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 1foy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTFITKTPPA AVLLKKAAGI ESGSGEPNRN KVATIKRDKV REIAELKMPD DATA SEQUENCE LNAASIEAAM RMIEGTARSM GIVVED 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 3.904 4.480 -0.960 0.000 0.000 1 M C 0.000 176.009 176.300 -0.486 0.000 0.000 1 M CA 0.000 55.018 55.300 -0.469 0.000 0.000 1 M CB 0.000 32.461 32.600 -0.232 0.000 0.000 2 T N -1.294 113.039 114.554 -0.369 0.000 3.129 2 T HA 0.193 4.437 4.350 -0.177 0.000 0.267 2 T C -0.670 173.974 174.700 -0.094 0.000 1.018 2 T CA -0.802 61.203 62.100 -0.158 0.000 0.903 2 T CB -0.302 68.568 68.868 0.004 0.000 1.067 2 T HN -0.272 7.851 8.240 -0.194 0.000 0.549 3 F N 0.563 120.513 119.950 -0.000 0.000 2.311 3 F HA 0.316 4.843 4.527 -0.000 0.000 0.371 3 F C -0.323 175.477 175.800 -0.000 0.000 1.083 3 F CA -2.167 55.834 58.000 -0.000 0.000 1.113 3 F CB 0.279 39.279 39.000 -0.000 0.000 1.349 3 F HN -0.954 6.403 8.300 -1.463 0.065 0.470 4 I N 1.260 121.845 120.570 0.025 0.000 6.220 4 I HA -0.366 3.799 4.170 -0.009 0.000 0.127 4 I C -0.411 175.650 176.117 -0.093 0.000 1.787 4 I CA 1.270 62.572 61.300 0.002 0.000 2.227 4 I CB -1.284 36.766 38.000 0.083 0.000 3.387 4 I HN 0.445 8.677 8.210 0.036 0.000 0.224 5 T N -0.751 113.646 114.554 -0.262 0.000 3.296 5 T HA 0.112 4.352 4.350 -0.184 0.000 0.285 5 T C -0.544 174.025 174.700 -0.218 0.000 1.014 5 T CA -0.827 61.090 62.100 -0.305 0.000 0.920 5 T CB 0.401 68.883 68.868 -0.644 0.000 1.143 5 T HN -0.440 7.581 8.240 -0.307 0.035 0.522 6 K N 1.498 121.810 120.400 -0.148 0.000 2.511 6 K HA -0.134 4.119 4.320 -0.113 0.000 0.280 6 K C 0.957 177.506 176.600 -0.084 0.000 1.008 6 K CA 0.904 57.129 56.287 -0.103 0.000 1.050 6 K CB 0.097 32.558 32.500 -0.066 0.000 0.889 6 K HN -0.576 7.535 8.250 -0.127 0.063 0.484 7 T N 5.229 119.738 114.554 -0.074 0.000 2.754 7 T HA 0.140 4.456 4.350 -0.058 0.000 0.286 7 T C -0.849 173.827 174.700 -0.040 0.000 0.997 7 T CA -1.671 60.395 62.100 -0.056 0.000 0.982 7 T CB 0.358 69.196 68.868 -0.050 0.000 1.027 7 T HN 0.049 8.243 8.240 -0.076 0.000 0.529 8 P HA 0.281 4.688 4.420 -0.023 0.000 0.282 8 P C -2.305 174.983 177.300 -0.020 0.000 1.287 8 P CA -2.060 61.026 63.100 -0.023 0.000 0.792 8 P CB -1.009 30.679 31.700 -0.019 0.000 1.163 9 P HA 0.024 4.436 4.420 -0.015 0.000 0.274 9 P C 0.713 178.006 177.300 -0.013 0.000 1.231 9 P CA -0.962 62.130 63.100 -0.014 0.000 0.790 9 P CB 1.063 32.756 31.700 -0.012 0.000 0.951 10 A N 4.240 127.053 122.820 -0.012 0.000 1.863 10 A HA -0.531 3.782 4.320 -0.011 0.000 0.218 10 A C 1.230 178.809 177.584 -0.009 0.000 1.233 10 A CA 3.798 55.829 52.037 -0.010 0.000 0.655 10 A CB -0.655 18.340 19.000 -0.009 0.000 0.839 10 A HN 0.579 8.722 8.150 -0.012 0.000 0.454 11 A N -1.969 120.846 122.820 -0.008 0.000 1.859 11 A HA -0.463 3.854 4.320 -0.006 0.000 0.218 11 A C 1.910 179.490 177.584 -0.007 0.000 1.242 11 A CA 3.271 55.304 52.037 -0.007 0.000 0.661 11 A CB -0.995 18.002 19.000 -0.006 0.000 0.842 11 A HN 0.234 8.379 8.150 -0.008 0.000 0.455 12 V N 0.189 120.098 119.914 -0.008 0.000 2.222 12 V HA -0.522 3.593 4.120 -0.007 0.000 0.252 12 V C 2.038 178.127 176.094 -0.009 0.000 1.060 12 V CA 4.026 66.321 62.300 -0.008 0.000 1.027 12 V CB -0.424 31.394 31.823 -0.009 0.000 0.644 12 V HN -0.162 8.024 8.190 -0.008 0.000 0.448 13 L N -1.838 119.379 121.223 -0.010 0.000 2.043 13 L HA -0.485 3.848 4.340 -0.011 0.000 0.212 13 L C 2.023 178.888 176.870 -0.009 0.000 1.075 13 L CA 3.364 58.197 54.840 -0.011 0.000 0.752 13 L CB -0.212 41.839 42.059 -0.013 0.000 0.891 13 L HN 0.035 8.155 8.230 -0.011 0.103 0.432 14 L N -1.822 119.396 121.223 -0.008 0.000 1.973 14 L HA -0.478 3.859 4.340 -0.006 0.000 0.208 14 L C 2.059 178.926 176.870 -0.005 0.000 1.073 14 L CA 3.645 58.481 54.840 -0.006 0.000 0.746 14 L CB -0.575 41.480 42.059 -0.006 0.000 0.891 14 L HN 0.644 8.658 8.230 -0.008 0.211 0.433 15 K N -1.073 119.324 120.400 -0.005 0.000 2.211 15 K HA -0.342 4.006 4.320 -0.004 -0.030 0.204 15 K C 2.362 178.959 176.600 -0.004 0.000 1.047 15 K CA 3.076 59.361 56.287 -0.004 0.000 0.935 15 K CB -0.220 32.277 32.500 -0.004 0.000 0.728 15 K HN 0.367 8.494 8.250 -0.006 0.119 0.452 16 K N -1.415 118.982 120.400 -0.005 0.000 1.974 16 K HA -0.278 4.040 4.320 -0.004 0.000 0.211 16 K C 1.194 177.791 176.600 -0.005 0.000 1.039 16 K CA 2.771 59.055 56.287 -0.005 0.000 0.947 16 K CB 0.184 32.680 32.500 -0.006 0.000 0.735 16 K HN 0.108 8.135 8.250 -0.006 0.219 0.441 17 A N -2.696 120.121 122.820 -0.005 0.000 1.845 17 A HA -0.159 4.159 4.320 -0.004 0.000 0.215 17 A C 2.680 180.261 177.584 -0.004 0.000 1.195 17 A CA 2.760 54.794 52.037 -0.005 0.000 0.616 17 A CB -0.847 18.149 19.000 -0.006 0.000 0.832 17 A HN -0.018 8.032 8.150 -0.006 0.096 0.443 18 A N -1.127 121.691 122.820 -0.004 0.000 1.970 18 A HA -0.021 4.297 4.320 -0.003 0.000 0.216 18 A C 1.658 179.240 177.584 -0.003 0.000 1.170 18 A CA 1.869 53.904 52.037 -0.003 0.000 0.645 18 A CB -0.153 18.845 19.000 -0.004 0.000 0.816 18 A HN -0.255 7.892 8.150 -0.005 0.000 0.447 19 G N -3.167 105.631 108.800 -0.003 0.000 3.262 19 G HA2 0.124 4.082 3.960 -0.003 0.000 0.228 19 G HA3 0.124 4.091 3.960 -0.003 -0.010 0.228 19 G C -1.203 173.696 174.900 -0.003 0.000 1.197 19 G CA -1.092 44.007 45.100 -0.003 0.000 0.819 19 G HN 0.197 8.295 8.290 -0.004 0.189 0.531 20 I N -3.982 116.587 120.570 -0.002 0.000 5.504 20 I HA -0.590 3.587 4.170 -0.002 -0.008 0.128 20 I C -0.289 175.827 176.117 -0.002 0.000 1.242 20 I CA 1.583 62.882 61.300 -0.002 0.000 2.596 20 I CB -0.418 37.581 38.000 -0.002 0.000 2.176 20 I HN -0.903 7.191 8.210 -0.003 0.114 0.313 21 E N -1.305 118.894 120.200 -0.002 0.000 2.038 21 E HA -0.322 4.027 4.350 -0.002 0.000 0.195 21 E C 0.794 177.393 176.600 -0.002 0.000 1.000 21 E CA 2.860 59.259 56.400 -0.002 0.000 0.803 21 E CB 0.083 29.783 29.700 -0.001 0.000 0.750 21 E HN 0.318 8.677 8.360 -0.001 0.000 0.448 22 S N -4.187 111.512 115.700 -0.002 0.000 4.394 22 S HA 0.105 4.574 4.470 -0.002 0.000 0.062 22 S C -0.522 174.077 174.600 -0.001 0.000 0.861 22 S CA -0.582 57.617 58.200 -0.002 0.000 0.857 22 S CB 0.059 63.258 63.200 -0.002 0.000 0.727 22 S HN -0.368 7.942 8.310 -0.001 0.000 0.770 23 G N 0.087 108.886 108.800 -0.001 0.000 2.562 23 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.223 23 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.223 23 G C 0.141 175.041 174.900 -0.001 0.000 1.102 23 G CA 1.937 47.036 45.100 -0.001 0.000 0.742 23 G HN 0.579 8.868 8.290 -0.001 0.000 0.587 24 S N 2.098 117.798 115.700 -0.001 0.000 2.338 24 S HA -0.038 4.431 4.470 -0.001 0.000 0.197 24 S C 1.518 176.118 174.600 -0.001 0.000 0.990 24 S CA 0.296 58.495 58.200 -0.001 0.000 0.920 24 S CB 0.619 63.818 63.200 -0.001 0.000 0.903 24 S HN -0.316 7.949 8.310 -0.001 0.044 0.542 25 G N 1.724 110.524 108.800 -0.001 0.000 2.498 25 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.229 25 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.229 25 G C -0.952 173.948 174.900 -0.001 0.000 1.156 25 G CA 0.507 45.607 45.100 -0.001 0.000 0.680 25 G HN 0.138 8.427 8.290 -0.001 0.000 0.512 26 E N 0.607 120.806 120.200 -0.001 0.000 3.909 26 E HA 0.343 4.693 4.350 -0.001 0.000 0.236 26 E C -1.914 174.686 176.600 -0.001 0.000 1.222 26 E CA -2.235 54.164 56.400 -0.001 0.000 1.205 26 E CB 0.309 30.009 29.700 -0.001 0.000 1.249 26 E HN -0.457 7.785 8.360 -0.001 0.117 0.411 27 P HA 0.403 4.822 4.420 -0.001 0.000 0.318 27 P C -1.340 175.959 177.300 -0.001 0.000 1.309 27 P CA -0.561 62.538 63.100 -0.001 0.000 0.736 27 P CB 1.543 33.242 31.700 -0.001 0.000 1.440 28 N N -3.895 114.805 118.700 -0.001 0.000 2.450 28 N HA -0.027 4.712 4.740 -0.001 0.000 0.317 28 N C 0.200 175.709 175.510 -0.001 0.000 0.651 28 N CA 0.419 53.469 53.050 -0.001 0.000 1.030 28 N CB 0.301 38.788 38.487 -0.001 0.000 2.010 28 N HN -0.323 8.057 8.380 -0.001 0.000 1.425 29 R N 0.483 120.982 120.500 -0.001 0.000 2.280 29 R HA -0.046 4.293 4.340 -0.001 0.000 0.207 29 R C -0.930 175.369 176.300 -0.001 0.000 1.043 29 R CA 0.600 56.699 56.100 -0.001 0.000 1.006 29 R CB 0.100 30.399 30.300 -0.001 0.000 0.885 29 R HN 0.330 8.600 8.270 -0.001 0.000 0.467 30 N N -3.965 114.735 118.700 -0.001 0.000 6.033 30 N HA -0.318 4.421 4.740 -0.002 0.000 0.394 30 N C -1.144 174.365 175.510 -0.002 0.000 1.156 30 N CA 0.758 53.807 53.050 -0.002 0.000 2.206 30 N CB -0.547 37.939 38.487 -0.002 0.000 0.665 30 N HN -0.452 7.943 8.380 -0.001 -0.016 0.591 31 K N -4.902 115.497 120.400 -0.002 0.000 5.905 31 K HA -0.351 4.029 4.320 -0.002 -0.061 0.743 31 K C -0.779 175.820 176.600 -0.002 0.000 1.570 31 K CA 0.884 57.170 56.287 -0.002 0.000 1.628 31 K CB -1.398 31.101 32.500 -0.002 0.000 2.100 31 K HN 0.009 8.258 8.250 -0.002 0.000 0.325 32 V N -4.679 115.233 119.914 -0.002 0.000 3.346 32 V HA 0.237 4.356 4.120 -0.001 0.000 0.309 32 V C -1.630 174.463 176.094 -0.002 0.000 1.457 32 V CA -1.849 60.450 62.300 -0.002 0.000 1.069 32 V CB 0.482 32.304 31.823 -0.002 0.000 0.944 32 V HN 0.269 8.340 8.190 -0.002 0.118 0.449 33 A N 0.276 123.095 122.820 -0.002 0.000 2.500 33 A HA 0.289 4.608 4.320 -0.001 0.000 0.291 33 A C -2.791 174.792 177.584 -0.002 0.000 1.048 33 A CA 0.474 52.510 52.037 -0.002 0.000 0.791 33 A CB 2.089 21.088 19.000 -0.002 0.000 1.309 33 A HN -0.531 7.563 8.150 -0.002 0.054 0.397 34 T N 4.384 118.937 114.554 -0.002 0.000 2.910 34 T HA 0.383 4.732 4.350 -0.002 0.000 0.323 34 T C -0.694 174.005 174.700 -0.002 0.000 1.091 34 T CA -0.615 61.484 62.100 -0.002 0.000 0.960 34 T CB -0.771 68.096 68.868 -0.001 0.000 1.024 34 T HN 0.031 8.271 8.240 -0.001 0.000 0.509 35 I N 1.451 122.020 120.570 -0.002 0.000 2.577 35 I HA 0.419 4.588 4.170 -0.002 0.000 0.305 35 I C -1.106 175.010 176.117 -0.002 0.000 0.986 35 I CA -1.904 59.395 61.300 -0.002 0.000 1.189 35 I CB 1.741 39.739 38.000 -0.002 0.000 1.355 35 I HN -0.190 8.018 8.210 -0.002 0.000 0.476 36 K N 1.784 122.183 120.400 -0.002 0.000 2.318 36 K HA 0.295 4.801 4.320 -0.001 -0.187 0.243 36 K C 1.672 178.271 176.600 -0.002 0.000 1.047 36 K CA -0.540 55.746 56.287 -0.001 0.000 0.937 36 K CB 1.174 33.673 32.500 -0.001 0.000 1.225 36 K HN 0.240 8.489 8.250 -0.001 0.000 0.506 37 R N 0.087 120.586 120.500 -0.002 0.000 2.249 37 R HA -0.347 3.991 4.340 -0.002 0.000 0.230 37 R C 1.183 177.481 176.300 -0.002 0.000 1.121 37 R CA 2.987 59.086 56.100 -0.002 0.000 0.997 37 R CB -0.298 30.002 30.300 -0.002 0.000 0.867 37 R HN 0.418 8.687 8.270 -0.001 0.000 0.465 38 D N -1.978 118.421 120.400 -0.002 0.000 2.182 38 D HA -0.238 4.401 4.640 -0.001 0.000 0.201 38 D C 2.071 178.370 176.300 -0.002 0.000 0.986 38 D CA 3.424 57.423 54.000 -0.002 0.000 0.847 38 D CB -0.442 40.357 40.800 -0.001 0.000 0.942 38 D HN 0.077 8.383 8.370 -0.001 0.063 0.467 39 K N -0.661 119.737 120.400 -0.002 0.000 2.029 39 K HA -0.067 4.251 4.320 -0.003 0.000 0.205 39 K C 2.219 178.817 176.600 -0.004 0.000 1.042 39 K CA 2.453 58.739 56.287 -0.003 0.000 0.949 39 K CB 0.042 32.540 32.500 -0.003 0.000 0.740 39 K HN -0.264 7.859 8.250 -0.002 0.126 0.442 40 V N -1.270 118.642 119.914 -0.004 0.000 3.078 40 V HA -0.335 3.782 4.120 -0.005 0.000 0.265 40 V C 2.415 178.506 176.094 -0.004 0.000 1.122 40 V CA 2.532 64.829 62.300 -0.004 0.000 1.141 40 V CB -0.606 31.214 31.823 -0.004 0.000 0.735 40 V HN -0.481 7.707 8.190 -0.003 0.000 0.498 41 R N 0.647 121.144 120.500 -0.004 0.000 2.055 41 R HA -0.272 4.066 4.340 -0.003 0.000 0.228 41 R C 1.798 178.095 176.300 -0.004 0.000 1.143 41 R CA 3.579 59.677 56.100 -0.003 0.000 0.945 41 R CB -0.208 30.090 30.300 -0.002 0.000 0.841 41 R HN 0.221 8.332 8.270 -0.003 0.157 0.429 42 E N -0.654 119.544 120.200 -0.004 0.000 2.031 42 E HA -0.251 4.096 4.350 -0.004 0.000 0.193 42 E C 2.530 179.126 176.600 -0.006 0.000 0.994 42 E CA 2.757 59.155 56.400 -0.004 0.000 0.800 42 E CB -0.314 29.384 29.700 -0.003 0.000 0.752 42 E HN -0.799 7.559 8.360 -0.003 0.000 0.447 43 I N -0.771 119.795 120.570 -0.007 0.000 2.113 43 I HA -0.650 3.514 4.170 -0.010 0.000 0.242 43 I C 1.693 177.804 176.117 -0.010 0.000 1.057 43 I CA 4.457 65.751 61.300 -0.009 0.000 1.314 43 I CB -0.396 37.599 38.000 -0.008 0.000 1.022 43 I HN 0.208 8.415 8.210 -0.006 0.000 0.408 44 A N -2.235 120.580 122.820 -0.009 0.000 1.933 44 A HA -0.343 3.971 4.320 -0.010 0.000 0.218 44 A C 1.987 179.565 177.584 -0.010 0.000 1.175 44 A CA 3.264 55.295 52.037 -0.009 0.000 0.628 44 A CB -0.959 18.037 19.000 -0.007 0.000 0.814 44 A HN -0.350 7.690 8.150 -0.007 0.105 0.444 45 E N -1.716 118.479 120.200 -0.008 0.000 2.051 45 E HA -0.291 4.055 4.350 -0.007 0.000 0.192 45 E C 2.378 178.971 176.600 -0.011 0.000 0.991 45 E CA 2.705 59.100 56.400 -0.008 0.000 0.799 45 E CB -0.322 29.375 29.700 -0.005 0.000 0.748 45 E HN -0.722 7.518 8.360 -0.007 0.116 0.449 46 L N -1.980 119.235 121.223 -0.014 0.000 1.988 46 L HA -0.247 4.081 4.340 -0.020 0.000 0.207 46 L C 1.615 178.469 176.870 -0.026 0.000 1.071 46 L CA 2.877 57.705 54.840 -0.020 0.000 0.744 46 L CB 0.405 42.451 42.059 -0.020 0.000 0.893 46 L HN 0.042 8.265 8.230 -0.012 0.000 0.433 47 K N -3.693 116.693 120.400 -0.023 0.000 2.551 47 K HA -0.203 4.097 4.320 -0.032 0.000 0.192 47 K C 1.488 178.076 176.600 -0.021 0.000 1.027 47 K CA 0.810 57.081 56.287 -0.025 0.000 1.059 47 K CB -0.019 32.468 32.500 -0.022 0.000 0.831 47 K HN -0.266 7.972 8.250 -0.019 0.000 0.508 48 M N 0.550 120.139 119.600 -0.018 0.000 2.081 48 M HA -0.049 4.424 4.480 -0.012 0.000 0.261 48 M C -1.473 174.819 176.300 -0.015 0.000 1.075 48 M CA 4.531 59.823 55.300 -0.014 0.000 1.133 48 M CB -1.687 30.907 32.600 -0.010 0.000 1.330 48 M HN -0.387 7.663 8.290 -0.017 0.229 0.414 49 P HA 0.006 4.419 4.420 -0.012 0.000 0.235 49 P C -1.536 175.749 177.300 -0.025 0.000 1.765 49 P CA 0.644 63.734 63.100 -0.017 0.000 1.034 49 P CB -2.316 29.374 31.700 -0.015 0.000 1.984 50 D N -1.403 118.984 120.400 -0.022 0.000 3.793 50 D HA -0.077 4.548 4.640 -0.024 0.000 0.463 50 D C -0.797 175.490 176.300 -0.022 0.000 0.429 50 D CA 0.631 54.615 54.000 -0.027 0.000 0.891 50 D CB 1.210 41.986 40.800 -0.040 0.000 1.503 50 D HN 0.415 8.717 8.370 -0.018 0.057 0.205 51 L N 1.242 122.454 121.223 -0.019 0.000 2.439 51 L HA 0.142 4.472 4.340 -0.016 0.000 0.259 51 L C -0.660 176.203 176.870 -0.012 0.000 1.129 51 L CA -0.045 54.786 54.840 -0.016 0.000 0.803 51 L CB 0.844 42.894 42.059 -0.015 0.000 1.161 51 L HN -0.609 7.501 8.230 -0.019 0.109 0.462 52 N N 0.744 119.438 118.700 -0.010 0.000 2.370 52 N HA -0.039 4.697 4.740 -0.007 0.000 0.198 52 N C -0.371 175.135 175.510 -0.007 0.000 1.156 52 N CA -0.136 52.910 53.050 -0.008 0.000 0.839 52 N CB -0.383 38.100 38.487 -0.007 0.000 0.989 52 N HN 0.237 8.611 8.380 -0.010 0.000 0.468 53 A N -2.126 120.689 122.820 -0.007 0.000 2.609 53 A HA -0.190 4.126 4.320 -0.006 0.000 0.235 53 A C -0.147 177.434 177.584 -0.005 0.000 1.092 53 A CA 1.333 53.366 52.037 -0.006 0.000 0.780 53 A CB 0.411 19.407 19.000 -0.007 0.000 1.031 53 A HN -0.356 7.681 8.150 -0.009 0.108 0.515 54 A N 0.473 123.291 122.820 -0.004 0.000 2.431 54 A HA 0.027 4.345 4.320 -0.003 0.000 0.239 54 A C -0.494 177.089 177.584 -0.003 0.000 1.230 54 A CA 0.126 52.161 52.037 -0.003 0.000 0.928 54 A CB 0.262 19.260 19.000 -0.003 0.000 1.006 54 A HN 0.107 8.255 8.150 -0.004 0.000 0.520 55 S N -3.608 112.090 115.700 -0.003 0.000 2.735 55 S HA -0.077 4.391 4.470 -0.003 0.000 0.276 55 S C -0.326 174.272 174.600 -0.003 0.000 0.957 55 S CA -0.318 57.880 58.200 -0.003 0.000 0.933 55 S CB 0.511 63.710 63.200 -0.002 0.000 1.182 55 S HN -0.715 7.545 8.310 -0.004 0.048 0.459 56 I N 4.238 124.806 120.570 -0.003 0.000 2.064 56 I HA -0.521 3.647 4.170 -0.003 0.000 0.234 56 I C 1.893 178.008 176.117 -0.003 0.000 1.019 56 I CA 4.065 65.363 61.300 -0.003 0.000 1.301 56 I CB -0.657 37.342 38.000 -0.002 0.000 1.017 56 I HN 0.645 8.853 8.210 -0.002 0.000 0.392 57 E N -0.771 119.428 120.200 -0.002 0.000 2.219 57 E HA -0.410 3.938 4.350 -0.002 0.000 0.198 57 E C 1.754 178.352 176.600 -0.003 0.000 0.998 57 E CA 3.410 59.809 56.400 -0.002 0.000 0.818 57 E CB -0.435 29.264 29.700 -0.002 0.000 0.741 57 E HN 0.409 8.768 8.360 -0.002 0.000 0.477 58 A N -0.605 122.213 122.820 -0.003 0.000 1.898 58 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 58 A C 1.777 179.359 177.584 -0.004 0.000 1.181 58 A CA 2.480 54.515 52.037 -0.003 0.000 0.620 58 A CB -0.855 18.143 19.000 -0.003 0.000 0.819 58 A HN -0.235 7.787 8.150 -0.003 0.126 0.442 59 A N -0.958 121.859 122.820 -0.004 0.000 1.877 59 A HA -0.359 3.957 4.320 -0.006 0.000 0.216 59 A C 1.899 179.480 177.584 -0.005 0.000 1.186 59 A CA 3.125 55.158 52.037 -0.005 0.000 0.620 59 A CB -0.863 18.133 19.000 -0.006 0.000 0.822 59 A HN 0.748 8.699 8.150 -0.004 0.196 0.443 60 M N -1.495 118.102 119.600 -0.004 0.000 2.202 60 M HA -0.458 4.019 4.480 -0.004 0.000 0.262 60 M C 2.196 178.494 176.300 -0.004 0.000 1.063 60 M CA 3.831 59.129 55.300 -0.004 0.000 1.097 60 M CB -0.271 32.327 32.600 -0.003 0.000 1.382 60 M HN -0.395 7.892 8.290 -0.004 0.000 0.413 61 R N -0.313 120.185 120.500 -0.003 0.000 2.088 61 R HA -0.375 3.963 4.340 -0.003 0.000 0.232 61 R C 2.263 178.561 176.300 -0.004 0.000 1.136 61 R CA 3.827 59.925 56.100 -0.003 0.000 0.926 61 R CB -0.156 30.142 30.300 -0.003 0.000 0.837 61 R HN -0.447 7.704 8.270 -0.003 0.117 0.429 62 M N -0.660 118.937 119.600 -0.004 0.000 2.229 62 M HA -0.288 4.189 4.480 -0.004 0.000 0.264 62 M C 2.652 178.950 176.300 -0.005 0.000 1.063 62 M CA 3.869 59.166 55.300 -0.004 0.000 1.114 62 M CB 0.157 32.755 32.600 -0.005 0.000 1.387 62 M HN -0.601 7.686 8.290 -0.004 0.000 0.420 63 I N -0.290 120.277 120.570 -0.005 0.000 2.202 63 I HA -0.478 3.688 4.170 -0.006 0.000 0.242 63 I C 1.820 177.934 176.117 -0.005 0.000 1.091 63 I CA 3.157 64.454 61.300 -0.006 0.000 1.368 63 I CB -1.259 36.737 38.000 -0.006 0.000 1.058 63 I HN 0.820 8.833 8.210 -0.005 0.194 0.410 64 E N 0.975 121.172 120.200 -0.004 0.000 2.007 64 E HA -0.413 3.935 4.350 -0.004 0.000 0.194 64 E C 2.711 179.309 176.600 -0.004 0.000 0.999 64 E CA 3.419 59.817 56.400 -0.004 0.000 0.811 64 E CB -0.121 29.578 29.700 -0.003 0.000 0.762 64 E HN 0.625 8.841 8.360 -0.004 0.142 0.450 65 G N -2.069 106.729 108.800 -0.003 0.000 2.547 65 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.221 65 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.221 65 G C 1.246 176.144 174.900 -0.004 0.000 1.140 65 G CA 2.486 47.584 45.100 -0.003 0.000 0.760 65 G HN -0.319 7.969 8.290 -0.003 0.000 0.583 66 T N 2.827 117.379 114.554 -0.004 0.000 2.746 66 T HA -0.333 4.015 4.350 -0.004 0.000 0.267 66 T C 2.192 176.889 174.700 -0.004 0.000 1.039 66 T CA 4.112 66.209 62.100 -0.004 0.000 1.142 66 T CB -0.452 68.413 68.868 -0.005 0.000 0.866 66 T HN -0.486 7.747 8.240 -0.004 0.005 0.444 67 A N 2.633 125.450 122.820 -0.004 0.000 1.948 67 A HA -0.362 3.956 4.320 -0.004 0.000 0.220 67 A C 1.895 179.477 177.584 -0.003 0.000 1.177 67 A CA 2.919 54.954 52.037 -0.004 0.000 0.636 67 A CB -1.033 17.964 19.000 -0.004 0.000 0.815 67 A HN -0.012 8.037 8.150 -0.004 0.098 0.449 68 R N -3.702 116.797 120.500 -0.003 0.000 2.293 68 R HA -0.245 4.093 4.340 -0.003 0.000 0.219 68 R C 1.616 177.914 176.300 -0.003 0.000 1.091 68 R CA 2.069 58.167 56.100 -0.003 0.000 1.004 68 R CB -0.275 30.023 30.300 -0.003 0.000 0.865 68 R HN -0.400 7.765 8.270 -0.003 0.103 0.469 69 S N -2.316 113.382 115.700 -0.003 0.000 2.453 69 S HA -0.170 4.298 4.470 -0.003 0.000 0.231 69 S C 0.282 174.881 174.600 -0.003 0.000 1.005 69 S CA 2.376 60.574 58.200 -0.003 0.000 0.949 69 S CB 0.457 63.655 63.200 -0.004 0.000 0.774 69 S HN 0.049 8.142 8.310 -0.003 0.215 0.510 70 M N -2.448 117.150 119.600 -0.003 0.000 3.150 70 M HA 0.232 4.710 4.480 -0.003 0.000 0.198 70 M C -0.098 176.201 176.300 -0.003 0.000 1.867 70 M CA 0.734 56.032 55.300 -0.003 0.000 1.442 70 M CB 2.226 34.824 32.600 -0.003 0.000 1.090 70 M HN -0.072 8.062 8.290 -0.003 0.155 0.600 71 G N -3.532 105.266 108.800 -0.003 0.000 4.887 71 G HA2 0.071 4.073 3.960 -0.002 0.000 0.220 71 G HA3 0.071 4.101 3.960 -0.002 -0.072 0.220 71 G C -2.292 172.607 174.900 -0.002 0.000 0.775 71 G CA 0.624 45.722 45.100 -0.002 0.000 1.041 71 G HN -0.400 7.888 8.290 -0.003 0.000 0.627 72 I N 2.434 123.002 120.570 -0.003 0.000 2.206 72 I HA 0.131 4.408 4.170 -0.003 -0.108 0.292 72 I C -1.008 175.107 176.117 -0.003 0.000 1.156 72 I CA -0.039 61.259 61.300 -0.003 0.000 1.356 72 I CB -1.181 36.817 38.000 -0.003 0.000 1.494 72 I HN -0.785 7.423 8.210 -0.003 0.000 0.601 73 V N 5.940 125.853 119.914 -0.002 0.000 3.287 73 V HA -0.180 3.939 4.120 -0.002 0.000 0.306 73 V C -0.802 175.291 176.094 -0.002 0.000 1.103 73 V CA 1.033 63.331 62.300 -0.002 0.000 1.159 73 V CB 0.749 32.571 31.823 -0.002 0.000 1.036 73 V HN -0.511 7.644 8.190 -0.002 0.034 0.487 74 V N 1.322 121.234 119.914 -0.002 0.000 2.532 74 V HA 0.721 5.150 4.120 -0.002 -0.310 0.294 74 V C -0.949 175.144 176.094 -0.002 0.000 1.036 74 V CA -1.791 60.508 62.300 -0.002 0.000 0.876 74 V CB 1.648 33.470 31.823 -0.002 0.000 1.012 74 V HN -0.105 8.084 8.190 -0.002 0.000 0.432 75 E N 6.392 126.591 120.200 -0.002 0.000 2.212 75 E HA 0.245 4.594 4.350 -0.001 0.000 0.270 75 E C -0.957 175.642 176.600 -0.001 0.000 0.956 75 E CA -1.726 54.673 56.400 -0.001 0.000 0.825 75 E CB 3.331 33.030 29.700 -0.001 0.000 1.167 75 E HN -0.173 8.186 8.360 -0.002 0.000 0.400 76 D N 0.000 120.399 120.400 -0.001 0.000 6.856 76 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 76 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 76 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 76 D HN 0.000 8.369 8.370 -0.001 0.000 0.683