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 1pa4_1_A DATA FIRST_RESID 6 DATA SEQUENCE KERLENDIIR LINRTVIHEI YNETVKTGHV THVKLSDDLL HVTVYLDCYN DATA SEQUENCE REQIDRVVGA FNQAKGVFSR VLAHNLYLAK AVQIHFVKDK AIDNAM 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 6 K HA 0.000 4.322 4.320 0.003 0.000 0.191 6 K C 0.000 176.602 176.600 0.004 0.000 0.988 6 K CA 0.000 56.288 56.287 0.003 0.000 0.838 6 K CB 0.000 32.502 32.500 0.003 0.000 1.064 7 E N -0.761 119.441 120.200 0.004 0.000 2.967 7 E HA 0.017 4.370 4.350 0.004 0.000 0.287 7 E C -0.620 175.982 176.600 0.004 0.000 1.132 7 E CA 0.139 56.542 56.400 0.004 0.000 2.067 7 E CB 0.857 30.561 29.700 0.005 0.000 2.121 7 E HN 0.081 8.443 8.360 0.004 0.000 1.046 8 R N -2.444 118.059 120.500 0.005 0.000 3.569 8 R HA -0.380 3.963 4.340 0.006 0.000 0.584 8 R C 0.787 177.091 176.300 0.006 0.000 0.241 8 R CA 1.479 57.582 56.100 0.005 0.000 1.805 8 R CB -0.309 29.994 30.300 0.004 0.000 0.922 8 R HN -0.057 8.216 8.270 0.005 0.000 0.601 9 L N -3.437 117.791 121.223 0.007 0.000 2.064 9 L HA -0.380 3.967 4.340 0.011 0.000 0.216 9 L C 1.347 178.222 176.870 0.008 0.000 1.077 9 L CA 3.325 58.171 54.840 0.010 0.000 0.766 9 L CB -0.548 41.518 42.059 0.011 0.000 0.890 9 L HN 0.191 8.425 8.230 0.007 0.000 0.435 10 E N -0.010 120.193 120.200 0.005 0.000 2.045 10 E HA -0.650 3.702 4.350 0.003 0.000 0.212 10 E C 2.140 178.740 176.600 0.000 0.000 1.039 10 E CA 3.562 59.964 56.400 0.002 0.000 0.860 10 E CB -0.419 29.280 29.700 -0.001 0.000 0.776 10 E HN 0.110 8.473 8.360 0.005 -0.000 0.467 11 N N -1.659 117.041 118.700 -0.000 0.000 2.184 11 N HA -0.356 4.379 4.740 -0.009 0.000 0.190 11 N C 2.001 177.509 175.510 -0.002 0.000 1.011 11 N CA 3.328 56.377 53.050 -0.003 0.000 0.867 11 N CB -0.138 38.349 38.487 0.001 0.000 0.993 11 N HN -0.100 8.153 8.380 0.002 0.128 0.433 12 D N -0.776 119.626 120.400 0.005 0.000 2.097 12 D HA -0.239 4.407 4.640 0.010 0.000 0.195 12 D C 2.208 178.515 176.300 0.011 0.000 0.989 12 D CA 3.401 57.408 54.000 0.010 0.000 0.827 12 D CB -0.112 40.698 40.800 0.016 0.000 0.966 12 D HN -0.596 7.645 8.370 0.006 0.133 0.456 13 I N -0.294 120.282 120.570 0.010 0.000 2.226 13 I HA -0.519 3.663 4.170 0.020 0.000 0.245 13 I C 1.990 178.103 176.117 -0.007 0.000 1.100 13 I CA 4.003 65.308 61.300 0.010 0.000 1.374 13 I CB -0.076 37.932 38.000 0.013 0.000 1.057 13 I HN 0.027 8.153 8.210 0.009 0.089 0.413 14 I N -0.677 119.883 120.570 -0.017 0.000 2.179 14 I HA -0.525 3.618 4.170 -0.045 0.000 0.242 14 I C 1.859 177.950 176.117 -0.045 0.000 1.088 14 I CA 3.167 64.444 61.300 -0.039 0.000 1.357 14 I CB -0.611 37.363 38.000 -0.044 0.000 1.051 14 I HN -0.068 8.057 8.210 -0.012 0.078 0.409 15 R N -0.429 120.056 120.500 -0.026 0.000 2.189 15 R HA -0.287 4.035 4.340 -0.030 0.000 0.223 15 R C 2.403 178.700 176.300 -0.006 0.000 1.092 15 R CA 3.140 59.230 56.100 -0.017 0.000 0.989 15 R CB -0.315 29.983 30.300 -0.003 0.000 0.876 15 R HN 0.052 8.133 8.270 -0.016 0.179 0.457 16 L N 0.675 121.899 121.223 0.001 0.000 1.961 16 L HA -0.380 3.975 4.340 0.025 0.000 0.210 16 L C 1.802 178.679 176.870 0.011 0.000 1.072 16 L CA 4.042 58.893 54.840 0.018 0.000 0.749 16 L CB -0.106 41.973 42.059 0.034 0.000 0.889 16 L HN -0.074 8.000 8.230 -0.001 0.156 0.432 17 I N -2.140 118.417 120.570 -0.023 0.000 2.315 17 I HA -0.577 3.593 4.170 0.000 0.000 0.251 17 I C 2.047 178.146 176.117 -0.030 0.000 1.125 17 I CA 2.559 63.818 61.300 -0.068 0.000 1.392 17 I CB -1.370 36.486 38.000 -0.239 0.000 1.065 17 I HN -0.385 7.805 8.210 -0.034 0.000 0.424 18 N N 0.281 118.962 118.700 -0.031 0.000 2.058 18 N HA -0.335 4.401 4.740 -0.007 0.000 0.191 18 N C 1.961 177.485 175.510 0.024 0.000 1.037 18 N CA 3.176 56.221 53.050 -0.007 0.000 0.848 18 N CB -0.169 38.306 38.487 -0.019 0.000 1.021 18 N HN -0.499 7.757 8.380 -0.039 0.100 0.422 19 R N -0.726 119.786 120.500 0.020 0.000 2.154 19 R HA -0.249 4.104 4.340 0.021 0.000 0.248 19 R C 1.914 178.238 176.300 0.039 0.000 1.155 19 R CA 2.592 58.706 56.100 0.024 0.000 0.979 19 R CB -0.408 29.901 30.300 0.016 0.000 0.869 19 R HN 0.155 8.258 8.270 0.011 0.174 0.452 20 T N -0.216 114.373 114.554 0.058 0.000 2.668 20 T HA -0.307 4.078 4.350 0.058 0.000 0.258 20 T C 1.406 176.157 174.700 0.086 0.000 1.051 20 T CA 4.333 66.483 62.100 0.082 0.000 1.155 20 T CB 0.343 69.298 68.868 0.145 0.000 0.864 20 T HN -0.508 7.627 8.240 0.057 0.139 0.413 21 V N 0.556 120.538 119.914 0.113 0.000 2.418 21 V HA -0.390 3.784 4.120 0.090 0.000 0.258 21 V C 1.198 177.333 176.094 0.069 0.000 1.088 21 V CA 3.188 65.544 62.300 0.093 0.000 1.091 21 V CB -0.739 31.139 31.823 0.090 0.000 0.669 21 V HN -0.257 8.012 8.190 0.131 0.000 0.461 22 I N -0.385 120.228 120.570 0.071 0.000 2.471 22 I HA -0.303 3.911 4.170 0.073 0.000 0.294 22 I C -0.749 175.456 176.117 0.148 0.000 1.123 22 I CA 0.190 61.537 61.300 0.078 0.000 1.336 22 I CB -3.298 34.730 38.000 0.047 0.000 1.430 22 I HN -0.430 7.693 8.210 0.065 0.126 0.533 23 H N 3.252 122.308 119.070 -0.025 0.000 3.829 23 H HA -0.362 4.162 4.556 -0.054 0.000 0.153 23 H C -1.244 174.042 175.328 -0.070 0.000 0.816 23 H CA 1.041 57.060 56.048 -0.048 0.000 1.249 23 H CB -0.228 29.509 29.762 -0.042 0.000 0.854 23 H HN 0.203 8.561 8.280 0.129 0.000 0.467 24 E N -1.361 118.835 120.200 -0.007 0.000 2.334 24 E HA 0.236 4.493 4.350 -0.155 0.000 0.256 24 E C -1.252 175.306 176.600 -0.069 0.000 0.958 24 E CA -2.197 54.157 56.400 -0.076 0.000 0.821 24 E CB 2.470 32.149 29.700 -0.036 0.000 1.269 24 E HN -0.515 7.652 8.360 0.047 0.222 0.413 25 I N -2.779 117.739 120.570 -0.086 0.000 7.202 25 I HA -0.261 3.853 4.170 -0.092 0.000 0.126 25 I C -1.306 174.808 176.117 -0.006 0.000 1.836 25 I CA -0.104 61.158 61.300 -0.064 0.000 2.038 25 I CB -1.317 36.648 38.000 -0.059 0.000 3.612 25 I HN 0.248 8.399 8.210 -0.099 0.000 0.169 26 Y N 6.416 126.652 120.300 -0.107 0.000 2.954 26 Y HA -0.412 4.092 4.550 -0.078 0.000 0.351 26 Y C -0.078 175.789 175.900 -0.054 0.000 1.282 26 Y CA 1.196 59.249 58.100 -0.079 0.000 1.614 26 Y CB 0.205 38.616 38.460 -0.081 0.000 1.183 26 Y HN 0.029 8.492 8.280 0.304 0.000 0.566 27 N N 3.952 122.669 118.700 0.029 0.000 2.441 27 N HA -0.316 4.426 4.740 0.004 0.000 0.292 27 N C -1.132 174.395 175.510 0.028 0.000 1.378 27 N CA 0.264 53.333 53.050 0.030 0.000 0.651 27 N CB -0.215 38.308 38.487 0.060 0.000 0.926 27 N HN 0.148 8.484 8.380 -0.072 0.000 0.517 28 E N 2.215 122.424 120.200 0.016 0.000 2.966 28 E HA -0.337 4.033 4.350 0.032 0.000 0.254 28 E C -0.638 175.989 176.600 0.046 0.000 0.923 28 E CA 2.009 58.429 56.400 0.033 0.000 0.960 28 E CB 0.174 29.897 29.700 0.037 0.000 0.901 28 E HN 0.395 8.757 8.360 0.003 0.000 0.525 29 T N 5.047 119.639 114.554 0.063 0.000 3.601 29 T HA -0.026 4.363 4.350 0.065 0.000 0.242 29 T C 0.530 175.310 174.700 0.133 0.000 0.958 29 T CA 1.115 63.264 62.100 0.080 0.000 1.120 29 T CB 0.974 69.884 68.868 0.071 0.000 1.154 29 T HN 0.129 8.407 8.240 0.063 0.000 0.375 30 V N 0.806 120.811 119.914 0.152 0.000 2.794 30 V HA -0.324 4.037 4.120 0.402 0.000 0.260 30 V C 0.923 177.149 176.094 0.220 0.000 1.103 30 V CA 3.163 65.613 62.300 0.250 0.000 1.125 30 V CB -0.602 31.236 31.823 0.025 0.000 0.702 30 V HN 0.162 8.414 8.190 0.104 0.000 0.494 31 K N -2.371 118.119 120.400 0.150 0.000 2.360 31 K HA -0.312 4.092 4.320 0.140 0.000 0.201 31 K C 0.675 177.395 176.600 0.199 0.000 1.046 31 K CA 2.509 58.885 56.287 0.149 0.000 0.940 31 K CB -1.178 31.388 32.500 0.110 0.000 0.748 31 K HN -0.176 8.172 8.250 0.118 -0.028 0.465 32 T N -2.507 112.171 114.554 0.208 0.000 3.044 32 T HA 0.019 4.508 4.350 0.231 0.000 0.255 32 T C 1.846 176.712 174.700 0.276 0.000 1.073 32 T CA 1.860 64.100 62.100 0.234 0.000 1.125 32 T CB 0.099 69.087 68.868 0.200 0.000 0.908 32 T HN 0.143 8.318 8.240 0.194 0.181 0.480 33 G N 1.296 110.271 108.800 0.292 0.000 2.955 33 G HA2 -0.332 3.775 3.960 0.246 0.000 0.210 33 G HA3 -0.332 3.843 3.960 0.360 0.000 0.210 33 G C -0.984 174.108 174.900 0.321 0.000 1.364 33 G CA 1.798 47.076 45.100 0.298 0.000 0.788 33 G HN -0.409 7.929 8.290 0.299 0.131 0.715 34 H N -3.425 115.742 119.070 0.162 0.000 3.560 34 H HA -0.205 4.414 4.556 0.105 0.000 0.375 34 H C -0.755 174.627 175.328 0.091 0.000 1.149 34 H CA -0.506 55.608 56.048 0.110 0.000 1.205 34 H CB -0.465 29.349 29.762 0.088 0.000 1.496 34 H HN -0.174 8.265 8.280 0.265 0.000 0.405 35 V N 3.925 123.881 119.914 0.070 0.000 3.139 35 V HA -0.057 4.128 4.120 0.108 0.000 0.307 35 V C 0.188 176.320 176.094 0.065 0.000 1.095 35 V CA 1.587 63.932 62.300 0.074 0.000 1.160 35 V CB 1.173 33.025 31.823 0.048 0.000 1.003 35 V HN 0.003 8.197 8.190 0.006 0.000 0.489 36 T N -2.002 112.585 114.554 0.055 0.000 3.144 36 T HA 0.201 4.565 4.350 0.023 0.000 0.290 36 T C -0.936 173.733 174.700 -0.052 0.000 0.966 36 T CA -0.575 61.530 62.100 0.010 0.000 0.907 36 T CB 0.383 69.258 68.868 0.011 0.000 1.152 36 T HN 0.117 8.399 8.240 0.070 0.000 0.532 37 H N -0.291 118.654 119.070 -0.208 0.000 1.762 37 H HA 0.092 4.481 4.556 -0.278 0.000 0.147 37 H C -0.857 174.317 175.328 -0.256 0.000 1.063 37 H CA 0.140 55.961 56.048 -0.378 0.000 1.081 37 H CB 1.966 31.160 29.762 -0.947 0.000 0.814 37 H HN -0.736 7.547 8.280 0.006 0.000 0.296 38 V N 1.573 121.432 119.914 -0.091 0.000 5.195 38 V HA -0.410 3.902 4.120 0.080 -0.144 0.361 38 V C -1.664 174.379 176.094 -0.085 0.000 0.690 38 V CA 0.910 63.202 62.300 -0.014 0.000 1.388 38 V CB -0.318 31.512 31.823 0.012 0.000 1.652 38 V HN -0.143 8.009 8.190 -0.063 0.000 0.461 39 K N 7.358 127.699 120.400 -0.099 0.000 2.339 39 K HA 0.040 4.253 4.320 -0.179 0.000 0.286 39 K C -1.256 175.327 176.600 -0.028 0.000 1.050 39 K CA -1.598 54.616 56.287 -0.121 0.000 0.956 39 K CB 0.589 33.008 32.500 -0.135 0.000 0.990 39 K HN -0.368 7.879 8.250 -0.004 0.000 0.475 40 L N 5.627 126.833 121.223 -0.028 0.000 2.261 40 L HA 0.254 4.727 4.340 0.028 -0.117 0.289 40 L C 0.150 177.027 176.870 0.012 0.000 1.059 40 L CA -0.861 53.983 54.840 0.007 0.000 0.816 40 L CB -0.147 41.914 42.059 0.004 0.000 1.191 40 L HN 0.385 8.584 8.230 -0.050 0.000 0.431 41 S N 5.188 120.915 115.700 0.045 0.000 2.400 41 S HA -0.047 4.425 4.470 0.004 0.000 0.295 41 S C -0.409 174.213 174.600 0.037 0.000 1.113 41 S CA 1.050 59.271 58.200 0.036 0.000 1.064 41 S CB 0.523 63.761 63.200 0.064 0.000 0.990 41 S HN 0.817 9.064 8.310 0.078 0.110 0.502 42 D N 5.481 125.888 120.400 0.012 0.000 3.927 42 D HA -0.366 4.274 4.640 0.001 0.000 0.204 42 D C -0.379 175.931 176.300 0.016 0.000 1.093 42 D CA 2.984 56.990 54.000 0.012 0.000 2.340 42 D CB -0.326 40.487 40.800 0.021 0.000 1.185 42 D HN 0.408 8.778 8.370 -0.001 0.000 0.443 43 D N -4.002 116.415 120.400 0.029 0.000 1.825 43 D HA 0.050 4.702 4.640 0.019 0.000 0.468 43 D C -1.522 174.799 176.300 0.036 0.000 1.150 43 D CA 1.409 55.424 54.000 0.026 0.000 1.197 43 D CB 1.959 42.773 40.800 0.022 0.000 2.044 43 D HN -0.054 8.296 8.370 0.043 0.045 0.452 44 L N -3.303 117.948 121.223 0.047 0.000 3.606 44 L HA 0.288 4.660 4.340 0.053 0.000 0.336 44 L C 0.068 176.980 176.870 0.070 0.000 1.300 44 L CA -0.464 54.408 54.840 0.054 0.000 1.050 44 L CB 0.442 42.530 42.059 0.047 0.000 1.439 44 L HN -0.267 7.992 8.230 0.049 0.000 0.621 45 L N 0.806 122.088 121.223 0.097 0.000 2.022 45 L HA -0.085 4.456 4.340 0.119 -0.129 0.204 45 L C 0.099 177.103 176.870 0.222 0.000 1.076 45 L CA 2.806 57.744 54.840 0.163 0.000 0.749 45 L CB 1.107 43.269 42.059 0.171 0.000 0.903 45 L HN -0.848 7.435 8.230 0.088 0.000 0.439 46 H N -4.932 114.163 119.070 0.041 0.000 2.690 46 H HA 0.481 5.341 4.556 0.085 -0.252 0.368 46 H C -1.346 174.015 175.328 0.054 0.000 1.150 46 H CA -1.736 54.349 56.048 0.062 0.000 1.174 46 H CB 3.681 33.478 29.762 0.058 0.000 1.684 46 H HN -0.752 7.677 8.280 0.249 0.000 0.538 47 V N 4.166 124.165 119.914 0.141 0.000 2.385 47 V HA 0.445 4.807 4.120 0.086 -0.190 0.277 47 V C -0.109 176.054 176.094 0.115 0.000 1.012 47 V CA -1.905 60.457 62.300 0.102 0.000 0.832 47 V CB 0.232 32.099 31.823 0.072 0.000 1.028 47 V HN 0.326 8.658 8.190 0.117 -0.072 0.436 48 T N 10.459 125.069 114.554 0.092 0.000 3.474 48 T HA 0.056 4.592 4.350 0.028 -0.168 0.270 48 T C -0.071 174.735 174.700 0.177 0.000 1.079 48 T CA 1.341 63.486 62.100 0.075 0.000 1.110 48 T CB -0.977 67.912 68.868 0.035 0.000 1.087 48 T HN 0.351 8.638 8.240 0.077 0.000 0.784 49 V N 3.749 123.740 119.914 0.130 0.000 2.415 49 V HA 0.010 4.229 4.120 0.166 0.000 0.267 49 V C -0.268 175.923 176.094 0.161 0.000 1.042 49 V CA -0.744 61.633 62.300 0.129 0.000 1.000 49 V CB 0.052 31.892 31.823 0.028 0.000 1.015 49 V HN 0.019 8.256 8.190 0.107 0.017 0.478 50 Y N 7.464 127.752 120.300 -0.019 0.000 2.352 50 Y HA -0.298 4.249 4.550 -0.004 0.001 0.292 50 Y C 0.277 176.161 175.900 -0.026 0.000 1.136 50 Y CA 1.016 59.116 58.100 0.001 0.000 1.227 50 Y CB -0.492 38.007 38.460 0.064 0.000 0.991 50 Y HN 0.396 9.014 8.280 0.563 0.000 0.545 51 L N -4.210 117.082 121.223 0.115 0.000 0.651 51 L HA -0.359 4.003 4.340 0.038 0.000 0.358 51 L C -2.162 174.769 176.870 0.103 0.000 1.004 51 L CA 0.761 55.618 54.840 0.029 0.000 1.222 51 L CB 0.203 42.177 42.059 -0.141 0.000 0.111 51 L HN -0.652 7.641 8.230 0.135 0.018 0.117 52 D N 0.009 120.484 120.400 0.126 0.000 2.823 52 D HA 0.175 4.883 4.640 0.113 0.000 0.255 52 D C -1.024 175.369 176.300 0.155 0.000 1.257 52 D CA -0.879 53.199 54.000 0.130 0.000 0.803 52 D CB 0.072 40.947 40.800 0.124 0.000 1.384 52 D HN 0.072 8.530 8.370 0.147 0.000 0.541 53 C N 0.113 119.510 119.300 0.162 0.000 2.051 53 C HA -0.018 4.938 4.460 0.232 -0.357 0.253 53 C C 0.882 176.010 174.990 0.230 0.000 2.895 53 C CA -1.182 57.964 59.018 0.213 0.000 1.758 53 C CB 2.032 29.893 27.740 0.203 0.000 1.950 53 C HN -0.602 7.710 8.230 0.137 0.000 0.451 54 Y N -0.168 120.160 120.300 0.046 0.000 2.002 54 Y HA -0.308 4.253 4.550 0.018 0.000 0.268 54 Y C 0.992 176.906 175.900 0.024 0.000 1.177 54 Y CA 3.263 61.379 58.100 0.028 0.000 1.111 54 Y CB 0.146 38.622 38.460 0.027 0.000 0.952 54 Y HN 0.272 8.857 8.280 0.509 0.000 0.491 55 N N -4.242 114.586 118.700 0.213 0.000 2.471 55 N HA 0.020 4.813 4.740 0.089 0.000 0.253 55 N C -0.975 174.593 175.510 0.098 0.000 1.451 55 N CA 0.591 53.711 53.050 0.117 0.000 1.068 55 N CB 0.495 39.039 38.487 0.096 0.000 1.396 55 N HN -0.326 8.203 8.380 0.248 0.000 0.524 56 R N -4.607 115.954 120.500 0.102 0.000 3.840 56 R HA -0.511 3.870 4.340 0.068 0.000 0.464 56 R C -0.516 175.818 176.300 0.056 0.000 0.986 56 R CA 2.336 58.478 56.100 0.070 0.000 1.305 56 R CB -1.837 28.495 30.300 0.054 0.000 1.950 56 R HN -0.565 7.781 8.270 0.126 0.000 0.526 57 E N -3.692 116.551 120.200 0.071 0.000 2.435 57 E HA -0.220 4.150 4.350 0.032 0.000 0.195 57 E C 0.143 176.745 176.600 0.003 0.000 1.029 57 E CA 1.612 58.038 56.400 0.042 0.000 0.865 57 E CB -0.674 29.063 29.700 0.062 0.000 0.833 57 E HN 0.375 8.720 8.360 0.109 0.080 0.510 58 Q N -3.183 116.622 119.800 0.007 0.000 2.185 58 Q HA 0.100 4.411 4.340 -0.049 0.000 0.234 58 Q C 1.173 177.182 176.000 0.015 0.000 0.819 58 Q CA -0.038 55.746 55.803 -0.031 0.000 0.961 58 Q CB 1.194 29.864 28.738 -0.114 0.000 1.140 58 Q HN -0.761 7.496 8.270 0.051 0.043 0.492 59 I N 1.831 122.422 120.570 0.035 0.000 2.113 59 I HA -0.631 3.573 4.170 0.057 0.000 0.242 59 I C 1.077 177.204 176.117 0.016 0.000 1.064 59 I CA 4.281 65.602 61.300 0.035 0.000 1.320 59 I CB -0.013 38.003 38.000 0.027 0.000 1.028 59 I HN -0.055 8.055 8.210 0.042 0.126 0.406 60 D N -1.876 118.524 120.400 0.001 0.000 2.191 60 D HA -0.410 4.213 4.640 -0.029 0.000 0.195 60 D C 2.114 178.410 176.300 -0.006 0.000 1.003 60 D CA 3.598 57.590 54.000 -0.014 0.000 0.867 60 D CB -0.661 40.131 40.800 -0.014 0.000 0.926 60 D HN 0.320 8.692 8.370 0.003 0.000 0.450 61 R N -2.460 118.046 120.500 0.009 0.000 2.066 61 R HA -0.119 4.227 4.340 0.010 0.000 0.224 61 R C 2.513 178.858 176.300 0.074 0.000 1.122 61 R CA 1.822 57.936 56.100 0.023 0.000 0.974 61 R CB -0.018 30.286 30.300 0.007 0.000 0.871 61 R HN -0.052 8.079 8.270 0.007 0.142 0.435 62 V N 1.096 121.076 119.914 0.111 0.000 2.223 62 V HA -0.537 3.744 4.120 0.268 0.000 0.244 62 V C 1.565 177.852 176.094 0.322 0.000 1.045 62 V CA 5.003 67.449 62.300 0.243 0.000 1.000 62 V CB -0.278 31.689 31.823 0.240 0.000 0.635 62 V HN 0.207 8.265 8.190 0.080 0.181 0.445 63 V N -0.894 119.091 119.914 0.118 0.000 2.278 63 V HA -0.485 3.609 4.120 -0.045 0.000 0.251 63 V C 2.343 178.432 176.094 -0.008 0.000 1.062 63 V CA 3.865 66.152 62.300 -0.020 0.000 1.038 63 V CB -1.274 30.451 31.823 -0.162 0.000 0.646 63 V HN 0.570 8.683 8.190 0.053 0.109 0.447 64 G N -3.336 105.455 108.800 -0.015 0.000 2.450 64 G HA2 -0.271 3.630 3.960 -0.098 0.000 0.220 64 G HA3 -0.271 3.771 3.960 -0.030 -0.100 0.220 64 G C 0.213 175.125 174.900 0.019 0.000 1.130 64 G CA 2.005 47.085 45.100 -0.034 0.000 0.760 64 G HN -0.467 7.722 8.290 -0.004 0.099 0.557 65 A N 2.424 125.305 122.820 0.101 0.000 1.898 65 A HA -0.073 4.256 4.320 0.015 0.000 0.214 65 A C 1.706 179.338 177.584 0.080 0.000 1.183 65 A CA 1.820 53.904 52.037 0.078 0.000 0.622 65 A CB -0.236 18.824 19.000 0.099 0.000 0.824 65 A HN -0.136 7.945 8.150 0.154 0.161 0.444 66 F N -1.477 118.527 119.950 0.090 0.000 2.250 66 F HA -0.439 4.335 4.527 0.412 0.000 0.301 66 F C 1.541 177.389 175.800 0.080 0.000 1.077 66 F CA 4.217 62.363 58.000 0.244 0.000 1.348 66 F CB -0.334 38.850 39.000 0.306 0.000 1.040 66 F HN 0.397 8.885 8.300 0.611 0.178 0.509 67 N N -2.245 116.536 118.700 0.135 0.000 2.039 67 N HA -0.286 4.510 4.740 0.092 0.000 0.193 67 N C 2.568 178.064 175.510 -0.022 0.000 1.044 67 N CA 3.332 56.403 53.050 0.034 0.000 0.847 67 N CB -0.282 38.175 38.487 -0.049 0.000 1.030 67 N HN -0.492 7.814 8.380 0.104 0.136 0.422 68 Q N -0.768 118.986 119.800 -0.076 0.000 2.245 68 Q HA -0.050 4.225 4.340 -0.108 0.000 0.201 68 Q C 1.558 177.426 176.000 -0.220 0.000 0.955 68 Q CA 2.391 58.117 55.803 -0.129 0.000 0.870 68 Q CB -0.253 28.401 28.738 -0.139 0.000 0.945 68 Q HN -0.472 7.761 8.270 -0.063 0.000 0.461 69 A N -0.174 122.440 122.820 -0.344 0.000 2.238 69 A HA -0.017 3.930 4.320 -0.622 0.000 0.208 69 A C 0.174 177.153 177.584 -1.008 0.000 1.177 69 A CA 0.901 52.451 52.037 -0.813 0.000 0.804 69 A CB -0.874 17.438 19.000 -1.147 0.000 0.823 69 A HN 0.779 8.568 8.150 -0.243 0.216 0.482 70 K N -0.514 119.679 120.400 -0.345 0.000 2.442 70 K HA -0.279 4.149 4.320 0.180 0.000 0.198 70 K C 1.196 177.751 176.600 -0.074 0.000 1.044 70 K CA 2.428 58.689 56.287 -0.043 0.000 0.948 70 K CB -0.296 32.252 32.500 0.079 0.000 0.762 70 K HN -0.482 7.450 8.250 -0.196 0.200 0.472 71 G N -2.147 106.546 108.800 -0.177 0.000 2.473 71 G HA2 -0.150 3.782 3.960 -0.047 0.000 0.212 71 G HA3 -0.150 3.746 3.960 -0.106 0.000 0.212 71 G C 1.107 175.955 174.900 -0.087 0.000 1.211 71 G CA 1.917 46.955 45.100 -0.102 0.000 0.813 71 G HN -0.647 7.425 8.290 -0.262 0.061 0.541 72 V N 0.606 120.409 119.914 -0.184 0.000 2.287 72 V HA -0.439 3.659 4.120 -0.036 0.000 0.248 72 V C 1.699 177.840 176.094 0.078 0.000 1.053 72 V CA 2.443 64.687 62.300 -0.093 0.000 1.027 72 V CB -1.062 30.665 31.823 -0.161 0.000 0.646 72 V HN -0.454 7.558 8.190 -0.298 0.000 0.447 73 F N -0.853 119.085 119.950 -0.021 0.000 2.043 73 F HA -0.387 4.135 4.527 -0.007 0.000 0.297 73 F C 2.938 178.750 175.800 0.020 0.000 1.121 73 F CA 1.542 59.541 58.000 -0.002 0.000 1.199 73 F CB -1.815 37.191 39.000 0.009 0.000 0.968 73 F HN 0.067 8.124 8.300 -0.405 0.000 0.478 74 S N -0.358 115.474 115.700 0.220 0.000 2.402 74 S HA -0.433 4.110 4.470 0.121 0.000 0.233 74 S C 1.681 176.343 174.600 0.104 0.000 1.030 74 S CA 4.058 62.332 58.200 0.123 0.000 1.003 74 S CB -0.261 62.981 63.200 0.071 0.000 0.813 74 S HN -0.417 8.012 8.310 0.200 0.000 0.477 75 R N 0.899 121.458 120.500 0.098 0.000 2.115 75 R HA -0.271 4.120 4.340 0.084 0.000 0.230 75 R C 1.718 178.088 176.300 0.116 0.000 1.111 75 R CA 3.067 59.220 56.100 0.088 0.000 0.976 75 R CB -0.206 30.128 30.300 0.057 0.000 0.870 75 R HN -0.320 7.867 8.270 0.093 0.138 0.445 76 V N -0.269 119.722 119.914 0.128 0.000 2.219 76 V HA -0.492 3.699 4.120 0.119 0.000 0.248 76 V C 2.091 178.274 176.094 0.148 0.000 1.053 76 V CA 4.514 66.893 62.300 0.131 0.000 1.009 76 V CB -0.318 31.579 31.823 0.123 0.000 0.636 76 V HN -0.040 8.104 8.190 0.147 0.134 0.445 77 L N -2.673 118.622 121.223 0.119 0.000 2.265 77 L HA -0.344 4.055 4.340 0.098 0.000 0.215 77 L C 1.403 178.340 176.870 0.112 0.000 1.117 77 L CA 3.013 57.914 54.840 0.102 0.000 0.782 77 L CB -1.687 40.419 42.059 0.078 0.000 0.914 77 L HN -0.599 7.699 8.230 0.114 0.000 0.441 78 A N -1.935 120.960 122.820 0.126 0.000 1.930 78 A HA -0.299 4.172 4.320 0.128 -0.075 0.217 78 A C 1.682 179.363 177.584 0.162 0.000 1.175 78 A CA 2.403 54.521 52.037 0.135 0.000 0.627 78 A CB -0.601 18.470 19.000 0.119 0.000 0.815 78 A HN -0.489 7.581 8.150 0.123 0.154 0.443 79 H N -0.818 118.289 119.070 0.062 0.000 2.496 79 H HA -0.266 4.314 4.556 0.041 0.000 0.296 79 H C 0.713 176.071 175.328 0.050 0.000 1.107 79 H CA 2.519 58.595 56.048 0.048 0.000 1.263 79 H CB 0.073 29.859 29.762 0.041 0.000 1.369 79 H HN -0.154 8.156 8.280 0.253 0.121 0.541 80 N N -2.418 116.282 118.700 -0.001 0.000 2.531 80 N HA -0.087 4.551 4.740 -0.170 0.000 0.223 80 N C 0.425 175.973 175.510 0.064 0.000 1.023 80 N CA 0.817 53.840 53.050 -0.045 0.000 1.124 80 N CB 1.262 39.749 38.487 0.000 0.000 1.427 80 N HN -0.519 7.741 8.380 0.090 0.175 0.558 81 L N -0.340 120.956 121.223 0.122 0.000 2.671 81 L HA 0.015 4.551 4.340 0.326 0.000 0.188 81 L C -1.054 176.033 176.870 0.361 0.000 1.165 81 L CA 0.826 55.802 54.840 0.226 0.000 0.926 81 L CB 0.957 43.071 42.059 0.091 0.000 1.664 81 L HN -0.513 7.772 8.230 0.091 0.000 0.512 82 Y N -4.868 115.442 120.300 0.016 0.000 2.719 82 Y HA 0.159 4.724 4.550 0.025 0.000 0.272 82 Y C -1.816 174.095 175.900 0.018 0.000 1.057 82 Y CA -1.153 56.959 58.100 0.019 0.000 1.319 82 Y CB -0.750 37.719 38.460 0.015 0.000 1.135 82 Y HN 0.054 8.299 8.280 -0.057 0.000 0.533 83 L N 2.879 124.023 121.223 -0.131 0.000 2.591 83 L HA 0.265 4.530 4.340 -0.126 0.000 0.257 83 L C -0.535 176.300 176.870 -0.059 0.000 0.935 83 L CA -0.684 54.062 54.840 -0.158 0.000 0.873 83 L CB 3.041 44.928 42.059 -0.287 0.000 1.397 83 L HN -0.639 7.567 8.230 -0.040 0.000 0.414 84 A N 2.845 125.643 122.820 -0.036 0.000 1.837 84 A HA -0.055 4.364 4.320 -0.002 -0.099 0.216 84 A C 0.692 178.276 177.584 -0.001 0.000 1.210 84 A CA 2.237 54.268 52.037 -0.010 0.000 0.632 84 A CB 0.079 19.077 19.000 -0.004 0.000 0.843 84 A HN 0.317 8.443 8.150 -0.040 0.000 0.448 85 K N -0.026 120.373 120.400 -0.001 0.000 2.278 85 K HA -0.116 4.240 4.320 0.061 0.000 0.237 85 K C -1.190 175.415 176.600 0.008 0.000 1.229 85 K CA 0.160 56.461 56.287 0.024 0.000 1.155 85 K CB -2.601 29.910 32.500 0.020 0.000 1.590 85 K HN 0.058 8.300 8.250 -0.014 0.000 0.290 86 A N -0.155 122.675 122.820 0.017 0.000 1.626 86 A HA 0.210 4.537 4.320 0.012 0.000 0.201 86 A C -1.683 175.922 177.584 0.035 0.000 1.920 86 A CA 0.776 52.816 52.037 0.005 0.000 1.499 86 A CB 2.005 20.971 19.000 -0.057 0.000 1.498 86 A HN 0.534 8.661 8.150 0.028 0.039 0.333 87 V N -3.384 116.546 119.914 0.028 0.000 3.114 87 V HA 0.912 5.358 4.120 0.048 -0.297 0.308 87 V C -2.098 173.994 176.094 -0.003 0.000 1.168 87 V CA -2.641 59.678 62.300 0.032 0.000 1.015 87 V CB 3.669 35.518 31.823 0.043 0.000 1.050 87 V HN -0.820 7.379 8.190 0.014 0.000 0.433 88 Q N -1.777 118.008 119.800 -0.026 0.000 3.036 88 Q HA 0.065 4.402 4.340 -0.005 0.000 0.201 88 Q C -2.080 173.862 176.000 -0.096 0.000 1.022 88 Q CA 0.371 56.128 55.803 -0.076 0.000 1.015 88 Q CB 3.505 32.142 28.738 -0.167 0.000 2.190 88 Q HN -0.401 7.871 8.270 0.002 0.000 0.544 89 I N 1.593 122.168 120.570 0.008 0.000 2.488 89 I HA 0.061 4.263 4.170 0.054 0.000 0.299 89 I C -1.807 174.368 176.117 0.096 0.000 0.984 89 I CA -0.353 60.995 61.300 0.080 0.000 1.250 89 I CB 1.977 40.075 38.000 0.163 0.000 1.389 89 I HN 0.211 8.458 8.210 0.062 0.000 0.488 90 H N 6.825 125.912 119.070 0.028 0.000 2.609 90 H HA 0.390 4.962 4.556 0.027 0.000 0.344 90 H C -1.595 173.749 175.328 0.027 0.000 1.040 90 H CA -2.436 53.609 56.048 -0.004 0.000 1.216 90 H CB 3.515 33.243 29.762 -0.057 0.000 1.529 90 H HN 0.446 8.724 8.280 0.195 0.119 0.519 91 F N 5.639 125.799 119.950 0.351 0.000 2.443 91 F HA 0.125 4.649 4.527 -0.005 0.000 0.353 91 F C -2.133 173.723 175.800 0.094 0.000 1.101 91 F CA -1.117 56.964 58.000 0.134 0.000 1.226 91 F CB 0.637 39.700 39.000 0.105 0.000 1.140 91 F HN 0.245 8.765 8.300 0.367 0.000 0.557 92 V N 4.102 124.079 119.914 0.105 0.000 3.007 92 V HA 0.200 4.251 4.120 -0.115 0.000 0.311 92 V C -1.424 174.652 176.094 -0.030 0.000 1.120 92 V CA -1.957 60.298 62.300 -0.075 0.000 0.980 92 V CB 4.572 36.233 31.823 -0.271 0.000 1.033 92 V HN 0.448 8.682 8.190 0.073 0.000 0.429 93 K N -0.419 119.933 120.400 -0.081 0.000 2.362 93 K HA 0.237 4.726 4.320 -0.027 -0.185 0.203 93 K C -1.234 175.275 176.600 -0.153 0.000 1.198 93 K CA -0.244 56.009 56.287 -0.057 0.000 0.908 93 K CB 1.640 34.153 32.500 0.021 0.000 1.236 93 K HN -0.056 8.124 8.250 -0.117 0.000 0.487 94 D N -2.318 117.953 120.400 -0.216 0.000 3.361 94 D HA 0.042 4.475 4.640 -0.345 0.000 0.246 94 D C -1.774 174.393 176.300 -0.221 0.000 1.395 94 D CA -0.198 53.666 54.000 -0.227 0.000 0.839 94 D CB -0.288 40.465 40.800 -0.079 0.000 1.469 94 D HN -0.628 7.630 8.370 -0.186 0.000 0.636 95 K N -1.223 118.968 120.400 -0.350 0.000 3.088 95 K HA -0.349 3.799 4.320 -0.286 0.000 0.273 95 K C -0.336 176.165 176.600 -0.165 0.000 1.111 95 K CA 0.674 56.818 56.287 -0.239 0.000 0.803 95 K CB -0.700 31.715 32.500 -0.141 0.000 1.226 95 K HN 0.036 7.935 8.250 -0.584 0.000 0.485 96 A N -6.448 116.277 122.820 -0.158 0.000 2.097 96 A HA -0.361 3.923 4.320 -0.060 0.000 0.229 96 A C -1.025 176.534 177.584 -0.042 0.000 0.571 96 A CA 2.694 54.679 52.037 -0.086 0.000 1.156 96 A CB -1.154 17.791 19.000 -0.091 0.000 1.413 96 A HN 0.014 8.022 8.150 -0.192 0.026 0.705 97 I N -8.522 112.017 120.570 -0.051 0.000 4.977 97 I HA 0.121 4.279 4.170 -0.020 0.000 0.316 97 I C -0.314 175.786 176.117 -0.030 0.000 1.152 97 I CA 0.080 61.363 61.300 -0.028 0.000 1.432 97 I CB 2.207 40.198 38.000 -0.015 0.000 1.711 97 I HN -0.474 7.593 8.210 -0.070 0.101 0.519 98 D N -0.195 120.182 120.400 -0.037 0.000 3.051 98 D HA -0.364 4.257 4.640 -0.032 0.000 0.218 98 D C -1.616 174.676 176.300 -0.014 0.000 1.129 98 D CA 1.646 55.630 54.000 -0.026 0.000 0.868 98 D CB -0.979 39.810 40.800 -0.019 0.000 1.100 98 D HN -0.014 8.329 8.370 -0.045 0.000 0.429 99 N N -2.946 115.745 118.700 -0.014 0.000 3.622 99 N HA 0.223 4.959 4.740 -0.007 0.000 0.352 99 N C -1.327 174.177 175.510 -0.009 0.000 1.559 99 N CA -0.018 53.027 53.050 -0.008 0.000 0.801 99 N CB 0.773 39.258 38.487 -0.005 0.000 2.399 99 N HN -0.221 8.130 8.380 -0.019 0.018 0.545 100 A N -0.934 121.883 122.820 -0.006 0.000 2.042 100 A HA 0.438 4.754 4.320 -0.007 0.000 0.204 100 A C -0.707 176.875 177.584 -0.003 0.000 1.712 100 A CA 2.162 54.196 52.037 -0.005 0.000 0.890 100 A CB 0.490 19.488 19.000 -0.004 0.000 1.176 100 A HN 0.521 8.669 8.150 -0.004 0.000 0.573 101 M N 0.000 119.600 119.600 -0.001 0.000 2.572 101 M HA 0.000 4.481 4.480 0.002 0.000 0.227 101 M CA 0.000 55.301 55.300 0.001 0.000 0.988 101 M CB 0.000 32.601 32.600 0.002 0.000 1.302 101 M HN 0.000 8.290 8.290 -0.001 0.000 0.411