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 1l8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKLPESPKRA EEIWQQSVIG DYLARFKNDR VKALKAMEMT WNNMEKKEKL DATA SEQUENCE MWIKKAAEDQ KRYERELSEM RAPPAATNSS KKLE 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 K N -2.112 118.301 120.400 0.022 0.000 2.901 2 K HA -0.007 4.324 4.320 0.019 0.000 0.269 2 K C -1.703 174.918 176.600 0.035 0.000 2.867 2 K CA 0.311 56.612 56.287 0.024 0.000 1.551 2 K CB 0.554 33.066 32.500 0.021 0.000 3.095 2 K HN -0.167 7.986 8.250 0.026 0.112 0.353 3 L N 2.363 123.613 121.223 0.045 0.000 2.372 3 L HA 0.521 4.893 4.340 0.054 0.000 0.273 3 L C -2.704 174.221 176.870 0.092 0.000 0.989 3 L CA -3.108 51.766 54.840 0.056 0.000 0.841 3 L CB 2.223 44.305 42.059 0.039 0.000 1.225 3 L HN -0.253 8.220 8.230 0.043 -0.217 0.414 4 P HA 0.189 4.827 4.420 0.363 0.000 0.277 4 P C -0.312 177.057 177.300 0.114 0.000 1.354 4 P CA -0.661 62.601 63.100 0.270 0.000 0.891 4 P CB -0.063 31.860 31.700 0.372 0.000 1.058 5 E N 5.255 125.493 120.200 0.064 0.000 2.152 5 E HA -0.269 4.056 4.350 -0.041 0.000 0.192 5 E C -1.315 175.131 176.600 -0.258 0.000 0.983 5 E CA 0.749 57.115 56.400 -0.056 0.000 0.818 5 E CB 0.201 29.894 29.700 -0.012 0.000 0.758 5 E HN 0.083 8.532 8.360 0.148 0.000 0.467 6 S N -2.530 112.780 115.700 -0.650 0.000 3.454 6 S HA -0.178 2.529 4.470 -2.937 0.000 0.508 6 S C -1.639 172.650 174.600 -0.518 0.000 0.738 6 S CA -0.154 57.241 58.200 -1.342 0.000 1.383 6 S CB -0.570 62.021 63.200 -1.016 0.000 0.945 6 S HN -0.029 8.006 8.310 -0.422 0.022 0.768 7 P HA -0.148 4.491 4.420 -0.050 -0.250 0.323 7 P C -0.585 176.690 177.300 -0.042 0.000 1.374 7 P CA 0.315 63.375 63.100 -0.067 0.000 0.798 7 P CB 0.715 32.440 31.700 0.041 0.000 1.763 8 K N -2.093 118.333 120.400 0.043 0.000 2.850 8 K HA 0.149 4.502 4.320 0.055 0.000 0.175 8 K C -0.565 176.122 176.600 0.145 0.000 1.137 8 K CA -0.901 55.432 56.287 0.077 0.000 1.125 8 K CB 0.565 33.107 32.500 0.071 0.000 0.766 8 K HN 0.210 8.503 8.250 0.071 0.000 0.438 9 R N -3.893 116.695 120.500 0.146 0.000 3.176 9 R HA -0.519 4.000 4.340 0.160 -0.083 0.242 9 R C 1.266 177.723 176.300 0.262 0.000 0.813 9 R CA 3.007 59.214 56.100 0.178 0.000 1.271 9 R CB -2.992 27.402 30.300 0.157 0.000 0.686 9 R HN -0.038 8.305 8.270 0.122 0.000 0.571 10 A N 2.701 125.725 122.820 0.340 0.000 1.824 10 A HA -0.176 4.552 4.320 0.575 -0.063 0.215 10 A C 1.860 179.861 177.584 0.694 0.000 1.244 10 A CA 2.573 54.950 52.037 0.568 0.000 0.604 10 A CB -0.316 19.040 19.000 0.593 0.000 0.900 10 A HN -0.083 8.244 8.150 0.295 0.000 0.455 11 E N -1.913 118.657 120.200 0.617 0.000 2.273 11 E HA -0.366 4.279 4.350 0.491 0.000 0.198 11 E C 2.367 179.134 176.600 0.278 0.000 1.002 11 E CA 3.176 59.806 56.400 0.384 0.000 0.828 11 E CB -0.305 29.467 29.700 0.120 0.000 0.747 11 E HN 0.393 9.101 8.360 0.579 0.000 0.491 12 E N -1.031 119.310 120.200 0.235 0.000 2.022 12 E HA -0.213 4.201 4.350 0.107 0.000 0.190 12 E C 2.005 178.685 176.600 0.133 0.000 0.973 12 E CA 2.346 58.832 56.400 0.143 0.000 0.816 12 E CB 0.066 29.827 29.700 0.101 0.000 0.781 12 E HN -0.828 7.644 8.360 0.261 0.045 0.456 13 I N 0.563 121.225 120.570 0.153 0.000 2.113 13 I HA -0.368 3.830 4.170 0.048 0.000 0.242 13 I C 2.033 178.168 176.117 0.030 0.000 1.064 13 I CA 3.322 64.677 61.300 0.091 0.000 1.320 13 I CB -0.130 37.939 38.000 0.114 0.000 1.028 13 I HN -0.805 7.517 8.210 0.186 0.000 0.406 14 W N -2.130 119.085 121.300 -0.142 0.000 2.381 14 W HA -0.398 3.995 4.660 -0.445 0.000 0.321 14 W C 1.617 178.056 176.519 -0.133 0.000 1.196 14 W CA 4.891 62.031 57.345 -0.341 0.000 1.304 14 W CB -0.076 28.920 29.460 -0.774 0.000 1.166 14 W HN -0.503 7.866 8.180 0.316 0.000 0.473 15 Q N -0.849 119.090 119.800 0.232 0.000 1.978 15 Q HA -0.632 3.818 4.340 0.183 0.000 0.211 15 Q C 2.351 178.347 176.000 -0.006 0.000 1.013 15 Q CA 3.438 59.322 55.803 0.134 0.000 0.869 15 Q CB -0.447 28.373 28.738 0.137 0.000 0.953 15 Q HN -0.426 8.067 8.270 0.372 0.000 0.415 16 Q N -3.408 116.388 119.800 -0.007 0.000 2.248 16 Q HA -0.288 4.036 4.340 -0.028 0.000 0.208 16 Q C 2.208 178.142 176.000 -0.110 0.000 0.984 16 Q CA 2.470 58.248 55.803 -0.041 0.000 0.875 16 Q CB -0.779 27.946 28.738 -0.023 0.000 0.910 16 Q HN -0.306 7.984 8.270 0.033 0.000 0.433 17 S N -2.440 113.140 115.700 -0.200 0.000 2.377 17 S HA -0.102 4.232 4.470 -0.227 0.000 0.223 17 S C 1.511 175.875 174.600 -0.393 0.000 1.030 17 S CA 2.723 60.732 58.200 -0.319 0.000 0.970 17 S CB 0.404 63.323 63.200 -0.468 0.000 0.830 17 S HN -0.629 7.410 8.310 -0.183 0.161 0.473 18 V N -2.322 117.315 119.914 -0.461 0.000 2.627 18 V HA 0.125 4.004 4.120 -0.401 0.000 0.239 18 V C 1.167 177.261 176.094 -0.000 0.000 1.077 18 V CA 1.707 63.803 62.300 -0.341 0.000 1.103 18 V CB 0.198 31.749 31.823 -0.454 0.000 0.802 18 V HN 0.341 8.057 8.190 -0.466 0.194 0.482 19 I N 2.291 122.912 120.570 0.086 0.000 2.285 19 I HA -0.601 3.726 4.170 0.262 0.000 0.254 19 I C 1.336 177.500 176.117 0.078 0.000 1.093 19 I CA 3.683 65.067 61.300 0.139 0.000 1.368 19 I CB -0.450 37.589 38.000 0.065 0.000 1.054 19 I HN 0.503 8.630 8.210 0.013 0.091 0.435 20 G N -1.986 106.808 108.800 -0.010 0.000 2.440 20 G HA2 -0.491 3.459 3.960 -0.017 0.000 0.218 20 G HA3 -0.491 3.432 3.960 -0.061 0.000 0.218 20 G C 1.009 175.881 174.900 -0.047 0.000 1.154 20 G CA 2.160 47.240 45.100 -0.035 0.000 0.767 20 G HN 0.210 8.440 8.290 -0.045 0.032 0.552 21 D N 1.540 121.875 120.400 -0.108 0.000 2.249 21 D HA -0.052 4.518 4.640 -0.116 0.000 0.205 21 D C 1.832 178.040 176.300 -0.152 0.000 0.962 21 D CA 2.358 56.256 54.000 -0.169 0.000 0.860 21 D CB 0.289 40.915 40.800 -0.290 0.000 0.955 21 D HN 0.144 8.335 8.370 -0.135 0.098 0.505 22 Y N -0.167 120.118 120.300 -0.026 0.000 2.263 22 Y HA -0.281 4.285 4.550 0.026 0.000 0.292 22 Y C 2.333 178.256 175.900 0.038 0.000 1.130 22 Y CA 3.410 61.519 58.100 0.015 0.000 1.179 22 Y CB 0.195 38.668 38.460 0.022 0.000 0.998 22 Y HN -0.420 7.788 8.280 0.024 0.087 0.532 23 L N -2.647 118.678 121.223 0.170 0.000 2.291 23 L HA -0.314 4.103 4.340 0.128 0.000 0.214 23 L C 1.445 178.354 176.870 0.065 0.000 1.120 23 L CA 1.795 56.698 54.840 0.104 0.000 0.799 23 L CB -0.253 41.840 42.059 0.057 0.000 0.925 23 L HN 0.667 8.869 8.230 0.151 0.119 0.446 24 A N -0.638 122.208 122.820 0.043 0.000 1.872 24 A HA -0.186 4.136 4.320 0.003 0.000 0.214 24 A C 2.368 179.981 177.584 0.049 0.000 1.187 24 A CA 2.991 55.038 52.037 0.017 0.000 0.614 24 A CB -0.872 18.119 19.000 -0.016 0.000 0.826 24 A HN -0.365 7.667 8.150 0.037 0.141 0.442 25 R N -1.194 119.347 120.500 0.069 0.000 2.140 25 R HA -0.323 4.054 4.340 0.062 0.000 0.250 25 R C 0.807 177.230 176.300 0.204 0.000 1.150 25 R CA 2.683 58.845 56.100 0.103 0.000 0.966 25 R CB -0.347 30.014 30.300 0.101 0.000 0.869 25 R HN -0.302 7.997 8.270 0.049 0.000 0.445 26 F N -2.658 117.308 119.950 0.027 0.000 2.683 26 F HA 0.097 4.635 4.527 0.018 0.000 0.306 26 F C -1.466 174.344 175.800 0.017 0.000 1.102 26 F CA -1.727 56.287 58.000 0.023 0.000 1.244 26 F CB 1.019 40.038 39.000 0.032 0.000 1.029 26 F HN -0.716 7.726 8.300 0.259 0.014 0.545 27 K N 2.200 122.567 120.400 -0.055 0.000 3.689 27 K HA -0.378 3.944 4.320 -0.079 -0.050 0.276 27 K C -0.521 175.920 176.600 -0.265 0.000 0.932 27 K CA 1.159 57.354 56.287 -0.152 0.000 0.758 27 K CB -2.199 30.204 32.500 -0.162 0.000 1.500 27 K HN -0.189 7.883 8.250 0.043 0.204 0.448 28 N N -2.692 115.918 118.700 -0.150 0.000 3.474 28 N HA -0.226 4.480 4.740 -0.058 0.000 0.242 28 N C -0.833 174.663 175.510 -0.024 0.000 1.123 28 N CA 0.689 53.665 53.050 -0.124 0.000 0.853 28 N CB -0.694 37.671 38.487 -0.202 0.000 1.160 28 N HN 0.515 8.751 8.380 -0.054 0.112 0.545 29 D N 0.471 120.944 120.400 0.121 0.000 2.378 29 D HA -0.213 4.754 4.640 0.546 0.000 0.222 29 D C 1.480 177.885 176.300 0.175 0.000 0.980 29 D CA 0.862 55.045 54.000 0.305 0.000 0.907 29 D CB 0.154 41.152 40.800 0.329 0.000 0.899 29 D HN -0.567 7.861 8.370 0.096 0.000 0.527 30 R N -0.560 120.001 120.500 0.102 0.000 2.301 30 R HA -0.406 3.969 4.340 0.060 0.000 0.250 30 R C 2.175 178.506 176.300 0.052 0.000 1.102 30 R CA 3.049 59.186 56.100 0.062 0.000 0.933 30 R CB -0.903 29.418 30.300 0.034 0.000 0.955 30 R HN 0.224 8.462 8.270 0.081 0.080 0.439 31 V N -1.359 118.594 119.914 0.066 0.000 2.250 31 V HA -0.367 3.770 4.120 0.028 0.000 0.250 31 V C 2.054 178.169 176.094 0.036 0.000 1.060 31 V CA 3.596 65.926 62.300 0.049 0.000 1.030 31 V CB -0.851 31.013 31.823 0.068 0.000 0.643 31 V HN 0.111 8.347 8.190 0.082 0.003 0.445 32 K N -3.683 116.753 120.400 0.060 0.000 2.323 32 K HA 0.012 4.337 4.320 0.008 0.000 0.197 32 K C 1.859 178.462 176.600 0.007 0.000 1.043 32 K CA 1.100 57.406 56.287 0.032 0.000 0.997 32 K CB 0.267 32.791 32.500 0.041 0.000 0.807 32 K HN 0.166 8.403 8.250 0.106 0.076 0.497 33 A N 1.767 124.612 122.820 0.042 0.000 1.841 33 A HA -0.184 4.135 4.320 -0.003 0.000 0.214 33 A C 1.390 178.886 177.584 -0.146 0.000 1.195 33 A CA 3.213 55.253 52.037 0.006 0.000 0.611 33 A CB -0.499 18.587 19.000 0.144 0.000 0.835 33 A HN 0.736 8.711 8.150 0.083 0.225 0.443 34 L N -2.846 118.347 121.223 -0.050 0.000 2.187 34 L HA -0.350 3.969 4.340 -0.036 0.000 0.213 34 L C 2.047 178.869 176.870 -0.081 0.000 1.100 34 L CA 2.827 57.637 54.840 -0.051 0.000 0.765 34 L CB -0.106 41.940 42.059 -0.023 0.000 0.904 34 L HN 0.289 8.387 8.230 -0.004 0.130 0.437 35 K N -1.703 118.646 120.400 -0.086 0.000 2.021 35 K HA -0.298 3.978 4.320 -0.073 0.000 0.205 35 K C 1.884 178.428 176.600 -0.093 0.000 1.047 35 K CA 2.024 58.265 56.287 -0.076 0.000 0.943 35 K CB -0.985 31.487 32.500 -0.048 0.000 0.725 35 K HN -0.443 7.641 8.250 -0.070 0.124 0.439 36 A N 0.457 123.177 122.820 -0.167 0.000 1.997 36 A HA -0.346 3.940 4.320 -0.056 0.000 0.221 36 A C 1.497 178.995 177.584 -0.143 0.000 1.172 36 A CA 3.184 55.104 52.037 -0.195 0.000 0.645 36 A CB -0.843 17.940 19.000 -0.361 0.000 0.813 36 A HN 0.062 8.108 8.150 -0.173 0.000 0.454 37 M N -2.823 116.669 119.600 -0.180 0.000 2.193 37 M HA -0.310 4.514 4.480 0.574 0.000 0.265 37 M C 1.715 178.173 176.300 0.262 0.000 1.071 37 M CA 2.861 58.312 55.300 0.251 0.000 1.140 37 M CB -0.266 32.501 32.600 0.278 0.000 1.369 37 M HN -0.553 7.527 8.290 -0.299 0.031 0.423 38 E N 0.546 120.773 120.200 0.045 0.000 2.017 38 E HA -0.372 3.827 4.350 -0.253 0.000 0.193 38 E C 2.397 178.991 176.600 -0.009 0.000 0.997 38 E CA 3.104 59.441 56.400 -0.105 0.000 0.804 38 E CB 0.017 29.611 29.700 -0.176 0.000 0.757 38 E HN -0.525 7.723 8.360 -0.017 0.102 0.448 39 M N -2.086 117.523 119.600 0.014 0.000 2.065 39 M HA -0.328 4.173 4.480 0.035 0.000 0.259 39 M C 2.470 178.826 176.300 0.093 0.000 1.071 39 M CA 4.106 59.433 55.300 0.045 0.000 1.109 39 M CB -0.192 32.424 32.600 0.027 0.000 1.313 39 M HN 0.260 8.544 8.290 -0.010 0.000 0.408 40 T N -1.502 113.123 114.554 0.118 0.000 2.869 40 T HA -0.382 4.025 4.350 0.096 0.000 0.270 40 T C 0.581 175.319 174.700 0.064 0.000 1.082 40 T CA 3.243 65.422 62.100 0.131 0.000 1.123 40 T CB -0.453 68.560 68.868 0.242 0.000 0.856 40 T HN -0.477 7.831 8.240 0.112 0.000 0.499 41 W N -0.115 121.064 121.300 -0.201 0.000 2.443 41 W HA 0.022 4.423 4.660 -0.912 -0.289 0.296 41 W C -0.092 176.133 176.519 -0.491 0.000 1.202 41 W CA 1.170 58.184 57.345 -0.552 0.000 1.312 41 W CB -0.119 29.094 29.460 -0.411 0.000 1.120 41 W HN -0.622 7.531 8.180 0.258 0.182 0.536 42 N N -0.168 118.709 118.700 0.294 0.000 2.376 42 N HA -0.132 4.550 4.740 -0.097 0.000 0.177 42 N C 2.565 178.043 175.510 -0.054 0.000 1.024 42 N CA 2.687 55.801 53.050 0.107 0.000 0.893 42 N CB 0.476 39.099 38.487 0.227 0.000 0.980 42 N HN -0.610 7.924 8.380 0.406 0.090 0.439 43 N N -0.018 118.665 118.700 -0.029 0.000 2.520 43 N HA -0.170 4.552 4.740 -0.028 0.000 0.185 43 N C 0.065 175.523 175.510 -0.088 0.000 1.068 43 N CA 2.576 55.604 53.050 -0.037 0.000 0.911 43 N CB 0.104 38.594 38.487 0.005 0.000 0.961 43 N HN 0.422 8.785 8.380 0.020 0.030 0.446 44 M N -2.266 117.224 119.600 -0.184 0.000 2.333 44 M HA 0.077 4.474 4.480 -0.138 0.000 0.257 44 M C -1.667 174.467 176.300 -0.276 0.000 1.078 44 M CA -0.210 54.957 55.300 -0.222 0.000 1.005 44 M CB 0.872 33.300 32.600 -0.287 0.000 1.444 44 M HN -0.801 7.163 8.290 -0.240 0.182 0.496 45 E N -2.132 117.892 120.200 -0.294 0.000 4.014 45 E HA -0.582 3.617 4.350 -0.251 0.000 0.209 45 E C -0.755 175.608 176.600 -0.396 0.000 1.457 45 E CA 1.242 57.474 56.400 -0.280 0.000 2.314 45 E CB -1.594 28.000 29.700 -0.177 0.000 2.109 45 E HN -0.498 7.510 8.360 -0.268 0.192 0.486 46 K N -0.036 120.185 120.400 -0.298 0.000 2.228 46 K HA -0.409 3.698 4.320 -0.355 0.000 0.205 46 K C 1.672 178.066 176.600 -0.345 0.000 1.045 46 K CA 2.781 58.884 56.287 -0.306 0.000 0.931 46 K CB -0.378 32.007 32.500 -0.191 0.000 0.727 46 K HN 0.150 8.267 8.250 -0.221 0.000 0.458 47 K N -2.054 118.163 120.400 -0.304 0.000 1.987 47 K HA -0.376 3.838 4.320 -0.178 0.000 0.216 47 K C 2.738 179.109 176.600 -0.381 0.000 1.051 47 K CA 3.318 59.452 56.287 -0.256 0.000 0.942 47 K CB -0.190 32.199 32.500 -0.185 0.000 0.722 47 K HN -0.612 7.434 8.250 -0.269 0.043 0.444 48 E N -1.665 118.137 120.200 -0.664 0.000 2.012 48 E HA -0.255 3.661 4.350 -0.723 0.000 0.192 48 E C 1.963 177.367 176.600 -1.993 0.000 0.977 48 E CA 2.739 58.339 56.400 -1.333 0.000 0.832 48 E CB -0.078 28.643 29.700 -1.632 0.000 0.790 48 E HN -0.656 7.335 8.360 -0.614 0.000 0.466 49 K N -0.831 118.315 120.400 -2.090 0.000 2.007 49 K HA -0.429 2.169 4.320 -2.869 0.000 0.231 49 K C 2.505 178.525 176.600 -0.967 0.000 1.044 49 K CA 3.245 58.334 56.287 -1.996 0.000 0.996 49 K CB -0.594 30.898 32.500 -1.680 0.000 0.738 49 K HN -0.491 6.589 8.250 -1.950 0.000 0.447 50 L N -1.303 119.548 121.223 -0.619 0.000 1.956 50 L HA -0.313 3.893 4.340 -0.223 0.000 0.216 50 L C 2.289 179.063 176.870 -0.159 0.000 1.073 50 L CA 3.054 57.718 54.840 -0.294 0.000 0.762 50 L CB -0.630 41.295 42.059 -0.223 0.000 0.889 50 L HN -0.677 7.159 8.230 -0.657 0.000 0.433 51 M N -3.680 115.830 119.600 -0.149 0.000 2.267 51 M HA -0.389 4.108 4.480 0.028 0.000 0.263 51 M C 2.737 179.165 176.300 0.213 0.000 1.063 51 M CA 3.091 58.410 55.300 0.032 0.000 1.090 51 M CB -0.926 31.709 32.600 0.059 0.000 1.392 51 M HN -0.845 7.294 8.290 -0.251 0.000 0.422 52 W N -2.140 119.088 121.300 -0.120 0.000 2.402 52 W HA -0.162 4.539 4.660 0.069 0.000 0.286 52 W C 1.911 178.453 176.519 0.038 0.000 1.221 52 W CA 1.983 59.316 57.345 -0.019 0.000 1.257 52 W CB -1.951 27.453 29.460 -0.094 0.000 1.120 52 W HN 0.613 8.648 8.180 -0.021 0.133 0.551 53 I N 0.005 120.703 120.570 0.214 0.000 2.069 53 I HA -0.738 3.547 4.170 0.200 0.005 0.237 53 I C 1.960 178.162 176.117 0.142 0.000 1.053 53 I CA 4.297 65.692 61.300 0.159 0.000 1.311 53 I CB -0.615 37.431 38.000 0.078 0.000 1.030 53 I HN -0.165 7.973 8.210 0.112 0.140 0.398 54 K N -1.440 119.026 120.400 0.110 0.000 2.152 54 K HA -0.498 3.872 4.320 0.084 0.000 0.206 54 K C 2.438 179.101 176.600 0.105 0.000 1.048 54 K CA 3.660 60.002 56.287 0.093 0.000 0.933 54 K CB -0.465 32.078 32.500 0.070 0.000 0.721 54 K HN -0.422 7.883 8.250 0.092 0.000 0.447 55 K N -1.131 119.349 120.400 0.133 0.000 2.009 55 K HA -0.333 4.043 4.320 0.094 0.000 0.210 55 K C 2.161 178.825 176.600 0.106 0.000 1.049 55 K CA 3.423 59.780 56.287 0.116 0.000 0.929 55 K CB -0.106 32.474 32.500 0.133 0.000 0.714 55 K HN -0.642 7.583 8.250 0.165 0.124 0.440 56 A N -3.428 119.471 122.820 0.131 0.000 2.132 56 A HA -0.025 4.355 4.320 0.100 0.000 0.213 56 A C 1.530 179.188 177.584 0.123 0.000 1.154 56 A CA 2.000 54.109 52.037 0.120 0.000 0.753 56 A CB -0.300 18.781 19.000 0.135 0.000 0.826 56 A HN -0.506 7.742 8.150 0.163 0.000 0.469 57 A N -0.617 122.276 122.820 0.122 0.000 1.970 57 A HA -0.207 4.193 4.320 0.133 0.000 0.216 57 A C 1.318 178.961 177.584 0.098 0.000 1.170 57 A CA 2.600 54.706 52.037 0.115 0.000 0.645 57 A CB -0.389 18.672 19.000 0.101 0.000 0.816 57 A HN 0.645 8.629 8.150 0.125 0.241 0.447 58 E N -2.889 117.362 120.200 0.085 0.000 2.152 58 E HA -0.247 4.137 4.350 0.057 0.000 0.192 58 E C 1.456 178.097 176.600 0.068 0.000 0.983 58 E CA 2.292 58.732 56.400 0.066 0.000 0.818 58 E CB 0.113 29.847 29.700 0.058 0.000 0.758 58 E HN 0.297 8.568 8.360 0.090 0.142 0.467 59 D N -1.481 118.969 120.400 0.083 0.000 2.194 59 D HA -0.036 4.645 4.640 0.069 0.000 0.204 59 D C 2.185 178.561 176.300 0.127 0.000 0.964 59 D CA 2.753 56.805 54.000 0.086 0.000 0.846 59 D CB 0.515 41.363 40.800 0.079 0.000 0.962 59 D HN -0.669 7.693 8.370 0.090 0.062 0.490 60 Q N 0.002 119.901 119.800 0.166 0.000 2.297 60 Q HA -0.354 4.234 4.340 0.414 0.000 0.208 60 Q C 1.528 177.654 176.000 0.209 0.000 0.981 60 Q CA 3.343 59.332 55.803 0.310 0.000 0.876 60 Q CB -0.145 28.773 28.738 0.299 0.000 0.921 60 Q HN 0.317 8.449 8.270 0.141 0.223 0.446 61 K N -1.168 119.280 120.400 0.080 0.000 2.147 61 K HA -0.272 4.008 4.320 -0.067 0.000 0.205 61 K C 2.322 178.904 176.600 -0.031 0.000 1.049 61 K CA 2.996 59.276 56.287 -0.011 0.000 0.936 61 K CB -0.520 31.984 32.500 0.006 0.000 0.722 61 K HN -0.532 7.622 8.250 0.089 0.150 0.446 62 R N -2.076 118.446 120.500 0.037 0.000 2.115 62 R HA -0.303 4.045 4.340 0.013 0.000 0.230 62 R C 1.487 177.822 176.300 0.059 0.000 1.111 62 R CA 2.812 58.937 56.100 0.041 0.000 0.976 62 R CB 0.140 30.479 30.300 0.064 0.000 0.870 62 R HN -0.035 8.126 8.270 0.072 0.152 0.445 63 Y N -2.606 117.704 120.300 0.017 0.000 2.243 63 Y HA -0.106 4.452 4.550 0.014 0.000 0.293 63 Y C 1.708 177.617 175.900 0.015 0.000 1.124 63 Y CA 0.995 59.105 58.100 0.017 0.000 1.159 63 Y CB -0.125 38.347 38.460 0.020 0.000 1.008 63 Y HN -0.889 7.400 8.280 0.228 0.128 0.527 64 E N 1.679 121.323 120.200 -0.926 0.000 2.114 64 E HA -0.541 3.104 4.350 -1.175 0.000 0.199 64 E C 1.599 178.005 176.600 -0.323 0.000 1.008 64 E CA 4.237 60.150 56.400 -0.811 0.000 0.810 64 E CB -0.295 29.090 29.700 -0.524 0.000 0.739 64 E HN -0.038 7.883 8.360 -0.732 0.000 0.456 65 R N -2.226 118.164 120.500 -0.184 0.000 2.241 65 R HA -0.296 3.993 4.340 -0.085 0.000 0.224 65 R C 2.181 178.451 176.300 -0.049 0.000 1.101 65 R CA 2.458 58.506 56.100 -0.087 0.000 0.995 65 R CB -0.510 29.760 30.300 -0.049 0.000 0.870 65 R HN -0.686 7.467 8.270 -0.178 0.010 0.463 66 E N -0.809 119.371 120.200 -0.033 0.000 1.998 66 E HA -0.261 4.197 4.350 0.023 -0.094 0.195 66 E C 2.500 179.111 176.600 0.019 0.000 0.994 66 E CA 2.608 59.023 56.400 0.025 0.000 0.835 66 E CB -0.509 29.251 29.700 0.101 0.000 0.786 66 E HN 0.192 8.302 8.360 -0.065 0.211 0.467 67 L N -1.778 119.465 121.223 0.033 0.000 2.051 67 L HA -0.342 4.024 4.340 0.043 0.000 0.214 67 L C 2.295 179.164 176.870 -0.002 0.000 1.076 67 L CA 3.172 58.030 54.840 0.031 0.000 0.758 67 L CB -1.530 40.562 42.059 0.055 0.000 0.890 67 L HN -0.598 7.668 8.230 0.061 0.000 0.433 68 S N -0.542 115.136 115.700 -0.036 0.000 2.414 68 S HA -0.544 3.902 4.470 -0.039 0.000 0.241 68 S C 2.203 176.792 174.600 -0.018 0.000 1.079 68 S CA 3.450 61.627 58.200 -0.039 0.000 1.087 68 S CB -0.495 62.670 63.200 -0.058 0.000 0.927 68 S HN -0.150 8.115 8.310 -0.067 0.004 0.456 69 E N 1.021 121.214 120.200 -0.010 0.000 2.114 69 E HA -0.339 4.007 4.350 -0.006 0.000 0.199 69 E C 2.216 178.816 176.600 -0.000 0.000 1.008 69 E CA 2.791 59.189 56.400 -0.003 0.000 0.810 69 E CB -0.178 29.523 29.700 0.003 0.000 0.739 69 E HN -0.282 7.945 8.360 -0.010 0.127 0.456 70 M N -3.302 116.299 119.600 0.003 0.000 2.476 70 M HA -0.135 4.348 4.480 0.004 0.000 0.262 70 M C 0.236 176.537 176.300 0.002 0.000 1.111 70 M CA 1.538 56.840 55.300 0.005 0.000 1.127 70 M CB 0.794 33.401 32.600 0.010 0.000 1.376 70 M HN 0.065 8.240 8.290 0.005 0.118 0.465 71 R N -1.666 118.833 120.500 -0.002 0.000 2.978 71 R HA 0.069 4.409 4.340 -0.001 0.000 0.298 71 R C -0.952 175.344 176.300 -0.008 0.000 1.296 71 R CA -0.923 55.174 56.100 -0.005 0.000 1.181 71 R CB -0.634 29.660 30.300 -0.009 0.000 1.348 71 R HN -0.677 7.421 8.270 -0.005 0.169 0.585 72 A N -0.163 122.654 122.820 -0.006 0.000 3.297 72 A HA 0.571 4.887 4.320 -0.008 0.000 0.304 72 A C -1.722 175.860 177.584 -0.004 0.000 0.963 72 A CA -1.943 50.090 52.037 -0.006 0.000 0.935 72 A CB -0.265 18.730 19.000 -0.008 0.000 1.093 72 A HN -0.398 7.647 8.150 -0.003 0.103 0.480 73 P HA -0.067 4.352 4.420 -0.000 0.000 0.215 73 P C -1.248 176.051 177.300 -0.002 0.000 1.157 73 P CA 2.438 65.537 63.100 -0.001 0.000 0.874 73 P CB -1.161 30.539 31.700 -0.001 0.000 0.790 74 P HA 0.112 4.531 4.420 -0.002 0.000 0.249 74 P C -1.713 175.586 177.300 -0.003 0.000 1.583 74 P CA -1.049 62.050 63.100 -0.002 0.000 0.988 74 P CB -0.978 30.720 31.700 -0.003 0.000 1.530 75 A N -1.976 120.842 122.820 -0.003 0.000 2.592 75 A HA 0.276 4.594 4.320 -0.004 0.000 0.290 75 A C -1.034 176.548 177.584 -0.003 0.000 0.998 75 A CA 0.158 52.193 52.037 -0.004 0.000 0.983 75 A CB 0.909 19.906 19.000 -0.006 0.000 1.240 75 A HN -0.363 7.583 8.150 -0.003 0.202 0.535 76 A N -2.230 120.589 122.820 -0.002 0.000 2.602 76 A HA 0.524 4.844 4.320 -0.001 0.000 0.238 76 A C -1.373 176.210 177.584 -0.000 0.000 0.863 76 A CA 0.284 52.320 52.037 -0.001 0.000 1.148 76 A CB 0.771 19.770 19.000 -0.001 0.000 1.227 76 A HN -0.461 7.688 8.150 -0.002 0.000 0.460 77 T N -5.950 108.604 114.554 -0.001 0.000 3.676 77 T HA -0.074 4.276 4.350 -0.000 0.000 0.305 77 T C 0.479 175.179 174.700 -0.001 0.000 0.871 77 T CA 0.920 63.019 62.100 -0.000 0.000 1.057 77 T CB 0.397 69.265 68.868 -0.000 0.000 1.136 77 T HN -0.363 7.876 8.240 -0.001 0.000 0.560 78 N N 1.819 120.518 118.700 -0.001 0.000 2.368 78 N HA -0.008 4.732 4.740 -0.001 0.000 0.178 78 N C 0.696 176.205 175.510 -0.001 0.000 1.021 78 N CA 2.708 55.758 53.050 -0.001 0.000 0.875 78 N CB 0.362 38.848 38.487 -0.001 0.000 1.020 78 N HN 0.267 8.647 8.380 -0.001 0.000 0.433 79 S N -1.719 113.980 115.700 -0.002 0.000 2.446 79 S HA -0.117 4.352 4.470 -0.002 0.000 0.225 79 S C 0.183 174.782 174.600 -0.002 0.000 1.016 79 S CA 1.877 60.076 58.200 -0.002 0.000 0.943 79 S CB 0.173 63.372 63.200 -0.003 0.000 0.786 79 S HN 0.195 8.504 8.310 -0.002 0.000 0.508 80 S N -0.487 115.212 115.700 -0.001 0.000 2.458 80 S HA -0.077 4.392 4.470 -0.001 0.000 0.223 80 S C -1.271 173.328 174.600 -0.001 0.000 1.019 80 S CA 0.954 59.154 58.200 -0.001 0.000 0.937 80 S CB 0.470 63.670 63.200 -0.001 0.000 0.788 80 S HN -0.151 8.158 8.310 -0.001 0.000 0.511 81 K N -2.278 118.121 120.400 -0.001 0.000 5.423 81 K HA -0.447 4.001 4.320 -0.000 -0.128 0.410 81 K C -0.389 176.211 176.600 -0.000 0.000 0.929 81 K CA 0.699 56.986 56.287 -0.000 0.000 1.129 81 K CB -3.077 29.423 32.500 -0.000 0.000 1.934 81 K HN -0.107 8.142 8.250 -0.001 0.000 0.348 82 K N 3.185 123.585 120.400 -0.000 0.000 2.146 82 K HA -0.175 4.145 4.320 0.000 0.000 0.220 82 K C -1.152 175.448 176.600 0.000 0.000 1.227 82 K CA 0.421 56.708 56.287 0.000 0.000 1.185 82 K CB -1.253 31.247 32.500 0.000 0.000 1.333 82 K HN 0.370 8.620 8.250 -0.000 0.000 0.242 83 L N 2.407 123.630 121.223 0.000 0.000 2.592 83 L HA 0.090 4.430 4.340 0.000 0.000 0.258 83 L C -2.525 174.345 176.870 0.000 0.000 0.926 83 L CA 0.087 54.927 54.840 0.000 0.000 0.885 83 L CB 3.210 45.269 42.059 0.000 0.000 1.380 83 L HN -0.125 8.057 8.230 -0.000 0.048 0.415 84 E N 0.000 120.200 120.200 0.000 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.400 56.400 0.000 0.000 0.976 84 E CB 0.000 29.700 29.700 0.000 0.000 0.812 84 E HN 0.000 8.360 8.360 0.000 0.000 0.440