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 1imu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTLNITSKQM DITPAIREHL EERLAKLGKW QTQLISPHFV LNKVPNGFSV DATA SEQUENCE EASIGTPLGN LLASATSDDM YKAINEVEEK LERQLNKLQH KSESRRADER DATA SEQUENCE LKDSFEN 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 4.469 4.480 -0.018 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 T N -0.245 114.290 114.554 -0.033 0.000 2.807 2 T HA 0.221 4.551 4.350 -0.033 0.000 0.279 2 T C -0.913 173.753 174.700 -0.056 0.000 0.993 2 T CA -0.934 61.142 62.100 -0.040 0.000 0.970 2 T CB 1.291 70.135 68.868 -0.040 0.000 0.950 2 T HN -0.019 8.198 8.240 -0.038 0.000 0.441 3 L N 6.824 128.020 121.223 -0.046 0.000 2.485 3 L HA -0.055 4.415 4.340 -0.011 -0.137 0.279 3 L C -1.159 175.683 176.870 -0.046 0.000 1.124 3 L CA 0.129 54.951 54.840 -0.030 0.000 0.888 3 L CB 0.183 42.217 42.059 -0.041 0.000 1.217 3 L HN 0.326 8.529 8.230 -0.045 0.000 0.464 4 N N 6.341 124.969 118.700 -0.119 0.000 2.445 4 N HA 0.135 4.836 4.740 -0.065 0.000 0.264 4 N C -1.410 174.175 175.510 0.126 0.000 1.227 4 N CA 0.416 53.383 53.050 -0.139 0.000 0.963 4 N CB 1.050 39.224 38.487 -0.522 0.000 1.188 4 N HN 0.432 8.598 8.380 -0.189 0.101 0.491 5 I N -4.964 115.727 120.570 0.203 0.000 2.957 5 I HA 0.509 5.039 4.170 0.351 -0.150 0.310 5 I C -0.305 175.966 176.117 0.258 0.000 1.063 5 I CA -2.369 59.092 61.300 0.267 0.000 1.033 5 I CB 2.765 40.856 38.000 0.151 0.000 1.230 5 I HN -0.077 8.209 8.210 0.126 0.000 0.447 6 T N 2.389 117.046 114.554 0.171 0.000 3.232 6 T HA 0.201 4.602 4.350 0.086 0.000 0.259 6 T C 0.354 175.094 174.700 0.067 0.000 0.987 6 T CA -0.105 62.041 62.100 0.077 0.000 1.096 6 T CB 1.427 70.277 68.868 -0.030 0.000 1.131 6 T HN 0.007 8.355 8.240 0.179 0.000 0.445 7 S N 1.870 117.618 115.700 0.079 0.000 3.583 7 S HA -0.404 4.443 4.470 0.086 -0.325 0.398 7 S C 1.070 175.701 174.600 0.051 0.000 0.769 7 S CA 0.894 59.140 58.200 0.077 0.000 1.331 7 S CB -0.795 62.459 63.200 0.091 0.000 1.457 7 S HN 0.037 8.403 8.310 0.094 0.000 0.608 8 K N 3.934 124.356 120.400 0.038 0.000 2.103 8 K HA -0.355 3.974 4.320 0.016 0.000 0.207 8 K C 0.397 177.012 176.600 0.025 0.000 1.048 8 K CA 2.190 58.491 56.287 0.022 0.000 0.930 8 K CB 0.208 32.715 32.500 0.012 0.000 0.716 8 K HN -0.083 8.405 8.250 0.040 -0.214 0.444 9 Q N -2.154 117.667 119.800 0.035 0.000 2.345 9 Q HA 0.092 4.445 4.340 0.023 0.000 0.176 9 Q C -0.526 175.502 176.000 0.046 0.000 0.723 9 Q CA -0.712 55.109 55.803 0.031 0.000 0.743 9 Q CB -0.051 28.698 28.738 0.019 0.000 1.260 9 Q HN -0.299 7.985 8.270 0.045 0.013 0.535 10 M N 0.327 119.964 119.600 0.063 0.000 2.504 10 M HA -0.181 4.339 4.480 0.067 0.000 0.378 10 M C -1.324 175.025 176.300 0.081 0.000 1.706 10 M CA 0.615 55.965 55.300 0.083 0.000 1.036 10 M CB -0.068 32.614 32.600 0.136 0.000 2.129 10 M HN -0.374 7.953 8.290 0.061 0.000 0.474 11 D N 3.151 123.589 120.400 0.064 0.000 2.349 11 D HA -0.137 4.538 4.640 0.059 0.000 0.239 11 D C -0.209 176.131 176.300 0.067 0.000 1.315 11 D CA 0.207 54.242 54.000 0.059 0.000 0.937 11 D CB 0.566 41.393 40.800 0.045 0.000 1.133 11 D HN -0.064 8.339 8.370 0.055 0.000 0.489 12 I N -4.156 116.450 120.570 0.060 0.000 2.499 12 I HA 0.175 4.387 4.170 0.070 0.000 0.296 12 I C -0.248 175.896 176.117 0.045 0.000 0.992 12 I CA -0.756 60.579 61.300 0.059 0.000 1.297 12 I CB -0.327 37.706 38.000 0.056 0.000 1.410 12 I HN -0.011 8.231 8.210 0.054 0.000 0.507 13 T N 0.402 114.982 114.554 0.044 0.000 2.812 13 T HA 0.429 4.795 4.350 0.027 0.000 0.294 13 T C -1.586 173.132 174.700 0.031 0.000 1.159 13 T CA -2.637 59.482 62.100 0.032 0.000 1.008 13 T CB 0.191 69.075 68.868 0.027 0.000 1.289 13 T HN -0.368 7.903 8.240 0.052 0.000 0.514 14 P HA -0.406 4.026 4.420 0.019 0.000 0.217 14 P C 1.389 178.711 177.300 0.038 0.000 1.158 14 P CA 3.457 66.570 63.100 0.022 0.000 0.887 14 P CB -0.212 31.495 31.700 0.012 0.000 0.792 15 A N -3.914 118.927 122.820 0.036 0.000 1.837 15 A HA -0.293 4.070 4.320 0.072 0.000 0.216 15 A C 2.305 179.984 177.584 0.158 0.000 1.210 15 A CA 3.174 55.252 52.037 0.069 0.000 0.632 15 A CB -0.639 18.354 19.000 -0.012 0.000 0.843 15 A HN 0.136 8.294 8.150 0.017 0.002 0.448 16 I N -0.464 120.192 120.570 0.143 0.000 2.053 16 I HA -0.577 3.745 4.170 0.253 0.000 0.236 16 I C 1.648 177.808 176.117 0.072 0.000 1.038 16 I CA 4.359 65.751 61.300 0.153 0.000 1.304 16 I CB -0.269 37.796 38.000 0.108 0.000 1.023 16 I HN -0.175 8.093 8.210 0.096 0.000 0.395 17 R N -0.791 119.732 120.500 0.038 0.000 2.168 17 R HA -0.628 3.697 4.340 -0.025 0.000 0.242 17 R C 2.050 178.341 176.300 -0.015 0.000 1.123 17 R CA 4.164 60.263 56.100 -0.001 0.000 0.928 17 R CB -0.350 29.956 30.300 0.010 0.000 0.873 17 R HN 0.137 8.436 8.270 0.048 0.000 0.434 18 E N -2.288 117.924 120.200 0.021 0.000 2.118 18 E HA -0.347 4.001 4.350 -0.003 0.000 0.195 18 E C 2.415 179.032 176.600 0.028 0.000 0.992 18 E CA 3.176 59.590 56.400 0.022 0.000 0.804 18 E CB -0.292 29.434 29.700 0.043 0.000 0.741 18 E HN 0.241 8.505 8.360 0.037 0.119 0.458 19 H N 0.652 119.666 119.070 -0.093 0.000 2.253 19 H HA -0.245 4.187 4.556 -0.207 0.000 0.299 19 H C 2.165 177.310 175.328 -0.304 0.000 1.064 19 H CA 3.083 58.998 56.048 -0.221 0.000 1.264 19 H CB -0.055 29.515 29.762 -0.320 0.000 1.371 19 H HN 0.248 8.409 8.280 0.154 0.212 0.493 20 L N -2.049 118.950 121.223 -0.374 0.000 1.997 20 L HA -0.589 3.159 4.340 -0.987 0.000 0.216 20 L C 2.384 178.993 176.870 -0.436 0.000 1.074 20 L CA 3.600 58.041 54.840 -0.665 0.000 0.763 20 L CB -0.850 40.805 42.059 -0.673 0.000 0.890 20 L HN 0.568 8.577 8.230 -0.193 0.105 0.434 21 E N -1.357 118.699 120.200 -0.240 0.000 2.038 21 E HA -0.455 3.812 4.350 -0.139 0.000 0.195 21 E C 2.541 179.064 176.600 -0.129 0.000 1.000 21 E CA 3.421 59.734 56.400 -0.145 0.000 0.803 21 E CB -0.422 29.230 29.700 -0.081 0.000 0.750 21 E HN 0.359 8.497 8.360 -0.193 0.106 0.448 22 E N -1.330 118.801 120.200 -0.116 0.000 2.097 22 E HA -0.431 3.888 4.350 -0.052 0.000 0.196 22 E C 2.674 179.202 176.600 -0.120 0.000 1.000 22 E CA 3.383 59.732 56.400 -0.085 0.000 0.804 22 E CB -0.274 29.399 29.700 -0.045 0.000 0.740 22 E HN 0.332 8.503 8.360 -0.106 0.126 0.454 23 R N -1.371 118.992 120.500 -0.229 0.000 2.073 23 R HA -0.251 3.982 4.340 -0.178 0.000 0.234 23 R C 2.572 178.796 176.300 -0.126 0.000 1.134 23 R CA 1.801 57.764 56.100 -0.230 0.000 0.952 23 R CB -0.711 29.351 30.300 -0.396 0.000 0.850 23 R HN 0.401 8.294 8.270 -0.310 0.191 0.433 24 L N 0.268 121.412 121.223 -0.132 0.000 1.989 24 L HA -0.337 3.990 4.340 -0.021 0.000 0.211 24 L C 1.608 178.468 176.870 -0.017 0.000 1.071 24 L CA 3.319 58.128 54.840 -0.052 0.000 0.749 24 L CB -0.404 41.623 42.059 -0.053 0.000 0.890 24 L HN 0.203 8.131 8.230 -0.201 0.182 0.431 25 A N -2.822 119.982 122.820 -0.027 0.000 1.978 25 A HA -0.455 3.869 4.320 0.007 0.000 0.220 25 A C 1.826 179.426 177.584 0.026 0.000 1.170 25 A CA 3.138 55.175 52.037 -0.001 0.000 0.636 25 A CB -0.710 18.283 19.000 -0.012 0.000 0.810 25 A HN 0.465 8.474 8.150 -0.054 0.108 0.448 26 K N -1.545 118.869 120.400 0.023 0.000 2.103 26 K HA -0.193 4.169 4.320 0.070 0.000 0.204 26 K C 2.615 179.319 176.600 0.173 0.000 1.052 26 K CA 2.424 58.754 56.287 0.071 0.000 0.945 26 K CB -0.029 32.495 32.500 0.041 0.000 0.722 26 K HN -0.287 7.730 8.250 -0.014 0.225 0.443 27 L N -2.115 119.182 121.223 0.122 0.000 2.552 27 L HA -0.061 4.488 4.340 0.348 0.000 0.227 27 L C 2.108 179.110 176.870 0.221 0.000 1.146 27 L CA 1.340 56.278 54.840 0.163 0.000 0.858 27 L CB -0.289 41.746 42.059 -0.041 0.000 0.969 27 L HN 0.366 8.422 8.230 0.043 0.200 0.451 28 G N -0.582 108.303 108.800 0.141 0.000 2.422 28 G HA2 -0.345 3.672 3.960 0.095 0.000 0.218 28 G HA3 -0.345 3.657 3.960 0.070 0.000 0.218 28 G C 0.075 175.049 174.900 0.123 0.000 1.146 28 G CA 1.646 46.810 45.100 0.107 0.000 0.769 28 G HN -0.148 8.009 8.290 0.107 0.197 0.547 29 K N -0.096 120.381 120.400 0.128 0.000 2.280 29 K HA -0.220 4.112 4.320 0.019 0.000 0.202 29 K C 0.589 177.203 176.600 0.023 0.000 1.047 29 K CA 0.602 56.915 56.287 0.043 0.000 0.942 29 K CB 0.019 32.509 32.500 -0.015 0.000 0.739 29 K HN -0.825 7.501 8.250 0.150 0.014 0.457 30 W N -1.223 120.073 121.300 -0.008 0.000 2.137 30 W HA -0.074 4.584 4.660 -0.005 0.000 0.344 30 W C 0.206 176.723 176.519 -0.003 0.000 1.286 30 W CA -0.411 56.930 57.345 -0.006 0.000 1.240 30 W CB 0.315 29.768 29.460 -0.011 0.000 1.141 30 W HN -0.795 7.495 8.180 0.449 0.159 0.579 31 Q N 1.966 121.901 119.800 0.227 0.000 2.912 31 Q HA -0.163 4.228 4.340 0.086 0.000 0.231 31 Q C -1.002 175.090 176.000 0.152 0.000 1.304 31 Q CA 0.777 56.665 55.803 0.142 0.000 0.894 31 Q CB -2.623 26.186 28.738 0.119 0.000 1.757 31 Q HN 0.383 8.786 8.270 0.223 0.000 0.521 32 T N 0.748 115.383 114.554 0.135 0.000 2.775 32 T HA 0.140 4.535 4.350 0.074 0.000 0.320 32 T C -1.926 172.817 174.700 0.071 0.000 1.597 32 T CA -0.156 62.001 62.100 0.095 0.000 1.022 32 T CB 2.516 71.441 68.868 0.096 0.000 1.485 32 T HN 0.048 8.318 8.240 0.136 0.051 0.494 33 Q N 1.196 121.023 119.800 0.046 0.000 2.616 33 Q HA 0.167 4.530 4.340 0.037 0.000 0.250 33 Q C -1.010 175.003 176.000 0.023 0.000 0.991 33 Q CA -1.539 54.284 55.803 0.033 0.000 0.707 33 Q CB 0.170 28.923 28.738 0.026 0.000 1.247 33 Q HN 0.366 8.660 8.270 0.040 0.000 0.491 34 L N 4.503 125.739 121.223 0.022 0.000 2.865 34 L HA -0.121 4.449 4.340 0.010 -0.224 0.283 34 L C 0.380 177.255 176.870 0.009 0.000 1.101 34 L CA -0.685 54.163 54.840 0.014 0.000 1.061 34 L CB -2.525 39.544 42.059 0.016 0.000 1.437 34 L HN 0.504 8.752 8.230 0.029 0.000 0.460 35 I N 6.165 126.740 120.570 0.007 0.000 2.453 35 I HA -0.230 3.943 4.170 0.005 0.000 0.300 35 I C -0.160 175.960 176.117 0.005 0.000 1.159 35 I CA 0.018 61.321 61.300 0.006 0.000 1.379 35 I CB -1.884 36.120 38.000 0.007 0.000 1.460 35 I HN 0.803 8.881 8.210 0.007 0.136 0.601 36 S N 4.443 120.141 115.700 -0.004 0.000 3.432 36 S HA -0.184 4.264 4.470 -0.037 0.000 0.521 36 S C -2.594 171.999 174.600 -0.010 0.000 0.696 36 S CA -0.520 57.670 58.200 -0.016 0.000 1.382 36 S CB 0.260 63.460 63.200 -0.001 0.000 0.981 36 S HN 0.064 8.371 8.310 -0.006 0.000 0.813 37 P HA 0.434 4.882 4.420 0.045 0.000 0.296 37 P C -1.813 175.482 177.300 -0.008 0.000 1.301 37 P CA -0.799 62.311 63.100 0.017 0.000 0.862 37 P CB 1.476 33.198 31.700 0.037 0.000 1.046 38 H N 1.607 120.729 119.070 0.086 0.000 2.908 38 H HA 0.638 5.374 4.556 0.134 -0.100 0.350 38 H C -1.098 174.341 175.328 0.184 0.000 1.217 38 H CA -1.081 55.033 56.048 0.110 0.000 1.168 38 H CB 5.368 35.149 29.762 0.032 0.000 1.891 38 H HN 0.269 8.647 8.280 0.164 0.000 0.566 39 F N -0.568 119.505 119.950 0.204 0.000 2.915 39 F HA 0.106 4.662 4.527 0.049 0.000 0.350 39 F C -2.181 173.655 175.800 0.061 0.000 1.248 39 F CA -0.244 57.805 58.000 0.081 0.000 1.084 39 F CB 3.102 42.126 39.000 0.041 0.000 1.391 39 F HN -0.152 8.478 8.300 0.550 0.000 0.548 40 V N 6.274 126.209 119.914 0.034 0.000 2.276 40 V HA 0.112 4.262 4.120 0.050 0.000 0.249 40 V C -1.996 174.144 176.094 0.078 0.000 1.160 40 V CA -0.460 61.856 62.300 0.027 0.000 1.042 40 V CB -1.266 30.525 31.823 -0.053 0.000 1.224 40 V HN 0.907 9.023 8.190 -0.123 0.000 0.496 41 L N 9.006 130.318 121.223 0.148 0.000 2.312 41 L HA 0.221 4.670 4.340 0.181 0.000 0.281 41 L C -2.002 174.950 176.870 0.137 0.000 1.070 41 L CA 0.177 55.121 54.840 0.172 0.000 0.805 41 L CB 2.091 44.274 42.059 0.206 0.000 1.174 41 L HN -0.403 7.923 8.230 0.160 0.000 0.434 42 N N 3.156 121.949 118.700 0.155 0.000 2.708 42 N HA 0.296 5.105 4.740 0.116 0.000 0.257 42 N C -2.339 173.273 175.510 0.170 0.000 1.373 42 N CA -0.545 52.581 53.050 0.126 0.000 0.843 42 N CB 4.534 43.061 38.487 0.066 0.000 1.503 42 N HN 0.103 8.592 8.380 0.182 0.000 0.504 43 K N -1.110 119.329 120.400 0.064 0.000 2.395 43 K HA 0.175 4.430 4.320 -0.109 0.000 0.245 43 K C -1.946 174.543 176.600 -0.185 0.000 1.017 43 K CA -1.544 54.660 56.287 -0.138 0.000 0.852 43 K CB 3.184 35.499 32.500 -0.308 0.000 1.311 43 K HN 0.078 8.496 8.250 0.037 -0.146 0.452 44 V N -5.624 114.103 119.914 -0.311 0.000 3.225 44 V HA 0.541 4.570 4.120 -0.151 0.000 0.293 44 V C -1.929 174.035 176.094 -0.216 0.000 1.405 44 V CA -2.271 59.914 62.300 -0.192 0.000 1.038 44 V CB 0.119 31.881 31.823 -0.102 0.000 1.123 44 V HN 0.855 8.635 8.190 -0.550 0.080 0.447 45 P HA -0.186 4.161 4.420 -0.121 0.000 0.216 45 P C 0.007 177.251 177.300 -0.093 0.000 1.154 45 P CA 2.508 65.542 63.100 -0.110 0.000 0.865 45 P CB 0.217 31.875 31.700 -0.068 0.000 0.789 46 N N -3.479 115.178 118.700 -0.072 0.000 2.449 46 N HA -0.152 4.570 4.740 -0.030 0.000 0.191 46 N C -0.519 174.973 175.510 -0.031 0.000 1.161 46 N CA 0.350 53.376 53.050 -0.040 0.000 0.863 46 N CB 0.348 38.821 38.487 -0.022 0.000 0.980 46 N HN -0.138 8.191 8.380 -0.071 0.009 0.458 47 G N -2.255 106.493 108.800 -0.087 0.000 2.347 47 G HA2 -0.068 4.063 3.960 0.019 0.000 0.224 47 G HA3 -0.068 3.989 3.960 0.057 -0.062 0.224 47 G C -2.977 171.808 174.900 -0.192 0.000 1.318 47 G CA -0.189 44.890 45.100 -0.034 0.000 1.016 47 G HN -0.274 7.705 8.290 -0.154 0.219 0.469 48 F N 0.152 120.121 119.950 0.031 0.000 2.518 48 F HA 0.505 5.054 4.527 0.037 0.000 0.323 48 F C -1.234 174.591 175.800 0.042 0.000 1.129 48 F CA -1.503 56.522 58.000 0.041 0.000 0.920 48 F CB 4.191 43.227 39.000 0.059 0.000 1.160 48 F HN 0.665 8.995 8.300 0.292 0.145 0.440 49 S N 3.563 119.375 115.700 0.185 0.000 2.433 49 S HA 0.773 5.527 4.470 0.117 -0.213 0.310 49 S C -1.137 173.544 174.600 0.134 0.000 1.097 49 S CA -1.162 57.111 58.200 0.122 0.000 1.103 49 S CB 0.864 64.099 63.200 0.058 0.000 0.992 49 S HN 0.133 8.441 8.310 0.149 0.092 0.469 50 V N 1.954 121.938 119.914 0.116 0.000 2.815 50 V HA 0.443 4.638 4.120 0.125 0.000 0.314 50 V C -1.579 174.532 176.094 0.028 0.000 1.064 50 V CA -1.855 60.510 62.300 0.108 0.000 0.952 50 V CB 2.889 34.802 31.823 0.150 0.000 1.020 50 V HN 1.209 9.353 8.190 0.104 0.108 0.439 51 E N 3.033 123.219 120.200 -0.022 0.000 2.307 51 E HA 0.519 4.856 4.350 -0.129 -0.064 0.280 51 E C -2.663 173.753 176.600 -0.308 0.000 0.900 51 E CA -1.216 55.109 56.400 -0.126 0.000 0.790 51 E CB 4.200 33.849 29.700 -0.086 0.000 1.261 51 E HN 0.392 8.765 8.360 0.020 0.000 0.405 52 A N 4.763 127.284 122.820 -0.499 0.000 2.306 52 A HA 0.304 3.891 4.320 -1.221 0.000 0.330 52 A C -2.045 175.251 177.584 -0.479 0.000 1.146 52 A CA -1.559 49.923 52.037 -0.926 0.000 0.827 52 A CB 2.598 20.794 19.000 -1.340 0.000 1.178 52 A HN 0.496 8.316 8.150 -0.363 0.113 0.490 53 S N 0.285 115.753 115.700 -0.387 0.000 2.609 53 S HA 0.686 5.278 4.470 -0.170 -0.224 0.250 53 S C -1.097 173.460 174.600 -0.071 0.000 1.112 53 S CA 0.052 58.149 58.200 -0.171 0.000 1.102 53 S CB 1.014 64.148 63.200 -0.110 0.000 1.124 53 S HN -0.169 7.851 8.310 -0.484 0.000 0.460 54 I N 2.016 122.545 120.570 -0.070 0.000 3.170 54 I HA 0.447 4.628 4.170 0.018 0.000 0.312 54 I C -0.455 175.652 176.117 -0.018 0.000 1.085 54 I CA -2.399 58.890 61.300 -0.017 0.000 0.999 54 I CB 4.403 42.395 38.000 -0.013 0.000 1.233 54 I HN 0.640 8.658 8.210 -0.104 0.129 0.467 55 G N -0.642 108.155 108.800 -0.005 0.000 2.482 55 G HA2 0.386 4.339 3.960 -0.011 0.000 0.317 55 G HA3 0.386 4.485 3.960 0.003 -0.138 0.317 55 G C -2.083 172.815 174.900 -0.003 0.000 1.241 55 G CA -1.502 43.596 45.100 -0.005 0.000 0.967 55 G HN 0.042 8.334 8.290 0.003 0.000 0.482 56 T N -1.128 113.424 114.554 -0.003 0.000 2.993 56 T HA 0.626 4.982 4.350 0.009 0.000 0.312 56 T C -1.312 173.392 174.700 0.007 0.000 1.115 56 T CA -2.355 59.747 62.100 0.004 0.000 1.027 56 T CB 2.296 71.164 68.868 0.000 0.000 1.116 56 T HN 0.060 8.296 8.240 -0.006 0.000 0.464 57 P HA -0.077 4.350 4.420 0.011 0.000 0.222 57 P C -0.762 176.546 177.300 0.014 0.000 1.142 57 P CA 2.100 65.208 63.100 0.013 0.000 0.788 57 P CB -0.126 31.584 31.700 0.017 0.000 0.767 58 L N -8.151 113.081 121.223 0.015 0.000 2.463 58 L HA 0.272 4.623 4.340 0.017 0.000 0.219 58 L C 0.446 177.321 176.870 0.008 0.000 1.088 58 L CA 0.047 54.897 54.840 0.017 0.000 0.849 58 L CB 0.891 42.966 42.059 0.026 0.000 1.012 58 L HN -0.660 7.514 8.230 0.016 0.066 0.468 59 G N -2.940 105.860 108.800 0.001 0.000 2.270 59 G HA2 -0.106 3.851 3.960 -0.006 0.000 0.295 59 G HA3 -0.106 3.849 3.960 -0.009 0.000 0.295 59 G C -2.270 172.620 174.900 -0.018 0.000 1.732 59 G CA -0.396 44.699 45.100 -0.008 0.000 0.909 59 G HN -0.339 7.816 8.290 0.002 0.136 0.730 60 N N 3.368 122.057 118.700 -0.019 0.000 2.356 60 N HA -0.245 4.544 4.740 -0.022 -0.062 0.252 60 N C -0.458 175.025 175.510 -0.045 0.000 1.241 60 N CA 0.414 53.448 53.050 -0.027 0.000 0.861 60 N CB 0.203 38.676 38.487 -0.023 0.000 1.075 60 N HN 0.199 8.570 8.380 -0.015 0.000 0.461 61 L N 1.935 123.124 121.223 -0.057 0.000 2.334 61 L HA 0.048 4.336 4.340 -0.087 0.000 0.277 61 L C -0.448 176.359 176.870 -0.105 0.000 1.075 61 L CA -0.097 54.691 54.840 -0.087 0.000 0.804 61 L CB 0.993 42.991 42.059 -0.101 0.000 1.174 61 L HN 0.749 8.812 8.230 -0.047 0.139 0.438 62 L N 0.369 121.520 121.223 -0.120 0.000 2.518 62 L HA 0.916 5.387 4.340 -0.170 -0.233 0.257 62 L C -1.448 175.336 176.870 -0.143 0.000 0.980 62 L CA -0.976 53.782 54.840 -0.136 0.000 0.837 62 L CB 4.797 46.796 42.059 -0.100 0.000 1.410 62 L HN -0.470 7.885 8.230 -0.114 -0.194 0.410 63 A N 0.037 122.757 122.820 -0.166 0.000 2.586 63 A HA 0.358 4.614 4.320 -0.107 0.000 0.291 63 A C -2.756 174.751 177.584 -0.130 0.000 1.062 63 A CA 0.196 52.148 52.037 -0.140 0.000 0.666 63 A CB 3.145 22.053 19.000 -0.153 0.000 1.281 63 A HN 0.741 8.777 8.150 -0.191 0.000 0.421 64 S N -2.247 113.403 115.700 -0.083 0.000 2.570 64 S HA 0.721 5.297 4.470 -0.058 -0.141 0.286 64 S C -1.666 172.921 174.600 -0.022 0.000 1.143 64 S CA -0.211 57.957 58.200 -0.053 0.000 0.921 64 S CB 2.632 65.803 63.200 -0.048 0.000 1.108 64 S HN 0.079 8.346 8.310 -0.071 0.000 0.456 65 A N 3.384 126.207 122.820 0.005 0.000 2.587 65 A HA 0.440 4.769 4.320 0.015 0.000 0.293 65 A C -2.357 175.258 177.584 0.052 0.000 1.087 65 A CA -0.707 51.344 52.037 0.024 0.000 0.692 65 A CB 3.511 22.528 19.000 0.028 0.000 1.291 65 A HN 0.854 8.896 8.150 0.013 0.115 0.407 66 T N 1.789 116.375 114.554 0.054 0.000 2.881 66 T HA 0.953 5.609 4.350 0.100 -0.245 0.290 66 T C -0.807 173.943 174.700 0.083 0.000 1.000 66 T CA -0.439 61.705 62.100 0.073 0.000 0.978 66 T CB 1.940 70.835 68.868 0.046 0.000 0.997 66 T HN 0.191 8.456 8.240 0.042 0.000 0.443 67 S N 1.729 117.503 115.700 0.124 0.000 2.578 67 S HA 0.255 4.779 4.470 0.090 0.000 0.272 67 S C -1.355 173.359 174.600 0.191 0.000 1.145 67 S CA -0.483 57.790 58.200 0.123 0.000 0.835 67 S CB 2.435 65.697 63.200 0.103 0.000 1.104 67 S HN 0.527 8.826 8.310 0.167 0.112 0.458 68 D N 1.189 121.683 120.400 0.155 0.000 2.363 68 D HA -0.077 4.719 4.640 0.260 0.000 0.226 68 D C -1.207 175.227 176.300 0.223 0.000 1.020 68 D CA 0.843 54.964 54.000 0.201 0.000 0.892 68 D CB 0.316 41.184 40.800 0.114 0.000 0.900 68 D HN 0.212 8.647 8.370 0.109 0.000 0.531 69 D N -0.021 120.473 120.400 0.157 0.000 2.464 69 D HA 0.268 4.933 4.640 0.041 0.000 0.243 69 D C 0.192 176.491 176.300 -0.001 0.000 1.104 69 D CA -0.885 53.155 54.000 0.066 0.000 0.883 69 D CB 0.977 41.811 40.800 0.057 0.000 1.050 69 D HN -0.400 7.967 8.370 0.152 0.095 0.524 70 M N 3.868 123.322 119.600 -0.244 0.000 2.706 70 M HA -0.494 3.653 4.480 -0.556 0.000 0.266 70 M C 0.897 177.214 176.300 0.028 0.000 1.060 70 M CA 5.546 60.584 55.300 -0.438 0.000 1.070 70 M CB 0.230 32.346 32.600 -0.806 0.000 1.241 70 M HN 0.102 8.208 8.290 -0.306 0.000 0.488 71 Y N -4.268 115.932 120.300 -0.168 0.000 2.403 71 Y HA -0.199 4.397 4.550 0.077 0.000 0.291 71 Y C 2.495 178.422 175.900 0.045 0.000 1.143 71 Y CA 2.074 60.154 58.100 -0.033 0.000 1.257 71 Y CB -1.216 37.155 38.460 -0.147 0.000 0.984 71 Y HN 0.092 8.392 8.280 0.033 0.000 0.550 72 K N 0.354 120.844 120.400 0.150 0.000 2.116 72 K HA -0.302 4.077 4.320 0.098 0.000 0.203 72 K C 1.845 178.497 176.600 0.086 0.000 1.052 72 K CA 2.221 58.568 56.287 0.100 0.000 0.952 72 K CB -0.502 32.043 32.500 0.075 0.000 0.729 72 K HN -0.626 7.552 8.250 0.115 0.141 0.446 73 A N 0.087 122.963 122.820 0.093 0.000 1.902 73 A HA -0.247 4.123 4.320 0.083 0.000 0.217 73 A C 2.099 179.737 177.584 0.090 0.000 1.181 73 A CA 3.256 55.350 52.037 0.096 0.000 0.623 73 A CB -0.646 18.431 19.000 0.128 0.000 0.818 73 A HN 0.640 8.644 8.150 0.091 0.201 0.443 74 I N -1.840 118.793 120.570 0.105 0.000 2.286 74 I HA -0.591 3.651 4.170 0.120 0.000 0.248 74 I C 1.550 177.682 176.117 0.025 0.000 1.115 74 I CA 4.828 66.175 61.300 0.078 0.000 1.392 74 I CB -0.309 37.720 38.000 0.048 0.000 1.065 74 I HN 0.291 8.575 8.210 0.123 0.000 0.418 75 N N -0.491 118.237 118.700 0.046 0.000 2.149 75 N HA -0.381 4.359 4.740 -0.001 0.000 0.188 75 N C 2.629 178.149 175.510 0.017 0.000 1.019 75 N CA 3.755 56.822 53.050 0.028 0.000 0.857 75 N CB -0.167 38.356 38.487 0.060 0.000 0.997 75 N HN 0.165 8.368 8.380 0.087 0.229 0.426 76 E N 0.602 120.819 120.200 0.029 0.000 2.028 76 E HA -0.237 4.119 4.350 0.010 0.000 0.190 76 E C 2.260 178.859 176.600 -0.002 0.000 0.984 76 E CA 3.265 59.674 56.400 0.016 0.000 0.800 76 E CB 0.211 29.927 29.700 0.026 0.000 0.758 76 E HN 0.157 8.311 8.360 0.046 0.233 0.448 77 V N 0.764 120.685 119.914 0.011 0.000 2.250 77 V HA -0.555 3.541 4.120 -0.040 0.000 0.250 77 V C 1.895 177.971 176.094 -0.030 0.000 1.060 77 V CA 4.586 66.879 62.300 -0.011 0.000 1.030 77 V CB -1.082 30.763 31.823 0.036 0.000 0.643 77 V HN 0.541 8.643 8.190 0.034 0.109 0.445 78 E N -2.273 117.923 120.200 -0.006 0.000 2.171 78 E HA -0.430 3.901 4.350 -0.032 0.000 0.197 78 E C 2.481 179.025 176.600 -0.093 0.000 0.997 78 E CA 3.640 60.012 56.400 -0.046 0.000 0.810 78 E CB -0.470 29.190 29.700 -0.066 0.000 0.738 78 E HN 0.355 8.722 8.360 0.013 0.000 0.467 79 E N -0.743 119.419 120.200 -0.063 0.000 2.072 79 E HA -0.278 4.030 4.350 -0.071 0.000 0.191 79 E C 2.496 179.039 176.600 -0.095 0.000 0.985 79 E CA 3.050 59.411 56.400 -0.066 0.000 0.801 79 E CB -0.272 29.410 29.700 -0.029 0.000 0.750 79 E HN -0.408 7.791 8.360 -0.039 0.138 0.452 80 K N 0.114 120.463 120.400 -0.086 0.000 1.985 80 K HA -0.268 3.999 4.320 -0.087 0.000 0.210 80 K C 2.466 178.979 176.600 -0.144 0.000 1.047 80 K CA 2.985 59.212 56.287 -0.099 0.000 0.932 80 K CB -0.193 32.255 32.500 -0.085 0.000 0.716 80 K HN -0.067 8.052 8.250 -0.068 0.090 0.439 81 L N -0.765 120.362 121.223 -0.159 0.000 2.021 81 L HA -0.366 3.863 4.340 -0.185 0.000 0.215 81 L C 2.277 178.966 176.870 -0.303 0.000 1.074 81 L CA 4.022 58.741 54.840 -0.202 0.000 0.760 81 L CB -0.853 41.102 42.059 -0.172 0.000 0.889 81 L HN 0.680 8.725 8.230 -0.135 0.105 0.433 82 E N -1.358 118.624 120.200 -0.363 0.000 2.051 82 E HA -0.450 3.328 4.350 -0.953 0.000 0.192 82 E C 2.244 178.568 176.600 -0.460 0.000 0.991 82 E CA 3.727 59.760 56.400 -0.611 0.000 0.799 82 E CB -0.040 29.366 29.700 -0.489 0.000 0.748 82 E HN 0.328 8.408 8.360 -0.271 0.118 0.449 83 R N -0.288 120.058 120.500 -0.255 0.000 2.096 83 R HA -0.444 3.805 4.340 -0.152 0.000 0.240 83 R C 2.777 178.967 176.300 -0.183 0.000 1.139 83 R CA 3.433 59.429 56.100 -0.173 0.000 0.952 83 R CB -0.300 29.936 30.300 -0.107 0.000 0.854 83 R HN 0.245 8.210 8.270 -0.213 0.177 0.436 84 Q N -1.448 118.246 119.800 -0.177 0.000 2.050 84 Q HA -0.316 3.958 4.340 -0.110 0.000 0.202 84 Q C 2.484 178.388 176.000 -0.160 0.000 0.980 84 Q CA 3.021 58.739 55.803 -0.143 0.000 0.840 84 Q CB -0.143 28.519 28.738 -0.126 0.000 0.898 84 Q HN 0.258 8.311 8.270 -0.182 0.107 0.424 85 L N 0.498 121.578 121.223 -0.239 0.000 1.978 85 L HA -0.504 3.756 4.340 -0.133 0.000 0.218 85 L C 2.236 179.037 176.870 -0.115 0.000 1.075 85 L CA 4.312 59.018 54.840 -0.223 0.000 0.767 85 L CB -0.349 41.409 42.059 -0.501 0.000 0.890 85 L HN 0.532 8.412 8.230 -0.297 0.172 0.434 86 N N -2.077 116.516 118.700 -0.179 0.000 2.205 86 N HA -0.299 4.671 4.740 0.026 -0.214 0.186 86 N C 2.427 177.697 175.510 -0.400 0.000 1.015 86 N CA 2.754 55.678 53.050 -0.210 0.000 0.862 86 N CB -0.098 38.228 38.487 -0.268 0.000 0.986 86 N HN 0.281 8.470 8.380 -0.317 0.000 0.429 87 K N 0.172 120.439 120.400 -0.222 0.000 2.057 87 K HA -0.276 4.010 4.320 -0.057 0.000 0.207 87 K C 2.058 178.665 176.600 0.012 0.000 1.049 87 K CA 2.903 59.140 56.287 -0.084 0.000 0.931 87 K CB -0.179 32.286 32.500 -0.059 0.000 0.714 87 K HN -0.205 7.701 8.250 -0.198 0.226 0.440 88 L N -1.161 120.058 121.223 -0.006 0.000 1.970 88 L HA -0.343 4.014 4.340 0.027 0.000 0.212 88 L C 2.586 179.504 176.870 0.080 0.000 1.071 88 L CA 3.167 58.025 54.840 0.030 0.000 0.751 88 L CB -0.520 41.547 42.059 0.014 0.000 0.889 88 L HN 0.616 8.619 8.230 -0.048 0.199 0.432 89 Q N -4.772 115.096 119.800 0.112 0.000 2.291 89 Q HA -0.296 4.119 4.340 0.125 0.000 0.206 89 Q C 1.634 177.786 176.000 0.252 0.000 0.976 89 Q CA 2.624 58.528 55.803 0.169 0.000 0.875 89 Q CB -0.024 28.838 28.738 0.206 0.000 0.927 89 Q HN -0.182 8.142 8.270 0.089 0.000 0.450 90 H N -2.859 116.244 119.070 0.055 0.000 2.273 90 H HA -0.116 4.464 4.556 0.041 0.000 0.311 90 H C 0.501 175.846 175.328 0.028 0.000 1.057 90 H CA 1.477 57.550 56.048 0.042 0.000 1.360 90 H CB 0.952 30.740 29.762 0.043 0.000 1.414 90 H HN -0.264 7.924 8.280 0.242 0.238 0.516 91 K N -2.236 118.269 120.400 0.175 0.000 1.786 91 K HA -0.298 4.068 4.320 0.077 0.000 0.615 91 K C -0.509 176.128 176.600 0.062 0.000 1.705 91 K CA 1.119 57.460 56.287 0.089 0.000 1.113 91 K CB -0.574 31.963 32.500 0.063 0.000 1.859 91 K HN 0.073 8.328 8.250 0.199 0.114 0.668 92 S N 0.309 116.032 115.700 0.038 0.000 2.549 92 S HA -0.135 4.349 4.470 0.024 0.000 0.286 92 S C -0.391 174.217 174.600 0.013 0.000 1.314 92 S CA 0.680 58.894 58.200 0.023 0.000 1.062 92 S CB 0.735 63.946 63.200 0.018 0.000 0.865 92 S HN 0.051 8.382 8.310 0.036 0.000 0.498 93 E N 3.131 123.332 120.200 0.003 0.000 2.349 93 E HA 0.117 4.463 4.350 -0.007 0.000 0.201 93 E C -0.927 175.670 176.600 -0.004 0.000 1.087 93 E CA 0.035 56.431 56.400 -0.008 0.000 1.128 93 E CB -0.234 29.453 29.700 -0.023 0.000 1.188 93 E HN 0.398 8.760 8.360 0.003 0.000 0.445 94 S N -0.945 114.756 115.700 0.001 0.000 2.753 94 S HA 0.076 4.546 4.470 0.000 0.000 0.147 94 S C -1.064 173.539 174.600 0.004 0.000 0.980 94 S CA 0.336 58.537 58.200 0.002 0.000 1.044 94 S CB 0.550 63.750 63.200 0.000 0.000 1.715 94 S HN -0.453 7.760 8.310 0.004 0.100 0.515 95 R N 4.680 125.184 120.500 0.006 0.000 3.572 95 R HA -0.227 4.118 4.340 0.008 0.000 0.186 95 R C 0.346 176.649 176.300 0.006 0.000 1.727 95 R CA 1.153 57.257 56.100 0.007 0.000 1.267 95 R CB -1.233 29.072 30.300 0.009 0.000 1.318 95 R HN 0.483 8.756 8.270 0.005 0.000 0.718 96 R N 0.470 120.973 120.500 0.005 0.000 1.300 96 R HA -0.397 3.945 4.340 0.004 0.000 0.029 96 R C -0.587 175.716 176.300 0.004 0.000 0.959 96 R CA 2.841 58.943 56.100 0.004 0.000 1.961 96 R CB -1.471 28.832 30.300 0.005 0.000 0.177 96 R HN 0.646 8.878 8.270 0.005 0.041 0.727 97 A N 0.451 123.273 122.820 0.004 0.000 2.606 97 A HA 0.276 4.598 4.320 0.003 0.000 0.290 97 A C -1.862 175.724 177.584 0.004 0.000 1.174 97 A CA -0.537 51.502 52.037 0.004 0.000 0.958 97 A CB 1.091 20.094 19.000 0.005 0.000 1.194 97 A HN 0.205 8.323 8.150 0.005 0.035 0.526 98 D N -2.021 118.381 120.400 0.004 0.000 8.589 98 D HA -0.255 4.387 4.640 0.004 0.000 0.344 98 D C -0.182 176.121 176.300 0.005 0.000 2.817 98 D CA 1.128 55.130 54.000 0.004 0.000 1.929 98 D CB 0.347 41.148 40.800 0.001 0.000 1.170 98 D HN -0.354 7.842 8.370 0.004 0.177 1.202 99 E N 0.050 120.253 120.200 0.005 0.000 2.413 99 E HA 0.019 4.373 4.350 0.007 0.000 0.203 99 E C -0.303 176.300 176.600 0.005 0.000 0.957 99 E CA 0.205 56.609 56.400 0.006 0.000 0.950 99 E CB 0.839 30.544 29.700 0.008 0.000 0.957 99 E HN 0.280 8.642 8.360 0.004 0.000 0.497 100 R N -2.553 117.949 120.500 0.003 0.000 3.829 100 R HA -0.247 4.093 4.340 -0.000 0.000 0.511 100 R C -1.062 175.239 176.300 0.000 0.000 0.243 100 R CA 0.786 56.887 56.100 0.001 0.000 1.594 100 R CB 0.173 30.475 30.300 0.003 0.000 1.067 100 R HN -0.609 7.917 8.270 0.002 -0.255 0.536 101 L N 1.048 122.270 121.223 -0.002 0.000 3.094 101 L HA 0.167 4.505 4.340 -0.004 0.000 0.254 101 L C -1.714 175.153 176.870 -0.006 0.000 1.298 101 L CA -0.382 54.456 54.840 -0.004 0.000 1.050 101 L CB -0.319 41.736 42.059 -0.007 0.000 1.420 101 L HN 0.319 8.548 8.230 -0.002 0.000 0.548 102 K N -0.830 119.568 120.400 -0.002 0.000 2.159 102 K HA 0.253 4.569 4.320 -0.006 0.000 0.266 102 K C -1.285 175.312 176.600 -0.005 0.000 0.975 102 K CA -0.462 55.824 56.287 -0.002 0.000 0.865 102 K CB 0.933 33.435 32.500 0.005 0.000 1.087 102 K HN -0.187 7.990 8.250 0.000 0.073 0.446 103 D N 2.380 122.771 120.400 -0.015 0.000 2.836 103 D HA 0.247 4.880 4.640 -0.012 0.000 0.215 103 D C -1.351 174.911 176.300 -0.062 0.000 1.255 103 D CA 0.187 54.170 54.000 -0.027 0.000 0.822 103 D CB 1.581 42.362 40.800 -0.032 0.000 1.656 103 D HN 0.063 8.422 8.370 -0.018 0.000 0.511 104 S N -1.095 114.550 115.700 -0.091 0.000 1.962 104 S HA -0.026 4.272 4.470 -0.288 0.000 0.193 104 S C -0.422 173.921 174.600 -0.429 0.000 0.756 104 S CA 0.163 58.223 58.200 -0.234 0.000 1.439 104 S CB 0.816 63.935 63.200 -0.134 0.000 0.887 104 S HN 0.302 8.581 8.310 -0.051 0.000 0.347 105 F N -0.282 119.668 119.950 0.001 0.000 2.370 105 F HA 0.081 4.609 4.527 0.001 0.000 0.356 105 F C -0.970 174.831 175.800 0.001 0.000 0.820 105 F CA 0.237 58.238 58.000 0.001 0.000 1.018 105 F CB 1.514 40.515 39.000 0.001 0.000 1.050 105 F HN -0.600 7.747 8.300 0.078 0.000 0.646 106 E N -0.145 120.174 120.200 0.198 0.000 2.442 106 E HA -0.472 3.929 4.350 0.085 0.000 0.177 106 E C -1.932 174.723 176.600 0.091 0.000 1.505 106 E CA 1.006 57.472 56.400 0.109 0.000 0.662 106 E CB -1.678 28.069 29.700 0.077 0.000 1.117 106 E HN 0.387 8.866 8.360 0.198 0.000 0.375 107 N N 0.000 118.745 118.700 0.074 0.000 1.763 107 N HA 0.000 4.754 4.740 0.023 0.000 0.220 107 N CA 0.000 53.067 53.050 0.028 0.000 0.885 107 N CB 0.000 38.489 38.487 0.003 0.000 1.341 107 N HN 0.000 8.433 8.380 0.088 0.000 0.667