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 1snl_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKEVWEELDG LDPNRFNPKT FFILHDINSD GVLDEQELEA LFTKELEKVY DATA SEQUENCE DPKNEEDDMR EMEEERLRMR EHVMKNVDTN QDRLVTLEEF LASTQRKEF 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 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 1 L C 0.000 176.849 176.870 -0.035 0.000 1.165 1 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 1 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 2 K N 3.463 123.843 120.400 -0.033 0.000 2.257 2 K HA 0.148 4.443 4.320 -0.041 0.000 0.270 2 K C -0.525 176.040 176.600 -0.058 0.000 1.098 2 K CA -0.145 56.119 56.287 -0.038 0.000 0.943 2 K CB 0.456 32.943 32.500 -0.021 0.000 1.316 2 K HN 0.277 8.511 8.250 -0.027 0.000 0.447 3 E N 3.901 124.046 120.200 -0.091 0.000 2.007 3 E HA -0.284 4.003 4.350 -0.105 0.000 0.194 3 E C -1.092 175.420 176.600 -0.146 0.000 0.999 3 E CA 0.901 57.221 56.400 -0.133 0.000 0.811 3 E CB 0.422 30.003 29.700 -0.199 0.000 0.762 3 E HN 0.444 8.748 8.360 -0.093 0.000 0.450 4 V N -3.202 116.600 119.914 -0.187 0.000 3.697 4 V HA -0.292 3.769 4.120 -0.099 0.000 0.527 4 V C -1.034 174.956 176.094 -0.175 0.000 0.682 4 V CA -0.052 62.174 62.300 -0.123 0.000 2.086 4 V CB 0.273 32.096 31.823 0.001 0.000 2.493 4 V HN -0.368 7.698 8.190 -0.206 0.000 0.516 5 W N 3.460 124.760 121.300 -0.001 0.000 2.659 5 W HA -0.013 4.647 4.660 -0.000 0.000 0.342 5 W C 0.054 176.572 176.519 -0.002 0.000 1.287 5 W CA -0.402 56.943 57.345 -0.001 0.000 1.460 5 W CB -0.367 29.093 29.460 -0.000 0.000 1.503 5 W HN 0.141 8.530 8.180 0.349 0.000 0.483 6 E N 4.838 125.119 120.200 0.135 0.000 2.428 6 E HA -0.177 4.216 4.350 0.073 0.000 0.257 6 E C -0.416 176.248 176.600 0.107 0.000 1.197 6 E CA 0.526 56.979 56.400 0.088 0.000 0.974 6 E CB 0.622 30.346 29.700 0.041 0.000 0.976 6 E HN 0.304 8.705 8.360 0.069 0.000 0.463 7 E N 1.145 121.386 120.200 0.068 0.000 2.640 7 E HA 0.070 4.456 4.350 0.060 0.000 0.360 7 E C -1.424 175.195 176.600 0.031 0.000 1.014 7 E CA -0.102 56.331 56.400 0.056 0.000 0.757 7 E CB 0.419 30.154 29.700 0.057 0.000 1.565 7 E HN 0.184 8.574 8.360 0.051 0.000 0.381 8 L N 3.030 124.266 121.223 0.022 0.000 2.473 8 L HA 0.294 4.637 4.340 0.006 0.000 0.268 8 L C -0.423 176.450 176.870 0.005 0.000 1.215 8 L CA 0.764 55.608 54.840 0.007 0.000 0.823 8 L CB 0.548 42.605 42.059 -0.004 0.000 1.099 8 L HN 0.344 8.589 8.230 0.026 0.000 0.483 9 D N -0.536 119.864 120.400 -0.000 0.000 2.661 9 D HA 0.080 4.720 4.640 0.001 0.000 0.228 9 D C 0.102 176.399 176.300 -0.005 0.000 1.183 9 D CA -0.764 53.236 54.000 -0.000 0.000 0.844 9 D CB 2.044 42.846 40.800 0.003 0.000 1.555 9 D HN -0.067 8.301 8.370 -0.003 0.000 0.453 10 G N 2.061 110.858 108.800 -0.005 0.000 2.284 10 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.268 10 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.268 10 G C -1.249 173.643 174.900 -0.014 0.000 0.980 10 G CA 0.532 45.628 45.100 -0.007 0.000 0.631 10 G HN 0.208 8.496 8.290 -0.002 0.000 0.548 11 L N -0.768 120.442 121.223 -0.020 0.000 2.431 11 L HA -0.209 4.105 4.340 -0.043 0.000 0.621 11 L C -1.707 175.135 176.870 -0.046 0.000 1.001 11 L CA -0.494 54.323 54.840 -0.039 0.000 1.325 11 L CB 0.378 42.411 42.059 -0.044 0.000 1.972 11 L HN -0.514 7.547 8.230 -0.016 0.160 0.953 12 D N 2.163 122.534 120.400 -0.048 0.000 2.474 12 D HA -0.084 4.537 4.640 -0.031 0.000 0.232 12 D C -0.819 175.447 176.300 -0.057 0.000 1.177 12 D CA -1.102 52.871 54.000 -0.045 0.000 0.876 12 D CB 0.260 41.034 40.800 -0.044 0.000 1.208 12 D HN -0.102 8.241 8.370 -0.046 0.000 0.464 13 P HA -0.150 4.246 4.420 -0.040 0.000 0.251 13 P C -0.761 176.507 177.300 -0.053 0.000 1.251 13 P CA 0.334 63.410 63.100 -0.040 0.000 0.763 13 P CB 0.074 31.761 31.700 -0.022 0.000 1.067 14 N N 0.590 119.246 118.700 -0.074 0.000 3.254 14 N HA -0.139 4.569 4.740 -0.053 0.000 0.308 14 N C -0.532 174.889 175.510 -0.147 0.000 1.281 14 N CA -0.614 52.386 53.050 -0.083 0.000 1.212 14 N CB -1.004 37.437 38.487 -0.078 0.000 1.478 14 N HN 0.069 8.384 8.380 -0.075 0.020 0.548 15 R N 0.093 120.519 120.500 -0.123 0.000 2.919 15 R HA -0.226 3.911 4.340 -0.338 0.000 0.271 15 R C 0.197 176.387 176.300 -0.184 0.000 0.995 15 R CA 0.610 56.604 56.100 -0.176 0.000 1.158 15 R CB 0.039 30.342 30.300 0.006 0.000 1.071 15 R HN -0.445 7.716 8.270 -0.071 0.066 0.476 16 F N -1.677 118.278 119.950 0.008 0.000 2.553 16 F HA -0.288 4.247 4.527 0.014 0.000 0.292 16 F C -0.173 175.639 175.800 0.020 0.000 1.267 16 F CA 0.978 58.985 58.000 0.011 0.000 1.323 16 F CB 0.412 39.413 39.000 0.002 0.000 1.266 16 F HN -0.277 7.922 8.300 -0.168 0.000 0.537 17 N N -0.162 118.689 118.700 0.251 0.000 2.732 17 N HA 0.224 5.052 4.740 0.146 0.000 0.230 17 N C -1.602 174.013 175.510 0.174 0.000 1.487 17 N CA -1.297 51.851 53.050 0.163 0.000 0.765 17 N CB 0.359 38.915 38.487 0.116 0.000 1.384 17 N HN 0.082 8.646 8.380 0.306 0.000 0.530 18 P HA -0.059 4.454 4.420 0.155 0.000 0.225 18 P C 0.736 178.243 177.300 0.345 0.000 1.148 18 P CA 1.005 64.222 63.100 0.195 0.000 0.779 18 P CB -0.024 31.742 31.700 0.110 0.000 0.780 19 K N -2.469 118.078 120.400 0.246 0.000 2.103 19 K HA -0.292 4.174 4.320 0.243 0.000 0.207 19 K C 2.015 178.751 176.600 0.226 0.000 1.048 19 K CA 3.199 59.618 56.287 0.220 0.000 0.930 19 K CB -0.262 32.312 32.500 0.122 0.000 0.716 19 K HN 0.170 8.479 8.250 0.185 0.051 0.444 20 T N 0.535 115.203 114.554 0.190 0.000 2.857 20 T HA -0.270 4.143 4.350 0.105 0.000 0.266 20 T C 1.302 176.073 174.700 0.118 0.000 1.048 20 T CA 4.344 66.525 62.100 0.135 0.000 1.139 20 T CB -0.220 68.713 68.868 0.109 0.000 0.874 20 T HN -0.730 7.611 8.240 0.181 0.008 0.455 21 F N 2.853 122.795 119.950 -0.014 0.000 2.202 21 F HA -0.377 4.023 4.527 -0.212 0.000 0.301 21 F C 0.432 176.036 175.800 -0.328 0.000 1.082 21 F CA 2.640 60.521 58.000 -0.198 0.000 1.313 21 F CB -0.854 38.047 39.000 -0.166 0.000 1.024 21 F HN -0.743 7.772 8.300 0.358 0.000 0.495 22 F N -0.713 118.961 119.950 -0.461 0.000 2.186 22 F HA -0.386 3.435 4.527 -1.176 0.000 0.299 22 F C 1.203 176.764 175.800 -0.398 0.000 1.090 22 F CA 3.767 61.388 58.000 -0.632 0.000 1.307 22 F CB 0.449 39.319 39.000 -0.216 0.000 1.019 22 F HN -0.662 7.762 8.300 0.385 0.107 0.489 23 I N -1.226 119.337 120.570 -0.011 0.000 2.110 23 I HA -0.539 3.794 4.170 0.049 -0.133 0.236 23 I C 2.261 178.315 176.117 -0.105 0.000 1.068 23 I CA 3.468 64.763 61.300 -0.009 0.000 1.333 23 I CB -0.108 37.915 38.000 0.038 0.000 1.054 23 I HN -0.840 7.294 8.210 0.058 0.111 0.402 24 L N -1.024 120.140 121.223 -0.098 0.000 2.089 24 L HA -0.464 3.862 4.340 -0.024 0.000 0.213 24 L C 0.802 177.660 176.870 -0.020 0.000 1.079 24 L CA 3.108 57.925 54.840 -0.038 0.000 0.758 24 L CB -0.111 41.960 42.059 0.021 0.000 0.891 24 L HN -0.263 7.919 8.230 -0.080 0.000 0.433 25 H N -5.749 113.068 119.070 -0.422 0.000 2.547 25 H HA -0.078 4.262 4.556 -0.360 0.000 0.272 25 H C -0.007 175.054 175.328 -0.445 0.000 0.989 25 H CA -0.082 55.672 56.048 -0.489 0.000 1.214 25 H CB 0.486 29.788 29.762 -0.766 0.000 1.389 25 H HN -0.793 7.251 8.280 -0.374 0.011 0.577 26 D N -0.300 119.939 120.400 -0.269 0.000 2.435 26 D HA 0.067 4.543 4.640 -0.273 0.000 0.230 26 D C -0.109 176.113 176.300 -0.130 0.000 1.215 26 D CA 0.492 54.361 54.000 -0.219 0.000 0.947 26 D CB -1.406 39.313 40.800 -0.134 0.000 1.048 26 D HN 0.018 8.028 8.370 -0.250 0.210 0.512 27 I N 3.291 123.781 120.570 -0.134 0.000 2.235 27 I HA -0.246 3.873 4.170 -0.086 0.000 0.241 27 I C 1.324 177.400 176.117 -0.069 0.000 1.085 27 I CA 2.185 63.426 61.300 -0.097 0.000 1.378 27 I CB 0.373 38.309 38.000 -0.107 0.000 1.076 27 I HN -0.407 7.704 8.210 -0.165 0.000 0.415 28 N N -1.315 117.344 118.700 -0.067 0.000 2.370 28 N HA -0.140 4.578 4.740 -0.038 0.000 0.198 28 N C -0.772 174.720 175.510 -0.031 0.000 1.156 28 N CA -0.409 52.614 53.050 -0.044 0.000 0.839 28 N CB 0.029 38.491 38.487 -0.041 0.000 0.989 28 N HN -0.233 8.097 8.380 -0.083 0.000 0.468 29 S N -2.217 113.463 115.700 -0.033 0.000 3.447 29 S HA -0.259 4.209 4.470 -0.003 0.000 0.371 29 S C -0.467 174.136 174.600 0.005 0.000 0.951 29 S CA 0.969 59.163 58.200 -0.009 0.000 1.269 29 S CB -0.572 62.625 63.200 -0.005 0.000 0.919 29 S HN 0.110 8.185 8.310 -0.051 0.205 0.516 30 D N 0.800 121.204 120.400 0.006 0.000 2.360 30 D HA 0.038 4.686 4.640 0.013 0.000 0.210 30 D C 1.307 177.637 176.300 0.051 0.000 1.047 30 D CA -0.162 53.849 54.000 0.018 0.000 0.854 30 D CB -0.098 40.705 40.800 0.005 0.000 0.936 30 D HN -0.129 8.236 8.370 -0.009 0.000 0.514 31 G N -0.799 108.057 108.800 0.093 0.000 2.184 31 G HA2 -0.335 3.757 3.960 0.219 0.000 0.264 31 G HA3 -0.335 3.677 3.960 0.086 0.000 0.264 31 G C -1.880 173.168 174.900 0.247 0.000 0.975 31 G CA 0.456 45.651 45.100 0.158 0.000 0.642 31 G HN 0.100 8.382 8.290 0.081 0.057 0.536 32 V N -4.729 115.296 119.914 0.185 0.000 3.159 32 V HA 0.651 5.074 4.120 0.379 -0.075 0.308 32 V C -2.265 173.857 176.094 0.047 0.000 1.190 32 V CA -2.626 59.790 62.300 0.193 0.000 1.037 32 V CB 3.636 35.522 31.823 0.106 0.000 1.060 32 V HN -0.662 7.773 8.190 0.104 -0.182 0.437 33 L N 1.898 123.124 121.223 0.005 0.000 2.349 33 L HA 0.392 4.654 4.340 -0.130 0.000 0.278 33 L C -1.027 175.821 176.870 -0.036 0.000 0.996 33 L CA -1.135 53.642 54.840 -0.106 0.000 0.825 33 L CB 1.222 43.142 42.059 -0.233 0.000 1.243 33 L HN -0.163 8.120 8.230 0.088 0.000 0.412 34 D N 2.898 123.276 120.400 -0.037 0.000 2.487 34 D HA 0.306 5.089 4.640 0.015 -0.134 0.262 34 D C 0.820 177.117 176.300 -0.006 0.000 1.130 34 D CA -2.100 51.896 54.000 -0.006 0.000 1.038 34 D CB 1.695 42.493 40.800 -0.003 0.000 1.142 34 D HN 0.185 8.520 8.370 -0.057 0.000 0.575 35 E N -1.223 118.988 120.200 0.018 0.000 2.396 35 E HA -0.417 3.971 4.350 0.063 0.000 0.200 35 E C 1.324 177.933 176.600 0.015 0.000 1.023 35 E CA 3.178 59.600 56.400 0.038 0.000 0.857 35 E CB -0.137 29.591 29.700 0.046 0.000 0.775 35 E HN 0.508 8.882 8.360 0.023 0.000 0.525 36 Q N -2.363 117.430 119.800 -0.012 0.000 2.269 36 Q HA -0.128 4.204 4.340 -0.013 0.000 0.201 36 Q C 2.194 178.154 176.000 -0.067 0.000 0.946 36 Q CA 2.435 58.221 55.803 -0.028 0.000 0.877 36 Q CB -0.359 28.362 28.738 -0.028 0.000 0.963 36 Q HN -0.649 7.752 8.270 -0.014 -0.140 0.472 37 E N 0.217 120.359 120.200 -0.096 0.000 2.122 37 E HA -0.104 4.150 4.350 -0.160 0.000 0.190 37 E C 2.442 178.901 176.600 -0.235 0.000 0.977 37 E CA 2.245 58.547 56.400 -0.164 0.000 0.820 37 E CB 0.188 29.776 29.700 -0.186 0.000 0.770 37 E HN -0.192 8.014 8.360 -0.077 0.107 0.462 38 L N -2.021 119.076 121.223 -0.209 0.000 2.156 38 L HA -0.217 3.715 4.340 -0.680 0.000 0.208 38 L C 1.813 178.473 176.870 -0.350 0.000 1.095 38 L CA 2.665 57.259 54.840 -0.410 0.000 0.770 38 L CB -0.635 41.367 42.059 -0.095 0.000 0.914 38 L HN -0.509 7.649 8.230 -0.119 0.000 0.439 39 E N -0.074 120.106 120.200 -0.033 0.000 2.058 39 E HA -0.468 4.059 4.350 0.296 0.000 0.194 39 E C 1.734 178.332 176.600 -0.002 0.000 0.997 39 E CA 3.311 59.768 56.400 0.094 0.000 0.801 39 E CB -0.046 29.688 29.700 0.057 0.000 0.746 39 E HN -0.542 7.787 8.360 -0.028 0.015 0.450 40 A N -1.426 121.338 122.820 -0.094 0.000 2.014 40 A HA -0.116 4.170 4.320 -0.056 0.000 0.218 40 A C 2.216 179.695 177.584 -0.174 0.000 1.163 40 A CA 2.626 54.599 52.037 -0.105 0.000 0.652 40 A CB -0.517 18.415 19.000 -0.113 0.000 0.808 40 A HN -0.634 7.451 8.150 -0.107 0.000 0.449 41 L N -2.123 118.904 121.223 -0.327 0.000 2.217 41 L HA -0.302 3.852 4.340 -0.309 0.000 0.211 41 L C 1.555 178.215 176.870 -0.350 0.000 1.107 41 L CA 2.233 56.824 54.840 -0.416 0.000 0.783 41 L CB -0.109 41.592 42.059 -0.597 0.000 0.919 41 L HN -0.414 7.481 8.230 -0.370 0.113 0.442 42 F N -1.962 117.965 119.950 -0.038 0.000 2.147 42 F HA -0.162 4.359 4.527 -0.010 0.000 0.291 42 F C 2.237 178.020 175.800 -0.028 0.000 1.093 42 F CA 2.104 60.091 58.000 -0.021 0.000 1.263 42 F CB -0.691 38.301 39.000 -0.015 0.000 1.036 42 F HN -0.301 7.746 8.300 -0.378 0.026 0.481 43 T N 0.464 115.103 114.554 0.141 0.000 2.803 43 T HA -0.442 3.939 4.350 0.051 0.000 0.269 43 T C 1.468 176.184 174.700 0.027 0.000 1.052 43 T CA 4.599 66.734 62.100 0.058 0.000 1.136 43 T CB -0.387 68.499 68.868 0.030 0.000 0.864 43 T HN -0.580 7.748 8.240 0.146 0.000 0.467 44 K N 0.445 120.845 120.400 0.000 0.000 2.103 44 K HA -0.223 4.093 4.320 -0.007 0.000 0.204 44 K C 2.816 179.424 176.600 0.012 0.000 1.052 44 K CA 2.747 59.026 56.287 -0.014 0.000 0.945 44 K CB -0.093 32.370 32.500 -0.062 0.000 0.722 44 K HN -0.562 7.658 8.250 -0.020 0.018 0.443 45 E N -0.247 119.969 120.200 0.027 0.000 2.160 45 E HA -0.286 4.089 4.350 0.041 0.000 0.195 45 E C 2.725 179.386 176.600 0.101 0.000 0.991 45 E CA 2.768 59.206 56.400 0.063 0.000 0.810 45 E CB -0.465 29.295 29.700 0.101 0.000 0.742 45 E HN -0.612 7.676 8.360 0.020 0.084 0.466 46 L N -2.619 118.666 121.223 0.104 0.000 2.275 46 L HA -0.236 4.273 4.340 0.282 0.000 0.215 46 L C 2.055 179.016 176.870 0.153 0.000 1.119 46 L CA 2.405 57.339 54.840 0.157 0.000 0.790 46 L CB -0.731 41.341 42.059 0.022 0.000 0.919 46 L HN -0.651 7.614 8.230 0.080 0.013 0.443 47 E N -1.927 118.323 120.200 0.084 0.000 2.208 47 E HA -0.185 4.210 4.350 0.074 0.000 0.193 47 E C 1.200 177.837 176.600 0.061 0.000 0.988 47 E CA 2.124 58.563 56.400 0.064 0.000 0.828 47 E CB -0.519 29.199 29.700 0.030 0.000 0.763 47 E HN 0.118 8.331 8.360 0.061 0.184 0.478 48 K N -2.747 117.689 120.400 0.060 0.000 2.437 48 K HA -0.030 4.310 4.320 0.033 0.000 0.198 48 K C -0.164 176.466 176.600 0.050 0.000 1.024 48 K CA 0.766 57.080 56.287 0.045 0.000 1.148 48 K CB -0.284 32.237 32.500 0.036 0.000 0.860 48 K HN -0.541 7.620 8.250 0.064 0.127 0.515 49 V N -3.563 116.397 119.914 0.076 0.000 3.744 49 V HA -0.022 4.095 4.120 -0.006 0.000 0.183 49 V C 0.253 176.343 176.094 -0.007 0.000 1.397 49 V CA 0.792 63.112 62.300 0.033 0.000 1.244 49 V CB 2.016 33.878 31.823 0.065 0.000 1.227 49 V HN -0.581 7.479 8.190 0.111 0.196 0.569 50 Y N -0.432 119.876 120.300 0.013 0.000 2.697 50 Y HA -0.220 4.336 4.550 0.010 0.000 0.471 50 Y C -0.477 175.428 175.900 0.008 0.000 1.418 50 Y CA 1.567 59.673 58.100 0.011 0.000 2.076 50 Y CB 0.941 39.408 38.460 0.012 0.000 1.805 50 Y HN -0.356 8.049 8.280 0.369 0.096 0.660 51 D N -1.113 119.417 120.400 0.217 0.000 3.171 51 D HA 0.242 4.935 4.640 0.088 0.000 0.240 51 D C -2.489 173.868 176.300 0.094 0.000 1.432 51 D CA -1.311 52.753 54.000 0.106 0.000 0.892 51 D CB 1.064 41.899 40.800 0.058 0.000 1.499 51 D HN 0.076 8.644 8.370 0.331 0.000 0.597 52 P HA 0.026 4.480 4.420 0.056 0.000 0.274 52 P C -1.292 176.029 177.300 0.035 0.000 1.260 52 P CA -0.139 62.992 63.100 0.051 0.000 0.793 52 P CB 0.819 32.536 31.700 0.029 0.000 1.048 53 K N -1.347 119.068 120.400 0.024 0.000 2.908 53 K HA 0.016 4.346 4.320 0.016 0.000 0.290 53 K C -1.057 175.550 176.600 0.012 0.000 2.706 53 K CA 0.424 56.722 56.287 0.018 0.000 1.454 53 K CB 0.223 32.735 32.500 0.019 0.000 2.981 53 K HN 0.656 8.919 8.250 0.021 0.000 0.361 54 N N -0.636 118.070 118.700 0.011 0.000 2.471 54 N HA 0.023 4.766 4.740 0.005 0.000 0.270 54 N C -1.782 173.733 175.510 0.008 0.000 1.490 54 N CA -0.087 52.967 53.050 0.007 0.000 0.850 54 N CB 1.080 39.571 38.487 0.006 0.000 1.411 54 N HN -0.361 8.027 8.380 0.014 0.000 0.488 55 E N 0.837 121.042 120.200 0.010 0.000 2.281 55 E HA 0.217 4.572 4.350 0.008 0.000 0.262 55 E C -1.371 175.233 176.600 0.006 0.000 0.933 55 E CA -0.715 55.691 56.400 0.010 0.000 0.809 55 E CB 1.546 31.256 29.700 0.016 0.000 1.242 55 E HN -0.262 8.105 8.360 0.012 0.000 0.418 56 E N 3.023 123.226 120.200 0.005 0.000 2.675 56 E HA 0.300 4.648 4.350 -0.004 0.000 0.236 56 E C -2.068 174.532 176.600 0.001 0.000 1.059 56 E CA -0.142 56.258 56.400 -0.000 0.000 0.775 56 E CB 0.187 29.886 29.700 -0.002 0.000 1.356 56 E HN 0.415 8.778 8.360 0.006 0.000 0.403 57 D N 0.588 120.990 120.400 0.003 0.000 2.090 57 D HA -0.116 4.526 4.640 0.002 0.000 0.132 57 D C -0.611 175.696 176.300 0.012 0.000 1.489 57 D CA 1.346 55.350 54.000 0.007 0.000 1.067 57 D CB 0.712 41.520 40.800 0.013 0.000 2.840 57 D HN -0.191 8.181 8.370 0.003 0.000 0.222 58 D N -0.323 120.094 120.400 0.028 0.000 2.265 58 D HA -0.199 4.477 4.640 0.061 0.000 0.208 58 D C 0.331 176.642 176.300 0.019 0.000 0.977 58 D CA 2.495 56.529 54.000 0.056 0.000 0.871 58 D CB -0.194 40.666 40.800 0.100 0.000 0.925 58 D HN 0.087 8.475 8.370 0.030 0.000 0.485 59 M N -3.102 116.483 119.600 -0.025 0.000 3.029 59 M HA 0.172 4.538 4.480 -0.190 0.000 0.267 59 M C -0.749 175.503 176.300 -0.079 0.000 1.270 59 M CA -0.643 54.597 55.300 -0.100 0.000 1.101 59 M CB -2.207 30.340 32.600 -0.088 0.000 1.266 59 M HN -0.132 8.102 8.290 -0.008 0.052 0.503 60 R N -1.701 118.767 120.500 -0.054 0.000 3.718 60 R HA 0.081 4.391 4.340 -0.049 0.000 0.136 60 R C 2.313 178.594 176.300 -0.030 0.000 0.698 60 R CA 0.846 56.922 56.100 -0.040 0.000 1.110 60 R CB 1.708 31.994 30.300 -0.022 0.000 1.594 60 R HN -0.727 7.429 8.270 -0.038 0.091 0.490 61 E N 0.673 120.865 120.200 -0.012 0.000 2.085 61 E HA -0.299 4.049 4.350 -0.003 0.000 0.194 61 E C 1.914 178.514 176.600 -0.001 0.000 0.994 61 E CA 3.090 59.490 56.400 0.000 0.000 0.801 61 E CB 0.130 29.840 29.700 0.017 0.000 0.743 61 E HN -0.425 7.932 8.360 -0.005 0.000 0.453 62 M N -2.884 116.715 119.600 -0.003 0.000 2.557 62 M HA -0.170 4.332 4.480 0.036 0.000 0.259 62 M C 0.972 177.244 176.300 -0.047 0.000 1.086 62 M CA 2.846 58.147 55.300 0.001 0.000 1.096 62 M CB -0.760 31.851 32.600 0.018 0.000 1.424 62 M HN -0.377 7.905 8.290 -0.005 0.005 0.488 63 E N 0.338 120.498 120.200 -0.067 0.000 2.324 63 E HA -0.482 3.808 4.350 -0.099 0.000 0.205 63 E C 1.631 178.197 176.600 -0.058 0.000 1.031 63 E CA 2.916 59.272 56.400 -0.074 0.000 0.836 63 E CB -1.351 28.314 29.700 -0.058 0.000 0.742 63 E HN 0.015 8.143 8.360 -0.061 0.195 0.491 64 E N -1.563 118.616 120.200 -0.036 0.000 2.267 64 E HA -0.355 3.975 4.350 -0.032 0.000 0.197 64 E C 2.215 178.796 176.600 -0.032 0.000 0.998 64 E CA 2.160 58.544 56.400 -0.027 0.000 0.830 64 E CB -0.608 29.087 29.700 -0.009 0.000 0.751 64 E HN -0.705 7.577 8.360 -0.027 0.062 0.491 65 E N -0.189 119.993 120.200 -0.030 0.000 2.051 65 E HA -0.218 4.125 4.350 -0.011 0.000 0.189 65 E C 1.994 178.552 176.600 -0.069 0.000 0.979 65 E CA 2.462 58.848 56.400 -0.023 0.000 0.803 65 E CB -0.144 29.566 29.700 0.016 0.000 0.761 65 E HN 0.702 8.875 8.360 -0.030 0.168 0.451 66 R N -0.599 119.842 120.500 -0.099 0.000 2.096 66 R HA -0.313 3.919 4.340 -0.181 0.000 0.240 66 R C 2.649 178.805 176.300 -0.241 0.000 1.139 66 R CA 3.387 59.386 56.100 -0.169 0.000 0.952 66 R CB -0.152 30.067 30.300 -0.135 0.000 0.854 66 R HN -0.428 7.788 8.270 -0.090 0.000 0.436 67 L N -2.333 118.796 121.223 -0.156 0.000 2.201 67 L HA -0.293 3.940 4.340 -0.177 0.000 0.212 67 L C 2.019 178.818 176.870 -0.119 0.000 1.105 67 L CA 3.093 57.849 54.840 -0.140 0.000 0.775 67 L CB -0.635 41.376 42.059 -0.081 0.000 0.913 67 L HN -0.559 7.603 8.230 -0.114 0.000 0.440 68 R N -0.758 119.689 120.500 -0.089 0.000 2.096 68 R HA -0.284 4.050 4.340 -0.010 0.000 0.235 68 R C 2.230 178.507 176.300 -0.037 0.000 1.127 68 R CA 2.839 58.916 56.100 -0.038 0.000 0.968 68 R CB -0.543 29.744 30.300 -0.022 0.000 0.861 68 R HN -0.830 7.248 8.270 -0.087 0.140 0.440 69 M N -1.337 118.187 119.600 -0.127 0.000 2.216 69 M HA -0.122 4.386 4.480 0.047 0.000 0.264 69 M C 1.862 178.009 176.300 -0.255 0.000 1.080 69 M CA 3.814 59.046 55.300 -0.114 0.000 1.153 69 M CB -0.074 32.464 32.600 -0.103 0.000 1.356 69 M HN -0.465 7.708 8.290 -0.180 0.010 0.432 70 R N -0.276 119.847 120.500 -0.628 0.000 2.139 70 R HA -0.418 3.598 4.340 -0.541 0.000 0.243 70 R C 2.430 178.664 176.300 -0.110 0.000 1.145 70 R CA 3.843 59.651 56.100 -0.487 0.000 0.976 70 R CB -0.134 29.892 30.300 -0.456 0.000 0.866 70 R HN 0.033 7.869 8.270 -0.724 0.000 0.449 71 E N -2.035 118.124 120.200 -0.069 0.000 2.042 71 E HA -0.212 4.137 4.350 -0.000 0.000 0.189 71 E C 1.946 178.581 176.600 0.058 0.000 0.974 71 E CA 2.649 59.050 56.400 0.003 0.000 0.806 71 E CB -0.030 29.670 29.700 -0.001 0.000 0.769 71 E HN -0.361 7.912 8.360 -0.108 0.022 0.451 72 H N 1.456 120.535 119.070 0.014 0.000 2.352 72 H HA -0.321 4.266 4.556 0.052 0.000 0.299 72 H C 2.414 177.800 175.328 0.098 0.000 1.097 72 H CA 4.007 60.087 56.048 0.054 0.000 1.311 72 H CB 0.122 29.916 29.762 0.053 0.000 1.377 72 H HN -0.645 7.732 8.280 0.161 0.000 0.504 73 V N -0.250 119.820 119.914 0.260 0.000 2.283 73 V HA -0.418 3.873 4.120 0.285 0.000 0.243 73 V C 1.871 178.067 176.094 0.170 0.000 1.039 73 V CA 4.607 67.063 62.300 0.260 0.000 1.016 73 V CB -0.247 31.789 31.823 0.355 0.000 0.650 73 V HN 0.258 8.596 8.190 0.253 0.004 0.449 74 M N -2.912 116.771 119.600 0.138 0.000 2.446 74 M HA -0.306 4.244 4.480 0.117 0.000 0.263 74 M C 1.257 177.592 176.300 0.059 0.000 1.066 74 M CA 2.188 57.547 55.300 0.099 0.000 1.087 74 M CB -0.993 31.653 32.600 0.076 0.000 1.406 74 M HN -0.704 7.669 8.290 0.139 0.000 0.459 75 K N -3.279 117.135 120.400 0.024 0.000 2.244 75 K HA -0.010 4.369 4.320 0.013 -0.051 0.200 75 K C 0.812 177.404 176.600 -0.015 0.000 1.052 75 K CA 1.132 57.412 56.287 -0.012 0.000 0.980 75 K CB 1.162 33.627 32.500 -0.059 0.000 0.838 75 K HN 0.127 8.241 8.250 0.022 0.149 0.481 76 N N -3.114 115.548 118.700 -0.062 0.000 2.373 76 N HA -0.013 4.793 4.740 0.111 0.000 0.181 76 N C 0.632 176.197 175.510 0.091 0.000 1.082 76 N CA 1.611 54.670 53.050 0.015 0.000 0.885 76 N CB 1.498 39.903 38.487 -0.137 0.000 0.977 76 N HN 0.198 8.398 8.380 -0.101 0.120 0.462 77 V N -2.045 117.930 119.914 0.101 0.000 3.307 77 V HA 0.113 4.274 4.120 0.068 0.000 0.244 77 V C -0.853 175.306 176.094 0.108 0.000 1.196 77 V CA 0.873 63.249 62.300 0.127 0.000 1.132 77 V CB 1.237 33.207 31.823 0.245 0.000 0.875 77 V HN -0.127 8.122 8.190 0.098 0.000 0.468 78 D N 0.863 121.323 120.400 0.101 0.000 2.455 78 D HA -0.235 4.464 4.640 0.099 0.000 0.265 78 D C 0.049 176.381 176.300 0.053 0.000 1.284 78 D CA 1.230 55.280 54.000 0.083 0.000 0.944 78 D CB -0.071 40.771 40.800 0.070 0.000 1.121 78 D HN -0.684 7.747 8.370 0.101 0.000 0.525 79 T N 1.820 116.402 114.554 0.048 0.000 2.818 79 T HA -0.129 4.215 4.350 -0.010 0.000 0.246 79 T C 0.635 175.347 174.700 0.020 0.000 1.036 79 T CA 1.899 64.006 62.100 0.012 0.000 1.160 79 T CB 0.772 69.640 68.868 0.000 0.000 0.869 79 T HN -0.124 8.158 8.240 0.071 0.000 0.419 80 N N -1.516 117.202 118.700 0.029 0.000 2.251 80 N HA 0.019 4.772 4.740 0.021 0.000 0.217 80 N C -1.083 174.445 175.510 0.031 0.000 1.124 80 N CA -0.434 52.632 53.050 0.026 0.000 0.843 80 N CB -0.058 38.443 38.487 0.023 0.000 1.024 80 N HN -0.351 8.052 8.380 0.038 0.000 0.501 81 Q N -2.590 117.232 119.800 0.037 0.000 2.420 81 Q HA -0.294 4.073 4.340 0.045 0.000 0.367 81 Q C -1.147 174.874 176.000 0.035 0.000 1.369 81 Q CA 1.314 57.140 55.803 0.038 0.000 1.080 81 Q CB -1.705 27.052 28.738 0.032 0.000 1.223 81 Q HN 0.038 8.247 8.270 0.041 0.086 0.315 82 D N -0.044 120.380 120.400 0.040 0.000 2.582 82 D HA 0.096 4.754 4.640 0.030 0.000 0.246 82 D C 0.256 176.580 176.300 0.039 0.000 1.334 82 D CA -0.102 53.919 54.000 0.036 0.000 0.805 82 D CB 0.457 41.278 40.800 0.035 0.000 1.087 82 D HN -0.134 8.265 8.370 0.048 0.000 0.499 83 R N -6.887 113.640 120.500 0.045 0.000 4.010 83 R HA -0.438 3.936 4.340 0.056 0.000 0.409 83 R C -2.510 173.820 176.300 0.050 0.000 1.120 83 R CA 1.613 57.742 56.100 0.048 0.000 1.244 83 R CB -2.092 28.231 30.300 0.038 0.000 1.799 83 R HN -0.228 8.006 8.270 0.047 0.064 0.559 84 L N -3.470 117.784 121.223 0.052 0.000 2.362 84 L HA 0.318 4.688 4.340 0.050 0.000 0.275 84 L C -0.497 176.418 176.870 0.076 0.000 0.998 84 L CA -0.904 53.968 54.840 0.055 0.000 0.820 84 L CB 2.845 44.930 42.059 0.043 0.000 1.270 84 L HN -0.669 7.442 8.230 0.051 0.150 0.415 85 V N 5.293 125.264 119.914 0.096 0.000 2.417 85 V HA 0.248 4.451 4.120 0.137 0.000 0.291 85 V C -1.045 175.150 176.094 0.168 0.000 1.024 85 V CA -0.944 61.443 62.300 0.145 0.000 0.861 85 V CB 2.189 34.121 31.823 0.181 0.000 0.985 85 V HN 0.184 8.422 8.190 0.081 0.000 0.436 86 T N 2.894 117.534 114.554 0.143 0.000 2.927 86 T HA 0.280 4.699 4.350 0.116 0.000 0.281 86 T C 0.460 175.194 174.700 0.057 0.000 0.998 86 T CA -1.821 60.338 62.100 0.099 0.000 1.019 86 T CB 2.030 70.929 68.868 0.051 0.000 1.061 86 T HN 0.110 8.428 8.240 0.131 0.000 0.518 87 L N 2.032 123.171 121.223 -0.141 0.000 2.093 87 L HA -0.270 3.691 4.340 -0.633 0.000 0.208 87 L C 0.879 177.708 176.870 -0.069 0.000 1.085 87 L CA 3.708 58.318 54.840 -0.383 0.000 0.755 87 L CB -0.055 41.662 42.059 -0.570 0.000 0.904 87 L HN 0.610 8.771 8.230 -0.115 0.000 0.435 88 E N -0.911 119.262 120.200 -0.045 0.000 2.001 88 E HA -0.447 3.882 4.350 -0.036 0.000 0.195 88 E C 2.265 178.865 176.600 0.002 0.000 1.002 88 E CA 3.576 59.963 56.400 -0.021 0.000 0.819 88 E CB -0.750 28.938 29.700 -0.019 0.000 0.769 88 E HN -0.009 8.305 8.360 -0.056 0.013 0.454 89 E N -2.034 118.181 120.200 0.024 0.000 2.160 89 E HA -0.289 4.046 4.350 -0.025 0.000 0.195 89 E C 2.250 178.867 176.600 0.029 0.000 0.991 89 E CA 1.966 58.374 56.400 0.014 0.000 0.810 89 E CB -0.650 29.069 29.700 0.032 0.000 0.742 89 E HN -0.678 7.699 8.360 0.028 0.000 0.466 90 F N 1.944 121.873 119.950 -0.035 0.000 2.075 90 F HA -0.297 4.238 4.527 0.013 0.000 0.297 90 F C 1.346 177.123 175.800 -0.038 0.000 1.113 90 F CA 3.001 61.002 58.000 0.002 0.000 1.218 90 F CB 0.144 39.199 39.000 0.090 0.000 0.984 90 F HN -0.506 7.910 8.300 0.231 0.023 0.472 91 L N -1.545 119.546 121.223 -0.220 0.000 2.051 91 L HA -0.498 3.531 4.340 -0.519 0.000 0.214 91 L C 2.201 178.864 176.870 -0.345 0.000 1.076 91 L CA 2.927 57.567 54.840 -0.334 0.000 0.758 91 L CB -0.564 41.435 42.059 -0.100 0.000 0.890 91 L HN -0.050 8.241 8.230 0.101 0.000 0.433 92 A N -1.261 121.413 122.820 -0.243 0.000 1.849 92 A HA -0.486 3.723 4.320 -0.186 0.000 0.217 92 A C 2.124 179.502 177.584 -0.344 0.000 1.202 92 A CA 3.457 55.356 52.037 -0.231 0.000 0.629 92 A CB -1.117 17.780 19.000 -0.172 0.000 0.834 92 A HN -0.414 7.630 8.150 -0.173 0.003 0.447 93 S N -3.461 111.987 115.700 -0.419 0.000 2.423 93 S HA -0.323 3.664 4.470 -0.804 0.000 0.238 93 S C 1.151 175.453 174.600 -0.497 0.000 1.028 93 S CA 2.782 60.638 58.200 -0.573 0.000 1.000 93 S CB -0.296 62.634 63.200 -0.449 0.000 0.797 93 S HN -0.186 7.916 8.310 -0.347 0.000 0.487 94 T N -2.240 112.027 114.554 -0.479 0.000 3.082 94 T HA -0.005 4.175 4.350 -0.285 0.000 0.235 94 T C 1.559 176.109 174.700 -0.249 0.000 0.991 94 T CA 1.654 63.533 62.100 -0.369 0.000 1.220 94 T CB 1.073 69.649 68.868 -0.486 0.000 0.909 94 T HN -0.517 7.223 8.240 -0.549 0.170 0.424 95 Q N 0.330 119.988 119.800 -0.236 0.000 2.082 95 Q HA -0.432 3.840 4.340 -0.114 0.000 0.211 95 Q C 1.968 177.903 176.000 -0.109 0.000 1.002 95 Q CA 2.636 58.354 55.803 -0.141 0.000 0.868 95 Q CB 0.075 28.741 28.738 -0.120 0.000 0.931 95 Q HN 0.396 8.378 8.270 -0.294 0.112 0.414 96 R N -1.996 118.427 120.500 -0.128 0.000 2.710 96 R HA -0.221 4.091 4.340 -0.047 0.000 0.301 96 R C 0.233 176.520 176.300 -0.022 0.000 1.331 96 R CA 0.122 56.179 56.100 -0.072 0.000 0.996 96 R CB -1.715 28.527 30.300 -0.098 0.000 1.075 96 R HN -0.420 7.744 8.270 -0.177 0.000 0.500 97 K N 2.006 122.399 120.400 -0.013 0.000 2.034 97 K HA -0.363 3.953 4.320 -0.007 0.000 0.214 97 K C 0.452 177.088 176.600 0.060 0.000 1.051 97 K CA 2.925 59.217 56.287 0.008 0.000 0.931 97 K CB 0.190 32.690 32.500 -0.000 0.000 0.715 97 K HN -0.015 8.210 8.250 -0.023 0.011 0.446 98 E N -1.087 119.149 120.200 0.060 0.000 1.909 98 E HA -0.185 4.195 4.350 0.051 0.000 0.253 98 E C -0.636 176.071 176.600 0.178 0.000 1.268 98 E CA 0.837 57.283 56.400 0.077 0.000 0.999 98 E CB -1.785 27.946 29.700 0.053 0.000 1.072 98 E HN 0.095 8.478 8.360 0.038 0.000 0.428 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.510 4.527 -0.028 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 8.363 8.300 0.119 0.008 0.574