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 2jr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVFHDEVEI EDFQYDEDSE TYFYPCPCGD NFSITKEDLE NGEDVATCPS DATA SEQUENCE CSLIIKVIYD KDQFVSGETV PAPSANKELV KLEH 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 A N 1.782 124.619 122.820 0.029 0.000 1.852 2 A HA 0.352 4.691 4.320 0.033 0.000 0.205 2 A C -0.444 177.174 177.584 0.058 0.000 1.757 2 A CA 0.687 52.745 52.037 0.035 0.000 1.088 2 A CB 1.297 20.309 19.000 0.020 0.000 1.079 2 A HN 0.625 8.792 8.150 0.027 0.000 0.524 3 V N -2.254 117.703 119.914 0.072 0.000 2.409 3 V HA 0.258 4.463 4.120 0.142 0.000 0.290 3 V C -1.122 175.113 176.094 0.235 0.000 1.017 3 V CA -0.601 61.772 62.300 0.120 0.000 0.841 3 V CB 0.429 32.281 31.823 0.048 0.000 1.003 3 V HN -0.586 7.636 8.190 0.054 0.000 0.426 4 F N 3.853 123.806 119.950 0.005 0.000 2.182 4 F HA -0.398 4.149 4.527 0.033 0.000 0.318 4 F C -0.888 174.940 175.800 0.047 0.000 0.140 4 F CA 0.798 58.809 58.000 0.019 0.000 0.912 4 F CB -0.013 38.979 39.000 -0.013 0.000 4.133 4 F HN 0.268 8.785 8.300 0.363 0.000 0.139 5 H N 1.330 120.412 119.070 0.020 0.000 2.316 5 H HA 0.038 4.617 4.556 0.038 0.000 0.314 5 H C -0.569 174.795 175.328 0.059 0.000 1.057 5 H CA 1.969 58.028 56.048 0.018 0.000 1.402 5 H CB 2.009 31.754 29.762 -0.029 0.000 1.443 5 H HN 0.210 8.498 8.280 0.014 0.000 0.559 6 D N -2.576 117.939 120.400 0.190 0.000 2.747 6 D HA 0.227 4.906 4.640 0.065 0.000 0.218 6 D C -1.800 174.556 176.300 0.094 0.000 1.230 6 D CA -0.239 53.828 54.000 0.111 0.000 0.774 6 D CB 3.162 44.027 40.800 0.109 0.000 1.667 6 D HN -0.240 8.270 8.370 0.234 0.000 0.499 7 E N 1.706 121.939 120.200 0.056 0.000 2.259 7 E HA 0.268 4.744 4.350 0.028 -0.109 0.281 7 E C -0.337 176.256 176.600 -0.012 0.000 1.027 7 E CA -0.184 56.224 56.400 0.013 0.000 0.838 7 E CB 0.823 30.508 29.700 -0.025 0.000 1.066 7 E HN 0.229 8.615 8.360 0.043 0.000 0.401 8 V N 3.893 123.788 119.914 -0.033 0.000 2.789 8 V HA 0.243 4.387 4.120 0.039 0.000 0.311 8 V C -0.743 175.394 176.094 0.071 0.000 1.073 8 V CA -1.554 60.753 62.300 0.012 0.000 0.921 8 V CB 4.372 36.101 31.823 -0.155 0.000 1.009 8 V HN 1.025 9.084 8.190 -0.040 0.106 0.426 9 E N 5.385 125.651 120.200 0.110 0.000 2.384 9 E HA -0.121 4.389 4.350 0.018 -0.149 0.266 9 E C 1.060 177.765 176.600 0.174 0.000 1.012 9 E CA 0.879 57.336 56.400 0.095 0.000 0.901 9 E CB 0.542 30.302 29.700 0.100 0.000 0.967 9 E HN 0.457 8.889 8.360 0.121 0.000 0.435 10 I N 5.998 126.591 120.570 0.039 0.000 2.423 10 I HA -0.387 3.647 4.170 -0.228 0.000 0.254 10 I C 0.922 177.191 176.117 0.253 0.000 1.151 10 I CA 2.741 64.031 61.300 -0.018 0.000 1.421 10 I CB 0.376 38.278 38.000 -0.164 0.000 1.079 10 I HN 1.036 9.146 8.210 0.003 0.102 0.431 11 E N -2.559 117.776 120.200 0.227 0.000 2.160 11 E HA -0.362 4.133 4.350 0.242 0.000 0.195 11 E C 0.754 177.532 176.600 0.297 0.000 0.991 11 E CA 2.670 59.213 56.400 0.238 0.000 0.810 11 E CB -0.654 29.145 29.700 0.166 0.000 0.742 11 E HN 0.198 8.631 8.360 0.171 0.029 0.466 12 D N -2.217 118.397 120.400 0.356 0.000 2.183 12 D HA -0.102 4.700 4.640 0.270 0.000 0.203 12 D C 0.599 177.171 176.300 0.454 0.000 0.969 12 D CA 1.642 55.867 54.000 0.375 0.000 0.842 12 D CB 0.625 41.680 40.800 0.426 0.000 0.957 12 D HN -0.412 8.035 8.370 0.351 0.134 0.484 13 F N -2.804 117.367 119.950 0.368 0.000 2.527 13 F HA -0.112 4.816 4.527 0.508 -0.096 0.316 13 F C 0.421 176.460 175.800 0.398 0.000 1.258 13 F CA 1.034 59.301 58.000 0.444 0.000 1.314 13 F CB 0.929 40.208 39.000 0.464 0.000 1.200 13 F HN -1.063 7.649 8.300 0.866 0.108 0.577 14 Q N 0.649 120.791 119.800 0.570 0.000 2.394 14 Q HA 0.203 4.748 4.340 0.342 0.000 0.259 14 Q C -1.350 174.882 176.000 0.387 0.000 1.021 14 Q CA -1.612 54.429 55.803 0.397 0.000 0.805 14 Q CB 1.968 30.855 28.738 0.247 0.000 1.226 14 Q HN -0.007 8.639 8.270 0.625 0.000 0.476 15 Y N 9.238 129.619 120.300 0.134 0.000 2.526 15 Y HA -0.196 4.030 4.550 -0.701 -0.097 0.330 15 Y C -0.895 174.953 175.900 -0.087 0.000 1.156 15 Y CA 1.040 59.014 58.100 -0.210 0.000 1.419 15 Y CB 0.462 38.832 38.460 -0.150 0.000 1.250 15 Y HN 0.497 9.027 8.280 0.416 0.000 0.540 16 D N 7.635 127.573 120.400 -0.771 0.000 2.472 16 D HA 0.249 4.699 4.640 -0.316 0.000 0.234 16 D C -0.333 175.483 176.300 -0.807 0.000 1.088 16 D CA -1.659 52.038 54.000 -0.505 0.000 0.882 16 D CB 1.033 41.803 40.800 -0.049 0.000 1.037 16 D HN 0.024 7.723 8.370 -0.985 0.079 0.520 17 E N 4.021 123.842 120.200 -0.631 0.000 2.209 17 E HA -0.394 3.663 4.350 -0.488 0.000 0.196 17 E C 1.251 177.729 176.600 -0.203 0.000 0.993 17 E CA 2.120 58.298 56.400 -0.370 0.000 0.819 17 E CB -0.369 29.279 29.700 -0.086 0.000 0.745 17 E HN 0.460 8.564 8.360 -0.427 0.000 0.477 18 D N -0.236 120.062 120.400 -0.169 0.000 2.126 18 D HA -0.247 4.354 4.640 -0.066 0.000 0.190 18 D C 0.774 177.031 176.300 -0.072 0.000 1.001 18 D CA 2.517 56.462 54.000 -0.091 0.000 0.841 18 D CB 0.396 41.153 40.800 -0.071 0.000 0.949 18 D HN -0.565 7.822 8.370 -0.194 -0.134 0.446 19 S N -3.223 112.423 115.700 -0.091 0.000 3.041 19 S HA 0.047 4.497 4.470 -0.033 0.000 0.250 19 S C -1.781 172.779 174.600 -0.067 0.000 0.898 19 S CA -0.084 58.087 58.200 -0.048 0.000 1.100 19 S CB 0.837 64.034 63.200 -0.006 0.000 1.149 19 S HN -0.708 7.522 8.310 -0.133 0.000 0.540 20 E N -0.850 119.243 120.200 -0.178 0.000 2.393 20 E HA -0.455 3.655 4.350 -0.495 -0.056 0.169 20 E C -2.113 174.413 176.600 -0.124 0.000 1.591 20 E CA 1.190 57.486 56.400 -0.173 0.000 0.661 20 E CB -2.763 26.985 29.700 0.080 0.000 1.097 20 E HN -0.168 8.037 8.360 -0.257 0.000 0.356 21 T N -0.602 113.788 114.554 -0.273 0.000 2.909 21 T HA 0.538 4.978 4.350 -0.023 -0.103 0.299 21 T C -1.634 172.924 174.700 -0.237 0.000 1.073 21 T CA -0.911 61.101 62.100 -0.147 0.000 0.999 21 T CB 3.402 72.239 68.868 -0.052 0.000 1.098 21 T HN -0.521 7.439 8.240 -0.467 0.000 0.477 22 Y N 1.659 121.912 120.300 -0.079 0.000 2.409 22 Y HA 0.416 5.453 4.550 0.415 -0.238 0.339 22 Y C -0.997 174.935 175.900 0.055 0.000 1.033 22 Y CA -1.937 56.286 58.100 0.205 0.000 1.094 22 Y CB 2.783 41.398 38.460 0.258 0.000 1.210 22 Y HN 1.102 9.333 8.280 0.115 0.118 0.456 23 F N -1.307 118.991 119.950 0.579 0.000 2.577 23 F HA 0.488 5.431 4.527 0.435 -0.155 0.318 23 F C -1.258 174.566 175.800 0.042 0.000 1.065 23 F CA -1.973 56.234 58.000 0.345 0.000 0.929 23 F CB 4.446 43.541 39.000 0.160 0.000 1.237 23 F HN 0.102 8.917 8.300 0.857 0.000 0.468 24 Y N 1.215 121.472 120.300 -0.072 0.000 2.425 24 Y HA 0.425 4.666 4.550 -0.515 0.000 0.344 24 Y C -2.378 173.498 175.900 -0.039 0.000 0.969 24 Y CA -2.739 55.131 58.100 -0.384 0.000 1.052 24 Y CB 4.190 42.206 38.460 -0.740 0.000 1.215 24 Y HN 0.110 8.575 8.280 0.388 0.048 0.451 25 P HA -0.006 4.312 4.420 -0.171 0.000 0.271 25 P C -1.496 175.706 177.300 -0.163 0.000 1.233 25 P CA 0.146 63.067 63.100 -0.297 0.000 0.764 25 P CB -0.031 31.454 31.700 -0.358 0.000 0.825 26 C N 5.478 124.717 119.300 -0.102 0.000 2.376 26 C HA 0.413 4.891 4.460 0.030 0.000 0.335 26 C C 0.494 175.432 174.990 -0.087 0.000 1.229 26 C CA -3.013 55.954 59.018 -0.084 0.000 1.867 26 C CB 1.132 28.707 27.740 -0.276 0.000 2.319 26 C HN 0.152 8.301 8.230 -0.134 0.000 0.515 27 P HA 0.014 4.420 4.420 -0.024 0.000 0.226 27 P C -0.349 176.924 177.300 -0.046 0.000 1.153 27 P CA 1.495 64.580 63.100 -0.024 0.000 0.777 27 P CB -0.267 31.447 31.700 0.023 0.000 0.794 28 C N -6.692 112.559 119.300 -0.082 0.000 2.435 28 C HA 0.078 4.503 4.460 -0.058 0.000 0.279 28 C C 1.020 175.949 174.990 -0.101 0.000 1.321 28 C CA 0.062 59.026 59.018 -0.089 0.000 1.752 28 C CB -0.726 26.941 27.740 -0.122 0.000 1.959 28 C HN -0.077 8.040 8.230 -0.105 0.050 0.500 29 G N 1.061 109.781 108.800 -0.133 0.000 3.345 29 G HA2 -0.216 3.670 3.960 -0.123 0.000 0.199 29 G HA3 -0.216 3.653 3.960 -0.151 0.000 0.199 29 G C -1.248 173.499 174.900 -0.256 0.000 1.057 29 G CA -0.110 44.893 45.100 -0.161 0.000 0.865 29 G HN -0.439 7.746 8.290 -0.144 0.019 0.449 30 D N 1.926 122.176 120.400 -0.250 0.000 2.511 30 D HA 0.186 4.633 4.640 -0.321 0.000 0.276 30 D C -1.859 174.306 176.300 -0.225 0.000 1.220 30 D CA -0.931 52.911 54.000 -0.262 0.000 1.077 30 D CB 1.994 42.656 40.800 -0.229 0.000 1.126 30 D HN -0.612 7.623 8.370 -0.225 0.000 0.583 31 N N -2.244 116.360 118.700 -0.160 0.000 2.249 31 N HA 0.454 5.233 4.740 -0.105 -0.102 0.296 31 N C -0.342 175.198 175.510 0.050 0.000 1.051 31 N CA -0.604 52.413 53.050 -0.056 0.000 0.815 31 N CB 3.382 41.883 38.487 0.024 0.000 1.487 31 N HN -0.150 8.150 8.380 -0.133 0.000 0.475 32 F N 2.847 122.875 119.950 0.130 0.000 2.535 32 F HA -0.083 4.505 4.527 0.100 0.000 0.332 32 F C 0.171 176.087 175.800 0.193 0.000 1.208 32 F CA 2.097 60.185 58.000 0.147 0.000 1.330 32 F CB 1.272 40.365 39.000 0.154 0.000 1.167 32 F HN 0.597 8.945 8.300 0.212 0.080 0.597 33 S N -2.429 113.450 115.700 0.297 0.000 2.546 33 S HA 0.691 5.047 4.470 -0.529 -0.203 0.272 33 S C -1.631 172.926 174.600 -0.072 0.000 1.140 33 S CA -1.067 57.037 58.200 -0.160 0.000 0.920 33 S CB 3.412 66.499 63.200 -0.189 0.000 1.083 33 S HN 0.045 8.592 8.310 0.395 0.000 0.476 34 I N 1.924 122.392 120.570 -0.170 0.000 2.627 34 I HA 0.460 4.606 4.170 -0.040 0.000 0.288 34 I C -2.239 173.869 176.117 -0.015 0.000 1.202 34 I CA -0.473 60.796 61.300 -0.053 0.000 1.050 34 I CB 3.885 41.861 38.000 -0.042 0.000 1.264 34 I HN 0.902 8.786 8.210 -0.388 0.093 0.429 35 T N 6.180 120.733 114.554 -0.002 0.000 2.898 35 T HA 0.087 4.469 4.350 0.054 0.000 0.301 35 T C 0.693 175.478 174.700 0.142 0.000 1.049 35 T CA -0.064 62.071 62.100 0.058 0.000 1.095 35 T CB 1.208 70.097 68.868 0.034 0.000 0.976 35 T HN 0.101 8.331 8.240 -0.017 0.000 0.539 36 K N 2.910 123.460 120.400 0.251 0.000 2.103 36 K HA -0.412 4.204 4.320 0.493 0.000 0.207 36 K C 1.896 178.611 176.600 0.191 0.000 1.048 36 K CA 3.345 59.843 56.287 0.352 0.000 0.930 36 K CB -0.154 32.565 32.500 0.366 0.000 0.716 36 K HN 0.243 8.616 8.250 0.205 0.000 0.444 37 E N -1.834 118.436 120.200 0.116 0.000 2.110 37 E HA -0.328 4.297 4.350 0.089 -0.222 0.193 37 E C 1.652 178.275 176.600 0.038 0.000 0.988 37 E CA 3.281 59.726 56.400 0.075 0.000 0.804 37 E CB -0.494 29.238 29.700 0.054 0.000 0.745 37 E HN 0.316 8.730 8.360 0.109 0.012 0.458 38 D N -0.284 120.123 120.400 0.011 0.000 2.104 38 D HA -0.270 4.365 4.640 -0.009 0.000 0.194 38 D C 2.490 178.734 176.300 -0.094 0.000 0.994 38 D CA 3.401 57.383 54.000 -0.029 0.000 0.830 38 D CB -0.516 40.262 40.800 -0.036 0.000 0.959 38 D HN -0.791 7.489 8.370 0.027 0.106 0.452 39 L N -1.931 119.151 121.223 -0.235 0.000 2.083 39 L HA -0.344 3.694 4.340 -0.504 0.000 0.209 39 L C 2.355 179.019 176.870 -0.344 0.000 1.083 39 L CA 2.731 57.181 54.840 -0.649 0.000 0.752 39 L CB -0.184 40.948 42.059 -1.545 0.000 0.899 39 L HN -0.733 7.392 8.230 -0.175 0.000 0.433 40 E N -3.480 116.708 120.200 -0.020 0.000 2.204 40 E HA -0.347 4.135 4.350 0.220 0.000 0.194 40 E C 1.502 178.148 176.600 0.077 0.000 0.989 40 E CA 2.601 59.080 56.400 0.132 0.000 0.824 40 E CB -0.154 29.642 29.700 0.161 0.000 0.756 40 E HN -0.405 7.873 8.360 0.031 0.101 0.477 41 N N -4.583 114.139 118.700 0.037 0.000 2.387 41 N HA 0.040 4.802 4.740 0.037 0.000 0.176 41 N C 0.648 176.174 175.510 0.026 0.000 1.022 41 N CA 0.816 53.884 53.050 0.031 0.000 0.883 41 N CB 1.324 39.824 38.487 0.021 0.000 1.019 41 N HN -0.465 7.790 8.380 0.014 0.133 0.435 42 G N -2.868 105.949 108.800 0.027 0.000 2.935 42 G HA2 -0.164 3.831 3.960 0.059 0.000 0.213 42 G HA3 -0.164 3.801 3.960 0.008 0.000 0.213 42 G C -0.526 174.386 174.900 0.020 0.000 0.984 42 G CA -0.080 45.038 45.100 0.030 0.000 0.790 42 G HN 0.018 8.313 8.290 0.009 0.000 0.538 43 E N 2.864 123.065 120.200 0.002 0.000 1.896 43 E HA -0.136 4.222 4.350 0.014 0.000 0.276 43 E C -0.483 176.106 176.600 -0.018 0.000 1.171 43 E CA -0.175 56.224 56.400 -0.001 0.000 1.118 43 E CB -1.166 28.531 29.700 -0.005 0.000 1.077 43 E HN -0.167 8.190 8.360 -0.004 0.000 0.452 44 D N -0.462 119.948 120.400 0.018 0.000 2.706 44 D HA -0.023 4.599 4.640 -0.030 0.000 0.236 44 D C -1.250 175.077 176.300 0.045 0.000 1.231 44 D CA -0.981 53.035 54.000 0.026 0.000 0.828 44 D CB -0.050 40.788 40.800 0.064 0.000 1.015 44 D HN 0.104 8.455 8.370 0.018 0.030 0.484 45 V N -0.756 119.194 119.914 0.059 0.000 2.588 45 V HA 0.873 5.344 4.120 0.160 -0.255 0.304 45 V C -1.968 174.122 176.094 -0.007 0.000 1.042 45 V CA -2.383 59.979 62.300 0.103 0.000 0.877 45 V CB 3.361 35.321 31.823 0.228 0.000 0.996 45 V HN -0.696 7.410 8.190 0.026 0.100 0.425 46 A N 8.654 131.409 122.820 -0.109 0.000 2.330 46 A HA 0.565 4.926 4.320 0.068 0.000 0.327 46 A C -1.796 175.825 177.584 0.062 0.000 1.155 46 A CA -1.847 50.173 52.037 -0.029 0.000 0.803 46 A CB 3.285 22.280 19.000 -0.009 0.000 1.208 46 A HN 0.528 8.546 8.150 -0.219 0.000 0.477 47 T N 3.881 118.630 114.554 0.326 0.000 2.807 47 T HA 0.721 5.608 4.350 0.489 -0.244 0.279 47 T C -0.276 174.614 174.700 0.316 0.000 0.993 47 T CA -1.310 61.011 62.100 0.368 0.000 0.970 47 T CB 1.936 70.890 68.868 0.142 0.000 0.950 47 T HN 0.021 8.412 8.240 0.253 0.000 0.441 48 C N 5.867 125.201 119.300 0.058 0.000 2.452 48 C HA 0.314 4.593 4.460 -0.302 0.000 0.379 48 C C -0.774 174.137 174.990 -0.131 0.000 1.275 48 C CA -2.517 56.306 59.018 -0.326 0.000 2.056 48 C CB 1.273 28.545 27.740 -0.780 0.000 2.506 48 C HN 0.354 8.724 8.230 0.233 0.000 0.560 49 P HA 0.001 4.403 4.420 -0.030 0.000 0.245 49 P C -0.834 176.422 177.300 -0.074 0.000 1.212 49 P CA 1.407 64.473 63.100 -0.057 0.000 0.774 49 P CB 0.322 32.001 31.700 -0.034 0.000 0.999 50 S N -2.055 113.575 115.700 -0.117 0.000 2.738 50 S HA -0.045 4.379 4.470 -0.076 0.000 0.216 50 S C 1.234 175.777 174.600 -0.096 0.000 0.968 50 S CA 2.511 60.648 58.200 -0.104 0.000 0.879 50 S CB 0.839 63.962 63.200 -0.129 0.000 0.837 50 S HN -0.035 8.102 8.310 -0.167 0.072 0.622 51 C N -0.773 118.447 119.300 -0.132 0.000 2.446 51 C HA 0.076 4.496 4.460 -0.067 0.000 0.279 51 C C 0.104 175.058 174.990 -0.060 0.000 1.366 51 C CA 0.046 59.007 59.018 -0.096 0.000 1.763 51 C CB -0.497 27.171 27.740 -0.120 0.000 1.929 51 C HN 0.175 8.290 8.230 -0.191 0.000 0.509 52 S N -0.794 114.865 115.700 -0.069 0.000 3.812 52 S HA -0.440 4.219 4.470 -0.004 -0.192 0.341 52 S C -0.868 173.750 174.600 0.031 0.000 1.057 52 S CA 0.537 58.729 58.200 -0.012 0.000 1.015 52 S CB -1.864 61.332 63.200 -0.007 0.000 0.893 52 S HN -0.278 7.934 8.310 -0.121 0.026 0.476 53 L N -1.796 119.473 121.223 0.077 0.000 2.569 53 L HA 0.179 4.555 4.340 0.059 0.000 0.247 53 L C -1.331 175.639 176.870 0.167 0.000 1.135 53 L CA -0.925 53.997 54.840 0.136 0.000 0.812 53 L CB 2.231 44.395 42.059 0.175 0.000 1.431 53 L HN -0.816 7.426 8.230 0.019 0.000 0.499 54 I N -6.943 113.565 120.570 -0.102 0.000 2.608 54 I HA 1.045 5.194 4.170 -0.388 -0.212 0.295 54 I C -1.146 174.500 176.117 -0.785 0.000 1.049 54 I CA -2.314 58.669 61.300 -0.528 0.000 1.063 54 I CB 2.864 40.349 38.000 -0.859 0.000 1.248 54 I HN -0.170 7.992 8.210 -0.079 0.000 0.424 55 I N -3.683 116.352 120.570 -0.891 0.000 2.722 55 I HA 0.425 4.415 4.170 -0.299 0.000 0.295 55 I C -1.994 174.090 176.117 -0.055 0.000 1.161 55 I CA -1.809 59.176 61.300 -0.526 0.000 1.032 55 I CB 4.293 41.834 38.000 -0.764 0.000 1.244 55 I HN -0.163 7.565 8.210 -0.803 0.000 0.421 56 K N 4.666 125.236 120.400 0.283 0.000 2.172 56 K HA 0.628 5.386 4.320 0.356 -0.225 0.276 56 K C -0.826 175.774 176.600 -0.001 0.000 1.013 56 K CA -2.073 54.358 56.287 0.239 0.000 0.913 56 K CB 1.668 34.224 32.500 0.093 0.000 1.055 56 K HN -0.157 8.255 8.250 0.270 0.000 0.461 57 V N 6.680 126.549 119.914 -0.074 0.000 2.328 57 V HA 0.605 4.773 4.120 -0.233 -0.187 0.278 57 V C -0.440 175.580 176.094 -0.123 0.000 1.021 57 V CA -2.058 60.115 62.300 -0.211 0.000 0.838 57 V CB -0.131 31.418 31.823 -0.457 0.000 0.999 57 V HN 0.448 8.518 8.190 -0.029 0.103 0.447 58 I N 8.220 128.703 120.570 -0.145 0.000 2.396 58 I HA 0.269 4.195 4.170 -0.405 0.000 0.292 58 I C -1.415 174.617 176.117 -0.142 0.000 0.999 58 I CA -1.408 59.758 61.300 -0.224 0.000 1.310 58 I CB -0.332 37.574 38.000 -0.156 0.000 1.404 58 I HN 0.825 8.844 8.210 -0.123 0.118 0.496 59 Y N 2.761 122.890 120.300 -0.284 0.000 2.764 59 Y HA 0.237 4.705 4.550 -0.136 0.000 0.331 59 Y C -2.422 173.382 175.900 -0.161 0.000 1.280 59 Y CA -1.886 56.056 58.100 -0.262 0.000 1.065 59 Y CB 1.353 39.438 38.460 -0.624 0.000 1.319 59 Y HN -0.051 7.692 8.280 -0.896 0.000 0.453 60 D N 1.434 121.951 120.400 0.195 0.000 2.411 60 D HA 0.170 4.812 4.640 0.003 0.000 0.225 60 D C 0.558 177.020 176.300 0.269 0.000 1.156 60 D CA -0.797 53.294 54.000 0.152 0.000 0.874 60 D CB 0.090 40.993 40.800 0.171 0.000 1.034 60 D HN 0.121 8.727 8.370 0.394 0.000 0.502 61 K N 5.702 126.144 120.400 0.069 0.000 2.147 61 K HA -0.337 4.139 4.320 0.259 0.000 0.205 61 K C 1.904 178.598 176.600 0.156 0.000 1.049 61 K CA 3.211 59.572 56.287 0.124 0.000 0.936 61 K CB -0.054 32.434 32.500 -0.021 0.000 0.722 61 K HN 0.280 8.480 8.250 -0.084 0.000 0.446 62 D N -2.167 118.294 120.400 0.102 0.000 2.144 62 D HA -0.237 4.440 4.640 0.063 0.000 0.200 62 D C 0.945 177.304 176.300 0.098 0.000 0.978 62 D CA 3.037 57.084 54.000 0.078 0.000 0.833 62 D CB 0.127 40.953 40.800 0.044 0.000 0.961 62 D HN -0.491 8.048 8.370 0.071 -0.126 0.470 63 Q N -2.614 117.273 119.800 0.145 0.000 2.062 63 Q HA -0.203 4.162 4.340 0.041 0.000 0.196 63 Q C 2.113 178.160 176.000 0.078 0.000 0.967 63 Q CA 2.331 58.191 55.803 0.095 0.000 0.832 63 Q CB 0.561 29.352 28.738 0.090 0.000 0.899 63 Q HN -0.809 7.610 8.270 0.186 -0.037 0.442 64 F N -1.207 118.765 119.950 0.037 0.000 2.134 64 F HA -0.281 4.239 4.527 -0.012 0.000 0.299 64 F C 1.520 177.330 175.800 0.016 0.000 1.097 64 F CA 3.670 61.678 58.000 0.013 0.000 1.264 64 F CB 0.510 39.516 39.000 0.010 0.000 1.001 64 F HN -0.017 8.637 8.300 0.589 0.000 0.479 65 V N -0.948 119.095 119.914 0.216 0.000 2.229 65 V HA -0.125 4.063 4.120 0.112 0.000 0.245 65 V C -1.156 174.978 176.094 0.068 0.000 1.243 65 V CA 0.695 63.067 62.300 0.120 0.000 1.176 65 V CB -1.526 30.357 31.823 0.100 0.000 1.323 65 V HN -0.127 8.104 8.190 0.254 0.111 0.499 66 S N 5.991 121.717 115.700 0.043 0.000 2.505 66 S HA 0.158 4.641 4.470 0.021 0.000 0.280 66 S C 0.223 174.833 174.600 0.016 0.000 1.197 66 S CA -0.951 57.260 58.200 0.019 0.000 1.138 66 S CB 0.510 63.708 63.200 -0.004 0.000 1.010 66 S HN -0.529 7.782 8.310 0.044 0.026 0.480 67 G N 3.950 112.761 108.800 0.017 0.000 2.454 67 G HA2 -0.102 3.868 3.960 0.016 0.000 0.214 67 G HA3 -0.102 3.867 3.960 0.014 0.000 0.214 67 G C -0.125 174.780 174.900 0.009 0.000 1.217 67 G CA 0.878 45.987 45.100 0.014 0.000 0.799 67 G HN 0.372 8.674 8.290 0.020 0.000 0.538 68 E N -0.861 119.343 120.200 0.007 0.000 2.989 68 E HA 0.164 4.516 4.350 0.003 0.000 0.207 68 E C -1.834 174.767 176.600 0.002 0.000 0.989 68 E CA -0.297 56.106 56.400 0.004 0.000 1.186 68 E CB 0.252 29.954 29.700 0.004 0.000 1.141 68 E HN 0.086 8.450 8.360 0.008 0.000 0.454 69 T N 0.436 114.990 114.554 0.000 0.000 3.078 69 T HA 0.212 4.560 4.350 -0.003 0.000 0.328 69 T C -1.550 173.144 174.700 -0.009 0.000 0.987 69 T CA -0.527 61.571 62.100 -0.003 0.000 1.049 69 T CB 0.977 69.845 68.868 -0.000 0.000 1.011 69 T HN -0.497 7.683 8.240 0.001 0.061 0.463 70 V N 7.106 127.013 119.914 -0.011 0.000 2.408 70 V HA 0.328 4.434 4.120 -0.024 0.000 0.267 70 V C -1.061 175.019 176.094 -0.024 0.000 1.047 70 V CA -2.591 59.698 62.300 -0.019 0.000 0.937 70 V CB 0.938 32.753 31.823 -0.014 0.000 0.999 70 V HN 0.229 8.414 8.190 -0.008 0.000 0.472 71 P HA 0.090 4.492 4.420 -0.031 0.000 0.272 71 P C -1.676 175.602 177.300 -0.037 0.000 1.248 71 P CA -0.208 62.867 63.100 -0.041 0.000 0.799 71 P CB 0.556 32.216 31.700 -0.068 0.000 0.997 72 A N -0.280 122.520 122.820 -0.034 0.000 2.384 72 A HA 0.433 4.738 4.320 -0.025 0.000 0.312 72 A C -2.368 175.197 177.584 -0.032 0.000 1.113 72 A CA -1.807 50.213 52.037 -0.027 0.000 0.779 72 A CB 0.826 19.816 19.000 -0.017 0.000 1.307 72 A HN -0.059 8.071 8.150 -0.034 0.000 0.436 73 P HA 0.119 4.516 4.420 -0.037 0.000 0.274 73 P C -1.465 175.826 177.300 -0.016 0.000 1.231 73 P CA -0.356 62.729 63.100 -0.025 0.000 0.790 73 P CB 0.913 32.605 31.700 -0.014 0.000 0.951 74 S N 2.038 117.730 115.700 -0.014 0.000 2.461 74 S HA 0.141 4.610 4.470 -0.002 0.000 0.216 74 S C -0.934 173.668 174.600 0.004 0.000 1.201 74 S CA 0.165 58.363 58.200 -0.004 0.000 1.171 74 S CB 0.324 63.522 63.200 -0.004 0.000 1.169 74 S HN 0.006 8.305 8.310 -0.019 0.000 0.456 75 A N 3.964 126.788 122.820 0.007 0.000 6.647 75 A HA -0.226 4.101 4.320 0.013 0.000 0.236 75 A C -2.133 175.462 177.584 0.018 0.000 2.220 75 A CA 0.169 52.214 52.037 0.013 0.000 0.695 75 A CB -0.209 18.801 19.000 0.017 0.000 0.942 75 A HN 0.110 8.263 8.150 0.005 0.000 0.371 76 N N 0.101 118.815 118.700 0.024 0.000 2.262 76 N HA 0.085 4.846 4.740 0.035 0.000 0.295 76 N C -1.889 173.644 175.510 0.038 0.000 1.161 76 N CA -0.748 52.322 53.050 0.032 0.000 0.767 76 N CB 1.422 39.927 38.487 0.029 0.000 1.499 76 N HN -0.006 8.387 8.380 0.022 0.000 0.476 77 K N 0.029 120.459 120.400 0.050 0.000 2.471 77 K HA 0.261 4.608 4.320 0.044 0.000 0.252 77 K C -0.941 175.690 176.600 0.051 0.000 0.938 77 K CA -0.349 55.970 56.287 0.053 0.000 0.796 77 K CB 1.116 33.658 32.500 0.069 0.000 1.161 77 K HN 0.090 8.374 8.250 0.057 0.000 0.425 78 E N 4.243 124.466 120.200 0.039 0.000 2.675 78 E HA 0.173 4.543 4.350 0.033 0.000 0.236 78 E C -0.381 176.234 176.600 0.024 0.000 1.059 78 E CA 0.414 56.831 56.400 0.030 0.000 0.775 78 E CB 0.360 30.072 29.700 0.021 0.000 1.356 78 E HN 0.337 8.718 8.360 0.035 0.000 0.403 79 L N 0.149 121.389 121.223 0.028 0.000 3.347 79 L HA 0.492 4.841 4.340 0.014 0.000 0.306 79 L C -0.195 176.682 176.870 0.013 0.000 1.301 79 L CA -0.394 54.458 54.840 0.021 0.000 0.985 79 L CB -0.034 42.042 42.059 0.028 0.000 1.400 79 L HN -0.077 8.175 8.230 0.036 0.000 0.601 80 V N 3.378 123.295 119.914 0.006 0.000 2.229 80 V HA -0.019 4.097 4.120 -0.006 0.000 0.245 80 V C -0.326 175.757 176.094 -0.018 0.000 1.243 80 V CA 0.869 63.164 62.300 -0.008 0.000 1.176 80 V CB -1.037 30.775 31.823 -0.017 0.000 1.323 80 V HN -0.169 8.026 8.190 0.008 0.000 0.499 81 K N 4.172 124.561 120.400 -0.017 0.000 3.054 81 K HA 0.177 4.480 4.320 -0.029 0.000 0.203 81 K C -0.907 175.677 176.600 -0.025 0.000 1.126 81 K CA -0.198 56.076 56.287 -0.023 0.000 1.023 81 K CB 1.230 33.720 32.500 -0.017 0.000 0.722 81 K HN 0.004 8.219 8.250 -0.013 0.028 0.441 82 L N 1.783 122.990 121.223 -0.026 0.000 2.302 82 L HA 0.145 4.473 4.340 -0.021 0.000 0.285 82 L C -0.872 175.988 176.870 -0.016 0.000 1.090 82 L CA -0.432 54.395 54.840 -0.021 0.000 0.866 82 L CB 0.064 42.108 42.059 -0.024 0.000 1.244 82 L HN -0.338 7.875 8.230 -0.027 0.000 0.435 83 E N 4.522 124.703 120.200 -0.032 0.000 2.204 83 E HA 0.237 4.532 4.350 -0.091 0.000 0.276 83 E C -1.090 175.482 176.600 -0.047 0.000 0.974 83 E CA -0.648 55.705 56.400 -0.078 0.000 0.815 83 E CB 1.483 31.114 29.700 -0.114 0.000 1.119 83 E HN 0.333 8.673 8.360 -0.032 0.000 0.393 84 H N 0.000 119.041 119.070 -0.048 0.000 2.539 84 H HA 0.000 4.530 4.556 -0.043 0.000 0.296 84 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 84 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 84 H HN 0.000 7.988 8.280 -0.486 0.000 0.496