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 1fd8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEIKHYQFN VVMTCSGCSG AVNKVLTKLE PDVSKIDISL EKQLVDVYTT DATA SEQUENCE LPYDFILEKI KKTGKEVRSG KQL 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 4.486 4.480 0.011 0.000 0.000 1 M C 0.000 176.307 176.300 0.012 0.000 0.000 1 M CA 0.000 55.305 55.300 0.009 0.000 0.000 1 M CB 0.000 32.606 32.600 0.010 0.000 0.000 2 A N 0.585 123.417 122.820 0.020 0.000 2.612 2 A HA 0.341 4.678 4.320 0.028 0.000 0.293 2 A C -1.853 175.753 177.584 0.038 0.000 1.075 2 A CA 0.072 52.127 52.037 0.031 0.000 0.680 2 A CB 1.141 20.164 19.000 0.037 0.000 1.279 2 A HN 0.327 8.490 8.150 0.022 0.000 0.411 3 E N 0.032 120.257 120.200 0.043 0.000 2.250 3 E HA 0.218 4.593 4.350 0.043 0.000 0.269 3 E C -1.095 175.546 176.600 0.068 0.000 1.018 3 E CA -1.205 55.222 56.400 0.045 0.000 0.873 3 E CB 1.848 31.566 29.700 0.031 0.000 1.134 3 E HN 0.168 8.555 8.360 0.045 0.000 0.403 4 I N 1.412 122.027 120.570 0.075 0.000 2.396 4 I HA -0.136 4.152 4.170 0.141 -0.033 0.289 4 I C -0.481 175.677 176.117 0.069 0.000 1.056 4 I CA 0.830 62.195 61.300 0.108 0.000 1.365 4 I CB -0.044 38.028 38.000 0.121 0.000 1.407 4 I HN 0.336 8.584 8.210 0.063 0.000 0.509 5 K N 8.322 128.734 120.400 0.020 0.000 2.221 5 K HA 0.355 4.600 4.320 -0.126 0.000 0.243 5 K C -1.824 174.595 176.600 -0.301 0.000 0.968 5 K CA -2.261 53.911 56.287 -0.192 0.000 0.846 5 K CB 2.424 34.696 32.500 -0.380 0.000 1.141 5 K HN 0.855 9.054 8.250 0.105 0.114 0.434 6 H N 2.850 121.577 119.070 -0.572 0.000 2.597 6 H HA 0.398 4.585 4.556 -0.821 -0.123 0.303 6 H C -1.274 173.575 175.328 -0.799 0.000 1.057 6 H CA -2.643 52.959 56.048 -0.744 0.000 1.261 6 H CB 0.275 29.609 29.762 -0.713 0.000 1.397 6 H HN 0.657 8.605 8.280 -0.394 0.095 0.461 7 Y N 6.319 126.567 120.300 -0.085 0.000 2.376 7 Y HA 0.380 4.833 4.550 -0.366 -0.123 0.325 7 Y C -1.217 174.448 175.900 -0.390 0.000 1.199 7 Y CA -0.789 57.142 58.100 -0.281 0.000 1.206 7 Y CB 2.537 40.937 38.460 -0.100 0.000 1.229 7 Y HN 1.175 9.349 8.280 -0.005 0.103 0.480 8 Q N 0.857 120.321 119.800 -0.559 0.000 2.323 8 Q HA 0.781 5.156 4.340 -0.201 -0.156 0.271 8 Q C -1.895 173.699 176.000 -0.677 0.000 1.048 8 Q CA -1.461 54.086 55.803 -0.426 0.000 0.792 8 Q CB 4.267 32.889 28.738 -0.193 0.000 1.280 8 Q HN 0.856 8.769 8.270 -0.596 0.000 0.441 9 F N 3.304 123.341 119.950 0.144 0.000 2.577 9 F HA 0.531 5.261 4.527 0.130 -0.124 0.318 9 F C -1.214 174.631 175.800 0.074 0.000 1.065 9 F CA -2.112 55.954 58.000 0.110 0.000 0.929 9 F CB 4.008 43.053 39.000 0.075 0.000 1.237 9 F HN 1.139 9.391 8.300 0.099 0.107 0.468 10 N N 1.932 120.768 118.700 0.226 0.000 2.511 10 N HA 0.368 5.344 4.740 0.129 -0.159 0.249 10 N C -2.192 173.390 175.510 0.120 0.000 0.971 10 N CA -0.321 52.813 53.050 0.140 0.000 0.938 10 N CB 2.844 41.387 38.487 0.094 0.000 1.131 10 N HN 0.704 9.231 8.380 0.244 0.000 0.505 11 V N 4.961 124.934 119.914 0.099 0.000 2.581 11 V HA 0.422 4.683 4.120 0.041 -0.117 0.303 11 V C -0.664 175.452 176.094 0.036 0.000 1.041 11 V CA -2.806 59.525 62.300 0.052 0.000 0.907 11 V CB 3.219 35.059 31.823 0.027 0.000 0.994 11 V HN -0.337 7.920 8.190 0.111 0.000 0.442 12 V N 9.455 129.381 119.914 0.020 0.000 1.956 12 V HA -0.081 4.162 4.120 0.022 -0.110 0.248 12 V C -0.522 175.579 176.094 0.011 0.000 1.615 12 V CA 0.316 62.625 62.300 0.016 0.000 1.558 12 V CB -2.670 29.158 31.823 0.009 0.000 1.529 12 V HN 0.677 8.875 8.190 0.012 0.000 0.505 13 M N 4.695 124.305 119.600 0.017 0.000 3.596 13 M HA 0.065 4.549 4.480 0.006 0.000 0.219 13 M C -0.503 175.805 176.300 0.012 0.000 1.471 13 M CA 0.312 55.620 55.300 0.013 0.000 1.644 13 M CB -2.701 29.911 32.600 0.020 0.000 1.083 13 M HN 0.102 8.364 8.290 0.025 0.044 0.579 14 T N 1.897 116.456 114.554 0.008 0.000 3.031 14 T HA 0.058 4.414 4.350 0.011 0.000 0.254 14 T C 0.696 175.399 174.700 0.005 0.000 1.060 14 T CA 0.794 62.899 62.100 0.008 0.000 1.135 14 T CB 0.851 69.723 68.868 0.007 0.000 0.896 14 T HN -0.302 7.886 8.240 0.006 0.056 0.472 15 C N 1.807 121.109 119.300 0.003 0.000 2.466 15 C HA 0.240 4.701 4.460 0.002 0.000 0.379 15 C C 1.043 176.034 174.990 0.001 0.000 1.251 15 C CA -2.521 56.497 59.018 0.001 0.000 2.263 15 C CB 1.201 28.939 27.740 -0.002 0.000 2.511 15 C HN -0.290 7.941 8.230 0.002 0.000 0.573 16 S N 5.186 120.887 115.700 0.002 0.000 4.053 16 S HA -0.049 4.423 4.470 0.004 0.000 0.184 16 S C -0.192 174.407 174.600 -0.001 0.000 1.324 16 S CA 1.310 59.511 58.200 0.002 0.000 0.956 16 S CB -2.023 61.179 63.200 0.002 0.000 1.503 16 S HN 0.457 8.768 8.310 0.001 0.000 0.440 17 G N 1.800 110.599 108.800 -0.002 0.000 3.680 17 G HA2 0.130 4.087 3.960 -0.005 0.000 0.211 17 G HA3 0.130 4.086 3.960 -0.007 0.000 0.211 17 G C 0.250 175.146 174.900 -0.008 0.000 1.509 17 G CA 1.327 46.424 45.100 -0.005 0.000 0.868 17 G HN 0.289 8.510 8.290 -0.001 0.069 0.759 18 C N 2.619 121.913 119.300 -0.009 0.000 2.401 18 C HA -0.346 4.103 4.460 -0.019 0.000 0.276 18 C C 1.564 176.548 174.990 -0.010 0.000 1.233 18 C CA 1.616 60.626 59.018 -0.013 0.000 1.753 18 C CB -1.673 26.059 27.740 -0.013 0.000 2.029 18 C HN -0.072 8.154 8.230 -0.008 0.000 0.478 19 S N 2.768 118.467 115.700 -0.001 0.000 2.368 19 S HA -0.423 4.052 4.470 0.008 0.000 0.226 19 S C 2.361 176.962 174.600 0.002 0.000 1.044 19 S CA 2.988 61.191 58.200 0.005 0.000 1.062 19 S CB -0.897 62.309 63.200 0.010 0.000 0.931 19 S HN -0.071 8.230 8.310 0.000 0.009 0.440 20 G N 0.850 109.650 108.800 -0.001 0.000 2.418 20 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 20 G HA3 -0.304 3.664 3.960 -0.004 -0.009 0.217 20 G C 0.587 175.482 174.900 -0.010 0.000 1.158 20 G CA 1.511 46.609 45.100 -0.003 0.000 0.771 20 G HN -0.295 7.910 8.290 -0.001 0.085 0.545 21 A N 2.403 125.214 122.820 -0.015 0.000 1.877 21 A HA -0.214 4.092 4.320 -0.024 0.000 0.216 21 A C 2.180 179.744 177.584 -0.032 0.000 1.186 21 A CA 2.862 54.884 52.037 -0.025 0.000 0.620 21 A CB -0.715 18.267 19.000 -0.029 0.000 0.822 21 A HN -0.008 7.941 8.150 -0.013 0.193 0.443 22 V N -0.512 119.383 119.914 -0.032 0.000 2.255 22 V HA -0.690 3.394 4.120 -0.060 0.000 0.247 22 V C 1.909 177.989 176.094 -0.023 0.000 1.051 22 V CA 4.869 67.146 62.300 -0.039 0.000 1.018 22 V CB -0.233 31.571 31.823 -0.032 0.000 0.641 22 V HN 0.486 8.553 8.190 -0.025 0.109 0.445 23 N N -1.346 117.350 118.700 -0.007 0.000 2.061 23 N HA -0.405 4.342 4.740 0.011 0.000 0.193 23 N C 2.122 177.630 175.510 -0.003 0.000 1.030 23 N CA 3.626 56.677 53.050 0.003 0.000 0.856 23 N CB 0.029 38.521 38.487 0.008 0.000 1.023 23 N HN 0.001 8.378 8.380 -0.005 0.000 0.424 24 K N -0.748 119.646 120.400 -0.011 0.000 2.063 24 K HA -0.323 3.992 4.320 -0.008 0.000 0.208 24 K C 2.582 179.170 176.600 -0.020 0.000 1.048 24 K CA 2.809 59.088 56.287 -0.014 0.000 0.928 24 K CB -0.231 32.258 32.500 -0.018 0.000 0.713 24 K HN 0.029 8.093 8.250 -0.013 0.178 0.442 25 V N -0.344 119.550 119.914 -0.034 0.000 2.392 25 V HA -0.435 3.656 4.120 -0.049 0.000 0.249 25 V C 2.583 178.660 176.094 -0.028 0.000 1.059 25 V CA 3.751 66.022 62.300 -0.048 0.000 1.051 25 V CB -0.098 31.676 31.823 -0.082 0.000 0.658 25 V HN -0.075 8.011 8.190 -0.037 0.082 0.455 26 L N -0.176 121.040 121.223 -0.012 0.000 2.046 26 L HA -0.433 3.918 4.340 0.019 0.000 0.208 26 L C 1.920 178.802 176.870 0.020 0.000 1.077 26 L CA 3.175 58.023 54.840 0.014 0.000 0.747 26 L CB -0.890 41.187 42.059 0.029 0.000 0.896 26 L HN 0.245 8.317 8.230 -0.014 0.150 0.432 27 T N -0.536 114.024 114.554 0.011 0.000 2.822 27 T HA -0.335 4.243 4.350 0.018 -0.218 0.270 27 T C 1.499 176.208 174.700 0.014 0.000 1.064 27 T CA 3.165 65.273 62.100 0.013 0.000 1.131 27 T CB -0.546 68.326 68.868 0.006 0.000 0.858 27 T HN 0.102 8.279 8.240 0.005 0.066 0.483 28 K N -0.849 119.557 120.400 0.010 0.000 2.167 28 K HA -0.072 4.258 4.320 0.017 0.000 0.203 28 K C 0.971 177.593 176.600 0.037 0.000 1.052 28 K CA 1.756 58.052 56.287 0.016 0.000 0.956 28 K CB 0.355 32.857 32.500 0.003 0.000 0.735 28 K HN -0.502 7.585 8.250 0.002 0.164 0.451 29 L N -1.306 119.944 121.223 0.044 0.000 2.418 29 L HA -0.129 4.267 4.340 0.093 0.000 0.218 29 L C 1.224 178.136 176.870 0.071 0.000 1.125 29 L CA 1.350 56.235 54.840 0.074 0.000 0.835 29 L CB -0.582 41.528 42.059 0.084 0.000 0.953 29 L HN -0.274 7.861 8.230 0.030 0.113 0.454 30 E N 0.888 121.120 120.200 0.054 0.000 2.095 30 E HA -0.272 4.113 4.350 0.057 0.000 0.212 30 E C -1.145 175.484 176.600 0.049 0.000 1.044 30 E CA 4.673 61.103 56.400 0.049 0.000 0.857 30 E CB -1.726 27.995 29.700 0.035 0.000 0.764 30 E HN 0.269 8.631 8.360 0.045 0.025 0.462 31 P HA -0.006 4.435 4.420 0.035 0.000 0.225 31 P C -1.773 175.555 177.300 0.046 0.000 1.768 31 P CA -0.001 63.122 63.100 0.039 0.000 0.943 31 P CB -1.423 30.296 31.700 0.032 0.000 1.936 32 D N -0.437 119.997 120.400 0.057 0.000 1.478 32 D HA -0.050 4.621 4.640 0.052 0.000 0.685 32 D C -0.107 176.243 176.300 0.085 0.000 0.911 32 D CA 0.904 54.943 54.000 0.064 0.000 1.182 32 D CB 1.758 42.599 40.800 0.068 0.000 2.087 32 D HN 0.074 8.394 8.370 0.060 0.086 0.404 33 V N 0.938 120.912 119.914 0.100 0.000 2.843 33 V HA -0.297 3.917 4.120 0.156 0.000 0.305 33 V C -0.401 175.758 176.094 0.107 0.000 1.065 33 V CA 1.023 63.400 62.300 0.128 0.000 1.116 33 V CB 0.360 32.263 31.823 0.134 0.000 0.968 33 V HN 0.110 8.355 8.190 0.091 0.000 0.487 34 S N 5.300 121.078 115.700 0.130 0.000 2.412 34 S HA 0.052 4.559 4.470 0.062 0.000 0.223 34 S C -0.140 174.493 174.600 0.055 0.000 1.048 34 S CA 1.578 59.831 58.200 0.089 0.000 0.954 34 S CB 1.419 64.680 63.200 0.103 0.000 0.840 34 S HN 0.664 9.082 8.310 0.180 0.000 0.503 35 K N -1.423 119.034 120.400 0.095 0.000 2.556 35 K HA 0.291 4.606 4.320 -0.008 0.000 0.274 35 K C -2.401 174.294 176.600 0.158 0.000 0.966 35 K CA -0.498 55.794 56.287 0.009 0.000 0.865 35 K CB 3.753 36.089 32.500 -0.272 0.000 1.444 35 K HN -0.600 7.772 8.250 0.202 0.000 0.433 36 I N -2.945 117.688 120.570 0.105 0.000 2.865 36 I HA 0.939 5.404 4.170 0.274 -0.131 0.302 36 I C -2.006 174.184 176.117 0.122 0.000 1.140 36 I CA -2.003 59.399 61.300 0.169 0.000 1.021 36 I CB 4.178 42.250 38.000 0.120 0.000 1.233 36 I HN 0.141 8.363 8.210 0.020 0.000 0.427 37 D N 1.593 122.090 120.400 0.163 0.000 2.736 37 D HA 0.321 5.007 4.640 0.077 0.000 0.223 37 D C -2.410 173.965 176.300 0.125 0.000 1.231 37 D CA -0.241 53.828 54.000 0.115 0.000 0.818 37 D CB 4.707 45.571 40.800 0.107 0.000 1.587 37 D HN 0.724 9.222 8.370 0.213 0.000 0.463 38 I N 1.659 122.284 120.570 0.091 0.000 2.569 38 I HA 0.231 4.465 4.170 0.106 0.000 0.290 38 I C -2.065 174.093 176.117 0.068 0.000 1.088 38 I CA -1.079 60.272 61.300 0.085 0.000 1.047 38 I CB 3.459 41.499 38.000 0.066 0.000 1.237 38 I HN 0.199 8.452 8.210 0.071 0.000 0.421 39 S N 7.585 123.327 115.700 0.069 0.000 2.789 39 S HA 0.378 4.876 4.470 0.047 0.000 0.286 39 S C -0.120 174.510 174.600 0.049 0.000 1.153 39 S CA -1.615 56.618 58.200 0.056 0.000 1.084 39 S CB 0.842 64.078 63.200 0.060 0.000 1.036 39 S HN 0.847 9.206 8.310 0.082 0.000 0.484 40 L N 7.982 129.228 121.223 0.038 0.000 1.994 40 L HA -0.309 4.050 4.340 0.032 0.000 0.208 40 L C 1.733 178.621 176.870 0.030 0.000 1.071 40 L CA 3.859 58.718 54.840 0.031 0.000 0.745 40 L CB 0.122 42.195 42.059 0.024 0.000 0.892 40 L HN 0.535 8.786 8.230 0.035 0.000 0.431 41 E N -1.202 119.015 120.200 0.028 0.000 2.068 41 E HA -0.379 3.984 4.350 0.021 0.000 0.207 41 E C 0.708 177.325 176.600 0.028 0.000 1.032 41 E CA 2.542 58.957 56.400 0.025 0.000 0.839 41 E CB -0.398 29.316 29.700 0.024 0.000 0.758 41 E HN 0.147 8.523 8.360 0.027 0.000 0.457 42 K N -3.746 116.674 120.400 0.034 0.000 2.500 42 K HA 0.175 4.514 4.320 0.032 0.000 0.206 42 K C -0.950 175.677 176.600 0.044 0.000 1.034 42 K CA -0.900 55.409 56.287 0.037 0.000 1.179 42 K CB 0.161 32.685 32.500 0.039 0.000 0.884 42 K HN -0.788 7.485 8.250 0.037 0.000 0.493 43 Q N -3.716 116.109 119.800 0.043 0.000 2.388 43 Q HA -0.396 4.052 4.340 0.045 -0.080 0.346 43 Q C -1.454 174.585 176.000 0.066 0.000 1.319 43 Q CA 1.029 56.861 55.803 0.048 0.000 1.023 43 Q CB -2.579 26.182 28.738 0.039 0.000 1.247 43 Q HN -0.043 8.055 8.270 0.037 0.195 0.411 44 L N -8.947 112.323 121.223 0.078 0.000 2.415 44 L HA 0.877 5.418 4.340 0.125 -0.126 0.256 44 L C -2.457 174.492 176.870 0.132 0.000 1.010 44 L CA -1.248 53.657 54.840 0.108 0.000 0.826 44 L CB 4.445 46.560 42.059 0.093 0.000 1.405 44 L HN 0.094 8.366 8.230 0.071 0.000 0.410 45 V N -0.798 119.232 119.914 0.193 0.000 2.567 45 V HA 0.442 4.800 4.120 0.186 -0.127 0.298 45 V C -2.008 174.278 176.094 0.321 0.000 1.047 45 V CA -0.797 61.648 62.300 0.242 0.000 0.880 45 V CB 3.253 35.226 31.823 0.250 0.000 1.009 45 V HN 0.974 9.295 8.190 0.218 0.000 0.429 46 D N 8.323 128.880 120.400 0.262 0.000 2.278 46 D HA 0.614 5.527 4.640 0.209 -0.147 0.245 46 D C -1.536 174.934 176.300 0.283 0.000 1.052 46 D CA -0.661 53.481 54.000 0.236 0.000 0.834 46 D CB 3.334 44.253 40.800 0.197 0.000 1.194 46 D HN 0.805 9.199 8.370 0.224 0.110 0.481 47 V N 1.525 121.611 119.914 0.287 0.000 2.623 47 V HA 0.283 4.761 4.120 0.396 -0.120 0.304 47 V C -1.980 174.269 176.094 0.258 0.000 1.054 47 V CA -1.080 61.443 62.300 0.372 0.000 0.882 47 V CB 3.574 35.676 31.823 0.464 0.000 1.002 47 V HN 0.852 9.182 8.190 0.234 0.000 0.424 48 Y N 7.114 127.521 120.300 0.178 0.000 2.491 48 Y HA 0.798 5.621 4.550 0.150 -0.183 0.334 48 Y C -0.848 175.157 175.900 0.176 0.000 0.969 48 Y CA -1.628 56.550 58.100 0.131 0.000 1.241 48 Y CB 0.788 39.251 38.460 0.004 0.000 1.105 48 Y HN 1.014 9.526 8.280 0.559 0.104 0.503 49 T N 2.851 117.616 114.554 0.351 0.000 2.739 49 T HA 0.430 4.920 4.350 0.233 0.000 0.303 49 T C -0.068 174.822 174.700 0.317 0.000 1.389 49 T CA -2.091 60.194 62.100 0.307 0.000 1.001 49 T CB 1.806 70.852 68.868 0.296 0.000 1.436 49 T HN 0.833 9.278 8.240 0.342 0.000 0.500 50 T N 2.426 117.109 114.554 0.217 0.000 2.851 50 T HA -0.018 4.633 4.350 0.160 -0.205 0.262 50 T C 0.900 175.691 174.700 0.152 0.000 1.043 50 T CA 2.088 64.285 62.100 0.161 0.000 1.140 50 T CB 0.242 69.163 68.868 0.088 0.000 0.872 50 T HN 0.376 8.721 8.240 0.176 0.000 0.446 51 L N 3.857 125.144 121.223 0.106 0.000 2.525 51 L HA -0.069 4.205 4.340 -0.111 0.000 0.278 51 L C -1.762 175.077 176.870 -0.053 0.000 1.218 51 L CA -0.854 53.976 54.840 -0.017 0.000 0.878 51 L CB -0.710 41.368 42.059 0.032 0.000 1.127 51 L HN -0.785 7.523 8.230 0.129 0.000 0.492 52 P HA 0.061 4.488 4.420 0.013 0.000 0.271 52 P C 0.057 177.294 177.300 -0.105 0.000 1.218 52 P CA -1.118 61.951 63.100 -0.053 0.000 0.780 52 P CB 0.962 32.657 31.700 -0.009 0.000 0.901 53 Y N 5.880 125.979 120.300 -0.334 0.000 2.003 53 Y HA -0.619 3.638 4.550 -0.487 0.000 0.261 53 Y C 1.186 177.081 175.900 -0.008 0.000 1.211 53 Y CA 4.359 62.328 58.100 -0.219 0.000 1.098 53 Y CB -0.427 38.055 38.460 0.036 0.000 0.925 53 Y HN 0.666 8.962 8.280 0.028 0.000 0.498 54 D N -3.156 117.245 120.400 0.001 0.000 2.149 54 D HA -0.420 4.089 4.640 -0.218 0.000 0.194 54 D C 2.241 178.523 176.300 -0.030 0.000 1.001 54 D CA 4.114 58.070 54.000 -0.074 0.000 0.849 54 D CB -0.821 40.001 40.800 0.038 0.000 0.939 54 D HN 0.229 8.707 8.370 0.180 0.000 0.449 55 F N -0.201 119.663 119.950 -0.143 0.000 2.095 55 F HA -0.353 4.104 4.527 -0.116 0.000 0.298 55 F C 1.319 176.993 175.800 -0.210 0.000 1.104 55 F CA 3.728 61.643 58.000 -0.141 0.000 1.232 55 F CB 0.213 39.151 39.000 -0.102 0.000 0.987 55 F HN -0.356 7.924 8.300 0.168 0.121 0.475 56 I N -1.665 118.851 120.570 -0.091 0.000 2.202 56 I HA -0.471 3.520 4.170 -0.297 0.000 0.242 56 I C 1.929 177.693 176.117 -0.588 0.000 1.091 56 I CA 2.122 63.202 61.300 -0.366 0.000 1.368 56 I CB -1.259 36.500 38.000 -0.402 0.000 1.058 56 I HN -0.649 7.458 8.210 -0.029 0.086 0.410 57 L N -0.136 120.755 121.223 -0.554 0.000 1.997 57 L HA -0.609 3.399 4.340 -0.553 0.000 0.216 57 L C 2.130 178.804 176.870 -0.328 0.000 1.074 57 L CA 4.259 58.822 54.840 -0.463 0.000 0.763 57 L CB -0.899 40.927 42.059 -0.388 0.000 0.890 57 L HN 0.368 8.327 8.230 -0.451 0.000 0.434 58 E N -1.204 118.832 120.200 -0.274 0.000 2.021 58 E HA -0.455 3.780 4.350 -0.192 0.000 0.200 58 E C 2.473 178.907 176.600 -0.277 0.000 1.015 58 E CA 3.563 59.819 56.400 -0.241 0.000 0.824 58 E CB -0.301 29.260 29.700 -0.231 0.000 0.762 58 E HN -0.033 8.174 8.360 -0.255 0.000 0.454 59 K N -0.992 119.195 120.400 -0.356 0.000 2.077 59 K HA -0.318 3.809 4.320 -0.321 0.000 0.213 59 K C 2.899 179.345 176.600 -0.256 0.000 1.051 59 K CA 2.697 58.783 56.287 -0.334 0.000 0.929 59 K CB -0.453 31.826 32.500 -0.367 0.000 0.715 59 K HN -0.080 7.821 8.250 -0.407 0.106 0.451 60 I N -0.863 119.533 120.570 -0.290 0.000 2.060 60 I HA -0.556 3.500 4.170 -0.190 0.000 0.233 60 I C 1.373 177.389 176.117 -0.169 0.000 1.054 60 I CA 4.505 65.664 61.300 -0.235 0.000 1.318 60 I CB -0.126 37.684 38.000 -0.317 0.000 1.054 60 I HN 0.256 8.243 8.210 -0.372 0.000 0.395 61 K N -0.067 120.234 120.400 -0.166 0.000 2.160 61 K HA -0.313 4.113 4.320 -0.094 -0.163 0.206 61 K C 2.624 179.161 176.600 -0.105 0.000 1.047 61 K CA 3.001 59.218 56.287 -0.116 0.000 0.930 61 K CB -0.545 31.892 32.500 -0.106 0.000 0.720 61 K HN -0.129 8.000 8.250 -0.201 0.000 0.450 62 K N -0.694 119.629 120.400 -0.127 0.000 2.144 62 K HA -0.311 3.949 4.320 -0.101 0.000 0.209 62 K C 2.423 178.968 176.600 -0.091 0.000 1.047 62 K CA 2.801 59.019 56.287 -0.115 0.000 0.927 62 K CB -0.341 32.072 32.500 -0.145 0.000 0.716 62 K HN 0.506 8.639 8.250 -0.159 0.022 0.454 63 T N -6.085 108.415 114.554 -0.090 0.000 2.962 63 T HA -0.185 4.125 4.350 -0.067 0.000 0.270 63 T C 1.397 176.065 174.700 -0.053 0.000 1.088 63 T CA 1.886 63.944 62.100 -0.069 0.000 1.127 63 T CB 0.568 69.396 68.868 -0.068 0.000 0.883 63 T HN -0.206 7.836 8.240 -0.106 0.134 0.493 64 G N 0.960 109.729 108.800 -0.053 0.000 4.077 64 G HA2 -0.196 3.740 3.960 -0.040 0.000 0.199 64 G HA3 -0.196 3.743 3.960 -0.034 0.000 0.199 64 G C -0.659 174.219 174.900 -0.036 0.000 1.302 64 G CA -0.087 44.989 45.100 -0.040 0.000 0.918 64 G HN 0.005 8.101 8.290 -0.063 0.157 0.369 65 K N 1.799 122.179 120.400 -0.034 0.000 2.286 65 K HA -0.022 4.285 4.320 -0.021 0.000 0.256 65 K C -0.528 176.052 176.600 -0.034 0.000 0.999 65 K CA -0.499 55.772 56.287 -0.027 0.000 0.908 65 K CB 0.327 32.814 32.500 -0.021 0.000 0.981 65 K HN -0.160 8.068 8.250 -0.036 0.000 0.500 66 E N -0.320 119.866 120.200 -0.024 0.000 2.319 66 E HA -0.037 4.292 4.350 -0.035 0.000 0.268 66 E C -1.098 175.490 176.600 -0.020 0.000 1.050 66 E CA -0.430 55.955 56.400 -0.024 0.000 0.878 66 E CB 1.430 31.122 29.700 -0.013 0.000 1.066 66 E HN 0.214 8.565 8.360 -0.016 0.000 0.406 67 V N 2.742 122.640 119.914 -0.027 0.000 2.383 67 V HA 0.008 4.131 4.120 0.005 0.000 0.275 67 V C -0.093 176.011 176.094 0.017 0.000 1.036 67 V CA -0.719 61.575 62.300 -0.010 0.000 0.889 67 V CB 0.876 32.667 31.823 -0.053 0.000 0.985 67 V HN 0.307 8.476 8.190 -0.034 0.000 0.459 68 R N 7.348 127.874 120.500 0.043 0.000 2.056 68 R HA -0.091 4.267 4.340 0.030 0.000 0.227 68 R C 0.103 176.440 176.300 0.061 0.000 1.149 68 R CA 2.070 58.197 56.100 0.044 0.000 0.937 68 R CB 0.697 31.026 30.300 0.047 0.000 0.835 68 R HN 1.088 9.287 8.270 0.056 0.105 0.430 69 S N -6.038 109.718 115.700 0.095 0.000 2.672 69 S HA 0.211 4.755 4.470 0.123 0.000 0.271 69 S C -2.200 172.518 174.600 0.197 0.000 1.171 69 S CA -0.523 57.753 58.200 0.126 0.000 0.817 69 S CB 3.597 66.855 63.200 0.096 0.000 1.150 69 S HN -0.705 7.671 8.310 0.109 0.000 0.478 70 G N -1.853 107.098 108.800 0.252 0.000 2.488 70 G HA2 0.552 4.604 3.960 0.100 0.000 0.301 70 G HA3 0.552 4.740 3.960 0.359 -0.013 0.301 70 G C -2.511 172.516 174.900 0.211 0.000 1.339 70 G CA 0.675 45.919 45.100 0.241 0.000 0.803 70 G HN -0.335 8.112 8.290 0.263 0.000 0.482 71 K N -4.334 116.058 120.400 -0.014 0.000 2.571 71 K HA 0.389 4.485 4.320 -0.374 0.000 0.289 71 K C -2.930 173.459 176.600 -0.352 0.000 1.028 71 K CA -1.125 55.017 56.287 -0.241 0.000 0.895 71 K CB 3.478 35.864 32.500 -0.190 0.000 1.534 71 K HN 0.918 9.079 8.250 -0.149 0.000 0.421 72 Q N -0.484 119.070 119.800 -0.409 0.000 2.387 72 Q HA 0.786 4.938 4.340 -0.525 -0.127 0.273 72 Q C -1.593 174.138 176.000 -0.449 0.000 1.089 72 Q CA -1.301 54.231 55.803 -0.452 0.000 0.824 72 Q CB 3.166 31.678 28.738 -0.377 0.000 1.367 72 Q HN 0.222 8.260 8.270 -0.387 0.000 0.443 73 L N 0.000 120.894 121.223 -0.548 0.000 2.949 73 L HA 0.000 4.131 4.340 -0.348 0.000 0.249 73 L CA 0.000 54.561 54.840 -0.465 0.000 0.813 73 L CB 0.000 41.636 42.059 -0.705 0.000 0.961 73 L HN 0.000 7.716 8.230 -0.694 0.098 0.502