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 2kcl_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPEDPFTRY ALAQEHLKHD NASRALALFE ELVETDPDYV GTYYHLGKLY DATA SEQUENCE ERLDRTDDAI DTYAQGIEVA REEGTQKDLS ELQDAKLKAE GLEHHHHHH 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 E HA 0.000 4.383 4.350 0.055 0.000 0.291 1 E C 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.422 56.400 0.036 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 D N 2.083 122.492 120.400 0.015 0.000 2.217 2 D HA 0.410 5.051 4.640 0.002 0.000 0.248 2 D C -0.643 175.658 176.300 0.002 0.000 1.008 2 D CA -2.405 51.598 54.000 0.005 0.000 0.914 2 D CB 0.744 41.545 40.800 0.002 0.000 1.182 2 D HN -0.208 8.515 8.370 0.019 -0.342 0.451 3 P HA -0.229 4.180 4.420 -0.017 0.000 0.223 3 P C -0.315 176.979 177.300 -0.010 0.000 1.144 3 P CA 1.738 64.831 63.100 -0.012 0.000 0.783 3 P CB 0.398 32.090 31.700 -0.013 0.000 0.771 4 E N -3.959 116.237 120.200 -0.007 0.000 2.072 4 E HA -0.177 4.168 4.350 -0.009 0.000 0.191 4 E C 0.825 177.417 176.600 -0.013 0.000 0.985 4 E CA 1.005 57.400 56.400 -0.009 0.000 0.801 4 E CB -0.520 29.176 29.700 -0.007 0.000 0.750 4 E HN 0.230 8.525 8.360 -0.005 0.063 0.452 5 D N 1.876 122.272 120.400 -0.007 0.000 2.458 5 D HA 0.084 4.709 4.640 -0.024 0.000 0.243 5 D C -0.793 175.490 176.300 -0.027 0.000 1.146 5 D CA -0.439 53.556 54.000 -0.009 0.000 0.877 5 D CB -1.014 39.801 40.800 0.024 0.000 1.176 5 D HN -0.525 7.743 8.370 0.000 0.102 0.461 6 P HA -0.248 4.090 4.420 -0.137 0.000 0.213 6 P C 1.394 178.602 177.300 -0.154 0.000 1.170 6 P CA 2.931 65.901 63.100 -0.217 0.000 0.902 6 P CB 0.347 31.759 31.700 -0.480 0.000 0.789 7 F N -3.097 116.694 119.950 -0.265 0.000 2.216 7 F HA -0.185 4.395 4.527 0.088 0.000 0.300 7 F C 1.690 177.570 175.800 0.133 0.000 1.085 7 F CA 3.307 61.299 58.000 -0.014 0.000 1.326 7 F CB -0.158 38.827 39.000 -0.024 0.000 1.027 7 F HN -0.291 7.983 8.300 -0.043 0.000 0.497 8 T N 1.510 116.122 114.554 0.098 0.000 2.668 8 T HA -0.419 3.930 4.350 -0.002 0.000 0.262 8 T C 1.767 176.430 174.700 -0.062 0.000 1.045 8 T CA 5.367 67.474 62.100 0.013 0.000 1.152 8 T CB -0.599 68.294 68.868 0.042 0.000 0.864 8 T HN -0.203 8.009 8.240 0.133 0.107 0.419 9 R N 1.754 122.235 120.500 -0.032 0.000 2.120 9 R HA -0.360 3.936 4.340 -0.072 0.000 0.234 9 R C 2.074 178.315 176.300 -0.098 0.000 1.123 9 R CA 3.147 59.214 56.100 -0.056 0.000 0.975 9 R CB -0.821 29.460 30.300 -0.030 0.000 0.866 9 R HN -0.071 8.194 8.270 -0.009 0.000 0.446 10 Y N 1.854 122.046 120.300 -0.179 0.000 2.145 10 Y HA -0.449 3.928 4.550 -0.287 0.000 0.286 10 Y C 1.026 176.726 175.900 -0.333 0.000 1.145 10 Y CA 3.460 61.433 58.100 -0.211 0.000 1.148 10 Y CB -0.035 38.453 38.460 0.047 0.000 0.981 10 Y HN -0.127 8.208 8.280 0.106 0.009 0.507 11 A N -0.245 122.342 122.820 -0.389 0.000 1.877 11 A HA -0.326 3.806 4.320 -0.577 -0.158 0.216 11 A C 1.932 179.303 177.584 -0.355 0.000 1.186 11 A CA 2.748 54.512 52.037 -0.454 0.000 0.620 11 A CB -0.602 18.172 19.000 -0.376 0.000 0.822 11 A HN 0.171 7.975 8.150 -0.261 0.189 0.443 12 L N -2.280 118.776 121.223 -0.277 0.000 2.079 12 L HA -0.344 3.822 4.340 -0.290 0.000 0.210 12 L C 2.424 179.116 176.870 -0.297 0.000 1.081 12 L CA 2.453 57.126 54.840 -0.278 0.000 0.752 12 L CB -1.741 40.203 42.059 -0.193 0.000 0.896 12 L HN 0.220 8.312 8.230 -0.231 0.000 0.433 13 A N -0.544 122.083 122.820 -0.321 0.000 1.883 13 A HA -0.400 3.879 4.320 -0.068 0.000 0.217 13 A C 2.323 179.747 177.584 -0.266 0.000 1.186 13 A CA 3.050 54.851 52.037 -0.393 0.000 0.624 13 A CB -0.643 17.674 19.000 -1.139 0.000 0.822 13 A HN -0.060 7.781 8.150 -0.371 0.087 0.444 14 Q N -2.289 117.298 119.800 -0.354 0.000 2.084 14 Q HA -0.462 3.827 4.340 -0.085 0.000 0.202 14 Q C 2.780 178.691 176.000 -0.149 0.000 0.978 14 Q CA 3.325 58.999 55.803 -0.215 0.000 0.844 14 Q CB -0.168 28.373 28.738 -0.328 0.000 0.898 14 Q HN -0.401 7.478 8.270 -0.528 0.075 0.426 15 E N -0.868 119.211 120.200 -0.201 0.000 2.085 15 E HA -0.354 3.892 4.350 -0.174 0.000 0.194 15 E C 2.737 179.299 176.600 -0.064 0.000 0.994 15 E CA 2.692 58.989 56.400 -0.172 0.000 0.801 15 E CB -0.675 28.905 29.700 -0.200 0.000 0.743 15 E HN 0.147 8.283 8.360 -0.257 0.069 0.453 16 H N -0.809 118.274 119.070 0.022 0.000 2.319 16 H HA -0.186 4.470 4.556 0.168 0.000 0.299 16 H C 2.622 177.979 175.328 0.048 0.000 1.092 16 H CA 3.356 59.442 56.048 0.065 0.000 1.302 16 H CB -0.079 29.674 29.762 -0.016 0.000 1.373 16 H HN -0.045 8.102 8.280 -0.222 0.000 0.497 17 L N -1.814 119.485 121.223 0.126 0.000 2.079 17 L HA -0.379 4.016 4.340 0.093 0.000 0.210 17 L C 2.878 179.753 176.870 0.009 0.000 1.081 17 L CA 2.935 57.820 54.840 0.075 0.000 0.752 17 L CB -0.495 41.611 42.059 0.079 0.000 0.896 17 L HN -0.294 7.930 8.230 0.108 0.070 0.433 18 K N -1.218 119.136 120.400 -0.077 0.000 2.152 18 K HA -0.302 3.943 4.320 -0.126 0.000 0.206 18 K C 1.595 178.043 176.600 -0.253 0.000 1.048 18 K CA 2.741 58.908 56.287 -0.200 0.000 0.933 18 K CB -0.179 32.122 32.500 -0.332 0.000 0.721 18 K HN -0.020 8.095 8.250 -0.077 0.088 0.447 19 H N -4.556 114.519 119.070 0.009 0.000 2.526 19 H HA 0.127 4.689 4.556 0.009 0.000 0.274 19 H C -0.961 174.385 175.328 0.031 0.000 0.999 19 H CA -0.179 55.880 56.048 0.018 0.000 1.157 19 H CB -0.488 29.288 29.762 0.023 0.000 1.407 19 H HN -0.600 7.527 8.280 -0.056 0.120 0.568 20 D N -2.816 117.646 120.400 0.102 0.000 3.028 20 D HA -0.368 4.383 4.640 0.057 -0.077 0.207 20 D C -0.734 175.615 176.300 0.083 0.000 1.100 20 D CA 1.843 55.888 54.000 0.075 0.000 0.995 20 D CB -1.175 39.660 40.800 0.058 0.000 1.108 20 D HN 0.047 8.222 8.370 0.064 0.233 0.421 21 N N 0.300 119.073 118.700 0.121 0.000 2.892 21 N HA -0.052 4.715 4.740 0.045 0.000 0.300 21 N C -0.170 175.367 175.510 0.045 0.000 1.211 21 N CA -0.018 53.079 53.050 0.077 0.000 1.158 21 N CB -1.075 37.475 38.487 0.104 0.000 1.455 21 N HN -0.020 8.390 8.380 0.178 0.077 0.524 22 A N 4.410 127.253 122.820 0.037 0.000 1.858 22 A HA -0.338 4.018 4.320 0.059 0.000 0.216 22 A C 1.202 178.791 177.584 0.008 0.000 1.190 22 A CA 3.871 55.928 52.037 0.035 0.000 0.617 22 A CB -0.195 18.822 19.000 0.029 0.000 0.827 22 A HN 0.206 8.334 8.150 0.038 0.044 0.443 23 S N -0.845 114.848 115.700 -0.013 0.000 2.368 23 S HA -0.367 4.097 4.470 -0.009 0.000 0.225 23 S C 2.169 176.723 174.600 -0.077 0.000 1.030 23 S CA 3.761 61.944 58.200 -0.028 0.000 0.999 23 S CB -0.588 62.598 63.200 -0.024 0.000 0.844 23 S HN 0.429 8.735 8.310 -0.007 0.000 0.459 24 R N 1.111 121.521 120.500 -0.150 0.000 2.092 24 R HA -0.152 4.039 4.340 -0.249 0.000 0.231 24 R C 2.035 178.129 176.300 -0.345 0.000 1.119 24 R CA 2.179 58.086 56.100 -0.320 0.000 0.970 24 R CB -1.192 28.776 30.300 -0.554 0.000 0.864 24 R HN -0.133 8.063 8.270 -0.124 0.000 0.440 25 A N 0.232 122.935 122.820 -0.195 0.000 1.898 25 A HA -0.217 4.013 4.320 -0.150 0.000 0.216 25 A C 1.756 179.342 177.584 0.003 0.000 1.181 25 A CA 2.836 54.825 52.037 -0.079 0.000 0.620 25 A CB -0.479 18.589 19.000 0.112 0.000 0.819 25 A HN -0.128 7.944 8.150 -0.130 0.000 0.442 26 L N -0.645 120.629 121.223 0.085 0.000 2.012 26 L HA -0.428 4.053 4.340 0.235 0.000 0.210 26 L C 1.625 178.523 176.870 0.046 0.000 1.073 26 L CA 2.791 57.691 54.840 0.100 0.000 0.748 26 L CB -0.731 41.328 42.059 -0.000 0.000 0.891 26 L HN 0.269 8.413 8.230 0.036 0.108 0.431 27 A N -1.394 121.413 122.820 -0.022 0.000 1.917 27 A HA -0.310 4.008 4.320 -0.004 0.000 0.219 27 A C 2.462 180.017 177.584 -0.048 0.000 1.182 27 A CA 2.912 54.929 52.037 -0.033 0.000 0.633 27 A CB -0.698 18.263 19.000 -0.064 0.000 0.819 27 A HN -0.021 8.102 8.150 -0.045 0.000 0.448 28 L N -2.641 118.511 121.223 -0.119 0.000 2.046 28 L HA -0.431 3.847 4.340 -0.104 0.000 0.208 28 L C 2.373 179.152 176.870 -0.151 0.000 1.077 28 L CA 2.852 57.590 54.840 -0.170 0.000 0.747 28 L CB -0.344 41.547 42.059 -0.280 0.000 0.896 28 L HN -0.696 7.369 8.230 -0.150 0.075 0.432 29 F N -0.848 119.081 119.950 -0.035 0.000 2.102 29 F HA -0.378 4.162 4.527 0.021 0.000 0.298 29 F C 2.431 178.193 175.800 -0.065 0.000 1.105 29 F CA 3.827 61.802 58.000 -0.042 0.000 1.239 29 F CB -0.863 38.072 39.000 -0.108 0.000 0.991 29 F HN 0.038 8.237 8.300 -0.168 0.000 0.474 30 E N -2.113 118.156 120.200 0.116 0.000 2.153 30 E HA -0.463 3.917 4.350 0.050 0.000 0.194 30 E C 2.137 178.761 176.600 0.040 0.000 0.988 30 E CA 2.973 59.410 56.400 0.062 0.000 0.811 30 E CB -0.515 29.225 29.700 0.067 0.000 0.746 30 E HN 0.317 8.749 8.360 0.120 0.000 0.466 31 E N 0.736 120.954 120.200 0.029 0.000 2.051 31 E HA -0.290 4.072 4.350 0.020 0.000 0.192 31 E C 2.326 178.948 176.600 0.037 0.000 0.991 31 E CA 2.826 59.238 56.400 0.020 0.000 0.799 31 E CB -0.067 29.632 29.700 -0.002 0.000 0.748 31 E HN -0.204 7.976 8.360 0.021 0.192 0.449 32 L N -1.486 119.773 121.223 0.059 0.000 2.129 32 L HA -0.293 4.108 4.340 0.102 0.000 0.212 32 L C 2.835 179.751 176.870 0.077 0.000 1.087 32 L CA 2.846 57.751 54.840 0.109 0.000 0.757 32 L CB -0.083 42.107 42.059 0.220 0.000 0.896 32 L HN 0.169 8.431 8.230 0.053 0.000 0.434 33 V N -2.808 117.112 119.914 0.009 0.000 2.343 33 V HA -0.403 3.664 4.120 -0.089 0.000 0.247 33 V C 1.020 177.141 176.094 0.045 0.000 1.051 33 V CA 3.748 66.026 62.300 -0.036 0.000 1.036 33 V CB -0.098 31.674 31.823 -0.086 0.000 0.654 33 V HN -0.524 7.562 8.190 0.013 0.112 0.451 34 E N -3.130 117.096 120.200 0.044 0.000 2.230 34 E HA -0.136 4.247 4.350 0.056 0.000 0.192 34 E C 1.430 178.060 176.600 0.050 0.000 0.987 34 E CA 2.036 58.465 56.400 0.048 0.000 0.841 34 E CB -0.016 29.706 29.700 0.037 0.000 0.783 34 E HN -0.391 7.902 8.360 0.035 0.088 0.481 35 T N -1.441 113.143 114.554 0.051 0.000 2.818 35 T HA -0.062 4.310 4.350 0.037 0.000 0.246 35 T C 0.757 175.494 174.700 0.061 0.000 1.036 35 T CA 1.579 63.707 62.100 0.046 0.000 1.160 35 T CB 1.192 70.080 68.868 0.034 0.000 0.869 35 T HN -0.276 7.910 8.240 0.051 0.084 0.419 36 D N 2.712 123.165 120.400 0.089 0.000 2.434 36 D HA 0.539 5.238 4.640 0.098 0.000 0.275 36 D C -1.098 175.323 176.300 0.203 0.000 1.172 36 D CA -2.443 51.631 54.000 0.123 0.000 0.916 36 D CB 1.612 42.469 40.800 0.096 0.000 1.041 36 D HN 0.026 8.349 8.370 0.096 0.105 0.501 37 P HA -0.060 4.560 4.420 0.332 0.000 0.230 37 P C -0.317 177.198 177.300 0.358 0.000 1.158 37 P CA 1.478 64.751 63.100 0.290 0.000 0.769 37 P CB 0.449 32.275 31.700 0.210 0.000 0.807 38 D N -4.642 115.913 120.400 0.259 0.000 2.339 38 D HA -0.129 4.613 4.640 0.170 0.000 0.217 38 D C -1.472 175.006 176.300 0.297 0.000 1.050 38 D CA -0.067 54.062 54.000 0.215 0.000 0.856 38 D CB -0.748 40.134 40.800 0.136 0.000 0.922 38 D HN 0.134 8.576 8.370 0.213 0.056 0.518 39 Y N 2.775 123.195 120.300 0.200 0.000 2.616 39 Y HA 0.004 4.617 4.550 0.105 0.000 0.350 39 Y C -0.096 175.967 175.900 0.271 0.000 1.119 39 Y CA -1.384 56.812 58.100 0.160 0.000 1.467 39 Y CB -1.139 37.379 38.460 0.095 0.000 1.287 39 Y HN -0.538 7.826 8.280 0.437 0.178 0.504 40 V N 8.648 128.647 119.914 0.142 0.000 2.392 40 V HA -0.491 3.825 4.120 0.327 0.000 0.249 40 V C 1.431 177.538 176.094 0.022 0.000 1.059 40 V CA 3.444 65.831 62.300 0.145 0.000 1.051 40 V CB -0.303 31.564 31.823 0.073 0.000 0.658 40 V HN -0.563 7.736 8.190 0.182 0.000 0.455 41 G N -2.176 106.393 108.800 -0.385 0.000 2.475 41 G HA2 -0.390 3.539 3.960 -0.051 0.000 0.220 41 G HA3 -0.390 3.054 3.960 -0.860 0.000 0.220 41 G C 1.113 175.935 174.900 -0.131 0.000 1.125 41 G CA 2.335 47.191 45.100 -0.407 0.000 0.755 41 G HN 0.357 8.340 8.290 -0.512 0.000 0.565 42 T N 3.947 118.308 114.554 -0.321 0.000 2.643 42 T HA -0.374 4.245 4.350 0.448 0.000 0.264 42 T C 1.660 176.389 174.700 0.049 0.000 1.045 42 T CA 5.393 67.539 62.100 0.077 0.000 1.155 42 T CB -0.231 68.634 68.868 -0.005 0.000 0.863 42 T HN -0.576 7.190 8.240 -0.759 0.019 0.420 43 Y N 0.480 120.814 120.300 0.057 0.000 2.165 43 Y HA -0.398 4.146 4.550 -0.010 0.000 0.286 43 Y C 2.128 178.041 175.900 0.023 0.000 1.155 43 Y CA 3.815 61.932 58.100 0.029 0.000 1.164 43 Y CB -0.703 37.791 38.460 0.056 0.000 0.978 43 Y HN -0.824 7.616 8.280 0.265 0.000 0.513 44 Y N -0.503 119.908 120.300 0.185 0.000 2.049 44 Y HA -0.554 4.187 4.550 0.317 0.000 0.277 44 Y C 2.092 177.985 175.900 -0.012 0.000 1.143 44 Y CA 4.318 62.509 58.100 0.152 0.000 1.115 44 Y CB 0.065 38.580 38.460 0.091 0.000 0.975 44 Y HN -0.486 8.053 8.280 0.432 0.000 0.487 45 H N -2.736 116.442 119.070 0.181 0.000 2.462 45 H HA -0.232 4.341 4.556 0.029 0.000 0.292 45 H C 2.366 177.316 175.328 -0.630 0.000 1.049 45 H CA 3.905 59.871 56.048 -0.137 0.000 1.334 45 H CB 0.793 30.480 29.762 -0.125 0.000 1.404 45 H HN -0.697 7.888 8.280 0.508 0.000 0.544 46 L N 0.493 121.347 121.223 -0.616 0.000 2.046 46 L HA -0.308 3.387 4.340 -1.076 0.000 0.208 46 L C 1.724 178.252 176.870 -0.570 0.000 1.077 46 L CA 2.854 57.250 54.840 -0.740 0.000 0.747 46 L CB -0.549 41.240 42.059 -0.450 0.000 0.896 46 L HN 0.503 8.520 8.230 -0.354 0.000 0.432 47 G N -2.298 106.235 108.800 -0.445 0.000 2.421 47 G HA2 -0.408 3.372 3.960 -0.300 0.000 0.216 47 G HA3 -0.408 2.734 3.960 -1.363 0.000 0.216 47 G C 1.070 175.836 174.900 -0.223 0.000 1.171 47 G CA 2.265 47.024 45.100 -0.570 0.000 0.775 47 G HN 0.092 8.146 8.290 -0.393 0.000 0.543 48 K N 2.354 122.665 120.400 -0.148 0.000 2.063 48 K HA -0.216 4.326 4.320 0.027 -0.206 0.208 48 K C 2.606 179.153 176.600 -0.088 0.000 1.048 48 K CA 1.963 58.210 56.287 -0.066 0.000 0.928 48 K CB -0.777 31.661 32.500 -0.103 0.000 0.713 48 K HN -0.455 7.672 8.250 -0.206 0.000 0.442 49 L N 0.099 121.197 121.223 -0.209 0.000 2.056 49 L HA -0.310 3.967 4.340 -0.104 0.000 0.207 49 L C 1.855 178.650 176.870 -0.125 0.000 1.078 49 L CA 2.777 57.498 54.840 -0.199 0.000 0.749 49 L CB -0.561 41.296 42.059 -0.337 0.000 0.901 49 L HN -0.134 7.897 8.230 -0.320 0.007 0.433 50 Y N -1.813 118.420 120.300 -0.112 0.000 2.165 50 Y HA -0.548 3.966 4.550 -0.060 0.000 0.286 50 Y C 2.300 178.172 175.900 -0.047 0.000 1.155 50 Y CA 2.688 60.738 58.100 -0.084 0.000 1.164 50 Y CB -0.945 37.438 38.460 -0.128 0.000 0.978 50 Y HN -0.030 8.060 8.280 -0.317 0.000 0.513 51 E N -1.141 119.129 120.200 0.117 0.000 2.058 51 E HA -0.477 3.926 4.350 0.088 0.000 0.194 51 E C 2.857 179.491 176.600 0.058 0.000 0.997 51 E CA 2.989 59.438 56.400 0.082 0.000 0.801 51 E CB -0.594 29.151 29.700 0.075 0.000 0.746 51 E HN 0.010 8.425 8.360 0.091 0.000 0.450 52 R N 0.223 120.746 120.500 0.039 0.000 2.105 52 R HA -0.229 4.128 4.340 0.030 0.000 0.239 52 R C 1.745 178.069 176.300 0.041 0.000 1.135 52 R CA 2.679 58.797 56.100 0.031 0.000 0.967 52 R CB 0.000 30.310 30.300 0.016 0.000 0.861 52 R HN -0.473 7.812 8.270 0.025 0.000 0.442 53 L N -3.473 117.784 121.223 0.058 0.000 2.627 53 L HA 0.027 4.397 4.340 0.051 0.000 0.232 53 L C -1.164 175.747 176.870 0.068 0.000 1.150 53 L CA -0.555 54.326 54.840 0.068 0.000 0.917 53 L CB -0.426 41.693 42.059 0.098 0.000 1.104 53 L HN -0.497 7.659 8.230 0.066 0.114 0.445 54 D N -3.225 117.211 120.400 0.060 0.000 3.046 54 D HA -0.343 4.325 4.640 0.046 0.000 0.210 54 D C 0.426 176.751 176.300 0.041 0.000 1.124 54 D CA 1.818 55.847 54.000 0.048 0.000 0.986 54 D CB -0.038 40.785 40.800 0.038 0.000 1.118 54 D HN -0.326 7.873 8.370 0.059 0.206 0.416 55 R N -1.382 119.152 120.500 0.056 0.000 4.792 55 R HA 0.091 4.414 4.340 -0.028 0.000 0.205 55 R C 0.232 176.514 176.300 -0.031 0.000 1.875 55 R CA -2.074 54.023 56.100 -0.004 0.000 1.588 55 R CB -2.730 27.564 30.300 -0.010 0.000 1.401 55 R HN 0.078 8.322 8.270 0.095 0.083 0.834 56 T N 2.544 117.099 114.554 0.001 0.000 2.635 56 T HA -0.458 3.920 4.350 0.047 0.000 0.267 56 T C 1.170 175.852 174.700 -0.030 0.000 1.040 56 T CA 5.984 68.094 62.100 0.015 0.000 1.156 56 T CB -0.196 68.695 68.868 0.038 0.000 0.863 56 T HN 0.011 8.181 8.240 0.013 0.078 0.430 57 D N -0.795 119.566 120.400 -0.066 0.000 2.117 57 D HA -0.362 4.221 4.640 -0.095 0.000 0.197 57 D C 1.645 177.854 176.300 -0.153 0.000 0.987 57 D CA 4.546 58.485 54.000 -0.101 0.000 0.829 57 D CB -0.503 40.241 40.800 -0.094 0.000 0.961 57 D HN 0.604 8.943 8.370 -0.052 0.000 0.460 58 D N -0.059 120.191 120.400 -0.251 0.000 2.117 58 D HA -0.277 4.148 4.640 -0.359 0.000 0.197 58 D C 1.600 177.652 176.300 -0.412 0.000 0.987 58 D CA 3.600 57.323 54.000 -0.462 0.000 0.829 58 D CB -0.453 39.816 40.800 -0.886 0.000 0.961 58 D HN -0.206 8.027 8.370 -0.229 0.000 0.460 59 A N 0.532 123.203 122.820 -0.248 0.000 1.865 59 A HA -0.382 3.864 4.320 -0.124 0.000 0.217 59 A C 1.736 179.204 177.584 -0.193 0.000 1.191 59 A CA 3.419 55.361 52.037 -0.159 0.000 0.623 59 A CB -0.394 18.616 19.000 0.018 0.000 0.826 59 A HN 0.117 8.071 8.150 -0.207 0.071 0.444 60 I N -2.157 118.431 120.570 0.029 0.000 2.194 60 I HA -0.626 3.775 4.170 0.385 0.000 0.246 60 I C 1.774 177.922 176.117 0.052 0.000 1.093 60 I CA 4.473 65.854 61.300 0.136 0.000 1.355 60 I CB -0.381 37.641 38.000 0.037 0.000 1.046 60 I HN 0.088 8.303 8.210 0.008 0.000 0.413 61 D N -1.158 119.219 120.400 -0.038 0.000 2.117 61 D HA -0.288 4.346 4.640 -0.010 0.000 0.197 61 D C 2.230 178.531 176.300 0.001 0.000 0.987 61 D CA 3.790 57.772 54.000 -0.031 0.000 0.829 61 D CB 0.013 40.771 40.800 -0.070 0.000 0.961 61 D HN -0.235 8.088 8.370 -0.079 0.000 0.460 62 T N 2.557 117.082 114.554 -0.049 0.000 2.746 62 T HA -0.344 4.100 4.350 0.156 0.000 0.267 62 T C 2.443 177.171 174.700 0.047 0.000 1.039 62 T CA 4.825 66.937 62.100 0.019 0.000 1.142 62 T CB -0.121 68.713 68.868 -0.058 0.000 0.866 62 T HN -0.026 8.067 8.240 -0.121 0.074 0.444 63 Y N 0.431 120.777 120.300 0.077 0.000 2.242 63 Y HA -0.426 4.147 4.550 0.038 0.000 0.291 63 Y C 2.089 177.985 175.900 -0.007 0.000 1.137 63 Y CA 2.780 60.892 58.100 0.020 0.000 1.181 63 Y CB -1.753 36.686 38.460 -0.034 0.000 0.989 63 Y HN 0.246 8.387 8.280 -0.232 0.000 0.527 64 A N -0.821 122.080 122.820 0.134 0.000 1.865 64 A HA -0.404 3.945 4.320 0.048 0.000 0.217 64 A C 2.377 179.962 177.584 0.002 0.000 1.191 64 A CA 3.336 55.405 52.037 0.053 0.000 0.623 64 A CB -1.066 17.953 19.000 0.032 0.000 0.826 64 A HN 0.245 8.399 8.150 0.134 0.076 0.444 65 Q N -1.577 118.224 119.800 0.002 0.000 2.096 65 Q HA -0.305 3.991 4.340 -0.074 0.000 0.204 65 Q C 3.008 178.793 176.000 -0.359 0.000 0.982 65 Q CA 3.011 58.760 55.803 -0.090 0.000 0.850 65 Q CB -0.230 28.558 28.738 0.083 0.000 0.901 65 Q HN -0.184 8.115 8.270 0.049 0.000 0.422 66 G N -0.467 108.147 108.800 -0.310 0.000 2.446 66 G HA2 -0.319 3.132 3.960 -0.848 0.000 0.217 66 G HA3 -0.319 3.617 3.960 -0.040 0.000 0.217 66 G C 1.438 176.237 174.900 -0.169 0.000 1.168 66 G CA 2.030 46.923 45.100 -0.346 0.000 0.771 66 G HN 0.101 8.186 8.290 -0.052 0.174 0.551 67 I N 2.242 122.777 120.570 -0.059 0.000 2.163 67 I HA -0.642 3.521 4.170 -0.012 0.000 0.243 67 I C 1.782 177.863 176.117 -0.060 0.000 1.085 67 I CA 4.289 65.569 61.300 -0.033 0.000 1.347 67 I CB -0.267 37.728 38.000 -0.008 0.000 1.044 67 I HN 0.275 8.370 8.210 -0.018 0.105 0.408 68 E N -1.194 118.956 120.200 -0.083 0.000 2.031 68 E HA -0.379 3.943 4.350 -0.046 0.000 0.193 68 E C 2.602 179.149 176.600 -0.088 0.000 0.994 68 E CA 3.236 59.593 56.400 -0.072 0.000 0.800 68 E CB 0.069 29.730 29.700 -0.065 0.000 0.752 68 E HN -0.649 7.656 8.360 -0.092 0.000 0.447 69 V N -3.469 116.347 119.914 -0.163 0.000 2.626 69 V HA -0.273 3.800 4.120 -0.078 0.000 0.252 69 V C 1.761 177.805 176.094 -0.084 0.000 1.067 69 V CA 3.164 65.380 62.300 -0.141 0.000 1.081 69 V CB -1.216 30.454 31.823 -0.255 0.000 0.686 69 V HN -0.061 7.982 8.190 -0.245 0.000 0.468 70 A N 2.253 125.021 122.820 -0.087 0.000 1.855 70 A HA -0.214 4.098 4.320 -0.013 0.000 0.215 70 A C 1.625 179.201 177.584 -0.013 0.000 1.191 70 A CA 2.695 54.714 52.037 -0.030 0.000 0.613 70 A CB -0.245 18.748 19.000 -0.012 0.000 0.829 70 A HN 0.290 8.155 8.150 -0.124 0.210 0.442 71 R N -2.890 117.599 120.500 -0.018 0.000 2.075 71 R HA -0.218 4.119 4.340 -0.004 0.000 0.232 71 R C 2.152 178.448 176.300 -0.007 0.000 1.126 71 R CA 2.479 58.573 56.100 -0.010 0.000 0.963 71 R CB -0.207 30.086 30.300 -0.011 0.000 0.858 71 R HN -0.519 7.733 8.270 -0.029 0.000 0.435 72 E N -1.813 118.381 120.200 -0.011 0.000 2.033 72 E HA -0.083 4.266 4.350 -0.002 0.000 0.189 72 E C 1.595 178.197 176.600 0.004 0.000 0.979 72 E CA 2.028 58.425 56.400 -0.004 0.000 0.802 72 E CB -0.027 29.669 29.700 -0.007 0.000 0.763 72 E HN -0.507 7.840 8.360 -0.021 0.000 0.449 73 E N -2.483 117.721 120.200 0.007 0.000 2.201 73 E HA 0.070 4.434 4.350 0.024 0.000 0.193 73 E C 1.269 177.887 176.600 0.029 0.000 0.957 73 E CA 0.363 56.777 56.400 0.024 0.000 0.858 73 E CB 1.221 30.944 29.700 0.038 0.000 0.816 73 E HN -0.249 7.996 8.360 -0.004 0.113 0.475 74 G N 0.259 109.074 108.800 0.024 0.000 3.372 74 G HA2 0.020 4.005 3.960 0.042 0.000 0.178 74 G HA3 0.020 3.998 3.960 0.031 0.000 0.178 74 G C -1.081 173.830 174.900 0.019 0.000 1.817 74 G CA 0.326 45.444 45.100 0.030 0.000 0.996 74 G HN -0.388 7.827 8.290 0.012 0.082 0.559 75 T N -2.585 111.978 114.554 0.015 0.000 2.816 75 T HA 0.093 4.448 4.350 0.008 0.000 0.299 75 T C 0.129 174.834 174.700 0.008 0.000 1.230 75 T CA -1.482 60.623 62.100 0.010 0.000 1.007 75 T CB 1.744 70.618 68.868 0.009 0.000 1.289 75 T HN -0.545 7.705 8.240 0.017 0.000 0.508 76 Q N 3.983 123.786 119.800 0.005 0.000 2.170 76 Q HA -0.342 4.001 4.340 0.004 0.000 0.203 76 Q C 1.148 177.152 176.000 0.007 0.000 0.976 76 Q CA 3.977 59.783 55.803 0.005 0.000 0.858 76 Q CB -0.061 28.678 28.738 0.002 0.000 0.907 76 Q HN 0.521 8.793 8.270 0.004 0.000 0.433 77 K N -0.794 119.610 120.400 0.006 0.000 2.009 77 K HA -0.373 3.949 4.320 0.004 0.000 0.210 77 K C 1.738 178.345 176.600 0.012 0.000 1.049 77 K CA 4.059 60.349 56.287 0.005 0.000 0.929 77 K CB -0.416 32.084 32.500 -0.001 0.000 0.714 77 K HN -0.691 7.539 8.250 0.005 0.023 0.440 78 D N -1.188 119.223 120.400 0.017 0.000 2.183 78 D HA -0.212 4.604 4.640 0.040 -0.152 0.203 78 D C 2.512 178.848 176.300 0.061 0.000 0.969 78 D CA 3.694 57.719 54.000 0.042 0.000 0.842 78 D CB -0.325 40.500 40.800 0.041 0.000 0.957 78 D HN -0.487 7.890 8.370 0.013 0.000 0.484 79 L N 0.890 122.132 121.223 0.032 0.000 1.990 79 L HA -0.408 3.946 4.340 0.022 0.000 0.213 79 L C 1.126 178.008 176.870 0.021 0.000 1.072 79 L CA 3.613 58.466 54.840 0.022 0.000 0.755 79 L CB -0.243 41.820 42.059 0.007 0.000 0.889 79 L HN -0.470 7.774 8.230 0.022 0.000 0.432 80 S N -1.727 113.984 115.700 0.018 0.000 2.356 80 S HA -0.456 4.015 4.470 0.001 0.000 0.223 80 S C 2.156 176.766 174.600 0.018 0.000 1.032 80 S CA 3.873 62.080 58.200 0.010 0.000 1.005 80 S CB -0.425 62.779 63.200 0.007 0.000 0.867 80 S HN 0.136 8.456 8.310 0.016 0.000 0.449 81 E N 1.560 121.792 120.200 0.053 0.000 2.085 81 E HA -0.319 4.076 4.350 0.075 0.000 0.194 81 E C 2.797 179.444 176.600 0.079 0.000 0.994 81 E CA 2.975 59.441 56.400 0.111 0.000 0.801 81 E CB -0.062 29.758 29.700 0.199 0.000 0.743 81 E HN -0.605 7.786 8.360 0.052 0.000 0.453 82 L N -1.561 119.712 121.223 0.083 0.000 2.072 82 L HA -0.431 3.844 4.340 -0.108 0.000 0.205 82 L C 2.083 178.890 176.870 -0.105 0.000 1.079 82 L CA 3.363 58.202 54.840 -0.001 0.000 0.752 82 L CB -0.341 41.788 42.059 0.117 0.000 0.906 82 L HN 0.218 8.514 8.230 0.110 0.000 0.436 83 Q N -0.908 118.863 119.800 -0.049 0.000 2.050 83 Q HA -0.450 3.859 4.340 -0.051 0.000 0.202 83 Q C 2.620 178.559 176.000 -0.101 0.000 0.980 83 Q CA 3.506 59.274 55.803 -0.059 0.000 0.840 83 Q CB -0.270 28.451 28.738 -0.030 0.000 0.898 83 Q HN 0.061 8.323 8.270 -0.013 0.000 0.424 84 D N -0.892 119.451 120.400 -0.096 0.000 2.144 84 D HA -0.295 4.293 4.640 -0.088 0.000 0.199 84 D C 1.655 177.834 176.300 -0.202 0.000 0.984 84 D CA 3.229 57.163 54.000 -0.109 0.000 0.834 84 D CB 0.022 40.782 40.800 -0.067 0.000 0.955 84 D HN -0.138 8.193 8.370 -0.064 0.000 0.465 85 A N -0.076 122.543 122.820 -0.335 0.000 1.865 85 A HA -0.385 3.652 4.320 -0.472 0.000 0.217 85 A C 1.949 179.104 177.584 -0.715 0.000 1.191 85 A CA 3.410 55.060 52.037 -0.644 0.000 0.623 85 A CB -0.444 17.896 19.000 -1.101 0.000 0.826 85 A HN -0.057 7.740 8.150 -0.276 0.187 0.444 86 K N -2.588 117.436 120.400 -0.625 0.000 2.155 86 K HA -0.299 3.886 4.320 -0.225 0.000 0.203 86 K C 1.733 178.258 176.600 -0.125 0.000 1.052 86 K CA 2.792 58.918 56.287 -0.268 0.000 0.948 86 K CB -0.092 32.386 32.500 -0.037 0.000 0.728 86 K HN -0.393 7.523 8.250 -0.556 0.000 0.448 87 L N 1.958 123.105 121.223 -0.127 0.000 1.989 87 L HA -0.254 4.063 4.340 -0.037 0.000 0.211 87 L C 1.617 178.453 176.870 -0.057 0.000 1.071 87 L CA 3.151 57.950 54.840 -0.068 0.000 0.749 87 L CB -0.237 41.783 42.059 -0.066 0.000 0.890 87 L HN -0.316 7.740 8.230 -0.165 0.075 0.431 88 K N -1.636 118.712 120.400 -0.087 0.000 2.147 88 K HA -0.349 3.943 4.320 -0.046 0.000 0.205 88 K C 2.327 178.902 176.600 -0.042 0.000 1.049 88 K CA 2.580 58.828 56.287 -0.065 0.000 0.936 88 K CB -1.110 31.342 32.500 -0.080 0.000 0.722 88 K HN -0.104 8.074 8.250 -0.121 0.000 0.446 89 A N 0.109 122.897 122.820 -0.053 0.000 1.873 89 A HA -0.180 4.147 4.320 0.011 0.000 0.215 89 A C 2.707 180.324 177.584 0.054 0.000 1.186 89 A CA 2.561 54.601 52.037 0.006 0.000 0.616 89 A CB -0.568 18.452 19.000 0.035 0.000 0.823 89 A HN -0.540 7.441 8.150 -0.107 0.105 0.442 90 E N -2.062 118.177 120.200 0.064 0.000 2.265 90 E HA -0.273 4.222 4.350 0.242 0.000 0.196 90 E C 1.428 178.112 176.600 0.140 0.000 0.996 90 E CA 2.131 58.632 56.400 0.168 0.000 0.832 90 E CB 0.034 29.820 29.700 0.143 0.000 0.756 90 E HN 0.259 8.528 8.360 0.025 0.106 0.491 91 G N -3.575 105.253 108.800 0.047 0.000 2.683 91 G HA2 -0.037 3.916 3.960 -0.012 0.000 0.213 91 G HA3 -0.037 3.916 3.960 -0.012 0.000 0.213 91 G C 0.336 175.234 174.900 -0.004 0.000 1.142 91 G CA 0.086 45.188 45.100 0.003 0.000 0.793 91 G HN -0.523 7.639 8.290 0.028 0.145 0.534 92 L N 0.019 121.253 121.223 0.018 0.000 1.948 92 L HA -0.257 4.084 4.340 0.002 0.000 0.212 92 L C 0.535 177.416 176.870 0.018 0.000 1.074 92 L CA 1.899 56.748 54.840 0.016 0.000 0.753 92 L CB 0.240 42.316 42.059 0.028 0.000 0.888 92 L HN -0.614 7.467 8.230 0.032 0.168 0.432 93 E N -3.669 116.558 120.200 0.045 0.000 2.214 93 E HA 0.055 4.420 4.350 0.025 0.000 0.274 93 E C -0.737 175.864 176.600 0.001 0.000 0.977 93 E CA -1.340 55.084 56.400 0.040 0.000 0.827 93 E CB 0.869 30.606 29.700 0.062 0.000 1.130 93 E HN -0.541 7.864 8.360 0.075 0.000 0.394 94 H N 6.856 125.814 119.070 -0.187 0.000 2.855 94 H HA 0.068 4.349 4.556 -0.459 0.000 0.238 94 H C -0.826 174.230 175.328 -0.454 0.000 1.847 94 H CA -1.736 54.097 56.048 -0.358 0.000 1.368 94 H CB -1.052 28.536 29.762 -0.289 0.000 1.758 94 H HN 0.316 8.615 8.280 0.032 0.000 0.546 95 H N 3.537 122.488 119.070 -0.198 0.000 3.125 95 H HA -0.153 4.278 4.556 -0.209 0.000 0.310 95 H C -0.393 174.737 175.328 -0.329 0.000 0.980 95 H CA 0.001 55.920 56.048 -0.215 0.000 1.422 95 H CB 0.042 29.774 29.762 -0.050 0.000 1.432 95 H HN -0.837 7.152 8.280 -0.445 0.024 0.577 96 H N 5.681 124.712 119.070 -0.065 0.000 3.157 96 H HA -0.029 4.323 4.556 -0.340 0.000 0.260 96 H C -0.463 174.906 175.328 0.068 0.000 1.232 96 H CA 0.365 56.340 56.048 -0.121 0.000 1.488 96 H CB -1.421 28.290 29.762 -0.086 0.000 1.548 96 H HN 0.211 8.534 8.280 0.071 0.000 0.487 97 H N 6.658 125.776 119.070 0.080 0.000 2.792 97 H HA 0.125 4.771 4.556 0.151 0.000 0.298 97 H C -1.368 174.055 175.328 0.159 0.000 1.042 97 H CA -0.774 55.360 56.048 0.142 0.000 1.300 97 H CB 0.374 30.233 29.762 0.162 0.000 1.431 97 H HN -0.066 8.278 8.280 0.107 0.000 0.496 98 H N 5.515 124.467 119.070 -0.196 0.000 2.929 98 H HA -0.035 4.539 4.556 0.030 0.000 0.317 98 H C -0.570 174.707 175.328 -0.085 0.000 1.031 98 H CA 0.531 56.527 56.048 -0.087 0.000 1.466 98 H CB 0.484 30.192 29.762 -0.090 0.000 1.482 98 H HN 0.319 8.565 8.280 -0.056 0.000 0.561 99 H N 0.000 118.899 119.070 -0.285 0.000 2.539 99 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 99 H CA 0.000 55.986 56.048 -0.104 0.000 1.023 99 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 99 H HN 0.000 8.102 8.280 -0.296 0.000 0.496