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 2k40_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRPRTAFTQ NQIEVLENVF RVNCYPGIDI LEDLAQKLNL ELDRIQIWFQ DATA SEQUENCE NRRAKLKRSH RESQFLM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 R N 2.173 122.687 120.500 0.023 0.000 1.869 2 R HA -0.417 3.940 4.340 0.027 0.000 0.198 2 R C -0.528 175.784 176.300 0.021 0.000 0.622 2 R CA 0.545 56.659 56.100 0.022 0.000 0.411 2 R CB -1.811 28.499 30.300 0.017 0.000 1.485 2 R HN 0.249 8.532 8.270 0.023 0.000 0.558 3 R N 1.940 122.456 120.500 0.028 0.000 2.594 3 R HA 0.084 4.436 4.340 0.020 0.000 0.272 3 R C -0.876 175.434 176.300 0.017 0.000 1.074 3 R CA -1.116 54.999 56.100 0.026 0.000 1.105 3 R CB 0.208 30.532 30.300 0.040 0.000 1.008 3 R HN 0.044 8.334 8.270 0.035 0.000 0.472 4 P HA 0.030 4.444 4.420 -0.010 0.000 0.277 4 P C -0.817 176.472 177.300 -0.019 0.000 1.276 4 P CA -0.870 62.224 63.100 -0.009 0.000 0.788 4 P CB 0.986 32.677 31.700 -0.015 0.000 1.114 5 R N 0.229 120.706 120.500 -0.040 0.000 2.586 5 R HA -0.258 4.045 4.340 -0.062 0.000 0.346 5 R C -0.615 175.630 176.300 -0.091 0.000 1.044 5 R CA 0.472 56.531 56.100 -0.069 0.000 1.004 5 R CB -1.496 28.752 30.300 -0.087 0.000 0.968 5 R HN 0.253 8.500 8.270 -0.039 0.000 0.438 6 T N 6.781 121.277 114.554 -0.096 0.000 2.913 6 T HA -0.012 4.272 4.350 -0.110 0.000 0.297 6 T C -1.439 173.041 174.700 -0.367 0.000 1.029 6 T CA 0.801 62.808 62.100 -0.155 0.000 1.104 6 T CB 0.890 69.722 68.868 -0.060 0.000 0.964 6 T HN -0.332 7.874 8.240 -0.057 0.000 0.532 7 A N 3.708 126.275 122.820 -0.422 0.000 2.479 7 A HA 0.450 4.291 4.320 -0.797 0.000 0.296 7 A C -1.710 175.550 177.584 -0.539 0.000 1.121 7 A CA -0.658 51.041 52.037 -0.563 0.000 0.743 7 A CB 2.330 21.189 19.000 -0.236 0.000 1.323 7 A HN 0.015 8.014 8.150 -0.253 0.000 0.415 8 F N -2.012 117.954 119.950 0.028 0.000 2.814 8 F HA 0.467 4.990 4.527 -0.007 0.000 0.353 8 F C 0.052 175.849 175.800 -0.005 0.000 1.177 8 F CA -1.367 56.630 58.000 -0.005 0.000 1.036 8 F CB 0.891 39.864 39.000 -0.045 0.000 1.455 8 F HN -0.109 8.014 8.300 -0.296 0.000 0.520 9 T N 2.297 116.975 114.554 0.205 0.000 2.926 9 T HA -0.028 4.370 4.350 0.081 0.000 0.307 9 T C 1.186 175.954 174.700 0.114 0.000 1.059 9 T CA -0.005 62.160 62.100 0.109 0.000 1.122 9 T CB 1.331 70.236 68.868 0.060 0.000 0.972 9 T HN -0.167 8.220 8.240 0.244 0.000 0.545 10 Q N 7.351 127.197 119.800 0.076 0.000 2.364 10 Q HA -0.273 4.125 4.340 0.095 0.000 0.209 10 Q C 1.569 177.595 176.000 0.043 0.000 0.977 10 Q CA 2.960 58.804 55.803 0.069 0.000 0.885 10 Q CB -0.017 28.753 28.738 0.052 0.000 0.941 10 Q HN 0.754 9.060 8.270 0.059 0.000 0.464 11 N N -2.502 116.212 118.700 0.024 0.000 2.520 11 N HA -0.227 4.699 4.740 -0.003 -0.188 0.185 11 N C 0.944 176.431 175.510 -0.039 0.000 1.068 11 N CA 2.019 55.066 53.050 -0.004 0.000 0.911 11 N CB 0.220 38.702 38.487 -0.007 0.000 0.961 11 N HN -0.502 7.859 8.380 0.030 0.037 0.446 12 Q N -1.421 118.354 119.800 -0.042 0.000 2.304 12 Q HA -0.006 4.219 4.340 -0.192 0.000 0.204 12 Q C 1.707 177.615 176.000 -0.152 0.000 0.936 12 Q CA 2.271 57.986 55.803 -0.147 0.000 0.878 12 Q CB 0.926 29.536 28.738 -0.214 0.000 0.983 12 Q HN -0.357 7.741 8.270 0.016 0.182 0.516 13 I N 0.538 121.119 120.570 0.019 0.000 2.163 13 I HA -0.534 3.579 4.170 -0.095 0.000 0.243 13 I C 1.795 177.895 176.117 -0.027 0.000 1.085 13 I CA 3.317 64.640 61.300 0.037 0.000 1.347 13 I CB -0.703 37.414 38.000 0.195 0.000 1.044 13 I HN -0.244 8.026 8.210 0.100 0.000 0.408 14 E N -0.409 119.792 120.200 0.002 0.000 2.204 14 E HA -0.319 4.066 4.350 0.058 0.000 0.195 14 E C 2.492 179.078 176.600 -0.022 0.000 0.990 14 E CA 3.304 59.713 56.400 0.015 0.000 0.821 14 E CB -0.743 28.970 29.700 0.022 0.000 0.750 14 E HN 0.315 8.579 8.360 0.017 0.106 0.477 15 V N 0.846 120.707 119.914 -0.087 0.000 2.307 15 V HA -0.396 3.699 4.120 -0.042 0.000 0.245 15 V C 1.640 177.657 176.094 -0.128 0.000 1.045 15 V CA 3.718 65.961 62.300 -0.095 0.000 1.024 15 V CB -0.254 31.493 31.823 -0.126 0.000 0.651 15 V HN -0.745 7.356 8.190 -0.114 0.020 0.449 16 L N -1.187 119.836 121.223 -0.334 0.000 2.017 16 L HA -0.472 3.633 4.340 -0.391 0.000 0.208 16 L C 2.286 179.041 176.870 -0.191 0.000 1.073 16 L CA 3.420 57.881 54.840 -0.632 0.000 0.745 16 L CB -0.967 40.037 42.059 -1.758 0.000 0.894 16 L HN -0.843 7.158 8.230 -0.382 0.000 0.432 17 E N -0.744 119.496 120.200 0.068 0.000 2.048 17 E HA -0.470 4.210 4.350 0.551 0.000 0.202 17 E C 2.649 179.423 176.600 0.290 0.000 1.021 17 E CA 3.368 59.967 56.400 0.332 0.000 0.825 17 E CB -0.618 29.224 29.700 0.236 0.000 0.756 17 E HN 0.600 8.818 8.360 -0.052 0.110 0.454 18 N N -1.851 116.946 118.700 0.162 0.000 2.453 18 N HA -0.211 4.618 4.740 0.148 0.000 0.183 18 N C 2.509 178.112 175.510 0.156 0.000 1.041 18 N CA 2.371 55.503 53.050 0.137 0.000 0.900 18 N CB -0.134 38.401 38.487 0.079 0.000 0.961 18 N HN -0.274 8.166 8.380 0.100 0.000 0.443 19 V N 0.455 120.485 119.914 0.194 0.000 2.283 19 V HA -0.350 3.879 4.120 0.182 0.000 0.243 19 V C 1.248 177.576 176.094 0.391 0.000 1.039 19 V CA 3.794 66.249 62.300 0.258 0.000 1.016 19 V CB 0.027 32.026 31.823 0.292 0.000 0.650 19 V HN -0.352 7.912 8.190 0.163 0.024 0.449 20 F N 0.991 121.162 119.950 0.370 0.000 2.192 20 F HA -0.236 4.828 4.527 0.600 -0.178 0.301 20 F C 1.514 177.471 175.800 0.263 0.000 1.079 20 F CA 2.557 60.825 58.000 0.447 0.000 1.303 20 F CB 0.050 39.341 39.000 0.486 0.000 1.024 20 F HN 0.147 8.709 8.300 0.614 0.107 0.494 21 R N -2.493 118.115 120.500 0.180 0.000 2.094 21 R HA -0.416 3.897 4.340 -0.045 0.000 0.239 21 R C 2.048 178.347 176.300 -0.003 0.000 1.137 21 R CA 2.835 58.956 56.100 0.036 0.000 0.943 21 R CB -0.241 30.109 30.300 0.082 0.000 0.850 21 R HN -0.491 7.946 8.270 0.310 0.019 0.433 22 V N -3.396 116.552 119.914 0.056 0.000 2.323 22 V HA -0.236 3.897 4.120 0.022 0.000 0.244 22 V C 0.576 176.687 176.094 0.028 0.000 1.041 22 V CA 1.981 64.306 62.300 0.042 0.000 1.025 22 V CB 0.491 32.350 31.823 0.061 0.000 0.656 22 V HN -0.160 7.999 8.190 0.113 0.098 0.451 23 N N -1.380 117.360 118.700 0.066 0.000 2.617 23 N HA 0.196 4.948 4.740 0.021 0.000 0.263 23 N C -0.153 175.427 175.510 0.117 0.000 1.074 23 N CA -1.647 51.437 53.050 0.057 0.000 0.841 23 N CB -0.397 38.107 38.487 0.030 0.000 1.221 23 N HN -0.342 8.117 8.380 0.132 0.000 0.529 24 C N 1.053 120.342 119.300 -0.019 0.000 2.430 24 C HA -0.266 4.042 4.460 -0.380 -0.076 0.288 24 C C -0.835 174.397 174.990 0.405 0.000 1.448 24 C CA 2.323 61.296 59.018 -0.075 0.000 1.784 24 C CB 0.088 27.647 27.740 -0.301 0.000 1.776 24 C HN 0.876 9.064 8.230 -0.071 0.000 0.547 25 Y N -0.164 120.187 120.300 0.085 0.000 2.317 25 Y HA 0.166 4.740 4.550 0.040 0.000 0.329 25 Y C -2.015 173.814 175.900 -0.119 0.000 1.101 25 Y CA -2.869 55.241 58.100 0.016 0.000 1.228 25 Y CB 0.532 39.021 38.460 0.048 0.000 1.123 25 Y HN -0.453 7.895 8.280 0.193 0.047 0.457 26 P HA 0.371 4.657 4.420 -0.223 0.000 0.279 26 P C -1.463 175.593 177.300 -0.407 0.000 1.282 26 P CA -0.566 62.290 63.100 -0.406 0.000 0.788 26 P CB 1.998 33.378 31.700 -0.534 0.000 1.139 27 G N -2.172 106.475 108.800 -0.254 0.000 2.552 27 G HA2 0.078 3.903 3.960 -0.225 0.000 0.318 27 G HA3 0.078 3.958 3.960 -0.133 0.000 0.318 27 G C 0.955 175.753 174.900 -0.170 0.000 1.240 27 G CA -1.477 43.505 45.100 -0.197 0.000 1.002 27 G HN -0.253 7.918 8.290 -0.199 0.000 0.493 28 I N 0.731 121.229 120.570 -0.119 0.000 2.286 28 I HA -0.339 3.772 4.170 -0.097 0.000 0.248 28 I C 1.481 177.559 176.117 -0.066 0.000 1.115 28 I CA 1.766 63.014 61.300 -0.086 0.000 1.392 28 I CB -0.866 37.100 38.000 -0.057 0.000 1.065 28 I HN 0.404 8.552 8.210 -0.104 0.000 0.418 29 D N -0.356 120.009 120.400 -0.058 0.000 2.178 29 D HA -0.198 4.422 4.640 -0.034 0.000 0.202 29 D C 2.861 179.135 176.300 -0.043 0.000 0.974 29 D CA 3.401 57.375 54.000 -0.042 0.000 0.841 29 D CB -0.658 40.120 40.800 -0.036 0.000 0.953 29 D HN 0.468 8.802 8.370 -0.060 0.000 0.478 30 I N -0.197 120.337 120.570 -0.060 0.000 2.353 30 I HA -0.292 3.860 4.170 -0.031 0.000 0.248 30 I C 1.982 178.074 176.117 -0.041 0.000 1.119 30 I CA 1.895 63.164 61.300 -0.053 0.000 1.417 30 I CB -0.730 37.222 38.000 -0.080 0.000 1.078 30 I HN -0.769 7.393 8.210 -0.079 0.000 0.421 31 L N 0.093 121.278 121.223 -0.065 0.000 2.017 31 L HA -0.482 3.878 4.340 0.033 0.000 0.208 31 L C 2.335 179.202 176.870 -0.006 0.000 1.073 31 L CA 3.945 58.773 54.840 -0.020 0.000 0.745 31 L CB -0.616 41.418 42.059 -0.042 0.000 0.894 31 L HN -0.253 7.835 8.230 -0.099 0.082 0.432 32 E N -0.995 119.193 120.200 -0.020 0.000 2.077 32 E HA -0.454 3.888 4.350 -0.013 0.000 0.193 32 E C 2.168 178.756 176.600 -0.020 0.000 0.989 32 E CA 3.963 60.352 56.400 -0.018 0.000 0.800 32 E CB -0.346 29.343 29.700 -0.020 0.000 0.746 32 E HN 0.480 8.710 8.360 -0.032 0.111 0.452 33 D N 0.559 120.946 120.400 -0.021 0.000 2.092 33 D HA -0.254 4.372 4.640 -0.022 0.000 0.193 33 D C 2.355 178.640 176.300 -0.026 0.000 0.994 33 D CA 3.280 57.268 54.000 -0.021 0.000 0.828 33 D CB -0.015 40.775 40.800 -0.017 0.000 0.963 33 D HN -0.081 8.158 8.370 -0.023 0.117 0.450 34 L N -1.279 119.933 121.223 -0.019 0.000 2.046 34 L HA -0.400 3.908 4.340 -0.054 0.000 0.208 34 L C 1.981 178.812 176.870 -0.064 0.000 1.077 34 L CA 2.933 57.750 54.840 -0.038 0.000 0.747 34 L CB -0.345 41.714 42.059 -0.000 0.000 0.896 34 L HN -0.167 8.059 8.230 -0.006 0.000 0.432 35 A N -0.506 122.288 122.820 -0.042 0.000 1.865 35 A HA -0.362 4.007 4.320 -0.067 -0.089 0.217 35 A C 2.736 180.289 177.584 -0.053 0.000 1.191 35 A CA 3.119 55.127 52.037 -0.048 0.000 0.623 35 A CB -0.772 18.216 19.000 -0.021 0.000 0.826 35 A HN 0.413 8.442 8.150 -0.021 0.108 0.444 36 Q N -2.826 116.949 119.800 -0.040 0.000 2.224 36 Q HA -0.248 4.070 4.340 -0.036 0.000 0.203 36 Q C 2.379 178.351 176.000 -0.047 0.000 0.970 36 Q CA 2.031 57.811 55.803 -0.038 0.000 0.865 36 Q CB -0.316 28.405 28.738 -0.028 0.000 0.922 36 Q HN 0.070 8.320 8.270 -0.033 0.000 0.445 37 K N -1.323 119.044 120.400 -0.056 0.000 2.029 37 K HA -0.110 4.179 4.320 -0.052 0.000 0.205 37 K C 1.949 178.497 176.600 -0.086 0.000 1.042 37 K CA 2.045 58.294 56.287 -0.063 0.000 0.949 37 K CB 0.645 33.109 32.500 -0.059 0.000 0.740 37 K HN -0.506 7.696 8.250 -0.054 0.016 0.442 38 L N -2.843 118.308 121.223 -0.120 0.000 2.465 38 L HA -0.127 4.117 4.340 -0.160 0.000 0.224 38 L C 0.635 177.407 176.870 -0.163 0.000 1.145 38 L CA 0.521 55.258 54.840 -0.172 0.000 0.834 38 L CB 0.099 42.000 42.059 -0.262 0.000 0.944 38 L HN -0.005 8.155 8.230 -0.116 0.000 0.451 39 N N -1.282 117.348 118.700 -0.118 0.000 2.614 39 N HA -0.410 4.369 4.740 -0.074 -0.083 0.276 39 N C -1.754 173.684 175.510 -0.121 0.000 1.119 39 N CA 1.402 54.395 53.050 -0.096 0.000 0.742 39 N CB -1.417 37.027 38.487 -0.072 0.000 0.900 39 N HN -0.505 7.738 8.380 -0.102 0.076 0.549 40 L N -0.218 120.932 121.223 -0.122 0.000 2.376 40 L HA 0.385 4.676 4.340 -0.081 0.000 0.258 40 L C -0.498 176.345 176.870 -0.044 0.000 1.013 40 L CA -1.515 53.261 54.840 -0.107 0.000 0.822 40 L CB 4.373 46.309 42.059 -0.204 0.000 1.388 40 L HN -0.490 7.678 8.230 -0.103 0.000 0.413 41 E N -0.216 119.982 120.200 -0.003 0.000 2.313 41 E HA 0.099 4.453 4.350 0.007 0.000 0.272 41 E C 0.238 176.862 176.600 0.041 0.000 1.038 41 E CA -1.042 55.369 56.400 0.019 0.000 0.863 41 E CB 1.081 30.800 29.700 0.032 0.000 1.060 41 E HN 0.128 8.495 8.360 0.012 0.000 0.402 42 L N 3.554 124.800 121.223 0.038 0.000 2.051 42 L HA -0.416 3.961 4.340 0.062 0.000 0.214 42 L C 1.338 178.264 176.870 0.092 0.000 1.076 42 L CA 3.905 58.779 54.840 0.056 0.000 0.758 42 L CB -0.052 42.026 42.059 0.033 0.000 0.890 42 L HN 0.610 8.854 8.230 0.023 0.000 0.433 43 D N -2.492 117.958 120.400 0.084 0.000 2.116 43 D HA -0.339 4.362 4.640 0.101 0.000 0.193 43 D C 2.301 178.686 176.300 0.141 0.000 0.998 43 D CA 3.703 57.763 54.000 0.100 0.000 0.836 43 D CB -0.406 40.440 40.800 0.076 0.000 0.951 43 D HN 0.284 8.682 8.370 0.063 0.010 0.449 44 R N -2.093 118.498 120.500 0.152 0.000 2.091 44 R HA -0.294 4.173 4.340 0.211 0.000 0.238 44 R C 2.705 179.195 176.300 0.316 0.000 1.136 44 R CA 3.315 59.551 56.100 0.227 0.000 0.959 44 R CB 0.031 30.480 30.300 0.249 0.000 0.856 44 R HN -0.645 7.696 8.270 0.120 0.000 0.437 45 I N -0.449 120.281 120.570 0.266 0.000 2.439 45 I HA -0.414 4.004 4.170 0.414 0.000 0.251 45 I C 1.884 178.296 176.117 0.493 0.000 1.139 45 I CA 3.349 64.861 61.300 0.354 0.000 1.438 45 I CB -0.806 37.344 38.000 0.249 0.000 1.085 45 I HN -0.469 7.772 8.210 0.185 0.079 0.427 46 Q N 0.886 120.891 119.800 0.342 0.000 2.030 46 Q HA -0.340 4.223 4.340 0.372 0.000 0.204 46 Q C 2.818 179.007 176.000 0.315 0.000 0.986 46 Q CA 3.520 59.511 55.803 0.314 0.000 0.843 46 Q CB -0.272 28.577 28.738 0.186 0.000 0.904 46 Q HN 0.246 8.556 8.270 0.247 0.107 0.420 47 I N -0.665 120.050 120.570 0.241 0.000 2.264 47 I HA -0.409 3.842 4.170 0.135 0.000 0.248 47 I C 1.785 178.003 176.117 0.168 0.000 1.111 47 I CA 3.943 65.346 61.300 0.171 0.000 1.382 47 I CB -0.447 37.627 38.000 0.123 0.000 1.060 47 I HN 0.136 8.479 8.210 0.222 0.000 0.418 48 W N 1.457 122.796 121.300 0.066 0.000 2.353 48 W HA -0.467 4.124 4.660 -0.114 0.000 0.319 48 W C 1.617 178.076 176.519 -0.100 0.000 1.207 48 W CA 4.678 61.992 57.345 -0.052 0.000 1.291 48 W CB -0.038 29.411 29.460 -0.018 0.000 1.159 48 W HN -0.067 8.303 8.180 0.437 0.072 0.478 49 F N -2.381 117.762 119.950 0.323 0.000 2.126 49 F HA -0.579 3.903 4.527 -0.074 0.000 0.299 49 F C 2.434 178.266 175.800 0.053 0.000 1.096 49 F CA 4.762 62.873 58.000 0.185 0.000 1.255 49 F CB -0.234 39.018 39.000 0.420 0.000 0.997 49 F HN 0.438 9.047 8.300 0.692 0.105 0.479 50 Q N -2.112 117.861 119.800 0.288 0.000 2.123 50 Q HA -0.467 3.951 4.340 0.130 0.000 0.199 50 Q C 2.371 178.349 176.000 -0.036 0.000 0.966 50 Q CA 3.653 59.538 55.803 0.136 0.000 0.845 50 Q CB -0.168 28.665 28.738 0.159 0.000 0.907 50 Q HN 0.531 9.020 8.270 0.365 0.000 0.439 51 N N 0.359 118.984 118.700 -0.125 0.000 2.223 51 N HA -0.294 4.357 4.740 -0.147 0.000 0.185 51 N C 2.366 177.673 175.510 -0.340 0.000 1.016 51 N CA 3.343 56.261 53.050 -0.220 0.000 0.863 51 N CB -0.214 38.123 38.487 -0.250 0.000 0.983 51 N HN -0.060 8.262 8.380 -0.097 0.000 0.429 52 R N 1.017 121.182 120.500 -0.558 0.000 2.082 52 R HA -0.325 3.602 4.340 -0.688 0.000 0.234 52 R C 2.251 178.404 176.300 -0.244 0.000 1.136 52 R CA 3.190 58.873 56.100 -0.696 0.000 0.935 52 R CB -0.426 29.018 30.300 -1.426 0.000 0.842 52 R HN 0.267 8.084 8.270 -0.628 0.077 0.430 53 R N -0.935 119.538 120.500 -0.045 0.000 2.080 53 R HA -0.389 4.062 4.340 0.185 0.000 0.236 53 R C 2.245 178.542 176.300 -0.005 0.000 1.137 53 R CA 3.365 59.511 56.100 0.076 0.000 0.943 53 R CB -0.174 30.162 30.300 0.060 0.000 0.846 53 R HN -0.158 8.074 8.270 -0.063 0.000 0.431 54 A N -0.628 122.161 122.820 -0.052 0.000 1.892 54 A HA -0.397 3.901 4.320 -0.036 0.000 0.218 54 A C 1.850 179.399 177.584 -0.059 0.000 1.188 54 A CA 3.315 55.319 52.037 -0.055 0.000 0.631 54 A CB -0.761 18.199 19.000 -0.067 0.000 0.822 54 A HN 0.350 8.461 8.150 -0.064 0.000 0.447 55 K N -1.712 118.632 120.400 -0.093 0.000 2.026 55 K HA -0.337 3.937 4.320 -0.077 0.000 0.208 55 K C 2.297 178.874 176.600 -0.039 0.000 1.048 55 K CA 2.917 59.152 56.287 -0.086 0.000 0.929 55 K CB -0.068 32.348 32.500 -0.141 0.000 0.713 55 K HN -0.275 7.788 8.250 -0.136 0.106 0.439 56 L N -2.297 118.923 121.223 -0.006 0.000 2.079 56 L HA -0.265 4.097 4.340 0.037 0.000 0.210 56 L C 1.464 178.353 176.870 0.032 0.000 1.081 56 L CA 2.592 57.457 54.840 0.042 0.000 0.752 56 L CB -0.334 41.798 42.059 0.122 0.000 0.896 56 L HN -0.199 8.020 8.230 -0.019 0.000 0.433 57 K N -3.186 117.228 120.400 0.023 0.000 2.057 57 K HA -0.294 4.052 4.320 0.042 0.000 0.206 57 K C 1.771 178.386 176.600 0.026 0.000 1.050 57 K CA 2.438 58.744 56.287 0.031 0.000 0.935 57 K CB 0.706 33.222 32.500 0.026 0.000 0.715 57 K HN 0.154 8.414 8.250 0.017 0.000 0.439 58 R N -4.149 116.347 120.500 -0.006 0.000 2.991 58 R HA -0.289 4.027 4.340 -0.040 0.000 0.236 58 R C -1.265 174.998 176.300 -0.061 0.000 0.788 58 R CA 2.225 58.308 56.100 -0.028 0.000 1.764 58 R CB -1.073 29.218 30.300 -0.015 0.000 1.289 58 R HN 0.095 8.356 8.270 -0.014 0.000 0.583 59 S N -1.321 114.337 115.700 -0.070 0.000 2.627 59 S HA 0.227 4.572 4.470 -0.210 0.000 0.283 59 S C -1.825 172.690 174.600 -0.142 0.000 1.127 59 S CA -0.517 57.545 58.200 -0.231 0.000 0.863 59 S CB 2.462 65.389 63.200 -0.455 0.000 1.121 59 S HN -0.274 7.936 8.310 0.002 0.101 0.479 60 H N -2.135 116.928 119.070 -0.012 0.000 4.396 60 H HA -0.361 4.321 4.556 -0.007 -0.130 0.255 60 H C -1.208 174.114 175.328 -0.010 0.000 0.574 60 H CA 1.211 57.256 56.048 -0.006 0.000 0.744 60 H CB -0.293 29.473 29.762 0.006 0.000 0.934 60 H HN 0.286 8.297 8.280 -0.448 0.000 0.417 61 R N -0.653 119.927 120.500 0.133 0.000 2.663 61 R HA 0.153 4.523 4.340 0.051 0.000 0.267 61 R C -0.575 175.765 176.300 0.066 0.000 1.038 61 R CA -0.480 55.659 56.100 0.065 0.000 0.886 61 R CB 3.382 33.699 30.300 0.028 0.000 1.249 61 R HN -0.166 8.358 8.270 0.172 -0.151 0.463 62 E N 1.592 121.816 120.200 0.040 0.000 2.013 62 E HA -0.317 4.054 4.350 0.036 0.000 0.202 62 E C 2.002 178.641 176.600 0.064 0.000 1.018 62 E CA 3.030 59.453 56.400 0.038 0.000 0.834 62 E CB -0.149 29.560 29.700 0.015 0.000 0.770 62 E HN 0.434 8.808 8.360 0.023 0.000 0.459 63 S N -1.814 113.922 115.700 0.060 0.000 2.954 63 S HA -0.068 4.459 4.470 0.095 0.000 0.234 63 S C -0.851 173.821 174.600 0.120 0.000 0.978 63 S CA 0.439 58.689 58.200 0.083 0.000 1.045 63 S CB -0.724 62.509 63.200 0.055 0.000 0.807 63 S HN -0.005 8.328 8.310 0.039 0.000 0.508 64 Q N 0.402 120.287 119.800 0.141 0.000 2.456 64 Q HA 0.140 4.493 4.340 0.022 0.000 0.284 64 Q C -1.730 174.412 176.000 0.236 0.000 1.061 64 Q CA -0.316 55.545 55.803 0.096 0.000 0.799 64 Q CB 1.873 30.614 28.738 0.005 0.000 1.445 64 Q HN -0.531 7.698 8.270 0.137 0.124 0.411 65 F N 1.085 121.053 119.950 0.030 0.000 1.992 65 F HA 0.160 4.720 4.527 0.056 0.000 0.291 65 F C 0.680 176.502 175.800 0.037 0.000 0.983 65 F CA 0.008 58.031 58.000 0.037 0.000 1.181 65 F CB -0.766 38.246 39.000 0.020 0.000 1.419 65 F HN -0.023 8.005 8.300 -0.453 0.000 0.616 66 L N -0.120 120.588 121.223 -0.858 0.000 4.775 66 L HA -0.468 3.401 4.340 -0.784 0.000 0.388 66 L C 0.070 176.903 176.870 -0.061 0.000 1.571 66 L CA 1.527 56.057 54.840 -0.516 0.000 2.261 66 L CB -0.310 41.593 42.059 -0.260 0.000 1.390 66 L HN -0.199 6.602 8.230 -2.380 0.000 0.654 67 M N 0.000 119.670 119.600 0.117 0.000 2.572 67 M HA 0.000 4.563 4.480 0.138 0.000 0.227 67 M CA 0.000 55.395 55.300 0.159 0.000 0.988 67 M CB 0.000 32.757 32.600 0.262 0.000 1.302 67 M HN 0.000 8.248 8.290 0.086 0.093 0.411