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 1xpv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALTLYQRDD CHLCDQAVEA LAQARAGAFF SVFIDDDAAL ESAYGLRVPV DATA SEQUENCE LRDPMGRELD WPFDAPRLRA WLDAAPHA 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 4.398 4.480 -0.137 0.000 0.000 1 M C 0.000 176.295 176.300 -0.009 0.000 0.000 1 M CA 0.000 55.183 55.300 -0.195 0.000 0.000 1 M CB 0.000 32.518 32.600 -0.137 0.000 0.000 2 A N -0.778 122.129 122.820 0.144 0.000 3.453 2 A HA 0.176 4.594 4.320 0.164 0.000 0.159 2 A C -1.050 176.662 177.584 0.214 0.000 1.974 2 A CA -0.424 51.762 52.037 0.249 0.000 1.121 2 A CB 0.921 20.157 19.000 0.393 0.000 1.879 2 A HN -0.490 7.779 8.150 0.200 0.000 0.752 3 L N -3.556 117.829 121.223 0.271 0.000 2.482 3 L HA 0.172 4.712 4.340 0.162 -0.103 0.242 3 L C 0.319 177.311 176.870 0.203 0.000 1.210 3 L CA 0.170 55.132 54.840 0.202 0.000 0.819 3 L CB 1.079 43.228 42.059 0.149 0.000 1.203 3 L HN 0.230 8.651 8.230 0.318 0.000 0.495 4 T N 0.417 115.020 114.554 0.081 0.000 3.548 4 T HA 0.451 5.043 4.350 0.021 -0.230 0.329 4 T C -1.822 172.774 174.700 -0.173 0.000 0.960 4 T CA 0.024 62.092 62.100 -0.053 0.000 1.041 4 T CB 1.426 70.219 68.868 -0.124 0.000 1.065 4 T HN -0.021 8.263 8.240 0.073 0.000 0.459 5 L N 8.382 129.478 121.223 -0.212 0.000 2.301 5 L HA 0.591 5.043 4.340 -0.126 -0.187 0.278 5 L C -1.813 174.916 176.870 -0.235 0.000 1.022 5 L CA -1.276 53.441 54.840 -0.204 0.000 0.854 5 L CB 1.695 43.591 42.059 -0.271 0.000 1.226 5 L HN -0.166 7.993 8.230 -0.117 0.000 0.429 6 Y N 7.304 127.486 120.300 -0.197 0.000 2.511 6 Y HA 0.067 4.684 4.550 -0.185 -0.179 0.332 6 Y C -0.498 175.266 175.900 -0.226 0.000 1.177 6 Y CA 1.058 59.011 58.100 -0.245 0.000 1.422 6 Y CB 0.300 38.476 38.460 -0.473 0.000 1.271 6 Y HN -0.231 8.058 8.280 0.016 0.000 0.550 7 Q N 1.099 120.871 119.800 -0.046 0.000 2.544 7 Q HA 0.447 4.746 4.340 -0.068 0.000 0.291 7 Q C -2.537 173.493 176.000 0.050 0.000 1.068 7 Q CA -2.190 53.585 55.803 -0.046 0.000 0.785 7 Q CB 4.476 33.168 28.738 -0.077 0.000 1.481 7 Q HN 0.652 8.884 8.270 -0.063 0.000 0.430 8 R N -0.289 120.249 120.500 0.062 0.000 2.869 8 R HA 0.312 4.762 4.340 0.184 0.000 0.263 8 R C -1.079 175.290 176.300 0.115 0.000 1.066 8 R CA -1.676 54.491 56.100 0.111 0.000 0.960 8 R CB 2.295 32.626 30.300 0.053 0.000 1.221 8 R HN -0.072 8.209 8.270 0.017 0.000 0.474 9 D N 0.065 120.526 120.400 0.102 0.000 2.461 9 D HA -0.197 4.498 4.640 0.091 0.000 0.231 9 D C 0.156 176.488 176.300 0.055 0.000 1.208 9 D CA 2.446 56.490 54.000 0.074 0.000 0.879 9 D CB 0.427 41.252 40.800 0.042 0.000 1.220 9 D HN 0.271 8.699 8.370 0.097 0.000 0.480 10 D N -0.663 119.766 120.400 0.049 0.000 10.830 10 D HA -0.351 4.312 4.640 0.039 0.000 0.342 10 D C -1.619 174.717 176.300 0.060 0.000 3.116 10 D CA 0.543 54.569 54.000 0.043 0.000 2.688 10 D CB 0.704 41.519 40.800 0.025 0.000 1.183 10 D HN 0.046 8.444 8.370 0.047 0.000 0.934 11 C N 3.814 123.157 119.300 0.073 0.000 2.319 11 C HA 0.279 4.778 4.460 0.065 0.000 0.323 11 C C -0.859 174.222 174.990 0.151 0.000 1.277 11 C CA -0.663 58.406 59.018 0.084 0.000 1.517 11 C CB 1.283 29.069 27.740 0.076 0.000 2.206 11 C HN 0.346 8.616 8.230 0.067 0.000 0.486 12 H N 6.721 125.784 119.070 -0.012 0.000 1.828 12 H HA -0.066 4.501 4.556 0.019 0.000 0.120 12 H C -0.350 174.963 175.328 -0.024 0.000 1.214 12 H CA 1.524 57.569 56.048 -0.004 0.000 0.860 12 H CB 0.774 30.533 29.762 -0.006 0.000 0.458 12 H HN 0.364 8.681 8.280 0.061 0.000 0.226 13 L N 1.025 122.177 121.223 -0.119 0.000 2.056 13 L HA -0.169 3.970 4.340 -0.335 0.000 0.207 13 L C 1.460 178.062 176.870 -0.447 0.000 1.078 13 L CA 2.928 57.558 54.840 -0.350 0.000 0.749 13 L CB 0.057 41.880 42.059 -0.394 0.000 0.901 13 L HN 0.366 8.621 8.230 0.041 0.000 0.433 14 C N -4.284 114.854 119.300 -0.269 0.000 2.464 14 C HA -0.318 3.990 4.460 -0.254 0.000 0.278 14 C C 1.228 176.200 174.990 -0.030 0.000 1.375 14 C CA 1.667 60.582 59.018 -0.171 0.000 1.761 14 C CB -0.847 26.827 27.740 -0.109 0.000 1.944 14 C HN 0.166 8.288 8.230 -0.180 0.000 0.509 15 D N 2.046 122.434 120.400 -0.021 0.000 2.092 15 D HA -0.401 4.263 4.640 0.041 0.000 0.193 15 D C 1.769 178.107 176.300 0.063 0.000 0.994 15 D CA 4.047 58.062 54.000 0.025 0.000 0.828 15 D CB -0.237 40.572 40.800 0.016 0.000 0.963 15 D HN 0.004 8.297 8.370 -0.047 0.048 0.450 16 Q N -1.493 118.356 119.800 0.083 0.000 2.181 16 Q HA -0.319 4.087 4.340 0.110 0.000 0.205 16 Q C 2.272 178.457 176.000 0.309 0.000 0.980 16 Q CA 2.829 58.745 55.803 0.189 0.000 0.862 16 Q CB -0.038 28.865 28.738 0.274 0.000 0.905 16 Q HN -0.481 7.794 8.270 0.009 0.000 0.429 17 A N 0.448 123.521 122.820 0.422 0.000 1.858 17 A HA -0.300 4.525 4.320 0.841 0.000 0.216 17 A C 1.966 179.630 177.584 0.133 0.000 1.190 17 A CA 3.098 55.441 52.037 0.510 0.000 0.617 17 A CB -0.596 18.704 19.000 0.501 0.000 0.827 17 A HN -0.704 7.514 8.150 0.306 0.115 0.443 18 V N -0.838 119.124 119.914 0.080 0.000 2.392 18 V HA -0.634 3.463 4.120 -0.039 0.000 0.249 18 V C 1.925 178.033 176.094 0.023 0.000 1.059 18 V CA 5.103 67.421 62.300 0.030 0.000 1.051 18 V CB -0.404 31.467 31.823 0.079 0.000 0.658 18 V HN 0.199 8.447 8.190 0.096 0.000 0.455 19 E N -0.185 120.042 120.200 0.046 0.000 2.058 19 E HA -0.424 3.943 4.350 0.028 0.000 0.194 19 E C 2.098 178.691 176.600 -0.011 0.000 0.997 19 E CA 3.701 60.119 56.400 0.029 0.000 0.801 19 E CB -0.173 29.554 29.700 0.046 0.000 0.746 19 E HN -0.253 8.050 8.360 0.077 0.103 0.450 20 A N -0.367 122.432 122.820 -0.033 0.000 1.933 20 A HA -0.226 4.043 4.320 -0.084 0.000 0.218 20 A C 2.447 179.920 177.584 -0.185 0.000 1.175 20 A CA 3.053 55.012 52.037 -0.130 0.000 0.628 20 A CB -0.753 18.105 19.000 -0.237 0.000 0.814 20 A HN -0.238 7.852 8.150 0.023 0.074 0.444 21 L N -0.750 120.355 121.223 -0.197 0.000 1.976 21 L HA -0.500 3.701 4.340 -0.231 0.000 0.209 21 L C 2.093 178.919 176.870 -0.073 0.000 1.071 21 L CA 3.667 58.396 54.840 -0.185 0.000 0.746 21 L CB -0.100 41.808 42.059 -0.253 0.000 0.890 21 L HN -0.051 7.986 8.230 -0.172 0.090 0.432 22 A N -1.605 121.203 122.820 -0.019 0.000 1.883 22 A HA -0.471 3.873 4.320 0.040 0.000 0.217 22 A C 2.257 179.835 177.584 -0.010 0.000 1.186 22 A CA 3.077 55.123 52.037 0.015 0.000 0.624 22 A CB -0.744 18.275 19.000 0.032 0.000 0.822 22 A HN 0.484 8.515 8.150 -0.014 0.111 0.444 23 Q N -1.509 118.275 119.800 -0.026 0.000 2.061 23 Q HA -0.314 4.016 4.340 -0.017 0.000 0.204 23 Q C 2.401 178.378 176.000 -0.039 0.000 0.984 23 Q CA 2.511 58.297 55.803 -0.029 0.000 0.846 23 Q CB 0.096 28.815 28.738 -0.032 0.000 0.902 23 Q HN 0.206 8.344 8.270 -0.031 0.114 0.421 24 A N -4.331 118.453 122.820 -0.061 0.000 2.172 24 A HA -0.177 4.112 4.320 -0.052 0.000 0.216 24 A C -0.625 176.931 177.584 -0.047 0.000 1.154 24 A CA 0.504 52.505 52.037 -0.061 0.000 0.701 24 A CB 0.256 19.201 19.000 -0.092 0.000 0.789 24 A HN 0.146 8.056 8.150 -0.082 0.191 0.465 25 R N -5.725 114.755 120.500 -0.034 0.000 3.531 25 R HA -0.389 4.044 4.340 -0.006 -0.097 0.280 25 R C -0.479 175.808 176.300 -0.022 0.000 1.130 25 R CA 0.753 56.840 56.100 -0.021 0.000 0.757 25 R CB -2.861 27.422 30.300 -0.029 0.000 1.218 25 R HN -0.255 7.853 8.270 -0.031 0.143 0.454 26 A N -2.116 120.696 122.820 -0.014 0.000 1.849 26 A HA -0.256 4.047 4.320 -0.028 0.000 0.217 26 A C -0.763 176.846 177.584 0.041 0.000 1.202 26 A CA 2.657 54.693 52.037 -0.000 0.000 0.629 26 A CB 0.445 19.437 19.000 -0.013 0.000 0.834 26 A HN -0.270 7.864 8.150 -0.022 0.003 0.447 27 G N -4.233 104.629 108.800 0.103 0.000 2.217 27 G HA2 -0.130 3.863 3.960 0.055 0.000 0.173 27 G HA3 -0.130 3.876 3.960 0.077 0.000 0.173 27 G C -1.732 173.267 174.900 0.165 0.000 1.324 27 G CA -0.676 44.483 45.100 0.099 0.000 1.225 27 G HN -0.177 8.195 8.290 0.136 0.000 0.494 28 A N 0.504 123.370 122.820 0.077 0.000 2.293 28 A HA 0.616 4.775 4.320 -0.268 0.000 0.302 28 A C -1.687 175.933 177.584 0.060 0.000 1.119 28 A CA -0.632 51.349 52.037 -0.093 0.000 0.823 28 A CB 1.269 20.163 19.000 -0.177 0.000 1.097 28 A HN 0.132 8.317 8.150 0.059 0.000 0.491 29 F N -2.897 116.941 119.950 -0.187 0.000 3.052 29 F HA 0.174 4.687 4.527 -0.023 0.000 0.323 29 F C -2.386 173.217 175.800 -0.328 0.000 1.178 29 F CA -0.866 57.057 58.000 -0.128 0.000 0.892 29 F CB 1.136 40.132 39.000 -0.007 0.000 1.416 29 F HN -0.283 7.456 8.300 -0.936 0.000 0.488 30 F N 0.504 120.570 119.950 0.194 0.000 2.469 30 F HA 0.347 4.844 4.527 -0.051 0.000 0.332 30 F C -0.362 175.474 175.800 0.061 0.000 1.103 30 F CA -1.054 56.972 58.000 0.044 0.000 0.979 30 F CB 2.344 41.345 39.000 0.003 0.000 1.137 30 F HN -0.192 8.533 8.300 0.707 0.000 0.463 31 S N 0.889 116.640 115.700 0.084 0.000 2.525 31 S HA 0.265 4.695 4.470 -0.067 0.000 0.290 31 S C -1.259 173.165 174.600 -0.294 0.000 1.152 31 S CA -0.701 57.426 58.200 -0.122 0.000 1.072 31 S CB 1.391 64.459 63.200 -0.219 0.000 1.027 31 S HN 0.231 8.555 8.310 0.023 0.000 0.500 32 V N 5.342 125.010 119.914 -0.410 0.000 2.588 32 V HA 0.284 4.292 4.120 -0.186 0.000 0.304 32 V C -1.854 174.073 176.094 -0.278 0.000 1.042 32 V CA -0.742 61.382 62.300 -0.293 0.000 0.877 32 V CB 3.017 34.694 31.823 -0.242 0.000 0.996 32 V HN -0.137 7.804 8.190 -0.415 0.000 0.425 33 F N 5.242 125.254 119.950 0.105 0.000 2.405 33 F HA 0.413 5.198 4.527 0.104 -0.196 0.355 33 F C 1.244 177.133 175.800 0.147 0.000 1.121 33 F CA -0.469 57.597 58.000 0.109 0.000 1.112 33 F CB 0.620 39.664 39.000 0.074 0.000 1.126 33 F HN 0.433 8.896 8.300 0.272 0.000 0.481 34 I N -2.146 118.603 120.570 0.298 0.000 3.059 34 I HA 0.082 4.408 4.170 0.261 0.000 0.270 34 I C -0.023 176.202 176.117 0.180 0.000 1.238 34 I CA 0.772 62.216 61.300 0.241 0.000 1.478 34 I CB 0.905 39.033 38.000 0.214 0.000 1.097 34 I HN -0.051 8.314 8.210 0.259 0.000 0.455 35 D N 1.544 122.057 120.400 0.188 0.000 2.541 35 D HA -0.211 4.485 4.640 0.094 0.000 0.231 35 D C -0.687 175.671 176.300 0.097 0.000 1.163 35 D CA 1.169 55.241 54.000 0.120 0.000 1.077 35 D CB -0.824 40.037 40.800 0.103 0.000 1.110 35 D HN -0.201 8.286 8.370 0.248 0.032 0.499 36 D N 1.050 121.504 120.400 0.091 0.000 2.404 36 D HA -0.093 4.575 4.640 0.048 0.000 0.754 36 D C -0.514 175.827 176.300 0.069 0.000 0.396 36 D CA 0.712 54.755 54.000 0.071 0.000 1.253 36 D CB 0.370 41.219 40.800 0.082 0.000 1.156 36 D HN 0.140 8.537 8.370 0.093 0.029 0.335 37 D N 2.994 123.447 120.400 0.089 0.000 2.441 37 D HA 0.323 4.998 4.640 0.057 0.000 0.231 37 D C -0.163 176.171 176.300 0.056 0.000 1.073 37 D CA -1.007 53.037 54.000 0.073 0.000 0.850 37 D CB 1.114 41.970 40.800 0.093 0.000 1.062 37 D HN -0.397 8.041 8.370 0.114 0.000 0.524 38 A N 5.560 128.401 122.820 0.035 0.000 1.978 38 A HA -0.403 3.932 4.320 0.026 0.000 0.220 38 A C 0.837 178.423 177.584 0.003 0.000 1.170 38 A CA 3.595 55.644 52.037 0.020 0.000 0.636 38 A CB 0.102 19.109 19.000 0.012 0.000 0.810 38 A HN 0.523 8.692 8.150 0.031 0.000 0.448 39 A N -2.048 120.772 122.820 -0.001 0.000 1.883 39 A HA -0.271 4.026 4.320 -0.038 0.000 0.217 39 A C 2.132 179.678 177.584 -0.064 0.000 1.186 39 A CA 2.677 54.697 52.037 -0.029 0.000 0.624 39 A CB -0.840 18.149 19.000 -0.019 0.000 0.822 39 A HN 0.171 8.317 8.150 0.011 0.011 0.444 40 L N -2.447 118.762 121.223 -0.024 0.000 2.109 40 L HA -0.389 3.831 4.340 -0.199 0.000 0.207 40 L C 2.358 179.226 176.870 -0.002 0.000 1.086 40 L CA 2.720 57.538 54.840 -0.037 0.000 0.760 40 L CB -0.407 41.720 42.059 0.114 0.000 0.910 40 L HN -0.568 7.588 8.230 0.022 0.088 0.437 41 E N 0.019 120.239 120.200 0.034 0.000 2.077 41 E HA -0.423 3.977 4.350 0.082 0.000 0.193 41 E C 2.504 179.105 176.600 0.002 0.000 0.989 41 E CA 3.441 59.866 56.400 0.042 0.000 0.800 41 E CB -0.411 29.313 29.700 0.039 0.000 0.746 41 E HN 0.018 8.315 8.360 0.038 0.085 0.452 42 S N -1.401 114.280 115.700 -0.032 0.000 2.383 42 S HA -0.247 4.206 4.470 -0.029 0.000 0.227 42 S C 0.954 175.496 174.600 -0.096 0.000 1.026 42 S CA 2.440 60.610 58.200 -0.049 0.000 0.981 42 S CB 0.107 63.279 63.200 -0.047 0.000 0.818 42 S HN 0.415 8.591 8.310 -0.030 0.115 0.472 43 A N 0.126 122.836 122.820 -0.182 0.000 1.873 43 A HA -0.131 4.038 4.320 -0.251 0.000 0.215 43 A C 0.827 178.202 177.584 -0.350 0.000 1.186 43 A CA 2.574 54.404 52.037 -0.344 0.000 0.616 43 A CB 0.172 18.833 19.000 -0.565 0.000 0.823 43 A HN -0.288 7.570 8.150 -0.176 0.186 0.442 44 Y N -4.224 116.000 120.300 -0.126 0.000 2.347 44 Y HA -0.097 4.382 4.550 -0.119 0.000 0.274 44 Y C 2.517 178.367 175.900 -0.084 0.000 1.124 44 Y CA 1.149 59.172 58.100 -0.129 0.000 1.208 44 Y CB 1.421 39.764 38.460 -0.194 0.000 1.142 44 Y HN 0.056 8.113 8.280 -0.164 0.124 0.506 45 G N -0.966 107.908 108.800 0.124 0.000 4.862 45 G HA2 -0.536 3.410 3.960 0.046 0.000 0.344 45 G HA3 -0.536 3.450 3.960 0.029 -0.008 0.344 45 G C 1.571 176.483 174.900 0.020 0.000 1.365 45 G CA 2.116 47.246 45.100 0.049 0.000 1.066 45 G HN -0.395 7.995 8.290 0.165 0.000 0.808 46 L N 2.118 123.348 121.223 0.012 0.000 2.209 46 L HA -0.027 4.290 4.340 -0.039 0.000 0.207 46 L C 1.173 178.014 176.870 -0.049 0.000 1.094 46 L CA 1.405 56.233 54.840 -0.020 0.000 0.790 46 L CB -0.110 41.946 42.059 -0.005 0.000 0.932 46 L HN 0.004 8.235 8.230 0.023 0.013 0.447 47 R N -2.756 117.749 120.500 0.008 0.000 3.081 47 R HA 0.048 4.358 4.340 -0.051 0.000 0.280 47 R C 0.311 176.543 176.300 -0.114 0.000 1.372 47 R CA -0.457 55.642 56.100 -0.003 0.000 1.242 47 R CB -1.293 29.077 30.300 0.117 0.000 1.316 47 R HN -0.392 7.809 8.270 0.061 0.106 0.585 48 V N 0.603 120.424 119.914 -0.156 0.000 2.282 48 V HA -0.269 3.714 4.120 -0.228 0.000 0.249 48 V C -0.898 175.025 176.094 -0.285 0.000 1.057 48 V CA 3.820 65.993 62.300 -0.213 0.000 1.032 48 V CB -1.581 30.161 31.823 -0.136 0.000 0.645 48 V HN -0.309 7.700 8.190 -0.133 0.102 0.447 49 P HA 0.154 4.628 4.420 -0.168 -0.155 0.241 49 P C -2.148 175.114 177.300 -0.063 0.000 1.760 49 P CA -0.456 62.496 63.100 -0.245 0.000 1.081 49 P CB -2.067 29.268 31.700 -0.608 0.000 1.975 50 V N 1.396 121.247 119.914 -0.106 0.000 2.448 50 V HA 0.182 4.327 4.120 0.042 0.000 0.295 50 V C -1.570 174.568 176.094 0.074 0.000 1.025 50 V CA -1.240 61.039 62.300 -0.035 0.000 0.859 50 V CB 3.384 35.083 31.823 -0.207 0.000 0.988 50 V HN 0.200 8.250 8.190 -0.174 0.036 0.431 51 L N 7.990 129.260 121.223 0.080 0.000 2.265 51 L HA 0.329 4.834 4.340 0.043 -0.140 0.288 51 L C -1.813 175.149 176.870 0.152 0.000 1.058 51 L CA -1.004 53.863 54.840 0.046 0.000 0.809 51 L CB 1.435 43.448 42.059 -0.077 0.000 1.179 51 L HN -0.155 8.117 8.230 0.071 0.000 0.429 52 R N 5.647 126.294 120.500 0.245 0.000 2.778 52 R HA 0.729 5.458 4.340 0.408 -0.144 0.277 52 R C -1.873 174.626 176.300 0.331 0.000 0.977 52 R CA -2.082 54.223 56.100 0.341 0.000 0.950 52 R CB 3.993 34.499 30.300 0.343 0.000 1.165 52 R HN 0.895 9.152 8.270 0.160 0.109 0.474 53 D N 4.076 124.664 120.400 0.313 0.000 2.374 53 D HA 0.473 5.210 4.640 0.162 0.000 0.239 53 D C -0.903 175.457 176.300 0.100 0.000 0.991 53 D CA -2.563 51.533 54.000 0.160 0.000 0.960 53 D CB 0.509 41.308 40.800 -0.001 0.000 1.284 53 D HN 0.207 8.774 8.370 0.329 0.000 0.512 54 P HA -0.026 4.418 4.420 0.040 0.000 0.227 54 P C 0.016 177.327 177.300 0.019 0.000 1.161 54 P CA 1.437 64.557 63.100 0.034 0.000 0.788 54 P CB 0.389 32.103 31.700 0.024 0.000 0.822 55 M N -2.349 117.251 119.600 0.000 0.000 2.117 55 M HA -0.090 4.382 4.480 -0.013 0.000 0.262 55 M C 0.742 177.050 176.300 0.013 0.000 1.065 55 M CA 1.248 56.540 55.300 -0.013 0.000 1.114 55 M CB 0.670 33.236 32.600 -0.057 0.000 1.361 55 M HN -0.520 7.733 8.290 -0.015 0.028 0.408 56 G N -3.292 105.534 108.800 0.043 0.000 2.441 56 G HA2 -0.214 3.799 3.960 0.087 0.000 0.139 56 G HA3 -0.214 3.778 3.960 0.052 0.000 0.139 56 G C -1.697 173.265 174.900 0.103 0.000 1.067 56 G CA -0.492 44.651 45.100 0.071 0.000 0.766 56 G HN -0.579 7.902 8.290 0.052 -0.160 0.484 57 R N -2.282 118.311 120.500 0.155 0.000 2.817 57 R HA 0.333 4.801 4.340 0.212 0.000 0.268 57 R C -2.476 174.090 176.300 0.443 0.000 1.027 57 R CA -1.788 54.466 56.100 0.256 0.000 0.928 57 R CB 4.001 34.430 30.300 0.215 0.000 1.228 57 R HN 0.157 8.675 8.270 0.157 -0.155 0.469 58 E N -1.848 118.649 120.200 0.495 0.000 2.416 58 E HA 0.993 5.792 4.350 0.464 -0.171 0.273 58 E C -1.860 174.795 176.600 0.093 0.000 0.935 58 E CA -1.534 55.090 56.400 0.373 0.000 0.784 58 E CB 4.153 33.989 29.700 0.226 0.000 1.301 58 E HN 0.091 8.705 8.360 0.423 0.000 0.454 59 L N 0.298 121.277 121.223 -0.407 0.000 2.362 59 L HA 0.390 4.314 4.340 -0.694 0.000 0.271 59 L C -1.622 175.089 176.870 -0.266 0.000 1.002 59 L CA -1.735 52.643 54.840 -0.769 0.000 0.818 59 L CB 3.083 44.090 42.059 -1.752 0.000 1.298 59 L HN 0.591 8.663 8.230 -0.264 0.000 0.420 60 D N 4.777 125.044 120.400 -0.221 0.000 2.449 60 D HA -0.097 4.479 4.640 -0.106 0.000 0.236 60 D C -0.006 176.083 176.300 -0.350 0.000 1.149 60 D CA 1.147 55.034 54.000 -0.189 0.000 0.878 60 D CB 0.706 41.379 40.800 -0.212 0.000 1.198 60 D HN 0.070 8.287 8.370 -0.256 0.000 0.446 61 W N 1.984 122.983 121.300 -0.501 0.000 2.333 61 W HA -0.130 4.244 4.660 -0.708 -0.138 0.316 61 W C -1.754 173.833 176.519 -1.553 0.000 1.215 61 W CA 0.877 57.750 57.345 -0.787 0.000 1.278 61 W CB -0.750 28.463 29.460 -0.412 0.000 1.154 61 W HN 0.282 8.438 8.180 -0.040 0.000 0.486 62 P HA -0.069 3.079 4.420 -2.119 0.000 0.275 62 P C -1.889 174.832 177.300 -0.965 0.000 1.276 62 P CA 0.247 62.387 63.100 -1.599 0.000 0.782 62 P CB -0.772 30.346 31.700 -0.970 0.000 0.851 63 F N 1.626 121.263 119.950 -0.521 0.000 3.016 63 F HA 0.303 4.670 4.527 -0.267 0.000 0.324 63 F C -2.076 173.577 175.800 -0.246 0.000 1.196 63 F CA -2.388 55.424 58.000 -0.313 0.000 0.929 63 F CB 0.625 39.462 39.000 -0.272 0.000 1.440 63 F HN -0.553 7.284 8.300 -0.771 0.000 0.505 64 D N -1.453 119.016 120.400 0.114 0.000 2.727 64 D HA 0.280 4.934 4.640 0.023 0.000 0.264 64 D C -0.068 176.194 176.300 -0.063 0.000 1.101 64 D CA -1.528 52.479 54.000 0.011 0.000 1.122 64 D CB 2.076 42.871 40.800 -0.008 0.000 1.390 64 D HN -0.363 8.064 8.370 0.095 0.000 0.606 65 A N -1.325 121.462 122.820 -0.055 0.000 1.874 65 A HA 0.132 4.385 4.320 -0.112 0.000 0.214 65 A C -0.966 176.587 177.584 -0.051 0.000 1.189 65 A CA 3.722 55.717 52.037 -0.070 0.000 0.615 65 A CB -1.624 17.349 19.000 -0.046 0.000 0.830 65 A HN 0.417 8.546 8.150 -0.034 0.000 0.443 66 P HA 0.004 4.417 4.420 -0.012 0.000 0.225 66 P C 1.559 178.864 177.300 0.008 0.000 1.156 66 P CA 1.880 64.974 63.100 -0.010 0.000 0.787 66 P CB -0.156 31.540 31.700 -0.007 0.000 0.802 67 R N -2.510 117.993 120.500 0.006 0.000 2.119 67 R HA -0.093 4.277 4.340 0.049 0.000 0.222 67 R C 2.109 178.443 176.300 0.056 0.000 1.088 67 R CA 2.836 58.956 56.100 0.034 0.000 0.984 67 R CB -0.318 29.999 30.300 0.028 0.000 0.884 67 R HN 0.240 8.396 8.270 -0.009 0.108 0.447 68 L N -1.045 120.164 121.223 -0.023 0.000 2.131 68 L HA -0.176 4.147 4.340 -0.028 0.000 0.206 68 L C 1.250 178.170 176.870 0.084 0.000 1.087 68 L CA 2.760 57.564 54.840 -0.061 0.000 0.767 68 L CB 0.077 41.923 42.059 -0.355 0.000 0.917 68 L HN -0.341 7.660 8.230 -0.063 0.191 0.441 69 R N -0.353 120.162 120.500 0.025 0.000 2.062 69 R HA -0.400 3.952 4.340 0.019 0.000 0.231 69 R C 1.607 177.939 176.300 0.054 0.000 1.136 69 R CA 3.185 59.300 56.100 0.023 0.000 0.948 69 R CB -0.409 29.882 30.300 -0.014 0.000 0.845 69 R HN 0.070 8.333 8.270 -0.013 0.000 0.430 70 A N -2.038 120.821 122.820 0.065 0.000 1.986 70 A HA -0.258 4.080 4.320 0.030 0.000 0.220 70 A C 2.093 179.742 177.584 0.108 0.000 1.171 70 A CA 2.777 54.854 52.037 0.067 0.000 0.640 70 A CB -0.950 18.089 19.000 0.065 0.000 0.811 70 A HN -0.116 7.957 8.150 0.054 0.110 0.451 71 W N -1.950 119.337 121.300 -0.022 0.000 2.453 71 W HA -0.304 4.358 4.660 0.004 0.000 0.289 71 W C 0.213 176.727 176.519 -0.009 0.000 1.215 71 W CA 3.595 60.936 57.345 -0.007 0.000 1.297 71 W CB 0.000 29.461 29.460 0.002 0.000 1.113 71 W HN -0.690 7.554 8.180 0.301 0.117 0.551 72 L N -2.596 118.666 121.223 0.065 0.000 2.005 72 L HA -0.507 3.657 4.340 -0.295 0.000 0.207 72 L C 2.284 179.060 176.870 -0.156 0.000 1.072 72 L CA 3.290 58.068 54.840 -0.103 0.000 0.744 72 L CB -0.590 41.480 42.059 0.019 0.000 0.895 72 L HN -1.023 7.212 8.230 0.203 0.117 0.433 73 D N -0.913 119.437 120.400 -0.083 0.000 2.190 73 D HA -0.329 4.284 4.640 -0.045 0.000 0.200 73 D C 0.908 177.155 176.300 -0.088 0.000 0.992 73 D CA 3.005 56.968 54.000 -0.062 0.000 0.854 73 D CB 0.083 40.862 40.800 -0.035 0.000 0.936 73 D HN 0.333 8.572 8.370 -0.041 0.107 0.462 74 A N -2.024 120.703 122.820 -0.155 0.000 2.032 74 A HA -0.191 4.064 4.320 -0.110 0.000 0.221 74 A C -0.534 176.932 177.584 -0.197 0.000 1.165 74 A CA 1.457 53.382 52.037 -0.186 0.000 0.645 74 A CB 0.307 19.136 19.000 -0.285 0.000 0.807 74 A HN -0.599 7.318 8.150 -0.167 0.133 0.453 75 A N -3.448 119.236 122.820 -0.227 0.000 2.435 75 A HA 0.458 4.698 4.320 -0.133 0.000 0.296 75 A C -3.120 174.431 177.584 -0.055 0.000 1.147 75 A CA -2.743 49.193 52.037 -0.169 0.000 0.775 75 A CB 0.862 19.706 19.000 -0.260 0.000 1.340 75 A HN 0.070 7.893 8.150 -0.256 0.173 0.427 76 P HA 0.098 4.563 4.420 0.075 0.000 0.279 76 P C -1.401 175.953 177.300 0.090 0.000 1.282 76 P CA -0.345 62.761 63.100 0.010 0.000 0.788 76 P CB 1.020 32.678 31.700 -0.071 0.000 1.139 77 H N -4.114 114.942 119.070 -0.023 0.000 2.931 77 H HA 0.391 4.948 4.556 0.002 0.000 0.331 77 H C -1.527 173.807 175.328 0.011 0.000 1.273 77 H CA -1.348 54.699 56.048 -0.002 0.000 1.171 77 H CB 0.979 30.742 29.762 0.001 0.000 1.898 77 H HN -0.013 7.995 8.280 -0.452 0.000 0.562 78 A N 0.000 122.886 122.820 0.111 0.000 2.254 78 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 78 A CA 0.000 52.067 52.037 0.049 0.000 0.836 78 A CB 0.000 19.018 19.000 0.030 0.000 0.831 78 A HN 0.000 8.270 8.150 0.200 0.000 0.486