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 1pba_1_A DATA FIRST_RESID 1 DATA SEQUENCE HHSGEHFEGE KVFRVNVEDE NDISELHELA STRQIDFWKP DSVTQIKPHS DATA SEQUENCE TVDFRVKAED ILAVEDFLEQ NELQYEVLIN N 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 H HA 0.000 4.594 4.556 0.064 0.000 0.296 1 H C 0.000 175.374 175.328 0.076 0.000 0.993 1 H CA 0.000 56.078 56.048 0.050 0.000 1.023 1 H CB 0.000 29.780 29.762 0.031 0.000 1.292 2 H N 1.021 120.182 119.070 0.152 0.000 2.810 2 H HA 0.261 4.855 4.556 0.064 0.000 0.316 2 H C -1.147 174.223 175.328 0.070 0.000 1.426 2 H CA -0.959 55.141 56.048 0.087 0.000 1.413 2 H CB 2.148 31.960 29.762 0.084 0.000 1.874 2 H HN 0.061 8.541 8.280 0.333 0.000 0.737 3 S N 0.433 115.855 115.700 -0.464 0.000 2.496 3 S HA 0.122 4.607 4.470 -0.002 -0.016 0.221 3 S C -1.367 173.233 174.600 -0.000 0.000 1.260 3 S CA 0.059 58.174 58.200 -0.141 0.000 1.181 3 S CB 1.452 64.550 63.200 -0.170 0.000 1.136 3 S HN 0.165 7.339 8.310 -1.895 0.000 0.467 4 G N 3.119 112.095 108.800 0.294 0.000 2.468 4 G HA2 -0.137 3.988 3.960 0.276 0.000 0.143 4 G HA3 -0.137 3.975 3.960 0.254 0.000 0.143 4 G C -1.298 173.835 174.900 0.389 0.000 1.065 4 G CA 0.226 45.517 45.100 0.319 0.000 0.776 4 G HN -0.017 8.474 8.290 0.334 0.000 0.486 5 E N 0.126 120.549 120.200 0.372 0.000 3.269 5 E HA -0.013 4.345 4.350 0.014 0.000 0.221 5 E C -1.122 175.640 176.600 0.271 0.000 1.113 5 E CA -1.638 54.854 56.400 0.154 0.000 1.385 5 E CB -0.169 29.539 29.700 0.014 0.000 1.345 5 E HN 0.147 8.771 8.360 0.440 0.000 0.435 6 H N -2.601 116.543 119.070 0.124 0.000 3.086 6 H HA -0.135 4.429 4.556 0.013 0.000 0.230 6 H C -2.027 173.288 175.328 -0.023 0.000 1.223 6 H CA 0.426 56.494 56.048 0.032 0.000 1.094 6 H CB -1.711 28.040 29.762 -0.019 0.000 1.211 6 H HN 0.089 8.424 8.280 0.203 0.067 0.318 7 F N -0.984 119.043 119.950 0.129 0.000 2.598 7 F HA 0.113 4.715 4.527 0.124 0.000 0.327 7 F C -0.853 174.985 175.800 0.064 0.000 1.057 7 F CA -0.393 57.672 58.000 0.108 0.000 0.957 7 F CB 2.440 41.508 39.000 0.113 0.000 1.278 7 F HN -0.679 7.821 8.300 0.333 0.000 0.484 8 E N 1.237 121.621 120.200 0.308 0.000 3.388 8 E HA 0.347 4.775 4.350 0.130 0.000 0.271 8 E C 0.140 176.870 176.600 0.217 0.000 0.808 8 E CA -1.562 54.949 56.400 0.184 0.000 1.710 8 E CB 2.499 32.271 29.700 0.120 0.000 1.831 8 E HN -0.126 8.727 8.360 0.412 -0.245 0.541 9 G N -1.438 107.470 108.800 0.179 0.000 2.651 9 G HA2 0.032 4.133 3.960 0.235 0.000 0.207 9 G HA3 0.032 4.227 3.960 0.218 -0.104 0.207 9 G C -0.088 174.936 174.900 0.206 0.000 1.131 9 G CA -0.148 45.083 45.100 0.219 0.000 0.816 9 G HN 0.109 8.486 8.290 0.144 0.000 0.534 10 E N -0.989 119.303 120.200 0.153 0.000 1.948 10 E HA -0.468 3.932 4.350 0.083 0.000 0.176 10 E C -1.463 175.149 176.600 0.020 0.000 1.347 10 E CA 1.199 57.658 56.400 0.100 0.000 0.652 10 E CB -2.425 27.356 29.700 0.135 0.000 1.039 10 E HN 0.028 8.861 8.360 0.145 -0.386 0.304 11 K N -3.102 117.269 120.400 -0.049 0.000 2.555 11 K HA 0.246 4.429 4.320 -0.228 0.000 0.279 11 K C -2.428 173.961 176.600 -0.351 0.000 0.986 11 K CA -1.748 54.337 56.287 -0.336 0.000 0.880 11 K CB 4.558 36.584 32.500 -0.790 0.000 1.474 11 K HN -0.444 7.832 8.250 0.043 0.000 0.433 12 V N -1.390 118.296 119.914 -0.380 0.000 2.326 12 V HA 0.359 4.514 4.120 0.058 0.000 0.254 12 V C -1.299 174.688 176.094 -0.177 0.000 1.022 12 V CA -1.792 60.435 62.300 -0.121 0.000 1.074 12 V CB -1.119 30.700 31.823 -0.005 0.000 1.305 12 V HN 0.377 8.334 8.190 -0.388 0.000 0.506 13 F N 3.413 123.408 119.950 0.074 0.000 2.464 13 F HA -0.315 4.233 4.527 0.034 0.000 0.322 13 F C -0.381 175.225 175.800 -0.322 0.000 1.244 13 F CA 1.169 59.138 58.000 -0.052 0.000 0.954 13 F CB -2.112 36.869 39.000 -0.031 0.000 1.202 13 F HN 0.020 7.955 8.300 -0.608 0.000 0.616 14 R N 2.388 122.824 120.500 -0.107 0.000 2.560 14 R HA 0.236 4.557 4.340 -0.190 -0.095 0.270 14 R C -1.175 174.997 176.300 -0.213 0.000 1.074 14 R CA -0.588 55.412 56.100 -0.166 0.000 1.140 14 R CB 2.647 32.902 30.300 -0.076 0.000 1.073 14 R HN 0.432 8.657 8.270 -0.054 0.012 0.527 15 V N 0.632 120.443 119.914 -0.172 0.000 2.823 15 V HA 0.452 4.704 4.120 -0.033 -0.151 0.312 15 V C -1.839 174.269 176.094 0.023 0.000 1.072 15 V CA -1.127 61.138 62.300 -0.059 0.000 0.937 15 V CB 3.478 35.297 31.823 -0.006 0.000 1.013 15 V HN 0.726 8.851 8.190 -0.109 0.000 0.430 16 N N 4.625 123.350 118.700 0.043 0.000 2.716 16 N HA 0.438 5.406 4.740 0.050 -0.198 0.253 16 N C -1.364 174.185 175.510 0.064 0.000 1.170 16 N CA -0.760 52.317 53.050 0.045 0.000 0.807 16 N CB 2.047 40.542 38.487 0.013 0.000 1.183 16 N HN 0.500 8.912 8.380 0.054 0.000 0.524 17 V N 4.299 124.260 119.914 0.079 0.000 2.715 17 V HA -0.004 4.511 4.120 0.082 -0.346 0.299 17 V C -0.769 175.356 176.094 0.053 0.000 1.054 17 V CA -0.849 61.495 62.300 0.073 0.000 1.077 17 V CB 1.775 33.643 31.823 0.076 0.000 0.972 17 V HN -0.168 8.072 8.190 0.084 0.000 0.484 18 E N 7.098 127.326 120.200 0.047 0.000 2.110 18 E HA -0.119 4.277 4.350 0.078 0.000 0.193 18 E C -0.058 176.554 176.600 0.020 0.000 0.950 18 E CA 2.818 59.248 56.400 0.050 0.000 0.840 18 E CB 0.952 30.680 29.700 0.046 0.000 0.809 18 E HN 0.537 8.927 8.360 0.051 0.000 0.465 19 D N -4.406 116.000 120.400 0.010 0.000 3.158 19 D HA 0.077 4.687 4.640 -0.050 0.000 0.314 19 D C 0.122 176.419 176.300 -0.006 0.000 1.308 19 D CA -0.442 53.550 54.000 -0.012 0.000 1.001 19 D CB 0.768 41.571 40.800 0.005 0.000 1.389 19 D HN -0.517 7.867 8.370 0.024 0.000 0.595 20 E N -1.556 118.638 120.200 -0.010 0.000 2.150 20 E HA -0.312 4.031 4.350 -0.011 0.000 0.193 20 E C 1.711 178.316 176.600 0.008 0.000 0.985 20 E CA 3.529 59.924 56.400 -0.008 0.000 0.814 20 E CB -0.282 29.407 29.700 -0.019 0.000 0.752 20 E HN 0.292 8.646 8.360 -0.011 0.000 0.466 21 N N -0.175 118.533 118.700 0.013 0.000 2.011 21 N HA -0.393 4.357 4.740 0.017 0.000 0.199 21 N C 1.633 177.169 175.510 0.043 0.000 1.047 21 N CA 3.341 56.404 53.050 0.022 0.000 0.863 21 N CB -0.094 38.404 38.487 0.019 0.000 1.056 21 N HN -0.592 8.234 8.380 0.009 -0.441 0.427 22 D N -0.273 120.158 120.400 0.051 0.000 2.133 22 D HA -0.302 4.385 4.640 0.080 0.000 0.192 22 D C 1.981 178.353 176.300 0.119 0.000 1.001 22 D CA 3.010 57.059 54.000 0.081 0.000 0.844 22 D CB -0.014 40.832 40.800 0.077 0.000 0.944 22 D HN -0.576 7.818 8.370 0.040 0.000 0.447 23 I N -0.891 119.741 120.570 0.104 0.000 2.069 23 I HA -0.639 3.647 4.170 0.193 0.000 0.237 23 I C 1.914 178.128 176.117 0.162 0.000 1.053 23 I CA 3.928 65.314 61.300 0.143 0.000 1.311 23 I CB -0.104 37.947 38.000 0.084 0.000 1.030 23 I HN -0.747 7.505 8.210 0.071 0.000 0.398 24 S N -2.269 113.477 115.700 0.077 0.000 2.444 24 S HA -0.390 4.082 4.470 0.003 0.000 0.244 24 S C 1.052 175.738 174.600 0.144 0.000 1.025 24 S CA 3.654 61.891 58.200 0.061 0.000 0.995 24 S CB -0.407 62.806 63.200 0.023 0.000 0.781 24 S HN 0.084 8.421 8.310 0.045 0.000 0.496 25 E N 0.380 120.689 120.200 0.181 0.000 2.057 25 E HA -0.107 4.388 4.350 0.241 0.000 0.191 25 E C 1.821 178.686 176.600 0.440 0.000 0.959 25 E CA 1.757 58.311 56.400 0.256 0.000 0.828 25 E CB 0.401 30.184 29.700 0.138 0.000 0.800 25 E HN -0.654 7.618 8.360 0.162 0.185 0.460 26 L N 1.074 122.550 121.223 0.422 0.000 2.043 26 L HA -0.459 4.226 4.340 0.575 0.000 0.212 26 L C 1.738 178.781 176.870 0.288 0.000 1.075 26 L CA 3.176 58.277 54.840 0.435 0.000 0.752 26 L CB -0.147 42.152 42.059 0.401 0.000 0.891 26 L HN -0.571 7.858 8.230 0.332 0.000 0.432 27 H N -2.003 117.172 119.070 0.175 0.000 2.357 27 H HA -0.473 4.130 4.556 0.079 0.000 0.296 27 H C 2.188 177.554 175.328 0.062 0.000 1.108 27 H CA 4.178 60.283 56.048 0.096 0.000 1.273 27 H CB 0.306 30.110 29.762 0.070 0.000 1.367 27 H HN 0.305 8.795 8.280 0.373 0.014 0.498 28 E N -1.291 119.036 120.200 0.212 0.000 2.021 28 E HA -0.391 4.030 4.350 0.118 0.000 0.200 28 E C 2.342 178.919 176.600 -0.039 0.000 1.015 28 E CA 2.292 58.758 56.400 0.110 0.000 0.824 28 E CB -0.619 29.185 29.700 0.174 0.000 0.762 28 E HN -0.554 7.863 8.360 0.282 0.111 0.454 29 L N -1.148 119.958 121.223 -0.195 0.000 2.082 29 L HA -0.430 3.656 4.340 -0.422 0.000 0.223 29 L C 1.494 178.257 176.870 -0.178 0.000 1.086 29 L CA 3.126 57.749 54.840 -0.361 0.000 0.793 29 L CB -0.784 40.932 42.059 -0.572 0.000 0.896 29 L HN -0.601 7.520 8.230 -0.182 0.000 0.441 30 A N -2.015 120.745 122.820 -0.100 0.000 1.923 30 A HA -0.562 3.737 4.320 -0.035 0.000 0.222 30 A C 2.154 179.689 177.584 -0.081 0.000 1.258 30 A CA 3.014 55.003 52.037 -0.080 0.000 0.670 30 A CB -1.134 17.776 19.000 -0.151 0.000 0.834 30 A HN -0.424 7.671 8.150 -0.074 0.011 0.470 31 S N -0.564 115.095 115.700 -0.068 0.000 2.393 31 S HA -0.309 4.137 4.470 -0.040 0.000 0.234 31 S C 1.149 175.713 174.600 -0.061 0.000 1.064 31 S CA 3.043 61.214 58.200 -0.049 0.000 1.088 31 S CB 0.134 63.317 63.200 -0.028 0.000 0.939 31 S HN 0.196 8.475 8.310 -0.059 -0.004 0.448 32 T N 0.280 114.783 114.554 -0.085 0.000 3.483 32 T HA 0.198 4.503 4.350 -0.075 0.000 0.258 32 T C -1.879 172.744 174.700 -0.128 0.000 1.013 32 T CA -0.483 61.561 62.100 -0.093 0.000 1.078 32 T CB -0.019 68.798 68.868 -0.086 0.000 1.111 32 T HN -0.141 7.928 8.240 -0.103 0.109 0.538 33 R N 1.990 122.418 120.500 -0.121 0.000 2.633 33 R HA -0.249 4.008 4.340 -0.197 -0.036 0.357 33 R C 0.400 176.602 176.300 -0.164 0.000 0.923 33 R CA 0.714 56.723 56.100 -0.151 0.000 1.046 33 R CB -1.792 28.451 30.300 -0.094 0.000 0.924 33 R HN -0.102 7.967 8.270 -0.096 0.144 0.413 34 Q N 3.139 122.820 119.800 -0.199 0.000 2.378 34 Q HA -0.170 4.087 4.340 -0.138 0.000 0.205 34 Q C -0.141 175.731 176.000 -0.213 0.000 0.954 34 Q CA 2.006 57.703 55.803 -0.176 0.000 0.901 34 Q CB 0.401 29.037 28.738 -0.171 0.000 0.981 34 Q HN 0.162 8.295 8.270 -0.227 0.000 0.483 35 I N -7.800 112.589 120.570 -0.302 0.000 2.924 35 I HA 0.206 4.177 4.170 -0.332 0.000 0.316 35 I C -2.115 173.749 176.117 -0.422 0.000 1.014 35 I CA -2.383 58.660 61.300 -0.428 0.000 1.106 35 I CB 2.233 39.794 38.000 -0.731 0.000 1.311 35 I HN -0.655 7.311 8.210 -0.313 0.056 0.502 36 D N -1.166 118.957 120.400 -0.461 0.000 2.671 36 D HA 0.253 4.830 4.640 -0.105 0.000 0.232 36 D C -1.083 175.006 176.300 -0.352 0.000 1.114 36 D CA -1.341 52.511 54.000 -0.247 0.000 0.858 36 D CB 2.272 43.005 40.800 -0.111 0.000 1.544 36 D HN -0.181 7.897 8.370 -0.487 0.000 0.471 37 F N -1.004 118.852 119.950 -0.157 0.000 2.380 37 F HA 0.079 4.629 4.527 0.038 0.000 0.321 37 F C -0.320 175.602 175.800 0.203 0.000 1.103 37 F CA 0.002 58.017 58.000 0.025 0.000 1.067 37 F CB 2.245 41.276 39.000 0.053 0.000 1.265 37 F HN 0.235 8.783 8.300 0.412 0.000 0.517 38 W N 2.611 124.092 121.300 0.301 0.000 4.006 38 W HA 0.096 4.843 4.660 0.145 0.000 0.212 38 W C -1.255 175.368 176.519 0.174 0.000 2.028 38 W CA 0.035 57.495 57.345 0.193 0.000 2.379 38 W CB 2.538 32.104 29.460 0.177 0.000 1.552 38 W HN 0.803 9.400 8.180 0.696 0.000 0.548 39 K N -2.507 118.077 120.400 0.308 0.000 2.259 39 K HA 0.527 4.943 4.320 0.160 0.000 0.249 39 K C -2.953 173.729 176.600 0.136 0.000 0.942 39 K CA -3.081 53.275 56.287 0.114 0.000 0.816 39 K CB 0.335 32.771 32.500 -0.107 0.000 1.155 39 K HN -0.581 7.833 8.250 0.272 0.000 0.428 40 P HA 0.237 4.736 4.420 0.133 0.000 0.298 40 P C -1.685 175.674 177.300 0.099 0.000 1.314 40 P CA -0.730 62.434 63.100 0.106 0.000 0.854 40 P CB 1.217 32.953 31.700 0.060 0.000 1.019 41 D N 2.555 122.990 120.400 0.057 0.000 3.066 41 D HA 0.019 4.638 4.640 -0.035 0.000 0.225 41 D C -0.080 176.111 176.300 -0.181 0.000 1.397 41 D CA -0.538 53.404 54.000 -0.097 0.000 1.344 41 D CB 1.432 42.043 40.800 -0.316 0.000 0.934 41 D HN 0.043 8.453 8.370 0.067 0.000 0.202 42 S N 0.091 115.621 115.700 -0.284 0.000 3.748 42 S HA -0.187 4.153 4.470 -0.217 0.000 0.329 42 S C 0.949 175.399 174.600 -0.251 0.000 1.104 42 S CA -0.224 57.847 58.200 -0.215 0.000 0.954 42 S CB -0.913 62.227 63.200 -0.100 0.000 0.910 42 S HN 0.128 8.207 8.310 -0.385 0.000 0.494 43 V N 0.549 120.197 119.914 -0.443 0.000 2.406 43 V HA -0.468 3.518 4.120 -0.358 -0.081 0.243 43 V C 1.226 177.208 176.094 -0.188 0.000 1.103 43 V CA 4.234 66.288 62.300 -0.409 0.000 1.094 43 V CB -0.579 30.895 31.823 -0.582 0.000 0.922 43 V HN 0.142 8.420 8.190 -0.683 -0.498 0.467 44 T N -5.176 109.289 114.554 -0.150 0.000 2.760 44 T HA -0.468 4.044 4.350 0.269 0.000 0.269 44 T C 0.982 175.740 174.700 0.096 0.000 1.047 44 T CA 3.057 65.195 62.100 0.064 0.000 1.139 44 T CB -0.776 68.097 68.868 0.008 0.000 0.855 44 T HN 0.124 8.211 8.240 -0.207 0.028 0.471 45 Q N -1.131 118.679 119.800 0.016 0.000 2.188 45 Q HA 0.070 4.427 4.340 0.027 0.000 0.212 45 Q C -0.265 175.744 176.000 0.015 0.000 0.846 45 Q CA -1.181 54.632 55.803 0.016 0.000 0.989 45 Q CB 0.997 29.732 28.738 -0.005 0.000 1.114 45 Q HN -0.423 7.692 8.270 -0.036 0.133 0.488 46 I N 0.992 121.581 120.570 0.032 0.000 2.692 46 I HA -0.181 3.998 4.170 0.016 0.000 0.284 46 I C -1.372 174.760 176.117 0.025 0.000 1.159 46 I CA 0.971 62.291 61.300 0.034 0.000 1.423 46 I CB -0.095 37.945 38.000 0.067 0.000 1.380 46 I HN -0.360 7.702 8.210 0.051 0.178 0.580 47 K N 6.240 126.634 120.400 -0.009 0.000 2.439 47 K HA 0.488 4.783 4.320 -0.041 0.000 0.260 47 K C -2.930 173.592 176.600 -0.131 0.000 1.032 47 K CA -3.071 53.180 56.287 -0.060 0.000 0.882 47 K CB 2.449 34.906 32.500 -0.070 0.000 1.420 47 K HN -0.003 8.242 8.250 -0.007 0.000 0.455 48 P HA -0.175 4.132 4.420 -0.151 0.022 0.272 48 P C -0.959 176.024 177.300 -0.528 0.000 1.225 48 P CA 0.891 63.794 63.100 -0.329 0.000 0.800 48 P CB 0.494 31.971 31.700 -0.371 0.000 0.894 49 H N -5.081 114.006 119.070 0.027 0.000 1.971 49 H HA -0.451 4.248 4.556 0.021 -0.130 0.331 49 H C -0.984 174.358 175.328 0.025 0.000 0.894 49 H CA 0.689 56.750 56.048 0.022 0.000 1.087 49 H CB -2.893 26.877 29.762 0.013 0.000 1.573 49 H HN 0.235 8.317 8.280 -0.063 0.159 0.330 50 S N -0.147 115.596 115.700 0.073 0.000 2.568 50 S HA 0.297 4.838 4.470 0.118 0.000 0.302 50 S C -1.336 173.311 174.600 0.079 0.000 1.082 50 S CA -1.900 56.348 58.200 0.079 0.000 1.009 50 S CB 1.805 65.027 63.200 0.038 0.000 1.069 50 S HN -0.265 8.078 8.310 0.042 -0.007 0.500 51 T N 1.968 116.564 114.554 0.071 0.000 2.864 51 T HA 0.642 5.220 4.350 0.055 -0.195 0.299 51 T C -1.265 173.472 174.700 0.062 0.000 1.011 51 T CA -2.116 60.016 62.100 0.054 0.000 0.975 51 T CB 1.203 70.089 68.868 0.029 0.000 0.962 51 T HN -0.004 8.278 8.240 0.071 0.000 0.448 52 V N 0.909 120.880 119.914 0.094 0.000 3.141 52 V HA 0.693 4.951 4.120 0.100 -0.078 0.312 52 V C -2.977 173.206 176.094 0.148 0.000 1.157 52 V CA -2.891 59.498 62.300 0.149 0.000 1.041 52 V CB 3.925 35.903 31.823 0.258 0.000 1.071 52 V HN 0.247 8.492 8.190 0.093 0.000 0.441 53 D N -0.964 119.564 120.400 0.212 0.000 2.423 53 D HA 0.451 5.141 4.640 0.083 0.000 0.235 53 D C -1.112 175.552 176.300 0.605 0.000 1.011 53 D CA -2.146 51.989 54.000 0.225 0.000 0.963 53 D CB 4.165 44.983 40.800 0.031 0.000 1.349 53 D HN 0.463 8.868 8.370 0.239 0.109 0.508 54 F N -1.686 118.442 119.950 0.298 0.000 2.376 54 F HA 0.290 4.897 4.527 0.134 0.000 0.234 54 F C 0.074 176.073 175.800 0.331 0.000 1.010 54 F CA -0.373 57.760 58.000 0.222 0.000 1.100 54 F CB 2.617 41.681 39.000 0.107 0.000 1.360 54 F HN 0.269 8.813 8.300 0.407 0.000 0.649 55 R N -6.864 113.963 120.500 0.546 0.000 3.559 55 R HA -0.024 4.529 4.340 0.355 0.000 0.272 55 R C -2.451 174.031 176.300 0.305 0.000 0.931 55 R CA -0.516 55.761 56.100 0.296 0.000 0.813 55 R CB 0.951 31.241 30.300 -0.017 0.000 1.389 55 R HN -0.397 8.257 8.270 0.641 0.000 0.528 56 V N 2.101 122.121 119.914 0.176 0.000 2.222 56 V HA 0.179 4.611 4.120 0.298 -0.133 0.253 56 V C -0.817 175.370 176.094 0.155 0.000 1.210 56 V CA -0.879 61.536 62.300 0.191 0.000 1.079 56 V CB -0.355 31.531 31.823 0.106 0.000 1.265 56 V HN 0.305 8.553 8.190 0.097 0.000 0.494 57 K N 7.847 128.365 120.400 0.196 0.000 2.123 57 K HA 0.257 4.608 4.320 0.052 0.000 0.248 57 K C -1.682 174.983 176.600 0.107 0.000 0.969 57 K CA -1.148 55.191 56.287 0.086 0.000 0.882 57 K CB 2.367 34.874 32.500 0.012 0.000 1.080 57 K HN -0.587 7.852 8.250 0.315 0.000 0.441 58 A N 2.037 124.893 122.820 0.060 0.000 2.539 58 A HA 0.267 4.643 4.320 0.093 0.000 0.272 58 A C -1.164 176.436 177.584 0.028 0.000 1.286 58 A CA -0.580 51.498 52.037 0.068 0.000 0.792 58 A CB 1.913 20.965 19.000 0.086 0.000 1.355 58 A HN 0.160 8.330 8.150 0.033 0.000 0.472 59 E N -4.446 115.779 120.200 0.042 0.000 4.374 59 E HA -0.392 3.988 4.350 0.049 0.000 0.182 59 E C -0.105 176.499 176.600 0.006 0.000 1.240 59 E CA 2.942 59.359 56.400 0.028 0.000 2.386 59 E CB -1.600 28.107 29.700 0.012 0.000 1.805 59 E HN 0.621 9.022 8.360 0.069 0.000 0.421 60 D N -0.611 119.776 120.400 -0.023 0.000 2.339 60 D HA -0.138 4.480 4.640 -0.036 0.000 0.217 60 D C 1.732 177.984 176.300 -0.080 0.000 1.050 60 D CA 0.995 54.966 54.000 -0.049 0.000 0.856 60 D CB 0.153 40.914 40.800 -0.064 0.000 0.922 60 D HN 0.259 8.544 8.370 -0.026 0.070 0.518 61 I N -2.864 117.660 120.570 -0.076 0.000 2.113 61 I HA -0.527 3.504 4.170 -0.232 0.000 0.242 61 I C 1.725 177.765 176.117 -0.128 0.000 1.057 61 I CA 2.435 63.656 61.300 -0.131 0.000 1.314 61 I CB -0.891 37.090 38.000 -0.032 0.000 1.022 61 I HN -0.722 7.391 8.210 -0.036 0.075 0.408 62 L N 0.877 122.053 121.223 -0.077 0.000 2.077 62 L HA -0.481 3.816 4.340 -0.072 0.000 0.231 62 L C 1.055 177.881 176.870 -0.073 0.000 1.100 62 L CA 3.224 58.018 54.840 -0.077 0.000 0.819 62 L CB -0.651 41.358 42.059 -0.084 0.000 0.913 62 L HN -0.262 7.936 8.230 -0.052 0.000 0.446 63 A N -3.054 119.725 122.820 -0.068 0.000 1.930 63 A HA -0.268 4.046 4.320 -0.010 0.000 0.217 63 A C 2.214 179.780 177.584 -0.031 0.000 1.175 63 A CA 3.080 55.095 52.037 -0.038 0.000 0.627 63 A CB -0.924 18.048 19.000 -0.046 0.000 0.815 63 A HN -0.313 7.791 8.150 -0.073 0.002 0.443 64 V N -0.868 118.976 119.914 -0.117 0.000 2.283 64 V HA -0.496 3.573 4.120 -0.085 0.000 0.243 64 V C 2.321 178.315 176.094 -0.166 0.000 1.039 64 V CA 3.942 66.147 62.300 -0.159 0.000 1.016 64 V CB -0.800 30.831 31.823 -0.321 0.000 0.650 64 V HN 0.073 8.064 8.190 -0.145 0.112 0.449 65 E N -0.530 119.519 120.200 -0.250 0.000 2.085 65 E HA -0.460 3.704 4.350 -0.311 0.000 0.194 65 E C 2.287 178.789 176.600 -0.164 0.000 0.994 65 E CA 3.228 59.494 56.400 -0.222 0.000 0.801 65 E CB -0.416 29.230 29.700 -0.090 0.000 0.743 65 E HN 0.284 8.369 8.360 -0.258 0.121 0.453 66 D N -0.055 120.295 120.400 -0.084 0.000 2.084 66 D HA -0.280 4.322 4.640 -0.063 0.000 0.194 66 D C 1.962 178.237 176.300 -0.043 0.000 0.990 66 D CA 3.497 57.467 54.000 -0.051 0.000 0.826 66 D CB -0.014 40.773 40.800 -0.021 0.000 0.971 66 D HN 0.114 8.323 8.370 -0.078 0.114 0.453 67 F N -0.896 118.991 119.950 -0.104 0.000 2.287 67 F HA -0.302 4.200 4.527 -0.042 0.000 0.301 67 F C 0.330 176.085 175.800 -0.073 0.000 1.069 67 F CA 2.865 60.824 58.000 -0.069 0.000 1.372 67 F CB 0.364 39.327 39.000 -0.062 0.000 1.056 67 F HN -0.148 8.116 8.300 0.135 0.117 0.523 68 L N -6.288 114.901 121.223 -0.056 0.000 2.556 68 L HA 0.026 4.338 4.340 -0.048 0.000 0.226 68 L C 0.833 177.547 176.870 -0.261 0.000 1.089 68 L CA 0.707 55.431 54.840 -0.194 0.000 0.864 68 L CB 0.380 42.183 42.059 -0.427 0.000 1.067 68 L HN -0.250 7.798 8.230 -0.044 0.156 0.477 69 E N 0.130 120.213 120.200 -0.195 0.000 2.134 69 E HA -0.116 4.347 4.350 0.188 0.000 0.194 69 E C 2.537 179.144 176.600 0.011 0.000 0.937 69 E CA 2.031 58.426 56.400 -0.008 0.000 0.874 69 E CB 0.407 30.101 29.700 -0.010 0.000 0.853 69 E HN -0.071 8.037 8.360 -0.181 0.144 0.471 70 Q N -0.258 119.516 119.800 -0.043 0.000 2.268 70 Q HA -0.297 4.029 4.340 -0.023 0.000 0.213 70 Q C 1.500 177.471 176.000 -0.049 0.000 0.995 70 Q CA 2.739 58.514 55.803 -0.046 0.000 0.901 70 Q CB -0.623 28.070 28.738 -0.075 0.000 0.921 70 Q HN -0.222 8.010 8.270 -0.064 0.000 0.421 71 N N -5.695 112.964 118.700 -0.069 0.000 2.227 71 N HA 0.029 4.740 4.740 -0.048 0.000 0.196 71 N C -0.986 174.529 175.510 0.009 0.000 1.142 71 N CA -0.549 52.466 53.050 -0.058 0.000 0.887 71 N CB 0.379 38.784 38.487 -0.137 0.000 1.022 71 N HN -0.353 7.922 8.380 -0.091 0.050 0.500 72 E N -3.309 116.936 120.200 0.074 0.000 2.340 72 E HA -0.494 4.169 4.350 0.369 -0.091 0.240 72 E C -1.476 175.226 176.600 0.171 0.000 1.154 72 E CA 0.328 56.837 56.400 0.181 0.000 0.717 72 E CB -2.397 27.358 29.700 0.091 0.000 1.250 72 E HN 0.148 8.381 8.360 0.058 0.162 0.386 73 L N 0.722 122.051 121.223 0.177 0.000 2.505 73 L HA -0.119 4.281 4.340 0.100 0.000 0.275 73 L C -0.124 176.895 176.870 0.249 0.000 1.264 73 L CA 0.456 55.390 54.840 0.156 0.000 1.148 73 L CB -1.000 41.123 42.059 0.107 0.000 1.377 73 L HN -0.213 8.360 8.230 0.131 -0.264 0.442 74 Q N 1.129 121.019 119.800 0.149 0.000 2.325 74 Q HA -0.434 3.898 4.340 -0.013 0.000 0.369 74 Q C -1.360 174.693 176.000 0.090 0.000 1.237 74 Q CA 1.040 56.884 55.803 0.067 0.000 1.215 74 Q CB -2.864 25.904 28.738 0.050 0.000 1.414 74 Q HN 0.052 8.355 8.270 0.106 0.031 0.309 75 Y N -5.035 115.265 120.300 -0.001 0.000 2.420 75 Y HA 0.919 5.596 4.550 -0.075 -0.171 0.334 75 Y C -1.182 174.699 175.900 -0.032 0.000 1.094 75 Y CA -3.732 54.350 58.100 -0.030 0.000 1.126 75 Y CB 2.257 40.725 38.460 0.014 0.000 1.217 75 Y HN -0.359 7.958 8.280 0.063 0.001 0.462 76 E N 2.172 122.328 120.200 -0.074 0.000 2.248 76 E HA 0.348 4.531 4.350 -0.278 0.000 0.267 76 E C -2.466 174.089 176.600 -0.075 0.000 0.877 76 E CA -1.807 54.502 56.400 -0.151 0.000 0.759 76 E CB 4.171 33.802 29.700 -0.115 0.000 1.182 76 E HN 0.648 8.885 8.360 0.010 0.129 0.418 77 V N 4.319 124.175 119.914 -0.096 0.000 2.735 77 V HA 0.306 4.345 4.120 -0.134 0.000 0.310 77 V C -1.120 174.920 176.094 -0.091 0.000 1.061 77 V CA -2.059 60.177 62.300 -0.106 0.000 0.913 77 V CB 2.408 34.172 31.823 -0.099 0.000 1.005 77 V HN 0.405 8.515 8.190 -0.133 0.000 0.428 78 L N 6.361 127.533 121.223 -0.085 0.000 3.094 78 L HA 0.264 4.570 4.340 -0.056 0.000 0.254 78 L C -0.723 176.119 176.870 -0.047 0.000 1.298 78 L CA 0.206 55.011 54.840 -0.058 0.000 1.050 78 L CB 0.011 42.041 42.059 -0.047 0.000 1.420 78 L HN 0.144 8.313 8.230 -0.101 0.000 0.548 79 I N -0.427 120.110 120.570 -0.055 0.000 2.933 79 I HA 0.064 4.221 4.170 -0.022 0.000 0.306 79 I C -0.501 175.598 176.117 -0.030 0.000 1.516 79 I CA 0.074 61.352 61.300 -0.037 0.000 0.819 79 I CB -0.428 37.547 38.000 -0.042 0.000 2.085 79 I HN -0.257 7.820 8.210 -0.070 0.091 0.621 80 N N 1.351 120.036 118.700 -0.026 0.000 2.905 80 N HA -0.051 4.678 4.740 -0.018 0.000 0.237 80 N C -0.778 174.724 175.510 -0.013 0.000 1.017 80 N CA -0.018 53.019 53.050 -0.021 0.000 1.127 80 N CB 0.228 38.698 38.487 -0.028 0.000 1.608 80 N HN 0.125 8.488 8.380 -0.028 0.000 0.522 81 N N 0.000 118.691 118.700 -0.014 0.000 0.000 81 N HA 0.000 4.738 4.740 -0.004 0.000 0.000 81 N CA 0.000 53.045 53.050 -0.009 0.000 0.000 81 N CB 0.000 38.481 38.487 -0.010 0.000 0.000 81 N HN 0.000 8.368 8.380 -0.019 0.000 0.000