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 1nre_1_A DATA FIRST_RESID 17 DATA SEQUENCE GEEFRMEKLN QLWEKAQRLH LPPVRLAELH ADLKIQERDE LAWKKLKLDG DATA SEQUENCE LDEDGEKEAR LIRNLNVILA KYGLDGKKDA R 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 4.005 3.960 0.076 0.000 0.244 17 G C 0.000 174.988 174.900 0.146 0.000 0.946 17 G CA 0.000 45.152 45.100 0.086 0.000 0.502 18 E N -0.643 119.640 120.200 0.137 0.000 2.145 18 E HA 0.263 4.815 4.350 0.294 -0.026 0.270 18 E C -0.925 175.755 176.600 0.132 0.000 0.906 18 E CA -0.892 55.625 56.400 0.195 0.000 0.761 18 E CB 1.329 31.117 29.700 0.147 0.000 1.116 18 E HN -0.256 8.162 8.360 0.096 0.000 0.408 19 E N 1.180 121.461 120.200 0.135 0.000 2.474 19 E HA 0.143 4.385 4.350 -0.180 0.000 0.195 19 E C -1.127 175.018 176.600 -0.759 0.000 1.039 19 E CA 0.178 56.397 56.400 -0.301 0.000 0.881 19 E CB 0.999 30.484 29.700 -0.358 0.000 0.970 19 E HN 0.312 8.951 8.360 0.392 -0.044 0.486 20 F N -1.810 118.122 119.950 -0.031 0.000 2.598 20 F HA 0.339 4.957 4.527 -0.090 -0.145 0.327 20 F C -0.131 175.660 175.800 -0.015 0.000 1.057 20 F CA -1.077 56.886 58.000 -0.061 0.000 0.957 20 F CB 2.333 41.282 39.000 -0.085 0.000 1.278 20 F HN -0.051 8.780 8.300 0.260 -0.375 0.484 21 R N -0.391 120.204 120.500 0.159 0.000 2.240 21 R HA -0.060 4.323 4.340 0.072 0.000 0.203 21 R C -0.101 176.260 176.300 0.101 0.000 1.011 21 R CA 1.278 57.435 56.100 0.096 0.000 1.007 21 R CB 0.453 30.794 30.300 0.068 0.000 0.911 21 R HN 0.279 8.655 8.270 0.175 0.000 0.468 22 M N -1.474 118.201 119.600 0.124 0.000 2.364 22 M HA 0.217 4.740 4.480 0.072 0.000 0.334 22 M C 0.473 176.819 176.300 0.077 0.000 1.107 22 M CA -1.478 53.873 55.300 0.084 0.000 0.988 22 M CB 1.855 34.495 32.600 0.068 0.000 1.673 22 M HN -0.606 7.748 8.290 0.170 0.038 0.441 23 E N 5.890 126.126 120.200 0.059 0.000 2.130 23 E HA -0.559 3.834 4.350 0.070 0.000 0.196 23 E C 1.265 177.878 176.600 0.022 0.000 0.998 23 E CA 4.508 60.939 56.400 0.051 0.000 0.806 23 E CB -0.322 29.401 29.700 0.039 0.000 0.738 23 E HN 0.760 9.153 8.360 0.055 0.000 0.459 24 K N -3.244 117.157 120.400 0.002 0.000 2.063 24 K HA -0.262 4.042 4.320 -0.026 0.000 0.208 24 K C 2.177 178.717 176.600 -0.099 0.000 1.048 24 K CA 2.852 59.118 56.287 -0.035 0.000 0.928 24 K CB -0.723 31.759 32.500 -0.031 0.000 0.713 24 K HN 0.130 8.374 8.250 0.015 0.015 0.442 25 L N -0.512 120.619 121.223 -0.153 0.000 2.044 25 L HA -0.332 3.701 4.340 -0.511 0.000 0.205 25 L C 2.288 178.938 176.870 -0.366 0.000 1.075 25 L CA 2.671 57.233 54.840 -0.463 0.000 0.747 25 L CB -0.666 41.039 42.059 -0.590 0.000 0.903 25 L HN -0.465 7.717 8.230 -0.079 0.000 0.435 26 N N -0.456 118.249 118.700 0.009 0.000 2.058 26 N HA -0.368 4.688 4.740 0.526 0.000 0.191 26 N C 2.531 178.124 175.510 0.138 0.000 1.037 26 N CA 3.632 56.832 53.050 0.250 0.000 0.848 26 N CB -0.433 38.195 38.487 0.235 0.000 1.021 26 N HN -0.222 8.189 8.380 0.053 0.000 0.422 27 Q N -0.305 119.525 119.800 0.050 0.000 2.096 27 Q HA -0.355 3.997 4.340 0.020 0.000 0.204 27 Q C 2.512 178.507 176.000 -0.009 0.000 0.982 27 Q CA 3.671 59.483 55.803 0.015 0.000 0.850 27 Q CB -0.055 28.684 28.738 0.002 0.000 0.901 27 Q HN 0.634 8.806 8.270 0.039 0.121 0.422 28 L N 0.810 122.010 121.223 -0.038 0.000 1.994 28 L HA -0.313 4.002 4.340 -0.042 0.000 0.208 28 L C 1.907 178.777 176.870 -0.001 0.000 1.071 28 L CA 4.412 59.221 54.840 -0.052 0.000 0.745 28 L CB 0.057 42.042 42.059 -0.122 0.000 0.892 28 L HN -0.041 8.044 8.230 -0.063 0.108 0.431 29 W N -1.158 120.005 121.300 -0.228 0.000 2.332 29 W HA -0.589 3.974 4.660 -0.162 0.000 0.321 29 W C 1.657 178.154 176.519 -0.035 0.000 1.219 29 W CA 2.919 60.193 57.345 -0.118 0.000 1.277 29 W CB 0.248 29.720 29.460 0.020 0.000 1.161 29 W HN 0.613 8.698 8.180 0.039 0.118 0.476 30 E N -1.945 118.172 120.200 -0.139 0.000 2.118 30 E HA -0.525 3.560 4.350 -0.441 0.000 0.195 30 E C 2.236 178.698 176.600 -0.231 0.000 0.992 30 E CA 3.445 59.690 56.400 -0.259 0.000 0.804 30 E CB -0.362 29.295 29.700 -0.071 0.000 0.741 30 E HN 0.450 8.767 8.360 0.117 0.113 0.458 31 K N -0.372 119.945 120.400 -0.137 0.000 2.026 31 K HA -0.329 3.930 4.320 -0.103 0.000 0.208 31 K C 2.097 178.609 176.600 -0.147 0.000 1.048 31 K CA 3.042 59.263 56.287 -0.111 0.000 0.929 31 K CB -0.060 32.405 32.500 -0.058 0.000 0.713 31 K HN 0.163 8.169 8.250 -0.086 0.192 0.439 32 A N -1.183 121.532 122.820 -0.175 0.000 1.892 32 A HA -0.439 3.824 4.320 -0.095 0.000 0.218 32 A C 2.135 179.558 177.584 -0.268 0.000 1.188 32 A CA 3.304 55.227 52.037 -0.191 0.000 0.631 32 A CB -0.780 18.077 19.000 -0.239 0.000 0.822 32 A HN 0.204 8.086 8.150 -0.156 0.174 0.447 33 Q N -1.902 117.638 119.800 -0.434 0.000 2.061 33 Q HA -0.426 3.673 4.340 -0.402 0.000 0.204 33 Q C 3.080 178.869 176.000 -0.353 0.000 0.984 33 Q CA 3.035 58.583 55.803 -0.426 0.000 0.846 33 Q CB -0.098 28.333 28.738 -0.511 0.000 0.902 33 Q HN -0.205 7.671 8.270 -0.536 0.072 0.421 34 R N 0.559 120.884 120.500 -0.291 0.000 2.105 34 R HA -0.288 3.855 4.340 -0.329 0.000 0.239 34 R C 2.047 178.218 176.300 -0.216 0.000 1.135 34 R CA 2.957 58.901 56.100 -0.261 0.000 0.967 34 R CB -0.125 30.090 30.300 -0.142 0.000 0.861 34 R HN -0.168 7.863 8.270 -0.268 0.077 0.442 35 L N -3.946 117.219 121.223 -0.097 0.000 2.622 35 L HA -0.158 4.275 4.340 0.155 0.000 0.233 35 L C -0.834 176.148 176.870 0.186 0.000 1.156 35 L CA 0.773 55.658 54.840 0.075 0.000 0.866 35 L CB -0.152 41.933 42.059 0.044 0.000 0.980 35 L HN -0.288 7.748 8.230 -0.125 0.120 0.448 36 H N -5.569 113.472 119.070 -0.048 0.000 2.839 36 H HA -0.377 4.149 4.556 -0.051 0.000 0.298 36 H C -0.697 174.619 175.328 -0.020 0.000 1.224 36 H CA 0.626 56.652 56.048 -0.037 0.000 1.144 36 H CB -3.586 26.163 29.762 -0.022 0.000 1.372 36 H HN -0.123 7.744 8.280 -0.327 0.217 0.408 37 L N -0.197 121.046 121.223 0.034 0.000 2.467 37 L HA -0.011 4.388 4.340 0.098 0.000 0.270 37 L C -1.376 175.526 176.870 0.054 0.000 1.205 37 L CA -1.059 53.819 54.840 0.062 0.000 0.828 37 L CB -0.203 41.882 42.059 0.044 0.000 1.101 37 L HN -0.801 7.404 8.230 -0.042 0.000 0.479 38 P HA 0.318 4.772 4.420 0.057 0.000 0.274 38 P C -1.097 176.251 177.300 0.080 0.000 1.246 38 P CA -1.973 61.170 63.100 0.071 0.000 0.795 38 P CB -0.509 31.235 31.700 0.074 0.000 1.006 39 P HA -0.213 4.261 4.420 0.090 0.000 0.218 39 P C 1.226 178.594 177.300 0.115 0.000 1.148 39 P CA 2.691 65.841 63.100 0.085 0.000 0.822 39 P CB -0.073 31.664 31.700 0.061 0.000 0.784 40 V N 0.327 120.305 119.914 0.106 0.000 2.307 40 V HA -0.229 3.956 4.120 0.108 0.000 0.245 40 V C 1.783 177.983 176.094 0.177 0.000 1.045 40 V CA 2.870 65.241 62.300 0.119 0.000 1.024 40 V CB -0.353 31.525 31.823 0.093 0.000 0.651 40 V HN -0.106 8.117 8.190 0.090 0.021 0.449 41 R N -1.531 119.092 120.500 0.205 0.000 2.092 41 R HA -0.282 4.311 4.340 0.421 0.000 0.231 41 R C 2.777 179.269 176.300 0.320 0.000 1.119 41 R CA 3.652 59.963 56.100 0.351 0.000 0.970 41 R CB -0.341 30.163 30.300 0.340 0.000 0.864 41 R HN 0.097 8.466 8.270 0.165 0.000 0.440 42 L N -1.668 119.701 121.223 0.243 0.000 2.093 42 L HA -0.301 4.279 4.340 0.400 0.000 0.208 42 L C 1.644 178.805 176.870 0.484 0.000 1.085 42 L CA 3.331 58.399 54.840 0.380 0.000 0.755 42 L CB -0.425 41.773 42.059 0.231 0.000 0.904 42 L HN 0.197 8.533 8.230 0.194 0.011 0.435 43 A N 0.344 123.338 122.820 0.290 0.000 1.855 43 A HA -0.387 4.027 4.320 0.156 0.000 0.215 43 A C 1.857 179.548 177.584 0.177 0.000 1.191 43 A CA 3.335 55.485 52.037 0.188 0.000 0.613 43 A CB -1.003 18.072 19.000 0.125 0.000 0.829 43 A HN 0.473 8.576 8.150 0.237 0.190 0.442 44 E N -1.154 119.168 120.200 0.204 0.000 2.058 44 E HA -0.373 4.074 4.350 0.161 0.000 0.194 44 E C 2.419 179.168 176.600 0.249 0.000 0.997 44 E CA 3.229 59.761 56.400 0.221 0.000 0.801 44 E CB 0.001 29.864 29.700 0.271 0.000 0.746 44 E HN 0.083 8.461 8.360 0.213 0.110 0.450 45 L N 0.626 121.989 121.223 0.234 0.000 1.989 45 L HA -0.401 3.905 4.340 -0.056 0.000 0.211 45 L C 1.386 178.234 176.870 -0.036 0.000 1.071 45 L CA 3.155 57.945 54.840 -0.083 0.000 0.749 45 L CB -0.507 41.282 42.059 -0.450 0.000 0.890 45 L HN 0.391 8.664 8.230 0.274 0.122 0.431 46 H N -0.492 118.466 119.070 -0.187 0.000 2.319 46 H HA -0.489 3.769 4.556 -0.498 0.000 0.297 46 H C 1.855 177.112 175.328 -0.119 0.000 1.097 46 H CA 4.482 60.285 56.048 -0.408 0.000 1.285 46 H CB 0.444 29.833 29.762 -0.622 0.000 1.368 46 H HN 0.440 8.687 8.280 0.139 0.116 0.495 47 A N -1.469 121.390 122.820 0.063 0.000 1.883 47 A HA -0.441 3.912 4.320 0.056 0.000 0.217 47 A C 2.132 179.733 177.584 0.028 0.000 1.186 47 A CA 3.582 55.651 52.037 0.054 0.000 0.624 47 A CB -0.808 18.236 19.000 0.074 0.000 0.822 47 A HN 0.065 8.278 8.150 0.106 0.000 0.444 48 D N -0.851 119.576 120.400 0.045 0.000 2.144 48 D HA -0.240 4.423 4.640 0.039 0.000 0.199 48 D C 2.673 178.955 176.300 -0.030 0.000 0.984 48 D CA 3.992 58.015 54.000 0.038 0.000 0.834 48 D CB -0.366 40.507 40.800 0.121 0.000 0.955 48 D HN -0.223 8.195 8.370 0.079 0.000 0.465 49 L N -0.834 120.323 121.223 -0.109 0.000 2.156 49 L HA -0.366 3.800 4.340 -0.290 0.000 0.208 49 L C 2.235 179.109 176.870 0.007 0.000 1.095 49 L CA 3.025 57.706 54.840 -0.264 0.000 0.770 49 L CB -0.364 41.274 42.059 -0.701 0.000 0.914 49 L HN 0.667 8.630 8.230 -0.111 0.200 0.439 50 K N -0.160 120.297 120.400 0.095 0.000 2.001 50 K HA -0.214 4.203 4.320 0.162 0.000 0.208 50 K C 2.661 179.287 176.600 0.044 0.000 1.048 50 K CA 2.011 58.347 56.287 0.082 0.000 0.932 50 K CB -0.724 31.764 32.500 -0.020 0.000 0.715 50 K HN 0.354 8.392 8.250 -0.004 0.209 0.437 51 I N -0.337 120.246 120.570 0.021 0.000 2.163 51 I HA -0.402 3.781 4.170 0.021 0.000 0.243 51 I C 2.196 178.321 176.117 0.014 0.000 1.085 51 I CA 2.691 64.002 61.300 0.018 0.000 1.347 51 I CB -1.456 36.553 38.000 0.015 0.000 1.044 51 I HN 0.517 8.630 8.210 0.016 0.107 0.408 52 Q N -0.720 119.075 119.800 -0.007 0.000 2.124 52 Q HA -0.334 3.989 4.340 -0.029 0.000 0.202 52 Q C 2.264 178.264 176.000 -0.001 0.000 0.977 52 Q CA 3.068 58.855 55.803 -0.028 0.000 0.850 52 Q CB -0.575 28.119 28.738 -0.073 0.000 0.901 52 Q HN 0.338 8.480 8.270 -0.015 0.118 0.429 53 E N 0.042 120.259 120.200 0.028 0.000 2.017 53 E HA -0.409 3.982 4.350 0.067 0.000 0.193 53 E C 1.956 178.604 176.600 0.079 0.000 0.997 53 E CA 3.366 59.815 56.400 0.082 0.000 0.804 53 E CB -0.072 29.745 29.700 0.195 0.000 0.757 53 E HN 0.155 8.317 8.360 0.030 0.216 0.448 54 R N -1.059 119.480 120.500 0.064 0.000 2.083 54 R HA -0.408 3.965 4.340 0.056 0.000 0.237 54 R C 2.228 178.575 176.300 0.078 0.000 1.137 54 R CA 3.666 59.801 56.100 0.058 0.000 0.951 54 R CB -0.089 30.235 30.300 0.039 0.000 0.851 54 R HN 0.185 8.490 8.270 0.059 0.000 0.434 55 D N -1.008 119.435 120.400 0.072 0.000 2.144 55 D HA -0.282 4.423 4.640 0.109 0.000 0.199 55 D C 2.743 179.150 176.300 0.178 0.000 0.984 55 D CA 4.463 58.523 54.000 0.099 0.000 0.834 55 D CB -0.240 40.587 40.800 0.045 0.000 0.955 55 D HN 0.215 8.509 8.370 0.051 0.106 0.465 56 E N 0.004 120.291 120.200 0.146 0.000 2.072 56 E HA -0.271 4.278 4.350 0.333 0.000 0.191 56 E C 2.708 179.499 176.600 0.318 0.000 0.985 56 E CA 3.301 59.853 56.400 0.253 0.000 0.801 56 E CB 0.129 29.905 29.700 0.127 0.000 0.750 56 E HN 0.053 8.266 8.360 0.087 0.199 0.452 57 L N -0.674 120.656 121.223 0.178 0.000 2.044 57 L HA -0.306 4.100 4.340 0.110 0.000 0.205 57 L C 2.186 179.111 176.870 0.092 0.000 1.075 57 L CA 3.661 58.571 54.840 0.116 0.000 0.747 57 L CB -0.560 41.543 42.059 0.074 0.000 0.903 57 L HN 0.299 8.613 8.230 0.139 0.000 0.435 58 A N -0.890 121.993 122.820 0.104 0.000 1.883 58 A HA -0.311 4.030 4.320 0.035 0.000 0.217 58 A C 1.805 179.442 177.584 0.088 0.000 1.186 58 A CA 3.029 55.113 52.037 0.077 0.000 0.624 58 A CB -0.892 18.162 19.000 0.089 0.000 0.822 58 A HN 0.377 8.594 8.150 0.112 0.000 0.444 59 W N -1.092 120.209 121.300 0.001 0.000 2.388 59 W HA -0.386 4.274 4.660 0.001 0.000 0.294 59 W C 1.504 178.023 176.519 0.001 0.000 1.212 59 W CA 3.673 61.018 57.345 0.001 0.000 1.271 59 W CB 0.115 29.575 29.460 -0.000 0.000 1.126 59 W HN 0.469 8.735 8.180 0.351 0.125 0.535 60 K N -0.526 119.715 120.400 -0.265 0.000 2.113 60 K HA -0.537 2.949 4.320 -1.389 0.000 0.208 60 K C 2.387 178.685 176.600 -0.503 0.000 1.047 60 K CA 4.087 59.995 56.287 -0.632 0.000 0.928 60 K CB -0.415 32.014 32.500 -0.120 0.000 0.716 60 K HN 0.300 8.491 8.250 0.230 0.197 0.446 61 K N -0.736 119.498 120.400 -0.276 0.000 2.032 61 K HA -0.323 3.893 4.320 -0.173 0.000 0.209 61 K C 2.092 178.534 176.600 -0.264 0.000 1.048 61 K CA 3.634 59.800 56.287 -0.202 0.000 0.927 61 K CB -0.178 32.258 32.500 -0.106 0.000 0.712 61 K HN -0.299 7.753 8.250 -0.173 0.094 0.441 62 L N -0.080 120.951 121.223 -0.321 0.000 1.970 62 L HA -0.444 3.796 4.340 -0.167 0.000 0.212 62 L C 2.240 178.879 176.870 -0.385 0.000 1.071 62 L CA 4.171 58.835 54.840 -0.293 0.000 0.751 62 L CB -0.207 41.698 42.059 -0.257 0.000 0.889 62 L HN -0.283 7.677 8.230 -0.305 0.088 0.432 63 K N -0.939 119.015 120.400 -0.743 0.000 2.063 63 K HA -0.307 3.819 4.320 -0.323 0.000 0.208 63 K C 3.039 179.434 176.600 -0.341 0.000 1.048 63 K CA 3.034 58.975 56.287 -0.576 0.000 0.928 63 K CB -0.040 31.792 32.500 -1.113 0.000 0.713 63 K HN 0.083 7.484 8.250 -1.234 0.109 0.442 64 L N -2.008 119.007 121.223 -0.346 0.000 2.109 64 L HA -0.255 3.986 4.340 -0.165 0.000 0.207 64 L C 2.215 179.001 176.870 -0.141 0.000 1.086 64 L CA 2.565 57.285 54.840 -0.200 0.000 0.760 64 L CB 0.006 41.954 42.059 -0.185 0.000 0.910 64 L HN 0.232 8.076 8.230 -0.455 0.113 0.437 65 D N -2.374 117.938 120.400 -0.147 0.000 2.234 65 D HA -0.055 4.538 4.640 -0.078 0.000 0.205 65 D C 1.013 177.266 176.300 -0.078 0.000 0.962 65 D CA 1.557 55.499 54.000 -0.096 0.000 0.855 65 D CB 1.134 41.879 40.800 -0.091 0.000 0.951 65 D HN 0.113 8.183 8.370 -0.191 0.186 0.500 66 G N -2.014 106.731 108.800 -0.092 0.000 2.237 66 G HA2 -0.307 3.620 3.960 -0.055 0.000 0.153 66 G HA3 -0.307 3.627 3.960 -0.043 0.000 0.153 66 G C -0.400 174.474 174.900 -0.042 0.000 1.039 66 G CA -0.223 44.843 45.100 -0.057 0.000 0.719 66 G HN -0.101 7.990 8.290 -0.132 0.120 0.491 67 L N -2.660 118.529 121.223 -0.057 0.000 2.316 67 L HA 0.136 4.470 4.340 -0.009 0.000 0.207 67 L C 0.328 177.213 176.870 0.025 0.000 1.070 67 L CA 1.095 55.923 54.840 -0.019 0.000 0.820 67 L CB 0.669 42.706 42.059 -0.037 0.000 0.992 67 L HN 0.217 8.272 8.230 -0.102 0.113 0.466 68 D N -1.163 119.260 120.400 0.038 0.000 3.179 68 D HA 0.132 4.858 4.640 0.143 0.000 0.267 68 D C 0.272 176.639 176.300 0.111 0.000 1.348 68 D CA -1.173 52.914 54.000 0.145 0.000 0.897 68 D CB -1.345 39.675 40.800 0.366 0.000 1.062 68 D HN -0.320 8.030 8.370 -0.033 0.000 0.494 69 E N -0.185 120.052 120.200 0.060 0.000 2.516 69 E HA -0.094 4.284 4.350 0.046 0.000 0.199 69 E C 0.124 176.756 176.600 0.054 0.000 1.069 69 E CA 1.875 58.303 56.400 0.047 0.000 0.876 69 E CB 0.072 29.787 29.700 0.025 0.000 0.843 69 E HN -0.234 8.085 8.360 0.046 0.069 0.530 70 D N -3.416 117.023 120.400 0.065 0.000 2.500 70 D HA 0.128 4.794 4.640 0.043 0.000 0.218 70 D C 0.068 176.404 176.300 0.060 0.000 1.140 70 D CA 0.253 54.285 54.000 0.053 0.000 0.830 70 D CB 1.318 42.143 40.800 0.041 0.000 1.055 70 D HN -0.334 8.004 8.370 0.078 0.079 0.512 71 G N -0.039 108.817 108.800 0.093 0.000 2.204 71 G HA2 -0.366 3.676 3.960 0.117 0.000 0.244 71 G HA3 -0.366 3.623 3.960 0.049 0.000 0.244 71 G C -0.369 174.558 174.900 0.046 0.000 1.062 71 G CA 0.373 45.519 45.100 0.078 0.000 0.798 71 G HN -0.554 7.796 8.290 0.123 0.014 0.496 72 E N -0.015 120.228 120.200 0.071 0.000 2.132 72 E HA 0.006 4.367 4.350 0.019 0.000 0.193 72 E C 1.138 177.765 176.600 0.044 0.000 0.951 72 E CA 1.061 57.488 56.400 0.044 0.000 0.843 72 E CB 0.664 30.395 29.700 0.052 0.000 0.807 72 E HN 0.395 9.089 8.360 0.107 -0.271 0.467 73 K N -1.905 118.567 120.400 0.121 0.000 2.097 73 K HA -0.211 4.166 4.320 0.095 0.000 0.205 73 K C 2.389 178.933 176.600 -0.093 0.000 1.050 73 K CA 2.516 58.892 56.287 0.150 0.000 0.938 73 K CB -0.018 32.720 32.500 0.397 0.000 0.718 73 K HN -0.315 8.297 8.250 0.173 -0.258 0.442 74 E N -0.811 119.245 120.200 -0.241 0.000 2.204 74 E HA -0.270 3.188 4.350 -1.487 0.000 0.194 74 E C 1.097 177.457 176.600 -0.400 0.000 0.989 74 E CA 2.805 58.723 56.400 -0.804 0.000 0.824 74 E CB -0.372 28.969 29.700 -0.598 0.000 0.756 74 E HN 0.084 9.022 8.360 0.108 -0.514 0.477 75 A N -0.809 121.898 122.820 -0.189 0.000 1.917 75 A HA -0.302 3.945 4.320 -0.122 0.000 0.219 75 A C 1.803 179.308 177.584 -0.131 0.000 1.182 75 A CA 3.111 55.074 52.037 -0.125 0.000 0.633 75 A CB -0.939 18.025 19.000 -0.060 0.000 0.819 75 A HN 0.364 8.305 8.150 -0.117 0.139 0.448 76 R N -1.781 118.642 120.500 -0.128 0.000 2.096 76 R HA -0.282 4.015 4.340 -0.072 0.000 0.235 76 R C 2.067 178.282 176.300 -0.140 0.000 1.127 76 R CA 3.426 59.465 56.100 -0.102 0.000 0.968 76 R CB -0.288 29.970 30.300 -0.070 0.000 0.861 76 R HN -0.566 7.625 8.270 -0.123 0.005 0.440 77 L N -1.313 119.767 121.223 -0.239 0.000 2.023 77 L HA -0.265 4.134 4.340 -0.179 -0.167 0.205 77 L C 2.506 179.253 176.870 -0.205 0.000 1.073 77 L CA 2.845 57.532 54.840 -0.256 0.000 0.745 77 L CB -0.013 41.765 42.059 -0.470 0.000 0.900 77 L HN -0.791 7.130 8.230 -0.318 0.119 0.435 78 I N -1.413 119.023 120.570 -0.223 0.000 2.208 78 I HA -0.604 3.480 4.170 -0.144 0.000 0.245 78 I C 1.920 177.977 176.117 -0.100 0.000 1.097 78 I CA 4.598 65.807 61.300 -0.151 0.000 1.363 78 I CB -0.442 37.472 38.000 -0.143 0.000 1.051 78 I HN 0.671 8.598 8.210 -0.284 0.112 0.413 79 R N -0.718 119.726 120.500 -0.093 0.000 2.066 79 R HA -0.393 3.916 4.340 -0.053 0.000 0.232 79 R C 2.311 178.579 176.300 -0.053 0.000 1.131 79 R CA 4.299 60.361 56.100 -0.062 0.000 0.955 79 R CB -0.152 30.115 30.300 -0.056 0.000 0.851 79 R HN 0.504 8.593 8.270 -0.111 0.114 0.432 80 N N 0.240 118.904 118.700 -0.060 0.000 2.104 80 N HA -0.293 4.432 4.740 -0.025 0.000 0.190 80 N C 2.009 177.501 175.510 -0.031 0.000 1.024 80 N CA 3.586 56.612 53.050 -0.040 0.000 0.853 80 N CB -0.429 38.029 38.487 -0.048 0.000 1.008 80 N HN 0.312 8.521 8.380 -0.078 0.124 0.424 81 L N 0.539 121.731 121.223 -0.053 0.000 1.994 81 L HA -0.347 3.976 4.340 -0.028 0.000 0.208 81 L C 1.436 178.297 176.870 -0.015 0.000 1.071 81 L CA 3.440 58.257 54.840 -0.039 0.000 0.745 81 L CB -1.067 40.950 42.059 -0.069 0.000 0.892 81 L HN 0.652 8.718 8.230 -0.078 0.117 0.431 82 N N -0.340 118.343 118.700 -0.029 0.000 2.137 82 N HA -0.371 4.361 4.740 -0.014 0.000 0.190 82 N C 2.742 178.244 175.510 -0.013 0.000 1.017 82 N CA 3.687 56.725 53.050 -0.020 0.000 0.859 82 N CB -0.071 38.398 38.487 -0.031 0.000 1.002 82 N HN -0.069 8.284 8.380 -0.045 0.000 0.428 83 V N 0.723 120.628 119.914 -0.015 0.000 2.295 83 V HA -0.419 3.680 4.120 -0.034 0.000 0.246 83 V C 1.809 177.899 176.094 -0.007 0.000 1.049 83 V CA 3.964 66.253 62.300 -0.020 0.000 1.024 83 V CB -0.419 31.395 31.823 -0.015 0.000 0.648 83 V HN 0.312 8.283 8.190 -0.020 0.207 0.447 84 I N 0.018 120.625 120.570 0.062 0.000 2.113 84 I HA -0.596 3.749 4.170 0.291 0.000 0.238 84 I C 2.090 178.349 176.117 0.237 0.000 1.070 84 I CA 4.839 66.275 61.300 0.227 0.000 1.332 84 I CB 0.059 38.186 38.000 0.211 0.000 1.044 84 I HN 0.075 8.236 8.210 0.045 0.075 0.402 85 L N -2.214 119.090 121.223 0.136 0.000 2.187 85 L HA -0.442 3.993 4.340 0.158 0.000 0.213 85 L C 2.393 179.286 176.870 0.038 0.000 1.100 85 L CA 2.894 57.796 54.840 0.102 0.000 0.765 85 L CB -1.017 41.069 42.059 0.044 0.000 0.904 85 L HN 0.550 8.719 8.230 0.087 0.113 0.437 86 A N -1.524 121.287 122.820 -0.015 0.000 2.016 86 A HA -0.144 4.153 4.320 -0.039 0.000 0.217 86 A C 1.125 178.622 177.584 -0.144 0.000 1.162 86 A CA 2.323 54.324 52.037 -0.060 0.000 0.662 86 A CB -0.556 18.410 19.000 -0.056 0.000 0.812 86 A HN 0.210 8.121 8.150 -0.007 0.235 0.450 87 K N -2.287 117.940 120.400 -0.288 0.000 2.186 87 K HA -0.161 3.922 4.320 -0.396 0.000 0.202 87 K C 1.058 177.205 176.600 -0.754 0.000 1.052 87 K CA 2.090 58.009 56.287 -0.615 0.000 0.965 87 K CB 0.813 32.727 32.500 -0.977 0.000 0.746 87 K HN -0.208 7.787 8.250 -0.224 0.121 0.457 88 Y N -5.614 114.700 120.300 0.023 0.000 2.430 88 Y HA 0.108 4.678 4.550 0.032 0.000 0.254 88 Y C -0.358 175.552 175.900 0.016 0.000 1.088 88 Y CA -0.203 57.914 58.100 0.027 0.000 1.267 88 Y CB 0.877 39.361 38.460 0.039 0.000 1.204 88 Y HN -0.249 7.907 8.280 -0.206 0.000 0.515 89 G N 0.151 109.015 108.800 0.106 0.000 2.295 89 G HA2 -0.322 3.753 3.960 0.041 0.000 0.287 89 G HA3 -0.322 3.667 3.960 0.049 0.000 0.287 89 G C 0.114 175.063 174.900 0.082 0.000 1.055 89 G CA 0.779 45.919 45.100 0.066 0.000 0.922 89 G HN -0.070 8.144 8.290 0.067 0.116 0.503 90 L N -2.982 118.304 121.223 0.105 0.000 2.049 90 L HA -0.133 4.243 4.340 0.060 0.000 0.203 90 L C -0.085 176.806 176.870 0.035 0.000 1.074 90 L CA 2.006 56.887 54.840 0.068 0.000 0.749 90 L CB 0.922 43.024 42.059 0.072 0.000 0.907 90 L HN -0.831 7.483 8.230 0.139 0.000 0.439 91 D N -5.150 115.268 120.400 0.030 0.000 3.010 91 D HA 0.064 4.710 4.640 0.010 0.000 0.347 91 D C -0.521 175.785 176.300 0.010 0.000 1.340 91 D CA 0.338 54.346 54.000 0.013 0.000 0.858 91 D CB -0.687 40.115 40.800 0.004 0.000 1.111 91 D HN -0.329 8.065 8.370 0.040 0.000 0.482 92 G N -1.657 107.151 108.800 0.013 0.000 3.508 92 G HA2 0.143 4.104 3.960 0.002 0.000 0.172 92 G HA3 0.143 4.106 3.960 0.005 0.000 0.172 92 G C -1.259 173.645 174.900 0.006 0.000 1.231 92 G CA 0.147 45.251 45.100 0.006 0.000 1.218 92 G HN -0.424 7.877 8.290 0.019 0.000 0.709 93 K N 2.487 122.889 120.400 0.004 0.000 2.185 93 K HA 0.140 4.461 4.320 0.002 0.000 0.271 93 K C -0.687 175.917 176.600 0.007 0.000 1.013 93 K CA 0.182 56.470 56.287 0.003 0.000 0.943 93 K CB 0.589 33.087 32.500 -0.002 0.000 0.998 93 K HN 0.172 8.423 8.250 0.002 0.000 0.468 94 K N 0.180 120.584 120.400 0.007 0.000 3.147 94 K HA 0.163 4.491 4.320 0.013 0.000 0.190 94 K C -1.137 175.467 176.600 0.007 0.000 1.094 94 K CA 0.305 56.598 56.287 0.011 0.000 1.024 94 K CB 0.269 32.778 32.500 0.015 0.000 0.700 94 K HN 0.042 8.295 8.250 0.005 0.000 0.424 95 D N -0.092 120.310 120.400 0.003 0.000 3.136 95 D HA 0.325 4.965 4.640 0.001 0.000 0.254 95 D C 0.269 176.568 176.300 -0.001 0.000 1.563 95 D CA 1.360 55.360 54.000 0.001 0.000 1.225 95 D CB 0.927 41.727 40.800 -0.000 0.000 1.079 95 D HN 0.002 8.373 8.370 0.002 0.000 0.314 96 A N -1.771 121.048 122.820 -0.002 0.000 1.773 96 A HA 0.209 4.527 4.320 -0.003 0.000 0.210 96 A C -0.584 176.997 177.584 -0.005 0.000 1.775 96 A CA 0.455 52.490 52.037 -0.003 0.000 1.157 96 A CB 0.488 19.486 19.000 -0.004 0.000 1.119 96 A HN 0.052 8.201 8.150 -0.002 0.000 0.501 97 R N 0.000 120.496 120.500 -0.006 0.000 0.000 97 R HA 0.000 4.334 4.340 -0.010 0.000 0.000 97 R CA 0.000 56.095 56.100 -0.008 0.000 0.000 97 R CB 0.000 30.295 30.300 -0.008 0.000 0.000 97 R HN 0.000 8.267 8.270 -0.005 0.000 0.000