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 1mdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPAKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DAQDVASEAE VKATPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 M HA 0.000 4.517 4.480 0.061 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 V N -0.150 119.824 119.914 0.100 0.000 2.834 2 V HA 0.872 5.317 4.120 0.186 -0.213 0.313 2 V C -0.220 175.937 176.094 0.104 0.000 1.060 2 V CA -1.743 60.640 62.300 0.138 0.000 0.989 2 V CB 1.207 33.126 31.823 0.160 0.000 1.041 2 V HN 0.104 8.340 8.190 0.077 0.000 0.459 3 K N 3.740 124.209 120.400 0.114 0.000 2.565 3 K HA 0.293 4.648 4.320 0.057 0.000 0.251 3 K C -2.301 174.340 176.600 0.069 0.000 0.956 3 K CA -0.862 55.466 56.287 0.069 0.000 0.809 3 K CB 3.086 35.608 32.500 0.036 0.000 1.267 3 K HN 0.000 8.346 8.250 0.159 0.000 0.438 4 Q N 5.536 125.366 119.800 0.049 0.000 2.256 4 Q HA -0.032 4.328 4.340 0.034 0.000 0.254 4 Q C -0.943 175.066 176.000 0.015 0.000 0.916 4 Q CA -0.273 55.550 55.803 0.032 0.000 0.932 4 Q CB 0.935 29.689 28.738 0.027 0.000 1.207 4 Q HN 0.281 8.577 8.270 0.044 0.000 0.426 5 I N 7.343 127.912 120.570 -0.001 0.000 2.330 5 I HA 0.206 4.390 4.170 0.024 0.000 0.286 5 I C -0.509 175.606 176.117 -0.004 0.000 1.025 5 I CA -2.225 59.081 61.300 0.009 0.000 1.197 5 I CB -1.579 36.437 38.000 0.026 0.000 1.358 5 I HN 0.210 8.407 8.210 -0.021 0.000 0.467 6 E N 5.496 125.700 120.200 0.007 0.000 2.472 6 E HA 0.043 4.391 4.350 -0.003 0.000 0.196 6 E C -1.071 175.534 176.600 0.008 0.000 1.033 6 E CA 0.566 56.969 56.400 0.004 0.000 0.886 6 E CB 1.236 30.941 29.700 0.008 0.000 0.944 6 E HN 0.358 8.727 8.360 0.014 0.000 0.492 7 S N -5.773 109.938 115.700 0.018 0.000 2.550 7 S HA 0.307 4.891 4.470 0.011 -0.107 0.270 7 S C -0.508 174.119 174.600 0.044 0.000 1.145 7 S CA -1.407 56.806 58.200 0.021 0.000 0.852 7 S CB 3.471 66.683 63.200 0.019 0.000 1.119 7 S HN -0.899 7.381 8.310 0.026 0.047 0.465 8 K N 2.038 122.459 120.400 0.034 0.000 2.286 8 K HA -0.408 3.956 4.320 0.074 0.000 0.203 8 K C 1.291 177.961 176.600 0.116 0.000 1.045 8 K CA 3.651 59.977 56.287 0.066 0.000 0.935 8 K CB -0.065 32.448 32.500 0.021 0.000 0.737 8 K HN 0.584 9.042 8.250 0.014 -0.199 0.460 9 T N -0.580 114.015 114.554 0.068 0.000 2.708 9 T HA -0.345 4.036 4.350 0.052 0.000 0.266 9 T C 1.428 176.158 174.700 0.051 0.000 1.037 9 T CA 4.680 66.811 62.100 0.052 0.000 1.146 9 T CB -0.675 68.211 68.868 0.029 0.000 0.865 9 T HN -0.130 8.095 8.240 0.048 0.044 0.435 10 A N 0.538 123.389 122.820 0.052 0.000 2.066 10 A HA -0.136 4.186 4.320 0.003 0.000 0.218 10 A C 1.096 178.701 177.584 0.034 0.000 1.157 10 A CA 2.011 54.065 52.037 0.028 0.000 0.670 10 A CB -0.809 18.206 19.000 0.025 0.000 0.804 10 A HN -0.680 7.502 8.150 0.052 0.000 0.453 11 F N 0.986 120.896 119.950 -0.068 0.000 2.014 11 F HA -0.518 3.938 4.527 -0.118 0.000 0.295 11 F C 1.273 177.003 175.800 -0.116 0.000 1.145 11 F CA 3.948 61.885 58.000 -0.104 0.000 1.178 11 F CB -0.080 38.858 39.000 -0.103 0.000 0.972 11 F HN -0.650 7.624 8.300 0.210 0.152 0.476 12 Q N -2.647 117.061 119.800 -0.154 0.000 2.077 12 Q HA -0.481 3.557 4.340 -0.503 0.000 0.206 12 Q C 2.658 178.517 176.000 -0.234 0.000 0.989 12 Q CA 3.494 59.138 55.803 -0.265 0.000 0.853 12 Q CB -0.362 28.355 28.738 -0.035 0.000 0.907 12 Q HN -0.517 7.869 8.270 0.194 0.000 0.418 13 E N -0.678 119.444 120.200 -0.130 0.000 2.118 13 E HA -0.366 3.932 4.350 -0.087 0.000 0.195 13 E C 2.229 178.747 176.600 -0.137 0.000 0.992 13 E CA 2.761 59.100 56.400 -0.101 0.000 0.804 13 E CB -0.357 29.311 29.700 -0.053 0.000 0.741 13 E HN -0.618 7.697 8.360 -0.075 0.000 0.458 14 A N -0.119 122.590 122.820 -0.186 0.000 1.877 14 A HA -0.244 4.007 4.320 -0.116 0.000 0.216 14 A C 2.281 179.735 177.584 -0.218 0.000 1.186 14 A CA 3.154 55.082 52.037 -0.183 0.000 0.620 14 A CB -0.794 18.084 19.000 -0.203 0.000 0.822 14 A HN 0.147 7.964 8.150 -0.199 0.214 0.443 15 L N -3.880 117.140 121.223 -0.338 0.000 2.056 15 L HA -0.449 3.761 4.340 -0.216 0.000 0.207 15 L C 2.159 178.937 176.870 -0.154 0.000 1.078 15 L CA 2.632 57.309 54.840 -0.272 0.000 0.749 15 L CB -0.481 41.346 42.059 -0.386 0.000 0.901 15 L HN -0.614 7.254 8.230 -0.477 0.076 0.433 16 D N -1.550 118.764 120.400 -0.144 0.000 2.144 16 D HA -0.301 4.297 4.640 -0.069 0.000 0.199 16 D C 2.344 178.604 176.300 -0.067 0.000 0.984 16 D CA 3.017 56.966 54.000 -0.085 0.000 0.834 16 D CB 0.323 41.080 40.800 -0.072 0.000 0.955 16 D HN -0.241 8.021 8.370 -0.181 0.000 0.465 17 A N -1.780 120.995 122.820 -0.075 0.000 2.167 17 A HA 0.041 4.335 4.320 -0.043 0.000 0.214 17 A C 1.076 178.628 177.584 -0.055 0.000 1.151 17 A CA 1.746 53.750 52.037 -0.055 0.000 0.735 17 A CB -0.553 18.417 19.000 -0.051 0.000 0.802 17 A HN 0.188 8.175 8.150 -0.094 0.107 0.467 18 A N -3.778 119.001 122.820 -0.069 0.000 2.172 18 A HA -0.187 4.095 4.320 -0.063 0.000 0.216 18 A C 0.105 177.661 177.584 -0.047 0.000 1.154 18 A CA 0.819 52.818 52.037 -0.064 0.000 0.701 18 A CB -0.073 18.882 19.000 -0.075 0.000 0.789 18 A HN -0.430 7.496 8.150 -0.087 0.172 0.465 19 G N -1.868 106.908 108.800 -0.039 0.000 2.609 19 G HA2 -0.499 3.447 3.960 -0.024 0.000 0.288 19 G HA3 -0.499 3.446 3.960 -0.025 0.000 0.288 19 G C -0.499 174.389 174.900 -0.019 0.000 1.211 19 G CA 1.520 46.605 45.100 -0.026 0.000 0.963 19 G HN -0.502 7.706 8.290 -0.045 0.055 0.541 20 D N 3.742 124.133 120.400 -0.015 0.000 2.516 20 D HA 0.286 4.927 4.640 0.001 0.000 0.241 20 D C -0.527 175.770 176.300 -0.006 0.000 1.246 20 D CA -0.787 53.210 54.000 -0.004 0.000 0.808 20 D CB 1.894 42.694 40.800 -0.001 0.000 1.147 20 D HN -0.082 8.277 8.370 -0.018 0.000 0.527 21 K N 0.217 120.605 120.400 -0.020 0.000 2.187 21 K HA -0.014 4.295 4.320 -0.018 0.000 0.247 21 K C -0.291 176.290 176.600 -0.031 0.000 1.019 21 K CA 0.391 56.660 56.287 -0.030 0.000 0.893 21 K CB 0.834 33.302 32.500 -0.055 0.000 1.025 21 K HN -0.913 7.321 8.250 -0.026 0.000 0.500 22 L N -1.245 119.955 121.223 -0.038 0.000 2.479 22 L HA -0.180 4.185 4.340 0.041 0.000 0.270 22 L C -0.738 176.096 176.870 -0.059 0.000 1.236 22 L CA 0.997 55.832 54.840 -0.009 0.000 0.823 22 L CB 1.004 43.064 42.059 0.003 0.000 1.098 22 L HN 0.335 8.538 8.230 -0.046 0.000 0.500 23 V N 0.456 120.375 119.914 0.008 0.000 2.498 23 V HA 0.429 4.689 4.120 -0.133 -0.220 0.283 23 V C -1.359 174.736 176.094 0.001 0.000 1.015 23 V CA -1.887 60.402 62.300 -0.018 0.000 0.867 23 V CB 1.024 32.884 31.823 0.061 0.000 1.025 23 V HN -0.204 8.043 8.190 0.097 0.000 0.441 24 V N 9.134 129.002 119.914 -0.077 0.000 2.427 24 V HA 0.529 4.469 4.120 -0.587 -0.172 0.286 24 V C -0.781 175.449 176.094 0.226 0.000 1.034 24 V CA -2.018 60.179 62.300 -0.171 0.000 0.893 24 V CB 0.824 32.597 31.823 -0.082 0.000 0.982 24 V HN 0.329 8.430 8.190 -0.148 0.000 0.452 25 V N 7.260 127.249 119.914 0.125 0.000 2.547 25 V HA 0.120 4.356 4.120 0.193 0.000 0.299 25 V C -2.030 173.960 176.094 -0.174 0.000 1.040 25 V CA -1.140 61.231 62.300 0.118 0.000 0.913 25 V CB 2.079 34.043 31.823 0.234 0.000 0.992 25 V HN 0.882 9.057 8.190 -0.024 0.000 0.449 26 D N 4.045 124.128 120.400 -0.527 0.000 2.460 26 D HA 0.248 4.245 4.640 -1.071 0.000 0.232 26 D C -0.785 175.162 176.300 -0.589 0.000 1.079 26 D CA -1.676 51.778 54.000 -0.911 0.000 0.864 26 D CB 0.879 40.765 40.800 -1.523 0.000 1.048 26 D HN -0.156 8.003 8.370 -0.353 0.000 0.523 27 F N 7.968 127.614 119.950 -0.508 0.000 2.652 27 F HA 0.089 4.483 4.527 -0.222 0.000 0.352 27 F C -0.741 174.862 175.800 -0.329 0.000 1.259 27 F CA 0.176 57.987 58.000 -0.315 0.000 1.249 27 F CB -0.982 37.868 39.000 -0.250 0.000 1.628 27 F HN -0.245 7.958 8.300 -0.160 0.000 0.654 28 S N 2.289 117.860 115.700 -0.214 0.000 2.578 28 S HA 0.294 4.638 4.470 -0.210 0.000 0.301 28 S C -1.749 172.751 174.600 -0.167 0.000 1.091 28 S CA -1.061 57.015 58.200 -0.207 0.000 1.032 28 S CB 3.396 66.462 63.200 -0.223 0.000 1.064 28 S HN -0.330 7.789 8.310 -0.266 0.032 0.508 29 A N 1.653 124.332 122.820 -0.234 0.000 2.290 29 A HA 0.187 4.445 4.320 -0.103 0.000 0.310 29 A C -0.193 177.210 177.584 -0.301 0.000 1.202 29 A CA -0.922 50.949 52.037 -0.276 0.000 0.837 29 A CB 1.487 20.142 19.000 -0.575 0.000 1.139 29 A HN 0.365 8.345 8.150 -0.284 0.000 0.509 30 T N 4.390 118.878 114.554 -0.109 0.000 2.962 30 T HA -0.226 4.080 4.350 -0.074 0.000 0.270 30 T C 0.419 175.109 174.700 -0.016 0.000 1.088 30 T CA 2.513 64.586 62.100 -0.044 0.000 1.127 30 T CB 0.147 69.038 68.868 0.038 0.000 0.883 30 T HN 0.211 8.596 8.240 -0.008 -0.151 0.493 31 W N -4.665 116.629 121.300 -0.010 0.000 2.863 31 W HA 0.121 4.777 4.660 -0.005 0.000 0.258 31 W C -1.275 175.241 176.519 -0.004 0.000 1.298 31 W CA -2.336 55.005 57.345 -0.007 0.000 1.451 31 W CB -0.646 28.810 29.460 -0.007 0.000 1.107 31 W HN -0.557 7.590 8.180 -0.006 0.030 0.641 32 C N 2.961 121.610 119.300 -1.085 0.000 2.347 32 C HA 0.239 4.193 4.460 -0.843 0.000 0.353 32 C C 1.239 175.971 174.990 -0.430 0.000 1.273 32 C CA -0.341 58.055 59.018 -1.037 0.000 1.861 32 C CB 0.583 27.453 27.740 -1.449 0.000 2.420 32 C HN -0.791 6.555 8.230 -1.228 0.148 0.542 33 G N 4.929 113.588 108.800 -0.234 0.000 2.434 33 G HA2 -0.147 3.755 3.960 -0.096 0.000 0.214 33 G HA3 -0.147 3.772 3.960 -0.069 0.000 0.214 33 G C -1.515 173.314 174.900 -0.118 0.000 1.202 33 G CA 2.559 47.587 45.100 -0.119 0.000 0.788 33 G HN 0.736 8.910 8.290 -0.194 0.000 0.539 34 P HA -0.250 4.140 4.420 -0.051 0.000 0.217 34 P C 0.391 177.632 177.300 -0.098 0.000 1.151 34 P CA 2.571 65.618 63.100 -0.088 0.000 0.849 34 P CB -0.908 30.739 31.700 -0.087 0.000 0.787 35 A N -3.762 118.959 122.820 -0.165 0.000 1.843 35 A HA -0.251 3.994 4.320 -0.124 0.000 0.213 35 A C 1.731 179.249 177.584 -0.110 0.000 1.202 35 A CA 2.235 54.176 52.037 -0.159 0.000 0.607 35 A CB -0.621 18.234 19.000 -0.242 0.000 0.847 35 A HN -0.259 7.736 8.150 -0.234 0.014 0.445 36 K N -0.490 119.833 120.400 -0.128 0.000 2.360 36 K HA -0.316 3.974 4.320 -0.049 0.000 0.201 36 K C 2.221 178.819 176.600 -0.004 0.000 1.046 36 K CA 2.440 58.688 56.287 -0.065 0.000 0.940 36 K CB -0.233 32.217 32.500 -0.083 0.000 0.748 36 K HN -0.517 7.619 8.250 -0.191 0.000 0.465 37 M N 0.151 119.747 119.600 -0.007 0.000 2.279 37 M HA -0.287 4.219 4.480 0.042 0.000 0.264 37 M C 1.035 177.397 176.300 0.104 0.000 1.062 37 M CA 2.712 58.035 55.300 0.038 0.000 1.099 37 M CB 0.193 32.802 32.600 0.015 0.000 1.394 37 M HN 0.157 8.175 8.290 -0.045 0.244 0.426 38 I N -3.630 117.007 120.570 0.111 0.000 3.806 38 I HA -0.152 4.154 4.170 0.227 0.000 0.321 38 I C -0.285 176.021 176.117 0.315 0.000 1.315 38 I CA -0.275 61.150 61.300 0.209 0.000 1.148 38 I CB -1.962 36.151 38.000 0.189 0.000 1.028 38 I HN -0.343 7.877 8.210 0.062 0.028 0.415 39 K N 1.108 121.648 120.400 0.235 0.000 2.155 39 K HA -0.052 4.471 4.320 0.339 0.000 0.203 39 K C -0.215 176.548 176.600 0.272 0.000 1.052 39 K CA 4.214 60.651 56.287 0.249 0.000 0.948 39 K CB -2.019 30.549 32.500 0.113 0.000 0.728 39 K HN -0.300 7.870 8.250 0.163 0.177 0.448 40 P HA 0.008 4.482 4.420 0.090 0.000 0.239 40 P C -0.834 176.421 177.300 -0.075 0.000 1.184 40 P CA 1.279 64.437 63.100 0.097 0.000 0.760 40 P CB -0.446 31.286 31.700 0.053 0.000 0.884 41 F N -3.749 116.270 119.950 0.116 0.000 2.373 41 F HA -0.009 4.537 4.527 0.032 0.000 0.253 41 F C 1.141 176.963 175.800 0.037 0.000 0.954 41 F CA 2.129 60.175 58.000 0.076 0.000 1.136 41 F CB 0.614 39.679 39.000 0.108 0.000 1.342 41 F HN -0.775 7.692 8.300 0.481 0.121 0.701 42 F N 0.919 121.004 119.950 0.224 0.000 2.045 42 F HA -0.590 3.894 4.527 -0.073 0.000 0.297 42 F C 1.029 176.714 175.800 -0.192 0.000 1.114 42 F CA 4.010 62.026 58.000 0.026 0.000 1.207 42 F CB 0.138 39.277 39.000 0.232 0.000 0.964 42 F HN -0.565 8.108 8.300 0.622 0.000 0.486 43 H N -2.559 116.409 119.070 -0.171 0.000 2.457 43 H HA -0.218 3.984 4.556 -0.590 0.000 0.294 43 H C 2.682 177.814 175.328 -0.327 0.000 1.064 43 H CA 2.541 58.400 56.048 -0.314 0.000 1.330 43 H CB 0.007 29.762 29.762 -0.012 0.000 1.395 43 H HN -0.608 7.919 8.280 0.413 0.000 0.541 44 S N 0.606 116.111 115.700 -0.325 0.000 2.368 44 S HA -0.233 4.000 4.470 -0.395 0.000 0.224 44 S C 1.736 176.101 174.600 -0.393 0.000 1.029 44 S CA 2.804 60.796 58.200 -0.347 0.000 0.988 44 S CB -0.531 62.528 63.200 -0.234 0.000 0.838 44 S HN -0.734 7.389 8.310 -0.085 0.136 0.462 45 L N -0.184 120.776 121.223 -0.438 0.000 2.351 45 L HA -0.422 3.871 4.340 -0.078 0.000 0.220 45 L C 1.542 178.240 176.870 -0.287 0.000 1.127 45 L CA 2.517 57.162 54.840 -0.326 0.000 0.786 45 L CB -1.057 40.703 42.059 -0.498 0.000 0.914 45 L HN 0.479 8.446 8.230 -0.438 0.000 0.443 46 S N -0.561 114.832 115.700 -0.511 0.000 2.400 46 S HA -0.351 4.249 4.470 0.218 0.000 0.232 46 S C 1.509 176.079 174.600 -0.051 0.000 1.025 46 S CA 3.345 61.449 58.200 -0.159 0.000 0.993 46 S CB -0.625 62.375 63.200 -0.333 0.000 0.808 46 S HN -0.368 7.310 8.310 -0.729 0.195 0.478 47 E N -1.773 118.344 120.200 -0.138 0.000 2.415 47 E HA -0.014 4.298 4.350 -0.062 0.000 0.197 47 E C 1.349 177.892 176.600 -0.095 0.000 1.007 47 E CA 0.942 57.285 56.400 -0.096 0.000 0.890 47 E CB 0.096 29.725 29.700 -0.118 0.000 0.891 47 E HN -0.077 8.030 8.360 -0.229 0.116 0.496 48 K N -0.663 119.671 120.400 -0.110 0.000 2.323 48 K HA -0.070 4.110 4.320 -0.234 0.000 0.197 48 K C 0.736 177.097 176.600 -0.398 0.000 1.043 48 K CA 1.211 57.357 56.287 -0.235 0.000 0.997 48 K CB 1.245 33.611 32.500 -0.224 0.000 0.807 48 K HN -0.756 7.316 8.250 -0.096 0.120 0.497 49 Y N 0.111 120.460 120.300 0.082 0.000 2.511 49 Y HA 0.188 4.783 4.550 0.076 0.000 0.356 49 Y C -0.324 175.645 175.900 0.115 0.000 1.002 49 Y CA -2.087 56.090 58.100 0.129 0.000 1.127 49 Y CB 0.505 39.114 38.460 0.249 0.000 1.137 49 Y HN 0.144 8.403 8.280 0.173 0.125 0.652 50 S N 0.486 116.266 115.700 0.133 0.000 2.595 50 S HA -0.215 4.315 4.470 0.100 0.000 0.235 50 S C 0.835 175.471 174.600 0.060 0.000 0.974 50 S CA 1.995 60.245 58.200 0.083 0.000 0.942 50 S CB 0.293 63.510 63.200 0.028 0.000 0.766 50 S HN -0.106 8.234 8.310 0.050 0.000 0.536 51 N N -0.912 117.844 118.700 0.093 0.000 2.336 51 N HA 0.134 4.887 4.740 0.022 0.000 0.189 51 N C -1.413 174.091 175.510 -0.009 0.000 1.113 51 N CA 0.268 53.348 53.050 0.051 0.000 0.858 51 N CB 0.520 39.060 38.487 0.087 0.000 0.970 51 N HN -0.237 8.142 8.380 0.165 0.100 0.471 52 V N -2.011 117.862 119.914 -0.068 0.000 2.815 52 V HA 0.076 4.054 4.120 -0.238 0.000 0.314 52 V C -1.118 174.636 176.094 -0.568 0.000 1.064 52 V CA -1.774 60.328 62.300 -0.330 0.000 0.952 52 V CB 3.090 34.630 31.823 -0.471 0.000 1.020 52 V HN -0.421 7.607 8.190 0.025 0.177 0.439 53 I N 2.928 123.163 120.570 -0.559 0.000 2.336 53 I HA 0.128 4.107 4.170 -0.319 0.000 0.292 53 I C -1.348 174.398 176.117 -0.617 0.000 0.991 53 I CA -2.559 58.479 61.300 -0.436 0.000 1.227 53 I CB -0.313 37.567 38.000 -0.199 0.000 1.366 53 I HN -0.001 7.947 8.210 -0.436 0.000 0.466 54 F N 5.461 125.391 119.950 -0.032 0.000 2.482 54 F HA 0.623 5.375 4.527 0.090 -0.171 0.331 54 F C -0.667 175.208 175.800 0.124 0.000 1.115 54 F CA -1.526 56.466 58.000 -0.012 0.000 0.955 54 F CB 2.208 40.979 39.000 -0.381 0.000 1.136 54 F HN -0.030 8.221 8.300 -0.082 0.000 0.452 55 L N 1.020 122.514 121.223 0.451 0.000 2.298 55 L HA 0.795 5.398 4.340 0.189 -0.150 0.268 55 L C -0.884 176.156 176.870 0.282 0.000 1.010 55 L CA -1.764 53.230 54.840 0.257 0.000 0.812 55 L CB 3.767 45.896 42.059 0.118 0.000 1.331 55 L HN 0.689 9.274 8.230 0.592 0.000 0.450 56 E N -1.080 119.170 120.200 0.083 0.000 2.331 56 E HA 0.406 4.819 4.350 -0.108 -0.127 0.275 56 E C -2.226 174.258 176.600 -0.193 0.000 0.895 56 E CA -0.959 55.421 56.400 -0.033 0.000 0.753 56 E CB 4.276 34.021 29.700 0.075 0.000 1.216 56 E HN -0.119 8.269 8.360 0.047 0.000 0.434 57 V N 2.820 122.526 119.914 -0.347 0.000 2.808 57 V HA 0.341 4.318 4.120 -0.239 0.000 0.308 57 V C -1.919 174.044 176.094 -0.219 0.000 1.099 57 V CA -1.968 60.104 62.300 -0.380 0.000 0.920 57 V CB 3.243 34.530 31.823 -0.893 0.000 1.014 57 V HN 0.008 7.976 8.190 -0.369 0.000 0.425 58 D N 5.249 125.588 120.400 -0.101 0.000 2.428 58 D HA 0.241 5.020 4.640 -0.021 -0.152 0.221 58 D C 1.003 177.326 176.300 0.038 0.000 1.123 58 D CA -1.766 52.225 54.000 -0.015 0.000 0.869 58 D CB 0.842 41.651 40.800 0.016 0.000 1.032 58 D HN 0.266 8.581 8.370 -0.092 0.000 0.506 59 V N 1.715 121.675 119.914 0.077 0.000 2.982 59 V HA -0.281 3.926 4.120 0.145 0.000 0.265 59 V C 0.054 176.219 176.094 0.118 0.000 1.122 59 V CA 1.888 64.263 62.300 0.125 0.000 1.143 59 V CB -0.437 31.466 31.823 0.134 0.000 0.726 59 V HN 0.355 8.576 8.190 0.052 0.000 0.507 60 D N -0.958 119.525 120.400 0.138 0.000 2.431 60 D HA 0.017 4.718 4.640 0.101 0.000 0.235 60 D C 0.706 177.045 176.300 0.066 0.000 0.980 60 D CA 2.875 56.949 54.000 0.123 0.000 0.912 60 D CB 1.125 42.043 40.800 0.196 0.000 1.056 60 D HN -0.600 7.976 8.370 0.143 -0.119 0.494 61 D N -0.008 120.429 120.400 0.063 0.000 2.354 61 D HA -0.009 4.646 4.640 0.024 0.000 0.209 61 D C 0.174 176.487 176.300 0.022 0.000 1.015 61 D CA 0.526 54.546 54.000 0.034 0.000 0.867 61 D CB 1.155 41.976 40.800 0.035 0.000 0.933 61 D HN 0.026 8.833 8.370 0.081 -0.389 0.520 62 A N 0.206 123.041 122.820 0.024 0.000 2.956 62 A HA 0.551 4.996 4.320 0.005 -0.121 0.294 62 A C -0.881 176.714 177.584 0.019 0.000 0.993 62 A CA -1.535 50.508 52.037 0.010 0.000 1.032 62 A CB -0.127 18.868 19.000 -0.009 0.000 1.129 62 A HN -0.026 8.100 8.150 0.038 0.047 0.505 63 Q N -1.486 118.327 119.800 0.021 0.000 2.368 63 Q HA -0.392 3.969 4.340 0.035 0.000 0.210 63 Q C 0.431 176.431 176.000 0.001 0.000 0.982 63 Q CA 2.470 58.285 55.803 0.020 0.000 0.884 63 Q CB -0.626 28.119 28.738 0.013 0.000 0.933 63 Q HN 0.257 8.539 8.270 0.020 0.000 0.460 64 D N -1.070 119.325 120.400 -0.008 0.000 2.144 64 D HA -0.228 4.398 4.640 -0.024 0.000 0.200 64 D C 1.605 177.870 176.300 -0.059 0.000 0.978 64 D CA 2.440 56.424 54.000 -0.027 0.000 0.833 64 D CB -1.010 39.778 40.800 -0.021 0.000 0.961 64 D HN 0.064 8.364 8.370 -0.003 0.068 0.470 65 V N 0.980 120.857 119.914 -0.063 0.000 2.346 65 V HA -0.301 3.648 4.120 -0.286 0.000 0.244 65 V C 1.961 178.045 176.094 -0.017 0.000 1.037 65 V CA 2.894 65.112 62.300 -0.137 0.000 1.029 65 V CB -0.829 30.912 31.823 -0.136 0.000 0.663 65 V HN -0.236 7.839 8.190 -0.033 0.095 0.454 66 A N -0.740 122.132 122.820 0.086 0.000 1.972 66 A HA -0.283 4.024 4.320 -0.021 0.000 0.219 66 A C 2.484 180.035 177.584 -0.054 0.000 1.169 66 A CA 3.352 55.411 52.037 0.037 0.000 0.635 66 A CB -0.949 18.099 19.000 0.081 0.000 0.810 66 A HN -0.340 7.861 8.150 0.086 0.000 0.446 67 S N -1.076 114.601 115.700 -0.037 0.000 2.348 67 S HA -0.288 4.159 4.470 -0.039 0.000 0.221 67 S C 2.623 177.188 174.600 -0.059 0.000 1.033 67 S CA 3.467 61.642 58.200 -0.043 0.000 1.010 67 S CB -0.557 62.625 63.200 -0.029 0.000 0.891 67 S HN 0.244 8.408 8.310 -0.021 0.133 0.442 68 E N 2.141 122.296 120.200 -0.074 0.000 2.106 68 E HA -0.183 4.140 4.350 -0.046 0.000 0.192 68 E C 1.146 177.700 176.600 -0.078 0.000 0.984 68 E CA 2.286 58.642 56.400 -0.073 0.000 0.806 68 E CB 0.079 29.717 29.700 -0.102 0.000 0.750 68 E HN -0.612 7.699 8.360 -0.082 0.000 0.458 69 A N -3.949 118.797 122.820 -0.123 0.000 2.251 69 A HA 0.011 4.288 4.320 -0.071 0.000 0.209 69 A C -1.021 176.464 177.584 -0.165 0.000 1.187 69 A CA -0.121 51.826 52.037 -0.149 0.000 0.823 69 A CB 0.344 19.164 19.000 -0.299 0.000 0.846 69 A HN -0.465 7.516 8.150 -0.137 0.086 0.486 70 E N -4.661 115.464 120.200 -0.125 0.000 2.228 70 E HA -0.426 3.886 4.350 -0.080 -0.010 0.213 70 E C -1.302 175.212 176.600 -0.142 0.000 1.282 70 E CA 0.515 56.853 56.400 -0.102 0.000 0.707 70 E CB -2.565 27.093 29.700 -0.069 0.000 1.150 70 E HN -0.292 7.791 8.360 -0.105 0.214 0.362 71 V N -1.394 118.402 119.914 -0.197 0.000 2.614 71 V HA -0.169 3.802 4.120 -0.248 0.000 0.291 71 V C 0.153 176.175 176.094 -0.120 0.000 1.049 71 V CA 1.114 63.275 62.300 -0.232 0.000 1.038 71 V CB 0.341 31.949 31.823 -0.359 0.000 0.980 71 V HN -0.494 7.580 8.190 -0.193 0.000 0.481 72 K N 4.368 124.710 120.400 -0.098 0.000 2.520 72 K HA 0.161 4.460 4.320 -0.035 0.000 0.206 72 K C -1.128 175.449 176.600 -0.039 0.000 1.122 72 K CA -0.511 55.746 56.287 -0.050 0.000 1.045 72 K CB 0.602 33.079 32.500 -0.039 0.000 0.932 72 K HN 0.353 8.533 8.250 -0.116 0.000 0.571 73 A N 1.651 124.435 122.820 -0.060 0.000 2.456 73 A HA 0.353 4.654 4.320 -0.031 0.000 0.288 73 A C -2.485 175.054 177.584 -0.076 0.000 1.042 73 A CA 0.214 52.223 52.037 -0.048 0.000 0.738 73 A CB 1.751 20.732 19.000 -0.031 0.000 1.266 73 A HN -0.234 7.861 8.150 -0.092 0.000 0.407 74 T N -0.647 113.860 114.554 -0.078 0.000 2.925 74 T HA 0.604 4.945 4.350 -0.147 -0.080 0.285 74 T C -1.280 173.345 174.700 -0.124 0.000 1.021 74 T CA -3.663 58.364 62.100 -0.122 0.000 1.042 74 T CB 0.615 69.409 68.868 -0.124 0.000 1.037 74 T HN -0.042 8.162 8.240 -0.060 0.000 0.481 75 P HA 0.233 4.702 4.420 -0.300 -0.229 0.279 75 P C -1.265 175.789 177.300 -0.410 0.000 1.239 75 P CA -0.901 61.991 63.100 -0.345 0.000 0.789 75 P CB 0.999 32.409 31.700 -0.483 0.000 0.933 76 T N 4.155 118.453 114.554 -0.426 0.000 2.788 76 T HA 0.298 4.491 4.350 -0.263 0.000 0.296 76 T C -0.795 173.631 174.700 -0.457 0.000 1.009 76 T CA -0.784 61.105 62.100 -0.353 0.000 0.949 76 T CB 1.000 69.684 68.868 -0.307 0.000 0.946 76 T HN -0.170 7.874 8.240 -0.328 0.000 0.453 77 F N 8.178 127.948 119.950 -0.299 0.000 2.421 77 F HA 0.533 5.135 4.527 -0.286 -0.247 0.358 77 F C -0.422 175.260 175.800 -0.197 0.000 1.115 77 F CA -0.729 57.035 58.000 -0.392 0.000 1.160 77 F CB 0.507 39.010 39.000 -0.828 0.000 1.123 77 F HN 0.339 8.366 8.300 -0.296 0.095 0.508 78 Q N 1.732 121.571 119.800 0.065 0.000 2.337 78 Q HA 0.412 4.854 4.340 0.171 0.000 0.266 78 Q C -1.202 174.776 176.000 -0.036 0.000 1.023 78 Q CA -1.272 54.610 55.803 0.132 0.000 0.829 78 Q CB 3.516 32.455 28.738 0.336 0.000 1.306 78 Q HN 0.175 8.499 8.270 0.091 0.000 0.449 79 F N 1.655 121.522 119.950 -0.139 0.000 2.426 79 F HA 0.742 5.543 4.527 0.114 -0.206 0.348 79 F C -0.875 174.731 175.800 -0.324 0.000 1.124 79 F CA -1.410 56.547 58.000 -0.071 0.000 1.008 79 F CB 1.822 40.807 39.000 -0.026 0.000 1.139 79 F HN 0.438 8.906 8.300 0.279 0.000 0.452 80 F N 2.579 122.639 119.950 0.182 0.000 2.579 80 F HA 0.792 5.575 4.527 0.143 -0.171 0.324 80 F C -1.587 174.255 175.800 0.071 0.000 1.058 80 F CA -1.590 56.481 58.000 0.120 0.000 0.944 80 F CB 5.078 44.119 39.000 0.069 0.000 1.245 80 F HN 0.888 9.267 8.300 0.314 0.110 0.477 81 K N -1.798 118.750 120.400 0.247 0.000 2.588 81 K HA 0.340 4.723 4.320 0.104 0.000 0.250 81 K C -0.336 176.324 176.600 0.100 0.000 0.972 81 K CA -0.323 56.042 56.287 0.129 0.000 0.821 81 K CB 3.135 35.692 32.500 0.095 0.000 1.249 81 K HN 0.890 9.201 8.250 0.293 0.114 0.442 82 K N 5.564 125.997 120.400 0.055 0.000 3.016 82 K HA -0.347 3.979 4.320 0.009 0.000 0.262 82 K C -0.137 176.487 176.600 0.041 0.000 1.043 82 K CA 1.330 57.636 56.287 0.032 0.000 0.761 82 K CB -1.542 30.978 32.500 0.034 0.000 1.230 82 K HN 1.149 9.422 8.250 0.039 0.000 0.485 83 G N -6.071 102.756 108.800 0.046 0.000 2.179 83 G HA2 -0.430 3.494 3.960 -0.061 0.000 0.260 83 G HA3 -0.430 3.533 3.960 0.005 0.000 0.260 83 G C -0.720 174.284 174.900 0.175 0.000 0.977 83 G CA -0.052 45.069 45.100 0.035 0.000 0.641 83 G HN 0.231 8.527 8.290 0.047 0.021 0.533 84 Q N -0.229 119.706 119.800 0.225 0.000 2.345 84 Q HA 0.193 4.685 4.340 0.254 0.000 0.268 84 Q C -1.247 174.917 176.000 0.273 0.000 1.054 84 Q CA -1.537 54.409 55.803 0.238 0.000 0.835 84 Q CB 2.884 31.698 28.738 0.127 0.000 1.339 84 Q HN -0.016 8.157 8.270 0.182 0.206 0.447 85 K N 4.141 124.640 120.400 0.165 0.000 2.144 85 K HA 0.153 4.356 4.320 -0.472 -0.167 0.270 85 K C -0.121 176.434 176.600 -0.076 0.000 1.005 85 K CA 0.265 56.456 56.287 -0.160 0.000 0.932 85 K CB 0.643 33.022 32.500 -0.202 0.000 1.021 85 K HN 0.389 8.753 8.250 0.190 0.000 0.462 86 V N 0.304 120.160 119.914 -0.097 0.000 3.408 86 V HA 0.523 4.628 4.120 -0.026 0.000 0.263 86 V C -0.508 175.553 176.094 -0.057 0.000 1.503 86 V CA -1.002 61.276 62.300 -0.036 0.000 1.046 86 V CB 2.100 33.924 31.823 0.003 0.000 0.851 86 V HN 0.361 8.450 8.190 -0.168 0.000 0.435 87 G N 0.114 108.881 108.800 -0.056 0.000 2.495 87 G HA2 0.164 4.093 3.960 -0.052 0.000 0.294 87 G HA3 0.164 4.024 3.960 -0.167 0.000 0.294 87 G C -3.265 171.672 174.900 0.062 0.000 1.397 87 G CA 0.373 45.434 45.100 -0.065 0.000 0.790 87 G HN -0.864 7.395 8.290 -0.053 0.000 0.486 88 E N -3.126 117.138 120.200 0.107 0.000 2.389 88 E HA 0.703 5.472 4.350 0.449 -0.150 0.281 88 E C -2.122 174.650 176.600 0.287 0.000 1.072 88 E CA -0.467 56.072 56.400 0.232 0.000 0.845 88 E CB 3.597 33.349 29.700 0.088 0.000 1.239 88 E HN -0.019 8.375 8.360 0.058 0.000 0.434 89 F N -2.638 117.468 119.950 0.260 0.000 2.652 89 F HA 0.386 4.977 4.527 0.108 0.000 0.320 89 F C -2.424 173.537 175.800 0.268 0.000 1.115 89 F CA -0.406 57.708 58.000 0.190 0.000 1.053 89 F CB 2.072 41.154 39.000 0.136 0.000 1.297 89 F HN 0.575 8.778 8.300 0.018 0.108 0.471 90 S N 2.849 118.747 115.700 0.329 0.000 2.677 90 S HA 0.809 5.468 4.470 0.125 -0.114 0.290 90 S C -0.167 174.646 174.600 0.356 0.000 1.124 90 S CA -1.123 57.207 58.200 0.217 0.000 1.017 90 S CB 2.628 65.860 63.200 0.053 0.000 1.215 90 S HN -0.019 8.469 8.310 0.298 0.000 0.524 91 G N -1.217 107.711 108.800 0.213 0.000 3.019 91 G HA2 -0.203 3.824 3.960 0.111 0.000 0.686 91 G HA3 -0.203 3.868 3.960 0.186 0.000 0.686 91 G C -0.930 174.121 174.900 0.251 0.000 1.056 91 G CA -0.359 44.855 45.100 0.189 0.000 0.774 91 G HN -0.414 7.945 8.290 0.114 0.000 0.583 92 A N 3.408 126.320 122.820 0.154 0.000 2.526 92 A HA -0.252 4.202 4.320 0.223 0.000 0.287 92 A C -0.888 176.770 177.584 0.124 0.000 1.232 92 A CA 0.522 52.648 52.037 0.149 0.000 0.900 92 A CB -1.079 17.954 19.000 0.056 0.000 1.077 92 A HN 0.292 8.500 8.150 0.097 0.000 0.535 93 N N 6.137 124.957 118.700 0.199 0.000 2.725 93 N HA 0.124 4.855 4.740 -0.014 0.000 0.248 93 N C 0.045 175.568 175.510 0.021 0.000 1.402 93 N CA -0.210 52.878 53.050 0.063 0.000 0.766 93 N CB 1.306 39.802 38.487 0.015 0.000 1.223 93 N HN -0.286 8.314 8.380 0.367 0.000 0.515 94 K N 3.438 123.787 120.400 -0.086 0.000 2.148 94 K HA -0.311 3.976 4.320 -0.056 0.000 0.204 94 K C 0.833 177.405 176.600 -0.046 0.000 1.050 94 K CA 2.746 58.962 56.287 -0.118 0.000 0.942 94 K CB -0.519 31.707 32.500 -0.458 0.000 0.724 94 K HN 0.368 8.530 8.250 -0.147 0.000 0.446 95 E N -0.332 119.824 120.200 -0.073 0.000 2.204 95 E HA -0.291 4.087 4.350 0.047 0.000 0.194 95 E C 2.175 178.757 176.600 -0.030 0.000 0.989 95 E CA 2.728 59.120 56.400 -0.014 0.000 0.824 95 E CB -0.621 29.060 29.700 -0.032 0.000 0.756 95 E HN 0.224 8.495 8.360 -0.123 0.015 0.477 96 K N -0.115 120.229 120.400 -0.093 0.000 2.148 96 K HA -0.210 4.002 4.320 -0.179 0.000 0.204 96 K C 1.839 178.419 176.600 -0.034 0.000 1.050 96 K CA 2.930 59.100 56.287 -0.194 0.000 0.942 96 K CB -0.186 31.982 32.500 -0.553 0.000 0.724 96 K HN -0.157 8.092 8.250 -0.099 -0.059 0.446 97 L N -2.609 118.677 121.223 0.104 0.000 2.081 97 L HA -0.425 4.187 4.340 0.453 0.000 0.212 97 L C 1.777 178.742 176.870 0.159 0.000 1.080 97 L CA 3.065 58.038 54.840 0.221 0.000 0.754 97 L CB -0.530 41.586 42.059 0.094 0.000 0.893 97 L HN -0.567 7.584 8.230 0.053 0.110 0.433 98 E N -0.598 119.660 120.200 0.096 0.000 2.015 98 E HA -0.394 3.980 4.350 0.039 0.000 0.191 98 E C 1.726 178.343 176.600 0.027 0.000 0.991 98 E CA 3.176 59.620 56.400 0.073 0.000 0.802 98 E CB -0.219 29.553 29.700 0.120 0.000 0.759 98 E HN -0.691 7.705 8.360 0.085 0.015 0.447 99 A N -1.390 121.432 122.820 0.004 0.000 1.908 99 A HA -0.266 4.045 4.320 -0.015 0.000 0.218 99 A C 2.581 180.134 177.584 -0.052 0.000 1.181 99 A CA 3.295 55.313 52.037 -0.032 0.000 0.627 99 A CB -0.723 18.234 19.000 -0.071 0.000 0.818 99 A HN -0.554 7.596 8.150 -0.000 0.000 0.445 100 T N 0.835 115.360 114.554 -0.048 0.000 2.737 100 T HA -0.298 3.948 4.350 -0.173 0.000 0.265 100 T C 1.929 176.605 174.700 -0.039 0.000 1.038 100 T CA 4.723 66.761 62.100 -0.104 0.000 1.144 100 T CB -0.249 68.568 68.868 -0.085 0.000 0.866 100 T HN 0.151 8.268 8.240 -0.024 0.108 0.434 101 I N 1.921 122.544 120.570 0.087 0.000 2.142 101 I HA -0.582 3.691 4.170 0.171 0.000 0.240 101 I C 1.582 177.673 176.117 -0.042 0.000 1.078 101 I CA 4.140 65.475 61.300 0.058 0.000 1.343 101 I CB -0.097 37.862 38.000 -0.068 0.000 1.046 101 I HN 0.087 8.264 8.210 0.126 0.108 0.405 102 N N -2.309 116.357 118.700 -0.057 0.000 2.519 102 N HA -0.243 4.486 4.740 -0.018 0.000 0.186 102 N C 0.862 176.361 175.510 -0.019 0.000 1.062 102 N CA 2.389 55.426 53.050 -0.022 0.000 0.910 102 N CB -0.018 38.477 38.487 0.014 0.000 0.958 102 N HN -0.198 8.149 8.380 -0.055 0.000 0.445 103 E N -0.591 119.585 120.200 -0.038 0.000 2.014 103 E HA -0.119 4.207 4.350 -0.039 0.000 0.190 103 E C 0.907 177.483 176.600 -0.040 0.000 0.980 103 E CA 2.085 58.454 56.400 -0.051 0.000 0.807 103 E CB 0.511 30.156 29.700 -0.091 0.000 0.770 103 E HN -0.670 7.453 8.360 -0.045 0.210 0.451 104 L N -0.246 120.951 121.223 -0.043 0.000 2.688 104 L HA 0.115 4.444 4.340 -0.019 0.000 0.234 104 L C 0.138 177.013 176.870 0.009 0.000 1.192 104 L CA -0.533 54.297 54.840 -0.017 0.000 0.984 104 L CB -0.335 41.714 42.059 -0.017 0.000 1.232 104 L HN -0.640 7.553 8.230 -0.060 0.000 0.465 105 V N 0.000 119.916 119.914 0.003 0.000 2.409 105 V HA 0.000 4.123 4.120 0.005 0.000 0.244 105 V CA 0.000 62.303 62.300 0.006 0.000 1.235 105 V CB 0.000 31.826 31.823 0.005 0.000 1.184 105 V HN 0.000 8.095 8.190 -0.007 0.091 0.556