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 1m60_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 3.982 3.960 0.037 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 D N -0.830 119.593 120.400 0.038 0.000 2.879 2 D HA 0.279 4.935 4.640 0.028 0.000 0.236 2 D C 0.095 176.435 176.300 0.066 0.000 1.171 2 D CA -0.731 53.291 54.000 0.038 0.000 0.868 2 D CB 4.076 44.892 40.800 0.026 0.000 1.598 2 D HN 0.631 9.512 8.370 0.043 -0.486 0.497 3 V N 4.945 124.905 119.914 0.077 0.000 2.407 3 V HA -0.343 3.991 4.120 0.218 -0.083 0.248 3 V C 1.734 177.901 176.094 0.122 0.000 1.055 3 V CA 4.115 66.503 62.300 0.146 0.000 1.049 3 V CB 0.101 31.994 31.823 0.116 0.000 0.662 3 V HN 0.491 8.712 8.190 0.051 0.000 0.455 4 E N -1.414 118.822 120.200 0.060 0.000 2.072 4 E HA -0.305 4.057 4.350 0.020 0.000 0.191 4 E C 2.453 179.051 176.600 -0.004 0.000 0.985 4 E CA 3.634 60.048 56.400 0.023 0.000 0.801 4 E CB -0.569 29.141 29.700 0.016 0.000 0.750 4 E HN 0.577 8.967 8.360 0.050 0.000 0.452 5 K N -0.408 119.998 120.400 0.010 0.000 2.026 5 K HA -0.278 4.037 4.320 -0.008 0.000 0.208 5 K C 2.537 179.135 176.600 -0.003 0.000 1.048 5 K CA 2.713 59.002 56.287 0.003 0.000 0.929 5 K CB -0.482 32.026 32.500 0.014 0.000 0.713 5 K HN -0.036 8.228 8.250 0.023 0.000 0.439 6 G N -0.946 107.875 108.800 0.034 0.000 2.469 6 G HA2 -0.380 3.633 3.960 0.090 0.000 0.219 6 G HA3 -0.380 3.819 3.960 0.197 -0.120 0.219 6 G C 1.451 176.231 174.900 -0.201 0.000 1.150 6 G CA 2.167 47.303 45.100 0.060 0.000 0.763 6 G HN 0.483 8.648 8.290 0.065 0.164 0.561 7 K N 1.915 122.082 120.400 -0.390 0.000 1.987 7 K HA -0.394 3.190 4.320 -1.225 0.000 0.216 7 K C 2.536 178.995 176.600 -0.235 0.000 1.051 7 K CA 3.222 59.164 56.287 -0.575 0.000 0.942 7 K CB -0.383 31.931 32.500 -0.310 0.000 0.722 7 K HN 0.254 8.293 8.250 -0.179 0.103 0.444 8 K N -1.021 119.310 120.400 -0.115 0.000 2.009 8 K HA -0.290 4.002 4.320 -0.046 0.000 0.210 8 K C 2.712 179.293 176.600 -0.032 0.000 1.049 8 K CA 2.606 58.862 56.287 -0.053 0.000 0.929 8 K CB -0.465 32.015 32.500 -0.034 0.000 0.714 8 K HN -0.741 7.446 8.250 -0.105 0.000 0.440 9 I N -0.763 119.794 120.570 -0.021 0.000 2.226 9 I HA -0.306 3.855 4.170 -0.016 0.000 0.245 9 I C 2.433 178.549 176.117 -0.003 0.000 1.100 9 I CA 2.135 63.432 61.300 -0.005 0.000 1.374 9 I CB -1.385 36.624 38.000 0.015 0.000 1.057 9 I HN 0.399 8.485 8.210 -0.027 0.108 0.413 10 F N 2.122 122.003 119.950 -0.115 0.000 2.095 10 F HA -0.293 4.220 4.527 -0.023 0.000 0.298 10 F C 2.487 178.243 175.800 -0.074 0.000 1.104 10 F CA 3.930 61.870 58.000 -0.101 0.000 1.232 10 F CB 0.058 38.923 39.000 -0.226 0.000 0.987 10 F HN 0.355 8.577 8.300 0.063 0.116 0.475 11 V N -1.019 118.940 119.914 0.076 0.000 2.490 11 V HA -0.604 3.571 4.120 0.091 0.000 0.250 11 V C 1.404 177.474 176.094 -0.041 0.000 1.061 11 V CA 3.734 66.059 62.300 0.042 0.000 1.064 11 V CB -0.060 31.792 31.823 0.048 0.000 0.670 11 V HN 0.149 8.210 8.190 0.078 0.175 0.461 12 Q N -2.012 117.760 119.800 -0.047 0.000 1.990 12 Q HA -0.202 4.121 4.340 -0.028 0.000 0.200 12 Q C 2.223 178.192 176.000 -0.052 0.000 0.980 12 Q CA 2.812 58.591 55.803 -0.041 0.000 0.832 12 Q CB 0.168 28.888 28.738 -0.031 0.000 0.897 12 Q HN -0.035 8.022 8.270 -0.036 0.191 0.427 13 K N -2.812 117.543 120.400 -0.075 0.000 2.067 13 K HA -0.033 4.327 4.320 0.067 0.000 0.203 13 K C 1.661 178.225 176.600 -0.061 0.000 1.048 13 K CA 2.015 58.304 56.287 0.003 0.000 0.954 13 K CB 0.508 33.036 32.500 0.047 0.000 0.737 13 K HN 0.240 8.324 8.250 -0.094 0.110 0.444 14 C N -3.152 115.921 119.300 -0.379 0.000 2.609 14 C HA 0.223 4.485 4.460 -0.330 0.000 0.305 14 C C 1.617 176.372 174.990 -0.392 0.000 1.319 14 C CA 0.102 58.782 59.018 -0.563 0.000 1.793 14 C CB 0.205 27.189 27.740 -1.260 0.000 2.260 14 C HN 0.154 7.960 8.230 -0.519 0.112 0.535 15 A N 2.418 125.041 122.820 -0.328 0.000 1.940 15 A HA -0.390 4.109 4.320 0.057 -0.145 0.221 15 A C 0.955 178.521 177.584 -0.031 0.000 1.190 15 A CA 2.932 54.931 52.037 -0.064 0.000 0.647 15 A CB -0.567 18.428 19.000 -0.009 0.000 0.821 15 A HN -0.243 7.650 8.150 -0.428 0.000 0.457 16 Q N -3.648 116.120 119.800 -0.054 0.000 2.268 16 Q HA -0.239 4.090 4.340 -0.020 0.000 0.210 16 Q C 1.349 177.317 176.000 -0.053 0.000 0.988 16 Q CA 2.652 58.433 55.803 -0.037 0.000 0.883 16 Q CB 0.154 28.876 28.738 -0.027 0.000 0.911 16 Q HN 0.053 8.253 8.270 -0.077 0.023 0.430 17 C N -5.615 113.635 119.300 -0.083 0.000 2.854 17 C HA 0.375 4.744 4.460 -0.152 0.000 0.524 17 C C -0.261 174.609 174.990 -0.200 0.000 1.332 17 C CA 0.025 58.942 59.018 -0.168 0.000 2.553 17 C CB 2.849 30.442 27.740 -0.245 0.000 3.360 17 C HN 0.454 8.465 8.230 -0.078 0.172 0.541 18 H N -0.634 118.365 119.070 -0.118 0.000 2.710 18 H HA 0.488 5.171 4.556 -0.082 -0.175 0.361 18 H C -1.693 173.726 175.328 0.152 0.000 1.175 18 H CA -0.652 55.385 56.048 -0.019 0.000 1.206 18 H CB 4.116 33.906 29.762 0.046 0.000 1.750 18 H HN 0.326 8.538 8.280 0.073 0.112 0.553 19 T N -1.172 113.593 114.554 0.353 0.000 3.523 19 T HA 0.012 4.656 4.350 0.489 0.000 0.265 19 T C -0.724 174.087 174.700 0.183 0.000 0.986 19 T CA -0.200 62.089 62.100 0.314 0.000 1.616 19 T CB 0.379 69.368 68.868 0.202 0.000 0.803 19 T HN 0.313 8.731 8.240 0.296 0.000 0.603 20 V N 6.080 126.057 119.914 0.105 0.000 1.935 20 V HA -0.053 4.250 4.120 0.055 -0.150 0.262 20 V C -1.526 174.531 176.094 -0.062 0.000 1.726 20 V CA 0.566 62.856 62.300 -0.016 0.000 1.656 20 V CB -1.074 30.688 31.823 -0.101 0.000 1.532 20 V HN 0.333 8.630 8.190 0.179 0.000 0.509 21 E N 5.627 125.843 120.200 0.026 0.000 2.761 21 E HA 0.182 4.535 4.350 0.006 0.000 0.266 21 E C -1.410 175.233 176.600 0.072 0.000 1.097 21 E CA -0.333 56.085 56.400 0.030 0.000 0.773 21 E CB 1.100 30.815 29.700 0.024 0.000 1.453 21 E HN -0.023 8.314 8.360 0.073 0.067 0.388 22 K N 0.642 121.110 120.400 0.113 0.000 3.241 22 K HA -0.287 4.118 4.320 0.141 0.000 0.270 22 K C -0.497 176.148 176.600 0.074 0.000 1.118 22 K CA 0.599 56.947 56.287 0.102 0.000 0.792 22 K CB -2.653 29.887 32.500 0.066 0.000 1.283 22 K HN 0.442 8.785 8.250 0.155 0.000 0.480 23 G N -3.101 105.757 108.800 0.096 0.000 2.256 23 G HA2 -0.363 3.727 3.960 0.157 0.000 0.272 23 G HA3 -0.363 3.617 3.960 0.032 0.000 0.272 23 G C 0.059 175.012 174.900 0.089 0.000 1.076 23 G CA 0.152 45.306 45.100 0.089 0.000 0.882 23 G HN -0.111 8.402 8.290 0.144 -0.136 0.497 24 G N -1.896 106.984 108.800 0.134 0.000 2.634 24 G HA2 -0.019 3.984 3.960 0.071 0.000 0.255 24 G HA3 -0.019 4.191 3.960 0.125 -0.175 0.255 24 G C -1.153 173.835 174.900 0.146 0.000 1.205 24 G CA -1.112 44.058 45.100 0.116 0.000 0.884 24 G HN -0.215 8.495 8.290 0.159 -0.325 0.549 25 K N 0.490 120.940 120.400 0.083 0.000 2.383 25 K HA -0.161 4.123 4.320 -0.061 0.000 0.286 25 K C -0.063 176.597 176.600 0.101 0.000 1.051 25 K CA 0.469 56.774 56.287 0.031 0.000 0.974 25 K CB 0.241 32.746 32.500 0.009 0.000 0.968 25 K HN 0.210 8.505 8.250 0.075 0.000 0.475 26 H N 6.678 125.676 119.070 -0.120 0.000 3.220 26 H HA 0.054 4.533 4.556 -0.390 -0.157 0.225 26 H C 0.084 175.165 175.328 -0.411 0.000 1.869 26 H CA -1.278 54.564 56.048 -0.342 0.000 1.428 26 H CB -2.715 26.874 29.762 -0.289 0.000 1.792 26 H HN 0.420 8.610 8.280 -0.150 0.000 0.595 27 K N 1.723 122.018 120.400 -0.176 0.000 1.965 27 K HA -0.201 4.119 4.320 0.000 0.000 0.214 27 K C 0.705 177.251 176.600 -0.090 0.000 1.042 27 K CA 2.619 58.855 56.287 -0.085 0.000 0.950 27 K CB 0.533 33.001 32.500 -0.054 0.000 0.733 27 K HN 0.089 8.214 8.250 -0.119 0.054 0.441 28 T N -4.421 109.993 114.554 -0.233 0.000 2.975 28 T HA 0.228 4.678 4.350 0.167 0.000 0.261 28 T C -0.905 173.567 174.700 -0.381 0.000 0.984 28 T CA -0.159 61.867 62.100 -0.123 0.000 0.911 28 T CB 2.438 71.260 68.868 -0.076 0.000 1.127 28 T HN 0.097 8.056 8.240 -0.286 0.109 0.514 29 G N 0.688 108.938 108.800 -0.917 0.000 2.690 29 G HA2 0.480 3.952 3.960 -0.813 0.000 0.293 29 G HA3 0.480 3.224 3.960 -2.028 0.000 0.293 29 G C -3.320 170.932 174.900 -1.079 0.000 1.399 29 G CA -1.731 42.611 45.100 -1.263 0.000 0.890 29 G HN -0.369 7.372 8.290 -0.805 0.067 0.485 30 P HA 0.175 4.061 4.420 -0.891 0.000 0.284 30 P C -0.859 176.244 177.300 -0.328 0.000 1.292 30 P CA -1.633 61.072 63.100 -0.659 0.000 0.800 30 P CB 1.876 33.316 31.700 -0.433 0.000 1.188 31 N N -0.214 118.096 118.700 -0.650 0.000 2.416 31 N HA -0.096 4.629 4.740 -0.025 0.000 0.265 31 N C 0.805 176.256 175.510 -0.098 0.000 1.195 31 N CA 0.788 53.729 53.050 -0.182 0.000 0.943 31 N CB 0.055 38.527 38.487 -0.026 0.000 1.115 31 N HN 0.307 7.683 8.380 -1.673 0.000 0.481 32 L N 4.651 125.841 121.223 -0.055 0.000 2.994 32 L HA -0.008 4.297 4.340 -0.058 0.000 0.256 32 L C -0.577 176.261 176.870 -0.053 0.000 1.315 32 L CA -1.186 53.605 54.840 -0.081 0.000 1.143 32 L CB -2.176 39.776 42.059 -0.179 0.000 1.530 32 L HN 0.596 8.801 8.230 -0.042 0.000 0.422 33 H N 4.010 123.029 119.070 -0.084 0.000 3.596 33 H HA -0.296 4.212 4.556 -0.079 0.000 0.231 33 H C 0.050 175.352 175.328 -0.044 0.000 1.234 33 H CA 0.832 56.844 56.048 -0.060 0.000 1.498 33 H CB -1.210 28.538 29.762 -0.024 0.000 1.668 33 H HN -0.060 8.162 8.280 0.117 0.128 0.555 34 G N 5.687 114.399 108.800 -0.146 0.000 2.943 34 G HA2 -0.322 3.625 3.960 -0.094 0.000 0.250 34 G HA3 -0.322 3.631 3.960 -0.010 0.000 0.250 34 G C -0.954 173.895 174.900 -0.086 0.000 0.996 34 G CA -0.249 44.801 45.100 -0.083 0.000 1.248 34 G HN 0.485 8.624 8.290 -0.185 0.039 0.589 35 L N 1.975 123.053 121.223 -0.241 0.000 2.068 35 L HA -0.008 4.212 4.340 -0.200 0.000 0.204 35 L C 0.330 176.973 176.870 -0.378 0.000 1.076 35 L CA 2.125 56.729 54.840 -0.394 0.000 0.753 35 L CB 0.659 42.276 42.059 -0.736 0.000 0.910 35 L HN 0.019 7.983 8.230 -0.263 0.108 0.439 36 F N -2.458 117.512 119.950 0.033 0.000 2.504 36 F HA -0.266 4.472 4.527 0.089 -0.157 0.365 36 F C 1.378 177.210 175.800 0.053 0.000 1.140 36 F CA 1.808 59.839 58.000 0.051 0.000 1.077 36 F CB -1.675 37.332 39.000 0.012 0.000 1.106 36 F HN -0.824 7.134 8.300 -0.571 0.000 0.578 37 G N 5.395 114.258 108.800 0.104 0.000 2.231 37 G HA2 -0.333 3.669 3.960 0.071 0.000 0.206 37 G HA3 -0.333 3.676 3.960 0.082 0.000 0.206 37 G C -0.862 174.065 174.900 0.045 0.000 0.996 37 G CA -0.721 44.425 45.100 0.077 0.000 0.645 37 G HN 0.909 9.247 8.290 0.081 0.000 0.498 38 R N 1.081 121.616 120.500 0.058 0.000 2.543 38 R HA 0.030 4.400 4.340 0.051 0.000 0.277 38 R C -1.230 175.089 176.300 0.032 0.000 1.074 38 R CA 0.155 56.298 56.100 0.071 0.000 1.076 38 R CB 1.387 31.754 30.300 0.111 0.000 0.993 38 R HN 0.110 8.235 8.270 0.054 0.176 0.459 39 K N 4.810 125.204 120.400 -0.010 0.000 2.118 39 K HA 0.133 4.514 4.320 -0.208 -0.185 0.264 39 K C 0.417 176.984 176.600 -0.055 0.000 1.000 39 K CA -0.761 55.467 56.287 -0.099 0.000 0.929 39 K CB 1.595 34.044 32.500 -0.084 0.000 1.021 39 K HN 0.150 8.410 8.250 0.017 0.000 0.463 40 T N 1.141 115.600 114.554 -0.158 0.000 2.906 40 T HA -0.126 4.357 4.350 0.221 0.000 0.320 40 T C 0.867 175.579 174.700 0.020 0.000 1.088 40 T CA 1.520 63.611 62.100 -0.016 0.000 1.120 40 T CB 0.467 69.258 68.868 -0.127 0.000 1.000 40 T HN 0.191 8.261 8.240 -0.284 0.000 0.550 41 G N 3.082 111.965 108.800 0.138 0.000 2.866 41 G HA2 -0.393 3.751 3.960 0.307 0.000 0.274 41 G HA3 -0.393 3.460 3.960 -0.178 0.000 0.274 41 G C -1.421 173.671 174.900 0.320 0.000 1.413 41 G CA 0.153 45.353 45.100 0.167 0.000 0.997 41 G HN 0.185 8.640 8.290 0.274 0.000 0.559 42 Q N -1.423 118.585 119.800 0.347 0.000 2.443 42 Q HA -0.416 4.133 4.340 0.348 0.000 0.337 42 Q C -1.764 174.403 176.000 0.278 0.000 1.401 42 Q CA 0.472 56.461 55.803 0.309 0.000 0.943 42 Q CB -1.199 27.639 28.738 0.166 0.000 1.177 42 Q HN 0.162 8.543 8.270 0.186 0.000 0.394 43 A N -1.039 121.963 122.820 0.302 0.000 3.105 43 A HA 0.314 4.723 4.320 0.149 0.000 0.336 43 A C -1.284 176.323 177.584 0.037 0.000 1.042 43 A CA -2.061 50.069 52.037 0.154 0.000 0.851 43 A CB 0.205 19.333 19.000 0.213 0.000 1.068 43 A HN -0.164 8.268 8.150 0.471 0.000 0.477 44 P HA -0.116 4.282 4.420 -0.037 0.000 0.215 44 P C 1.148 178.471 177.300 0.038 0.000 1.153 44 P CA 1.546 64.660 63.100 0.023 0.000 0.853 44 P CB 0.449 32.178 31.700 0.049 0.000 0.788 45 G N -2.599 106.282 108.800 0.135 0.000 2.848 45 G HA2 -0.126 3.875 3.960 0.068 0.000 0.208 45 G HA3 -0.126 3.935 3.960 0.169 0.000 0.208 45 G C -1.019 174.057 174.900 0.292 0.000 1.152 45 G CA -0.185 45.012 45.100 0.161 0.000 0.789 45 G HN 0.186 8.582 8.290 0.177 0.000 0.531 46 F N 0.291 120.270 119.950 0.049 0.000 3.181 46 F HA 0.136 4.656 4.527 -0.011 0.000 0.418 46 F C -2.135 173.578 175.800 -0.144 0.000 1.117 46 F CA -0.687 57.318 58.000 0.008 0.000 1.255 46 F CB 1.010 40.085 39.000 0.124 0.000 2.615 46 F HN -0.494 7.702 8.300 0.161 0.201 0.640 47 T N 6.479 120.788 114.554 -0.407 0.000 2.831 47 T HA -0.152 3.743 4.350 -0.961 -0.121 0.291 47 T C 0.088 174.387 174.700 -0.668 0.000 0.981 47 T CA 1.104 62.785 62.100 -0.699 0.000 1.174 47 T CB 0.195 68.736 68.868 -0.546 0.000 0.929 47 T HN -0.042 8.021 8.240 -0.296 0.000 0.532 48 Y N 4.540 124.807 120.300 -0.056 0.000 2.536 48 Y HA -0.161 4.393 4.550 0.006 0.000 0.354 48 Y C 1.102 176.974 175.900 -0.047 0.000 1.266 48 Y CA -0.973 57.119 58.100 -0.014 0.000 1.494 48 Y CB -0.746 37.750 38.460 0.060 0.000 1.355 48 Y HN -0.173 7.171 8.280 -1.560 0.000 0.683 49 T N 0.523 115.213 114.554 0.226 0.000 3.098 49 T HA -0.217 4.179 4.350 0.076 0.000 0.266 49 T C 0.592 175.394 174.700 0.170 0.000 1.145 49 T CA 2.131 64.317 62.100 0.144 0.000 1.092 49 T CB -0.382 68.559 68.868 0.122 0.000 0.908 49 T HN -0.012 8.383 8.240 0.259 0.000 0.526 50 D N -1.924 118.636 120.400 0.266 0.000 2.593 50 D HA -0.374 4.246 4.640 -0.033 0.000 0.176 50 D C 0.362 176.661 176.300 -0.002 0.000 1.580 50 D CA 2.458 56.516 54.000 0.097 0.000 1.831 50 D CB -1.061 39.804 40.800 0.108 0.000 1.384 50 D HN 0.121 8.673 8.370 0.416 0.068 0.479 51 A N -1.461 121.390 122.820 0.051 0.000 1.884 51 A HA -0.478 3.858 4.320 0.027 0.000 0.219 51 A C 1.534 179.142 177.584 0.040 0.000 1.197 51 A CA 3.660 55.726 52.037 0.049 0.000 0.637 51 A CB -0.426 18.624 19.000 0.084 0.000 0.827 51 A HN -0.093 7.996 8.150 0.080 0.109 0.450 52 N N -2.750 115.997 118.700 0.078 0.000 2.025 52 N HA -0.401 4.417 4.740 0.130 0.000 0.194 52 N C 1.875 177.367 175.510 -0.030 0.000 1.069 52 N CA 3.492 56.599 53.050 0.094 0.000 0.855 52 N CB -0.656 37.941 38.487 0.184 0.000 1.054 52 N HN 0.238 8.688 8.380 0.117 0.000 0.427 53 K N -0.550 119.757 120.400 -0.154 0.000 2.635 53 K HA -0.456 3.738 4.320 -0.409 -0.119 0.203 53 K C 1.197 177.647 176.600 -0.250 0.000 0.873 53 K CA 2.710 58.757 56.287 -0.401 0.000 0.919 53 K CB -1.155 30.736 32.500 -1.016 0.000 1.309 53 K HN 0.121 8.309 8.250 -0.104 0.000 0.542 54 N N -3.509 115.090 118.700 -0.169 0.000 2.270 54 N HA -0.155 4.506 4.740 -0.132 0.000 0.181 54 N C 2.042 177.488 175.510 -0.107 0.000 1.016 54 N CA 1.428 54.406 53.050 -0.119 0.000 0.870 54 N CB -0.094 38.349 38.487 -0.073 0.000 0.979 54 N HN 0.112 8.187 8.380 -0.138 0.222 0.431 55 K N -0.706 119.634 120.400 -0.100 0.000 2.103 55 K HA -0.235 4.026 4.320 -0.098 0.000 0.207 55 K C 1.058 177.557 176.600 -0.169 0.000 1.048 55 K CA 0.979 57.194 56.287 -0.119 0.000 0.930 55 K CB 0.182 32.619 32.500 -0.105 0.000 0.716 55 K HN -0.187 8.015 8.250 -0.079 0.000 0.444 56 G N -0.913 107.769 108.800 -0.196 0.000 2.305 56 G HA2 -0.374 3.466 3.960 -0.199 0.000 0.287 56 G HA3 -0.374 3.493 3.960 -0.154 0.000 0.287 56 G C -0.335 174.423 174.900 -0.236 0.000 1.036 56 G CA 0.807 45.789 45.100 -0.197 0.000 0.887 56 G HN 0.005 8.177 8.290 -0.188 0.005 0.505 57 I N -4.636 115.722 120.570 -0.353 0.000 3.128 57 I HA 0.029 4.042 4.170 -0.262 0.000 0.196 57 I C -1.574 174.315 176.117 -0.380 0.000 1.391 57 I CA -0.268 60.806 61.300 -0.377 0.000 0.639 57 I CB 0.840 38.563 38.000 -0.461 0.000 1.842 57 I HN -0.384 7.555 8.210 -0.421 0.018 0.971 58 T N 0.321 114.656 114.554 -0.364 0.000 2.890 58 T HA 0.385 4.750 4.350 -0.242 -0.161 0.295 58 T C -0.798 173.765 174.700 -0.228 0.000 0.993 58 T CA -0.509 61.443 62.100 -0.246 0.000 0.979 58 T CB 0.894 69.700 68.868 -0.103 0.000 0.967 58 T HN -0.198 7.827 8.240 -0.357 0.000 0.441 59 W N 8.737 129.993 121.300 -0.072 0.000 2.368 59 W HA -0.021 4.585 4.660 -0.090 0.000 0.316 59 W C -0.812 175.638 176.519 -0.115 0.000 1.375 59 W CA 0.278 57.548 57.345 -0.126 0.000 1.261 59 W CB 0.411 29.738 29.460 -0.221 0.000 1.298 59 W HN 1.159 9.256 8.180 -0.138 0.000 0.539 60 K N 2.691 123.237 120.400 0.243 0.000 2.469 60 K HA 0.415 4.928 4.320 0.323 0.000 0.268 60 K C 0.231 177.026 176.600 0.324 0.000 1.027 60 K CA -1.835 54.621 56.287 0.281 0.000 0.893 60 K CB 2.481 35.129 32.500 0.247 0.000 1.460 60 K HN 0.564 9.014 8.250 0.334 0.000 0.449 61 E N 0.508 120.984 120.200 0.461 0.000 2.086 61 E HA -0.486 4.139 4.350 0.459 0.000 0.205 61 E C 1.634 178.370 176.600 0.227 0.000 1.027 61 E CA 3.746 60.366 56.400 0.367 0.000 0.830 61 E CB -0.894 28.958 29.700 0.252 0.000 0.751 61 E HN 0.597 9.288 8.360 0.551 0.000 0.456 62 E N -0.723 119.592 120.200 0.193 0.000 2.007 62 E HA -0.389 4.045 4.350 0.140 0.000 0.203 62 E C 2.461 179.179 176.600 0.197 0.000 1.020 62 E CA 3.652 60.153 56.400 0.167 0.000 0.845 62 E CB -0.486 29.304 29.700 0.149 0.000 0.779 62 E HN 0.144 8.618 8.360 0.190 0.000 0.466 63 T N -0.658 114.050 114.554 0.256 0.000 2.680 63 T HA -0.402 4.173 4.350 0.374 0.000 0.268 63 T C 2.098 177.010 174.700 0.354 0.000 1.033 63 T CA 3.059 65.372 62.100 0.355 0.000 1.152 63 T CB -0.300 68.777 68.868 0.348 0.000 0.859 63 T HN -0.102 8.279 8.240 0.236 0.000 0.452 64 L N 1.411 122.819 121.223 0.308 0.000 1.970 64 L HA -0.458 3.811 4.340 -0.118 0.000 0.212 64 L C 2.106 179.005 176.870 0.049 0.000 1.071 64 L CA 3.087 57.965 54.840 0.064 0.000 0.751 64 L CB -0.320 41.732 42.059 -0.011 0.000 0.889 64 L HN 0.256 8.670 8.230 0.313 0.003 0.432 65 M N -2.949 116.700 119.600 0.081 0.000 2.267 65 M HA -0.435 4.075 4.480 0.051 0.000 0.263 65 M C 2.381 178.699 176.300 0.030 0.000 1.063 65 M CA 3.470 58.806 55.300 0.060 0.000 1.090 65 M CB -0.611 32.035 32.600 0.077 0.000 1.392 65 M HN 0.360 8.722 8.290 0.120 0.000 0.422 66 E N 0.741 120.950 120.200 0.015 0.000 2.008 66 E HA -0.262 4.108 4.350 0.034 0.000 0.191 66 E C 1.980 178.450 176.600 -0.217 0.000 0.986 66 E CA 2.500 58.875 56.400 -0.043 0.000 0.807 66 E CB -0.824 28.913 29.700 0.063 0.000 0.766 66 E HN 0.323 8.695 8.360 0.057 0.022 0.450 67 Y N 1.435 121.332 120.300 -0.671 0.000 2.151 67 Y HA -0.299 3.900 4.550 -0.585 0.000 0.284 67 Y C 1.612 177.416 175.900 -0.159 0.000 1.166 67 Y CA 3.022 60.811 58.100 -0.519 0.000 1.163 67 Y CB 0.060 38.317 38.460 -0.340 0.000 0.974 67 Y HN 0.135 8.056 8.280 -0.419 0.107 0.511 68 L N -5.636 115.553 121.223 -0.057 0.000 2.376 68 L HA -0.353 3.944 4.340 -0.071 0.000 0.219 68 L C 1.475 178.318 176.870 -0.045 0.000 1.133 68 L CA 1.673 56.491 54.840 -0.038 0.000 0.816 68 L CB -0.403 41.681 42.059 0.043 0.000 0.933 68 L HN 0.230 8.464 8.230 0.016 0.005 0.449 69 E N 0.331 120.500 120.200 -0.050 0.000 2.014 69 E HA -0.210 4.107 4.350 -0.054 0.000 0.190 69 E C 0.074 176.644 176.600 -0.050 0.000 0.980 69 E CA 2.651 59.026 56.400 -0.041 0.000 0.807 69 E CB 0.700 30.399 29.700 -0.002 0.000 0.770 69 E HN -0.182 7.971 8.360 -0.053 0.176 0.451 70 N N -2.829 115.851 118.700 -0.034 0.000 2.791 70 N HA 0.494 5.237 4.740 0.004 0.000 0.265 70 N C -1.875 173.658 175.510 0.039 0.000 1.580 70 N CA -2.531 50.535 53.050 0.026 0.000 0.809 70 N CB 1.123 39.674 38.487 0.107 0.000 1.178 70 N HN 0.085 8.444 8.380 -0.036 0.000 0.499 71 P HA -0.139 4.080 4.420 -0.386 -0.031 0.219 71 P C 1.232 178.608 177.300 0.126 0.000 1.150 71 P CA 1.911 64.817 63.100 -0.324 0.000 0.814 71 P CB 0.600 31.815 31.700 -0.808 0.000 0.787 72 K N -2.169 118.291 120.400 0.101 0.000 2.097 72 K HA -0.217 4.395 4.320 0.153 -0.200 0.205 72 K C 2.219 178.923 176.600 0.173 0.000 1.050 72 K CA 2.867 59.236 56.287 0.135 0.000 0.938 72 K CB -0.489 32.061 32.500 0.083 0.000 0.718 72 K HN 0.243 8.501 8.250 0.039 0.015 0.442 73 K N -1.437 119.082 120.400 0.199 0.000 2.032 73 K HA -0.323 4.065 4.320 0.113 0.000 0.209 73 K C 2.099 178.813 176.600 0.189 0.000 1.048 73 K CA 2.531 58.929 56.287 0.184 0.000 0.927 73 K CB -0.312 32.314 32.500 0.210 0.000 0.712 73 K HN -0.685 7.684 8.250 0.199 0.000 0.441 74 Y N -3.284 117.125 120.300 0.182 0.000 2.049 74 Y HA -0.240 4.394 4.550 0.140 0.000 0.277 74 Y C 0.839 176.845 175.900 0.177 0.000 1.143 74 Y CA 3.420 61.650 58.100 0.217 0.000 1.115 74 Y CB 0.828 39.553 38.460 0.443 0.000 0.975 74 Y HN -0.881 7.825 8.280 0.710 0.000 0.487 75 I N -4.813 115.993 120.570 0.392 0.000 2.466 75 I HA 0.320 4.594 4.170 0.172 0.000 0.279 75 I C -1.751 174.491 176.117 0.209 0.000 1.033 75 I CA -3.093 58.371 61.300 0.273 0.000 1.123 75 I CB 2.268 40.483 38.000 0.360 0.000 1.237 75 I HN 0.006 8.527 8.210 0.518 0.000 0.460 76 P HA -0.046 4.578 4.420 0.105 -0.141 0.216 76 P C 0.310 177.669 177.300 0.099 0.000 1.150 76 P CA 2.020 65.180 63.100 0.101 0.000 0.837 76 P CB 0.202 31.942 31.700 0.067 0.000 0.786 77 G N -3.250 105.611 108.800 0.101 0.000 3.440 77 G HA2 -0.007 4.000 3.960 0.079 0.000 0.263 77 G HA3 -0.007 4.002 3.960 0.082 0.000 0.263 77 G C -1.259 173.715 174.900 0.124 0.000 1.236 77 G CA -1.063 44.093 45.100 0.094 0.000 0.927 77 G HN -0.216 8.122 8.290 0.100 0.012 0.530 78 T N 1.987 116.638 114.554 0.162 0.000 2.765 78 T HA -0.251 4.447 4.350 0.241 -0.203 0.284 78 T C 1.164 175.947 174.700 0.137 0.000 0.946 78 T CA 0.694 62.916 62.100 0.203 0.000 1.185 78 T CB 0.133 69.156 68.868 0.258 0.000 0.887 78 T HN -0.405 7.764 8.240 0.164 0.170 0.532 79 K N 9.586 130.066 120.400 0.133 0.000 2.968 79 K HA 0.008 4.373 4.320 0.076 0.000 0.249 79 K C -1.299 175.342 176.600 0.069 0.000 1.062 79 K CA -0.839 55.504 56.287 0.093 0.000 1.215 79 K CB -0.771 31.784 32.500 0.092 0.000 1.097 79 K HN 0.574 8.920 8.250 0.161 0.000 0.462 80 M N 1.745 121.377 119.600 0.055 0.000 2.561 80 M HA 0.198 4.647 4.480 -0.051 0.000 0.266 80 M C -1.659 174.653 176.300 0.019 0.000 1.080 80 M CA -1.028 54.262 55.300 -0.016 0.000 0.993 80 M CB 0.229 32.792 32.600 -0.061 0.000 1.303 80 M HN -0.169 8.054 8.290 0.072 0.111 0.462 81 I N 7.268 127.860 120.570 0.036 0.000 2.755 81 I HA -0.055 4.162 4.170 0.080 0.000 0.303 81 I C -2.033 174.180 176.117 0.160 0.000 1.168 81 I CA 0.405 61.750 61.300 0.076 0.000 1.588 81 I CB -1.301 36.731 38.000 0.053 0.000 1.509 81 I HN 0.296 8.517 8.210 0.019 0.000 0.734 82 F N 8.361 128.290 119.950 -0.035 0.000 2.645 82 F HA 0.303 4.803 4.527 -0.044 0.000 0.310 82 F C -0.494 175.272 175.800 -0.057 0.000 1.102 82 F CA -0.537 57.433 58.000 -0.051 0.000 0.952 82 F CB 1.999 40.957 39.000 -0.071 0.000 1.326 82 F HN -0.237 8.171 8.300 0.217 0.022 0.456 83 A N 3.564 126.243 122.820 -0.235 0.000 1.897 83 A HA -0.044 4.197 4.320 -0.131 0.000 0.215 83 A C -0.259 177.161 177.584 -0.273 0.000 1.181 83 A CA 0.637 52.506 52.037 -0.280 0.000 0.620 83 A CB -0.089 18.685 19.000 -0.375 0.000 0.821 83 A HN 0.561 8.403 8.150 -0.514 0.000 0.443 84 G N -1.433 107.100 108.800 -0.445 0.000 3.439 84 G HA2 -0.186 3.800 3.960 -0.181 0.000 0.684 84 G HA3 -0.186 3.783 3.960 -0.151 -0.100 0.684 84 G C -0.711 174.006 174.900 -0.305 0.000 1.005 84 G CA -0.560 44.380 45.100 -0.266 0.000 0.837 84 G HN -0.559 7.153 8.290 -0.964 0.000 0.470 85 I N 5.267 125.664 120.570 -0.288 0.000 2.270 85 I HA -0.145 3.859 4.170 -0.277 0.000 0.294 85 I C 0.404 176.448 176.117 -0.121 0.000 1.164 85 I CA -0.498 60.664 61.300 -0.229 0.000 1.680 85 I CB -2.240 35.648 38.000 -0.186 0.000 1.494 85 I HN 0.479 8.557 8.210 -0.219 0.000 0.767 86 K N 6.262 126.596 120.400 -0.110 0.000 2.090 86 K HA -0.458 4.040 4.320 -0.053 -0.210 0.218 86 K C 0.474 177.049 176.600 -0.042 0.000 1.055 86 K CA 3.367 59.616 56.287 -0.065 0.000 0.941 86 K CB 0.081 32.544 32.500 -0.061 0.000 0.722 86 K HN -0.099 8.004 8.250 -0.142 0.062 0.458 87 K N 0.467 120.840 120.400 -0.045 0.000 2.253 87 K HA -0.187 4.121 4.320 -0.020 0.000 0.273 87 K C 1.034 177.625 176.600 -0.015 0.000 1.118 87 K CA 0.679 56.949 56.287 -0.028 0.000 1.100 87 K CB -0.735 31.746 32.500 -0.031 0.000 0.932 87 K HN 0.052 8.258 8.250 -0.062 0.007 0.433 88 K N 4.903 125.301 120.400 -0.003 0.000 2.071 88 K HA -0.480 3.849 4.320 0.014 0.000 0.217 88 K C 1.846 178.454 176.600 0.014 0.000 1.054 88 K CA 4.095 60.388 56.287 0.011 0.000 0.937 88 K CB -0.649 31.861 32.500 0.016 0.000 0.719 88 K HN 0.140 8.388 8.250 -0.004 0.000 0.454 89 T N -4.938 109.622 114.554 0.009 0.000 2.665 89 T HA -0.345 4.160 4.350 0.017 -0.145 0.268 89 T C 2.116 176.825 174.700 0.015 0.000 1.035 89 T CA 3.637 65.744 62.100 0.012 0.000 1.151 89 T CB -0.552 68.319 68.868 0.005 0.000 0.862 89 T HN -0.041 8.200 8.240 0.004 0.002 0.438 90 E N 1.946 122.150 120.200 0.005 0.000 2.077 90 E HA -0.337 4.019 4.350 0.011 0.000 0.193 90 E C 2.558 179.174 176.600 0.027 0.000 0.989 90 E CA 2.879 59.283 56.400 0.007 0.000 0.800 90 E CB -0.218 29.473 29.700 -0.015 0.000 0.746 90 E HN -0.464 7.791 8.360 -0.003 0.103 0.452 91 R N -2.156 118.359 120.500 0.025 0.000 2.081 91 R HA -0.451 3.923 4.340 0.056 0.000 0.235 91 R C 2.321 178.661 176.300 0.066 0.000 1.131 91 R CA 3.650 59.778 56.100 0.046 0.000 0.960 91 R CB -0.111 30.210 30.300 0.035 0.000 0.856 91 R HN -0.305 7.882 8.270 0.012 0.090 0.436 92 E N -0.248 119.984 120.200 0.054 0.000 2.086 92 E HA -0.435 3.953 4.350 0.065 0.000 0.200 92 E C 2.454 179.096 176.600 0.070 0.000 1.012 92 E CA 3.213 59.647 56.400 0.057 0.000 0.812 92 E CB -0.548 29.176 29.700 0.039 0.000 0.743 92 E HN 0.359 8.636 8.360 0.041 0.107 0.453 93 D N -1.148 119.291 120.400 0.065 0.000 2.133 93 D HA -0.233 4.539 4.640 0.074 -0.088 0.195 93 D C 2.511 178.892 176.300 0.135 0.000 0.997 93 D CA 3.509 57.557 54.000 0.080 0.000 0.840 93 D CB -0.242 40.593 40.800 0.057 0.000 0.947 93 D HN -0.300 8.101 8.370 0.051 0.000 0.452 94 L N -0.634 120.676 121.223 0.144 0.000 2.027 94 L HA -0.322 4.194 4.340 0.294 0.000 0.206 94 L C 2.133 179.137 176.870 0.224 0.000 1.074 94 L CA 3.154 58.127 54.840 0.221 0.000 0.745 94 L CB -0.020 42.151 42.059 0.188 0.000 0.898 94 L HN -0.364 7.774 8.230 0.109 0.157 0.433 95 I N -0.836 119.835 120.570 0.168 0.000 2.208 95 I HA -0.528 3.796 4.170 0.257 0.000 0.245 95 I C 2.386 178.578 176.117 0.125 0.000 1.097 95 I CA 1.582 62.996 61.300 0.189 0.000 1.363 95 I CB -2.228 35.870 38.000 0.163 0.000 1.051 95 I HN 0.309 8.601 8.210 0.136 0.000 0.413 96 A N 0.462 123.333 122.820 0.086 0.000 1.851 96 A HA -0.358 3.947 4.320 -0.025 0.000 0.216 96 A C 1.992 179.607 177.584 0.051 0.000 1.195 96 A CA 3.220 55.281 52.037 0.039 0.000 0.622 96 A CB -1.005 18.027 19.000 0.054 0.000 0.831 96 A HN 0.404 8.498 8.150 0.100 0.116 0.444 97 Y N -0.253 120.055 120.300 0.014 0.000 2.165 97 Y HA -0.378 4.155 4.550 -0.029 0.000 0.286 97 Y C 2.206 178.097 175.900 -0.016 0.000 1.155 97 Y CA 2.895 60.989 58.100 -0.010 0.000 1.164 97 Y CB 0.056 38.515 38.460 -0.002 0.000 0.978 97 Y HN -0.462 7.971 8.280 0.256 0.000 0.513 98 L N -0.068 121.057 121.223 -0.163 0.000 2.021 98 L HA -0.487 3.645 4.340 -0.347 0.000 0.215 98 L C 2.165 179.032 176.870 -0.004 0.000 1.074 98 L CA 3.402 58.180 54.840 -0.104 0.000 0.760 98 L CB -1.042 41.139 42.059 0.205 0.000 0.889 98 L HN 0.737 8.928 8.230 0.118 0.110 0.433 99 K N -3.207 117.148 120.400 -0.074 0.000 2.515 99 K HA -0.201 3.914 4.320 -0.341 0.000 0.196 99 K C 0.359 176.833 176.600 -0.210 0.000 1.038 99 K CA 1.930 58.054 56.287 -0.273 0.000 0.967 99 K CB 0.003 32.253 32.500 -0.417 0.000 0.780 99 K HN -0.107 8.000 8.250 -0.057 0.108 0.483 100 K N -3.030 117.227 120.400 -0.238 0.000 3.271 100 K HA 0.184 4.456 4.320 -0.193 -0.068 0.192 100 K C -1.819 174.531 176.600 -0.416 0.000 1.108 100 K CA -0.611 55.532 56.287 -0.240 0.000 0.902 100 K CB 0.173 32.589 32.500 -0.140 0.000 0.889 100 K HN -0.337 7.527 8.250 -0.303 0.204 0.520 101 A N -1.445 121.084 122.820 -0.484 0.000 1.485 101 A HA 0.202 4.273 4.320 -0.414 0.000 0.211 101 A C 0.140 177.490 177.584 -0.389 0.000 1.759 101 A CA 0.745 52.451 52.037 -0.552 0.000 1.385 101 A CB 2.009 20.360 19.000 -1.082 0.000 1.293 101 A HN 0.203 8.071 8.150 -0.344 0.075 0.400 102 T N -1.390 112.981 114.554 -0.304 0.000 3.268 102 T HA 0.057 4.280 4.350 -0.296 -0.050 0.244 102 T C -1.118 173.559 174.700 -0.039 0.000 0.915 102 T CA -0.218 61.755 62.100 -0.212 0.000 0.935 102 T CB -0.956 67.786 68.868 -0.209 0.000 1.110 102 T HN 0.184 8.125 8.240 -0.300 0.120 0.573 103 N N 1.238 119.889 118.700 -0.082 0.000 2.636 103 N HA 0.076 4.888 4.740 0.119 0.000 0.356 103 N C -1.864 173.602 175.510 -0.072 0.000 0.580 103 N CA 1.051 54.118 53.050 0.028 0.000 1.588 103 N CB 2.213 40.738 38.487 0.063 0.000 1.421 103 N HN -0.443 7.721 8.380 -0.209 0.091 1.781 104 E N 0.000 120.134 120.200 -0.110 0.000 2.725 104 E HA 0.000 4.292 4.350 -0.097 0.000 0.291 104 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 104 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 104 E HN 0.000 8.278 8.360 -0.137 0.000 0.440