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 1lfu_1_P DATA FIRST_RESID 0 DATA SEQUENCE MARRKRRNFN KQATEILNEY FYSNPYPSEE AKEELAKKSG ITVSQVSNWF DATA SEQUENCE GNKRIRYKKN IGKFQEEANI YAAKTAVTA 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 0 M HA 0.000 4.480 4.480 0.000 0.000 0.227 0 M C 0.000 176.302 176.300 0.003 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 A N 0.172 122.994 122.820 0.004 0.000 5.551 1 A HA -0.180 4.143 4.320 0.005 0.000 0.463 1 A C -0.401 177.186 177.584 0.006 0.000 1.540 1 A CA -0.047 51.994 52.037 0.006 0.000 0.523 1 A CB -0.528 18.476 19.000 0.007 0.000 2.585 1 A HN -0.127 8.024 8.150 0.002 0.000 0.451 2 R N -0.840 119.665 120.500 0.008 0.000 2.177 2 R HA -0.234 4.111 4.340 0.009 0.000 0.221 2 R C 0.147 176.454 176.300 0.013 0.000 1.110 2 R CA 1.869 57.975 56.100 0.010 0.000 0.875 2 R CB 0.374 30.680 30.300 0.012 0.000 0.810 2 R HN 0.234 8.509 8.270 0.008 0.000 0.437 3 R N -2.069 118.441 120.500 0.017 0.000 2.829 3 R HA 0.226 4.577 4.340 0.019 0.000 0.284 3 R C -1.075 175.243 176.300 0.030 0.000 1.006 3 R CA -0.109 56.005 56.100 0.023 0.000 0.844 3 R CB -0.177 30.140 30.300 0.028 0.000 1.309 3 R HN -0.106 8.174 8.270 0.017 0.000 0.494 4 K N -1.551 118.873 120.400 0.042 0.000 2.623 4 K HA -0.003 4.345 4.320 0.047 0.000 0.162 4 K C -0.820 175.824 176.600 0.074 0.000 2.231 4 K CA 0.728 57.045 56.287 0.049 0.000 1.364 4 K CB -0.013 32.510 32.500 0.038 0.000 2.500 4 K HN 0.088 8.365 8.250 0.044 0.000 0.525 5 R N -0.207 120.337 120.500 0.074 0.000 3.511 5 R HA 0.247 4.684 4.340 0.162 0.000 0.092 5 R C -0.260 176.082 176.300 0.069 0.000 0.597 5 R CA -0.198 55.967 56.100 0.108 0.000 0.434 5 R CB 1.227 31.589 30.300 0.104 0.000 0.490 5 R HN -0.343 7.959 8.270 0.053 0.000 0.332 6 R N -2.799 117.732 120.500 0.051 0.000 2.514 6 R HA -0.501 3.853 4.340 0.023 0.000 0.154 6 R C -0.057 176.233 176.300 -0.017 0.000 0.895 6 R CA 2.401 58.510 56.100 0.016 0.000 1.623 6 R CB -2.310 27.990 30.300 0.001 0.000 0.980 6 R HN 0.436 8.742 8.270 0.060 0.000 0.574 7 N N 0.896 119.555 118.700 -0.068 0.000 2.024 7 N HA -0.209 4.409 4.740 -0.203 0.000 0.189 7 N C 0.405 175.793 175.510 -0.203 0.000 1.095 7 N CA 1.750 54.660 53.050 -0.233 0.000 0.890 7 N CB 0.433 38.645 38.487 -0.459 0.000 1.050 7 N HN 0.165 8.415 8.380 -0.040 0.106 0.429 8 F N -0.239 119.745 119.950 0.057 0.000 2.495 8 F HA -0.123 4.380 4.527 -0.039 0.000 0.370 8 F C 0.108 175.914 175.800 0.011 0.000 1.117 8 F CA 0.640 58.644 58.000 0.007 0.000 1.060 8 F CB -1.397 37.608 39.000 0.007 0.000 1.065 8 F HN -0.052 7.909 8.300 -0.566 0.000 0.571 9 N N 4.622 123.388 118.700 0.110 0.000 2.263 9 N HA -0.100 4.687 4.740 0.079 0.000 0.239 9 N C 1.095 176.647 175.510 0.071 0.000 1.317 9 N CA 0.289 53.383 53.050 0.074 0.000 0.909 9 N CB 1.302 39.809 38.487 0.032 0.000 1.171 9 N HN -0.300 8.119 8.380 0.065 0.000 0.492 10 K N -1.928 118.504 120.400 0.054 0.000 2.281 10 K HA -0.259 4.097 4.320 0.060 0.000 0.203 10 K C 2.043 178.654 176.600 0.017 0.000 1.046 10 K CA 2.888 59.201 56.287 0.044 0.000 0.938 10 K CB -0.218 32.307 32.500 0.041 0.000 0.737 10 K HN 0.387 8.666 8.250 0.049 0.000 0.458 11 Q N -1.739 118.066 119.800 0.007 0.000 2.062 11 Q HA -0.184 4.151 4.340 -0.008 0.000 0.196 11 Q C 1.665 177.632 176.000 -0.055 0.000 0.967 11 Q CA 2.904 58.699 55.803 -0.013 0.000 0.832 11 Q CB -0.814 27.920 28.738 -0.007 0.000 0.899 11 Q HN 0.090 8.316 8.270 0.016 0.054 0.442 12 A N -1.184 121.598 122.820 -0.064 0.000 1.902 12 A HA -0.180 4.048 4.320 -0.154 0.000 0.217 12 A C 1.828 179.169 177.584 -0.405 0.000 1.181 12 A CA 2.852 54.787 52.037 -0.170 0.000 0.623 12 A CB -0.975 17.997 19.000 -0.046 0.000 0.818 12 A HN -0.515 7.625 8.150 -0.016 0.000 0.443 13 T N -1.849 112.538 114.554 -0.278 0.000 2.622 13 T HA -0.496 3.540 4.350 -0.523 0.000 0.266 13 T C 1.995 176.565 174.700 -0.215 0.000 1.047 13 T CA 4.455 66.412 62.100 -0.238 0.000 1.159 13 T CB -0.550 68.361 68.868 0.073 0.000 0.863 13 T HN -0.294 7.881 8.240 -0.110 0.000 0.422 14 E N 1.825 121.959 120.200 -0.111 0.000 2.097 14 E HA -0.333 3.969 4.350 -0.079 0.000 0.196 14 E C 2.439 178.983 176.600 -0.094 0.000 1.000 14 E CA 2.566 58.923 56.400 -0.071 0.000 0.804 14 E CB -0.840 28.862 29.700 0.003 0.000 0.740 14 E HN -0.701 7.617 8.360 -0.070 0.000 0.454 15 I N 0.381 120.871 120.570 -0.133 0.000 2.162 15 I HA -0.416 3.738 4.170 -0.027 0.000 0.238 15 I C 2.117 178.153 176.117 -0.135 0.000 1.076 15 I CA 3.856 65.096 61.300 -0.099 0.000 1.353 15 I CB 0.289 38.232 38.000 -0.094 0.000 1.063 15 I HN -0.795 7.313 8.210 -0.152 0.010 0.408 16 L N -1.583 119.398 121.223 -0.404 0.000 2.042 16 L HA -0.556 3.756 4.340 -0.047 0.000 0.210 16 L C 2.051 178.703 176.870 -0.362 0.000 1.076 16 L CA 3.360 57.874 54.840 -0.544 0.000 0.749 16 L CB -0.811 40.280 42.059 -1.614 0.000 0.893 16 L HN 0.629 8.420 8.230 -0.542 0.114 0.432 17 N N -1.427 117.135 118.700 -0.231 0.000 2.058 17 N HA -0.408 4.173 4.740 -0.265 0.000 0.191 17 N C 1.605 177.096 175.510 -0.032 0.000 1.037 17 N CA 3.294 56.263 53.050 -0.134 0.000 0.848 17 N CB -1.097 37.303 38.487 -0.146 0.000 1.021 17 N HN 0.063 8.218 8.380 -0.376 0.000 0.422 18 E N 0.911 121.188 120.200 0.128 0.000 2.114 18 E HA -0.479 4.212 4.350 0.569 0.000 0.199 18 E C 2.104 178.914 176.600 0.351 0.000 1.008 18 E CA 3.001 59.605 56.400 0.341 0.000 0.810 18 E CB -0.230 29.613 29.700 0.237 0.000 0.739 18 E HN -0.722 7.638 8.360 0.000 0.000 0.456 19 Y N -0.882 119.484 120.300 0.109 0.000 2.286 19 Y HA -0.297 4.330 4.550 0.129 0.000 0.293 19 Y C 1.027 176.985 175.900 0.096 0.000 1.124 19 Y CA 0.473 58.651 58.100 0.129 0.000 1.178 19 Y CB 0.403 38.977 38.460 0.190 0.000 1.010 19 Y HN -0.837 7.599 8.280 0.272 0.007 0.536 20 F N 2.772 122.500 119.950 -0.370 0.000 2.091 20 F HA -0.541 3.636 4.527 -0.582 0.000 0.299 20 F C 1.372 176.897 175.800 -0.458 0.000 1.103 20 F CA 3.623 61.237 58.000 -0.645 0.000 1.228 20 F CB -0.136 38.302 39.000 -0.937 0.000 0.984 20 F HN 0.267 8.360 8.300 -0.036 0.186 0.477 21 Y N -6.386 113.951 120.300 0.062 0.000 2.749 21 Y HA -0.215 4.175 4.550 -0.266 0.000 0.321 21 Y C 0.403 176.216 175.900 -0.145 0.000 1.195 21 Y CA 0.941 59.008 58.100 -0.055 0.000 1.338 21 Y CB -1.020 37.552 38.460 0.187 0.000 1.017 21 Y HN -0.102 8.137 8.280 -0.069 0.000 0.517 22 S N -2.083 113.546 115.700 -0.118 0.000 2.602 22 S HA -0.048 4.405 4.470 -0.028 0.000 0.240 22 S C -0.232 174.236 174.600 -0.220 0.000 0.992 22 S CA -0.402 57.744 58.200 -0.091 0.000 0.971 22 S CB 0.956 64.176 63.200 0.033 0.000 0.855 22 S HN -0.312 7.615 8.310 -0.243 0.238 0.481 23 N N 1.480 120.026 118.700 -0.256 0.000 2.573 23 N HA -0.202 4.444 4.740 -0.157 0.000 0.275 23 N C -2.057 173.104 175.510 -0.582 0.000 1.208 23 N CA 0.411 53.165 53.050 -0.493 0.000 0.688 23 N CB -1.798 36.249 38.487 -0.733 0.000 0.882 23 N HN 0.012 8.205 8.380 -0.312 0.000 0.548 24 P HA -0.063 4.344 4.420 -0.022 0.000 0.271 24 P C -2.470 175.039 177.300 0.348 0.000 1.601 24 P CA 0.394 63.555 63.100 0.102 0.000 0.856 24 P CB -2.207 29.597 31.700 0.173 0.000 1.820 25 Y N -4.341 115.992 120.300 0.056 0.000 2.358 25 Y HA 0.356 4.883 4.550 -0.039 0.000 0.324 25 Y C -2.334 173.478 175.900 -0.145 0.000 1.123 25 Y CA -3.697 54.382 58.100 -0.035 0.000 1.067 25 Y CB -0.157 38.286 38.460 -0.028 0.000 1.230 25 Y HN -0.049 7.835 8.280 -0.482 0.107 0.429 26 P HA -0.039 4.272 4.420 -0.183 0.000 0.304 26 P C -1.761 175.518 177.300 -0.036 0.000 1.332 26 P CA 0.020 62.958 63.100 -0.271 0.000 0.807 26 P CB 0.820 32.242 31.700 -0.463 0.000 1.545 27 S N -3.665 112.048 115.700 0.023 0.000 2.638 27 S HA 0.183 4.687 4.470 0.057 0.000 0.274 27 S C 0.990 175.603 174.600 0.021 0.000 1.157 27 S CA -0.718 57.509 58.200 0.044 0.000 0.826 27 S CB 3.118 66.356 63.200 0.064 0.000 1.139 27 S HN -0.218 8.105 8.310 0.023 0.000 0.474 28 E N 2.289 122.502 120.200 0.022 0.000 2.049 28 E HA -0.405 3.949 4.350 0.007 0.000 0.198 28 E C 1.381 177.980 176.600 -0.001 0.000 1.007 28 E CA 3.742 60.147 56.400 0.009 0.000 0.809 28 E CB -0.470 29.237 29.700 0.011 0.000 0.749 28 E HN 0.557 8.935 8.360 0.030 0.000 0.450 29 E N -3.135 117.063 120.200 -0.002 0.000 2.208 29 E HA -0.243 4.297 4.350 -0.018 -0.201 0.193 29 E C 1.599 178.177 176.600 -0.037 0.000 0.988 29 E CA 2.275 58.664 56.400 -0.018 0.000 0.828 29 E CB -0.821 28.867 29.700 -0.020 0.000 0.763 29 E HN 0.311 8.675 8.360 0.006 0.000 0.478 30 A N 1.912 124.718 122.820 -0.023 0.000 1.841 30 A HA -0.214 4.019 4.320 -0.146 0.000 0.214 30 A C 2.075 179.638 177.584 -0.035 0.000 1.195 30 A CA 2.867 54.880 52.037 -0.039 0.000 0.611 30 A CB -0.979 18.104 19.000 0.139 0.000 0.835 30 A HN -0.010 8.022 8.150 0.005 0.121 0.443 31 K N -3.389 116.991 120.400 -0.034 0.000 2.281 31 K HA -0.317 3.976 4.320 -0.046 0.000 0.203 31 K C 2.431 179.023 176.600 -0.013 0.000 1.046 31 K CA 2.843 59.109 56.287 -0.035 0.000 0.938 31 K CB -1.153 31.327 32.500 -0.033 0.000 0.737 31 K HN 0.485 8.609 8.250 -0.026 0.110 0.458 32 E N 0.832 121.021 120.200 -0.019 0.000 2.014 32 E HA -0.268 4.077 4.350 -0.009 0.000 0.190 32 E C 2.069 178.654 176.600 -0.026 0.000 0.980 32 E CA 3.027 59.417 56.400 -0.017 0.000 0.807 32 E CB -0.012 29.677 29.700 -0.018 0.000 0.770 32 E HN -0.543 7.652 8.360 -0.023 0.150 0.451 33 E N 0.167 120.340 120.200 -0.046 0.000 2.058 33 E HA -0.351 3.972 4.350 -0.046 0.000 0.194 33 E C 2.450 179.020 176.600 -0.050 0.000 0.997 33 E CA 2.875 59.239 56.400 -0.060 0.000 0.801 33 E CB -0.378 29.262 29.700 -0.101 0.000 0.746 33 E HN 0.238 8.452 8.360 -0.053 0.114 0.450 34 L N -0.079 121.118 121.223 -0.045 0.000 1.956 34 L HA -0.391 3.939 4.340 -0.015 0.000 0.216 34 L C 2.366 179.240 176.870 0.006 0.000 1.073 34 L CA 3.165 58.003 54.840 -0.002 0.000 0.762 34 L CB -0.610 41.491 42.059 0.071 0.000 0.889 34 L HN 0.765 8.847 8.230 -0.058 0.113 0.433 35 A N -2.050 120.781 122.820 0.019 0.000 1.978 35 A HA -0.364 3.987 4.320 0.051 0.000 0.220 35 A C 2.449 180.038 177.584 0.008 0.000 1.170 35 A CA 3.159 55.213 52.037 0.029 0.000 0.636 35 A CB -0.928 18.091 19.000 0.032 0.000 0.810 35 A HN -0.204 7.846 8.150 0.015 0.109 0.448 36 K N -2.626 117.771 120.400 -0.005 0.000 2.044 36 K HA -0.136 4.179 4.320 -0.008 0.000 0.204 36 K C 2.460 179.052 176.600 -0.013 0.000 1.049 36 K CA 1.761 58.042 56.287 -0.010 0.000 0.945 36 K CB -0.552 31.939 32.500 -0.016 0.000 0.724 36 K HN -0.233 7.880 8.250 -0.009 0.131 0.440 37 K N -0.717 119.672 120.400 -0.019 0.000 2.025 37 K HA -0.217 4.092 4.320 -0.020 0.000 0.207 37 K C 2.358 178.946 176.600 -0.021 0.000 1.049 37 K CA 2.418 58.692 56.287 -0.022 0.000 0.933 37 K CB 0.206 32.688 32.500 -0.031 0.000 0.714 37 K HN 0.106 8.161 8.250 -0.022 0.182 0.438 38 S N -3.470 112.217 115.700 -0.022 0.000 2.345 38 S HA -0.145 4.301 4.470 -0.040 0.000 0.219 38 S C 0.232 174.829 174.600 -0.006 0.000 1.031 38 S CA 3.006 61.191 58.200 -0.025 0.000 0.984 38 S CB 0.921 64.102 63.200 -0.031 0.000 0.874 38 S HN 0.463 8.636 8.310 -0.017 0.127 0.451 39 G N -1.400 107.401 108.800 0.002 0.000 2.151 39 G HA2 -0.126 3.830 3.960 -0.007 0.000 0.140 39 G HA3 -0.126 3.830 3.960 -0.008 0.000 0.140 39 G C -0.671 174.224 174.900 -0.008 0.000 1.020 39 G CA -0.335 44.762 45.100 -0.004 0.000 0.688 39 G HN -0.294 7.885 8.290 0.006 0.114 0.500 40 I N -7.299 113.281 120.570 0.015 0.000 3.944 40 I HA 0.419 4.555 4.170 -0.058 0.000 0.259 40 I C -2.065 174.062 176.117 0.017 0.000 1.337 40 I CA -2.791 58.512 61.300 0.005 0.000 1.104 40 I CB 2.050 40.117 38.000 0.113 0.000 1.465 40 I HN -0.751 7.478 8.210 0.033 0.000 0.564 41 T N -0.540 114.031 114.554 0.028 0.000 2.863 41 T HA 0.175 4.538 4.350 0.020 0.000 0.285 41 T C 0.934 175.672 174.700 0.063 0.000 1.009 41 T CA -2.272 59.846 62.100 0.029 0.000 0.989 41 T CB 1.938 70.811 68.868 0.008 0.000 1.004 41 T HN -0.147 8.109 8.240 0.028 0.000 0.455 42 V N 7.863 127.802 119.914 0.043 0.000 2.241 42 V HA -0.525 3.772 4.120 0.032 -0.157 0.256 42 V C 1.987 178.120 176.094 0.065 0.000 1.060 42 V CA 4.756 67.080 62.300 0.039 0.000 1.065 42 V CB -0.234 31.601 31.823 0.020 0.000 0.685 42 V HN 0.613 8.819 8.190 0.027 0.000 0.467 43 S N -1.291 114.445 115.700 0.060 0.000 2.413 43 S HA -0.412 4.097 4.470 0.065 0.000 0.237 43 S C 2.140 176.828 174.600 0.146 0.000 1.044 43 S CA 3.377 61.624 58.200 0.078 0.000 1.024 43 S CB -0.414 62.820 63.200 0.057 0.000 0.829 43 S HN 0.300 8.636 8.310 0.043 0.000 0.475 44 Q N 0.923 120.837 119.800 0.189 0.000 2.119 44 Q HA -0.317 4.237 4.340 0.357 0.000 0.201 44 Q C 2.072 178.417 176.000 0.575 0.000 0.972 44 Q CA 3.036 59.065 55.803 0.377 0.000 0.847 44 Q CB -0.017 28.856 28.738 0.225 0.000 0.903 44 Q HN 0.165 8.365 8.270 0.136 0.151 0.433 45 V N 0.800 120.932 119.914 0.364 0.000 2.255 45 V HA -0.595 3.744 4.120 0.365 0.000 0.247 45 V C 1.431 177.659 176.094 0.223 0.000 1.051 45 V CA 5.012 67.472 62.300 0.266 0.000 1.018 45 V CB -0.371 31.471 31.823 0.031 0.000 0.641 45 V HN 0.130 8.373 8.190 0.257 0.101 0.445 46 S N -1.758 113.994 115.700 0.086 0.000 2.419 46 S HA -0.436 4.043 4.470 0.014 0.000 0.235 46 S C 1.800 176.523 174.600 0.206 0.000 1.019 46 S CA 3.576 61.830 58.200 0.090 0.000 0.982 46 S CB -0.435 62.800 63.200 0.059 0.000 0.789 46 S HN -0.468 7.882 8.310 0.067 0.000 0.490 47 N N 1.884 120.741 118.700 0.261 0.000 2.109 47 N HA -0.230 4.622 4.740 0.187 0.000 0.188 47 N C 1.546 177.212 175.510 0.259 0.000 1.034 47 N CA 2.801 56.011 53.050 0.267 0.000 0.846 47 N CB 0.109 38.799 38.487 0.338 0.000 1.010 47 N HN -0.769 7.626 8.380 0.284 0.156 0.425 48 W N 1.356 122.683 121.300 0.045 0.000 2.332 48 W HA -0.428 4.040 4.660 -0.320 0.000 0.321 48 W C 2.171 178.648 176.519 -0.070 0.000 1.219 48 W CA 4.484 61.654 57.345 -0.292 0.000 1.277 48 W CB 0.096 29.002 29.460 -0.924 0.000 1.161 48 W HN 0.328 8.618 8.180 0.471 0.173 0.476 49 F N -3.280 116.774 119.950 0.174 0.000 2.043 49 F HA -0.547 4.049 4.527 0.116 0.000 0.297 49 F C 2.498 178.287 175.800 -0.018 0.000 1.118 49 F CA 3.968 62.046 58.000 0.130 0.000 1.202 49 F CB -0.827 38.317 39.000 0.241 0.000 0.965 49 F HN 0.531 9.434 8.300 1.006 0.000 0.482 50 G N -3.812 105.123 108.800 0.224 0.000 2.503 50 G HA2 -0.482 3.571 3.960 0.154 0.000 0.221 50 G HA3 -0.482 3.539 3.960 0.101 0.000 0.221 50 G C 0.959 175.844 174.900 -0.025 0.000 1.131 50 G CA 2.516 47.682 45.100 0.110 0.000 0.756 50 G HN -0.239 8.231 8.290 0.299 0.000 0.572 51 N N 0.328 118.937 118.700 -0.152 0.000 2.270 51 N HA -0.142 4.506 4.740 -0.153 0.000 0.181 51 N C 2.035 177.310 175.510 -0.392 0.000 1.016 51 N CA 2.917 55.815 53.050 -0.252 0.000 0.870 51 N CB -0.439 37.867 38.487 -0.302 0.000 0.979 51 N HN -0.504 7.682 8.380 -0.144 0.108 0.431 52 K N 0.268 120.287 120.400 -0.635 0.000 2.032 52 K HA -0.326 3.457 4.320 -0.895 0.000 0.209 52 K C 2.089 178.417 176.600 -0.453 0.000 1.048 52 K CA 2.554 58.292 56.287 -0.915 0.000 0.927 52 K CB -0.590 30.791 32.500 -1.865 0.000 0.712 52 K HN -0.110 7.637 8.250 -0.659 0.108 0.441 53 R N -2.653 117.857 120.500 0.015 0.000 2.081 53 R HA -0.323 4.240 4.340 0.371 0.000 0.235 53 R C 2.099 178.398 176.300 -0.002 0.000 1.131 53 R CA 3.015 59.225 56.100 0.185 0.000 0.960 53 R CB -0.817 29.594 30.300 0.185 0.000 0.856 53 R HN -0.814 7.499 8.270 0.071 0.000 0.436 54 I N 0.185 120.706 120.570 -0.082 0.000 2.076 54 I HA -0.477 3.637 4.170 -0.093 0.000 0.237 54 I C 2.191 178.202 176.117 -0.177 0.000 1.059 54 I CA 1.520 62.753 61.300 -0.112 0.000 1.317 54 I CB -1.568 36.376 38.000 -0.093 0.000 1.037 54 I HN -0.796 7.370 8.210 -0.074 0.000 0.398 55 R N -1.434 118.946 120.500 -0.199 0.000 2.154 55 R HA -0.484 3.823 4.340 -0.056 0.000 0.248 55 R C 2.351 178.412 176.300 -0.398 0.000 1.155 55 R CA 3.209 59.222 56.100 -0.145 0.000 0.979 55 R CB -0.069 30.199 30.300 -0.052 0.000 0.869 55 R HN -0.263 7.881 8.270 -0.210 0.000 0.452 56 Y N 0.733 120.405 120.300 -1.046 0.000 2.049 56 Y HA -0.398 1.326 4.550 -4.710 0.000 0.277 56 Y C 1.939 177.478 175.900 -0.601 0.000 1.143 56 Y CA 1.796 58.837 58.100 -1.765 0.000 1.115 56 Y CB -0.471 37.438 38.460 -0.917 0.000 0.975 56 Y HN -0.282 7.557 8.280 -0.515 0.132 0.487 57 K N -2.373 117.548 120.400 -0.798 0.000 2.366 57 K HA -0.338 3.435 4.320 -0.911 0.000 0.202 57 K C 1.391 177.814 176.600 -0.296 0.000 1.045 57 K CA 2.281 58.190 56.287 -0.631 0.000 0.934 57 K CB -0.760 31.527 32.500 -0.355 0.000 0.746 57 K HN -0.385 7.535 8.250 -0.550 0.000 0.470 58 K N -2.842 117.466 120.400 -0.153 0.000 2.137 58 K HA -0.066 4.232 4.320 -0.036 0.000 0.202 58 K C 0.713 177.372 176.600 0.098 0.000 1.052 58 K CA 1.391 57.678 56.287 -0.000 0.000 0.961 58 K CB 0.590 33.123 32.500 0.055 0.000 0.741 58 K HN -0.541 7.375 8.250 -0.207 0.210 0.452 59 N N -1.446 117.430 118.700 0.294 0.000 2.588 59 N HA 0.189 5.027 4.740 0.164 0.000 0.298 59 N C 0.052 175.833 175.510 0.451 0.000 1.718 59 N CA -0.965 52.276 53.050 0.317 0.000 0.888 59 N CB 1.007 39.648 38.487 0.257 0.000 1.389 59 N HN -0.263 8.277 8.380 0.423 0.094 0.491 60 I N 2.550 123.299 120.570 0.299 0.000 3.256 60 I HA -0.594 3.900 4.170 0.540 0.000 0.193 60 I C 1.843 178.242 176.117 0.470 0.000 0.822 60 I CA 3.815 65.345 61.300 0.384 0.000 1.104 60 I CB -1.914 36.162 38.000 0.127 0.000 0.853 60 I HN -0.240 8.012 8.210 0.070 0.000 0.331 61 G N -3.383 105.564 108.800 0.245 0.000 2.499 61 G HA2 -0.299 4.021 3.960 0.157 0.000 0.221 61 G HA3 -0.299 3.722 3.960 0.102 0.000 0.221 61 G C 1.267 176.235 174.900 0.113 0.000 1.109 61 G CA 1.797 46.992 45.100 0.157 0.000 0.749 61 G HN 0.200 8.598 8.290 0.181 0.000 0.568 62 K N 1.648 122.109 120.400 0.102 0.000 2.103 62 K HA -0.160 4.105 4.320 -0.091 0.000 0.204 62 K C 1.805 178.297 176.600 -0.179 0.000 1.052 62 K CA 2.664 58.888 56.287 -0.106 0.000 0.945 62 K CB 0.171 32.511 32.500 -0.267 0.000 0.722 62 K HN 0.613 8.794 8.250 0.193 0.184 0.443 63 F N -1.320 118.734 119.950 0.173 0.000 2.416 63 F HA 0.139 5.001 4.527 0.167 -0.235 0.296 63 F C 2.640 178.474 175.800 0.058 0.000 1.099 63 F CA 2.733 60.844 58.000 0.184 0.000 1.427 63 F CB -0.104 39.102 39.000 0.344 0.000 1.079 63 F HN -0.403 8.103 8.300 0.508 0.099 0.536 64 Q N -0.315 119.626 119.800 0.235 0.000 1.948 64 Q HA -0.486 3.907 4.340 0.088 0.000 0.205 64 Q C 1.989 177.987 176.000 -0.003 0.000 0.992 64 Q CA 3.737 59.602 55.803 0.104 0.000 0.849 64 Q CB -0.538 28.269 28.738 0.114 0.000 0.918 64 Q HN 0.239 8.697 8.270 0.315 0.000 0.421 65 E N -0.800 119.385 120.200 -0.024 0.000 2.097 65 E HA -0.417 3.889 4.350 -0.074 0.000 0.196 65 E C 2.394 178.891 176.600 -0.172 0.000 1.000 65 E CA 2.982 59.331 56.400 -0.085 0.000 0.804 65 E CB -0.233 29.418 29.700 -0.082 0.000 0.740 65 E HN -0.609 7.755 8.360 0.008 0.000 0.454 66 E N -0.626 119.454 120.200 -0.199 0.000 2.038 66 E HA -0.369 3.692 4.350 -0.482 0.000 0.195 66 E C 2.278 178.600 176.600 -0.464 0.000 1.000 66 E CA 2.576 58.768 56.400 -0.347 0.000 0.803 66 E CB -0.269 29.348 29.700 -0.138 0.000 0.750 66 E HN -0.780 7.494 8.360 -0.129 0.008 0.448 67 A N -1.415 121.137 122.820 -0.447 0.000 1.940 67 A HA -0.424 3.317 4.320 -0.965 0.000 0.221 67 A C 1.987 179.455 177.584 -0.193 0.000 1.190 67 A CA 3.533 55.316 52.037 -0.423 0.000 0.647 67 A CB -0.698 18.256 19.000 -0.076 0.000 0.821 67 A HN 0.751 8.556 8.150 -0.263 0.187 0.457 68 N N -2.641 115.964 118.700 -0.158 0.000 2.216 68 N HA -0.215 4.490 4.740 -0.059 0.000 0.183 68 N C 2.137 177.561 175.510 -0.143 0.000 1.017 68 N CA 2.607 55.593 53.050 -0.106 0.000 0.861 68 N CB 0.103 38.539 38.487 -0.086 0.000 0.986 68 N HN -0.642 7.535 8.380 -0.163 0.106 0.428 69 I N 0.993 121.404 120.570 -0.265 0.000 2.090 69 I HA -0.562 3.465 4.170 -0.238 0.000 0.236 69 I C 1.987 177.931 176.117 -0.288 0.000 1.064 69 I CA 4.478 65.567 61.300 -0.352 0.000 1.324 69 I CB 0.085 37.717 38.000 -0.614 0.000 1.044 69 I HN -0.257 7.668 8.210 -0.305 0.102 0.399 70 Y N -3.316 116.916 120.300 -0.114 0.000 2.293 70 Y HA -0.355 4.211 4.550 0.027 0.000 0.291 70 Y C 2.191 178.124 175.900 0.055 0.000 1.137 70 Y CA 2.782 60.880 58.100 -0.003 0.000 1.202 70 Y CB -1.162 37.333 38.460 0.058 0.000 0.990 70 Y HN 0.192 8.116 8.280 -0.593 0.000 0.537 71 A N -0.146 122.760 122.820 0.145 0.000 1.851 71 A HA -0.372 4.066 4.320 0.197 0.000 0.216 71 A C 1.123 178.761 177.584 0.090 0.000 1.195 71 A CA 2.428 54.543 52.037 0.131 0.000 0.622 71 A CB -0.594 18.449 19.000 0.073 0.000 0.831 71 A HN -0.288 7.867 8.150 0.044 0.021 0.444 72 A N -4.293 118.551 122.820 0.039 0.000 2.032 72 A HA -0.266 4.071 4.320 0.028 0.000 0.221 72 A C 0.374 177.984 177.584 0.044 0.000 1.165 72 A CA 2.290 54.343 52.037 0.027 0.000 0.645 72 A CB -0.227 18.770 19.000 -0.005 0.000 0.807 72 A HN -0.524 7.631 8.150 0.009 0.000 0.453 73 K N -4.367 116.074 120.400 0.069 0.000 2.994 73 K HA 0.104 4.458 4.320 0.057 0.000 0.231 73 K C 0.536 177.199 176.600 0.105 0.000 1.174 73 K CA 0.071 56.407 56.287 0.081 0.000 1.221 73 K CB -1.472 31.085 32.500 0.094 0.000 1.166 73 K HN -0.774 7.371 8.250 0.081 0.153 0.453 74 T N -2.796 111.818 114.554 0.100 0.000 3.057 74 T HA 0.057 4.484 4.350 0.127 0.000 0.254 74 T C 0.600 175.340 174.700 0.067 0.000 1.094 74 T CA 0.855 63.020 62.100 0.107 0.000 1.088 74 T CB 0.592 69.535 68.868 0.124 0.000 0.934 74 T HN -0.482 7.721 8.240 0.085 0.089 0.497 75 A N 0.547 123.398 122.820 0.051 0.000 2.238 75 A HA 0.119 4.456 4.320 0.028 0.000 0.208 75 A C -0.341 177.259 177.584 0.027 0.000 1.177 75 A CA 0.023 52.080 52.037 0.033 0.000 0.804 75 A CB 0.188 19.205 19.000 0.027 0.000 0.823 75 A HN -0.021 8.128 8.150 0.054 0.034 0.482 76 V N 0.394 120.329 119.914 0.035 0.000 2.530 76 V HA -0.041 4.092 4.120 0.022 0.000 0.282 76 V C -1.151 174.954 176.094 0.018 0.000 1.048 76 V CA 0.180 62.497 62.300 0.029 0.000 0.997 76 V CB 1.020 32.866 31.823 0.039 0.000 0.987 76 V HN -0.781 7.347 8.190 0.048 0.091 0.477 77 T N 5.939 120.499 114.554 0.010 0.000 1.654 77 T HA -0.376 3.974 4.350 -0.001 0.000 0.631 77 T C -0.585 174.110 174.700 -0.008 0.000 0.940 77 T CA 0.980 63.080 62.100 0.001 0.000 3.353 77 T CB -1.052 67.817 68.868 0.000 0.000 1.933 77 T HN 0.401 8.648 8.240 0.011 0.000 0.395 78 A N 0.000 122.814 122.820 -0.011 0.000 2.254 78 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 78 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 78 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 78 A HN 0.000 8.146 8.150 -0.007 0.000 0.486