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 2no8_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELKHSISDYT EAEFLEFVKK ICRAEGATEE DDNKLVREFE RLTEHPDGSD DATA SEQUENCE LIYYPRDDRE DSPEGIVKEI KEWRAANGKS GFKQG 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 2 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 2 E C 0.000 176.591 176.600 -0.015 0.000 1.382 2 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 3 L N 1.789 123.006 121.223 -0.009 0.000 2.375 3 L HA 0.373 4.717 4.340 0.007 0.000 0.268 3 L C -0.038 176.822 176.870 -0.017 0.000 1.058 3 L CA -0.269 54.571 54.840 -0.000 0.000 0.803 3 L CB 0.787 42.856 42.059 0.017 0.000 1.212 3 L HN 0.094 8.321 8.230 -0.004 0.000 0.451 4 K N 0.929 121.323 120.400 -0.010 0.000 2.400 4 K HA 0.185 4.479 4.320 -0.043 0.000 0.246 4 K C -0.745 175.868 176.600 0.021 0.000 0.995 4 K CA -0.786 55.474 56.287 -0.045 0.000 0.840 4 K CB 1.303 33.728 32.500 -0.125 0.000 1.293 4 K HN -0.109 8.153 8.250 0.020 0.000 0.445 5 H N -1.773 117.320 119.070 0.038 0.000 2.448 5 H HA 0.101 4.677 4.556 0.034 0.000 0.292 5 H C -0.708 174.658 175.328 0.063 0.000 1.035 5 H CA 0.705 56.777 56.048 0.041 0.000 1.349 5 H CB 0.507 30.285 29.762 0.026 0.000 1.425 5 H HN 0.393 8.594 8.280 -0.131 0.000 0.539 6 S N -2.294 113.244 115.700 -0.270 0.000 2.703 6 S HA -0.028 4.453 4.470 0.018 0.000 0.273 6 S C -0.027 174.572 174.600 -0.001 0.000 1.178 6 S CA -1.246 56.909 58.200 -0.075 0.000 0.838 6 S CB 1.885 65.084 63.200 -0.002 0.000 1.178 6 S HN -0.617 7.304 8.310 -0.648 0.000 0.494 7 I N 0.696 121.294 120.570 0.047 0.000 2.614 7 I HA -0.169 4.180 4.170 0.299 0.000 0.258 7 I C 0.528 176.719 176.117 0.123 0.000 1.189 7 I CA 1.394 62.758 61.300 0.108 0.000 1.462 7 I CB 0.071 38.013 38.000 -0.097 0.000 1.092 7 I HN 0.644 8.858 8.210 0.007 0.000 0.442 8 S N -1.676 114.024 115.700 -0.000 0.000 2.555 8 S HA -0.269 4.283 4.470 0.041 -0.057 0.230 8 S C -0.509 174.119 174.600 0.046 0.000 0.978 8 S CA 1.540 59.758 58.200 0.029 0.000 0.934 8 S CB -0.054 63.168 63.200 0.037 0.000 0.766 8 S HN -0.520 7.736 8.310 -0.038 0.031 0.533 9 D N -0.951 119.379 120.400 -0.117 0.000 2.194 9 D HA -0.122 4.488 4.640 -0.049 0.000 0.204 9 D C -0.413 175.889 176.300 0.004 0.000 0.964 9 D CA 1.743 55.644 54.000 -0.164 0.000 0.846 9 D CB 0.779 41.308 40.800 -0.452 0.000 0.962 9 D HN -0.807 7.278 8.370 -0.176 0.180 0.490 10 Y N -1.789 118.546 120.300 0.057 0.000 2.411 10 Y HA -0.061 4.558 4.550 0.114 0.000 0.333 10 Y C 0.280 176.278 175.900 0.164 0.000 1.186 10 Y CA 0.202 58.388 58.100 0.143 0.000 1.381 10 Y CB 0.505 39.121 38.460 0.259 0.000 1.273 10 Y HN -0.631 7.790 8.280 0.421 0.112 0.546 11 T N -0.616 114.091 114.554 0.256 0.000 2.770 11 T HA 0.184 4.853 4.350 0.193 -0.204 0.281 11 T C 1.141 175.858 174.700 0.030 0.000 0.981 11 T CA -1.634 60.562 62.100 0.160 0.000 0.955 11 T CB 1.886 70.806 68.868 0.087 0.000 1.060 11 T HN -0.115 8.256 8.240 0.219 0.000 0.531 12 E N 1.812 121.934 120.200 -0.130 0.000 2.077 12 E HA -0.450 3.096 4.350 -1.340 0.000 0.193 12 E C 1.545 177.992 176.600 -0.256 0.000 0.989 12 E CA 3.966 60.064 56.400 -0.504 0.000 0.800 12 E CB -0.200 29.334 29.700 -0.276 0.000 0.746 12 E HN 0.109 8.463 8.360 -0.009 0.000 0.452 13 A N -1.365 121.402 122.820 -0.088 0.000 1.898 13 A HA -0.229 4.058 4.320 -0.056 0.000 0.216 13 A C 2.551 180.143 177.584 0.012 0.000 1.181 13 A CA 3.156 55.172 52.037 -0.035 0.000 0.620 13 A CB -1.052 17.942 19.000 -0.010 0.000 0.819 13 A HN 0.193 8.295 8.150 -0.057 0.014 0.442 14 E N -1.198 119.056 120.200 0.089 0.000 2.106 14 E HA -0.253 4.179 4.350 0.138 0.000 0.192 14 E C 2.525 179.266 176.600 0.236 0.000 0.984 14 E CA 2.195 58.716 56.400 0.201 0.000 0.806 14 E CB -0.371 29.521 29.700 0.320 0.000 0.750 14 E HN -0.399 8.012 8.360 0.085 0.000 0.458 15 F N 0.994 120.949 119.950 0.008 0.000 2.293 15 F HA -0.217 4.252 4.527 -0.097 0.000 0.297 15 F C 1.299 177.081 175.800 -0.030 0.000 1.089 15 F CA 2.661 60.602 58.000 -0.098 0.000 1.377 15 F CB 0.610 39.462 39.000 -0.245 0.000 1.051 15 F HN -0.280 8.139 8.300 0.214 0.010 0.511 16 L N -0.773 120.436 121.223 -0.023 0.000 2.291 16 L HA -0.290 4.005 4.340 -0.076 0.000 0.214 16 L C 1.436 178.201 176.870 -0.176 0.000 1.120 16 L CA 2.305 57.092 54.840 -0.088 0.000 0.799 16 L CB 0.004 42.019 42.059 -0.074 0.000 0.925 16 L HN 0.151 8.187 8.230 -0.011 0.188 0.446 17 E N -1.084 119.034 120.200 -0.136 0.000 2.358 17 E HA -0.279 3.966 4.350 -0.176 0.000 0.195 17 E C 1.959 178.393 176.600 -0.277 0.000 1.010 17 E CA 2.094 58.401 56.400 -0.155 0.000 0.856 17 E CB -0.324 29.345 29.700 -0.051 0.000 0.795 17 E HN -0.107 8.085 8.360 -0.066 0.128 0.504 18 F N 1.347 120.941 119.950 -0.593 0.000 2.065 18 F HA -0.344 3.671 4.527 -0.853 0.000 0.298 18 F C 1.100 176.406 175.800 -0.823 0.000 1.112 18 F CA 3.191 60.557 58.000 -1.056 0.000 1.212 18 F CB -0.666 37.092 39.000 -2.069 0.000 0.975 18 F HN -0.189 7.735 8.300 -0.300 0.196 0.476 19 V N 0.145 119.090 119.914 -1.614 0.000 2.379 19 V HA -0.417 2.583 4.120 -1.866 0.000 0.245 19 V C 1.263 176.915 176.094 -0.736 0.000 1.044 19 V CA 3.401 64.764 62.300 -1.560 0.000 1.036 19 V CB -0.044 30.921 31.823 -1.430 0.000 0.664 19 V HN -0.582 6.863 8.190 -1.229 0.008 0.453 20 K N -0.940 119.157 120.400 -0.504 0.000 2.097 20 K HA -0.403 3.746 4.320 -0.285 0.000 0.206 20 K C 2.191 178.641 176.600 -0.251 0.000 1.049 20 K CA 3.791 59.895 56.287 -0.305 0.000 0.933 20 K CB -0.348 32.024 32.500 -0.214 0.000 0.717 20 K HN -0.775 7.102 8.250 -0.510 0.067 0.442 21 K N 0.091 120.333 120.400 -0.262 0.000 2.025 21 K HA -0.273 3.981 4.320 -0.111 0.000 0.207 21 K C 2.071 178.573 176.600 -0.162 0.000 1.049 21 K CA 3.237 59.426 56.287 -0.162 0.000 0.933 21 K CB -0.044 32.398 32.500 -0.096 0.000 0.714 21 K HN -0.004 7.926 8.250 -0.325 0.124 0.438 22 I N -0.780 119.634 120.570 -0.260 0.000 2.208 22 I HA -0.484 3.630 4.170 -0.093 0.000 0.245 22 I C 1.701 177.714 176.117 -0.173 0.000 1.097 22 I CA 3.656 64.834 61.300 -0.205 0.000 1.363 22 I CB -0.062 37.739 38.000 -0.333 0.000 1.051 22 I HN 0.007 7.972 8.210 -0.408 0.000 0.413 23 C N -3.203 115.964 119.300 -0.223 0.000 2.413 23 C HA -0.301 4.067 4.460 -0.154 0.000 0.277 23 C C 1.504 176.429 174.990 -0.107 0.000 1.265 23 C CA 3.067 61.984 59.018 -0.167 0.000 1.752 23 C CB 0.495 28.121 27.740 -0.190 0.000 1.998 23 C HN -0.226 7.814 8.230 -0.303 0.007 0.489 24 R N -1.434 119.007 120.500 -0.099 0.000 2.123 24 R HA -0.066 4.239 4.340 -0.058 0.000 0.209 24 R C 1.203 177.478 176.300 -0.043 0.000 1.078 24 R CA 1.572 57.634 56.100 -0.064 0.000 1.028 24 R CB 0.090 30.354 30.300 -0.060 0.000 0.939 24 R HN -0.585 7.482 8.270 -0.121 0.130 0.463 25 A N 0.246 123.043 122.820 -0.040 0.000 2.359 25 A HA 0.119 4.434 4.320 -0.009 0.000 0.240 25 A C 0.341 177.923 177.584 -0.003 0.000 1.306 25 A CA 0.218 52.247 52.037 -0.013 0.000 0.898 25 A CB -1.204 17.798 19.000 0.003 0.000 0.956 25 A HN 0.483 8.479 8.150 -0.058 0.119 0.497 26 E N -2.622 117.570 120.200 -0.013 0.000 2.333 26 E HA -0.326 4.031 4.350 0.012 0.000 0.200 26 E C 0.911 177.517 176.600 0.010 0.000 1.010 26 E CA 1.129 57.530 56.400 0.002 0.000 0.841 26 E CB -0.084 29.612 29.700 -0.006 0.000 0.757 26 E HN -0.073 8.142 8.360 -0.028 0.128 0.508 27 G N -0.323 108.479 108.800 0.005 0.000 2.950 27 G HA2 -0.486 3.477 3.960 0.005 0.000 0.299 27 G HA3 -0.486 3.629 3.960 0.010 -0.148 0.299 27 G C -1.049 173.852 174.900 0.002 0.000 1.310 27 G CA 0.938 46.042 45.100 0.006 0.000 0.994 27 G HN -0.363 7.856 8.290 -0.000 0.071 0.575 28 A N 1.096 123.918 122.820 0.003 0.000 1.713 28 A HA 0.221 4.538 4.320 -0.004 0.000 0.164 28 A C -1.421 176.162 177.584 -0.002 0.000 1.618 28 A CA 0.202 52.239 52.037 -0.001 0.000 1.267 28 A CB 1.061 20.060 19.000 -0.001 0.000 1.054 28 A HN 0.114 8.268 8.150 0.006 0.000 0.713 29 T N -1.491 113.063 114.554 -0.000 0.000 2.899 29 T HA 0.074 4.419 4.350 -0.008 0.000 0.295 29 T C 1.457 176.158 174.700 0.001 0.000 1.033 29 T CA -0.683 61.415 62.100 -0.003 0.000 1.084 29 T CB 0.809 69.676 68.868 -0.002 0.000 0.979 29 T HN -0.484 7.757 8.240 0.002 0.000 0.532 30 E N 3.462 123.657 120.200 -0.009 0.000 2.187 30 E HA -0.554 3.796 4.350 0.001 0.000 0.199 30 E C 1.583 178.193 176.600 0.017 0.000 1.004 30 E CA 3.124 59.519 56.400 -0.009 0.000 0.813 30 E CB -0.949 28.720 29.700 -0.053 0.000 0.736 30 E HN 0.596 8.945 8.360 -0.018 0.000 0.468 31 E N -1.534 118.674 120.200 0.013 0.000 2.085 31 E HA -0.331 4.035 4.350 0.027 0.000 0.194 31 E C 2.275 178.896 176.600 0.036 0.000 0.994 31 E CA 2.502 58.916 56.400 0.023 0.000 0.801 31 E CB -0.763 28.946 29.700 0.014 0.000 0.743 31 E HN 0.355 8.677 8.360 0.004 0.040 0.453 32 D N -1.626 118.792 120.400 0.031 0.000 2.277 32 D HA -0.161 4.499 4.640 0.034 0.000 0.208 32 D C 1.534 177.864 176.300 0.050 0.000 0.962 32 D CA 2.733 56.753 54.000 0.034 0.000 0.865 32 D CB 0.067 40.882 40.800 0.023 0.000 0.939 32 D HN -0.350 8.018 8.370 0.023 0.016 0.510 33 D N -1.237 119.199 120.400 0.059 0.000 2.110 33 D HA -0.249 4.428 4.640 0.062 0.000 0.202 33 D C 1.567 177.942 176.300 0.126 0.000 0.975 33 D CA 3.154 57.204 54.000 0.083 0.000 0.839 33 D CB 0.527 41.385 40.800 0.097 0.000 0.996 33 D HN -0.815 7.447 8.370 0.051 0.139 0.464 34 N N 0.859 119.647 118.700 0.146 0.000 2.223 34 N HA -0.264 4.635 4.740 0.265 0.000 0.185 34 N C 1.920 177.508 175.510 0.130 0.000 1.016 34 N CA 2.473 55.631 53.050 0.179 0.000 0.863 34 N CB 0.318 38.889 38.487 0.140 0.000 0.983 34 N HN 0.294 8.631 8.380 0.114 0.112 0.429 35 K N -0.733 119.721 120.400 0.090 0.000 2.283 35 K HA -0.234 4.123 4.320 0.062 0.000 0.202 35 K C 2.396 179.036 176.600 0.066 0.000 1.048 35 K CA 2.713 59.038 56.287 0.064 0.000 0.948 35 K CB -0.517 32.007 32.500 0.040 0.000 0.742 35 K HN -0.137 8.146 8.250 0.080 0.015 0.458 36 L N -0.879 120.410 121.223 0.110 0.000 2.068 36 L HA -0.176 4.200 4.340 0.060 0.000 0.204 36 L C 1.905 178.958 176.870 0.305 0.000 1.076 36 L CA 2.464 57.408 54.840 0.174 0.000 0.753 36 L CB -0.053 42.163 42.059 0.262 0.000 0.910 36 L HN -0.576 7.602 8.230 0.112 0.120 0.439 37 V N -0.017 120.062 119.914 0.275 0.000 2.282 37 V HA -0.580 3.799 4.120 0.433 0.000 0.249 37 V C 1.942 178.178 176.094 0.236 0.000 1.057 37 V CA 4.778 67.252 62.300 0.290 0.000 1.032 37 V CB -0.614 31.304 31.823 0.159 0.000 0.645 37 V HN -0.511 7.738 8.190 0.201 0.062 0.447 38 R N -2.401 118.189 120.500 0.150 0.000 2.105 38 R HA -0.421 3.983 4.340 0.107 0.000 0.239 38 R C 2.354 178.683 176.300 0.049 0.000 1.135 38 R CA 3.866 60.024 56.100 0.095 0.000 0.967 38 R CB -0.366 29.976 30.300 0.070 0.000 0.861 38 R HN 0.394 8.751 8.270 0.144 0.000 0.442 39 E N -0.711 119.478 120.200 -0.017 0.000 2.072 39 E HA -0.250 4.057 4.350 -0.071 0.000 0.190 39 E C 2.344 178.856 176.600 -0.147 0.000 0.982 39 E CA 2.378 58.699 56.400 -0.132 0.000 0.803 39 E CB -0.678 28.864 29.700 -0.263 0.000 0.755 39 E HN -0.609 7.734 8.360 -0.005 0.014 0.453 40 F N 0.622 120.575 119.950 0.004 0.000 2.146 40 F HA -0.287 4.187 4.527 -0.088 0.000 0.298 40 F C 2.419 178.177 175.800 -0.071 0.000 1.096 40 F CA 3.783 61.736 58.000 -0.078 0.000 1.275 40 F CB -0.255 38.647 39.000 -0.163 0.000 1.008 40 F HN -0.386 7.918 8.300 0.006 0.000 0.480 41 E N -2.262 118.034 120.200 0.160 0.000 2.338 41 E HA -0.137 4.270 4.350 0.095 0.000 0.197 41 E C 1.821 178.465 176.600 0.074 0.000 1.007 41 E CA 1.807 58.271 56.400 0.106 0.000 0.849 41 E CB -0.611 29.157 29.700 0.113 0.000 0.774 41 E HN 0.260 8.742 8.360 0.203 0.000 0.506 42 R N -1.231 119.301 120.500 0.053 0.000 2.140 42 R HA -0.170 4.195 4.340 0.042 0.000 0.213 42 R C 1.492 177.811 176.300 0.032 0.000 1.059 42 R CA 0.922 57.043 56.100 0.036 0.000 1.000 42 R CB -0.363 29.947 30.300 0.017 0.000 0.910 42 R HN -0.613 7.520 8.270 0.048 0.165 0.455 43 L N -3.765 117.475 121.223 0.029 0.000 2.093 43 L HA -0.157 4.192 4.340 0.014 0.000 0.208 43 L C 1.552 178.421 176.870 -0.001 0.000 1.085 43 L CA 2.361 57.213 54.840 0.019 0.000 0.755 43 L CB 0.242 42.321 42.059 0.033 0.000 0.904 43 L HN -0.664 7.492 8.230 0.031 0.093 0.435 44 T N -7.861 106.705 114.554 0.019 0.000 2.942 44 T HA -0.186 4.113 4.350 -0.085 0.000 0.265 44 T C 0.549 175.311 174.700 0.103 0.000 1.062 44 T CA 1.954 64.062 62.100 0.013 0.000 1.139 44 T CB 0.719 69.617 68.868 0.050 0.000 0.883 44 T HN -0.293 7.978 8.240 0.053 0.000 0.468 45 E N -3.825 116.432 120.200 0.094 0.000 2.971 45 E HA -0.436 4.028 4.350 0.076 -0.069 0.278 45 E C -1.514 175.148 176.600 0.103 0.000 1.009 45 E CA 0.993 57.459 56.400 0.110 0.000 0.862 45 E CB -2.225 27.554 29.700 0.131 0.000 1.436 45 E HN -0.472 7.719 8.360 0.071 0.211 0.434 46 H N 0.347 119.372 119.070 -0.074 0.000 2.629 46 H HA 0.112 4.193 4.556 -0.792 0.000 0.357 46 H C -0.953 174.173 175.328 -0.337 0.000 1.121 46 H CA 0.129 55.929 56.048 -0.414 0.000 1.406 46 H CB 1.260 30.795 29.762 -0.379 0.000 1.456 46 H HN -0.507 7.810 8.280 0.112 0.030 0.579 47 P HA 0.017 4.326 4.420 -0.185 0.000 0.213 47 P C -0.679 176.547 177.300 -0.123 0.000 1.169 47 P CA 1.722 64.595 63.100 -0.377 0.000 0.885 47 P CB 0.653 32.087 31.700 -0.445 0.000 0.779 48 D N -3.814 116.547 120.400 -0.065 0.000 2.388 48 D HA 0.058 4.739 4.640 0.068 0.000 0.221 48 D C 1.147 177.546 176.300 0.165 0.000 1.133 48 D CA 0.567 54.622 54.000 0.091 0.000 0.831 48 D CB -0.498 40.345 40.800 0.072 0.000 0.962 48 D HN -0.059 8.113 8.370 -0.330 0.000 0.502 49 G N 0.347 109.313 108.800 0.277 0.000 2.422 49 G HA2 -0.287 3.561 3.960 -0.186 0.000 0.218 49 G HA3 -0.287 4.191 3.960 0.064 -0.480 0.218 49 G C 0.527 175.444 174.900 0.029 0.000 1.146 49 G CA 2.227 47.353 45.100 0.044 0.000 0.769 49 G HN -0.241 8.229 8.290 0.348 0.029 0.547 50 S N 1.267 117.011 115.700 0.073 0.000 2.348 50 S HA -0.309 4.126 4.470 -0.059 0.000 0.221 50 S C 2.118 176.711 174.600 -0.013 0.000 1.033 50 S CA 2.926 61.151 58.200 0.041 0.000 1.010 50 S CB -0.331 62.983 63.200 0.190 0.000 0.891 50 S HN -0.441 7.926 8.310 0.111 0.009 0.442 51 D N 3.771 124.274 120.400 0.172 0.000 2.218 51 D HA -0.183 4.749 4.640 0.487 0.000 0.204 51 D C 1.878 178.245 176.300 0.113 0.000 0.976 51 D CA 3.531 57.699 54.000 0.280 0.000 0.853 51 D CB -0.545 40.433 40.800 0.297 0.000 0.939 51 D HN -0.045 8.430 8.370 0.175 0.000 0.481 52 L N -1.917 119.306 121.223 -0.001 0.000 2.079 52 L HA -0.334 4.001 4.340 -0.009 0.000 0.210 52 L C 1.565 178.352 176.870 -0.139 0.000 1.081 52 L CA 2.913 57.718 54.840 -0.057 0.000 0.752 52 L CB -0.181 41.820 42.059 -0.097 0.000 0.896 52 L HN -0.024 7.986 8.230 0.008 0.225 0.433 53 I N -4.583 115.810 120.570 -0.294 0.000 2.480 53 I HA -0.345 3.625 4.170 -0.333 0.000 0.251 53 I C 1.049 176.944 176.117 -0.369 0.000 1.124 53 I CA 2.320 63.360 61.300 -0.433 0.000 1.444 53 I CB 0.601 38.176 38.000 -0.709 0.000 1.098 53 I HN -0.706 7.176 8.210 -0.325 0.133 0.428 54 Y N -4.190 115.968 120.300 -0.237 0.000 2.231 54 Y HA -0.180 4.105 4.550 -0.441 0.000 0.294 54 Y C 0.507 176.009 175.900 -0.664 0.000 1.120 54 Y CA 2.015 59.801 58.100 -0.523 0.000 1.141 54 Y CB 0.691 38.727 38.460 -0.708 0.000 1.022 54 Y HN -0.874 7.068 8.280 -0.408 0.093 0.523 55 Y N -3.510 116.867 120.300 0.129 0.000 2.346 55 Y HA 0.361 4.948 4.550 0.062 0.000 0.332 55 Y C -2.447 173.473 175.900 0.033 0.000 0.985 55 Y CA -3.135 55.008 58.100 0.072 0.000 1.112 55 Y CB 0.749 39.253 38.460 0.073 0.000 1.170 55 Y HN 0.187 8.394 8.280 0.076 0.118 0.447 56 P HA 0.056 4.505 4.420 0.049 0.000 0.271 56 P C -0.799 176.554 177.300 0.088 0.000 1.218 56 P CA -0.281 62.866 63.100 0.078 0.000 0.780 56 P CB 0.654 32.385 31.700 0.051 0.000 0.901 57 R N 2.933 123.471 120.500 0.064 0.000 0.930 57 R HA 0.001 4.382 4.340 0.068 0.000 0.070 57 R C -0.060 176.268 176.300 0.048 0.000 0.839 57 R CA 1.374 57.510 56.100 0.060 0.000 2.097 57 R CB 0.177 30.511 30.300 0.057 0.000 0.677 57 R HN 0.173 8.473 8.270 0.050 0.000 0.749 58 D N -3.292 117.134 120.400 0.042 0.000 3.239 58 D HA -0.005 4.654 4.640 0.033 0.000 0.265 58 D C -0.172 176.146 176.300 0.031 0.000 1.442 58 D CA 0.979 55.000 54.000 0.035 0.000 1.178 58 D CB 0.703 41.523 40.800 0.033 0.000 1.198 58 D HN -0.127 8.270 8.370 0.045 0.000 0.366 59 D N -1.455 118.966 120.400 0.034 0.000 2.363 59 D HA -0.044 4.612 4.640 0.026 0.000 0.214 59 D C 0.017 176.336 176.300 0.032 0.000 1.093 59 D CA -0.043 53.976 54.000 0.031 0.000 0.837 59 D CB -0.015 40.804 40.800 0.032 0.000 0.948 59 D HN -0.095 8.298 8.370 0.038 0.000 0.507 60 R N 0.380 120.900 120.500 0.034 0.000 2.500 60 R HA 0.079 4.440 4.340 0.035 0.000 0.275 60 R C -0.243 176.069 176.300 0.021 0.000 1.051 60 R CA -0.763 55.356 56.100 0.032 0.000 1.088 60 R CB 0.607 30.928 30.300 0.036 0.000 1.063 60 R HN -0.483 7.726 8.270 0.036 0.083 0.511 61 E N 1.066 121.275 120.200 0.016 0.000 2.180 61 E HA -0.079 4.274 4.350 0.005 0.000 0.283 61 E C -0.922 175.675 176.600 -0.006 0.000 1.061 61 E CA -0.009 56.395 56.400 0.005 0.000 0.861 61 E CB 0.702 30.405 29.700 0.004 0.000 1.056 61 E HN 0.180 8.553 8.360 0.022 0.000 0.407 62 D N 7.841 128.235 120.400 -0.011 0.000 2.508 62 D HA -0.015 4.606 4.640 -0.032 0.000 0.224 62 D C -0.993 175.281 176.300 -0.044 0.000 1.171 62 D CA 0.134 54.118 54.000 -0.027 0.000 1.006 62 D CB -0.505 40.284 40.800 -0.019 0.000 1.073 62 D HN 0.271 8.638 8.370 -0.005 0.000 0.513 63 S N 2.379 118.046 115.700 -0.055 0.000 2.579 63 S HA 0.578 5.001 4.470 -0.079 0.000 0.272 63 S C -1.621 172.919 174.600 -0.099 0.000 1.141 63 S CA -3.103 55.054 58.200 -0.071 0.000 0.843 63 S CB 1.812 64.982 63.200 -0.050 0.000 1.122 63 S HN -0.515 7.730 8.310 -0.048 0.036 0.468 64 P HA -0.289 3.979 4.420 -0.254 0.000 0.217 64 P C 0.817 178.047 177.300 -0.116 0.000 1.148 64 P CA 2.303 65.293 63.100 -0.185 0.000 0.828 64 P CB 0.079 31.657 31.700 -0.203 0.000 0.783 65 E N -2.368 117.789 120.200 -0.072 0.000 2.046 65 E HA -0.340 3.993 4.350 -0.029 0.000 0.190 65 E C 2.289 178.889 176.600 0.000 0.000 0.982 65 E CA 3.048 59.429 56.400 -0.032 0.000 0.800 65 E CB -0.758 28.926 29.700 -0.027 0.000 0.756 65 E HN 0.235 8.525 8.360 -0.075 0.025 0.449 66 G N -0.414 108.380 108.800 -0.010 0.000 2.422 66 G HA2 -0.213 3.762 3.960 0.025 0.000 0.218 66 G HA3 -0.213 3.963 3.960 0.000 -0.216 0.218 66 G C 1.307 176.217 174.900 0.016 0.000 1.140 66 G CA 1.895 47.000 45.100 0.009 0.000 0.775 66 G HN 0.379 8.577 8.290 -0.028 0.075 0.545 67 I N 2.188 122.754 120.570 -0.007 0.000 2.252 67 I HA -0.454 3.706 4.170 -0.017 0.000 0.245 67 I C 1.535 177.721 176.117 0.114 0.000 1.102 67 I CA 3.809 65.111 61.300 0.004 0.000 1.385 67 I CB -0.056 37.898 38.000 -0.076 0.000 1.064 67 I HN 0.174 8.346 8.210 -0.038 0.015 0.414 68 V N 0.380 120.393 119.914 0.165 0.000 2.295 68 V HA -0.529 3.914 4.120 0.538 0.000 0.246 68 V C 1.829 178.066 176.094 0.240 0.000 1.049 68 V CA 4.309 66.793 62.300 0.306 0.000 1.024 68 V CB -0.867 31.086 31.823 0.217 0.000 0.648 68 V HN -0.541 7.625 8.190 0.082 0.074 0.447 69 K N -0.099 120.388 120.400 0.145 0.000 2.103 69 K HA -0.433 3.983 4.320 0.160 0.000 0.207 69 K C 2.062 178.746 176.600 0.140 0.000 1.048 69 K CA 3.861 60.228 56.287 0.133 0.000 0.930 69 K CB -0.233 32.318 32.500 0.086 0.000 0.716 69 K HN 0.410 8.548 8.250 0.103 0.174 0.444 70 E N -0.685 119.576 120.200 0.102 0.000 2.023 70 E HA -0.329 4.101 4.350 0.133 0.000 0.196 70 E C 2.527 179.206 176.600 0.132 0.000 1.003 70 E CA 3.078 59.531 56.400 0.088 0.000 0.809 70 E CB -0.303 29.382 29.700 -0.025 0.000 0.755 70 E HN -0.371 8.036 8.360 0.078 0.000 0.449 71 I N -0.527 120.061 120.570 0.030 0.000 2.264 71 I HA -0.438 3.780 4.170 0.081 0.000 0.248 71 I C 2.553 178.789 176.117 0.198 0.000 1.111 71 I CA 4.116 65.463 61.300 0.079 0.000 1.382 71 I CB -0.119 37.911 38.000 0.049 0.000 1.060 71 I HN -0.532 7.686 8.210 0.013 0.000 0.418 72 K N 0.515 121.047 120.400 0.221 0.000 1.984 72 K HA -0.380 3.959 4.320 0.033 0.000 0.209 72 K C 2.291 178.978 176.600 0.146 0.000 1.046 72 K CA 3.101 59.509 56.287 0.201 0.000 0.934 72 K CB -0.502 32.222 32.500 0.373 0.000 0.717 72 K HN 0.327 8.611 8.250 0.257 0.120 0.438 73 E N -1.387 118.921 120.200 0.180 0.000 2.077 73 E HA -0.307 4.104 4.350 0.102 0.000 0.193 73 E C 2.497 179.205 176.600 0.181 0.000 0.989 73 E CA 2.705 59.196 56.400 0.152 0.000 0.800 73 E CB -0.427 29.362 29.700 0.149 0.000 0.746 73 E HN 0.030 8.393 8.360 0.193 0.113 0.452 74 W N 0.424 121.764 121.300 0.068 0.000 2.354 74 W HA -0.380 4.313 4.660 0.054 0.000 0.315 74 W C 1.946 178.476 176.519 0.018 0.000 1.206 74 W CA 4.326 61.715 57.345 0.073 0.000 1.290 74 W CB 0.186 29.761 29.460 0.191 0.000 1.152 74 W HN 0.261 8.699 8.180 0.431 0.000 0.489 75 R N -3.005 117.656 120.500 0.268 0.000 2.115 75 R HA -0.471 3.779 4.340 -0.149 0.000 0.230 75 R C 2.452 178.671 176.300 -0.134 0.000 1.111 75 R CA 3.567 59.675 56.100 0.014 0.000 0.976 75 R CB -0.331 30.000 30.300 0.052 0.000 0.870 75 R HN -0.168 8.341 8.270 0.399 0.000 0.445 76 A N -2.730 120.040 122.820 -0.084 0.000 1.972 76 A HA -0.161 4.097 4.320 -0.104 0.000 0.219 76 A C 0.728 178.244 177.584 -0.114 0.000 1.169 76 A CA 2.427 54.410 52.037 -0.090 0.000 0.635 76 A CB -0.503 18.473 19.000 -0.040 0.000 0.810 76 A HN -0.229 7.898 8.150 -0.021 0.010 0.446 77 A N -3.776 118.955 122.820 -0.148 0.000 2.072 77 A HA -0.077 4.171 4.320 -0.121 0.000 0.216 77 A C 1.256 178.684 177.584 -0.260 0.000 1.156 77 A CA 1.965 53.897 52.037 -0.174 0.000 0.701 77 A CB 0.078 18.983 19.000 -0.159 0.000 0.816 77 A HN -0.451 7.472 8.150 -0.143 0.140 0.458 78 N N -3.761 114.710 118.700 -0.381 0.000 2.353 78 N HA 0.021 4.513 4.740 -0.413 0.000 0.185 78 N C 0.384 175.722 175.510 -0.287 0.000 1.098 78 N CA 0.543 53.317 53.050 -0.460 0.000 0.872 78 N CB 1.203 39.161 38.487 -0.882 0.000 0.970 78 N HN -0.532 7.456 8.380 -0.377 0.166 0.467 79 G N -0.138 108.536 108.800 -0.210 0.000 2.149 79 G HA2 -0.377 3.512 3.960 -0.118 0.000 0.235 79 G HA3 -0.377 3.505 3.960 -0.130 0.000 0.235 79 G C -0.372 174.453 174.900 -0.126 0.000 1.018 79 G CA 0.490 45.505 45.100 -0.142 0.000 0.728 79 G HN -0.359 7.764 8.290 -0.207 0.043 0.508 80 K N -0.245 120.070 120.400 -0.141 0.000 2.488 80 K HA 0.253 4.525 4.320 -0.080 0.000 0.255 80 K C 0.527 177.063 176.600 -0.107 0.000 1.036 80 K CA -0.699 55.526 56.287 -0.102 0.000 0.990 80 K CB 0.981 33.439 32.500 -0.070 0.000 1.304 80 K HN -0.274 7.872 8.250 -0.173 0.000 0.505 81 S N -1.436 114.199 115.700 -0.108 0.000 2.640 81 S HA -0.055 4.360 4.470 -0.093 0.000 0.262 81 S C 0.024 174.478 174.600 -0.243 0.000 1.232 81 S CA 0.648 58.772 58.200 -0.128 0.000 0.988 81 S CB 0.559 63.702 63.200 -0.096 0.000 1.034 81 S HN 0.133 8.389 8.310 -0.089 0.000 0.569 82 G N -1.912 106.723 108.800 -0.275 0.000 3.259 82 G HA2 0.410 3.968 3.960 -0.670 0.000 0.178 82 G HA3 0.410 4.200 3.960 -0.283 0.000 0.178 82 G C -2.314 172.226 174.900 -0.600 0.000 1.129 82 G CA -0.330 44.489 45.100 -0.469 0.000 0.816 82 G HN 0.284 8.467 8.290 -0.178 0.000 0.634 83 F N -3.160 116.756 119.950 -0.058 0.000 2.631 83 F HA 0.579 5.321 4.527 -0.026 -0.231 0.328 83 F C -0.689 175.123 175.800 0.019 0.000 1.067 83 F CA -1.497 56.486 58.000 -0.027 0.000 0.969 83 F CB 4.304 43.287 39.000 -0.027 0.000 1.332 83 F HN -0.211 8.018 8.300 -0.118 0.000 0.490 84 K N 1.231 121.788 120.400 0.262 0.000 2.144 84 K HA 0.207 4.608 4.320 0.136 0.000 0.270 84 K C -0.182 176.507 176.600 0.148 0.000 1.005 84 K CA -0.778 55.608 56.287 0.165 0.000 0.932 84 K CB 1.534 34.115 32.500 0.135 0.000 1.021 84 K HN 0.793 9.104 8.250 0.308 0.123 0.462 85 Q N 3.741 123.605 119.800 0.107 0.000 2.361 85 Q HA 0.180 4.576 4.340 0.093 0.000 0.250 85 Q C -0.765 175.273 176.000 0.063 0.000 1.023 85 Q CA -0.743 55.110 55.803 0.083 0.000 0.915 85 Q CB -1.103 27.676 28.738 0.068 0.000 1.238 85 Q HN 0.335 8.662 8.270 0.095 0.000 0.451 86 G N 0.000 108.833 108.800 0.056 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 86 G CA 0.000 45.125 45.100 0.041 0.000 0.502 86 G HN 0.000 8.325 8.290 0.059 0.000 0.925