R CA -0.022 55.705 56.100 -0.622 0.000 1.088 37 R CB 0.936 30.948 30.300 -0.480 0.000 1.063 37 R HN 0.241 8.253 8.270 -0.429 0.000 0.511 38 H N 0.844 119.826 119.070 -0.147 0.000 3.086 38 H HA 0.201 4.592 4.556 -0.274 0.000 0.353 38 H C -1.760 173.612 175.328 0.073 0.000 1.134 38 H CA -1.034 54.942 56.048 -0.120 0.000 1.248 38 H CB 3.498 33.255 29.762 -0.008 0.000 1.878 38 H HN 0.320 8.489 8.280 -0.185 0.000 0.527 39 H N 2.775 121.927 119.070 0.137 0.000 2.567 39 H HA 0.811 5.636 4.556 0.130 -0.192 0.345 39 H C 0.134 175.528 175.328 0.110 0.000 1.169 39 H CA -1.575 54.541 56.048 0.113 0.000 1.227 39 H CB 2.317 32.131 29.762 0.086 0.000 1.607 39 H HN 0.346 8.610 8.280 -0.026 0.000 0.534 40 C N 0.920 120.360 119.300 0.233 0.000 2.347 40 C HA -0.030 4.517 4.460 0.146 0.000 0.353 40 C C 0.780 175.830 174.990 0.100 0.000 1.273 40 C CA -1.448 57.658 59.018 0.146 0.000 1.861 40 C CB 2.320 30.136 27.740 0.128 0.000 2.420 40 C HN -0.090 8.275 8.230 0.225 0.000 0.542 41 R N 6.213 126.766 120.500 0.088 0.000 2.241 41 R HA -0.250 4.137 4.340 0.078 0.000 0.224 41 R C 1.032 177.355 176.300 0.039 0.000 1.101 41 R CA 2.560 58.700 56.100 0.067 0.000 0.995 41 R CB -0.838 29.498 30.300 0.060 0.000 0.870 41 R HN 0.039 8.366 8.270 0.094 0.000 0.463 42 N N -1.575 117.140 118.700 0.026 0.000 2.324 42 N HA 0.044 4.785 4.740 0.002 0.000 0.192 42 N C 1.530 177.001 175.510 -0.066 0.000 1.046 42 N CA 2.616 55.664 53.050 -0.003 0.000 0.898 42 N CB 1.040 39.535 38.487 0.013 0.000 1.079 42 N HN -0.676 7.676 8.380 0.043 0.054 0.456 43 C N -3.175 116.050 119.300 -0.126 0.000 2.486 43 C HA 0.017 4.277 4.460 -0.332 0.000 0.279 43 C C 1.559 176.253 174.990 -0.493 0.000 1.302 43 C CA 1.480 60.268 59.018 -0.383 0.000 1.720 43 C CB 0.829 28.275 27.740 -0.490 0.000 2.030 43 C HN -0.437 7.755 8.230 -0.062 0.000 0.490 44 G N -0.470 108.181 108.800 -0.249 0.000 2.213 44 G HA2 -0.331 3.763 3.960 0.004 0.000 0.236 44 G HA3 -0.331 3.726 3.960 -0.144 -0.183 0.236 44 G C -0.896 173.942 174.900 -0.102 0.000 0.991 44 G CA 0.368 45.389 45.100 -0.132 0.000 0.629 44 G HN -0.556 7.588 8.290 -0.127 0.070 0.517 45 Y N 0.180 120.519 120.300 0.065 0.000 2.546 45 Y HA -0.202 4.363 4.550 0.024 0.000 0.351 45 Y C 0.462 176.416 175.900 0.089 0.000 1.266 45 Y CA 0.109 58.245 58.100 0.061 0.000 1.487 45 Y CB 0.064 38.584 38.460 0.099 0.000 1.365 45 Y HN -1.002 6.889 8.280 -0.516 0.080 0.642 46 V N -0.507 119.583 119.914 0.294 0.000 2.530 46 V HA 0.126 4.626 4.120 0.391 -0.145 0.282 46 V C -0.753 175.583 176.094 0.403 0.000 1.048 46 V CA 0.939 63.408 62.300 0.282 0.000 0.997 46 V CB -0.274 31.593 31.823 0.073 0.000 0.987 46 V HN 0.459 8.825 8.190 0.293 0.000 0.477 47 L N 5.484 126.951 121.223 0.407 0.000 2.401 47 L HA 0.575 5.225 4.340 0.517 0.000 0.266 47 L C 0.286 177.471 176.870 0.525 0.000 0.991 47 L CA -2.059 53.055 54.840 0.457 0.000 0.818 47 L CB 3.477 45.726 42.059 0.316 0.000 1.321 47 L HN 1.095 9.422 8.230 0.355 0.116 0.413 48 C N -0.048 119.583 119.300 0.552 0.000 2.644 48 C HA 0.367 5.232 4.460 0.675 0.000 0.330 48 C C 1.741 176.919 174.990 0.312 0.000 1.606 48 C CA -2.355 56.970 59.018 0.511 0.000 2.115 48 C CB 1.452 29.349 27.740 0.262 0.000 1.990 48 C HN -0.171 8.307 8.230 0.413 0.000 0.581 49 G N -0.401 108.545 108.800 0.243 0.000 2.480 49 G HA2 -0.442 3.568 3.960 0.082 0.000 0.216 49 G HA3 -0.442 3.575 3.960 0.095 0.000 0.216 49 G C 0.718 175.643 174.900 0.041 0.000 1.200 49 G CA 2.518 47.688 45.100 0.116 0.000 0.782 49 G HN 0.598 9.040 8.290 0.253 0.000 0.554 50 D N 1.384 121.804 120.400 0.033 0.000 2.106 50 D HA -0.140 4.474 4.640 -0.043 0.000 0.191 50 D C 1.969 178.274 176.300 0.008 0.000 0.997 50 D CA 2.933 56.929 54.000 -0.006 0.000 0.834 50 D CB -0.396 40.401 40.800 -0.005 0.000 0.956 50 D HN -0.107 8.292 8.370 0.048 0.000 0.448 51 C N -3.158 116.180 119.300 0.063 0.000 2.432 51 C HA -0.145 4.510 4.460 0.105 -0.132 0.282 51 C C 0.100 175.164 174.990 0.124 0.000 1.388 51 C CA 2.349 61.430 59.018 0.106 0.000 1.777 51 C CB -0.242 27.577 27.740 0.131 0.000 1.882 51 C HN -0.560 7.713 8.230 0.073 0.000 0.520 52 S N -3.821 111.936 115.700 0.094 0.000 2.457 52 S HA 0.412 5.138 4.470 0.100 -0.197 0.237 52 S C 0.107 174.690 174.600 -0.029 0.000 1.213 52 S CA -1.067 57.173 58.200 0.067 0.000 1.218 52 S CB -0.320 62.934 63.200 0.090 0.000 0.922 52 S HN -0.295 7.917 8.310 0.091 0.152 0.488 53 R N 0.419 120.867 120.500 -0.087 0.000 2.206 53 R HA 0.023 4.277 4.340 -0.143 0.000 0.198 53 R C 0.254 176.405 176.300 -0.249 0.000 0.986 53 R CA 0.870 56.855 56.100 -0.192 0.000 1.029 53 R CB 0.712 30.852 30.300 -0.267 0.000 0.966 53 R HN -0.610 7.549 8.270 -0.066 0.071 0.487 54 H N -0.399 118.586 119.070 -0.142 0.000 2.660 54 H HA 0.123 4.527 4.556 -0.252 0.000 0.374 54 H C -0.824 174.446 175.328 -0.096 0.000 1.291 54 H CA 0.705 56.611 56.048 -0.237 0.000 1.437 54 H CB 1.087 30.535 29.762 -0.524 0.000 1.509 54 H HN -0.020 8.194 8.280 -0.111 0.000 0.614 55 R N -2.428 118.141 120.500 0.115 0.000 2.584 55 R HA 0.348 4.913 4.340 0.144 -0.139 0.276 55 R C -2.215 174.265 176.300 0.300 0.000 1.046 55 R CA -0.829 55.368 56.100 0.162 0.000 0.906 55 R CB 3.511 33.864 30.300 0.089 0.000 1.215 55 R HN 0.097 8.417 8.270 0.082 0.000 0.449 56 A N 2.156 125.118 122.820 0.236 0.000 2.555 56 A HA 0.302 4.723 4.320 0.167 0.000 0.297 56 A C -1.711 175.926 177.584 0.087 0.000 1.060 56 A CA -0.209 51.937 52.037 0.182 0.000 0.710 56 A CB 3.472 22.578 19.000 0.177 0.000 1.282 56 A HN 1.070 9.204 8.150 0.175 0.120 0.399 57 A N 2.988 125.836 122.820 0.047 0.000 2.407 57 A HA 0.195 4.713 4.320 0.035 -0.177 0.248 57 A C -0.437 177.155 177.584 0.013 0.000 1.082 57 A CA 0.053 52.106 52.037 0.028 0.000 0.785 57 A CB 0.566 19.576 19.000 0.018 0.000 1.020 57 A HN 0.292 8.468 8.150 0.043 0.000 0.489 58 I N 0.439 121.017 120.570 0.014 0.000 2.750 58 I HA 0.372 4.541 4.170 -0.002 0.000 0.279 58 I C -1.391 174.729 176.117 0.005 0.000 1.206 58 I CA -3.347 57.957 61.300 0.008 0.000 1.101 58 I CB 0.009 38.019 38.000 0.016 0.000 1.431 58 I HN 0.288 8.437 8.210 0.019 0.072 0.551 59 P HA -0.153 4.269 4.420 0.003 0.000 0.220 59 P C 1.301 178.601 177.300 -0.000 0.000 1.148 59 P CA 2.609 65.709 63.100 -0.000 0.000 0.803 59 P CB 0.009 31.706 31.700 -0.004 0.000 0.782 60 M N -2.810 116.788 119.600 -0.003 0.000 2.254 60 M HA -0.061 4.417 4.480 -0.003 0.000 0.265 60 M C 0.783 177.084 176.300 0.002 0.000 1.066 60 M CA 2.846 58.144 55.300 -0.002 0.000 1.123 60 M CB -0.358 32.238 32.600 -0.006 0.000 1.388 60 M HN -0.156 8.097 8.290 -0.006 0.033 0.425 61 R N -3.883 116.620 120.500 0.005 0.000 2.515 61 R HA 0.156 4.502 4.340 0.010 0.000 0.294 61 R C 0.314 176.622 176.300 0.013 0.000 1.021 61 R CA -1.895 54.211 56.100 0.010 0.000 1.081 61 R CB -0.318 29.991 30.300 0.013 0.000 1.263 61 R HN -0.644 7.502 8.270 0.005 0.127 0.557 62 G N -1.661 107.145 108.800 0.010 0.000 2.160 62 G HA2 -0.298 3.667 3.960 0.009 0.000 0.244 62 G HA3 -0.298 3.669 3.960 0.013 0.000 0.244 62 G C -0.556 174.351 174.900 0.012 0.000 1.022 62 G CA 0.324 45.431 45.100 0.011 0.000 0.741 62 G HN -0.506 7.610 8.290 0.007 0.178 0.508 63 I N 1.143 121.721 120.570 0.013 0.000 2.555 63 I HA 0.270 4.448 4.170 0.015 0.000 0.275 63 I C -0.705 175.420 176.117 0.012 0.000 1.082 63 I CA -1.446 59.862 61.300 0.015 0.000 1.167 63 I CB -0.568 37.444 38.000 0.020 0.000 1.312 63 I HN 0.307 8.408 8.210 0.011 0.116 0.493 64 T N 3.085 117.645 114.554 0.010 0.000 3.085 64 T HA -0.220 4.134 4.350 0.006 0.000 0.263 64 T C -0.259 174.447 174.700 0.011 0.000 1.127 64 T CA 1.286 63.391 62.100 0.008 0.000 1.103 64 T CB 0.317 69.189 68.868 0.006 0.000 0.921 64 T HN 0.185 8.431 8.240 0.010 0.000 0.510 65 E N 1.302 121.510 120.200 0.014 0.000 2.214 65 E HA 0.390 4.750 4.350 0.016 0.000 0.274 65 E C -1.967 174.648 176.600 0.024 0.000 0.977 65 E CA -3.851 52.559 56.400 0.017 0.000 0.827 65 E CB 0.053 29.761 29.700 0.014 0.000 1.130 65 E HN -0.387 7.934 8.360 0.014 0.048 0.394 66 P HA -0.144 4.326 4.420 0.052 -0.018 0.262 66 P C -1.663 175.664 177.300 0.045 0.000 1.199 66 P CA 0.775 63.902 63.100 0.045 0.000 0.763 66 P CB -0.054 31.675 31.700 0.049 0.000 0.790 67 E N 3.984 124.217 120.200 0.056 0.000 2.359 67 E HA 0.376 4.748 4.350 0.037 0.000 0.266 67 E C -1.349 175.293 176.600 0.069 0.000 0.920 67 E CA -2.126 54.304 56.400 0.050 0.000 0.788 67 E CB 3.717 33.443 29.700 0.043 0.000 1.279 67 E HN -0.344 7.984 8.360 0.065 0.072 0.438 68 R N 0.145 120.676 120.500 0.052 0.000 2.438 68 R HA 0.110 4.647 4.340 0.069 -0.156 0.287 68 R C -0.580 175.773 176.300 0.088 0.000 1.077 68 R CA 0.362 56.496 56.100 0.057 0.000 1.034 68 R CB 0.560 30.867 30.300 0.011 0.000 0.993 68 R HN 0.434 8.725 8.270 0.035 0.000 0.459 69 V N -4.276 115.711 119.914 0.121 0.000 3.076 69 V HA 0.508 4.703 4.120 0.125 0.000 0.311 69 V C -1.323 174.868 176.094 0.160 0.000 1.346 69 V CA -2.911 59.476 62.300 0.144 0.000 1.056 69 V CB 3.343 35.268 31.823 0.171 0.000 1.093 69 V HN -0.465 7.801 8.190 0.126 0.000 0.468 70 C N -2.205 117.198 119.300 0.171 0.000 2.446 70 C HA 0.513 5.303 4.460 0.177 -0.224 0.386 70 C C 1.175 176.268 174.990 0.172 0.000 2.622 70 C CA -2.649 56.476 59.018 0.178 0.000 1.823 70 C CB 2.576 30.429 27.740 0.188 0.000 2.233 70 C HN -0.235 8.093 8.230 0.163 0.000 0.404 71 D N 0.464 120.954 120.400 0.149 0.000 2.144 71 D HA -0.143 4.493 4.640 -0.005 0.000 0.207 71 D C 1.398 177.766 176.300 0.114 0.000 0.970 71 D CA 3.846 57.901 54.000 0.091 0.000 0.853 71 D CB -0.257 40.596 40.800 0.089 0.000 1.007 71 D HN 0.232 8.696 8.370 0.157 0.000 0.469 72 A N 0.611 123.502 122.820 0.119 0.000 1.841 72 A HA -0.260 4.112 4.320 0.086 0.000 0.216 72 A C 2.254 179.898 177.584 0.100 0.000 1.199 72 A CA 3.188 55.288 52.037 0.106 0.000 0.621 72 A CB -0.890 18.183 19.000 0.121 0.000 0.835 72 A HN -0.301 7.927 8.150 0.130 0.000 0.445 73 C N -1.830 117.537 119.300 0.112 0.000 2.403 73 C HA -0.378 4.114 4.460 0.055 0.000 0.277 73 C C 1.595 176.634 174.990 0.081 0.000 1.248 73 C CA 4.040 63.108 59.018 0.084 0.000 1.762 73 C CB -1.586 26.206 27.740 0.086 0.000 2.014 73 C HN -0.342 7.966 8.230 0.130 0.000 0.486 74 Y N 0.341 120.635 120.300 -0.011 0.000 2.256 74 Y HA -0.393 4.144 4.550 -0.023 0.000 0.288 74 Y C 1.437 177.303 175.900 -0.058 0.000 1.155 74 Y CA 3.517 61.588 58.100 -0.048 0.000 1.203 74 Y CB -0.235 38.149 38.460 -0.128 0.000 0.980 74 Y HN -0.645 7.761 8.280 0.230 0.012 0.530 75 L N -1.991 119.240 121.223 0.013 0.000 2.127 75 L HA -0.418 3.846 4.340 -0.127 0.000 0.203 75 L C 1.678 178.506 176.870 -0.070 0.000 1.080 75 L CA 1.950 56.760 54.840 -0.049 0.000 0.768 75 L CB -0.117 41.959 42.059 0.027 0.000 0.924 75 L HN -0.173 7.984 8.230 0.110 0.139 0.444 76 A N 0.202 123.006 122.820 -0.026 0.000 1.873 76 A HA -0.284 4.026 4.320 -0.015 0.000 0.218 76 A C 1.898 179.450 177.584 -0.053 0.000 1.193 76 A CA 2.941 54.965 52.037 -0.022 0.000 0.629 76 A CB -0.449 18.554 19.000 0.006 0.000 0.826 76 A HN 0.438 8.402 8.150 0.009 0.192 0.447 77 L N -4.206 116.970 121.223 -0.077 0.000 2.083 77 L HA -0.334 3.968 4.340 -0.063 0.000 0.209 77 L C 2.879 179.669 176.870 -0.135 0.000 1.083 77 L CA 2.536 57.318 54.840 -0.096 0.000 0.752 77 L CB -0.358 41.640 42.059 -0.101 0.000 0.899 77 L HN 0.223 8.302 8.230 -0.071 0.108 0.433 78 R N -1.217 119.159 120.500 -0.206 0.000 2.120 78 R HA -0.368 3.846 4.340 -0.211 0.000 0.234 78 R C 1.545 177.778 176.300 -0.112 0.000 1.123 78 R CA 2.849 58.826 56.100 -0.205 0.000 0.975 78 R CB -0.232 29.904 30.300 -0.273 0.000 0.866 78 R HN -0.592 7.438 8.270 -0.238 0.097 0.446 79 S N -1.420 114.231 115.700 -0.083 0.000 2.469 79 S HA -0.200 4.243 4.470 -0.044 0.000 0.238 79 S C 0.698 175.273 174.600 -0.043 0.000 0.998 79 S CA 2.177 60.348 58.200 -0.049 0.000 0.957 79 S CB -0.205 62.975 63.200 -0.033 0.000 0.764 79 S HN 0.038 8.044 8.310 -0.089 0.250 0.514 80 S N 2.635 118.304 115.700 -0.051 0.000 3.944 80 S HA -0.178 4.273 4.470 -0.031 0.000 0.215 80 S C -0.726 173.852 174.600 -0.037 0.000 1.220 80 S CA -0.497 57.678 58.200 -0.040 0.000 0.950 80 S CB -1.275 61.899 63.200 -0.043 0.000 1.615 80 S HN -0.301 7.772 8.310 -0.067 0.196 0.466 81 N N 3.271 121.953 118.700 -0.030 0.000 2.098 81 N HA -0.320 4.403 4.740 -0.028 0.000 0.268 81 N C 0.065 175.562 175.510 -0.023 0.000 1.238 81 N CA 1.318 54.353 53.050 -0.025 0.000 0.822 81 N CB 0.636 39.112 38.487 -0.018 0.000 1.063 81 N HN 0.090 8.399 8.380 -0.028 0.054 0.471 82 M N 1.743 121.330 119.600 -0.021 0.000 2.260 82 M HA -0.109 4.359 4.480 -0.020 0.000 0.348 82 M C 0.327 176.618 176.300 -0.014 0.000 1.342 82 M CA 1.783 57.072 55.300 -0.018 0.000 1.040 82 M CB -0.185 32.406 32.600 -0.015 0.000 1.810 82 M HN 0.097 8.374 8.290 -0.022 0.000 0.453 83 A N 5.006 127.819 122.820 -0.012 0.000 2.476 83 A HA 0.233 4.547 4.320 -0.009 0.000 0.263 83 A C 0.135 177.714 177.584 -0.008 0.000 1.342 83 A CA 0.373 52.404 52.037 -0.010 0.000 0.926 83 A CB -0.341 18.654 19.000 -0.009 0.000 1.019 83 A HN 0.676 8.818 8.150 -0.013 0.000 0.515 84 G N 0.000 108.796 108.800 -0.007 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 84 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 84 G HN 0.000 8.184 8.290 -0.009 0.101 0.925