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 2kvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGDPMTFYN FIMGFQNDNT PFGILAEHVS EDKAFPRLEE RHQVIRAYVM DATA SEQUENCE SNYTDHQLIE TTNRAISLYM ANLEHHHHHH 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 A N 2.790 125.571 122.820 -0.064 0.000 2.362 2 A HA 0.298 4.511 4.320 -0.178 0.000 0.276 2 A C 0.059 177.589 177.584 -0.090 0.000 1.153 2 A CA -0.099 51.859 52.037 -0.130 0.000 0.813 2 A CB 0.370 19.264 19.000 -0.176 0.000 1.081 2 A HN 0.276 8.402 8.150 -0.039 0.000 0.507 3 G N 2.098 110.841 108.800 -0.094 0.000 3.678 3 G HA2 0.125 4.061 3.960 -0.039 0.000 0.344 3 G HA3 0.125 4.059 3.960 -0.043 0.000 0.344 3 G C -1.150 173.718 174.900 -0.053 0.000 1.450 3 G CA -0.251 44.815 45.100 -0.055 0.000 1.078 3 G HN 0.217 8.433 8.290 -0.123 0.000 0.474 4 D N 2.657 123.027 120.400 -0.050 0.000 2.473 4 D HA 0.362 4.983 4.640 -0.033 0.000 0.226 4 D C -0.901 175.404 176.300 0.009 0.000 1.089 4 D CA -2.344 51.636 54.000 -0.034 0.000 0.883 4 D CB 0.400 41.161 40.800 -0.064 0.000 1.029 4 D HN -0.165 8.176 8.370 -0.049 0.000 0.517 5 P HA -0.010 4.446 4.420 0.060 0.000 0.230 5 P C -0.654 176.706 177.300 0.099 0.000 1.168 5 P CA 0.165 63.305 63.100 0.067 0.000 0.793 5 P CB 0.796 32.544 31.700 0.079 0.000 0.851 6 M N -5.129 114.533 119.600 0.103 0.000 2.503 6 M HA -0.375 4.201 4.480 0.160 0.000 0.199 6 M C 0.532 176.959 176.300 0.212 0.000 0.466 6 M CA 0.184 55.581 55.300 0.161 0.000 0.510 6 M CB -1.320 31.372 32.600 0.154 0.000 1.858 6 M HN -0.123 8.177 8.290 0.076 0.036 0.799 7 T N -3.632 111.027 114.554 0.174 0.000 2.607 7 T HA -0.388 4.075 4.350 0.189 0.000 0.267 7 T C 1.383 176.133 174.700 0.084 0.000 1.049 7 T CA 3.103 65.296 62.100 0.155 0.000 1.162 7 T CB 0.003 68.956 68.868 0.142 0.000 0.863 7 T HN -0.410 7.897 8.240 0.155 0.026 0.424 8 F N 0.960 120.833 119.950 -0.130 0.000 2.120 8 F HA -0.412 3.842 4.527 -0.454 0.000 0.300 8 F C 1.019 176.878 175.800 0.098 0.000 1.095 8 F CA 3.654 61.554 58.000 -0.167 0.000 1.249 8 F CB -0.061 38.869 39.000 -0.117 0.000 0.995 8 F HN 0.037 8.444 8.300 0.178 0.000 0.480 9 Y N -2.051 118.337 120.300 0.146 0.000 2.242 9 Y HA -0.444 4.139 4.550 0.056 0.000 0.291 9 Y C 1.228 177.158 175.900 0.050 0.000 1.137 9 Y CA 3.137 61.293 58.100 0.094 0.000 1.181 9 Y CB -0.070 38.477 38.460 0.144 0.000 0.989 9 Y HN -0.486 8.060 8.280 0.460 0.010 0.527 10 N N -1.011 117.778 118.700 0.148 0.000 2.166 10 N HA -0.388 4.378 4.740 0.044 0.000 0.186 10 N C 1.203 176.750 175.510 0.061 0.000 1.019 10 N CA 2.774 55.879 53.050 0.092 0.000 0.856 10 N CB -0.194 38.389 38.487 0.160 0.000 0.993 10 N HN -0.060 8.381 8.380 0.237 0.082 0.426 11 F N -2.168 117.748 119.950 -0.057 0.000 2.146 11 F HA -0.225 4.346 4.527 0.073 0.000 0.298 11 F C 0.890 176.661 175.800 -0.049 0.000 1.096 11 F CA 2.592 60.581 58.000 -0.019 0.000 1.275 11 F CB 0.531 39.523 39.000 -0.013 0.000 1.008 11 F HN -0.629 7.671 8.300 0.177 0.106 0.480 12 I N -2.514 117.944 120.570 -0.188 0.000 2.761 12 I HA -0.151 3.891 4.170 -0.213 0.000 0.261 12 I C -0.452 175.613 176.117 -0.086 0.000 1.198 12 I CA -0.707 60.473 61.300 -0.200 0.000 1.482 12 I CB 1.030 38.851 38.000 -0.297 0.000 1.100 12 I HN -0.724 7.372 8.210 -0.190 0.000 0.445 13 M N -0.077 119.366 119.600 -0.262 0.000 2.249 13 M HA -0.322 4.109 4.480 -0.263 -0.109 0.340 13 M C -0.074 176.112 176.300 -0.191 0.000 1.166 13 M CA 2.453 57.601 55.300 -0.252 0.000 1.115 13 M CB 0.367 32.802 32.600 -0.275 0.000 1.606 13 M HN -0.463 7.615 8.290 -0.311 0.025 0.448 14 G N 2.963 111.647 108.800 -0.194 0.000 2.397 14 G HA2 -0.286 3.530 3.960 -0.240 0.000 0.211 14 G HA3 -0.286 3.411 3.960 -0.437 0.000 0.211 14 G C 0.416 175.101 174.900 -0.359 0.000 1.077 14 G CA 0.316 45.230 45.100 -0.311 0.000 0.649 14 G HN 0.382 8.582 8.290 -0.150 0.000 0.511 15 F N 1.880 121.722 119.950 -0.179 0.000 2.259 15 F HA -0.076 4.388 4.527 -0.105 0.000 0.298 15 F C 0.398 176.163 175.800 -0.058 0.000 1.088 15 F CA 1.721 59.653 58.000 -0.114 0.000 1.358 15 F CB 0.707 39.647 39.000 -0.100 0.000 1.040 15 F HN -0.826 7.368 8.300 -0.052 0.075 0.505 16 Q N -1.806 118.049 119.800 0.092 0.000 2.513 16 Q HA -0.120 4.266 4.340 0.078 0.000 0.227 16 Q C -1.152 174.856 176.000 0.013 0.000 1.257 16 Q CA 0.679 56.511 55.803 0.048 0.000 0.915 16 Q CB -1.667 27.082 28.738 0.018 0.000 1.507 16 Q HN -0.335 7.976 8.270 0.068 0.000 0.543 17 N N 3.558 122.269 118.700 0.019 0.000 2.439 17 N HA 0.010 4.754 4.740 0.006 0.000 0.318 17 N C -1.136 174.379 175.510 0.009 0.000 0.676 17 N CA 0.959 54.010 53.050 0.000 0.000 0.624 17 N CB 1.893 40.361 38.487 -0.032 0.000 2.376 17 N HN -0.111 8.268 8.380 0.042 0.025 1.245 18 D N 0.429 120.837 120.400 0.013 0.000 2.268 18 D HA 0.191 4.841 4.640 0.017 0.000 0.249 18 D C -0.977 175.353 176.300 0.050 0.000 1.008 18 D CA -1.372 52.642 54.000 0.024 0.000 0.939 18 D CB 1.410 42.218 40.800 0.013 0.000 1.170 18 D HN -0.234 8.141 8.370 0.008 0.000 0.468 19 N N 1.766 120.494 118.700 0.045 0.000 2.454 19 N HA -0.059 4.712 4.740 0.052 0.000 0.285 19 N C -0.841 174.713 175.510 0.073 0.000 1.233 19 N CA 0.662 53.743 53.050 0.052 0.000 1.036 19 N CB -0.431 38.079 38.487 0.037 0.000 1.423 19 N HN 0.130 8.531 8.380 0.034 0.000 0.495 20 T N 0.590 115.206 114.554 0.104 0.000 2.876 20 T HA 0.575 5.006 4.350 0.134 0.000 0.289 20 T C -1.339 173.418 174.700 0.096 0.000 1.014 20 T CA -3.190 59.003 62.100 0.156 0.000 0.986 20 T CB 1.765 70.814 68.868 0.302 0.000 1.021 20 T HN -0.251 8.050 8.240 0.102 0.000 0.458 21 P HA -0.188 4.159 4.420 -0.123 0.000 0.216 21 P C 1.080 178.226 177.300 -0.257 0.000 1.150 21 P CA 2.114 65.099 63.100 -0.191 0.000 0.843 21 P CB 0.040 31.519 31.700 -0.367 0.000 0.787 22 F N -4.482 115.419 119.950 -0.082 0.000 2.146 22 F HA -0.082 4.319 4.527 -0.211 0.000 0.298 22 F C 2.456 178.193 175.800 -0.105 0.000 1.096 22 F CA 2.673 60.552 58.000 -0.201 0.000 1.275 22 F CB -0.642 38.045 39.000 -0.521 0.000 1.008 22 F HN -0.303 7.978 8.300 -0.010 0.014 0.480 23 G N -0.587 108.335 108.800 0.204 0.000 2.422 23 G HA2 -0.351 3.704 3.960 0.158 0.000 0.218 23 G HA3 -0.351 3.806 3.960 0.156 -0.103 0.218 23 G C 0.964 175.913 174.900 0.082 0.000 1.146 23 G CA 1.967 47.157 45.100 0.149 0.000 0.769 23 G HN -0.077 8.297 8.290 0.278 0.084 0.547 24 I N 1.493 122.093 120.570 0.050 0.000 2.264 24 I HA -0.474 3.735 4.170 0.065 0.000 0.248 24 I C 1.510 177.646 176.117 0.032 0.000 1.111 24 I CA 3.563 64.887 61.300 0.040 0.000 1.382 24 I CB -0.280 37.725 38.000 0.008 0.000 1.060 24 I HN 0.012 8.248 8.210 0.043 0.000 0.418 25 L N 0.865 122.069 121.223 -0.031 0.000 1.976 25 L HA -0.417 3.798 4.340 -0.209 0.000 0.209 25 L C 1.493 178.401 176.870 0.062 0.000 1.071 25 L CA 3.494 58.291 54.840 -0.073 0.000 0.746 25 L CB -1.171 40.842 42.059 -0.077 0.000 0.890 25 L HN -0.811 7.297 8.230 -0.042 0.097 0.432 26 A N -1.953 120.920 122.820 0.087 0.000 1.908 26 A HA -0.420 4.044 4.320 0.240 0.000 0.218 26 A C 2.106 179.821 177.584 0.219 0.000 1.181 26 A CA 3.361 55.488 52.037 0.150 0.000 0.627 26 A CB -1.078 17.923 19.000 0.002 0.000 0.818 26 A HN -0.482 7.697 8.150 0.048 0.000 0.445 27 E N -0.949 119.343 120.200 0.153 0.000 2.051 27 E HA -0.391 4.048 4.350 0.150 0.000 0.192 27 E C 2.047 178.748 176.600 0.169 0.000 0.991 27 E CA 3.047 59.533 56.400 0.144 0.000 0.799 27 E CB -0.203 29.555 29.700 0.097 0.000 0.748 27 E HN 0.070 8.499 8.360 0.115 0.000 0.449 28 H N -0.308 118.820 119.070 0.097 0.000 2.395 28 H HA -0.190 4.442 4.556 0.127 0.000 0.299 28 H C 2.674 178.112 175.328 0.182 0.000 1.070 28 H CA 2.849 58.977 56.048 0.132 0.000 1.356 28 H CB 0.674 30.516 29.762 0.132 0.000 1.401 28 H HN -0.184 8.236 8.280 0.233 0.000 0.524 29 V N -4.103 116.025 119.914 0.356 0.000 2.719 29 V HA -0.188 4.144 4.120 0.353 0.000 0.252 29 V C 1.518 177.749 176.094 0.229 0.000 1.065 29 V CA 2.742 65.230 62.300 0.314 0.000 1.086 29 V CB 0.091 32.098 31.823 0.306 0.000 0.700 29 V HN 0.030 8.398 8.190 0.295 0.000 0.467 30 S N -0.737 115.107 115.700 0.240 0.000 2.474 30 S HA -0.290 4.218 4.470 0.063 0.000 0.235 30 S C 0.884 175.543 174.600 0.098 0.000 0.997 30 S CA 2.591 60.886 58.200 0.159 0.000 0.949 30 S CB -0.015 63.336 63.200 0.252 0.000 0.766 30 S HN -0.066 8.415 8.310 0.285 0.000 0.517 31 E N -0.279 119.984 120.200 0.105 0.000 2.110 31 E HA -0.258 4.111 4.350 0.032 0.000 0.193 31 E C -0.184 176.450 176.600 0.057 0.000 0.988 31 E CA 1.716 58.148 56.400 0.054 0.000 0.804 31 E CB 0.334 30.035 29.700 0.003 0.000 0.745 31 E HN -0.649 7.640 8.360 0.147 0.159 0.458 32 D N -1.862 118.590 120.400 0.087 0.000 2.371 32 D HA -0.077 4.595 4.640 0.053 0.000 0.242 32 D C 0.545 176.871 176.300 0.044 0.000 1.218 32 D CA -0.119 53.921 54.000 0.066 0.000 0.945 32 D CB 1.207 42.058 40.800 0.085 0.000 1.137 32 D HN -0.715 7.608 8.370 0.126 0.123 0.464 33 K N -0.369 120.056 120.400 0.042 0.000 2.283 33 K HA -0.173 4.170 4.320 0.038 0.000 0.202 33 K C 0.059 176.702 176.600 0.072 0.000 1.048 33 K CA 0.560 56.878 56.287 0.053 0.000 0.948 33 K CB -0.254 32.278 32.500 0.054 0.000 0.742 33 K HN 0.273 8.546 8.250 0.039 0.000 0.458 34 A N -2.301 120.553 122.820 0.057 0.000 2.861 34 A HA -0.315 4.016 4.320 0.017 0.000 0.261 34 A C -0.323 177.293 177.584 0.053 0.000 1.351 34 A CA 1.067 53.117 52.037 0.022 0.000 0.904 34 A CB -1.940 17.023 19.000 -0.062 0.000 1.076 34 A HN -0.358 8.119 8.150 0.056 -0.294 0.729 35 F N 0.845 120.774 119.950 -0.034 0.000 2.467 35 F HA 0.141 4.653 4.527 -0.026 0.000 0.362 35 F C -1.784 173.999 175.800 -0.027 0.000 1.090 35 F CA -2.170 55.813 58.000 -0.028 0.000 1.202 35 F CB 1.297 40.282 39.000 -0.026 0.000 1.113 35 F HN -0.413 7.972 8.300 0.233 0.055 0.541 36 P HA -0.084 4.251 4.420 -0.141 0.000 0.264 36 P C -1.730 175.509 177.300 -0.103 0.000 1.183 36 P CA 0.593 63.534 63.100 -0.265 0.000 0.763 36 P CB 0.304 31.789 31.700 -0.359 0.000 0.807 37 R N 4.557 125.041 120.500 -0.026 0.000 2.502 37 R HA 0.055 4.437 4.340 0.070 0.000 0.174 37 R C -1.283 175.022 176.300 0.007 0.000 1.201 37 R CA 0.437 56.551 56.100 0.023 0.000 1.151 37 R CB 1.403 31.709 30.300 0.010 0.000 1.202 37 R HN 0.433 9.173 8.270 -0.040 -0.494 0.509 38 L N -0.754 120.473 121.223 0.006 0.000 2.338 38 L HA 0.166 4.507 4.340 0.002 0.000 0.264 38 L C -1.347 175.543 176.870 0.032 0.000 1.502 38 L CA 0.239 55.090 54.840 0.017 0.000 0.751 38 L CB -0.290 41.788 42.059 0.032 0.000 0.926 38 L HN -0.174 8.057 8.230 0.003 0.000 0.528 39 E N 1.425 121.629 120.200 0.008 0.000 2.011 39 E HA -0.125 4.253 4.350 0.048 0.000 0.191 39 E C 1.068 177.651 176.600 -0.029 0.000 0.979 39 E CA 1.157 57.561 56.400 0.006 0.000 0.822 39 E CB 0.376 30.068 29.700 -0.013 0.000 0.782 39 E HN 0.235 8.588 8.360 -0.011 0.000 0.459 40 E N -4.333 115.834 120.200 -0.056 0.000 4.312 40 E HA -0.330 3.975 4.350 -0.074 0.000 0.192 40 E C 0.296 176.800 176.600 -0.159 0.000 1.286 40 E CA 2.256 58.607 56.400 -0.081 0.000 2.287 40 E CB -1.455 28.213 29.700 -0.053 0.000 1.864 40 E HN 0.186 8.517 8.360 -0.048 0.000 0.348 41 R N -0.638 119.764 120.500 -0.163 0.000 2.843 41 R HA 0.243 4.362 4.340 -0.370 0.000 0.232 41 R C 0.768 176.901 176.300 -0.279 0.000 1.305 41 R CA -2.211 53.737 56.100 -0.253 0.000 1.096 41 R CB 0.594 30.815 30.300 -0.131 0.000 1.455 41 R HN 0.036 8.196 8.270 -0.102 0.049 0.520 42 H N -0.944 118.104 119.070 -0.037 0.000 2.604 42 H HA 0.118 4.620 4.556 -0.090 0.000 0.273 42 H C 1.445 176.727 175.328 -0.078 0.000 0.971 42 H CA 1.903 57.911 56.048 -0.066 0.000 1.249 42 H CB 1.325 31.060 29.762 -0.046 0.000 1.449 42 H HN 0.384 8.571 8.280 -0.155 0.000 0.512 43 Q N 0.594 120.415 119.800 0.035 0.000 2.124 43 Q HA -0.291 4.047 4.340 -0.004 0.000 0.202 43 Q C 1.650 177.597 176.000 -0.087 0.000 0.977 43 Q CA 3.416 59.207 55.803 -0.020 0.000 0.850 43 Q CB -0.608 28.113 28.738 -0.027 0.000 0.901 43 Q HN 0.110 8.395 8.270 0.025 0.000 0.429 44 V N -4.443 115.403 119.914 -0.112 0.000 2.332 44 V HA -0.375 3.542 4.120 -0.338 0.000 0.248 44 V C 1.644 177.592 176.094 -0.244 0.000 1.055 44 V CA 3.237 65.397 62.300 -0.234 0.000 1.038 44 V CB -0.666 31.076 31.823 -0.134 0.000 0.651 44 V HN -0.028 8.115 8.190 -0.080 0.000 0.450 45 I N -0.372 120.176 120.570 -0.036 0.000 2.226 45 I HA -0.501 3.811 4.170 0.237 0.000 0.245 45 I C 1.754 177.863 176.117 -0.013 0.000 1.100 45 I CA 3.455 64.778 61.300 0.039 0.000 1.374 45 I CB -0.670 37.288 38.000 -0.071 0.000 1.057 45 I HN -0.650 7.544 8.210 -0.026 0.000 0.413 46 R N 0.075 120.541 120.500 -0.057 0.000 2.094 46 R HA -0.544 3.786 4.340 -0.017 0.000 0.239 46 R C 2.093 178.369 176.300 -0.039 0.000 1.137 46 R CA 3.903 59.981 56.100 -0.035 0.000 0.943 46 R CB -0.164 30.119 30.300 -0.028 0.000 0.850 46 R HN -0.341 7.819 8.270 -0.059 0.075 0.433 47 A N -1.760 120.984 122.820 -0.125 0.000 1.883 47 A HA -0.290 3.974 4.320 -0.093 0.000 0.217 47 A C 2.226 179.749 177.584 -0.101 0.000 1.186 47 A CA 3.019 54.957 52.037 -0.165 0.000 0.624 47 A CB -0.633 18.183 19.000 -0.306 0.000 0.822 47 A HN -0.174 7.878 8.150 -0.162 0.000 0.444 48 Y N -2.318 117.977 120.300 -0.009 0.000 2.089 48 Y HA -0.390 4.147 4.550 -0.022 0.000 0.282 48 Y C 2.434 178.334 175.900 0.000 0.000 1.139 48 Y CA 2.475 60.567 58.100 -0.013 0.000 1.123 48 Y CB -0.647 37.804 38.460 -0.015 0.000 0.980 48 Y HN -0.447 7.660 8.280 -0.287 0.000 0.493 49 V N -2.846 117.196 119.914 0.214 0.000 2.407 49 V HA -0.501 3.796 4.120 0.296 0.000 0.248 49 V C 1.961 178.190 176.094 0.226 0.000 1.055 49 V CA 3.649 66.111 62.300 0.269 0.000 1.049 49 V CB -1.034 30.948 31.823 0.266 0.000 0.662 49 V HN 0.016 8.325 8.190 0.198 0.000 0.455 50 M N -2.295 117.380 119.600 0.126 0.000 2.394 50 M HA -0.189 4.361 4.480 0.117 0.000 0.264 50 M C 2.027 178.360 176.300 0.055 0.000 1.073 50 M CA 3.488 58.841 55.300 0.089 0.000 1.111 50 M CB -0.465 32.166 32.600 0.052 0.000 1.401 50 M HN -0.100 8.248 8.290 0.097 0.000 0.448 51 S N -1.643 114.081 115.700 0.040 0.000 2.425 51 S HA -0.110 4.367 4.470 0.010 0.000 0.225 51 S C 1.227 175.809 174.600 -0.031 0.000 1.024 51 S CA 2.208 60.416 58.200 0.013 0.000 0.951 51 S CB 0.200 63.420 63.200 0.032 0.000 0.796 51 S HN -0.399 7.807 8.310 0.058 0.138 0.498 52 N N 0.226 118.871 118.700 -0.091 0.000 2.258 52 N HA -0.066 4.562 4.740 -0.187 0.000 0.183 52 N C 0.465 175.793 175.510 -0.304 0.000 1.029 52 N CA 2.126 55.019 53.050 -0.262 0.000 0.857 52 N CB 1.455 39.658 38.487 -0.474 0.000 1.008 52 N HN -0.673 7.678 8.380 -0.048 0.000 0.433 53 Y N -0.655 119.608 120.300 -0.062 0.000 2.436 53 Y HA 0.062 4.541 4.550 -0.118 0.000 0.343 53 Y C 0.177 176.034 175.900 -0.072 0.000 1.008 53 Y CA 0.535 58.578 58.100 -0.094 0.000 1.241 53 Y CB -0.684 37.711 38.460 -0.109 0.000 1.153 53 Y HN 0.123 8.330 8.280 -0.123 0.000 0.521 54 T N 1.015 115.594 114.554 0.041 0.000 3.081 54 T HA -0.067 4.284 4.350 0.001 0.000 0.255 54 T C -0.800 173.819 174.700 -0.134 0.000 1.113 54 T CA -0.407 61.677 62.100 -0.027 0.000 1.082 54 T CB 0.630 69.469 68.868 -0.049 0.000 0.939 54 T HN 0.178 8.435 8.240 0.029 0.000 0.506 55 D N 1.129 121.471 120.400 -0.097 0.000 2.401 55 D HA -0.011 4.429 4.640 -0.334 0.000 0.254 55 D C 0.867 177.073 176.300 -0.156 0.000 1.192 55 D CA 1.076 54.962 54.000 -0.191 0.000 0.885 55 D CB 0.360 41.101 40.800 -0.098 0.000 1.147 55 D HN -0.378 7.945 8.370 0.008 0.052 0.478 56 H N 5.014 124.070 119.070 -0.024 0.000 2.352 56 H HA -0.458 4.088 4.556 -0.017 0.000 0.299 56 H C 1.983 177.269 175.328 -0.071 0.000 1.097 56 H CA 4.091 60.119 56.048 -0.034 0.000 1.311 56 H CB 0.200 29.944 29.762 -0.030 0.000 1.377 56 H HN 0.460 8.354 8.280 -0.643 0.000 0.504 57 Q N -1.391 118.401 119.800 -0.014 0.000 2.084 57 Q HA -0.252 3.993 4.340 -0.159 0.000 0.202 57 Q C 2.427 178.320 176.000 -0.180 0.000 0.978 57 Q CA 3.456 59.166 55.803 -0.154 0.000 0.844 57 Q CB -0.926 27.669 28.738 -0.238 0.000 0.898 57 Q HN 0.656 8.916 8.270 -0.017 0.000 0.426 58 L N -0.994 120.135 121.223 -0.156 0.000 2.056 58 L HA -0.296 3.916 4.340 -0.212 0.000 0.207 58 L C 2.653 179.466 176.870 -0.096 0.000 1.078 58 L CA 2.892 57.616 54.840 -0.193 0.000 0.749 58 L CB -0.573 41.291 42.059 -0.325 0.000 0.901 58 L HN -0.754 7.394 8.230 -0.136 0.000 0.433 59 I N -0.482 120.074 120.570 -0.023 0.000 2.163 59 I HA -0.640 3.562 4.170 0.053 0.000 0.240 59 I C 1.760 177.902 176.117 0.042 0.000 1.081 59 I CA 4.765 66.088 61.300 0.038 0.000 1.353 59 I CB -0.237 37.805 38.000 0.070 0.000 1.054 59 I HN 0.040 8.236 8.210 -0.022 0.000 0.407 60 E N -0.108 120.109 120.200 0.027 0.000 2.038 60 E HA -0.531 3.849 4.350 0.049 0.000 0.195 60 E C 2.191 178.828 176.600 0.062 0.000 1.000 60 E CA 3.618 60.039 56.400 0.036 0.000 0.803 60 E CB -0.061 29.646 29.700 0.011 0.000 0.750 60 E HN 0.217 8.481 8.360 0.019 0.107 0.448 61 T N 0.616 115.189 114.554 0.032 0.000 2.665 61 T HA -0.364 4.108 4.350 0.205 0.000 0.268 61 T C 2.258 177.066 174.700 0.180 0.000 1.035 61 T CA 4.817 66.987 62.100 0.116 0.000 1.151 61 T CB -0.551 68.344 68.868 0.045 0.000 0.862 61 T HN 0.077 8.288 8.240 -0.049 0.000 0.438 62 T N 3.525 118.190 114.554 0.185 0.000 2.643 62 T HA -0.355 4.350 4.350 0.592 0.000 0.264 62 T C 1.513 176.338 174.700 0.209 0.000 1.045 62 T CA 5.230 67.508 62.100 0.296 0.000 1.155 62 T CB -0.334 68.634 68.868 0.166 0.000 0.863 62 T HN -0.573 7.728 8.240 0.111 0.006 0.420 63 N N 0.865 119.634 118.700 0.116 0.000 2.381 63 N HA -0.301 4.479 4.740 0.066 0.000 0.182 63 N C 2.039 177.599 175.510 0.083 0.000 1.025 63 N CA 2.842 55.940 53.050 0.080 0.000 0.888 63 N CB -0.529 37.991 38.487 0.055 0.000 0.965 63 N HN -0.265 8.174 8.380 0.099 0.000 0.438 64 R N 0.912 121.474 120.500 0.103 0.000 2.062 64 R HA -0.319 4.067 4.340 0.077 0.000 0.231 64 R C 1.562 177.902 176.300 0.067 0.000 1.136 64 R CA 3.403 59.561 56.100 0.097 0.000 0.948 64 R CB -0.042 30.339 30.300 0.135 0.000 0.845 64 R HN 0.182 8.500 8.270 0.116 0.021 0.430 65 A N -0.566 122.301 122.820 0.077 0.000 1.908 65 A HA -0.275 3.837 4.320 -0.347 0.000 0.218 65 A C 2.327 179.895 177.584 -0.027 0.000 1.181 65 A CA 3.033 55.005 52.037 -0.108 0.000 0.627 65 A CB -0.858 18.068 19.000 -0.123 0.000 0.818 65 A HN -0.228 8.013 8.150 0.152 0.000 0.445 66 I N -2.510 118.096 120.570 0.061 0.000 2.127 66 I HA -0.652 3.424 4.170 -0.157 0.000 0.241 66 I C 1.875 178.002 176.117 0.016 0.000 1.075 66 I CA 4.136 65.422 61.300 -0.022 0.000 1.334 66 I CB -0.318 37.681 38.000 -0.001 0.000 1.040 66 I HN 0.049 8.349 8.210 0.150 0.000 0.405 67 S N -0.077 115.644 115.700 0.036 0.000 2.365 67 S HA -0.396 4.101 4.470 0.046 0.000 0.225 67 S C 2.266 176.887 174.600 0.034 0.000 1.039 67 S CA 3.612 61.836 58.200 0.040 0.000 1.033 67 S CB -0.062 63.164 63.200 0.042 0.000 0.887 67 S HN -0.463 7.765 8.310 0.044 0.109 0.447 68 L N 0.895 122.125 121.223 0.011 0.000 1.989 68 L HA -0.431 3.898 4.340 -0.018 0.000 0.211 68 L C 2.287 179.124 176.870 -0.055 0.000 1.071 68 L CA 3.298 58.117 54.840 -0.036 0.000 0.749 68 L CB -0.163 41.830 42.059 -0.109 0.000 0.890 68 L HN -0.029 8.205 8.230 0.007 0.000 0.431 69 Y N -5.028 115.170 120.300 -0.170 0.000 2.651 69 Y HA -0.253 4.244 4.550 -0.089 0.000 0.296 69 Y C 1.073 176.952 175.900 -0.035 0.000 1.150 69 Y CA 3.090 61.113 58.100 -0.127 0.000 1.348 69 Y CB -0.376 37.948 38.460 -0.226 0.000 0.983 69 Y HN -0.103 8.282 8.280 0.175 0.000 0.555 70 M N -2.083 117.572 119.600 0.091 0.000 2.544 70 M HA -0.073 4.471 4.480 0.107 0.000 0.251 70 M C 1.467 177.788 176.300 0.035 0.000 1.189 70 M CA 0.557 55.905 55.300 0.080 0.000 1.218 70 M CB 0.261 32.909 32.600 0.080 0.000 1.259 70 M HN -0.564 7.590 8.290 0.073 0.180 0.495 71 A N 0.436 123.281 122.820 0.043 0.000 1.877 71 A HA -0.257 4.078 4.320 0.025 0.000 0.216 71 A C 2.574 180.225 177.584 0.112 0.000 1.186 71 A CA 3.118 55.206 52.037 0.086 0.000 0.620 71 A CB -0.608 18.477 19.000 0.143 0.000 0.822 71 A HN 0.365 8.544 8.150 0.048 0.000 0.443 72 N N -1.130 117.579 118.700 0.016 0.000 2.120 72 N HA -0.295 4.355 4.740 -0.151 0.000 0.188 72 N C 1.733 177.180 175.510 -0.106 0.000 1.024 72 N CA 3.016 56.002 53.050 -0.106 0.000 0.852 72 N CB 0.083 38.491 38.487 -0.131 0.000 1.003 72 N HN -0.171 8.208 8.380 -0.002 0.000 0.424 73 L N 0.146 121.376 121.223 0.011 0.000 1.976 73 L HA -0.308 4.146 4.340 0.191 0.000 0.209 73 L C 1.948 178.940 176.870 0.203 0.000 1.071 73 L CA 2.993 57.914 54.840 0.136 0.000 0.746 73 L CB -0.219 41.923 42.059 0.138 0.000 0.890 73 L HN -0.689 7.538 8.230 -0.005 0.000 0.432 74 E N -1.966 118.269 120.200 0.059 0.000 2.085 74 E HA -0.471 3.929 4.350 0.083 0.000 0.194 74 E C 2.411 179.021 176.600 0.017 0.000 0.994 74 E CA 3.516 59.915 56.400 -0.001 0.000 0.801 74 E CB -0.033 29.552 29.700 -0.192 0.000 0.743 74 E HN -0.135 8.231 8.360 0.009 0.000 0.453 75 H N -4.742 114.378 119.070 0.084 0.000 2.553 75 H HA 0.050 4.926 4.556 0.192 -0.205 0.269 75 H C 0.450 175.775 175.328 -0.006 0.000 1.011 75 H CA 1.174 57.267 56.048 0.075 0.000 1.150 75 H CB -0.373 29.399 29.762 0.017 0.000 1.339 75 H HN -0.449 7.762 8.280 -0.115 0.000 0.604 76 H N -3.489 115.657 119.070 0.128 0.000 2.740 76 H HA 0.038 4.558 4.556 -0.059 0.000 0.265 76 H C 0.776 176.043 175.328 -0.101 0.000 0.978 76 H CA 0.356 56.386 56.048 -0.029 0.000 1.198 76 H CB 1.476 31.173 29.762 -0.109 0.000 1.467 76 H HN -0.402 7.753 8.280 0.130 0.204 0.511 77 H N -2.121 116.976 119.070 0.045 0.000 2.497 77 H HA 0.010 4.491 4.556 -0.124 0.000 0.282 77 H C 0.067 175.165 175.328 -0.383 0.000 1.003 77 H CA 2.968 58.917 56.048 -0.165 0.000 1.307 77 H CB 1.716 31.351 29.762 -0.212 0.000 1.437 77 H HN -0.639 7.704 8.280 0.292 0.113 0.544 78 H N -1.180 118.021 119.070 0.218 0.000 2.991 78 H HA 0.234 4.886 4.556 0.160 0.000 0.304 78 H C -1.917 173.575 175.328 0.274 0.000 1.040 78 H CA -0.870 55.289 56.048 0.185 0.000 1.410 78 H CB 0.801 30.637 29.762 0.123 0.000 1.529 78 H HN -0.196 8.230 8.280 0.244 0.000 0.509 79 H N 5.270 124.471 119.070 0.217 0.000 2.716 79 H HA 0.110 4.801 4.556 0.224 0.000 0.260 79 H C -1.184 174.277 175.328 0.222 0.000 1.280 79 H CA -0.748 55.425 56.048 0.207 0.000 1.506 79 H CB 0.020 29.895 29.762 0.187 0.000 1.514 79 H HN 0.296 8.760 8.280 0.306 0.000 0.502 80 H N 0.000 119.015 119.070 -0.091 0.000 2.539 80 H HA 0.000 4.516 4.556 -0.066 0.000 0.296 80 H CA 0.000 55.986 56.048 -0.104 0.000 1.023 80 H CB 0.000 29.624 29.762 -0.231 0.000 1.292 80 H HN 0.000 8.344 8.280 0.107 0.000 0.496