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 1q38_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGSNAPQPS HISKYILRWR PKNSVGRWKE ATIPGHLNSY TIKGLKPGVV DATA SEQUENCE YEGQLISIQQ YGHQEVTRFD FTTTSTSTPG SRSHHHHHH 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 R N 2.207 122.715 120.500 0.013 0.000 2.023 2 R HA 0.295 4.647 4.340 0.021 0.000 0.217 2 R C -0.325 176.005 176.300 0.050 0.000 1.255 2 R CA 0.684 56.802 56.100 0.029 0.000 0.981 2 R CB 0.254 30.575 30.300 0.036 0.000 0.853 2 R HN -0.113 8.165 8.270 0.013 0.000 0.463 3 G N -1.288 107.540 108.800 0.048 0.000 2.299 3 G HA2 -0.022 3.962 3.960 0.041 0.000 0.312 3 G HA3 -0.022 3.984 3.960 0.078 0.000 0.312 3 G C -1.664 173.258 174.900 0.037 0.000 1.654 3 G CA -0.619 44.512 45.100 0.052 0.000 0.912 3 G HN -0.486 7.827 8.290 0.038 0.000 0.667 4 S N 0.811 116.526 115.700 0.025 0.000 2.585 4 S HA 0.097 4.579 4.470 0.020 0.000 0.277 4 S C -0.196 174.414 174.600 0.017 0.000 1.241 4 S CA -0.597 57.614 58.200 0.019 0.000 1.041 4 S CB 1.386 64.594 63.200 0.013 0.000 0.987 4 S HN -0.018 8.306 8.310 0.023 0.000 0.512 5 N N 1.736 120.444 118.700 0.014 0.000 2.514 5 N HA -0.003 4.744 4.740 0.011 0.000 0.277 5 N C -1.115 174.401 175.510 0.010 0.000 1.126 5 N CA 0.414 53.471 53.050 0.011 0.000 0.978 5 N CB 0.895 39.387 38.487 0.009 0.000 1.106 5 N HN 0.223 8.612 8.380 0.014 0.000 0.461 6 A N 4.479 127.305 122.820 0.010 0.000 2.586 6 A HA 0.353 4.680 4.320 0.011 0.000 0.320 6 A C -2.544 175.046 177.584 0.010 0.000 1.281 6 A CA -2.574 49.470 52.037 0.012 0.000 0.775 6 A CB 0.803 19.814 19.000 0.019 0.000 1.122 6 A HN 0.168 8.324 8.150 0.010 0.000 0.470 7 P HA -0.022 4.394 4.420 -0.006 0.000 0.274 7 P C -0.933 176.366 177.300 -0.001 0.000 1.291 7 P CA -0.159 62.940 63.100 -0.001 0.000 0.815 7 P CB 0.141 31.840 31.700 -0.002 0.000 0.897 8 Q N -2.032 117.765 119.800 -0.006 0.000 2.454 8 Q HA -0.318 4.012 4.340 -0.016 0.000 0.341 8 Q C -1.937 174.068 176.000 0.008 0.000 1.437 8 Q CA 0.057 55.855 55.803 -0.007 0.000 0.935 8 Q CB -2.225 26.506 28.738 -0.012 0.000 1.164 8 Q HN 0.147 8.410 8.270 -0.012 0.000 0.373 9 P HA 0.239 4.675 4.420 0.027 0.000 0.338 9 P C -0.751 176.575 177.300 0.044 0.000 1.308 9 P CA -0.855 62.267 63.100 0.037 0.000 0.753 9 P CB 0.514 32.245 31.700 0.052 0.000 1.579 10 S N -1.603 114.133 115.700 0.059 0.000 2.419 10 S HA -0.291 4.193 4.470 0.024 0.000 0.233 10 S C 0.444 175.073 174.600 0.048 0.000 1.016 10 S CA 1.482 59.712 58.200 0.049 0.000 0.974 10 S CB 0.194 63.429 63.200 0.059 0.000 0.786 10 S HN 0.011 8.358 8.310 0.063 0.000 0.492 11 H N 0.533 119.608 119.070 0.008 0.000 2.816 11 H HA 0.151 4.714 4.556 0.011 0.000 0.250 11 H C -0.510 174.803 175.328 -0.025 0.000 1.562 11 H CA -0.211 55.842 56.048 0.009 0.000 1.630 11 H CB 1.615 31.400 29.762 0.039 0.000 1.618 11 H HN -0.686 7.673 8.280 0.190 0.036 0.912 12 I N -1.321 119.340 120.570 0.151 0.000 2.779 12 I HA -0.051 4.072 4.170 -0.080 0.000 0.285 12 I C 0.274 176.381 176.117 -0.017 0.000 1.134 12 I CA 0.098 61.386 61.300 -0.020 0.000 1.398 12 I CB 1.458 39.369 38.000 -0.149 0.000 1.404 12 I HN 0.173 8.639 8.210 0.427 0.000 0.587 13 S N 4.552 120.203 115.700 -0.081 0.000 2.374 13 S HA -0.248 4.198 4.470 -0.039 0.000 0.227 13 S C -0.190 174.380 174.600 -0.049 0.000 1.037 13 S CA 3.433 61.592 58.200 -0.069 0.000 1.024 13 S CB 0.385 63.517 63.200 -0.114 0.000 0.861 13 S HN 0.311 8.545 8.310 -0.127 0.000 0.456 14 K N -6.143 114.213 120.400 -0.074 0.000 2.610 14 K HA 0.162 4.490 4.320 0.014 0.000 0.267 14 K C -2.878 173.701 176.600 -0.035 0.000 0.943 14 K CA -0.483 55.787 56.287 -0.027 0.000 0.862 14 K CB 1.823 34.308 32.500 -0.024 0.000 1.376 14 K HN -0.743 7.426 8.250 -0.129 0.004 0.412 15 Y N 0.899 121.197 120.300 -0.004 0.000 2.387 15 Y HA 0.121 4.686 4.550 0.024 0.000 0.330 15 Y C -1.903 174.011 175.900 0.023 0.000 1.133 15 Y CA -0.668 57.442 58.100 0.016 0.000 1.152 15 Y CB 3.096 41.566 38.460 0.017 0.000 1.215 15 Y HN -0.004 8.241 8.280 0.168 0.135 0.466 16 I N 2.367 123.154 120.570 0.362 0.000 2.378 16 I HA 0.212 4.598 4.170 0.175 -0.110 0.291 16 I C -2.110 174.165 176.117 0.263 0.000 0.992 16 I CA -2.289 59.147 61.300 0.227 0.000 1.154 16 I CB 2.498 40.584 38.000 0.143 0.000 1.315 16 I HN 0.644 9.046 8.210 0.517 0.119 0.448 17 L N 8.775 130.151 121.223 0.255 0.000 2.294 17 L HA 0.452 5.162 4.340 0.354 -0.158 0.283 17 L C -1.918 175.231 176.870 0.466 0.000 1.015 17 L CA -1.234 53.814 54.840 0.346 0.000 0.831 17 L CB 2.557 44.795 42.059 0.298 0.000 1.217 17 L HN 0.329 8.590 8.230 0.223 0.103 0.420 18 R N 5.614 126.382 120.500 0.446 0.000 2.437 18 R HA 1.104 6.081 4.340 0.433 -0.377 0.310 18 R C -1.041 175.716 176.300 0.763 0.000 0.955 18 R CA -2.055 54.341 56.100 0.493 0.000 0.851 18 R CB 1.996 32.435 30.300 0.232 0.000 1.161 18 R HN 0.528 9.020 8.270 0.370 0.000 0.446 19 W N 1.712 123.231 121.300 0.365 0.000 3.127 19 W HA 1.130 6.093 4.660 0.000 -0.303 0.330 19 W C -2.264 174.041 176.519 -0.356 0.000 1.187 19 W CA -2.124 55.203 57.345 -0.030 0.000 1.198 19 W CB 4.371 33.651 29.460 -0.300 0.000 1.408 19 W HN 0.200 8.496 8.180 0.193 0.000 0.529 20 R N 1.189 121.230 120.500 -0.766 0.000 2.594 20 R HA 0.452 4.426 4.340 -0.611 0.000 0.265 20 R C -2.863 173.104 176.300 -0.555 0.000 1.070 20 R CA -2.613 52.950 56.100 -0.895 0.000 0.909 20 R CB 3.758 32.940 30.300 -1.863 0.000 1.243 20 R HN -0.094 7.804 8.270 -0.619 0.000 0.455 21 P HA -0.047 3.403 4.420 -1.616 0.000 0.259 21 P C -1.852 175.125 177.300 -0.539 0.000 1.211 21 P CA 0.465 63.054 63.100 -0.852 0.000 0.810 21 P CB -0.108 31.202 31.700 -0.650 0.000 0.815 22 K N 5.967 126.098 120.400 -0.449 0.000 2.296 22 K HA -0.235 3.946 4.320 -0.231 0.000 0.200 22 K C 1.127 177.610 176.600 -0.196 0.000 1.048 22 K CA 1.628 57.767 56.287 -0.247 0.000 0.966 22 K CB 0.204 32.627 32.500 -0.129 0.000 0.754 22 K HN -0.038 7.908 8.250 -0.507 0.000 0.466 23 N N -2.578 115.974 118.700 -0.246 0.000 2.388 23 N HA -0.042 4.629 4.740 -0.114 0.000 0.176 23 N C 0.711 176.121 175.510 -0.166 0.000 1.062 23 N CA 1.551 54.501 53.050 -0.167 0.000 0.895 23 N CB 0.438 38.840 38.487 -0.141 0.000 1.018 23 N HN -0.441 7.687 8.380 -0.366 0.033 0.456 24 S N -1.419 114.140 115.700 -0.234 0.000 2.559 24 S HA 0.044 4.437 4.470 -0.129 0.000 0.226 24 S C -0.897 173.604 174.600 -0.165 0.000 1.000 24 S CA -0.287 57.805 58.200 -0.181 0.000 0.948 24 S CB 0.769 63.853 63.200 -0.193 0.000 0.870 24 S HN -0.416 7.589 8.310 -0.335 0.104 0.497 25 V N 2.273 122.075 119.914 -0.187 0.000 5.791 25 V HA -0.442 3.648 4.120 -0.187 -0.083 0.239 25 V C -1.057 174.950 176.094 -0.146 0.000 0.714 25 V CA 1.058 63.265 62.300 -0.156 0.000 0.851 25 V CB -0.567 31.201 31.823 -0.091 0.000 0.957 25 V HN -0.557 7.445 8.190 -0.213 0.061 0.419 26 G N 6.727 115.405 108.800 -0.203 0.000 3.252 26 G HA2 0.351 4.246 3.960 -0.108 0.000 0.181 26 G HA3 0.351 4.211 3.960 -0.166 0.000 0.181 26 G C -2.389 172.406 174.900 -0.175 0.000 1.187 26 G CA -0.577 44.426 45.100 -0.162 0.000 0.886 26 G HN -0.446 7.673 8.290 -0.285 0.000 0.615 27 R N -1.551 118.855 120.500 -0.156 0.000 2.573 27 R HA 0.240 4.580 4.340 0.001 0.000 0.272 27 R C -0.359 175.807 176.300 -0.223 0.000 1.009 27 R CA -0.408 55.633 56.100 -0.098 0.000 1.059 27 R CB 1.286 31.556 30.300 -0.050 0.000 1.112 27 R HN 0.149 8.334 8.270 -0.142 0.000 0.517 28 W N -1.276 119.900 121.300 -0.207 0.000 2.166 28 W HA 0.252 4.885 4.660 -0.368 -0.194 0.364 28 W C 0.370 176.620 176.519 -0.449 0.000 1.344 28 W CA -0.503 56.656 57.345 -0.310 0.000 1.471 28 W CB 1.353 30.692 29.460 -0.201 0.000 1.220 28 W HN 0.030 8.385 8.180 0.291 0.000 0.666 29 K N -1.873 118.284 120.400 -0.405 0.000 2.536 29 K HA 0.315 4.438 4.320 -0.328 0.000 0.269 29 K C -2.277 174.128 176.600 -0.325 0.000 0.965 29 K CA -1.027 54.886 56.287 -0.623 0.000 0.860 29 K CB 4.211 35.856 32.500 -1.425 0.000 1.423 29 K HN 0.067 8.144 8.250 -0.288 0.000 0.438 30 E N 0.360 120.509 120.200 -0.084 0.000 2.238 30 E HA 0.851 5.564 4.350 0.208 -0.238 0.267 30 E C -1.125 175.615 176.600 0.234 0.000 0.887 30 E CA -1.497 54.978 56.400 0.125 0.000 0.769 30 E CB 2.878 32.618 29.700 0.067 0.000 1.187 30 E HN 0.185 8.484 8.360 -0.100 0.000 0.416 31 A N 5.443 128.436 122.820 0.287 0.000 2.446 31 A HA 0.466 4.873 4.320 0.146 0.000 0.282 31 A C -1.382 176.253 177.584 0.084 0.000 1.102 31 A CA -0.387 51.765 52.037 0.191 0.000 0.737 31 A CB 2.087 21.223 19.000 0.227 0.000 1.212 31 A HN 0.308 8.637 8.150 0.298 0.000 0.434 32 T N 4.215 118.788 114.554 0.032 0.000 2.771 32 T HA 0.776 5.478 4.350 0.067 -0.312 0.291 32 T C -0.411 174.264 174.700 -0.041 0.000 0.954 32 T CA -0.417 61.696 62.100 0.022 0.000 1.045 32 T CB 0.792 69.672 68.868 0.021 0.000 0.917 32 T HN 0.166 8.425 8.240 0.031 0.000 0.484 33 I N 5.224 125.790 120.570 -0.006 0.000 2.503 33 I HA 0.296 4.419 4.170 -0.078 0.000 0.282 33 I C -2.546 173.604 176.117 0.055 0.000 1.059 33 I CA -3.428 57.848 61.300 -0.041 0.000 1.081 33 I CB 2.139 40.062 38.000 -0.128 0.000 1.210 33 I HN 0.345 8.489 8.210 0.073 0.109 0.450 34 P HA -0.050 4.403 4.420 0.055 0.000 0.263 34 P C -0.147 177.184 177.300 0.051 0.000 1.345 34 P CA -0.172 62.956 63.100 0.047 0.000 1.119 34 P CB -1.101 30.613 31.700 0.022 0.000 1.363 35 G N 4.149 113.011 108.800 0.104 0.000 2.562 35 G HA2 -0.361 3.617 3.960 0.030 0.000 0.250 35 G HA3 -0.361 3.468 3.960 -0.218 0.000 0.250 35 G C -1.084 173.757 174.900 -0.097 0.000 1.269 35 G CA -0.314 44.741 45.100 -0.075 0.000 0.919 35 G HN -0.411 7.998 8.290 0.198 0.000 0.574 36 H N 2.085 120.919 119.070 -0.393 0.000 2.482 36 H HA 0.137 4.606 4.556 -0.145 0.000 0.231 36 H C 0.541 175.790 175.328 -0.132 0.000 1.612 36 H CA -1.747 54.170 56.048 -0.217 0.000 1.279 36 H CB -1.214 28.416 29.762 -0.222 0.000 1.562 36 H HN 0.244 8.195 8.280 -0.549 0.000 0.553 37 L N -0.274 120.974 121.223 0.042 0.000 2.141 37 L HA -0.184 4.136 4.340 -0.034 0.000 0.209 37 L C -0.478 176.372 176.870 -0.033 0.000 1.094 37 L CA 1.053 55.890 54.840 -0.005 0.000 0.763 37 L CB 0.387 42.458 42.059 0.020 0.000 0.908 37 L HN -0.553 7.716 8.230 0.066 0.000 0.437 38 N N -4.926 113.789 118.700 0.024 0.000 3.356 38 N HA -0.067 4.588 4.740 -0.142 0.000 0.246 38 N C -1.798 173.777 175.510 0.108 0.000 1.480 38 N CA -0.837 52.205 53.050 -0.014 0.000 0.877 38 N CB 0.869 39.369 38.487 0.022 0.000 1.431 38 N HN -0.586 7.858 8.380 0.140 0.020 0.500 39 S N 0.323 116.056 115.700 0.056 0.000 2.414 39 S HA -0.012 4.589 4.470 0.219 0.000 0.290 39 S C -0.896 173.750 174.600 0.076 0.000 1.160 39 S CA 0.690 58.949 58.200 0.097 0.000 1.069 39 S CB -0.442 62.764 63.200 0.010 0.000 1.012 39 S HN 0.150 8.454 8.310 -0.009 0.000 0.510 40 Y N 6.949 127.246 120.300 -0.005 0.000 2.338 40 Y HA 0.073 4.599 4.550 -0.041 0.000 0.328 40 Y C -1.406 174.440 175.900 -0.090 0.000 0.965 40 Y CA -0.367 57.707 58.100 -0.043 0.000 1.208 40 Y CB 1.476 39.918 38.460 -0.030 0.000 1.132 40 Y HN -0.078 8.323 8.280 0.202 0.000 0.469 41 T N 8.070 122.582 114.554 -0.070 0.000 2.841 41 T HA 0.198 4.527 4.350 -0.034 0.000 0.285 41 T C -1.134 173.501 174.700 -0.108 0.000 0.991 41 T CA -0.423 61.632 62.100 -0.075 0.000 0.966 41 T CB 1.963 70.755 68.868 -0.127 0.000 0.962 41 T HN 0.210 8.284 8.240 -0.278 0.000 0.438 42 I N 6.610 127.125 120.570 -0.091 0.000 2.396 42 I HA -0.039 4.042 4.170 -0.149 0.000 0.289 42 I C -0.678 175.344 176.117 -0.158 0.000 1.056 42 I CA 0.206 61.396 61.300 -0.183 0.000 1.365 42 I CB 0.549 38.263 38.000 -0.477 0.000 1.407 42 I HN 0.246 8.413 8.210 -0.072 0.000 0.509 43 K N 7.194 127.507 120.400 -0.144 0.000 2.082 43 K HA 0.191 4.460 4.320 -0.084 0.000 0.246 43 K C -0.456 176.085 176.600 -0.099 0.000 1.061 43 K CA -1.107 55.117 56.287 -0.104 0.000 0.952 43 K CB 2.111 34.560 32.500 -0.086 0.000 1.513 43 K HN 0.109 8.275 8.250 -0.140 0.000 0.631 44 G N -1.504 107.261 108.800 -0.059 0.000 2.141 44 G HA2 -0.116 3.835 3.960 -0.013 0.000 0.231 44 G HA3 -0.116 3.829 3.960 -0.024 0.000 0.231 44 G C -1.073 173.816 174.900 -0.017 0.000 0.984 44 G CA 0.146 45.228 45.100 -0.029 0.000 0.660 44 G HN -0.153 8.107 8.290 -0.049 0.000 0.525 45 L N -2.352 118.854 121.223 -0.027 0.000 2.687 45 L HA 0.215 4.601 4.340 0.076 0.000 0.252 45 L C -0.216 176.701 176.870 0.080 0.000 1.115 45 L CA -1.487 53.373 54.840 0.034 0.000 0.893 45 L CB 1.805 43.858 42.059 -0.009 0.000 1.670 45 L HN -0.502 7.666 8.230 -0.038 0.040 0.531 46 K N -3.096 117.383 120.400 0.131 0.000 2.533 46 K HA 0.423 4.782 4.320 0.065 0.000 0.272 46 K C -2.817 173.842 176.600 0.099 0.000 0.985 46 K CA -2.740 53.603 56.287 0.093 0.000 0.876 46 K CB 1.378 33.927 32.500 0.082 0.000 1.452 46 K HN -0.164 8.211 8.250 0.209 0.000 0.439 47 P HA 0.036 4.496 4.420 0.066 0.000 0.271 47 P C 0.571 177.906 177.300 0.058 0.000 1.218 47 P CA 0.383 63.519 63.100 0.059 0.000 0.780 47 P CB 0.092 31.815 31.700 0.038 0.000 0.901 48 G N 1.275 110.109 108.800 0.057 0.000 2.176 48 G HA2 -0.412 3.572 3.960 0.039 0.000 0.253 48 G HA3 -0.412 3.569 3.960 0.035 0.000 0.253 48 G C -1.465 173.463 174.900 0.047 0.000 0.979 48 G CA 0.094 45.221 45.100 0.044 0.000 0.641 48 G HN 0.418 8.745 8.290 0.060 0.000 0.530 49 V N -0.072 119.889 119.914 0.078 0.000 2.604 49 V HA 0.342 4.470 4.120 0.013 0.000 0.305 49 V C -2.268 173.902 176.094 0.127 0.000 1.043 49 V CA -2.053 60.286 62.300 0.066 0.000 0.888 49 V CB 2.291 34.159 31.823 0.074 0.000 0.995 49 V HN -0.835 7.349 8.190 0.102 0.067 0.429 50 V N 7.365 127.309 119.914 0.050 0.000 2.417 50 V HA 0.496 4.984 4.120 0.260 -0.212 0.291 50 V C -1.063 175.051 176.094 0.033 0.000 1.024 50 V CA -2.234 60.144 62.300 0.129 0.000 0.861 50 V CB 2.377 34.255 31.823 0.091 0.000 0.985 50 V HN 0.286 8.456 8.190 -0.033 0.000 0.436 51 Y N 6.872 127.244 120.300 0.121 0.000 2.593 51 Y HA 0.197 4.845 4.550 -0.124 -0.172 0.330 51 Y C -0.874 175.040 175.900 0.024 0.000 1.223 51 Y CA -0.889 57.180 58.100 -0.052 0.000 1.350 51 Y CB 3.340 41.584 38.460 -0.359 0.000 1.499 51 Y HN 0.073 8.588 8.280 0.597 0.123 0.554 52 E N -1.189 119.032 120.200 0.036 0.000 2.210 52 E HA 0.330 4.818 4.350 0.230 0.000 0.266 52 E C -1.747 174.992 176.600 0.231 0.000 0.883 52 E CA -1.356 55.109 56.400 0.108 0.000 0.761 52 E CB 4.064 33.747 29.700 -0.028 0.000 1.156 52 E HN -0.100 8.200 8.360 -0.099 0.000 0.412 53 G N 1.364 110.347 108.800 0.306 0.000 2.544 53 G HA2 0.569 4.957 3.960 0.419 0.000 0.313 53 G HA3 0.569 4.862 3.960 0.555 0.000 0.313 53 G C -2.513 171.879 174.900 -0.846 0.000 1.316 53 G CA -0.686 44.507 45.100 0.155 0.000 0.944 53 G HN 0.384 8.827 8.290 0.256 0.000 0.489 54 Q N 4.497 124.075 119.800 -0.369 0.000 2.303 54 Q HA 0.727 4.815 4.340 -0.790 -0.223 0.267 54 Q C -1.434 174.599 176.000 0.055 0.000 1.011 54 Q CA -1.585 53.998 55.803 -0.367 0.000 0.740 54 Q CB 3.666 32.337 28.738 -0.111 0.000 1.250 54 Q HN 0.606 8.953 8.270 0.128 0.000 0.458 55 L N 6.508 127.904 121.223 0.288 0.000 2.264 55 L HA 0.804 5.640 4.340 0.353 -0.284 0.287 55 L C -1.843 175.284 176.870 0.428 0.000 1.039 55 L CA -1.080 54.000 54.840 0.401 0.000 0.829 55 L CB 1.612 43.830 42.059 0.266 0.000 1.211 55 L HN 0.334 8.725 8.230 0.270 0.000 0.427 56 I N 5.440 126.237 120.570 0.379 0.000 2.330 56 I HA 0.608 5.136 4.170 0.284 -0.188 0.289 56 I C -0.411 175.843 176.117 0.227 0.000 1.001 56 I CA -1.915 59.554 61.300 0.282 0.000 1.193 56 I CB 1.484 39.568 38.000 0.141 0.000 1.345 56 I HN 0.953 9.258 8.210 0.325 0.100 0.461 57 S N 7.541 123.226 115.700 -0.026 0.000 2.565 57 S HA 0.205 4.478 4.470 -0.513 -0.111 0.274 57 S C -1.192 173.270 174.600 -0.230 0.000 1.309 57 S CA 0.610 58.537 58.200 -0.455 0.000 1.043 57 S CB 0.857 63.533 63.200 -0.874 0.000 0.939 57 S HN 0.498 8.716 8.310 0.057 0.127 0.504 58 I N 4.015 124.445 120.570 -0.233 0.000 2.433 58 I HA 0.145 4.176 4.170 -0.232 0.000 0.292 58 I C -1.732 174.216 176.117 -0.281 0.000 1.001 58 I CA -0.839 60.325 61.300 -0.227 0.000 1.119 58 I CB 1.771 39.666 38.000 -0.176 0.000 1.289 58 I HN 0.929 8.988 8.210 -0.252 0.000 0.438 59 Q N 2.984 122.538 119.800 -0.410 0.000 2.527 59 Q HA 0.309 4.440 4.340 -0.349 0.000 0.220 59 Q C 1.442 177.160 176.000 -0.469 0.000 1.014 59 Q CA -1.627 53.864 55.803 -0.520 0.000 0.978 59 Q CB 2.361 30.538 28.738 -0.936 0.000 1.245 59 Q HN -0.282 7.897 8.270 -0.449 -0.178 0.513 60 Q N 0.756 120.318 119.800 -0.398 0.000 2.297 60 Q HA -0.243 4.018 4.340 -0.131 0.000 0.208 60 Q C 0.490 176.427 176.000 -0.104 0.000 0.981 60 Q CA 2.760 58.462 55.803 -0.169 0.000 0.876 60 Q CB -0.601 28.122 28.738 -0.026 0.000 0.921 60 Q HN 0.660 8.690 8.270 -0.401 0.000 0.446 61 Y N -6.899 113.375 120.300 -0.044 0.000 2.449 61 Y HA 0.344 4.874 4.550 -0.033 0.000 0.254 61 Y C -0.551 175.305 175.900 -0.073 0.000 1.140 61 Y CA -1.781 56.297 58.100 -0.036 0.000 1.272 61 Y CB -0.477 37.977 38.460 -0.009 0.000 1.114 61 Y HN -0.368 7.254 8.280 -1.035 0.037 0.525 62 G N -0.070 108.547 108.800 -0.305 0.000 2.716 62 G HA2 -0.359 3.366 3.960 -0.392 0.000 0.686 62 G HA3 -0.359 3.324 3.960 -0.462 0.000 0.686 62 G C -1.858 172.881 174.900 -0.269 0.000 1.337 62 G CA -0.136 44.735 45.100 -0.382 0.000 0.829 62 G HN -0.629 7.163 8.290 -0.502 0.197 0.599 63 H N -1.280 117.760 119.070 -0.050 0.000 3.418 63 H HA -0.376 4.168 4.556 -0.020 0.000 0.315 63 H C -1.727 173.595 175.328 -0.010 0.000 0.904 63 H CA 1.138 57.179 56.048 -0.010 0.000 0.965 63 H CB -2.032 27.751 29.762 0.035 0.000 1.519 63 H HN 0.253 8.242 8.280 -0.486 0.000 0.341 64 Q N 2.755 122.574 119.800 0.033 0.000 2.243 64 Q HA 0.224 4.597 4.340 0.055 0.000 0.167 64 Q C -0.284 175.729 176.000 0.021 0.000 0.619 64 Q CA 0.042 55.842 55.803 -0.005 0.000 0.745 64 Q CB 1.856 30.513 28.738 -0.135 0.000 1.071 64 Q HN 0.298 8.576 8.270 0.013 0.000 0.502 65 E N 1.394 121.584 120.200 -0.017 0.000 2.242 65 E HA 0.104 4.496 4.350 0.070 0.000 0.275 65 E C -1.530 175.152 176.600 0.136 0.000 1.002 65 E CA -0.662 55.774 56.400 0.060 0.000 0.841 65 E CB 1.388 31.125 29.700 0.062 0.000 1.109 65 E HN -0.289 8.007 8.360 -0.105 0.000 0.394 66 V N 4.649 124.652 119.914 0.148 0.000 2.447 66 V HA 0.225 4.550 4.120 0.173 -0.101 0.292 66 V C -1.046 175.147 176.094 0.165 0.000 1.021 66 V CA -1.050 61.338 62.300 0.147 0.000 0.850 66 V CB 1.323 33.198 31.823 0.086 0.000 1.005 66 V HN 0.362 8.630 8.190 0.131 0.000 0.426 67 T N 8.707 123.391 114.554 0.216 0.000 2.881 67 T HA 0.410 4.879 4.350 0.198 0.000 0.290 67 T C -1.719 173.072 174.700 0.151 0.000 1.000 67 T CA -1.350 60.903 62.100 0.256 0.000 0.978 67 T CB 2.036 71.136 68.868 0.387 0.000 0.997 67 T HN 0.251 8.636 8.240 0.242 0.000 0.443 68 R N 5.542 126.105 120.500 0.104 0.000 2.387 68 R HA 0.637 4.886 4.340 -0.379 -0.136 0.314 68 R C -0.639 175.706 176.300 0.076 0.000 0.958 68 R CA -0.732 55.316 56.100 -0.086 0.000 0.846 68 R CB 1.753 32.051 30.300 -0.003 0.000 1.147 68 R HN 0.269 8.635 8.270 0.159 0.000 0.447 69 F N 1.188 121.232 119.950 0.156 0.000 2.629 69 F HA 0.411 5.000 4.527 0.104 0.000 0.316 69 F C -2.243 173.668 175.800 0.185 0.000 1.081 69 F CA -2.643 55.436 58.000 0.131 0.000 0.954 69 F CB 2.443 41.489 39.000 0.077 0.000 1.337 69 F HN 0.827 8.591 8.300 -0.893 0.000 0.474 70 D N -0.723 119.875 120.400 0.330 0.000 2.253 70 D HA 0.257 5.066 4.640 0.282 0.000 0.249 70 D C -1.060 175.426 176.300 0.311 0.000 1.049 70 D CA -0.158 54.009 54.000 0.278 0.000 0.929 70 D CB 1.582 42.493 40.800 0.185 0.000 1.176 70 D HN -0.075 8.480 8.370 0.308 0.000 0.437 71 F N 0.506 120.568 119.950 0.186 0.000 2.508 71 F HA 0.326 4.951 4.527 0.162 0.000 0.325 71 F C -1.881 174.015 175.800 0.161 0.000 1.090 71 F CA -0.482 57.629 58.000 0.185 0.000 0.945 71 F CB 4.051 43.202 39.000 0.251 0.000 1.156 71 F HN -0.210 8.358 8.300 0.448 0.000 0.463 72 T N -0.141 114.554 114.554 0.235 0.000 2.792 72 T HA 0.609 5.318 4.350 0.295 -0.182 0.303 72 T C -0.766 174.014 174.700 0.133 0.000 1.310 72 T CA -1.759 60.462 62.100 0.202 0.000 1.007 72 T CB 3.507 72.438 68.868 0.105 0.000 1.335 72 T HN 0.006 8.231 8.240 -0.024 0.000 0.504 73 T N -0.103 114.522 114.554 0.119 0.000 2.090 73 T HA 0.268 4.642 4.350 0.041 0.000 0.179 73 T C 0.184 174.901 174.700 0.028 0.000 0.687 73 T CA -0.272 61.868 62.100 0.067 0.000 1.523 73 T CB 0.698 69.619 68.868 0.089 0.000 3.135 73 T HN 0.292 8.611 8.240 0.132 0.000 0.403 74 T N -1.418 113.154 114.554 0.031 0.000 3.219 74 T HA 0.057 4.409 4.350 0.003 0.000 0.249 74 T C -0.502 174.209 174.700 0.019 0.000 1.099 74 T CA 0.248 62.357 62.100 0.015 0.000 0.988 74 T CB 0.379 69.254 68.868 0.013 0.000 0.999 74 T HN -0.207 8.060 8.240 0.044 0.000 0.550 75 S N 1.066 116.785 115.700 0.031 0.000 2.549 75 S HA 0.110 4.594 4.470 0.024 0.000 0.297 75 S C -0.708 173.907 174.600 0.025 0.000 1.115 75 S CA -1.083 57.135 58.200 0.031 0.000 1.059 75 S CB 2.018 65.245 63.200 0.045 0.000 1.046 75 S HN -0.726 7.496 8.310 0.041 0.113 0.506 76 T N 5.270 119.836 114.554 0.021 0.000 2.794 76 T HA 0.157 4.515 4.350 0.014 0.000 0.304 76 T C -0.721 173.995 174.700 0.026 0.000 0.973 76 T CA 0.349 62.460 62.100 0.018 0.000 0.972 76 T CB -0.052 68.823 68.868 0.012 0.000 0.952 76 T HN 0.183 8.435 8.240 0.020 0.000 0.509 77 S N 6.559 122.278 115.700 0.032 0.000 4.274 77 S HA 0.160 4.653 4.470 0.038 0.000 0.171 77 S C -1.195 173.433 174.600 0.047 0.000 1.154 77 S CA -0.579 57.646 58.200 0.042 0.000 1.145 77 S CB 1.238 64.469 63.200 0.053 0.000 1.986 77 S HN 0.106 8.433 8.310 0.028 0.000 0.795 78 T N 0.116 114.706 114.554 0.060 0.000 3.506 78 T HA -0.249 4.155 4.350 0.089 0.000 0.407 78 T C -2.236 172.507 174.700 0.072 0.000 0.766 78 T CA -0.034 62.107 62.100 0.068 0.000 2.070 78 T CB -0.640 68.252 68.868 0.040 0.000 1.712 78 T HN 0.072 8.354 8.240 0.069 0.000 0.692 79 P HA -0.014 4.445 4.420 0.065 0.000 0.281 79 P C -0.874 176.475 177.300 0.082 0.000 1.286 79 P CA -0.045 63.097 63.100 0.070 0.000 0.772 79 P CB -0.022 31.714 31.700 0.059 0.000 0.862 80 G N 3.050 111.902 108.800 0.087 0.000 5.413 80 G HA2 -0.091 3.920 3.960 0.085 0.000 0.206 80 G HA3 -0.091 3.936 3.960 0.112 0.000 0.206 80 G C -1.323 173.646 174.900 0.115 0.000 0.794 80 G CA 0.279 45.438 45.100 0.098 0.000 0.751 80 G HN -0.092 8.249 8.290 0.086 0.000 0.334 81 S N -1.382 114.384 115.700 0.109 0.000 3.527 81 S HA -0.399 4.156 4.470 0.142 0.000 0.409 81 S C -0.739 174.040 174.600 0.299 0.000 0.900 81 S CA 0.357 58.652 58.200 0.158 0.000 1.320 81 S CB -0.264 62.962 63.200 0.044 0.000 0.915 81 S HN 0.033 8.396 8.310 0.087 0.000 0.575 82 R N 0.663 121.302 120.500 0.231 0.000 2.700 82 R HA 0.107 4.588 4.340 0.235 0.000 0.377 82 R C -1.512 174.900 176.300 0.187 0.000 1.130 82 R CA 0.064 56.288 56.100 0.208 0.000 1.055 82 R CB 0.548 30.926 30.300 0.129 0.000 1.387 82 R HN 0.307 8.681 8.270 0.174 0.000 0.580 83 S N -1.452 114.358 115.700 0.183 0.000 2.441 83 S HA 0.274 4.562 4.470 -0.304 0.000 0.187 83 S C -1.196 173.409 174.600 0.008 0.000 0.917 83 S CA 0.453 58.625 58.200 -0.047 0.000 1.078 83 S CB 0.197 63.401 63.200 0.006 0.000 1.379 83 S HN -0.453 8.015 8.310 0.388 0.075 0.399 84 H N -0.486 118.455 119.070 -0.215 0.000 3.659 84 H HA 0.217 4.722 4.556 -0.086 0.000 0.263 84 H C -1.679 173.645 175.328 -0.007 0.000 1.190 84 H CA -0.074 55.931 56.048 -0.071 0.000 1.055 84 H CB -0.215 29.567 29.762 0.033 0.000 3.145 84 H HN -0.218 7.607 8.280 -0.758 0.000 0.713 85 H N -0.713 118.249 119.070 -0.180 0.000 2.679 85 H HA 0.330 4.896 4.556 0.016 0.000 0.367 85 H C -0.558 174.731 175.328 -0.065 0.000 1.162 85 H CA -1.317 54.663 56.048 -0.112 0.000 1.181 85 H CB 1.169 30.794 29.762 -0.228 0.000 1.693 85 H HN -0.436 7.169 8.280 -1.124 0.000 0.538 86 H N 1.978 121.054 119.070 0.011 0.000 2.505 86 H HA 0.121 4.634 4.556 -0.072 0.000 0.351 86 H C -0.500 174.851 175.328 0.039 0.000 1.151 86 H CA 0.082 56.124 56.048 -0.011 0.000 1.339 86 H CB 0.757 30.539 29.762 0.033 0.000 1.483 86 H HN 0.003 8.607 8.280 0.541 0.000 0.558 87 H N -0.464 118.483 119.070 -0.205 0.000 4.403 87 H HA -0.254 4.258 4.556 -0.072 0.000 0.255 87 H C -1.614 173.526 175.328 -0.314 0.000 0.565 87 H CA 0.419 56.340 56.048 -0.211 0.000 0.698 87 H CB 0.502 30.114 29.762 -0.250 0.000 1.053 87 H HN 0.294 8.603 8.280 0.049 0.000 0.299 88 H N 2.130 121.014 119.070 -0.309 0.000 2.834 88 H HA 0.120 4.727 4.556 0.085 0.000 0.369 88 H C 0.041 175.415 175.328 0.075 0.000 1.174 88 H CA -0.379 55.632 56.048 -0.061 0.000 1.165 88 H CB 1.433 31.117 29.762 -0.130 0.000 1.820 88 H HN 0.229 8.011 8.280 -0.830 0.000 0.558 89 H N 0.000 119.149 119.070 0.132 0.000 2.539 89 H HA 0.000 4.596 4.556 0.067 0.000 0.296 89 H CA 0.000 56.099 56.048 0.084 0.000 1.023 89 H CB 0.000 29.792 29.762 0.051 0.000 1.292 89 H HN 0.000 8.615 8.280 0.559 0.000 0.496