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 2rnr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATSSEEVLL IVKKVRQKKQ DGALYLMAER IAWAPEGKDR FTISHMYADI DATA SEQUENCE KCQKISPEGK AKIQLQLVLH AGDTTNFHFS NESTAVKERD AVKDLLQQLL DATA SEQUENCE PKFKRKAN 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 4.536 4.480 0.094 0.000 0.227 1 M C 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.381 55.300 0.135 0.000 0.988 1 M CB 0.000 32.752 32.600 0.253 0.000 1.302 2 A N 0.084 122.948 122.820 0.074 0.000 2.407 2 A HA 0.148 4.498 4.320 0.049 0.000 0.248 2 A C 1.359 178.964 177.584 0.034 0.000 1.082 2 A CA -0.033 52.032 52.037 0.047 0.000 0.785 2 A CB 1.153 20.171 19.000 0.029 0.000 1.020 2 A HN -0.278 8.493 8.150 0.075 -0.576 0.489 3 T N 1.837 116.407 114.554 0.026 0.000 3.051 3 T HA -0.315 4.047 4.350 0.019 0.000 0.269 3 T C 1.024 175.736 174.700 0.020 0.000 1.127 3 T CA 2.674 64.786 62.100 0.020 0.000 1.107 3 T CB -0.116 68.761 68.868 0.015 0.000 0.898 3 T HN 0.401 8.656 8.240 0.025 0.000 0.517 4 S N 0.595 116.308 115.700 0.021 0.000 2.603 4 S HA -0.042 4.440 4.470 0.020 0.000 0.220 4 S C -0.543 174.071 174.600 0.023 0.000 0.967 4 S CA 0.161 58.374 58.200 0.021 0.000 0.920 4 S CB -0.196 63.016 63.200 0.020 0.000 0.773 4 S HN -0.462 7.796 8.310 0.022 0.064 0.529 5 S N 0.119 115.834 115.700 0.026 0.000 3.634 5 S HA -0.335 4.155 4.470 0.033 0.000 0.501 5 S C -0.749 173.869 174.600 0.030 0.000 0.789 5 S CA 1.261 59.479 58.200 0.029 0.000 1.378 5 S CB -1.253 61.962 63.200 0.025 0.000 0.896 5 S HN -0.409 7.731 8.310 0.027 0.186 0.703 6 E N 2.341 122.560 120.200 0.032 0.000 2.318 6 E HA 0.120 4.487 4.350 0.028 0.000 0.265 6 E C -0.105 176.515 176.600 0.034 0.000 1.069 6 E CA -1.139 55.278 56.400 0.027 0.000 0.893 6 E CB 1.084 30.790 29.700 0.011 0.000 1.076 6 E HN 0.016 8.398 8.360 0.037 0.000 0.414 7 E N 0.724 120.942 120.200 0.030 0.000 1.865 7 E HA 0.003 4.372 4.350 0.030 0.000 0.269 7 E C -0.648 175.969 176.600 0.029 0.000 1.177 7 E CA -0.995 55.422 56.400 0.029 0.000 0.932 7 E CB -1.034 28.682 29.700 0.027 0.000 1.066 7 E HN 0.239 8.617 8.360 0.030 0.000 0.405 8 V N 4.662 124.601 119.914 0.042 0.000 2.493 8 V HA -0.383 3.773 4.120 0.059 0.000 0.292 8 V C -0.050 176.058 176.094 0.024 0.000 1.016 8 V CA 1.636 63.966 62.300 0.051 0.000 1.097 8 V CB -0.184 31.689 31.823 0.083 0.000 0.947 8 V HN -0.052 8.167 8.190 0.048 0.000 0.479 9 L N 6.985 128.221 121.223 0.022 0.000 2.116 9 L HA 0.153 4.500 4.340 0.011 0.000 0.200 9 L C -0.149 176.716 176.870 -0.008 0.000 1.084 9 L CA 1.716 56.565 54.840 0.015 0.000 0.766 9 L CB 0.536 42.620 42.059 0.040 0.000 0.930 9 L HN 0.706 8.859 8.230 0.037 0.099 0.453 10 L N -2.647 118.561 121.223 -0.025 0.000 2.464 10 L HA 0.311 4.604 4.340 -0.077 0.000 0.266 10 L C -2.485 174.272 176.870 -0.189 0.000 0.965 10 L CA -0.179 54.618 54.840 -0.073 0.000 0.833 10 L CB 4.013 46.056 42.059 -0.026 0.000 1.296 10 L HN -0.729 7.499 8.230 -0.003 0.000 0.405 11 I N 6.005 126.402 120.570 -0.288 0.000 2.307 11 I HA 0.195 3.836 4.170 -0.880 0.000 0.287 11 I C -1.232 174.703 176.117 -0.303 0.000 1.054 11 I CA -0.377 60.580 61.300 -0.571 0.000 1.218 11 I CB 0.562 38.164 38.000 -0.663 0.000 1.398 11 I HN 0.493 8.581 8.210 -0.204 0.000 0.475 12 V N 10.114 129.907 119.914 -0.202 0.000 2.472 12 V HA 0.387 4.700 4.120 -0.011 -0.200 0.290 12 V C -0.643 175.440 176.094 -0.019 0.000 1.037 12 V CA -1.452 60.837 62.300 -0.017 0.000 0.908 12 V CB 1.282 33.216 31.823 0.185 0.000 0.985 12 V HN 1.093 9.031 8.190 -0.241 0.107 0.454 13 K N 4.982 125.396 120.400 0.023 0.000 2.306 13 K HA 0.433 4.738 4.320 -0.024 0.000 0.236 13 K C -0.081 176.553 176.600 0.056 0.000 1.013 13 K CA -2.024 54.269 56.287 0.011 0.000 0.857 13 K CB 2.751 35.251 32.500 0.000 0.000 1.214 13 K HN -0.414 8.028 8.250 0.048 -0.163 0.449 14 K N -5.160 115.260 120.400 0.033 0.000 3.209 14 K HA -0.409 3.935 4.320 0.040 0.000 0.289 14 K C -0.944 175.709 176.600 0.087 0.000 1.191 14 K CA 1.221 57.543 56.287 0.058 0.000 0.851 14 K CB -0.894 31.646 32.500 0.068 0.000 1.242 14 K HN -0.066 8.184 8.250 -0.000 0.000 0.480 15 V N -0.630 119.333 119.914 0.082 0.000 2.405 15 V HA -0.109 3.961 4.120 -0.084 0.000 0.264 15 V C -0.398 175.920 176.094 0.373 0.000 1.048 15 V CA 0.337 62.681 62.300 0.072 0.000 0.966 15 V CB -0.679 31.128 31.823 -0.026 0.000 1.015 15 V HN -0.572 7.591 8.190 0.039 0.050 0.477 16 R N 9.027 129.636 120.500 0.182 0.000 2.198 16 R HA 0.442 5.209 4.340 0.347 -0.218 0.339 16 R C -1.069 175.277 176.300 0.077 0.000 1.020 16 R CA -1.261 54.947 56.100 0.180 0.000 0.864 16 R CB 0.987 31.268 30.300 -0.031 0.000 1.105 16 R HN 0.979 9.167 8.270 0.046 0.110 0.463 17 Q N 5.674 125.403 119.800 -0.119 0.000 2.441 17 Q HA 0.056 4.199 4.340 -0.328 0.000 0.234 17 Q C 0.046 175.877 176.000 -0.282 0.000 1.078 17 Q CA -1.568 53.949 55.803 -0.477 0.000 0.907 17 Q CB 0.137 28.074 28.738 -1.335 0.000 1.269 17 Q HN 0.161 8.475 8.270 0.073 0.000 0.502 18 K N 6.585 126.900 120.400 -0.141 0.000 3.393 18 K HA -0.300 4.003 4.320 -0.028 0.000 0.272 18 K C -0.878 175.709 176.600 -0.022 0.000 1.004 18 K CA 1.117 57.360 56.287 -0.074 0.000 0.764 18 K CB -1.733 30.697 32.500 -0.118 0.000 1.373 18 K HN 0.720 8.907 8.250 -0.105 0.000 0.458 19 K N -9.005 111.409 120.400 0.024 0.000 3.547 19 K HA -0.536 3.794 4.320 0.016 0.000 0.309 19 K C -2.031 174.595 176.600 0.044 0.000 1.324 19 K CA 1.790 58.093 56.287 0.028 0.000 0.988 19 K CB -1.450 31.067 32.500 0.029 0.000 1.261 19 K HN 0.325 8.609 8.250 0.057 0.000 0.444 20 Q N -0.003 119.836 119.800 0.065 0.000 2.390 20 Q HA 0.049 4.475 4.340 0.143 0.000 0.249 20 Q C -1.574 174.634 176.000 0.345 0.000 0.996 20 Q CA -1.442 54.467 55.803 0.177 0.000 0.899 20 Q CB 1.117 29.959 28.738 0.175 0.000 1.216 20 Q HN -0.810 7.265 8.270 0.012 0.203 0.465 21 D N 5.553 126.093 120.400 0.233 0.000 2.339 21 D HA -0.050 4.725 4.640 0.225 0.000 0.256 21 D C -0.870 175.529 176.300 0.165 0.000 1.214 21 D CA -0.108 54.010 54.000 0.196 0.000 0.877 21 D CB 0.379 41.227 40.800 0.080 0.000 1.111 21 D HN 0.046 8.509 8.370 0.155 0.000 0.478 22 G N 1.364 110.235 108.800 0.119 0.000 3.111 22 G HA2 0.724 4.565 3.960 -0.275 0.000 0.158 22 G HA3 0.724 4.163 3.960 -0.983 -0.069 0.158 22 G C -2.754 171.913 174.900 -0.387 0.000 1.161 22 G CA 0.089 44.967 45.100 -0.370 0.000 1.025 22 G HN 0.461 8.808 8.290 0.287 0.114 0.619 23 A N -1.606 120.739 122.820 -0.791 0.000 2.574 23 A HA 0.441 4.688 4.320 -0.195 -0.043 0.297 23 A C -2.858 174.466 177.584 -0.434 0.000 1.062 23 A CA -0.827 50.987 52.037 -0.371 0.000 0.686 23 A CB 3.399 22.369 19.000 -0.051 0.000 1.285 23 A HN 0.808 7.943 8.150 -1.510 0.109 0.403 24 L N 1.265 122.407 121.223 -0.136 0.000 2.265 24 L HA 0.383 4.679 4.340 -0.073 0.000 0.289 24 L C -2.304 174.570 176.870 0.006 0.000 1.033 24 L CA -0.881 53.899 54.840 -0.099 0.000 0.814 24 L CB 2.099 43.990 42.059 -0.279 0.000 1.203 24 L HN 0.505 8.568 8.230 -0.085 0.116 0.423 25 Y N 5.646 125.863 120.300 -0.138 0.000 2.369 25 Y HA 0.329 4.996 4.550 -0.041 -0.142 0.337 25 Y C -0.898 174.939 175.900 -0.105 0.000 0.961 25 Y CA -1.441 56.595 58.100 -0.107 0.000 1.186 25 Y CB 1.272 39.643 38.460 -0.148 0.000 1.139 25 Y HN 1.018 9.286 8.280 0.157 0.106 0.494 26 L N 4.992 126.244 121.223 0.048 0.000 2.268 26 L HA 0.128 4.564 4.340 0.160 0.000 0.289 26 L C -1.235 175.706 176.870 0.119 0.000 1.064 26 L CA -0.423 54.492 54.840 0.126 0.000 0.824 26 L CB -0.903 41.248 42.059 0.153 0.000 1.202 26 L HN 1.055 9.162 8.230 -0.031 0.105 0.433 27 M N 3.402 123.076 119.600 0.123 0.000 2.613 27 M HA 0.173 4.691 4.480 0.064 0.000 0.301 27 M C 0.610 176.908 176.300 -0.003 0.000 1.205 27 M CA -1.114 54.222 55.300 0.060 0.000 0.950 27 M CB 3.162 35.773 32.600 0.018 0.000 1.585 27 M HN 0.494 8.781 8.290 0.149 0.093 0.490 28 A N -0.221 122.573 122.820 -0.042 0.000 1.894 28 A HA -0.247 4.099 4.320 -0.045 -0.053 0.220 28 A C -0.046 177.353 177.584 -0.308 0.000 1.237 28 A CA 2.888 54.875 52.037 -0.084 0.000 0.660 28 A CB -0.116 18.875 19.000 -0.016 0.000 0.835 28 A HN 0.376 8.522 8.150 -0.006 0.000 0.461 29 E N -6.670 113.249 120.200 -0.468 0.000 2.562 29 E HA 0.030 3.170 4.350 -2.016 0.000 0.214 29 E C -1.417 174.967 176.600 -0.361 0.000 0.979 29 E CA -0.290 55.460 56.400 -1.083 0.000 1.002 29 E CB -0.247 28.770 29.700 -1.138 0.000 1.048 29 E HN 0.070 8.271 8.360 -0.266 0.000 0.488 30 R N -2.624 117.875 120.500 -0.000 0.000 2.626 30 R HA 0.464 5.036 4.340 0.248 -0.083 0.274 30 R C -2.676 173.742 176.300 0.196 0.000 1.031 30 R CA -1.116 55.073 56.100 0.148 0.000 0.898 30 R CB 3.744 34.033 30.300 -0.018 0.000 1.222 30 R HN -0.823 7.308 8.270 -0.040 0.114 0.455 31 I N 2.936 123.559 120.570 0.089 0.000 2.307 31 I HA 0.664 5.028 4.170 0.066 -0.154 0.289 31 I C -2.900 173.198 176.117 -0.031 0.000 1.021 31 I CA -1.879 59.434 61.300 0.023 0.000 1.224 31 I CB 2.463 40.423 38.000 -0.067 0.000 1.376 31 I HN 0.982 9.110 8.210 0.037 0.104 0.470 32 A N 8.824 131.533 122.820 -0.185 0.000 2.356 32 A HA 0.978 5.478 4.320 -0.098 -0.239 0.310 32 A C -2.479 175.004 177.584 -0.168 0.000 1.075 32 A CA -2.027 49.809 52.037 -0.335 0.000 0.746 32 A CB 3.539 21.946 19.000 -0.988 0.000 1.221 32 A HN 1.004 9.041 8.150 -0.189 0.000 0.443 33 W N 5.471 126.747 121.300 -0.040 0.000 2.689 33 W HA 0.733 5.612 4.660 0.093 -0.163 0.340 33 W C -2.760 173.929 176.519 0.284 0.000 1.060 33 W CA -1.802 55.607 57.345 0.106 0.000 1.218 33 W CB 4.277 33.800 29.460 0.104 0.000 1.410 33 W HN 0.999 9.283 8.180 0.358 0.111 0.528 34 A N 3.626 126.191 122.820 -0.424 0.000 2.515 34 A HA 0.523 4.814 4.320 -0.048 0.000 0.298 34 A C -3.410 173.366 177.584 -1.348 0.000 1.059 34 A CA -2.437 49.278 52.037 -0.536 0.000 0.698 34 A CB 2.702 21.534 19.000 -0.280 0.000 1.289 34 A HN 0.844 8.445 8.150 -0.914 0.000 0.404 35 P HA 0.220 4.421 4.420 -0.642 -0.166 0.278 35 P C 0.004 177.140 177.300 -0.273 0.000 1.258 35 P CA -0.588 62.235 63.100 -0.461 0.000 0.811 35 P CB 1.523 33.254 31.700 0.052 0.000 1.063 36 E N 0.706 120.810 120.200 -0.160 0.000 3.634 36 E HA -0.447 3.852 4.350 -0.085 0.000 0.497 36 E C 0.511 177.034 176.600 -0.128 0.000 1.685 36 E CA 1.787 58.124 56.400 -0.104 0.000 1.187 36 E CB -1.455 28.213 29.700 -0.053 0.000 1.087 36 E HN 0.357 8.534 8.360 -0.109 0.117 0.369 37 G N 0.357 109.089 108.800 -0.113 0.000 3.302 37 G HA2 0.095 3.975 3.960 -0.134 0.000 0.338 37 G HA3 0.095 4.000 3.960 -0.092 0.000 0.338 37 G C -1.374 173.436 174.900 -0.150 0.000 1.405 37 G CA -0.493 44.534 45.100 -0.122 0.000 1.090 37 G HN -0.021 8.214 8.290 -0.091 0.000 0.482 38 K N 3.999 124.268 120.400 -0.219 0.000 2.316 38 K HA 0.409 4.617 4.320 -0.187 0.000 0.251 38 K C -0.369 176.007 176.600 -0.373 0.000 0.934 38 K CA -1.672 54.467 56.287 -0.247 0.000 0.802 38 K CB 2.571 34.936 32.500 -0.225 0.000 1.171 38 K HN -0.423 7.673 8.250 -0.257 0.000 0.426 39 D N 2.269 122.472 120.400 -0.328 0.000 2.149 39 D HA -0.148 4.224 4.640 -0.447 0.000 0.206 39 D C 0.401 176.373 176.300 -0.546 0.000 0.967 39 D CA 1.593 55.356 54.000 -0.394 0.000 0.848 39 D CB 0.491 41.150 40.800 -0.236 0.000 0.998 39 D HN 0.165 8.392 8.370 -0.239 0.000 0.474 40 R N 0.972 121.250 120.500 -0.370 0.000 2.216 40 R HA 0.000 4.158 4.340 -0.304 0.000 0.332 40 R C -0.825 175.303 176.300 -0.286 0.000 1.056 40 R CA -0.373 55.553 56.100 -0.289 0.000 0.901 40 R CB 0.158 30.384 30.300 -0.122 0.000 1.039 40 R HN -0.447 7.663 8.270 -0.267 0.000 0.456 41 F N 4.486 124.386 119.950 -0.082 0.000 2.553 41 F HA -0.068 4.408 4.527 -0.085 0.000 0.356 41 F C 0.495 176.319 175.800 0.040 0.000 1.142 41 F CA 0.671 58.644 58.000 -0.045 0.000 1.322 41 F CB 0.122 39.095 39.000 -0.045 0.000 1.126 41 F HN 0.244 8.415 8.300 -0.216 0.000 0.599 42 T N 3.123 117.890 114.554 0.355 0.000 2.939 42 T HA -0.018 4.446 4.350 0.191 0.000 0.254 42 T C -0.324 174.513 174.700 0.228 0.000 1.041 42 T CA 3.015 65.295 62.100 0.301 0.000 1.142 42 T CB 0.797 69.941 68.868 0.459 0.000 0.874 42 T HN 0.580 9.099 8.240 0.464 0.000 0.452 43 I N 2.939 123.689 120.570 0.299 0.000 2.410 43 I HA 0.112 4.258 4.170 -0.040 0.000 0.286 43 I C -2.316 173.797 176.117 -0.006 0.000 1.009 43 I CA -0.656 60.697 61.300 0.089 0.000 1.111 43 I CB 2.313 40.398 38.000 0.141 0.000 1.262 43 I HN -0.247 8.265 8.210 0.503 0.000 0.443 44 S N 7.537 123.098 115.700 -0.233 0.000 2.659 44 S HA 0.539 5.077 4.470 -0.154 -0.160 0.312 44 S C -1.138 173.232 174.600 -0.383 0.000 1.114 44 S CA -1.124 56.945 58.200 -0.219 0.000 1.063 44 S CB 1.429 64.574 63.200 -0.090 0.000 0.996 44 S HN 0.425 8.554 8.310 -0.302 0.000 0.478 45 H N 5.514 124.592 119.070 0.014 0.000 2.690 45 H HA 0.331 4.891 4.556 0.006 0.000 0.368 45 H C -2.069 173.246 175.328 -0.021 0.000 1.150 45 H CA -0.700 55.346 56.048 -0.004 0.000 1.174 45 H CB 3.900 33.653 29.762 -0.015 0.000 1.684 45 H HN 1.117 9.269 8.280 -0.034 0.107 0.538 46 M N 0.044 119.723 119.600 0.132 0.000 2.363 46 M HA 0.252 4.905 4.480 0.116 -0.103 0.343 46 M C 1.183 177.568 176.300 0.142 0.000 1.165 46 M CA -0.663 54.702 55.300 0.108 0.000 1.046 46 M CB 2.779 35.419 32.600 0.067 0.000 1.648 46 M HN 0.897 9.673 8.290 0.167 -0.386 0.452 47 Y N 1.986 122.301 120.300 0.025 0.000 2.556 47 Y HA -0.379 4.247 4.550 0.127 0.000 0.290 47 Y C 0.724 176.741 175.900 0.196 0.000 1.149 47 Y CA 3.668 61.849 58.100 0.136 0.000 1.329 47 Y CB -1.056 37.549 38.460 0.240 0.000 0.975 47 Y HN 0.194 8.803 8.280 0.549 0.000 0.561 48 A N -2.592 120.414 122.820 0.309 0.000 2.072 48 A HA -0.022 4.638 4.320 0.296 -0.163 0.216 48 A C 0.350 178.066 177.584 0.220 0.000 1.156 48 A CA 0.781 52.975 52.037 0.261 0.000 0.701 48 A CB -0.038 19.090 19.000 0.212 0.000 0.816 48 A HN 0.184 8.386 8.150 0.246 0.095 0.458 49 D N -3.740 116.778 120.400 0.197 0.000 2.369 49 D HA 0.092 4.882 4.640 0.250 0.000 0.211 49 D C -0.492 175.924 176.300 0.193 0.000 1.077 49 D CA 0.032 54.157 54.000 0.208 0.000 0.842 49 D CB 0.724 41.609 40.800 0.141 0.000 0.947 49 D HN 0.018 8.369 8.370 0.171 0.122 0.509 50 I N -0.242 120.397 120.570 0.115 0.000 2.371 50 I HA -0.046 4.045 4.170 -0.131 0.000 0.290 50 I C -0.816 175.207 176.117 -0.157 0.000 1.028 50 I CA 0.395 61.664 61.300 -0.053 0.000 1.345 50 I CB 0.024 37.972 38.000 -0.087 0.000 1.407 50 I HN -0.921 7.326 8.210 0.148 0.052 0.501 51 K N 7.144 127.245 120.400 -0.498 0.000 2.029 51 K HA -0.053 3.553 4.320 -1.190 0.000 0.205 51 K C -0.501 175.934 176.600 -0.276 0.000 1.042 51 K CA 2.084 57.884 56.287 -0.811 0.000 0.949 51 K CB 2.100 34.059 32.500 -0.901 0.000 0.740 51 K HN 0.505 8.407 8.250 -0.401 0.107 0.442 52 C N -8.286 110.895 119.300 -0.197 0.000 3.292 52 C HA 0.418 4.842 4.460 -0.059 0.000 0.369 52 C C -2.093 172.847 174.990 -0.082 0.000 1.664 52 C CA -2.262 56.698 59.018 -0.098 0.000 1.204 52 C CB 2.707 30.400 27.740 -0.079 0.000 1.978 52 C HN 0.140 8.120 8.230 -0.231 0.111 0.435 53 Q N -1.336 118.436 119.800 -0.046 0.000 2.528 53 Q HA 0.485 4.883 4.340 -0.048 -0.087 0.289 53 Q C -0.978 175.008 176.000 -0.024 0.000 1.091 53 Q CA -0.966 54.818 55.803 -0.031 0.000 0.797 53 Q CB 3.591 32.330 28.738 0.001 0.000 1.466 53 Q HN 0.110 8.360 8.270 -0.034 0.000 0.436 54 K N -0.545 119.847 120.400 -0.013 0.000 2.535 54 K HA 0.437 4.751 4.320 -0.009 0.000 0.251 54 K C -2.481 174.127 176.600 0.013 0.000 0.942 54 K CA -0.156 56.125 56.287 -0.010 0.000 0.798 54 K CB 3.828 36.311 32.500 -0.029 0.000 1.267 54 K HN 0.681 8.837 8.250 -0.004 0.091 0.434 55 I N -2.142 118.438 120.570 0.016 0.000 2.686 55 I HA 0.486 4.691 4.170 0.058 0.000 0.295 55 I C -1.407 174.721 176.117 0.020 0.000 1.114 55 I CA -2.508 58.812 61.300 0.034 0.000 1.038 55 I CB 4.028 42.047 38.000 0.033 0.000 1.238 55 I HN 0.090 8.303 8.210 0.006 0.000 0.420 56 S N 4.280 119.998 115.700 0.029 0.000 2.430 56 S HA 0.265 4.737 4.470 0.003 0.000 0.282 56 S C -1.442 173.164 174.600 0.009 0.000 1.186 56 S CA -2.011 56.197 58.200 0.014 0.000 1.060 56 S CB -0.574 62.635 63.200 0.015 0.000 0.966 56 S HN 0.194 8.537 8.310 0.055 0.000 0.501 57 P HA 0.008 4.424 4.420 -0.006 0.000 0.323 57 P C 0.670 177.969 177.300 -0.002 0.000 1.319 57 P CA -0.712 62.386 63.100 -0.003 0.000 0.741 57 P CB 0.673 32.371 31.700 -0.004 0.000 1.545 58 E N -2.997 117.201 120.200 -0.004 0.000 2.516 58 E HA -0.115 4.234 4.350 -0.000 0.000 0.199 58 E C 1.052 177.653 176.600 0.002 0.000 1.069 58 E CA 0.776 57.175 56.400 -0.001 0.000 0.876 58 E CB -1.004 28.694 29.700 -0.003 0.000 0.843 58 E HN 0.250 8.607 8.360 -0.005 0.000 0.530 59 G N -2.028 106.772 108.800 0.001 0.000 3.189 59 G HA2 -0.070 3.892 3.960 0.002 0.000 0.225 59 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.225 59 G C -0.500 174.402 174.900 0.002 0.000 1.159 59 G CA -0.290 44.811 45.100 0.001 0.000 0.763 59 G HN -0.270 7.922 8.290 -0.000 0.097 0.549 60 K N 0.959 121.363 120.400 0.006 0.000 2.323 60 K HA 0.290 4.612 4.320 0.003 0.000 0.259 60 K C -1.012 175.601 176.600 0.022 0.000 0.947 60 K CA -1.855 54.437 56.287 0.008 0.000 0.819 60 K CB 1.586 34.088 32.500 0.004 0.000 1.109 60 K HN -0.861 7.296 8.250 0.007 0.096 0.429 61 A N 4.443 127.279 122.820 0.026 0.000 1.968 61 A HA -0.151 4.194 4.320 0.042 0.000 0.217 61 A C -0.510 177.121 177.584 0.079 0.000 1.169 61 A CA 1.608 53.673 52.037 0.046 0.000 0.638 61 A CB 0.019 19.046 19.000 0.043 0.000 0.812 61 A HN 0.293 8.453 8.150 0.017 0.000 0.446 62 K N -2.185 118.258 120.400 0.071 0.000 2.248 62 K HA -0.068 4.398 4.320 0.243 0.000 0.281 62 K C -1.080 175.587 176.600 0.112 0.000 1.054 62 K CA -0.921 55.440 56.287 0.124 0.000 0.903 62 K CB 0.009 32.479 32.500 -0.049 0.000 1.077 62 K HN -0.702 7.552 8.250 0.031 0.015 0.474 63 I N 6.016 126.726 120.570 0.233 0.000 2.311 63 I HA -0.035 4.211 4.170 0.127 0.000 0.297 63 I C -1.473 174.880 176.117 0.394 0.000 1.131 63 I CA 0.122 61.561 61.300 0.231 0.000 1.289 63 I CB -1.371 36.748 38.000 0.198 0.000 1.446 63 I HN 0.264 8.659 8.210 0.309 0.000 0.524 64 Q N 5.722 125.668 119.800 0.243 0.000 2.301 64 Q HA 1.104 5.982 4.340 0.433 -0.277 0.267 64 Q C -0.992 175.184 176.000 0.293 0.000 1.035 64 Q CA -3.041 52.925 55.803 0.272 0.000 0.856 64 Q CB 3.733 32.495 28.738 0.040 0.000 1.337 64 Q HN 0.955 9.304 8.270 0.131 0.000 0.450 65 L N 1.877 123.320 121.223 0.368 0.000 2.457 65 L HA 0.401 4.869 4.340 0.214 0.000 0.266 65 L C -2.617 174.357 176.870 0.174 0.000 0.979 65 L CA 0.107 55.146 54.840 0.331 0.000 0.857 65 L CB 3.738 46.168 42.059 0.618 0.000 1.213 65 L HN 0.793 9.196 8.230 0.363 0.045 0.418 66 Q N 7.129 126.963 119.800 0.056 0.000 2.257 66 Q HA 0.732 5.160 4.340 -0.119 -0.159 0.255 66 Q C -1.926 174.045 176.000 -0.048 0.000 0.920 66 Q CA -1.933 53.841 55.803 -0.048 0.000 0.927 66 Q CB 3.112 31.810 28.738 -0.066 0.000 1.229 66 Q HN 1.192 9.392 8.270 0.059 0.106 0.433 67 L N 6.690 127.842 121.223 -0.118 0.000 2.298 67 L HA 0.282 4.575 4.340 -0.079 0.000 0.284 67 L C -1.325 175.434 176.870 -0.184 0.000 1.013 67 L CA -1.049 53.715 54.840 -0.126 0.000 0.824 67 L CB 1.750 43.732 42.059 -0.129 0.000 1.221 67 L HN 1.005 8.996 8.230 -0.195 0.122 0.418 68 V N 4.950 124.769 119.914 -0.158 0.000 2.368 68 V HA 0.123 4.258 4.120 -0.175 -0.120 0.266 68 V C -0.462 175.501 176.094 -0.218 0.000 1.045 68 V CA -0.243 61.953 62.300 -0.173 0.000 0.899 68 V CB -0.339 31.399 31.823 -0.140 0.000 1.006 68 V HN 0.586 8.605 8.190 -0.128 0.094 0.470 69 L N 6.325 127.412 121.223 -0.226 0.000 2.416 69 L HA 0.219 4.552 4.340 -0.231 -0.132 0.262 69 L C 1.347 178.110 176.870 -0.178 0.000 1.093 69 L CA -0.914 53.799 54.840 -0.212 0.000 0.801 69 L CB 0.682 42.619 42.059 -0.203 0.000 1.191 69 L HN 0.899 8.998 8.230 -0.219 0.000 0.459 70 H N 0.909 119.956 119.070 -0.038 0.000 2.491 70 H HA -0.175 4.370 4.556 -0.018 0.000 0.290 70 H C 0.949 176.266 175.328 -0.018 0.000 1.050 70 H CA 3.023 59.060 56.048 -0.018 0.000 1.309 70 H CB 0.107 29.870 29.762 0.001 0.000 1.392 70 H HN 0.967 9.127 8.280 0.002 0.121 0.554 71 A N -3.504 119.364 122.820 0.081 0.000 2.015 71 A HA -0.142 4.214 4.320 0.059 0.000 0.219 71 A C -0.033 177.558 177.584 0.012 0.000 1.163 71 A CA 1.115 53.179 52.037 0.045 0.000 0.646 71 A CB 0.636 19.657 19.000 0.035 0.000 0.806 71 A HN -0.059 8.091 8.150 0.063 0.038 0.448 72 G N -2.890 105.898 108.800 -0.020 0.000 2.181 72 G HA2 -0.255 3.680 3.960 -0.041 0.000 0.152 72 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.152 72 G C -1.713 173.155 174.900 -0.054 0.000 1.026 72 G CA -0.657 44.423 45.100 -0.033 0.000 0.699 72 G HN -0.493 7.651 8.290 -0.039 0.123 0.497 73 D N 0.149 120.499 120.400 -0.083 0.000 2.646 73 D HA 0.257 4.844 4.640 -0.089 0.000 0.245 73 D C -2.132 174.068 176.300 -0.166 0.000 1.099 73 D CA -0.706 53.228 54.000 -0.109 0.000 0.849 73 D CB 2.396 43.138 40.800 -0.097 0.000 1.448 73 D HN -0.543 7.770 8.370 -0.095 0.000 0.489 74 T N 1.089 115.545 114.554 -0.164 0.000 2.890 74 T HA 0.950 5.489 4.350 -0.223 -0.322 0.295 74 T C -0.631 173.935 174.700 -0.223 0.000 0.993 74 T CA -2.127 59.859 62.100 -0.191 0.000 0.979 74 T CB 2.411 71.194 68.868 -0.143 0.000 0.967 74 T HN 0.117 8.275 8.240 -0.137 0.000 0.441 75 T N 7.206 121.578 114.554 -0.304 0.000 2.771 75 T HA 0.229 4.373 4.350 -0.343 0.000 0.281 75 T C -1.334 173.079 174.700 -0.479 0.000 0.982 75 T CA -0.504 61.348 62.100 -0.414 0.000 0.978 75 T CB 2.123 70.677 68.868 -0.523 0.000 0.930 75 T HN 0.205 8.253 8.240 -0.321 0.000 0.447 76 N N 7.905 126.356 118.700 -0.415 0.000 2.485 76 N HA 0.259 4.980 4.740 -0.209 -0.107 0.243 76 N C -1.056 174.264 175.510 -0.317 0.000 0.987 76 N CA -0.653 52.228 53.050 -0.282 0.000 0.940 76 N CB 0.676 39.071 38.487 -0.154 0.000 1.122 76 N HN 0.449 8.608 8.380 -0.369 0.000 0.509 77 F N 3.122 123.027 119.950 -0.076 0.000 2.445 77 F HA -0.072 4.297 4.527 -0.265 0.000 0.359 77 F C -0.263 175.482 175.800 -0.092 0.000 1.101 77 F CA -0.085 57.796 58.000 -0.197 0.000 1.177 77 F CB 0.674 39.481 39.000 -0.321 0.000 1.110 77 F HN 1.065 9.223 8.300 -0.046 0.115 0.522 78 H N 6.318 125.382 119.070 -0.010 0.000 2.818 78 H HA 0.246 5.011 4.556 0.160 -0.113 0.269 78 H C -0.628 174.738 175.328 0.063 0.000 1.277 78 H CA -2.383 53.705 56.048 0.066 0.000 1.290 78 H CB 0.480 30.265 29.762 0.039 0.000 1.479 78 H HN 0.862 9.138 8.280 0.144 0.091 0.507 79 F N 7.896 128.040 119.950 0.323 0.000 2.504 79 F HA -0.133 4.499 4.527 0.174 0.000 0.369 79 F C -0.645 175.236 175.800 0.134 0.000 1.082 79 F CA 0.740 58.856 58.000 0.193 0.000 1.216 79 F CB -0.010 39.080 39.000 0.150 0.000 1.108 79 F HN 1.064 9.747 8.300 0.782 0.086 0.554 80 S N -0.654 115.160 115.700 0.189 0.000 2.754 80 S HA 0.102 4.640 4.470 0.114 0.000 0.247 80 S C -1.140 173.517 174.600 0.095 0.000 1.031 80 S CA -0.738 57.512 58.200 0.084 0.000 1.014 80 S CB 1.123 64.289 63.200 -0.057 0.000 0.918 80 S HN 0.345 8.758 8.310 0.172 0.000 0.519 81 N N 3.226 122.008 118.700 0.138 0.000 2.466 81 N HA -0.056 4.727 4.740 0.072 0.000 0.263 81 N C 0.800 176.354 175.510 0.074 0.000 1.178 81 N CA -0.650 52.457 53.050 0.096 0.000 0.983 81 N CB -0.399 38.152 38.487 0.106 0.000 1.331 81 N HN -0.158 8.348 8.380 0.210 0.000 0.500 82 E N 7.828 128.062 120.200 0.057 0.000 2.233 82 E HA -0.286 4.097 4.350 0.055 0.000 0.199 82 E C 0.142 176.763 176.600 0.036 0.000 1.004 82 E CA 2.854 59.282 56.400 0.046 0.000 0.819 82 E CB -0.961 28.760 29.700 0.036 0.000 0.738 82 E HN 0.025 8.416 8.360 0.051 0.000 0.478 83 S N -2.692 113.027 115.700 0.032 0.000 2.475 83 S HA 0.086 4.567 4.470 0.018 0.000 0.224 83 S C 0.713 175.322 174.600 0.016 0.000 1.042 83 S CA 2.129 60.341 58.200 0.021 0.000 0.935 83 S CB 1.719 64.929 63.200 0.017 0.000 0.801 83 S HN -0.011 8.273 8.310 0.036 0.047 0.509 84 T N -2.297 112.270 114.554 0.022 0.000 3.016 84 T HA 0.428 4.774 4.350 -0.006 0.000 0.271 84 T C 1.341 176.038 174.700 -0.005 0.000 0.968 84 T CA -0.789 61.315 62.100 0.005 0.000 0.891 84 T CB 1.218 70.089 68.868 0.005 0.000 1.149 84 T HN -0.385 7.782 8.240 0.036 0.095 0.524 85 A N 3.845 126.687 122.820 0.037 0.000 1.887 85 A HA -0.449 3.953 4.320 0.137 0.000 0.225 85 A C 1.195 178.721 177.584 -0.097 0.000 1.464 85 A CA 3.836 55.907 52.037 0.057 0.000 0.717 85 A CB -1.196 17.881 19.000 0.129 0.000 0.848 85 A HN 0.700 8.766 8.150 0.056 0.117 0.477 86 V N -1.072 118.807 119.914 -0.058 0.000 2.250 86 V HA -0.633 3.422 4.120 -0.108 0.000 0.250 86 V C 2.231 178.236 176.094 -0.148 0.000 1.060 86 V CA 4.411 66.654 62.300 -0.095 0.000 1.030 86 V CB -0.162 31.638 31.823 -0.039 0.000 0.643 86 V HN 0.318 8.504 8.190 -0.007 0.000 0.445 87 K N -1.231 119.106 120.400 -0.106 0.000 2.097 87 K HA -0.361 3.906 4.320 -0.089 0.000 0.206 87 K C 2.730 179.241 176.600 -0.147 0.000 1.049 87 K CA 3.516 59.743 56.287 -0.100 0.000 0.933 87 K CB -0.521 31.945 32.500 -0.058 0.000 0.717 87 K HN -0.513 7.693 8.250 -0.072 0.000 0.442 88 E N -0.757 119.332 120.200 -0.184 0.000 2.150 88 E HA -0.335 3.939 4.350 -0.127 0.000 0.193 88 E C 2.260 178.573 176.600 -0.478 0.000 0.985 88 E CA 3.032 59.303 56.400 -0.216 0.000 0.814 88 E CB -0.090 29.556 29.700 -0.088 0.000 0.752 88 E HN 0.433 8.587 8.360 -0.152 0.115 0.466 89 R N -0.105 119.900 120.500 -0.826 0.000 2.062 89 R HA -0.321 3.068 4.340 -1.584 0.000 0.231 89 R C 1.731 177.812 176.300 -0.365 0.000 1.136 89 R CA 3.319 58.809 56.100 -1.016 0.000 0.948 89 R CB -0.387 29.411 30.300 -0.837 0.000 0.845 89 R HN 0.291 8.070 8.270 -0.666 0.092 0.430 90 D N -0.554 119.702 120.400 -0.241 0.000 2.178 90 D HA -0.211 4.377 4.640 -0.087 0.000 0.201 90 D C 2.086 178.337 176.300 -0.081 0.000 0.980 90 D CA 3.342 57.272 54.000 -0.117 0.000 0.842 90 D CB -0.480 40.267 40.800 -0.088 0.000 0.948 90 D HN 0.338 8.437 8.370 -0.265 0.112 0.472 91 A N -0.130 122.630 122.820 -0.101 0.000 1.872 91 A HA -0.157 4.143 4.320 -0.033 0.000 0.214 91 A C 2.042 179.615 177.584 -0.017 0.000 1.187 91 A CA 3.199 55.205 52.037 -0.052 0.000 0.614 91 A CB -0.477 18.489 19.000 -0.056 0.000 0.826 91 A HN -0.010 7.815 8.150 -0.157 0.230 0.442 92 V N -0.020 119.879 119.914 -0.026 0.000 2.287 92 V HA -0.613 3.549 4.120 0.070 0.000 0.248 92 V C 1.732 177.870 176.094 0.072 0.000 1.053 92 V CA 5.567 67.898 62.300 0.052 0.000 1.027 92 V CB -0.259 31.638 31.823 0.122 0.000 0.646 92 V HN 0.131 8.154 8.190 -0.095 0.109 0.447 93 K N -0.427 119.995 120.400 0.037 0.000 2.063 93 K HA -0.452 3.913 4.320 0.075 0.000 0.208 93 K C 1.930 178.559 176.600 0.049 0.000 1.048 93 K CA 3.988 60.304 56.287 0.048 0.000 0.928 93 K CB -0.384 32.126 32.500 0.016 0.000 0.713 93 K HN 0.431 8.558 8.250 -0.016 0.114 0.442 94 D N 0.220 120.638 120.400 0.030 0.000 2.078 94 D HA -0.266 4.393 4.640 0.031 0.000 0.193 94 D C 2.591 178.928 176.300 0.062 0.000 0.990 94 D CA 3.778 57.798 54.000 0.034 0.000 0.827 94 D CB -0.267 40.541 40.800 0.014 0.000 0.975 94 D HN -0.044 8.143 8.370 0.008 0.188 0.451 95 L N -0.355 120.911 121.223 0.072 0.000 2.042 95 L HA -0.299 4.090 4.340 0.082 0.000 0.210 95 L C 2.177 179.161 176.870 0.191 0.000 1.076 95 L CA 3.190 58.094 54.840 0.107 0.000 0.749 95 L CB -0.324 41.796 42.059 0.102 0.000 0.893 95 L HN 0.218 8.374 8.230 0.054 0.107 0.432 96 L N -1.594 119.751 121.223 0.203 0.000 1.994 96 L HA -0.614 4.013 4.340 0.478 0.000 0.208 96 L C 2.150 179.154 176.870 0.223 0.000 1.071 96 L CA 3.533 58.528 54.840 0.257 0.000 0.745 96 L CB -0.537 41.596 42.059 0.124 0.000 0.892 96 L HN 0.617 8.807 8.230 0.146 0.127 0.431 97 Q N -1.511 118.369 119.800 0.132 0.000 2.084 97 Q HA -0.456 3.943 4.340 0.098 0.000 0.202 97 Q C 2.042 178.105 176.000 0.105 0.000 0.978 97 Q CA 2.891 58.754 55.803 0.100 0.000 0.844 97 Q CB 0.021 28.796 28.738 0.062 0.000 0.898 97 Q HN 0.256 8.476 8.270 0.108 0.114 0.426 98 Q N -2.523 117.335 119.800 0.096 0.000 2.172 98 Q HA -0.090 4.281 4.340 0.052 0.000 0.200 98 Q C 1.901 177.946 176.000 0.075 0.000 0.964 98 Q CA 2.710 58.554 55.803 0.069 0.000 0.855 98 Q CB 0.410 29.177 28.738 0.048 0.000 0.918 98 Q HN -0.129 8.198 8.270 0.096 0.000 0.444 99 L N -2.669 118.629 121.223 0.126 0.000 2.446 99 L HA -0.082 4.264 4.340 0.010 0.000 0.219 99 L C 2.043 179.023 176.870 0.184 0.000 1.116 99 L CA 1.150 56.041 54.840 0.085 0.000 0.844 99 L CB 0.285 42.349 42.059 0.008 0.000 0.970 99 L HN 0.026 8.260 8.230 0.176 0.102 0.457 100 L N 0.880 122.294 121.223 0.319 0.000 1.971 100 L HA -0.293 4.422 4.340 0.626 0.000 0.215 100 L C -0.935 176.062 176.870 0.210 0.000 1.072 100 L CA 5.849 60.908 54.840 0.365 0.000 0.758 100 L CB -3.071 39.134 42.059 0.242 0.000 0.889 100 L HN -0.161 8.199 8.230 0.280 0.039 0.433 101 P HA -0.222 4.233 4.420 0.057 0.000 0.220 101 P C 0.193 177.462 177.300 -0.052 0.000 1.144 101 P CA 2.092 65.213 63.100 0.035 0.000 0.800 101 P CB -0.673 31.034 31.700 0.012 0.000 0.772 102 K N -3.746 116.568 120.400 -0.144 0.000 2.148 102 K HA -0.179 3.916 4.320 -0.375 0.000 0.204 102 K C 0.969 177.146 176.600 -0.705 0.000 1.050 102 K CA 2.412 58.414 56.287 -0.475 0.000 0.942 102 K CB 0.634 32.734 32.500 -0.666 0.000 0.724 102 K HN -0.575 7.476 8.250 -0.065 0.161 0.446 103 F N -5.539 114.442 119.950 0.050 0.000 2.746 103 F HA 0.188 4.745 4.527 0.050 0.000 0.320 103 F C -0.993 174.874 175.800 0.112 0.000 1.097 103 F CA -0.808 57.239 58.000 0.080 0.000 1.195 103 F CB 1.499 40.565 39.000 0.109 0.000 1.056 103 F HN -0.313 7.920 8.300 0.089 0.120 0.562 104 K N 3.411 123.949 120.400 0.230 0.000 2.437 104 K HA -0.237 4.377 4.320 0.258 -0.139 0.277 104 K C -0.373 176.310 176.600 0.139 0.000 1.073 104 K CA 1.316 57.725 56.287 0.202 0.000 1.105 104 K CB 0.025 32.617 32.500 0.154 0.000 0.881 104 K HN -0.112 8.138 8.250 0.173 0.104 0.475 105 R N 7.048 127.625 120.500 0.128 0.000 2.472 105 R HA 0.095 4.441 4.340 0.011 0.000 0.294 105 R C -1.660 174.527 176.300 -0.189 0.000 1.243 105 R CA -1.346 54.762 56.100 0.014 0.000 1.023 105 R CB 1.338 31.660 30.300 0.038 0.000 1.157 105 R HN -0.140 8.244 8.270 0.190 0.000 0.530 106 K N 6.170 126.434 120.400 -0.226 0.000 2.163 106 K HA -0.170 3.415 4.320 -1.225 0.000 0.267 106 K C -0.344 175.976 176.600 -0.466 0.000 1.098 106 K CA 1.174 57.156 56.287 -0.508 0.000 1.062 106 K CB -0.802 31.618 32.500 -0.133 0.000 1.033 106 K HN 0.555 8.757 8.250 -0.080 0.000 0.396 107 A N 5.395 127.803 122.820 -0.687 0.000 2.423 107 A HA 0.051 4.264 4.320 -0.178 0.000 0.246 107 A C -1.713 175.780 177.584 -0.153 0.000 1.278 107 A CA 0.434 52.305 52.037 -0.276 0.000 0.903 107 A CB 0.469 19.375 19.000 -0.157 0.000 0.997 107 A HN 0.306 7.641 8.150 -1.358 0.000 0.510 108 N N 0.000 118.609 118.700 -0.152 0.000 1.763 108 N HA 0.000 4.758 4.740 0.030 0.000 0.220 108 N CA 0.000 53.095 53.050 0.075 0.000 0.885 108 N CB 0.000 38.572 38.487 0.142 0.000 1.341 108 N HN 0.000 8.051 8.380 -0.378 0.102 0.667