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 2i8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDGEALFKSK PCAACHSVDT KMVGPALKEV AAKNAGVEGA ADTLALAIKN DATA SEQUENCE GSQGVWGPIP MPPNPVTEEE AKILAEWVLS LK 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 Q HA 0.000 4.304 4.340 -0.060 0.000 0.214 1 Q C 0.000 175.945 176.000 -0.092 0.000 1.003 1 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 1 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 2 D N -1.184 119.147 120.400 -0.115 0.000 2.378 2 D HA -0.106 4.459 4.640 -0.126 0.000 0.238 2 D C 1.098 177.198 176.300 -0.333 0.000 1.180 2 D CA 0.123 54.019 54.000 -0.173 0.000 0.895 2 D CB 0.826 41.534 40.800 -0.153 0.000 1.192 2 D HN -0.269 8.043 8.370 -0.097 0.000 0.438 3 G N -0.825 107.660 108.800 -0.525 0.000 2.450 3 G HA2 -0.402 3.256 3.960 -0.503 0.000 0.220 3 G HA3 -0.402 2.842 3.960 -1.193 0.000 0.220 3 G C 1.298 175.256 174.900 -1.570 0.000 1.130 3 G CA 2.065 46.579 45.100 -0.977 0.000 0.760 3 G HN 0.687 8.745 8.290 -0.385 0.000 0.557 4 E N 1.442 120.807 120.200 -1.393 0.000 2.072 4 E HA -0.207 3.534 4.350 -1.016 0.000 0.191 4 E C 1.958 178.344 176.600 -0.357 0.000 0.985 4 E CA 2.676 58.605 56.400 -0.784 0.000 0.801 4 E CB -0.180 29.357 29.700 -0.271 0.000 0.750 4 E HN -0.422 7.329 8.360 -1.107 -0.055 0.452 5 A N -0.656 121.995 122.820 -0.281 0.000 1.930 5 A HA -0.164 4.095 4.320 -0.101 0.000 0.215 5 A C 1.968 179.473 177.584 -0.132 0.000 1.176 5 A CA 2.739 54.687 52.037 -0.148 0.000 0.632 5 A CB -0.257 18.673 19.000 -0.117 0.000 0.819 5 A HN -0.234 7.999 8.150 -0.328 -0.280 0.445 6 L N -1.277 119.842 121.223 -0.175 0.000 2.156 6 L HA -0.286 3.998 4.340 -0.093 0.000 0.208 6 L C 1.576 178.399 176.870 -0.078 0.000 1.095 6 L CA 3.088 57.858 54.840 -0.117 0.000 0.770 6 L CB -0.145 41.845 42.059 -0.116 0.000 0.914 6 L HN 0.381 8.459 8.230 -0.254 0.000 0.439 7 F N -0.988 118.812 119.950 -0.251 0.000 2.216 7 F HA -0.406 4.068 4.527 -0.090 0.000 0.300 7 F C 0.669 176.423 175.800 -0.076 0.000 1.085 7 F CA 3.927 61.839 58.000 -0.147 0.000 1.326 7 F CB 0.053 38.949 39.000 -0.173 0.000 1.027 7 F HN -0.397 7.822 8.300 -0.134 0.000 0.497 8 K N -4.196 116.204 120.400 -0.001 0.000 2.242 8 K HA -0.118 4.166 4.320 -0.060 0.000 0.200 8 K C 1.436 177.992 176.600 -0.074 0.000 1.050 8 K CA 2.024 58.290 56.287 -0.034 0.000 0.981 8 K CB 0.055 32.566 32.500 0.019 0.000 0.795 8 K HN -0.735 7.507 8.250 0.016 0.018 0.477 9 S N -0.792 114.865 115.700 -0.072 0.000 2.345 9 S HA -0.089 4.348 4.470 -0.055 0.000 0.219 9 S C 0.686 175.239 174.600 -0.078 0.000 1.031 9 S CA 2.372 60.532 58.200 -0.066 0.000 0.984 9 S CB 0.632 63.796 63.200 -0.059 0.000 0.874 9 S HN -0.279 7.990 8.310 -0.070 0.000 0.451 10 K N 1.168 121.512 120.400 -0.094 0.000 2.168 10 K HA 0.237 4.513 4.320 -0.073 0.000 0.258 10 K C -1.708 174.809 176.600 -0.137 0.000 1.010 10 K CA -2.142 54.088 56.287 -0.095 0.000 0.929 10 K CB -0.019 32.432 32.500 -0.081 0.000 0.998 10 K HN -0.398 7.687 8.250 -0.096 0.107 0.479 11 P HA 0.147 4.486 4.420 -0.135 0.000 0.230 11 P C -1.524 175.686 177.300 -0.151 0.000 1.791 11 P CA -0.171 62.857 63.100 -0.120 0.000 1.020 11 P CB -1.822 29.835 31.700 -0.071 0.000 1.977 12 C N -0.706 118.415 119.300 -0.298 0.000 2.464 12 C HA 0.113 4.525 4.460 -0.080 0.000 0.348 12 C C 1.148 175.821 174.990 -0.529 0.000 1.367 12 C CA 0.437 59.238 59.018 -0.362 0.000 2.012 12 C CB 1.138 28.557 27.740 -0.535 0.000 2.434 12 C HN -0.025 7.924 8.230 -0.375 0.057 0.536 13 A N 0.516 122.814 122.820 -0.871 0.000 2.125 13 A HA -0.187 4.049 4.320 -0.335 -0.118 0.219 13 A C 0.678 178.186 177.584 -0.126 0.000 1.156 13 A CA 2.453 54.211 52.037 -0.465 0.000 0.671 13 A CB -0.451 18.377 19.000 -0.287 0.000 0.794 13 A HN -0.482 7.121 8.150 -0.912 0.000 0.459 14 A N -3.830 118.910 122.820 -0.133 0.000 1.877 14 A HA -0.288 4.001 4.320 -0.052 0.000 0.216 14 A C 0.788 178.338 177.584 -0.056 0.000 1.186 14 A CA 2.594 54.589 52.037 -0.071 0.000 0.620 14 A CB -0.494 18.464 19.000 -0.071 0.000 0.822 14 A HN 0.113 8.107 8.150 -0.187 0.044 0.443 15 C N -3.819 115.434 119.300 -0.078 0.000 2.513 15 C HA 0.238 4.637 4.460 -0.101 0.000 0.292 15 C C 0.266 175.163 174.990 -0.155 0.000 1.359 15 C CA 0.769 59.706 59.018 -0.136 0.000 1.778 15 C CB 0.427 28.035 27.740 -0.220 0.000 2.180 15 C HN -0.218 7.965 8.230 -0.078 0.000 0.509 16 H N -0.717 118.367 119.070 0.023 0.000 2.607 16 H HA 0.221 4.821 4.556 0.073 0.000 0.367 16 H C -0.577 174.879 175.328 0.213 0.000 1.181 16 H CA 0.773 56.899 56.048 0.130 0.000 1.402 16 H CB 1.190 31.117 29.762 0.275 0.000 1.474 16 H HN -0.246 8.052 8.280 0.028 0.000 0.596 17 S N -2.155 113.738 115.700 0.323 0.000 2.745 17 S HA 0.275 4.909 4.470 0.274 0.000 0.306 17 S C 0.052 174.734 174.600 0.137 0.000 1.137 17 S CA -1.574 56.760 58.200 0.223 0.000 0.900 17 S CB 2.040 65.303 63.200 0.105 0.000 1.176 17 S HN 0.414 8.897 8.310 0.290 0.000 0.520 18 V N -0.956 118.995 119.914 0.061 0.000 2.825 18 V HA 0.087 4.115 4.120 -0.154 0.000 0.246 18 V C 0.426 176.479 176.094 -0.068 0.000 1.068 18 V CA 2.418 64.684 62.300 -0.056 0.000 1.088 18 V CB 0.472 32.276 31.823 -0.030 0.000 0.733 18 V HN 0.495 8.738 8.190 0.088 0.000 0.468 19 D N -2.974 117.411 120.400 -0.026 0.000 3.208 19 D HA 0.124 4.732 4.640 -0.053 0.000 0.281 19 D C 0.255 176.545 176.300 -0.015 0.000 1.328 19 D CA 0.621 54.602 54.000 -0.031 0.000 1.102 19 D CB 1.852 42.641 40.800 -0.018 0.000 1.267 19 D HN -0.212 8.160 8.370 0.003 0.000 0.405 20 T N 2.124 116.679 114.554 0.003 0.000 2.918 20 T HA 0.128 4.483 4.350 0.008 0.000 0.283 20 T C -0.773 173.936 174.700 0.015 0.000 1.001 20 T CA -0.360 61.746 62.100 0.010 0.000 1.041 20 T CB 1.101 69.977 68.868 0.014 0.000 1.028 20 T HN -0.394 7.851 8.240 0.008 0.000 0.511 21 K N 2.343 122.753 120.400 0.016 0.000 2.298 21 K HA -0.013 4.313 4.320 0.010 0.000 0.280 21 K C -0.192 176.414 176.600 0.011 0.000 1.032 21 K CA 0.473 56.769 56.287 0.014 0.000 0.958 21 K CB 0.359 32.874 32.500 0.026 0.000 0.978 21 K HN 0.238 8.499 8.250 0.020 0.000 0.472 22 M N 4.389 123.989 119.600 -0.000 0.000 2.544 22 M HA -0.037 4.445 4.480 0.003 0.000 0.251 22 M C 0.844 177.132 176.300 -0.020 0.000 1.189 22 M CA 2.895 58.191 55.300 -0.007 0.000 1.218 22 M CB 0.823 33.419 32.600 -0.008 0.000 1.259 22 M HN 0.618 8.903 8.290 -0.008 0.000 0.495 23 V N -6.590 113.295 119.914 -0.049 0.000 3.137 23 V HA 0.281 4.386 4.120 -0.023 0.000 0.236 23 V C 0.249 176.312 176.094 -0.050 0.000 1.260 23 V CA -0.377 61.894 62.300 -0.048 0.000 1.244 23 V CB 1.071 32.855 31.823 -0.065 0.000 1.016 23 V HN -0.255 7.890 8.190 -0.076 0.000 0.477 24 G N -0.342 108.391 108.800 -0.111 0.000 3.039 24 G HA2 0.518 4.478 3.960 -0.000 0.000 0.159 24 G HA3 0.518 4.381 3.960 -0.162 0.000 0.159 24 G C -2.956 171.910 174.900 -0.056 0.000 1.284 24 G CA -1.532 43.518 45.100 -0.084 0.000 0.996 24 G HN -0.342 7.843 8.290 -0.174 0.000 0.592 25 P HA 0.125 4.455 4.420 -0.149 0.000 0.277 25 P C -1.297 175.954 177.300 -0.082 0.000 1.240 25 P CA -0.553 62.400 63.100 -0.245 0.000 0.798 25 P CB 1.398 32.531 31.700 -0.946 0.000 0.979 26 A N 0.267 123.007 122.820 -0.133 0.000 2.256 26 A HA 0.191 4.555 4.320 0.073 0.000 0.318 26 A C 1.220 178.707 177.584 -0.161 0.000 1.103 26 A CA -1.331 50.676 52.037 -0.050 0.000 0.860 26 A CB 2.373 21.348 19.000 -0.042 0.000 1.182 26 A HN -0.272 7.763 8.150 -0.191 0.000 0.501 27 L N -1.073 120.049 121.223 -0.167 0.000 2.083 27 L HA -0.393 3.761 4.340 -0.311 0.000 0.209 27 L C 2.208 178.914 176.870 -0.272 0.000 1.083 27 L CA 3.542 58.203 54.840 -0.297 0.000 0.752 27 L CB -0.183 41.612 42.059 -0.440 0.000 0.899 27 L HN 0.330 8.494 8.230 -0.109 0.000 0.433 28 K N -0.860 119.420 120.400 -0.200 0.000 2.148 28 K HA -0.438 3.781 4.320 -0.169 0.000 0.204 28 K C 2.046 178.582 176.600 -0.107 0.000 1.050 28 K CA 3.569 59.767 56.287 -0.147 0.000 0.942 28 K CB -0.343 32.097 32.500 -0.099 0.000 0.724 28 K HN -0.670 7.478 8.250 -0.170 0.000 0.446 29 E N -1.696 118.429 120.200 -0.125 0.000 2.046 29 E HA -0.213 4.165 4.350 0.046 0.000 0.190 29 E C 2.555 179.102 176.600 -0.087 0.000 0.982 29 E CA 3.080 59.437 56.400 -0.072 0.000 0.800 29 E CB -0.547 29.067 29.700 -0.143 0.000 0.756 29 E HN -0.180 7.974 8.360 -0.153 0.114 0.449 30 V N -3.246 116.467 119.914 -0.336 0.000 2.515 30 V HA -0.272 3.856 4.120 0.013 0.000 0.250 30 V C 1.830 177.918 176.094 -0.010 0.000 1.058 30 V CA 3.639 65.829 62.300 -0.183 0.000 1.064 30 V CB -1.370 30.277 31.823 -0.294 0.000 0.675 30 V HN -0.288 7.658 8.190 -0.407 0.000 0.461 31 A N -0.457 122.309 122.820 -0.090 0.000 1.970 31 A HA -0.080 4.342 4.320 -0.077 -0.148 0.216 31 A C 1.161 178.731 177.584 -0.023 0.000 1.170 31 A CA 2.240 54.226 52.037 -0.086 0.000 0.645 31 A CB -0.390 18.508 19.000 -0.170 0.000 0.816 31 A HN -0.403 7.637 8.150 -0.148 0.021 0.447 32 A N -1.732 121.094 122.820 0.009 0.000 1.872 32 A HA -0.210 4.114 4.320 0.007 0.000 0.214 32 A C 1.496 179.124 177.584 0.074 0.000 1.187 32 A CA 2.495 54.553 52.037 0.035 0.000 0.614 32 A CB -0.591 18.437 19.000 0.046 0.000 0.826 32 A HN -0.505 7.556 8.150 -0.000 0.089 0.442 33 K N -2.903 117.592 120.400 0.157 0.000 2.031 33 K HA -0.184 4.182 4.320 0.077 0.000 0.205 33 K C 0.631 177.290 176.600 0.099 0.000 1.049 33 K CA 1.795 58.167 56.287 0.141 0.000 0.939 33 K CB 0.580 33.219 32.500 0.232 0.000 0.717 33 K HN -0.468 7.919 8.250 0.229 0.000 0.438 34 N N 0.427 119.202 118.700 0.125 0.000 2.707 34 N HA 0.097 4.869 4.740 0.054 0.000 0.235 34 N C -2.256 173.274 175.510 0.032 0.000 1.028 34 N CA -0.517 52.578 53.050 0.076 0.000 0.906 34 N CB 0.681 39.231 38.487 0.105 0.000 1.131 34 N HN -0.515 7.970 8.380 0.175 0.000 0.509 35 A N 2.170 124.998 122.820 0.013 0.000 3.095 35 A HA 0.276 4.642 4.320 -0.027 -0.063 0.301 35 A C 0.007 177.584 177.584 -0.012 0.000 1.432 35 A CA -1.196 50.834 52.037 -0.011 0.000 1.140 35 A CB -0.749 18.243 19.000 -0.013 0.000 1.174 35 A HN 0.171 8.331 8.150 0.018 0.000 0.546 36 G N 2.699 111.491 108.800 -0.012 0.000 2.422 36 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.290 36 G HA3 -0.259 3.694 3.960 -0.011 0.000 0.290 36 G C -1.527 173.374 174.900 0.002 0.000 1.059 36 G CA 0.353 45.449 45.100 -0.007 0.000 1.242 36 G HN -0.479 7.802 8.290 -0.014 0.000 0.520 37 V N -0.798 119.121 119.914 0.009 0.000 2.735 37 V HA 0.202 4.326 4.120 0.008 0.000 0.310 37 V C -0.839 175.264 176.094 0.015 0.000 1.061 37 V CA -1.494 60.812 62.300 0.011 0.000 0.913 37 V CB 1.560 33.391 31.823 0.013 0.000 1.005 37 V HN -0.396 7.801 8.190 0.013 0.000 0.428 38 E N 3.968 124.175 120.200 0.012 0.000 2.360 38 E HA -0.141 4.218 4.350 0.016 0.000 0.269 38 E C 0.993 177.603 176.600 0.016 0.000 1.022 38 E CA 0.955 57.364 56.400 0.014 0.000 0.887 38 E CB 0.100 29.806 29.700 0.011 0.000 0.990 38 E HN 0.396 8.761 8.360 0.010 0.000 0.426 39 G N 5.103 113.915 108.800 0.019 0.000 2.490 39 G HA2 -0.331 3.640 3.960 0.019 0.000 0.214 39 G HA3 -0.331 3.639 3.960 0.016 0.000 0.214 39 G C 0.205 175.122 174.900 0.029 0.000 1.151 39 G CA 0.461 45.573 45.100 0.020 0.000 0.684 39 G HN 0.622 8.924 8.290 0.020 0.000 0.518 40 A N 3.384 126.223 122.820 0.033 0.000 1.930 40 A HA -0.291 4.062 4.320 0.056 0.000 0.217 40 A C 0.980 178.596 177.584 0.053 0.000 1.175 40 A CA 2.544 54.611 52.037 0.050 0.000 0.627 40 A CB -0.342 18.690 19.000 0.054 0.000 0.815 40 A HN -0.222 7.867 8.150 0.028 0.077 0.443 41 A N -2.315 120.530 122.820 0.041 0.000 1.933 41 A HA -0.389 3.958 4.320 0.045 0.000 0.218 41 A C 1.400 179.009 177.584 0.041 0.000 1.175 41 A CA 3.215 55.276 52.037 0.041 0.000 0.628 41 A CB -0.815 18.205 19.000 0.034 0.000 0.814 41 A HN -0.323 7.848 8.150 0.035 0.000 0.444 42 D N -2.065 118.357 120.400 0.037 0.000 2.162 42 D HA -0.226 4.434 4.640 0.033 0.000 0.203 42 D C 2.174 178.499 176.300 0.040 0.000 0.967 42 D CA 4.170 58.190 54.000 0.034 0.000 0.840 42 D CB -0.146 40.671 40.800 0.027 0.000 0.972 42 D HN 0.065 8.455 8.370 0.034 0.000 0.482 43 T N 3.290 117.872 114.554 0.046 0.000 2.821 43 T HA -0.239 4.140 4.350 0.049 0.000 0.267 43 T C 1.956 176.700 174.700 0.073 0.000 1.046 43 T CA 4.671 66.805 62.100 0.056 0.000 1.139 43 T CB -0.066 68.838 68.868 0.059 0.000 0.871 43 T HN -0.203 8.064 8.240 0.045 0.000 0.454 44 L N 0.014 121.284 121.223 0.077 0.000 2.109 44 L HA -0.298 4.102 4.340 0.101 0.000 0.207 44 L C 1.936 178.844 176.870 0.063 0.000 1.086 44 L CA 3.105 57.994 54.840 0.081 0.000 0.760 44 L CB -0.676 41.428 42.059 0.074 0.000 0.910 44 L HN 0.259 8.531 8.230 0.071 0.000 0.437 45 A N -0.746 122.106 122.820 0.054 0.000 1.897 45 A HA -0.224 4.124 4.320 0.046 0.000 0.215 45 A C 1.997 179.606 177.584 0.042 0.000 1.181 45 A CA 2.842 54.906 52.037 0.045 0.000 0.620 45 A CB -0.469 18.554 19.000 0.039 0.000 0.821 45 A HN -0.408 7.773 8.150 0.052 0.000 0.443 46 L N -2.912 118.337 121.223 0.043 0.000 2.217 46 L HA -0.363 3.997 4.340 0.034 0.000 0.211 46 L C 1.963 178.861 176.870 0.047 0.000 1.107 46 L CA 2.454 57.318 54.840 0.040 0.000 0.783 46 L CB -0.236 41.845 42.059 0.036 0.000 0.919 46 L HN -0.018 8.239 8.230 0.045 0.000 0.442 47 A N -0.385 122.471 122.820 0.059 0.000 1.930 47 A HA -0.235 4.127 4.320 0.069 0.000 0.217 47 A C 1.294 178.919 177.584 0.067 0.000 1.175 47 A CA 2.967 55.048 52.037 0.072 0.000 0.627 47 A CB -0.435 18.624 19.000 0.098 0.000 0.815 47 A HN -0.246 7.918 8.150 0.062 0.024 0.443 48 I N -8.391 112.214 120.570 0.059 0.000 2.761 48 I HA -0.305 3.902 4.170 0.061 0.000 0.261 48 I C 1.288 177.429 176.117 0.040 0.000 1.198 48 I CA 2.277 63.609 61.300 0.052 0.000 1.482 48 I CB -0.278 37.750 38.000 0.046 0.000 1.100 48 I HN -0.793 7.452 8.210 0.058 0.000 0.445 49 K N -1.009 119.413 120.400 0.036 0.000 2.242 49 K HA -0.015 4.320 4.320 0.024 0.000 0.200 49 K C 1.115 177.732 176.600 0.027 0.000 1.050 49 K CA 2.103 58.407 56.287 0.028 0.000 0.981 49 K CB 0.511 33.026 32.500 0.025 0.000 0.795 49 K HN -0.694 7.550 8.250 0.040 0.030 0.477 50 N N -3.653 115.066 118.700 0.032 0.000 2.607 50 N HA 0.139 4.894 4.740 0.025 0.000 0.207 50 N C -0.727 174.804 175.510 0.035 0.000 1.040 50 N CA 1.213 54.281 53.050 0.030 0.000 0.947 50 N CB 2.963 41.468 38.487 0.030 0.000 1.293 50 N HN -0.313 8.090 8.380 0.037 0.000 0.446 51 G N -1.932 106.895 108.800 0.045 0.000 2.326 51 G HA2 -0.080 4.025 3.960 0.059 0.000 0.478 51 G HA3 -0.080 3.939 3.960 0.044 -0.032 0.478 51 G C -1.773 173.164 174.900 0.062 0.000 1.551 51 G CA -0.445 44.686 45.100 0.052 0.000 0.946 51 G HN -0.780 7.539 8.290 0.048 0.000 0.671 52 S N 1.847 117.594 115.700 0.078 0.000 2.509 52 S HA 0.231 4.751 4.470 0.082 0.000 0.297 52 S C -0.653 173.994 174.600 0.078 0.000 1.118 52 S CA -0.489 57.766 58.200 0.093 0.000 1.074 52 S CB 1.733 65.018 63.200 0.142 0.000 1.038 52 S HN -0.009 8.350 8.310 0.082 0.000 0.498 53 Q N 4.200 124.039 119.800 0.065 0.000 2.397 53 Q HA 0.087 4.458 4.340 0.052 0.000 0.260 53 Q C -0.223 175.803 176.000 0.043 0.000 1.002 53 Q CA 0.010 55.843 55.803 0.050 0.000 0.716 53 Q CB 0.956 29.714 28.738 0.035 0.000 1.258 53 Q HN 0.537 8.845 8.270 0.063 0.000 0.477 54 G N 4.086 112.916 108.800 0.050 0.000 2.502 54 G HA2 -0.326 3.658 3.960 0.039 0.000 0.273 54 G HA3 -0.326 3.645 3.960 0.018 0.000 0.273 54 G C -0.953 173.955 174.900 0.014 0.000 1.021 54 G CA 0.334 45.453 45.100 0.032 0.000 1.333 54 G HN 0.564 8.891 8.290 0.062 0.000 0.508 55 V N -4.617 115.315 119.914 0.029 0.000 3.155 55 V HA 0.126 4.166 4.120 -0.134 0.000 0.225 55 V C 0.133 176.087 176.094 -0.235 0.000 1.462 55 V CA 0.329 62.579 62.300 -0.084 0.000 1.270 55 V CB 0.608 32.428 31.823 -0.005 0.000 1.112 55 V HN -0.163 8.078 8.190 0.084 0.000 0.479 56 W N 0.069 121.385 121.300 0.027 0.000 3.412 56 W HA 0.267 4.942 4.660 0.024 0.000 0.236 56 W C 0.277 176.808 176.519 0.020 0.000 1.030 56 W CA 0.579 57.941 57.345 0.028 0.000 1.850 56 W CB 1.281 30.768 29.460 0.045 0.000 0.979 56 W HN -0.425 7.927 8.180 0.287 0.000 0.716 57 G N -3.490 105.460 108.800 0.250 0.000 3.022 57 G HA2 0.415 4.443 3.960 0.114 0.000 0.284 57 G HA3 0.415 4.453 3.960 0.131 0.000 0.284 57 G C -2.117 172.836 174.900 0.089 0.000 1.375 57 G CA -0.480 44.702 45.100 0.138 0.000 0.902 57 G HN -0.455 8.003 8.290 0.280 0.000 0.538 58 P HA 0.110 4.553 4.420 0.038 0.000 0.227 58 P C -0.786 176.536 177.300 0.036 0.000 1.161 58 P CA 0.712 63.836 63.100 0.040 0.000 0.788 58 P CB 0.433 32.151 31.700 0.029 0.000 0.822 59 I N 1.767 122.358 120.570 0.036 0.000 2.471 59 I HA 0.197 4.378 4.170 0.017 0.000 0.286 59 I C -1.139 174.999 176.117 0.035 0.000 1.079 59 I CA -3.080 58.233 61.300 0.022 0.000 1.398 59 I CB -1.108 36.893 38.000 0.002 0.000 1.403 59 I HN -0.105 8.130 8.210 0.040 0.000 0.530 60 P HA 0.234 4.689 4.420 0.058 0.000 0.281 60 P C -1.861 175.460 177.300 0.036 0.000 1.264 60 P CA -1.261 61.864 63.100 0.041 0.000 0.824 60 P CB 1.389 33.109 31.700 0.033 0.000 1.092 61 M N 0.503 120.133 119.600 0.051 0.000 2.321 61 M HA 0.596 5.095 4.480 0.032 0.000 0.315 61 M C -2.447 173.879 176.300 0.045 0.000 1.052 61 M CA -3.083 52.247 55.300 0.050 0.000 0.936 61 M CB 2.356 35.007 32.600 0.085 0.000 1.639 61 M HN -0.009 8.318 8.290 0.062 0.000 0.433 62 P HA 0.411 4.847 4.420 0.026 0.000 0.277 62 P C -2.327 174.992 177.300 0.031 0.000 1.271 62 P CA -1.928 61.188 63.100 0.027 0.000 0.795 62 P CB -0.654 31.056 31.700 0.017 0.000 1.101 63 P HA -0.020 4.419 4.420 0.031 0.000 0.275 63 P C -1.101 176.211 177.300 0.020 0.000 1.276 63 P CA -0.498 62.617 63.100 0.025 0.000 0.782 63 P CB -0.060 31.652 31.700 0.020 0.000 0.851 64 N N 4.850 123.564 118.700 0.024 0.000 2.483 64 N HA 0.237 4.984 4.740 0.011 0.000 0.269 64 N C -1.710 173.806 175.510 0.010 0.000 1.209 64 N CA -1.268 51.791 53.050 0.016 0.000 0.969 64 N CB 0.676 39.175 38.487 0.021 0.000 1.173 64 N HN -0.196 8.203 8.380 0.031 0.000 0.475 65 P HA 0.065 4.486 4.420 0.001 0.000 0.273 65 P C -2.031 175.268 177.300 -0.001 0.000 1.428 65 P CA -0.043 63.056 63.100 -0.001 0.000 0.995 65 P CB -0.491 31.205 31.700 -0.007 0.000 1.286 66 V N 5.809 125.725 119.914 0.004 0.000 2.817 66 V HA 0.231 4.350 4.120 -0.001 0.000 0.303 66 V C -1.271 174.827 176.094 0.007 0.000 1.151 66 V CA -1.583 60.720 62.300 0.005 0.000 0.929 66 V CB 3.967 35.797 31.823 0.011 0.000 1.030 66 V HN -0.291 7.902 8.190 0.006 0.000 0.427 67 T N 5.119 119.676 114.554 0.004 0.000 2.814 67 T HA 0.299 4.653 4.350 0.006 0.000 0.284 67 T C 0.698 175.403 174.700 0.009 0.000 0.998 67 T CA -1.764 60.339 62.100 0.005 0.000 0.935 67 T CB 1.608 70.477 68.868 0.002 0.000 1.167 67 T HN -0.127 8.320 8.240 0.001 -0.206 0.545 68 E N 0.077 120.283 120.200 0.009 0.000 2.072 68 E HA -0.316 4.043 4.350 0.015 0.000 0.191 68 E C 2.374 178.981 176.600 0.012 0.000 0.985 68 E CA 3.944 60.351 56.400 0.012 0.000 0.801 68 E CB -0.539 29.168 29.700 0.011 0.000 0.750 68 E HN 0.482 8.847 8.360 0.008 0.000 0.452 69 E N -2.177 118.028 120.200 0.009 0.000 2.106 69 E HA -0.253 4.103 4.350 0.011 0.000 0.192 69 E C 2.253 178.858 176.600 0.008 0.000 0.984 69 E CA 2.619 59.024 56.400 0.008 0.000 0.806 69 E CB -0.719 28.983 29.700 0.003 0.000 0.750 69 E HN 0.451 8.815 8.360 0.006 0.000 0.458 70 E N 0.628 120.831 120.200 0.005 0.000 2.107 70 E HA -0.255 4.093 4.350 -0.003 0.000 0.191 70 E C 2.113 178.723 176.600 0.016 0.000 0.982 70 E CA 2.370 58.772 56.400 0.003 0.000 0.809 70 E CB -0.007 29.691 29.700 -0.003 0.000 0.756 70 E HN -0.729 7.634 8.360 0.004 0.000 0.459 71 A N -0.565 122.267 122.820 0.021 0.000 1.969 71 A HA -0.316 4.026 4.320 0.036 0.000 0.218 71 A C 1.921 179.528 177.584 0.038 0.000 1.169 71 A CA 3.237 55.292 52.037 0.031 0.000 0.635 71 A CB -0.714 18.303 19.000 0.028 0.000 0.810 71 A HN 0.085 8.245 8.150 0.016 0.000 0.445 72 K N -1.745 118.674 120.400 0.033 0.000 2.062 72 K HA -0.236 4.107 4.320 0.039 0.000 0.205 72 K C 2.377 179.006 176.600 0.049 0.000 1.051 72 K CA 3.366 59.675 56.287 0.037 0.000 0.941 72 K CB 0.057 32.574 32.500 0.028 0.000 0.719 72 K HN -0.662 7.584 8.250 0.026 0.019 0.440 73 I N 0.391 120.987 120.570 0.043 0.000 2.353 73 I HA -0.391 3.818 4.170 0.065 0.000 0.248 73 I C 1.811 177.986 176.117 0.097 0.000 1.119 73 I CA 3.864 65.197 61.300 0.054 0.000 1.417 73 I CB 0.026 38.035 38.000 0.015 0.000 1.078 73 I HN -0.628 7.600 8.210 0.031 0.000 0.421 74 L N -0.613 120.660 121.223 0.083 0.000 2.109 74 L HA -0.252 4.196 4.340 0.179 0.000 0.207 74 L C 1.797 178.761 176.870 0.157 0.000 1.086 74 L CA 2.559 57.480 54.840 0.134 0.000 0.760 74 L CB -1.214 40.898 42.059 0.088 0.000 0.910 74 L HN 0.107 8.370 8.230 0.055 0.000 0.437 75 A N -1.076 121.805 122.820 0.101 0.000 1.898 75 A HA -0.345 4.018 4.320 0.071 0.000 0.216 75 A C 1.989 179.619 177.584 0.077 0.000 1.181 75 A CA 3.195 55.278 52.037 0.077 0.000 0.620 75 A CB -0.634 18.400 19.000 0.058 0.000 0.819 75 A HN 0.048 8.143 8.150 0.081 0.103 0.442 76 E N -1.753 118.501 120.200 0.091 0.000 2.208 76 E HA -0.268 4.110 4.350 0.047 0.000 0.193 76 E C 2.143 178.807 176.600 0.107 0.000 0.988 76 E CA 2.743 59.191 56.400 0.080 0.000 0.828 76 E CB -0.004 29.744 29.700 0.079 0.000 0.763 76 E HN -0.460 7.956 8.360 0.094 0.000 0.478 77 W N 1.015 122.298 121.300 -0.028 0.000 2.443 77 W HA -0.157 4.620 4.660 -0.043 -0.143 0.296 77 W C 2.012 178.488 176.519 -0.072 0.000 1.202 77 W CA 3.933 61.250 57.345 -0.047 0.000 1.312 77 W CB 0.766 30.199 29.460 -0.044 0.000 1.120 77 W HN -0.423 7.813 8.180 0.282 0.113 0.536 78 V N -4.205 115.707 119.914 -0.004 0.000 2.515 78 V HA -0.542 3.336 4.120 -0.403 0.000 0.250 78 V C 1.241 177.214 176.094 -0.201 0.000 1.058 78 V CA 3.591 65.778 62.300 -0.189 0.000 1.064 78 V CB -0.306 31.479 31.823 -0.064 0.000 0.675 78 V HN -0.331 7.961 8.190 0.170 0.000 0.461 79 L N -3.311 117.847 121.223 -0.109 0.000 2.068 79 L HA -0.005 4.446 4.340 -0.068 -0.152 0.204 79 L C 0.680 177.474 176.870 -0.128 0.000 1.076 79 L CA 1.888 56.679 54.840 -0.082 0.000 0.753 79 L CB 0.801 42.844 42.059 -0.026 0.000 0.910 79 L HN -0.927 7.249 8.230 -0.054 0.021 0.439 80 S N -2.226 113.386 115.700 -0.148 0.000 2.577 80 S HA 0.197 4.574 4.470 -0.156 0.000 0.294 80 S C -1.487 172.926 174.600 -0.311 0.000 1.161 80 S CA -0.662 57.440 58.200 -0.164 0.000 1.143 80 S CB 0.134 63.288 63.200 -0.076 0.000 0.991 80 S HN -0.513 7.727 8.310 -0.118 0.000 0.475 81 L N 3.935 124.896 121.223 -0.436 0.000 2.439 81 L HA 0.045 3.720 4.340 -1.268 -0.096 0.261 81 L C -0.408 176.253 176.870 -0.349 0.000 1.153 81 L CA 0.069 54.479 54.840 -0.717 0.000 0.808 81 L CB 1.104 42.732 42.059 -0.718 0.000 1.126 81 L HN 0.197 8.220 8.230 -0.345 0.000 0.460 82 K N 0.000 120.273 120.400 -0.211 0.000 2.780 82 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 82 K CA 0.000 56.295 56.287 0.013 0.000 0.838 82 K CB 0.000 32.615 32.500 0.191 0.000 1.064 82 K HN 0.000 8.070 8.250 -0.301 0.000 0.543