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 2kx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLVPRGSMQ IFVKTLTGKT ITLEVEPSDT IENVKAKIQD KEGIPPDQQR DATA SEQUENCE LIFAGKQLED GRTLSEYNIQ KESTLHLVLR LRGYADLRED PDRQDHHPGS DATA SEQUENCE GAQ 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N -0.500 115.190 115.700 -0.016 0.000 2.707 2 S HA 0.301 4.764 4.470 -0.012 0.000 0.276 2 S C -0.920 173.655 174.600 -0.042 0.000 1.179 2 S CA -0.397 57.789 58.200 -0.024 0.000 0.992 2 S CB 1.653 64.837 63.200 -0.028 0.000 1.030 2 S HN -0.188 8.112 8.310 -0.017 0.000 0.554 3 L N 1.250 122.430 121.223 -0.071 0.000 2.322 3 L HA 0.368 4.666 4.340 -0.070 0.000 0.281 3 L C -1.075 175.699 176.870 -0.161 0.000 1.014 3 L CA -0.502 54.279 54.840 -0.098 0.000 0.815 3 L CB 1.416 43.423 42.059 -0.086 0.000 1.247 3 L HN 0.087 8.273 8.230 -0.074 0.000 0.421 4 V N 8.062 127.902 119.914 -0.122 0.000 2.555 4 V HA 0.203 4.243 4.120 -0.134 0.000 0.286 4 V C -1.795 174.208 176.094 -0.152 0.000 1.044 4 V CA -2.087 60.139 62.300 -0.125 0.000 1.026 4 V CB 0.958 32.734 31.823 -0.077 0.000 0.981 4 V HN 0.077 8.213 8.190 -0.089 0.000 0.480 5 P HA 0.033 4.346 4.420 -0.178 0.000 0.269 5 P C -1.823 175.433 177.300 -0.073 0.000 1.252 5 P CA -0.038 62.977 63.100 -0.143 0.000 0.780 5 P CB -0.107 31.525 31.700 -0.114 0.000 0.829 6 R N 0.579 121.043 120.500 -0.060 0.000 2.922 6 R HA 0.498 4.818 4.340 -0.033 0.000 0.256 6 R C 1.225 177.507 176.300 -0.031 0.000 1.138 6 R CA -2.882 53.194 56.100 -0.040 0.000 0.995 6 R CB 3.004 33.279 30.300 -0.042 0.000 1.226 6 R HN -0.312 7.917 8.270 -0.069 0.000 0.481 7 G N -0.169 108.618 108.800 -0.023 0.000 2.474 7 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.233 7 G HA3 -0.114 3.837 3.960 -0.014 0.000 0.233 7 G C -1.392 173.492 174.900 -0.027 0.000 1.278 7 G CA 0.496 45.586 45.100 -0.017 0.000 0.861 7 G HN 0.107 8.383 8.290 -0.023 0.000 0.567 8 S N 3.110 118.796 115.700 -0.023 0.000 2.592 8 S HA 0.109 4.556 4.470 -0.037 0.000 0.275 8 S C -1.166 173.424 174.600 -0.017 0.000 1.169 8 S CA -0.344 57.833 58.200 -0.037 0.000 0.958 8 S CB 2.428 65.578 63.200 -0.083 0.000 1.095 8 S HN -0.019 8.286 8.310 -0.008 0.000 0.471 9 M N 2.675 122.260 119.600 -0.024 0.000 2.662 9 M HA 0.493 4.970 4.480 -0.005 0.000 0.310 9 M C -2.569 173.699 176.300 -0.054 0.000 1.204 9 M CA -1.236 54.050 55.300 -0.024 0.000 0.891 9 M CB 3.076 35.662 32.600 -0.024 0.000 1.732 9 M HN 0.311 8.583 8.290 -0.031 0.000 0.467 10 Q N 1.559 121.308 119.800 -0.086 0.000 2.243 10 Q HA 0.708 5.133 4.340 -0.128 -0.162 0.252 10 Q C -0.370 175.452 176.000 -0.297 0.000 0.909 10 Q CA -0.561 55.142 55.803 -0.167 0.000 0.922 10 Q CB 1.924 30.557 28.738 -0.175 0.000 1.215 10 Q HN 0.202 8.430 8.270 -0.070 0.000 0.427 11 I N -2.628 117.750 120.570 -0.320 0.000 3.108 11 I HA 0.661 4.782 4.170 -0.418 -0.202 0.312 11 I C -2.013 173.832 176.117 -0.454 0.000 1.095 11 I CA -2.752 58.339 61.300 -0.348 0.000 1.000 11 I CB 3.801 41.740 38.000 -0.102 0.000 1.229 11 I HN 0.856 8.925 8.210 -0.234 0.000 0.454 12 F N -0.523 119.453 119.950 0.044 0.000 2.444 12 F HA 0.349 4.888 4.527 0.020 0.000 0.342 12 F C -0.931 174.884 175.800 0.024 0.000 1.121 12 F CA -1.363 56.655 58.000 0.029 0.000 0.997 12 F CB 1.543 40.559 39.000 0.028 0.000 1.130 12 F HN -0.451 7.853 8.300 0.008 0.000 0.454 13 V N 3.212 123.230 119.914 0.174 0.000 2.735 13 V HA 0.361 4.666 4.120 0.071 -0.143 0.310 13 V C -1.181 174.901 176.094 -0.020 0.000 1.061 13 V CA -1.535 60.803 62.300 0.064 0.000 0.913 13 V CB 3.127 34.972 31.823 0.036 0.000 1.005 13 V HN 0.310 8.613 8.190 0.188 0.000 0.428 14 K N 5.135 125.427 120.400 -0.182 0.000 2.138 14 K HA 0.561 4.911 4.320 -0.151 -0.121 0.263 14 K C -0.382 176.069 176.600 -0.247 0.000 0.965 14 K CA -1.621 54.493 56.287 -0.288 0.000 0.868 14 K CB 2.572 34.714 32.500 -0.597 0.000 1.083 14 K HN 0.942 8.942 8.250 -0.233 0.110 0.443 15 T N 0.351 114.823 114.554 -0.136 0.000 2.893 15 T HA 0.359 4.671 4.350 -0.063 0.000 0.279 15 T C 1.538 176.209 174.700 -0.049 0.000 0.991 15 T CA -2.051 60.008 62.100 -0.069 0.000 0.950 15 T CB 1.925 70.778 68.868 -0.025 0.000 1.223 15 T HN 0.191 8.266 8.240 -0.110 0.099 0.585 16 L N -6.408 114.811 121.223 -0.008 0.000 2.313 16 L HA 0.155 4.507 4.340 0.021 0.000 0.214 16 L C 0.810 177.687 176.870 0.011 0.000 1.119 16 L CA 2.126 56.973 54.840 0.013 0.000 0.809 16 L CB -0.255 41.819 42.059 0.025 0.000 0.933 16 L HN 0.205 8.435 8.230 -0.000 0.000 0.449 17 T N -0.862 113.695 114.554 0.004 0.000 3.273 17 T HA 0.049 4.405 4.350 0.009 0.000 0.254 17 T C 0.374 175.073 174.700 -0.002 0.000 1.002 17 T CA -0.762 61.340 62.100 0.005 0.000 0.913 17 T CB -0.417 68.456 68.868 0.007 0.000 1.056 17 T HN -0.638 7.562 8.240 0.001 0.040 0.576 18 G N 1.191 109.986 108.800 -0.008 0.000 2.321 18 G HA2 -0.396 3.552 3.960 -0.019 0.000 0.287 18 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.287 18 G C -1.005 173.882 174.900 -0.020 0.000 1.018 18 G CA 0.897 45.989 45.100 -0.014 0.000 0.855 18 G HN -0.517 7.663 8.290 -0.008 0.105 0.507 19 K N 0.445 120.831 120.400 -0.025 0.000 2.274 19 K HA 0.284 4.595 4.320 -0.015 0.000 0.262 19 K C -1.003 175.583 176.600 -0.023 0.000 0.961 19 K CA -1.632 54.645 56.287 -0.017 0.000 0.833 19 K CB 1.947 34.444 32.500 -0.005 0.000 1.102 19 K HN -0.563 7.647 8.250 -0.028 0.024 0.436 20 T N 8.552 123.098 114.554 -0.012 0.000 2.780 20 T HA 0.301 4.840 4.350 -0.010 -0.195 0.294 20 T C -0.680 174.047 174.700 0.046 0.000 0.949 20 T CA 0.573 62.678 62.100 0.008 0.000 1.074 20 T CB 0.418 69.289 68.868 0.006 0.000 0.910 20 T HN 0.377 8.610 8.240 -0.012 0.000 0.501 21 I N 6.845 127.449 120.570 0.057 0.000 2.404 21 I HA 0.351 4.559 4.170 0.063 0.000 0.293 21 I C -1.855 174.316 176.117 0.091 0.000 0.992 21 I CA -2.280 59.058 61.300 0.063 0.000 1.149 21 I CB 3.238 41.259 38.000 0.035 0.000 1.315 21 I HN 0.893 9.027 8.210 0.043 0.102 0.446 22 T N 9.900 124.506 114.554 0.087 0.000 2.832 22 T HA 0.164 4.687 4.350 0.052 -0.142 0.296 22 T C -1.132 173.569 174.700 0.002 0.000 0.968 22 T CA 0.831 62.961 62.100 0.051 0.000 1.107 22 T CB 0.499 69.401 68.868 0.056 0.000 0.916 22 T HN 0.305 8.593 8.240 0.080 0.000 0.517 23 L N 4.325 125.524 121.223 -0.040 0.000 2.350 23 L HA 0.462 4.793 4.340 -0.015 0.000 0.260 23 L C -2.858 173.978 176.870 -0.057 0.000 1.015 23 L CA -1.123 53.698 54.840 -0.032 0.000 0.821 23 L CB 4.440 46.489 42.059 -0.017 0.000 1.370 23 L HN 0.015 8.194 8.230 -0.085 0.000 0.416 24 E N 3.969 124.146 120.200 -0.038 0.000 2.199 24 E HA 0.740 5.230 4.350 -0.058 -0.175 0.265 24 E C -2.335 174.242 176.600 -0.038 0.000 0.882 24 E CA -1.372 55.003 56.400 -0.043 0.000 0.759 24 E CB 2.905 32.585 29.700 -0.033 0.000 1.148 24 E HN 0.194 8.539 8.360 -0.024 0.000 0.412 25 V N 5.062 124.953 119.914 -0.040 0.000 3.012 25 V HA 0.435 4.536 4.120 -0.030 0.000 0.307 25 V C -2.184 173.891 176.094 -0.032 0.000 1.166 25 V CA -2.701 59.580 62.300 -0.031 0.000 0.974 25 V CB 4.440 36.251 31.823 -0.021 0.000 1.040 25 V HN 0.367 8.530 8.190 -0.045 0.000 0.428 26 E N 7.066 127.248 120.200 -0.030 0.000 2.390 26 E HA 0.257 4.698 4.350 -0.031 -0.110 0.261 26 E C -1.247 175.338 176.600 -0.025 0.000 1.076 26 E CA -1.212 55.170 56.400 -0.029 0.000 0.905 26 E CB -0.876 28.805 29.700 -0.031 0.000 0.984 26 E HN -0.067 8.276 8.360 -0.029 0.000 0.427 27 P HA -0.019 4.387 4.420 -0.023 0.000 0.226 27 P C -0.275 177.007 177.300 -0.030 0.000 1.153 27 P CA 1.772 64.857 63.100 -0.024 0.000 0.777 27 P CB 0.506 32.194 31.700 -0.020 0.000 0.794 28 S N -3.316 112.366 115.700 -0.030 0.000 2.511 28 S HA -0.029 4.416 4.470 -0.041 0.000 0.214 28 S C -0.670 173.911 174.600 -0.031 0.000 0.997 28 S CA -0.309 57.871 58.200 -0.034 0.000 0.908 28 S CB 0.011 63.192 63.200 -0.032 0.000 0.803 28 S HN -0.045 8.204 8.310 -0.028 0.044 0.504 29 D N 0.688 121.073 120.400 -0.025 0.000 2.361 29 D HA 0.033 4.662 4.640 -0.019 0.000 0.239 29 D C -0.591 175.705 176.300 -0.007 0.000 1.200 29 D CA 1.366 55.355 54.000 -0.017 0.000 0.915 29 D CB 1.323 42.114 40.800 -0.016 0.000 1.170 29 D HN -0.374 7.860 8.370 -0.025 0.121 0.444 30 T N -5.167 109.389 114.554 0.003 0.000 2.937 30 T HA 0.415 4.885 4.350 0.039 -0.097 0.283 30 T C 1.498 176.223 174.700 0.042 0.000 1.012 30 T CA -2.471 59.646 62.100 0.029 0.000 0.997 30 T CB 3.440 72.322 68.868 0.023 0.000 1.136 30 T HN -0.236 8.003 8.240 -0.001 0.000 0.551 31 I N 0.131 120.746 120.570 0.076 0.000 2.399 31 I HA -0.455 3.733 4.170 0.030 0.000 0.254 31 I C 1.501 177.630 176.117 0.020 0.000 1.146 31 I CA 2.565 63.891 61.300 0.043 0.000 1.412 31 I CB -1.763 36.258 38.000 0.036 0.000 1.076 31 I HN 0.746 9.032 8.210 0.126 0.000 0.432 32 E N -1.488 118.724 120.200 0.021 0.000 2.153 32 E HA -0.401 3.952 4.350 0.006 0.000 0.194 32 E C 2.214 178.816 176.600 0.003 0.000 0.988 32 E CA 2.722 59.127 56.400 0.009 0.000 0.811 32 E CB -0.716 28.988 29.700 0.008 0.000 0.746 32 E HN -0.527 7.818 8.360 0.031 0.033 0.466 33 N N -1.250 117.452 118.700 0.003 0.000 2.300 33 N HA -0.136 4.601 4.740 -0.004 0.000 0.179 33 N C 2.270 177.779 175.510 -0.003 0.000 1.016 33 N CA 2.689 55.738 53.050 -0.002 0.000 0.876 33 N CB 0.338 38.821 38.487 -0.006 0.000 0.979 33 N HN -0.205 8.046 8.380 0.008 0.134 0.432 34 V N -0.363 119.551 119.914 -0.000 0.000 2.261 34 V HA -0.412 3.705 4.120 -0.005 0.000 0.246 34 V C 2.077 178.170 176.094 -0.002 0.000 1.047 34 V CA 3.899 66.198 62.300 -0.002 0.000 1.015 34 V CB -0.496 31.327 31.823 0.000 0.000 0.642 34 V HN -0.569 7.521 8.190 0.004 0.103 0.446 35 K N -0.749 119.650 120.400 -0.002 0.000 2.211 35 K HA -0.341 3.977 4.320 -0.004 0.000 0.204 35 K C 1.660 178.259 176.600 -0.003 0.000 1.047 35 K CA 2.977 59.261 56.287 -0.004 0.000 0.935 35 K CB -1.236 31.259 32.500 -0.008 0.000 0.728 35 K HN -0.356 7.893 8.250 -0.002 0.000 0.452 36 A N -0.888 121.930 122.820 -0.002 0.000 1.908 36 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 36 A C 1.340 178.925 177.584 0.002 0.000 1.181 36 A CA 2.561 54.597 52.037 -0.001 0.000 0.627 36 A CB -0.673 18.326 19.000 -0.002 0.000 0.818 36 A HN -0.520 7.493 8.150 -0.003 0.135 0.445 37 K N -3.373 117.027 120.400 0.001 0.000 2.228 37 K HA -0.106 4.217 4.320 0.005 0.000 0.202 37 K C 2.452 179.056 176.600 0.007 0.000 1.051 37 K CA 2.167 58.456 56.287 0.003 0.000 0.960 37 K CB 0.038 32.538 32.500 -0.001 0.000 0.743 37 K HN -0.678 7.471 8.250 -0.001 0.100 0.458 38 I N 0.612 121.185 120.570 0.006 0.000 2.361 38 I HA -0.421 3.757 4.170 0.013 0.000 0.251 38 I C 1.304 177.430 176.117 0.015 0.000 1.133 38 I CA 2.102 63.408 61.300 0.010 0.000 1.413 38 I CB -1.326 36.677 38.000 0.005 0.000 1.073 38 I HN -0.628 7.457 8.210 0.003 0.126 0.424 39 Q N -1.197 118.610 119.800 0.012 0.000 2.197 39 Q HA -0.412 3.989 4.340 0.018 -0.050 0.207 39 Q C 1.493 177.512 176.000 0.031 0.000 0.984 39 Q CA 3.262 59.076 55.803 0.018 0.000 0.869 39 Q CB -0.391 28.354 28.738 0.012 0.000 0.906 39 Q HN -0.311 7.940 8.270 0.007 0.024 0.426 40 D N -3.996 116.419 120.400 0.025 0.000 2.277 40 D HA -0.158 4.499 4.640 0.029 0.000 0.208 40 D C 1.087 177.405 176.300 0.030 0.000 0.962 40 D CA 2.036 56.052 54.000 0.026 0.000 0.865 40 D CB 0.121 40.933 40.800 0.019 0.000 0.939 40 D HN -0.632 7.629 8.370 0.019 0.120 0.510 41 K N -1.547 118.871 120.400 0.030 0.000 2.044 41 K HA -0.039 4.298 4.320 0.029 0.000 0.204 41 K C 1.595 178.223 176.600 0.046 0.000 1.045 41 K CA 1.904 58.210 56.287 0.033 0.000 0.951 41 K CB 0.730 33.247 32.500 0.027 0.000 0.738 41 K HN -0.360 7.736 8.250 0.027 0.170 0.443 42 E N -5.892 114.344 120.200 0.060 0.000 2.399 42 E HA 0.227 4.638 4.350 0.101 0.000 0.206 42 E C 0.100 176.792 176.600 0.154 0.000 0.812 42 E CA -0.638 55.824 56.400 0.103 0.000 1.138 42 E CB 3.270 33.029 29.700 0.098 0.000 1.140 42 E HN 0.042 8.431 8.360 0.048 0.000 0.536 43 G N 1.340 110.196 108.800 0.094 0.000 2.470 43 G HA2 -0.395 3.593 3.960 0.049 0.000 0.286 43 G HA3 -0.395 3.598 3.960 0.134 0.047 0.286 43 G C -2.103 172.819 174.900 0.037 0.000 1.115 43 G CA 0.387 45.542 45.100 0.091 0.000 1.122 43 G HN -0.364 7.921 8.290 0.058 0.041 0.522 44 I N -5.150 115.380 120.570 -0.066 0.000 2.740 44 I HA 0.555 4.495 4.170 -0.383 0.000 0.303 44 I C -2.899 173.135 176.117 -0.138 0.000 1.044 44 I CA -4.168 57.001 61.300 -0.219 0.000 1.064 44 I CB 1.863 39.716 38.000 -0.245 0.000 1.249 44 I HN -0.424 7.767 8.210 -0.031 0.000 0.433 45 P HA 0.255 4.635 4.420 -0.068 0.000 0.273 45 P C -0.995 176.261 177.300 -0.073 0.000 1.250 45 P CA -1.676 61.367 63.100 -0.095 0.000 0.793 45 P CB -0.832 30.810 31.700 -0.097 0.000 1.011 46 P HA 0.004 4.404 4.420 -0.032 0.000 0.219 46 P C -0.578 176.702 177.300 -0.034 0.000 1.150 46 P CA 2.068 65.147 63.100 -0.034 0.000 0.814 46 P CB 0.245 31.931 31.700 -0.022 0.000 0.787 47 D N -4.918 115.460 120.400 -0.038 0.000 2.264 47 D HA -0.177 4.448 4.640 -0.024 0.000 0.208 47 D C 1.264 177.540 176.300 -0.040 0.000 0.966 47 D CA 1.954 55.934 54.000 -0.033 0.000 0.864 47 D CB -0.259 40.522 40.800 -0.031 0.000 0.933 47 D HN 0.253 8.577 8.370 -0.042 0.021 0.499 48 Q N -3.966 115.798 119.800 -0.059 0.000 2.378 48 Q HA 0.164 4.475 4.340 -0.048 0.000 0.229 48 Q C -0.177 175.790 176.000 -0.055 0.000 0.882 48 Q CA 0.389 56.152 55.803 -0.066 0.000 0.936 48 Q CB 1.769 30.438 28.738 -0.115 0.000 1.092 48 Q HN -0.808 7.273 8.270 -0.070 0.147 0.535 49 Q N -0.071 119.697 119.800 -0.054 0.000 2.331 49 Q HA 0.130 4.451 4.340 -0.032 0.000 0.257 49 Q C -1.424 174.563 176.000 -0.022 0.000 0.957 49 Q CA -0.345 55.436 55.803 -0.037 0.000 0.923 49 Q CB 0.883 29.597 28.738 -0.040 0.000 1.212 49 Q HN -0.246 7.894 8.270 -0.059 0.095 0.443 50 R N 4.079 124.572 120.500 -0.012 0.000 2.621 50 R HA 0.260 4.591 4.340 -0.014 0.000 0.284 50 R C -2.005 174.295 176.300 0.001 0.000 0.998 50 R CA -1.263 54.832 56.100 -0.009 0.000 0.895 50 R CB 3.379 33.675 30.300 -0.006 0.000 1.195 50 R HN -0.119 8.146 8.270 -0.007 0.000 0.450 51 L N 3.190 124.406 121.223 -0.012 0.000 2.312 51 L HA 0.603 5.109 4.340 0.027 -0.150 0.281 51 L C -0.968 175.900 176.870 -0.003 0.000 1.070 51 L CA -1.210 53.628 54.840 -0.003 0.000 0.805 51 L CB 1.057 43.097 42.059 -0.032 0.000 1.174 51 L HN 0.629 8.843 8.230 -0.026 0.000 0.434 52 I N 0.727 121.330 120.570 0.054 0.000 2.569 52 I HA 0.249 4.429 4.170 0.018 0.000 0.296 52 I C -1.776 174.418 176.117 0.129 0.000 1.028 52 I CA -2.337 58.996 61.300 0.056 0.000 1.082 52 I CB 1.848 39.873 38.000 0.042 0.000 1.264 52 I HN 0.079 8.345 8.210 0.093 0.000 0.429 53 F N 6.437 126.335 119.950 -0.086 0.000 2.617 53 F HA 0.366 4.875 4.527 -0.029 0.000 0.325 53 F C -1.060 174.713 175.800 -0.045 0.000 1.179 53 F CA -0.867 57.095 58.000 -0.064 0.000 0.965 53 F CB 3.516 42.453 39.000 -0.105 0.000 1.232 53 F HN 0.650 8.885 8.300 0.099 0.124 0.461 54 A N 7.185 129.703 122.820 -0.503 0.000 2.832 54 A HA -0.437 3.664 4.320 -0.366 0.000 0.280 54 A C -0.407 177.087 177.584 -0.150 0.000 1.464 54 A CA 1.097 52.925 52.037 -0.347 0.000 0.804 54 A CB -2.013 16.802 19.000 -0.309 0.000 1.020 54 A HN 1.211 8.977 8.150 -0.639 0.000 0.563 55 G N -5.645 103.077 108.800 -0.131 0.000 2.199 55 G HA2 -0.465 3.435 3.960 -0.100 0.000 0.254 55 G HA3 -0.465 3.448 3.960 -0.078 0.000 0.254 55 G C -0.609 174.272 174.900 -0.033 0.000 0.982 55 G CA 0.021 45.071 45.100 -0.083 0.000 0.632 55 G HN 0.278 8.447 8.290 -0.162 0.024 0.529 56 K N 2.853 123.253 120.400 0.000 0.000 2.235 56 K HA 0.280 4.609 4.320 0.014 0.000 0.266 56 K C -0.686 175.924 176.600 0.017 0.000 0.980 56 K CA -2.266 54.038 56.287 0.028 0.000 0.849 56 K CB 1.214 33.757 32.500 0.071 0.000 1.098 56 K HN -0.226 7.808 8.250 0.001 0.217 0.445 57 Q N 4.702 124.500 119.800 -0.004 0.000 2.474 57 Q HA -0.030 4.438 4.340 -0.029 -0.145 0.256 57 Q C -0.702 175.238 176.000 -0.100 0.000 1.048 57 Q CA 0.544 56.327 55.803 -0.032 0.000 0.922 57 Q CB 0.334 29.062 28.738 -0.017 0.000 1.288 57 Q HN 0.332 8.603 8.270 0.002 0.000 0.484 58 L N 1.449 122.569 121.223 -0.172 0.000 2.334 58 L HA 0.423 4.471 4.340 -0.486 0.000 0.273 58 L C -0.899 175.893 176.870 -0.129 0.000 1.013 58 L CA -0.922 53.700 54.840 -0.363 0.000 0.816 58 L CB 1.492 43.191 42.059 -0.599 0.000 1.278 58 L HN 0.483 8.643 8.230 -0.117 0.000 0.431 59 E N -0.398 119.804 120.200 0.003 0.000 2.445 59 E HA 0.295 4.663 4.350 0.030 0.000 0.273 59 E C -0.991 175.699 176.600 0.151 0.000 0.961 59 E CA -1.864 54.582 56.400 0.077 0.000 0.807 59 E CB 2.427 32.173 29.700 0.077 0.000 1.362 59 E HN -0.127 8.284 8.360 0.086 0.000 0.453 60 D N -0.769 119.683 120.400 0.087 0.000 2.273 60 D HA -0.225 4.465 4.640 0.083 0.000 0.247 60 D C 1.518 177.856 176.300 0.064 0.000 1.313 60 D CA 1.214 55.257 54.000 0.072 0.000 0.974 60 D CB 0.516 41.337 40.800 0.035 0.000 1.157 60 D HN 0.035 8.440 8.370 0.057 0.000 0.533 61 G N -2.275 106.540 108.800 0.024 0.000 2.900 61 G HA2 -0.454 3.499 3.960 -0.011 0.000 0.223 61 G HA3 -0.454 3.504 3.960 -0.003 0.000 0.223 61 G C -0.177 174.696 174.900 -0.046 0.000 1.293 61 G CA 1.151 46.247 45.100 -0.007 0.000 0.792 61 G HN 0.456 8.758 8.290 0.019 0.000 0.527 62 R N 0.679 121.134 120.500 -0.074 0.000 2.607 62 R HA 0.393 4.619 4.340 -0.190 0.000 0.261 62 R C -1.172 175.039 176.300 -0.148 0.000 1.051 62 R CA -1.512 54.457 56.100 -0.218 0.000 1.110 62 R CB 1.141 31.090 30.300 -0.584 0.000 1.158 62 R HN -0.380 7.794 8.270 -0.008 0.092 0.543 63 T N -1.100 113.338 114.554 -0.193 0.000 2.952 63 T HA 0.348 4.806 4.350 -0.030 -0.126 0.286 63 T C 1.101 175.758 174.700 -0.070 0.000 1.024 63 T CA -1.970 60.075 62.100 -0.090 0.000 1.029 63 T CB 1.936 70.756 68.868 -0.079 0.000 1.094 63 T HN -0.295 7.788 8.240 -0.262 0.000 0.515 64 L N 2.571 123.795 121.223 0.002 0.000 2.081 64 L HA -0.315 4.079 4.340 0.089 0.000 0.212 64 L C 1.533 178.378 176.870 -0.043 0.000 1.080 64 L CA 3.176 58.025 54.840 0.015 0.000 0.754 64 L CB -1.078 40.980 42.059 -0.002 0.000 0.893 64 L HN 0.772 9.002 8.230 0.000 0.000 0.433 65 S N -2.566 113.098 115.700 -0.059 0.000 2.402 65 S HA -0.310 4.132 4.470 -0.046 0.000 0.229 65 S C 2.591 177.131 174.600 -0.100 0.000 1.021 65 S CA 3.052 61.214 58.200 -0.064 0.000 0.974 65 S CB -0.234 62.935 63.200 -0.052 0.000 0.800 65 S HN -0.536 7.731 8.310 -0.053 0.012 0.484 66 E N 0.958 121.057 120.200 -0.168 0.000 2.208 66 E HA -0.129 4.119 4.350 -0.171 0.000 0.193 66 E C 1.195 177.614 176.600 -0.300 0.000 0.988 66 E CA 1.976 58.225 56.400 -0.251 0.000 0.828 66 E CB 0.000 29.485 29.700 -0.359 0.000 0.763 66 E HN -0.316 7.797 8.360 -0.168 0.147 0.478 67 Y N -3.812 116.358 120.300 -0.216 0.000 2.470 67 Y HA -0.014 4.364 4.550 -0.288 0.000 0.284 67 Y C -1.415 174.129 175.900 -0.594 0.000 1.188 67 Y CA -0.243 57.617 58.100 -0.401 0.000 1.269 67 Y CB -0.837 37.322 38.460 -0.502 0.000 1.094 67 Y HN -0.682 7.348 8.280 -0.178 0.143 0.518 68 N N -4.303 114.304 118.700 -0.155 0.000 2.741 68 N HA -0.414 4.328 4.740 0.004 0.000 0.251 68 N C -1.135 174.353 175.510 -0.037 0.000 1.112 68 N CA 1.720 54.748 53.050 -0.036 0.000 0.750 68 N CB -1.217 37.359 38.487 0.148 0.000 1.119 68 N HN -0.616 7.498 8.380 -0.114 0.198 0.561 69 I N -0.642 119.821 120.570 -0.177 0.000 2.278 69 I HA -0.135 4.094 4.170 0.098 0.000 0.296 69 I C -0.663 175.470 176.117 0.027 0.000 1.121 69 I CA 0.600 61.864 61.300 -0.059 0.000 1.267 69 I CB -1.737 36.187 38.000 -0.126 0.000 1.447 69 I HN -0.303 7.741 8.210 -0.202 0.045 0.509 70 Q N 7.094 126.947 119.800 0.087 0.000 2.204 70 Q HA 0.129 4.488 4.340 0.032 0.000 0.175 70 Q C 0.935 176.960 176.000 0.041 0.000 1.020 70 Q CA -1.025 54.814 55.803 0.059 0.000 1.078 70 Q CB 1.069 29.853 28.738 0.077 0.000 1.228 70 Q HN -0.263 8.098 8.270 0.153 0.000 0.550 71 K N -2.576 117.835 120.400 0.019 0.000 2.486 71 K HA -0.215 4.149 4.320 -0.079 -0.091 0.194 71 K C 0.155 176.737 176.600 -0.029 0.000 1.033 71 K CA 2.080 58.344 56.287 -0.038 0.000 1.004 71 K CB -0.129 32.349 32.500 -0.037 0.000 0.798 71 K HN 0.470 8.736 8.250 0.028 0.000 0.495 72 E N -3.927 116.331 120.200 0.096 0.000 2.734 72 E HA 0.080 4.650 4.350 0.367 0.000 0.211 72 E C -1.013 175.736 176.600 0.248 0.000 0.991 72 E CA -1.495 55.046 56.400 0.234 0.000 1.065 72 E CB -0.925 28.900 29.700 0.208 0.000 1.047 72 E HN -0.053 8.287 8.360 0.094 0.076 0.470 73 S N 1.653 117.480 115.700 0.211 0.000 2.601 73 S HA 0.026 4.641 4.470 0.241 0.000 0.271 73 S C -0.438 174.318 174.600 0.261 0.000 1.305 73 S CA 0.344 58.698 58.200 0.257 0.000 1.022 73 S CB 1.694 65.088 63.200 0.324 0.000 0.940 73 S HN -0.675 7.660 8.310 0.150 0.065 0.525 74 T N 4.680 119.367 114.554 0.222 0.000 2.753 74 T HA 0.338 4.982 4.350 0.231 -0.155 0.297 74 T C -0.918 173.926 174.700 0.241 0.000 0.981 74 T CA -0.762 61.462 62.100 0.206 0.000 0.956 74 T CB 0.812 69.767 68.868 0.145 0.000 0.936 74 T HN 0.078 8.427 8.240 0.181 0.000 0.463 75 L N 5.706 127.069 121.223 0.232 0.000 2.334 75 L HA 0.597 5.242 4.340 0.270 -0.143 0.272 75 L C -1.334 175.655 176.870 0.198 0.000 1.020 75 L CA -1.901 53.074 54.840 0.224 0.000 0.812 75 L CB 3.033 45.181 42.059 0.148 0.000 1.264 75 L HN 0.140 8.487 8.230 0.196 0.000 0.439 76 H N 0.397 119.495 119.070 0.046 0.000 2.667 76 H HA 0.465 5.201 4.556 0.030 -0.162 0.353 76 H C -1.028 174.311 175.328 0.017 0.000 1.072 76 H CA -1.071 54.992 56.048 0.026 0.000 1.214 76 H CB 4.125 33.893 29.762 0.010 0.000 1.600 76 H HN -0.209 8.218 8.280 0.246 0.000 0.527 77 L N 2.015 123.275 121.223 0.061 0.000 2.280 77 L HA 0.855 5.472 4.340 0.044 -0.250 0.287 77 L C -0.740 176.158 176.870 0.046 0.000 1.023 77 L CA -1.340 53.524 54.840 0.040 0.000 0.819 77 L CB 0.490 42.555 42.059 0.010 0.000 1.212 77 L HN -0.314 7.908 8.230 -0.014 0.000 0.420 78 V N 1.156 121.095 119.914 0.042 0.000 2.459 78 V HA 0.397 4.541 4.120 0.041 0.000 0.295 78 V C -1.197 174.906 176.094 0.014 0.000 1.029 78 V CA -1.251 61.070 62.300 0.035 0.000 0.874 78 V CB 1.985 33.830 31.823 0.036 0.000 0.985 78 V HN -0.112 8.100 8.190 0.037 0.000 0.438 79 L N 5.381 126.611 121.223 0.012 0.000 2.317 79 L HA 0.489 5.063 4.340 -0.012 -0.240 0.281 79 L C 0.297 177.168 176.870 0.002 0.000 1.024 79 L CA -0.743 54.096 54.840 -0.001 0.000 0.810 79 L CB 1.844 43.902 42.059 -0.001 0.000 1.240 79 L HN 0.235 8.477 8.230 0.020 0.000 0.427 80 R N 4.663 125.160 120.500 -0.006 0.000 2.167 80 R HA 0.082 4.424 4.340 0.003 0.000 0.195 80 R C -0.818 175.480 176.300 -0.003 0.000 1.027 80 R CA 0.246 56.345 56.100 -0.002 0.000 1.114 80 R CB 1.002 31.300 30.300 -0.004 0.000 1.075 80 R HN 0.405 8.667 8.270 -0.014 0.000 0.538 81 L N -2.107 119.109 121.223 -0.012 0.000 2.391 81 L HA 0.426 4.765 4.340 -0.002 0.000 0.266 81 L C -1.016 175.842 176.870 -0.018 0.000 1.035 81 L CA -1.710 53.123 54.840 -0.012 0.000 0.877 81 L CB 1.395 43.445 42.059 -0.016 0.000 1.504 81 L HN -0.256 7.962 8.230 -0.020 0.000 0.503 82 R N -0.638 119.855 120.500 -0.011 0.000 2.686 82 R HA 0.180 4.500 4.340 -0.033 0.000 0.286 82 R C -1.530 174.755 176.300 -0.024 0.000 0.969 82 R CA -0.287 55.810 56.100 -0.006 0.000 0.898 82 R CB 2.596 32.927 30.300 0.050 0.000 1.183 82 R HN 0.049 8.316 8.270 -0.005 0.000 0.456 83 G N 2.212 110.963 108.800 -0.081 0.000 2.710 83 G HA2 0.147 4.097 3.960 -0.017 0.000 0.198 83 G HA3 0.147 4.025 3.960 -0.136 0.000 0.198 83 G C -1.474 173.449 174.900 0.038 0.000 1.797 83 G CA 0.170 45.228 45.100 -0.069 0.000 0.759 83 G HN 0.226 8.418 8.290 -0.163 0.000 0.808 84 Y N -1.800 118.502 120.300 0.003 0.000 3.589 84 Y HA -0.351 4.201 4.550 0.003 0.000 0.218 84 Y C -0.480 175.422 175.900 0.003 0.000 1.234 84 Y CA -0.374 57.728 58.100 0.003 0.000 1.576 84 Y CB -2.554 35.908 38.460 0.003 0.000 1.487 84 Y HN -0.043 8.047 8.280 -0.317 0.000 0.616 85 A N -2.960 119.922 122.820 0.103 0.000 2.713 85 A HA 0.080 4.447 4.320 0.079 0.000 0.296 85 A C -1.300 176.313 177.584 0.049 0.000 1.255 85 A CA -0.007 52.071 52.037 0.069 0.000 0.955 85 A CB 0.210 19.235 19.000 0.043 0.000 1.149 85 A HN -0.287 7.879 8.150 0.050 0.014 0.538 86 D N -1.857 118.578 120.400 0.059 0.000 2.652 86 D HA 0.281 4.940 4.640 0.033 0.000 0.285 86 D C -1.292 175.039 176.300 0.052 0.000 1.173 86 D CA -0.373 53.652 54.000 0.041 0.000 0.981 86 D CB 2.741 43.555 40.800 0.024 0.000 1.440 86 D HN -0.332 8.014 8.370 0.090 0.078 0.485 87 L N -1.742 119.503 121.223 0.037 0.000 2.277 87 L HA 0.459 4.828 4.340 0.047 0.000 0.254 87 L C -0.719 176.168 176.870 0.029 0.000 1.044 87 L CA -0.618 54.244 54.840 0.036 0.000 0.842 87 L CB 2.205 44.281 42.059 0.027 0.000 1.422 87 L HN -0.158 8.089 8.230 0.028 0.000 0.422 88 R N 0.678 121.195 120.500 0.028 0.000 2.523 88 R HA 0.303 4.654 4.340 0.018 0.000 0.278 88 R C -2.361 173.950 176.300 0.019 0.000 1.150 88 R CA -0.331 55.783 56.100 0.022 0.000 0.987 88 R CB 1.742 32.057 30.300 0.025 0.000 1.232 88 R HN 0.582 8.870 8.270 0.029 0.000 0.424 89 E N 3.386 123.595 120.200 0.015 0.000 2.415 89 E HA 0.201 4.559 4.350 0.014 0.000 0.302 89 E C -1.925 174.682 176.600 0.011 0.000 0.907 89 E CA -0.072 56.336 56.400 0.013 0.000 0.798 89 E CB 1.296 31.003 29.700 0.012 0.000 1.315 89 E HN 0.198 8.567 8.360 0.014 0.000 0.396 90 D N 3.601 124.007 120.400 0.011 0.000 2.836 90 D HA 0.144 4.790 4.640 0.010 0.000 0.215 90 D C -2.200 174.107 176.300 0.011 0.000 1.255 90 D CA -1.339 52.668 54.000 0.011 0.000 0.822 90 D CB 2.003 42.809 40.800 0.011 0.000 1.656 90 D HN -0.489 7.888 8.370 0.012 0.000 0.511 91 P HA 0.066 4.492 4.420 0.009 0.000 0.288 91 P C -1.025 176.283 177.300 0.014 0.000 1.291 91 P CA -0.145 62.961 63.100 0.011 0.000 0.766 91 P CB 0.570 32.276 31.700 0.010 0.000 1.242 92 D N -4.909 115.499 120.400 0.014 0.000 2.945 92 D HA -0.297 4.354 4.640 0.017 0.000 0.225 92 D C -0.761 175.550 176.300 0.019 0.000 1.158 92 D CA 1.400 55.412 54.000 0.021 0.000 0.805 92 D CB -0.870 39.950 40.800 0.032 0.000 1.098 92 D HN 0.236 8.613 8.370 0.011 0.000 0.426 93 R N -1.608 118.899 120.500 0.010 0.000 2.782 93 R HA 0.208 4.556 4.340 0.013 0.000 0.258 93 R C 0.588 176.888 176.300 -0.000 0.000 1.055 93 R CA -0.843 55.262 56.100 0.009 0.000 1.065 93 R CB 1.184 31.491 30.300 0.010 0.000 1.172 93 R HN -0.376 7.868 8.270 0.008 0.031 0.510 94 Q N -1.113 118.688 119.800 0.001 0.000 2.463 94 Q HA -0.266 4.078 4.340 0.006 0.000 0.299 94 Q C -1.902 174.090 176.000 -0.012 0.000 1.353 94 Q CA 0.790 56.594 55.803 0.001 0.000 0.828 94 Q CB -0.881 27.859 28.738 0.004 0.000 1.157 94 Q HN 0.264 8.537 8.270 0.005 0.000 0.436 95 D N -3.310 117.069 120.400 -0.035 0.000 2.757 95 D HA 0.021 4.625 4.640 -0.060 0.000 0.249 95 D C -1.145 175.078 176.300 -0.129 0.000 1.168 95 D CA -0.865 53.078 54.000 -0.094 0.000 0.870 95 D CB 1.344 42.048 40.800 -0.160 0.000 1.411 95 D HN -0.303 8.050 8.370 -0.028 0.000 0.525 96 H N 2.530 121.498 119.070 -0.169 0.000 2.690 96 H HA 0.132 4.647 4.556 -0.069 0.000 0.314 96 H C -0.716 174.494 175.328 -0.197 0.000 1.069 96 H CA 0.190 56.164 56.048 -0.123 0.000 1.436 96 H CB 0.775 30.498 29.762 -0.066 0.000 1.462 96 H HN 0.058 8.358 8.280 0.033 0.000 0.511 97 H N 5.839 124.798 119.070 -0.185 0.000 2.651 97 H HA 0.292 4.860 4.556 0.020 0.000 0.353 97 H C -1.961 173.344 175.328 -0.038 0.000 1.178 97 H CA -2.498 53.512 56.048 -0.063 0.000 1.224 97 H CB 1.647 31.360 29.762 -0.082 0.000 1.702 97 H HN 0.211 8.257 8.280 -0.391 0.000 0.550 98 P HA 0.046 4.552 4.420 0.144 0.000 0.282 98 P C -1.317 176.019 177.300 0.058 0.000 1.286 98 P CA -0.497 62.675 63.100 0.120 0.000 0.777 98 P CB 1.322 33.080 31.700 0.098 0.000 1.184 99 G N -4.825 104.002 108.800 0.044 0.000 2.730 99 G HA2 0.202 4.255 3.960 0.002 0.000 0.289 99 G HA3 0.202 4.175 3.960 0.022 0.000 0.289 99 G C -2.225 172.680 174.900 0.010 0.000 1.341 99 G CA -0.770 44.341 45.100 0.018 0.000 0.932 99 G HN -0.075 8.247 8.290 0.054 0.000 0.481 100 S N -2.328 113.372 115.700 -0.001 0.000 2.636 100 S HA 0.110 4.581 4.470 0.002 0.000 0.266 100 S C -0.763 173.833 174.600 -0.007 0.000 1.147 100 S CA -0.363 57.835 58.200 -0.003 0.000 0.815 100 S CB 2.061 65.255 63.200 -0.009 0.000 1.119 100 S HN 0.237 8.623 8.310 -0.004 -0.078 0.470 101 G N 0.080 108.876 108.800 -0.007 0.000 2.712 101 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.683 101 G HA3 -0.178 3.775 3.960 -0.011 0.000 0.683 101 G C -1.499 173.398 174.900 -0.006 0.000 1.320 101 G CA -0.737 44.358 45.100 -0.009 0.000 0.847 101 G HN -0.164 8.122 8.290 -0.006 0.000 0.553 102 A N -0.493 122.323 122.820 -0.007 0.000 2.350 102 A HA 0.483 4.801 4.320 -0.002 0.000 0.318 102 A C -1.512 176.068 177.584 -0.006 0.000 1.132 102 A CA -0.275 51.760 52.037 -0.005 0.000 0.811 102 A CB 1.102 20.099 19.000 -0.004 0.000 1.313 102 A HN 0.103 8.248 8.150 -0.009 0.000 0.454 103 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 103 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 103 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 103 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 103 Q HN 0.000 8.269 8.270 -0.002 0.000 0.481