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 2awt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADEKPKEGV KTENNDHINL KVAGQDGSVV QFKIKRHTPL SKLMKAYCER DATA SEQUENCE QGLSMRQIRF RFDGQPINET DTPAQLEMED EDTIDVFQQQ TGGVY 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 1.477 124.299 122.820 0.003 0.000 2.363 2 A HA 0.265 4.587 4.320 0.004 0.000 0.270 2 A C -1.140 176.446 177.584 0.004 0.000 1.121 2 A CA -0.152 51.887 52.037 0.003 0.000 0.800 2 A CB 0.295 19.297 19.000 0.003 0.000 1.052 2 A HN 0.230 8.381 8.150 0.003 0.000 0.493 3 D N 0.925 121.328 120.400 0.004 0.000 2.759 3 D HA 0.081 4.724 4.640 0.004 0.000 0.321 3 D C -1.073 175.230 176.300 0.005 0.000 1.267 3 D CA -0.554 53.449 54.000 0.005 0.000 0.933 3 D CB 2.082 42.885 40.800 0.006 0.000 1.431 3 D HN 0.086 8.459 8.370 0.004 0.000 0.504 4 E N -0.070 120.133 120.200 0.005 0.000 2.374 4 E HA 0.154 4.507 4.350 0.004 0.000 0.260 4 E C -0.596 176.007 176.600 0.005 0.000 1.101 4 E CA -0.064 56.339 56.400 0.005 0.000 0.907 4 E CB 0.952 30.655 29.700 0.005 0.000 1.014 4 E HN -0.148 8.215 8.360 0.005 0.000 0.427 5 K N 0.859 121.261 120.400 0.004 0.000 3.098 5 K HA 0.265 4.587 4.320 0.004 0.000 0.170 5 K C -2.396 174.205 176.600 0.003 0.000 1.106 5 K CA -1.369 54.920 56.287 0.004 0.000 0.864 5 K CB 0.457 32.959 32.500 0.004 0.000 1.047 5 K HN 0.046 8.298 8.250 0.004 0.000 0.609 6 P HA -0.019 4.402 4.420 0.001 0.000 0.269 6 P C -0.671 176.628 177.300 -0.001 0.000 1.263 6 P CA -0.149 62.952 63.100 0.001 0.000 0.813 6 P CB 0.090 31.790 31.700 0.001 0.000 0.868 7 K N 5.460 125.860 120.400 -0.000 0.000 3.045 7 K HA 0.206 4.523 4.320 -0.005 0.000 0.214 7 K C -0.839 175.761 176.600 -0.001 0.000 1.213 7 K CA -0.086 56.200 56.287 -0.001 0.000 1.111 7 K CB -0.258 32.242 32.500 0.001 0.000 1.454 7 K HN 0.308 8.558 8.250 0.001 0.000 0.498 8 E N -0.090 120.109 120.200 -0.002 0.000 2.316 8 E HA 0.148 4.499 4.350 0.002 0.000 0.258 8 E C -0.203 176.395 176.600 -0.002 0.000 0.952 8 E CA -1.299 55.101 56.400 -0.000 0.000 0.818 8 E CB 1.473 31.173 29.700 0.001 0.000 1.260 8 E HN -0.325 7.980 8.360 -0.003 0.053 0.416 9 G N 0.596 109.396 108.800 0.001 0.000 2.333 9 G HA2 0.263 4.222 3.960 -0.002 0.000 0.290 9 G HA3 0.263 4.226 3.960 0.004 0.000 0.290 9 G C -0.925 173.975 174.900 -0.001 0.000 1.150 9 G CA -0.104 44.997 45.100 0.001 0.000 0.895 9 G HN 0.283 8.575 8.290 0.003 0.000 0.444 10 V N -0.725 119.186 119.914 -0.004 0.000 3.188 10 V HA 0.449 4.568 4.120 -0.002 0.000 0.305 10 V C -0.809 175.280 176.094 -0.007 0.000 1.232 10 V CA -1.875 60.422 62.300 -0.005 0.000 1.043 10 V CB 2.652 34.471 31.823 -0.006 0.000 1.068 10 V HN 0.032 8.218 8.190 -0.007 0.000 0.439 11 K N 2.052 122.448 120.400 -0.007 0.000 2.139 11 K HA 0.505 4.819 4.320 -0.009 0.000 0.243 11 K C -0.839 175.755 176.600 -0.010 0.000 0.983 11 K CA -0.665 55.618 56.287 -0.008 0.000 0.890 11 K CB 0.686 33.182 32.500 -0.007 0.000 1.090 11 K HN 0.246 8.493 8.250 -0.005 0.000 0.445 12 T N -2.239 112.308 114.554 -0.011 0.000 2.762 12 T HA 0.069 4.416 4.350 -0.005 0.000 0.301 12 T C -0.685 174.012 174.700 -0.006 0.000 1.299 12 T CA -1.226 60.869 62.100 -0.009 0.000 1.005 12 T CB 1.374 70.234 68.868 -0.014 0.000 1.377 12 T HN -0.457 7.775 8.240 -0.012 0.000 0.504 13 E N -0.679 119.522 120.200 0.001 0.000 2.461 13 E HA -0.171 4.178 4.350 -0.001 0.000 0.263 13 E C -0.476 176.126 176.600 0.003 0.000 1.143 13 E CA 0.196 56.598 56.400 0.003 0.000 0.994 13 E CB 0.667 30.374 29.700 0.012 0.000 0.973 13 E HN 0.145 8.508 8.360 0.005 0.000 0.457 14 N N 2.448 121.149 118.700 0.001 0.000 2.527 14 N HA -0.003 4.737 4.740 0.000 0.000 0.236 14 N C -0.853 174.667 175.510 0.016 0.000 0.999 14 N CA 0.145 53.195 53.050 0.000 0.000 0.935 14 N CB 0.590 39.067 38.487 -0.018 0.000 1.132 14 N HN 0.299 8.679 8.380 -0.001 0.000 0.511 15 N N 3.409 122.127 118.700 0.030 0.000 2.187 15 N HA -0.092 4.669 4.740 0.036 0.000 0.190 15 N C -0.689 174.849 175.510 0.046 0.000 1.052 15 N CA 1.267 54.343 53.050 0.043 0.000 0.863 15 N CB 0.734 39.260 38.487 0.065 0.000 1.041 15 N HN 0.320 8.718 8.380 0.029 0.000 0.447 16 D N -1.558 118.878 120.400 0.060 0.000 2.727 16 D HA 0.214 4.897 4.640 0.071 0.000 0.264 16 D C -2.249 174.136 176.300 0.142 0.000 1.101 16 D CA -0.840 53.206 54.000 0.077 0.000 1.122 16 D CB 3.240 44.073 40.800 0.055 0.000 1.390 16 D HN -0.195 8.211 8.370 0.061 0.000 0.606 17 H N -0.416 118.654 119.070 0.001 0.000 3.093 17 H HA 0.170 4.865 4.556 -0.000 -0.138 0.311 17 H C -1.600 173.727 175.328 -0.003 0.000 1.294 17 H CA -0.570 55.477 56.048 -0.001 0.000 1.628 17 H CB 0.952 30.712 29.762 -0.003 0.000 1.874 17 H HN 0.003 8.348 8.280 0.110 0.000 0.574 18 I N 1.694 122.165 120.570 -0.166 0.000 3.619 18 I HA 0.454 4.491 4.170 -0.222 0.000 0.284 18 I C -2.410 173.559 176.117 -0.246 0.000 1.240 18 I CA -2.081 59.098 61.300 -0.202 0.000 1.016 18 I CB 2.629 40.573 38.000 -0.094 0.000 1.374 18 I HN 0.813 9.000 8.210 -0.039 0.000 0.553 19 N N -1.957 116.654 118.700 -0.150 0.000 2.240 19 N HA 0.446 5.132 4.740 -0.091 0.000 0.302 19 N C -1.498 173.994 175.510 -0.031 0.000 1.106 19 N CA -0.464 52.530 53.050 -0.093 0.000 0.778 19 N CB 3.190 41.623 38.487 -0.089 0.000 1.431 19 N HN -0.066 8.241 8.380 -0.122 0.000 0.479 20 L N 0.304 121.542 121.223 0.024 0.000 2.469 20 L HA 0.518 5.033 4.340 0.036 -0.154 0.256 20 L C -1.900 175.038 176.870 0.113 0.000 1.006 20 L CA -0.849 54.026 54.840 0.059 0.000 0.832 20 L CB 5.281 47.372 42.059 0.054 0.000 1.421 20 L HN 0.348 8.602 8.230 0.040 0.000 0.410 21 K N 0.910 121.393 120.400 0.140 0.000 2.613 21 K HA 0.417 4.984 4.320 0.158 -0.153 0.248 21 K C -1.413 175.305 176.600 0.197 0.000 0.959 21 K CA -0.645 55.734 56.287 0.155 0.000 0.855 21 K CB 2.796 35.368 32.500 0.119 0.000 1.143 21 K HN -0.054 8.280 8.250 0.139 0.000 0.437 22 V N 5.121 125.163 119.914 0.212 0.000 2.223 22 V HA 0.046 4.305 4.120 0.231 0.000 0.249 22 V C -0.499 175.659 176.094 0.106 0.000 1.233 22 V CA -1.591 60.830 62.300 0.200 0.000 1.131 22 V CB -1.082 30.895 31.823 0.256 0.000 1.298 22 V HN 0.852 9.165 8.190 0.204 0.000 0.498 23 A N 8.977 131.842 122.820 0.076 0.000 2.666 23 A HA 0.136 4.484 4.320 0.047 0.000 0.301 23 A C -0.523 177.033 177.584 -0.047 0.000 1.470 23 A CA -0.837 51.219 52.037 0.032 0.000 1.159 23 A CB -0.993 18.034 19.000 0.044 0.000 1.116 23 A HN -0.317 7.895 8.150 0.104 0.000 0.548 24 G N 3.113 111.870 108.800 -0.073 0.000 2.457 24 G HA2 0.126 4.202 3.960 -0.224 0.000 0.316 24 G HA3 0.126 4.125 3.960 -0.173 -0.143 0.316 24 G C 0.200 174.907 174.900 -0.321 0.000 1.030 24 G CA -0.905 44.080 45.100 -0.191 0.000 1.073 24 G HN -0.282 7.909 8.290 -0.012 0.091 0.430 25 Q N 6.374 125.910 119.800 -0.440 0.000 2.234 25 Q HA -0.322 3.606 4.340 -0.686 0.000 0.206 25 Q C 0.183 175.430 176.000 -1.254 0.000 0.980 25 Q CA 2.699 58.059 55.803 -0.739 0.000 0.869 25 Q CB -0.170 28.257 28.738 -0.519 0.000 0.912 25 Q HN -0.087 7.975 8.270 -0.348 0.000 0.436 26 D N -1.956 117.908 120.400 -0.893 0.000 2.336 26 D HA 0.093 4.283 4.640 -0.750 0.000 0.228 26 D C -0.608 175.474 176.300 -0.363 0.000 1.120 26 D CA 0.506 54.074 54.000 -0.720 0.000 0.839 26 D CB -0.250 40.081 40.800 -0.780 0.000 0.932 26 D HN -0.067 7.817 8.370 -0.751 0.036 0.509 27 G N -3.328 105.300 108.800 -0.288 0.000 3.410 27 G HA2 0.254 4.392 3.960 0.047 0.000 0.127 27 G HA3 0.254 4.312 3.960 -0.067 -0.138 0.127 27 G C -2.122 172.848 174.900 0.117 0.000 1.332 27 G CA 0.599 45.683 45.100 -0.028 0.000 1.156 27 G HN -0.182 7.628 8.290 -0.466 0.200 0.591 28 S N -2.730 113.006 115.700 0.060 0.000 2.622 28 S HA 0.045 4.612 4.470 0.162 0.000 0.275 28 S C -1.642 173.011 174.600 0.088 0.000 1.112 28 S CA -0.617 57.652 58.200 0.114 0.000 0.837 28 S CB 2.358 65.632 63.200 0.123 0.000 1.082 28 S HN -0.426 7.880 8.310 -0.006 0.000 0.456 29 V N 3.868 123.837 119.914 0.091 0.000 2.546 29 V HA 0.244 4.650 4.120 0.084 -0.236 0.284 29 V C -1.045 175.109 176.094 0.102 0.000 1.050 29 V CA -1.193 61.160 62.300 0.088 0.000 0.981 29 V CB 1.077 32.947 31.823 0.077 0.000 0.990 29 V HN 0.203 8.452 8.190 0.098 0.000 0.474 30 V N 8.196 128.182 119.914 0.120 0.000 2.686 30 V HA 0.277 4.461 4.120 0.107 0.000 0.306 30 V C -1.711 174.481 176.094 0.164 0.000 1.065 30 V CA -1.003 61.374 62.300 0.130 0.000 0.894 30 V CB 3.330 35.222 31.823 0.116 0.000 1.004 30 V HN 0.116 8.269 8.190 0.128 0.114 0.424 31 Q N 5.637 125.520 119.800 0.139 0.000 2.235 31 Q HA 0.453 5.027 4.340 0.149 -0.144 0.250 31 Q C -0.655 175.446 176.000 0.168 0.000 0.909 31 Q CA -0.117 55.763 55.803 0.127 0.000 0.910 31 Q CB 1.805 30.570 28.738 0.045 0.000 1.223 31 Q HN 0.309 8.638 8.270 0.097 0.000 0.432 32 F N 2.148 122.099 119.950 0.002 0.000 2.711 32 F HA 0.261 4.784 4.527 -0.007 0.000 0.313 32 F C -2.699 173.102 175.800 0.001 0.000 1.141 32 F CA -0.664 57.333 58.000 -0.005 0.000 0.941 32 F CB 5.110 44.099 39.000 -0.019 0.000 1.349 32 F HN 0.389 8.816 8.300 0.212 0.000 0.464 33 K N 0.757 121.270 120.400 0.188 0.000 2.318 33 K HA 0.506 4.976 4.320 0.080 -0.103 0.249 33 K C -2.011 174.709 176.600 0.200 0.000 0.942 33 K CA -1.690 54.688 56.287 0.151 0.000 0.808 33 K CB 2.583 35.203 32.500 0.199 0.000 1.189 33 K HN 0.036 8.381 8.250 0.159 0.000 0.428 34 I N 0.644 121.298 120.570 0.140 0.000 3.093 34 I HA 0.264 4.508 4.170 0.124 0.000 0.308 34 I C -2.294 173.880 176.117 0.094 0.000 1.303 34 I CA -1.089 60.275 61.300 0.106 0.000 0.975 34 I CB 4.421 42.447 38.000 0.042 0.000 1.286 34 I HN -0.191 8.070 8.210 0.084 0.000 0.459 35 K N 3.595 124.034 120.400 0.065 0.000 2.179 35 K HA 0.167 4.573 4.320 0.093 -0.031 0.238 35 K C 0.026 176.645 176.600 0.031 0.000 1.033 35 K CA -0.229 56.094 56.287 0.060 0.000 0.926 35 K CB 0.839 33.366 32.500 0.045 0.000 1.151 35 K HN 0.057 8.333 8.250 0.043 0.000 0.492 36 R N -0.914 119.612 120.500 0.045 0.000 2.064 36 R HA -0.286 4.065 4.340 0.019 0.000 0.228 36 R C 0.890 177.238 176.300 0.080 0.000 1.144 36 R CA 2.828 58.955 56.100 0.045 0.000 0.932 36 R CB 0.180 30.510 30.300 0.049 0.000 0.833 36 R HN 0.280 8.584 8.270 0.056 0.000 0.429 37 H N -0.430 118.633 119.070 -0.010 0.000 2.882 37 H HA 0.131 4.674 4.556 -0.020 0.000 0.258 37 H C -1.345 173.975 175.328 -0.013 0.000 1.579 37 H CA -0.819 55.221 56.048 -0.014 0.000 1.340 37 H CB -1.058 28.698 29.762 -0.010 0.000 1.645 37 H HN -0.137 8.240 8.280 0.161 0.000 0.541 38 T N 6.997 121.460 114.554 -0.152 0.000 2.971 38 T HA 0.336 4.495 4.350 -0.318 0.000 0.304 38 T C -2.323 172.290 174.700 -0.145 0.000 1.038 38 T CA -2.114 59.867 62.100 -0.198 0.000 1.007 38 T CB 2.610 71.417 68.868 -0.101 0.000 1.055 38 T HN -0.600 7.614 8.240 -0.043 0.000 0.451 39 P HA 0.179 4.551 4.420 -0.081 0.000 0.269 39 P C 0.375 177.619 177.300 -0.093 0.000 1.263 39 P CA -0.460 62.581 63.100 -0.099 0.000 0.813 39 P CB 0.684 32.333 31.700 -0.086 0.000 0.868 40 L N 4.121 125.278 121.223 -0.109 0.000 2.189 40 L HA -0.451 3.790 4.340 -0.165 0.000 0.214 40 L C 2.071 178.880 176.870 -0.101 0.000 1.097 40 L CA 2.681 57.430 54.840 -0.151 0.000 0.764 40 L CB -0.640 41.279 42.059 -0.233 0.000 0.900 40 L HN 0.402 8.570 8.230 -0.103 0.000 0.436 41 S N -0.498 115.166 115.700 -0.061 0.000 2.372 41 S HA -0.425 4.042 4.470 -0.004 0.000 0.227 41 S C 1.122 175.708 174.600 -0.023 0.000 1.044 41 S CA 3.919 62.104 58.200 -0.025 0.000 1.050 41 S CB -0.330 62.859 63.200 -0.017 0.000 0.901 41 S HN 0.103 8.336 8.310 -0.062 0.040 0.447 42 K N 0.399 120.775 120.400 -0.040 0.000 2.160 42 K HA -0.318 3.988 4.320 -0.023 0.000 0.206 42 K C 2.271 178.842 176.600 -0.049 0.000 1.047 42 K CA 2.576 58.841 56.287 -0.037 0.000 0.930 42 K CB -0.757 31.718 32.500 -0.042 0.000 0.720 42 K HN -0.372 7.845 8.250 -0.051 0.003 0.450 43 L N -1.353 119.825 121.223 -0.076 0.000 2.109 43 L HA -0.188 4.028 4.340 -0.207 0.000 0.207 43 L C 1.666 178.520 176.870 -0.026 0.000 1.086 43 L CA 2.623 57.383 54.840 -0.133 0.000 0.760 43 L CB -0.142 41.810 42.059 -0.178 0.000 0.910 43 L HN -0.118 7.917 8.230 -0.079 0.148 0.437 44 M N -0.953 118.680 119.600 0.055 0.000 2.059 44 M HA -0.522 4.104 4.480 0.243 0.000 0.259 44 M C 2.063 178.426 176.300 0.104 0.000 1.072 44 M CA 4.149 59.531 55.300 0.135 0.000 1.117 44 M CB -0.638 32.026 32.600 0.107 0.000 1.320 44 M HN -0.751 7.453 8.290 0.020 0.098 0.408 45 K N -2.102 118.329 120.400 0.052 0.000 2.044 45 K HA -0.351 3.995 4.320 0.044 0.000 0.210 45 K C 2.265 178.895 176.600 0.049 0.000 1.049 45 K CA 2.899 59.211 56.287 0.041 0.000 0.927 45 K CB -0.455 32.058 32.500 0.021 0.000 0.713 45 K HN -0.306 7.964 8.250 0.034 0.000 0.443 46 A N -1.168 121.666 122.820 0.024 0.000 1.908 46 A HA -0.236 4.098 4.320 0.023 0.000 0.218 46 A C 2.193 179.805 177.584 0.046 0.000 1.181 46 A CA 2.811 54.853 52.037 0.008 0.000 0.627 46 A CB -0.879 18.087 19.000 -0.056 0.000 0.818 46 A HN -0.673 7.478 8.150 0.004 0.002 0.445 47 Y N -0.747 119.515 120.300 -0.063 0.000 2.053 47 Y HA -0.441 4.076 4.550 -0.055 0.000 0.277 47 Y C 1.598 177.489 175.900 -0.014 0.000 1.159 47 Y CA 2.503 60.575 58.100 -0.046 0.000 1.125 47 Y CB -0.474 37.961 38.460 -0.042 0.000 0.969 47 Y HN -0.457 7.805 8.280 0.115 0.087 0.492 48 C N -1.232 118.192 119.300 0.207 0.000 2.401 48 C HA -0.615 3.944 4.460 0.079 -0.052 0.276 48 C C 1.724 176.770 174.990 0.093 0.000 1.233 48 C CA 3.348 62.427 59.018 0.102 0.000 1.753 48 C CB -0.487 27.284 27.740 0.052 0.000 2.029 48 C HN -0.434 7.909 8.230 0.189 0.000 0.478 49 E N -1.558 118.692 120.200 0.083 0.000 2.130 49 E HA -0.311 4.069 4.350 0.050 0.000 0.196 49 E C 1.842 178.484 176.600 0.070 0.000 0.998 49 E CA 2.599 59.036 56.400 0.062 0.000 0.806 49 E CB -0.387 29.343 29.700 0.050 0.000 0.738 49 E HN -0.536 7.797 8.360 0.085 0.077 0.459 50 R N -2.125 118.433 120.500 0.096 0.000 2.048 50 R HA 0.029 4.413 4.340 0.073 0.000 0.221 50 R C 1.310 177.677 176.300 0.112 0.000 1.174 50 R CA 1.432 57.590 56.100 0.096 0.000 0.971 50 R CB 1.258 31.613 30.300 0.092 0.000 0.863 50 R HN -0.412 7.799 8.270 0.118 0.129 0.439 51 Q N -1.190 118.714 119.800 0.173 0.000 2.849 51 Q HA 0.197 4.592 4.340 0.092 0.000 0.289 51 Q C -0.336 175.712 176.000 0.080 0.000 1.012 51 Q CA -1.191 54.694 55.803 0.136 0.000 0.899 51 Q CB 1.482 30.331 28.738 0.185 0.000 1.235 51 Q HN 0.200 8.625 8.270 0.258 0.000 0.457 52 G N 1.973 110.806 108.800 0.054 0.000 3.102 52 G HA2 0.029 3.993 3.960 0.007 0.000 0.264 52 G HA3 0.029 4.025 3.960 0.024 -0.022 0.264 52 G C -0.282 174.616 174.900 -0.004 0.000 0.788 52 G CA 0.281 45.392 45.100 0.019 0.000 2.029 52 G HN 0.111 8.437 8.290 0.060 0.000 0.608 53 L N -0.988 120.218 121.223 -0.027 0.000 2.575 53 L HA 0.304 4.634 4.340 -0.016 0.000 0.228 53 L C -0.579 176.260 176.870 -0.052 0.000 1.075 53 L CA -0.086 54.735 54.840 -0.031 0.000 0.867 53 L CB 0.839 42.882 42.059 -0.026 0.000 1.097 53 L HN -0.333 7.815 8.230 -0.046 0.055 0.485 54 S N -1.410 114.238 115.700 -0.087 0.000 2.689 54 S HA 0.261 4.695 4.470 -0.061 0.000 0.151 54 S C -0.532 173.994 174.600 -0.123 0.000 1.155 54 S CA 0.403 58.546 58.200 -0.094 0.000 1.144 54 S CB 1.003 64.140 63.200 -0.105 0.000 1.526 54 S HN -0.516 7.729 8.310 -0.109 0.000 0.419 55 M N 1.343 120.895 119.600 -0.081 0.000 2.435 55 M HA 0.063 4.477 4.480 -0.109 0.000 0.265 55 M C 0.774 177.047 176.300 -0.045 0.000 1.104 55 M CA 2.247 57.505 55.300 -0.069 0.000 1.140 55 M CB 0.144 32.726 32.600 -0.031 0.000 1.372 55 M HN -0.075 8.181 8.290 -0.055 0.000 0.456 56 R N -1.025 119.454 120.500 -0.035 0.000 2.317 56 R HA -0.012 4.321 4.340 -0.012 0.000 0.208 56 R C -0.263 176.024 176.300 -0.021 0.000 0.914 56 R CA 0.678 56.766 56.100 -0.020 0.000 1.060 56 R CB -0.047 30.246 30.300 -0.012 0.000 1.015 56 R HN -0.033 8.215 8.270 -0.037 0.000 0.498 57 Q N -1.771 118.007 119.800 -0.037 0.000 2.165 57 Q HA 0.089 4.425 4.340 -0.007 0.000 0.245 57 Q C -1.850 174.123 176.000 -0.046 0.000 0.841 57 Q CA -1.288 54.500 55.803 -0.025 0.000 1.078 57 Q CB 0.632 29.360 28.738 -0.017 0.000 1.169 57 Q HN -0.291 7.764 8.270 -0.057 0.180 0.475 58 I N -0.686 119.846 120.570 -0.063 0.000 2.359 58 I HA 0.450 4.671 4.170 -0.151 -0.142 0.294 58 I C 0.062 176.156 176.117 -0.038 0.000 0.987 58 I CA -1.677 59.562 61.300 -0.101 0.000 1.225 58 I CB 0.003 37.931 38.000 -0.120 0.000 1.366 58 I HN -0.646 7.466 8.210 -0.045 0.072 0.466 59 R N 5.866 126.324 120.500 -0.070 0.000 2.631 59 R HA 0.274 4.659 4.340 0.075 0.000 0.289 59 R C -1.762 174.533 176.300 -0.009 0.000 1.303 59 R CA -1.252 54.855 56.100 0.011 0.000 0.989 59 R CB 1.887 32.200 30.300 0.021 0.000 1.208 59 R HN 0.184 8.365 8.270 -0.149 0.000 0.461 60 F N 4.680 124.657 119.950 0.045 0.000 2.506 60 F HA -0.091 4.478 4.527 0.071 0.000 0.371 60 F C -0.359 175.487 175.800 0.076 0.000 1.078 60 F CA 1.828 59.865 58.000 0.062 0.000 1.195 60 F CB 0.632 39.663 39.000 0.051 0.000 1.099 60 F HN 0.349 8.862 8.300 0.355 0.000 0.548 61 R N 1.586 122.230 120.500 0.240 0.000 2.651 61 R HA 0.298 4.767 4.340 0.214 0.000 0.278 61 R C -2.681 173.783 176.300 0.274 0.000 1.010 61 R CA -1.934 54.290 56.100 0.207 0.000 0.896 61 R CB 3.354 33.722 30.300 0.113 0.000 1.211 61 R HN 0.720 9.105 8.270 0.192 0.000 0.456 62 F N 1.390 121.389 119.950 0.082 0.000 2.556 62 F HA 0.239 4.811 4.527 0.075 0.000 0.327 62 F C -0.607 175.220 175.800 0.046 0.000 1.059 62 F CA -2.194 55.846 58.000 0.068 0.000 0.953 62 F CB 3.701 42.740 39.000 0.064 0.000 1.227 62 F HN -0.450 8.033 8.300 0.304 0.000 0.478 63 D N 5.620 125.480 120.400 -0.900 0.000 2.885 63 D HA -0.019 4.445 4.640 -0.294 0.000 0.234 63 D C -0.054 176.004 176.300 -0.404 0.000 1.129 63 D CA 0.896 54.546 54.000 -0.585 0.000 0.991 63 D CB -1.864 38.575 40.800 -0.602 0.000 1.137 63 D HN 0.562 7.838 8.370 -1.824 0.000 0.459 64 G N -0.913 107.822 108.800 -0.109 0.000 4.130 64 G HA2 0.009 3.968 3.960 -0.002 0.000 0.162 64 G HA3 0.009 4.055 3.960 0.144 0.000 0.162 64 G C -1.643 173.311 174.900 0.091 0.000 1.099 64 G CA 0.618 45.744 45.100 0.044 0.000 0.889 64 G HN 0.227 8.410 8.290 -0.046 0.080 0.547 65 Q N -1.565 118.316 119.800 0.135 0.000 2.721 65 Q HA 0.346 4.728 4.340 0.069 0.000 0.282 65 Q C -3.247 172.826 176.000 0.123 0.000 0.932 65 Q CA -2.369 53.498 55.803 0.106 0.000 0.816 65 Q CB -0.731 28.066 28.738 0.098 0.000 1.506 65 Q HN -0.648 7.736 8.270 0.189 0.000 0.399 66 P HA 0.111 4.590 4.420 0.098 0.000 0.272 66 P C -1.214 176.141 177.300 0.092 0.000 1.240 66 P CA -0.252 62.899 63.100 0.086 0.000 0.791 66 P CB 0.878 32.611 31.700 0.055 0.000 0.978 67 I N -1.365 119.265 120.570 0.100 0.000 2.647 67 I HA 0.083 4.290 4.170 0.061 0.000 0.295 67 I C -1.283 174.879 176.117 0.075 0.000 1.078 67 I CA -0.915 60.436 61.300 0.086 0.000 1.048 67 I CB 3.604 41.670 38.000 0.111 0.000 1.239 67 I HN -0.177 8.099 8.210 0.109 0.000 0.421 68 N N 3.858 122.585 118.700 0.044 0.000 2.671 68 N HA 0.240 5.010 4.740 0.050 0.000 0.303 68 N C 0.074 175.598 175.510 0.024 0.000 1.277 68 N CA -1.014 52.058 53.050 0.037 0.000 0.933 68 N CB 1.312 39.814 38.487 0.025 0.000 1.190 68 N HN -0.207 8.366 8.380 0.030 -0.174 0.600 69 E N -1.620 118.592 120.200 0.021 0.000 2.318 69 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 69 E C 0.148 176.745 176.600 -0.005 0.000 0.998 69 E CA 2.109 58.514 56.400 0.008 0.000 0.859 69 E CB -0.191 29.520 29.700 0.018 0.000 0.812 69 E HN 0.368 8.743 8.360 0.025 0.000 0.492 70 T N -0.219 114.336 114.554 0.002 0.000 3.287 70 T HA 0.127 4.478 4.350 0.002 0.000 0.253 70 T C -1.054 173.647 174.700 0.002 0.000 0.975 70 T CA -0.961 61.142 62.100 0.004 0.000 0.912 70 T CB -0.489 68.385 68.868 0.009 0.000 1.071 70 T HN -0.382 7.832 8.240 0.008 0.031 0.578 71 D N 1.122 121.516 120.400 -0.010 0.000 2.414 71 D HA 0.349 4.987 4.640 -0.003 0.000 0.241 71 D C -1.403 174.882 176.300 -0.025 0.000 1.008 71 D CA -1.128 52.864 54.000 -0.014 0.000 1.001 71 D CB 3.656 44.446 40.800 -0.017 0.000 1.277 71 D HN -0.520 7.740 8.370 -0.019 0.099 0.538 72 T N -4.965 109.576 114.554 -0.022 0.000 2.883 72 T HA 0.490 4.813 4.350 -0.045 0.000 0.301 72 T C -1.719 172.956 174.700 -0.042 0.000 1.158 72 T CA -3.346 58.740 62.100 -0.023 0.000 1.007 72 T CB 1.537 70.423 68.868 0.029 0.000 1.186 72 T HN -0.244 7.985 8.240 -0.018 0.000 0.499 73 P HA -0.020 4.344 4.420 -0.093 0.000 0.230 73 P C -0.330 176.942 177.300 -0.046 0.000 1.158 73 P CA 1.374 64.433 63.100 -0.068 0.000 0.769 73 P CB 0.025 31.683 31.700 -0.071 0.000 0.807 74 A N -0.548 122.259 122.820 -0.021 0.000 1.873 74 A HA -0.182 4.128 4.320 -0.016 0.000 0.215 74 A C 0.732 178.303 177.584 -0.021 0.000 1.186 74 A CA 2.357 54.386 52.037 -0.014 0.000 0.616 74 A CB -0.646 18.354 19.000 -0.000 0.000 0.823 74 A HN 0.013 8.096 8.150 -0.010 0.062 0.442 75 Q N -2.256 117.532 119.800 -0.021 0.000 2.201 75 Q HA 0.022 4.351 4.340 -0.018 0.000 0.217 75 Q C -0.356 175.630 176.000 -0.024 0.000 0.860 75 Q CA 0.218 56.009 55.803 -0.019 0.000 0.984 75 Q CB 0.384 29.114 28.738 -0.013 0.000 1.095 75 Q HN -0.110 8.149 8.270 -0.017 0.000 0.477 76 L N -1.351 119.847 121.223 -0.041 0.000 2.685 76 L HA 0.247 4.565 4.340 -0.037 0.000 0.235 76 L C -0.386 176.433 176.870 -0.086 0.000 1.070 76 L CA 0.547 55.351 54.840 -0.059 0.000 0.888 76 L CB 2.030 44.040 42.059 -0.081 0.000 1.203 76 L HN -0.783 7.220 8.230 -0.045 0.200 0.499 77 E N -3.592 116.559 120.200 -0.081 0.000 2.416 77 E HA -0.398 3.911 4.350 -0.069 0.000 0.249 77 E C -1.156 175.348 176.600 -0.160 0.000 1.124 77 E CA 0.874 57.222 56.400 -0.086 0.000 0.732 77 E CB -3.012 26.658 29.700 -0.050 0.000 1.286 77 E HN -0.366 7.954 8.360 -0.066 0.000 0.394 78 M N -4.479 115.001 119.600 -0.199 0.000 3.157 78 M HA 0.372 4.812 4.480 -0.408 -0.204 0.213 78 M C -0.994 175.195 176.300 -0.186 0.000 1.177 78 M CA -0.422 54.697 55.300 -0.302 0.000 1.109 78 M CB 0.564 32.943 32.600 -0.369 0.000 1.262 78 M HN -0.680 7.518 8.290 -0.154 0.000 0.570 79 E N 1.008 121.129 120.200 -0.132 0.000 2.458 79 E HA 0.279 4.575 4.350 -0.090 0.000 0.250 79 E C -1.374 175.189 176.600 -0.061 0.000 0.883 79 E CA -1.624 54.723 56.400 -0.088 0.000 0.868 79 E CB 1.933 31.589 29.700 -0.073 0.000 1.593 79 E HN -0.367 7.916 8.360 -0.128 0.000 0.410 80 D N -0.668 119.700 120.400 -0.053 0.000 2.716 80 D HA -0.204 4.412 4.640 -0.040 0.000 0.239 80 D C -1.250 175.041 176.300 -0.016 0.000 1.125 80 D CA 1.141 55.122 54.000 -0.033 0.000 0.681 80 D CB -0.795 39.996 40.800 -0.017 0.000 1.070 80 D HN 0.124 8.454 8.370 -0.067 0.000 0.432 81 E N -5.452 114.735 120.200 -0.023 0.000 2.340 81 E HA -0.492 3.859 4.350 0.001 0.000 0.240 81 E C -2.041 174.579 176.600 0.033 0.000 1.154 81 E CA 0.984 57.386 56.400 0.004 0.000 0.717 81 E CB -0.376 29.330 29.700 0.011 0.000 1.250 81 E HN -0.027 8.307 8.360 -0.044 0.000 0.386 82 D N -1.529 118.881 120.400 0.016 0.000 2.317 82 D HA 0.099 4.803 4.640 0.107 0.000 0.252 82 D C -0.568 175.797 176.300 0.107 0.000 1.174 82 D CA 0.226 54.253 54.000 0.044 0.000 0.866 82 D CB 1.247 41.980 40.800 -0.111 0.000 1.127 82 D HN -0.598 7.762 8.370 -0.017 0.000 0.467 83 T N 6.759 121.435 114.554 0.204 0.000 2.747 83 T HA 0.124 4.746 4.350 0.178 -0.165 0.301 83 T C -0.616 174.280 174.700 0.326 0.000 0.952 83 T CA 0.519 62.748 62.100 0.215 0.000 0.983 83 T CB 0.361 69.327 68.868 0.163 0.000 0.930 83 T HN 0.292 8.673 8.240 0.235 0.000 0.494 84 I N 7.747 128.505 120.570 0.314 0.000 2.322 84 I HA -0.055 4.465 4.170 0.584 0.000 0.292 84 I C -0.670 175.605 176.117 0.263 0.000 1.060 84 I CA -2.808 58.733 61.300 0.403 0.000 1.309 84 I CB -0.962 37.315 38.000 0.462 0.000 1.415 84 I HN -0.116 8.256 8.210 0.270 0.000 0.492 85 D N 8.124 128.645 120.400 0.201 0.000 2.493 85 D HA -0.193 4.473 4.640 0.045 0.000 0.240 85 D C -1.050 175.260 176.300 0.015 0.000 1.142 85 D CA 1.083 55.129 54.000 0.076 0.000 0.872 85 D CB 0.891 41.722 40.800 0.051 0.000 1.173 85 D HN 0.259 8.781 8.370 0.253 0.000 0.467 86 V N 3.960 123.824 119.914 -0.083 0.000 2.760 86 V HA 0.472 4.693 4.120 -0.129 -0.179 0.309 86 V C -1.513 174.510 176.094 -0.118 0.000 1.077 86 V CA -1.260 60.930 62.300 -0.182 0.000 0.910 86 V CB 3.658 35.193 31.823 -0.480 0.000 1.008 86 V HN -0.387 7.755 8.190 -0.081 0.000 0.424 87 F N 6.928 126.764 119.950 -0.190 0.000 2.440 87 F HA 0.324 4.746 4.527 -0.176 0.000 0.328 87 F C -1.758 173.937 175.800 -0.176 0.000 1.070 87 F CA -1.086 56.814 58.000 -0.165 0.000 1.011 87 F CB 3.941 42.869 39.000 -0.120 0.000 1.226 87 F HN -0.176 8.161 8.300 0.061 0.000 0.491 88 Q N 0.045 119.707 119.800 -0.230 0.000 2.831 88 Q HA 0.524 5.105 4.340 -0.031 -0.259 0.322 88 Q C -0.747 175.233 176.000 -0.033 0.000 0.923 88 Q CA -2.303 53.427 55.803 -0.122 0.000 0.767 88 Q CB 3.480 32.075 28.738 -0.238 0.000 1.469 88 Q HN -0.783 7.157 8.270 -0.885 -0.200 0.496 89 Q N -0.254 119.525 119.800 -0.035 0.000 2.793 89 Q HA -0.166 4.250 4.340 0.066 -0.036 0.220 89 Q C -0.416 175.576 176.000 -0.014 0.000 1.123 89 Q CA 1.429 57.237 55.803 0.008 0.000 1.073 89 Q CB 0.059 28.790 28.738 -0.012 0.000 1.315 89 Q HN 0.292 8.522 8.270 -0.067 0.000 0.619 90 Q N -4.046 115.768 119.800 0.023 0.000 2.422 90 Q HA 0.058 4.392 4.340 -0.010 0.000 0.255 90 Q C -0.530 175.480 176.000 0.018 0.000 0.864 90 Q CA 0.601 56.417 55.803 0.022 0.000 0.968 90 Q CB 0.909 29.685 28.738 0.063 0.000 1.130 90 Q HN 0.102 8.392 8.270 0.034 0.000 0.556 91 T N -3.742 110.822 114.554 0.016 0.000 3.483 91 T HA 0.345 4.703 4.350 0.014 0.000 0.258 91 T C -0.136 174.567 174.700 0.006 0.000 1.013 91 T CA -0.837 61.270 62.100 0.012 0.000 1.078 91 T CB 0.131 69.007 68.868 0.014 0.000 1.111 91 T HN -0.580 7.671 8.240 0.017 0.000 0.538 92 G N 1.095 109.894 108.800 -0.001 0.000 2.448 92 G HA2 0.083 4.042 3.960 -0.002 0.000 0.205 92 G HA3 0.083 4.037 3.960 -0.011 0.000 0.205 92 G C -1.216 173.678 174.900 -0.009 0.000 1.409 92 G CA 0.151 45.248 45.100 -0.006 0.000 0.562 92 G HN -0.076 8.212 8.290 -0.003 0.000 1.078 93 G N -1.081 107.711 108.800 -0.015 0.000 2.882 93 G HA2 0.255 4.210 3.960 -0.008 0.000 0.164 93 G HA3 0.255 4.199 3.960 -0.027 0.000 0.164 93 G C -1.235 173.671 174.900 0.011 0.000 1.429 93 G CA -0.879 44.215 45.100 -0.011 0.000 1.059 93 G HN -0.435 7.843 8.290 -0.020 0.000 0.581 94 V N -3.009 116.921 119.914 0.028 0.000 2.624 94 V HA 0.416 4.562 4.120 0.043 0.000 0.294 94 V C -1.821 174.337 176.094 0.106 0.000 1.077 94 V CA -0.824 61.505 62.300 0.048 0.000 0.905 94 V CB 0.723 32.565 31.823 0.031 0.000 1.025 94 V HN -0.102 8.101 8.190 0.022 0.000 0.440 95 Y N 0.000 120.273 120.300 -0.046 0.000 2.660 95 Y HA 0.000 4.771 4.550 -0.048 -0.250 0.201 95 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 95 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 95 Y HN 0.000 8.360 8.280 0.134 0.000 0.758