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 1u5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGSRVLHVVQ TLYPFSSVTE EELNFEKGET MEVIEKPEND PEWWKCKNAR DATA SEQUENCE GQVGLVPKNY VVVLSDGPAL H 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 Q HA 0.000 4.336 4.340 -0.006 0.000 0.000 1 Q C 0.000 175.996 176.000 -0.007 0.000 0.000 1 Q CA 0.000 55.800 55.803 -0.005 0.000 0.000 1 Q CB 0.000 28.736 28.738 -0.004 0.000 0.000 2 G N 1.100 109.895 108.800 -0.007 0.000 4.132 2 G HA2 0.257 4.210 3.960 -0.012 0.000 0.269 2 G HA3 0.257 4.212 3.960 -0.009 0.000 0.269 2 G C -1.644 173.250 174.900 -0.009 0.000 2.594 2 G CA 0.460 45.554 45.100 -0.010 0.000 0.600 2 G HN -0.444 7.843 8.290 -0.006 0.000 0.341 3 S N -0.249 115.444 115.700 -0.011 0.000 2.779 3 S HA 0.107 4.572 4.470 -0.008 0.000 0.235 3 S C -0.755 173.836 174.600 -0.016 0.000 0.764 3 S CA -0.287 57.907 58.200 -0.010 0.000 1.050 3 S CB 0.930 64.127 63.200 -0.005 0.000 1.485 3 S HN -0.328 7.974 8.310 -0.013 0.000 0.485 4 R N 2.577 123.063 120.500 -0.023 0.000 2.594 4 R HA 0.066 4.390 4.340 -0.026 0.000 0.272 4 R C -0.314 175.958 176.300 -0.046 0.000 1.074 4 R CA -0.205 55.876 56.100 -0.032 0.000 1.105 4 R CB 1.033 31.311 30.300 -0.036 0.000 1.008 4 R HN -0.464 7.792 8.270 -0.022 0.000 0.472 5 V N 3.884 123.768 119.914 -0.050 0.000 2.382 5 V HA -0.192 3.896 4.120 -0.053 0.000 0.250 5 V C -0.625 175.394 176.094 -0.126 0.000 1.069 5 V CA 1.274 63.535 62.300 -0.065 0.000 1.130 5 V CB -1.240 30.553 31.823 -0.050 0.000 1.165 5 V HN 0.308 8.473 8.190 -0.041 0.000 0.483 6 L N 5.125 126.241 121.223 -0.179 0.000 2.638 6 L HA 0.225 4.322 4.340 -0.405 0.000 0.195 6 L C -1.350 175.058 176.870 -0.770 0.000 1.065 6 L CA 0.466 55.052 54.840 -0.422 0.000 0.859 6 L CB 2.056 43.937 42.059 -0.297 0.000 1.269 6 L HN -0.274 7.885 8.230 -0.119 0.000 0.484 7 H N -3.610 115.448 119.070 -0.019 0.000 2.562 7 H HA 0.290 5.098 4.556 0.015 -0.243 0.230 7 H C -1.480 173.862 175.328 0.022 0.000 1.415 7 H CA -1.504 54.544 56.048 0.000 0.000 1.454 7 H CB 0.582 30.327 29.762 -0.029 0.000 1.716 7 H HN -0.045 8.185 8.280 -0.083 0.000 0.538 8 V N 3.211 123.174 119.914 0.082 0.000 3.096 8 V HA -0.134 4.026 4.120 0.067 0.000 0.306 8 V C -0.669 175.487 176.094 0.104 0.000 1.088 8 V CA 0.168 62.511 62.300 0.073 0.000 1.129 8 V CB 0.940 32.786 31.823 0.038 0.000 1.014 8 V HN 0.040 8.250 8.190 0.034 0.000 0.486 9 V N -1.334 118.637 119.914 0.095 0.000 2.777 9 V HA 0.747 5.090 4.120 0.108 -0.159 0.306 9 V C -1.900 174.246 176.094 0.086 0.000 1.112 9 V CA -2.867 59.498 62.300 0.108 0.000 0.917 9 V CB 2.784 34.696 31.823 0.148 0.000 1.018 9 V HN -0.335 7.901 8.190 0.076 0.000 0.426 10 Q N 6.436 126.281 119.800 0.074 0.000 2.278 10 Q HA 0.347 4.732 4.340 0.076 0.000 0.257 10 Q C 0.057 176.101 176.000 0.073 0.000 0.928 10 Q CA -1.529 54.313 55.803 0.064 0.000 0.932 10 Q CB 1.832 30.588 28.738 0.031 0.000 1.221 10 Q HN 0.084 8.395 8.270 0.069 0.000 0.434 11 T N 4.837 119.467 114.554 0.127 0.000 2.903 11 T HA -0.239 4.256 4.350 0.241 0.000 0.314 11 T C -0.077 174.577 174.700 -0.077 0.000 1.078 11 T CA 2.499 64.694 62.100 0.159 0.000 1.114 11 T CB 0.527 69.568 68.868 0.288 0.000 0.987 11 T HN 0.153 8.482 8.240 0.147 0.000 0.548 12 L N 1.621 122.684 121.223 -0.266 0.000 2.672 12 L HA 0.191 4.196 4.340 -0.557 0.000 0.236 12 L C -0.805 175.311 176.870 -1.257 0.000 1.092 12 L CA -0.022 54.330 54.840 -0.813 0.000 0.887 12 L CB 1.755 43.147 42.059 -1.112 0.000 1.168 12 L HN -0.273 7.883 8.230 -0.123 0.000 0.502 13 Y N -4.569 115.685 120.300 -0.077 0.000 2.544 13 Y HA 0.325 4.817 4.550 -0.096 0.000 0.342 13 Y C -2.833 172.965 175.900 -0.170 0.000 1.062 13 Y CA -3.226 54.805 58.100 -0.116 0.000 1.023 13 Y CB 1.673 40.033 38.460 -0.167 0.000 1.308 13 Y HN -0.812 7.341 8.280 -0.211 0.000 0.457 14 P HA 0.100 4.546 4.420 -0.266 -0.186 0.256 14 P C -1.509 175.714 177.300 -0.129 0.000 1.688 14 P CA -0.316 62.699 63.100 -0.142 0.000 1.162 14 P CB -1.460 30.198 31.700 -0.070 0.000 1.870 15 F N 5.417 125.076 119.950 -0.484 0.000 2.426 15 F HA -0.055 4.426 4.527 -0.078 0.000 0.309 15 F C -0.945 174.735 175.800 -0.199 0.000 1.246 15 F CA -0.003 57.840 58.000 -0.262 0.000 1.229 15 F CB 1.515 40.395 39.000 -0.199 0.000 1.255 15 F HN -0.375 7.534 8.300 -0.613 0.024 0.558 16 S N 2.640 117.611 115.700 -1.216 0.000 2.779 16 S HA 0.190 4.435 4.470 -0.376 0.000 0.293 16 S C -1.852 172.226 174.600 -0.869 0.000 1.150 16 S CA -0.325 57.431 58.200 -0.740 0.000 1.057 16 S CB 1.526 64.427 63.200 -0.498 0.000 1.021 16 S HN -0.012 6.635 8.310 -2.771 0.000 0.485 17 S N 5.152 120.649 115.700 -0.337 0.000 2.756 17 S HA 0.160 4.503 4.470 -0.212 0.000 0.303 17 S C -2.178 172.390 174.600 -0.054 0.000 1.135 17 S CA -0.591 57.526 58.200 -0.138 0.000 1.066 17 S CB 0.716 63.990 63.200 0.124 0.000 1.008 17 S HN 0.143 8.364 8.310 -0.148 0.000 0.482 18 V N 0.983 120.858 119.914 -0.066 0.000 2.380 18 V HA 0.467 4.581 4.120 -0.011 0.000 0.272 18 V C -1.251 174.833 176.094 -0.016 0.000 1.011 18 V CA -1.544 60.737 62.300 -0.031 0.000 0.826 18 V CB 0.268 32.066 31.823 -0.042 0.000 1.040 18 V HN -0.050 8.084 8.190 -0.092 0.000 0.441 19 T N 6.353 120.908 114.554 0.001 0.000 2.564 19 T HA 0.170 4.527 4.350 0.011 0.000 0.265 19 T C -0.956 173.758 174.700 0.024 0.000 0.908 19 T CA -0.301 61.808 62.100 0.015 0.000 1.166 19 T CB 1.608 70.491 68.868 0.025 0.000 1.497 19 T HN -0.401 7.843 8.240 0.007 0.000 0.484 20 E N 2.331 122.552 120.200 0.034 0.000 2.042 20 E HA -0.051 4.316 4.350 0.029 0.000 0.189 20 E C -0.073 176.552 176.600 0.043 0.000 0.974 20 E CA 1.919 58.341 56.400 0.036 0.000 0.806 20 E CB 0.289 30.013 29.700 0.040 0.000 0.769 20 E HN 0.144 8.529 8.360 0.041 0.000 0.451 21 E N -2.368 117.867 120.200 0.058 0.000 2.496 21 E HA 0.097 4.481 4.350 0.056 0.000 0.202 21 E C -1.521 175.116 176.600 0.062 0.000 1.021 21 E CA -0.885 55.556 56.400 0.068 0.000 1.015 21 E CB 0.141 29.899 29.700 0.097 0.000 1.102 21 E HN -0.075 8.325 8.360 0.067 0.000 0.452 22 E N 0.074 120.297 120.200 0.038 0.000 2.222 22 E HA 0.172 4.516 4.350 -0.010 0.000 0.272 22 E C -1.185 175.437 176.600 0.038 0.000 0.982 22 E CA -1.097 55.313 56.400 0.016 0.000 0.842 22 E CB 1.883 31.583 29.700 0.000 0.000 1.144 22 E HN -0.269 8.040 8.360 0.037 0.073 0.397 23 L N 2.498 123.758 121.223 0.061 0.000 2.294 23 L HA 0.267 4.644 4.340 0.062 0.000 0.283 23 L C -1.910 175.135 176.870 0.292 0.000 1.015 23 L CA -1.817 53.077 54.840 0.090 0.000 0.831 23 L CB 0.942 42.967 42.059 -0.056 0.000 1.217 23 L HN -0.363 7.899 8.230 0.054 0.000 0.420 24 N N 6.128 124.973 118.700 0.242 0.000 2.426 24 N HA 0.071 5.038 4.740 0.285 -0.056 0.275 24 N C -1.482 174.284 175.510 0.427 0.000 1.019 24 N CA -0.344 52.868 53.050 0.270 0.000 0.941 24 N CB 1.416 39.948 38.487 0.075 0.000 1.123 24 N HN 0.107 8.575 8.380 0.148 0.000 0.486 25 F N 1.730 121.726 119.950 0.075 0.000 2.628 25 F HA 0.403 4.960 4.527 0.049 0.000 0.309 25 F C -2.103 173.747 175.800 0.084 0.000 1.108 25 F CA -2.350 55.695 58.000 0.076 0.000 0.971 25 F CB 1.884 40.938 39.000 0.091 0.000 1.279 25 F HN -0.482 7.961 8.300 0.238 0.000 0.441 26 E N 2.370 122.604 120.200 0.057 0.000 2.349 26 E HA -0.016 4.267 4.350 -0.113 0.000 0.262 26 E C -0.748 175.836 176.600 -0.026 0.000 1.088 26 E CA -1.290 55.086 56.400 -0.039 0.000 0.899 26 E CB 1.176 30.880 29.700 0.006 0.000 1.044 26 E HN 0.100 8.549 8.360 0.149 0.000 0.420 27 K N 1.223 121.587 120.400 -0.060 0.000 2.469 27 K HA -0.273 4.023 4.320 -0.040 0.000 0.274 27 K C 0.801 177.413 176.600 0.021 0.000 0.983 27 K CA 1.137 57.404 56.287 -0.034 0.000 0.974 27 K CB -0.460 32.006 32.500 -0.056 0.000 0.913 27 K HN -0.132 8.076 8.250 -0.070 0.000 0.493 28 G N 1.333 110.158 108.800 0.041 0.000 2.248 28 G HA2 -0.249 3.732 3.960 0.035 0.000 0.252 28 G HA3 -0.249 3.729 3.960 0.030 0.000 0.252 28 G C -1.174 173.779 174.900 0.088 0.000 1.085 28 G CA -0.042 45.086 45.100 0.047 0.000 0.845 28 G HN 0.274 8.587 8.290 0.038 0.000 0.494 29 E N -0.726 119.564 120.200 0.151 0.000 2.145 29 E HA 0.173 4.595 4.350 0.121 0.000 0.262 29 E C -1.124 175.548 176.600 0.120 0.000 0.883 29 E CA -2.795 53.705 56.400 0.166 0.000 0.748 29 E CB 1.567 31.453 29.700 0.309 0.000 1.140 29 E HN -0.319 8.150 8.360 0.181 0.000 0.417 30 T N 8.507 123.106 114.554 0.075 0.000 2.750 30 T HA -0.096 4.470 4.350 0.059 -0.180 0.286 30 T C -0.370 174.352 174.700 0.036 0.000 0.911 30 T CA 1.731 63.863 62.100 0.054 0.000 1.130 30 T CB -0.018 68.873 68.868 0.039 0.000 0.873 30 T HN 0.506 8.787 8.240 0.068 0.000 0.536 31 M N 7.726 127.342 119.600 0.027 0.000 2.268 31 M HA 0.360 4.987 4.480 -0.015 -0.156 0.344 31 M C -0.685 175.628 176.300 0.021 0.000 1.106 31 M CA -0.534 54.761 55.300 -0.009 0.000 1.010 31 M CB 2.803 35.348 32.600 -0.090 0.000 1.649 31 M HN 0.115 8.432 8.290 0.044 0.000 0.443 32 E N 3.299 123.506 120.200 0.012 0.000 2.001 32 E HA 0.205 4.573 4.350 0.030 0.000 0.279 32 E C -0.598 176.014 176.600 0.020 0.000 1.045 32 E CA -1.427 54.985 56.400 0.019 0.000 0.833 32 E CB -0.174 29.531 29.700 0.008 0.000 1.077 32 E HN 0.591 8.951 8.360 -0.001 0.000 0.397 33 V N 5.896 125.832 119.914 0.037 0.000 2.415 33 V HA -0.249 3.901 4.120 0.050 0.000 0.252 33 V C 0.242 176.312 176.094 -0.041 0.000 1.043 33 V CA 1.347 63.654 62.300 0.011 0.000 1.149 33 V CB -1.373 30.426 31.823 -0.040 0.000 1.143 33 V HN 0.384 8.609 8.190 0.059 0.000 0.478 34 I N 7.598 128.155 120.570 -0.023 0.000 2.127 34 I HA -0.329 3.824 4.170 -0.028 0.000 0.241 34 I C 0.763 176.837 176.117 -0.070 0.000 1.075 34 I CA 3.095 64.376 61.300 -0.032 0.000 1.334 34 I CB 0.345 38.338 38.000 -0.012 0.000 1.040 34 I HN 0.153 8.363 8.210 -0.000 0.000 0.405 35 E N -1.644 118.503 120.200 -0.090 0.000 2.413 35 E HA 0.170 4.414 4.350 -0.176 0.000 0.277 35 E C -2.310 174.138 176.600 -0.253 0.000 0.958 35 E CA -0.530 55.784 56.400 -0.143 0.000 0.779 35 E CB 4.084 33.746 29.700 -0.063 0.000 1.278 35 E HN 0.039 8.254 8.360 -0.050 0.115 0.456 36 K N 2.397 122.575 120.400 -0.370 0.000 3.029 36 K HA 0.400 4.370 4.320 -0.584 0.000 0.169 36 K C -2.207 174.312 176.600 -0.134 0.000 1.090 36 K CA -2.710 53.207 56.287 -0.616 0.000 0.883 36 K CB -0.295 31.392 32.500 -1.354 0.000 1.080 36 K HN 0.183 8.261 8.250 -0.285 0.000 0.613 37 P HA 0.064 4.489 4.420 0.009 0.000 0.274 37 P C -0.809 176.559 177.300 0.112 0.000 1.256 37 P CA -0.880 62.248 63.100 0.047 0.000 0.795 37 P CB 1.227 32.948 31.700 0.035 0.000 1.038 38 E N -0.065 120.168 120.200 0.055 0.000 2.099 38 E HA -0.242 4.157 4.350 0.081 0.000 0.191 38 E C 1.260 177.838 176.600 -0.036 0.000 0.962 38 E CA 2.293 58.715 56.400 0.036 0.000 0.826 38 E CB 0.303 30.012 29.700 0.015 0.000 0.788 38 E HN 0.279 8.655 8.360 0.026 0.000 0.461 39 N N -2.106 116.567 118.700 -0.045 0.000 2.502 39 N HA -0.340 4.360 4.740 -0.066 0.000 0.217 39 N C 0.150 175.581 175.510 -0.130 0.000 0.320 39 N CA 2.953 55.949 53.050 -0.090 0.000 4.005 39 N CB -0.821 37.592 38.487 -0.124 0.000 0.857 39 N HN 0.115 8.481 8.380 -0.022 0.000 0.254 40 D N -5.070 115.220 120.400 -0.182 0.000 1.422 40 D HA 0.009 4.832 4.640 -0.128 -0.260 0.858 40 D C -1.737 174.411 176.300 -0.252 0.000 0.332 40 D CA 0.740 54.629 54.000 -0.185 0.000 1.358 40 D CB -0.752 39.944 40.800 -0.173 0.000 1.120 40 D HN 0.322 8.424 8.370 -0.198 0.149 0.376 41 P HA -0.003 4.207 4.420 -0.350 0.000 0.213 41 P C -0.362 176.733 177.300 -0.343 0.000 1.170 41 P CA 1.552 64.312 63.100 -0.566 0.000 0.889 41 P CB 0.525 31.310 31.700 -1.524 0.000 0.782 42 E N -8.549 111.440 120.200 -0.351 0.000 4.390 42 E HA -0.092 4.235 4.350 -0.038 0.000 0.406 42 E C -1.308 175.315 176.600 0.037 0.000 0.525 42 E CA 0.106 56.455 56.400 -0.085 0.000 1.552 42 E CB -0.933 28.738 29.700 -0.049 0.000 1.999 42 E HN 0.245 8.281 8.360 -0.540 0.000 0.268 43 W N -1.598 119.653 121.300 -0.082 0.000 2.049 43 W HA -0.016 4.655 4.660 -0.222 -0.145 0.356 43 W C 0.605 177.199 176.519 0.125 0.000 1.323 43 W CA -1.289 56.004 57.345 -0.087 0.000 1.336 43 W CB 0.339 29.774 29.460 -0.041 0.000 1.176 43 W HN -0.339 7.597 8.180 -0.408 0.000 0.623 44 W N -2.031 119.379 121.300 0.184 0.000 2.844 44 W HA 0.210 4.911 4.660 0.068 0.000 0.340 44 W C -0.655 175.898 176.519 0.056 0.000 1.093 44 W CA -2.639 54.753 57.345 0.078 0.000 1.212 44 W CB 3.659 33.136 29.460 0.029 0.000 1.422 44 W HN -0.310 8.067 8.180 0.328 0.000 0.515 45 K N 3.872 124.412 120.400 0.232 0.000 2.228 45 K HA 0.075 4.473 4.320 0.131 0.000 0.284 45 K C -1.336 175.318 176.600 0.090 0.000 1.088 45 K CA 0.078 56.441 56.287 0.126 0.000 0.941 45 K CB -0.413 32.129 32.500 0.070 0.000 1.158 45 K HN 0.283 8.555 8.250 0.181 0.086 0.438 46 C N 4.784 124.134 119.300 0.082 0.000 2.345 46 C HA 0.625 5.311 4.460 0.040 -0.202 0.323 46 C C -1.547 173.437 174.990 -0.010 0.000 1.276 46 C CA -3.260 55.783 59.018 0.041 0.000 1.543 46 C CB 3.180 30.954 27.740 0.056 0.000 2.211 46 C HN 0.188 8.466 8.230 0.080 0.000 0.493 47 K N 5.227 125.622 120.400 -0.008 0.000 2.154 47 K HA 0.257 4.684 4.320 -0.014 -0.115 0.264 47 K C -0.908 175.673 176.600 -0.032 0.000 1.008 47 K CA -0.899 55.379 56.287 -0.015 0.000 0.937 47 K CB 2.066 34.564 32.500 -0.003 0.000 1.002 47 K HN 0.737 8.988 8.250 0.001 0.000 0.469 48 N N 2.875 121.557 118.700 -0.031 0.000 2.426 48 N HA 0.237 4.947 4.740 -0.050 0.000 0.275 48 N C 0.488 176.000 175.510 0.002 0.000 1.019 48 N CA -0.544 52.489 53.050 -0.029 0.000 0.941 48 N CB 1.721 40.196 38.487 -0.020 0.000 1.123 48 N HN 1.108 9.357 8.380 -0.018 0.120 0.486 49 A N 5.707 128.534 122.820 0.010 0.000 2.139 49 A HA -0.182 4.369 4.320 0.012 -0.225 0.221 49 A C 1.009 178.606 177.584 0.022 0.000 1.159 49 A CA 2.217 54.264 52.037 0.016 0.000 0.662 49 A CB -0.310 18.702 19.000 0.021 0.000 0.796 49 A HN 1.088 9.230 8.150 0.009 0.013 0.463 50 R N -2.344 118.174 120.500 0.030 0.000 2.377 50 R HA -0.182 4.177 4.340 0.032 0.000 0.207 50 R C 0.690 177.006 176.300 0.025 0.000 1.075 50 R CA 0.221 56.342 56.100 0.034 0.000 1.035 50 R CB 0.044 30.375 30.300 0.051 0.000 0.857 50 R HN -0.479 7.888 8.270 0.032 -0.077 0.475 51 G N -1.125 107.687 108.800 0.019 0.000 2.164 51 G HA2 -0.356 3.610 3.960 0.011 0.000 0.212 51 G HA3 -0.356 3.613 3.960 0.015 0.000 0.212 51 G C -1.807 173.101 174.900 0.015 0.000 1.031 51 G CA -0.417 44.692 45.100 0.015 0.000 0.730 51 G HN 0.425 8.465 8.290 0.017 0.260 0.501 52 Q N -2.176 117.632 119.800 0.013 0.000 2.495 52 Q HA 0.424 4.773 4.340 0.014 0.000 0.287 52 Q C -2.550 173.452 176.000 0.003 0.000 1.078 52 Q CA -1.674 54.137 55.803 0.013 0.000 0.793 52 Q CB 3.560 32.313 28.738 0.024 0.000 1.459 52 Q HN -0.267 7.959 8.270 0.011 0.050 0.422 53 V N 0.470 120.388 119.914 0.007 0.000 2.962 53 V HA 0.828 5.111 4.120 -0.010 -0.169 0.313 53 V C -0.144 175.957 176.094 0.011 0.000 1.099 53 V CA -2.238 60.064 62.300 0.004 0.000 0.971 53 V CB 3.860 35.690 31.823 0.012 0.000 1.028 53 V HN 0.249 8.447 8.190 0.014 0.000 0.430 54 G N 0.903 109.709 108.800 0.009 0.000 2.377 54 G HA2 0.145 4.206 3.960 0.042 0.000 0.297 54 G HA3 0.145 4.259 3.960 0.018 -0.143 0.297 54 G C -2.205 172.710 174.900 0.025 0.000 1.547 54 G CA 0.311 45.425 45.100 0.023 0.000 0.833 54 G HN -0.434 7.858 8.290 0.003 0.000 0.583 55 L N 0.418 121.675 121.223 0.057 0.000 2.452 55 L HA 0.558 5.220 4.340 0.148 -0.234 0.267 55 L C -0.805 176.016 176.870 -0.080 0.000 1.188 55 L CA -0.143 54.753 54.840 0.094 0.000 0.821 55 L CB 0.970 43.195 42.059 0.276 0.000 1.102 55 L HN 0.790 8.934 8.230 0.068 0.126 0.470 56 V N 0.411 120.262 119.914 -0.105 0.000 2.924 56 V HA 0.411 4.267 4.120 -0.439 0.000 0.300 56 V C -2.708 173.170 176.094 -0.360 0.000 1.227 56 V CA -3.860 58.259 62.300 -0.302 0.000 0.954 56 V CB 4.257 35.945 31.823 -0.226 0.000 1.055 56 V HN -0.290 8.017 8.190 0.061 -0.081 0.429 57 P HA -0.064 4.247 4.420 -0.182 0.000 0.257 57 P C -0.164 176.927 177.300 -0.348 0.000 1.189 57 P CA 0.032 62.858 63.100 -0.457 0.000 0.780 57 P CB -1.070 30.154 31.700 -0.794 0.000 0.772 58 K N 4.292 124.386 120.400 -0.510 0.000 2.585 58 K HA -0.337 3.542 4.320 -0.735 0.000 0.194 58 K C -0.073 176.239 176.600 -0.481 0.000 1.037 58 K CA 2.172 57.918 56.287 -0.901 0.000 0.964 58 K CB -0.726 30.433 32.500 -2.236 0.000 0.787 58 K HN -0.165 7.799 8.250 -0.477 0.000 0.488 59 N N -2.764 115.827 118.700 -0.182 0.000 2.254 59 N HA -0.003 4.701 4.740 -0.060 0.000 0.190 59 N C -0.695 174.938 175.510 0.205 0.000 1.107 59 N CA 0.175 53.229 53.050 0.007 0.000 0.869 59 N CB 0.373 38.892 38.487 0.053 0.000 0.983 59 N HN -0.257 7.889 8.380 -0.167 0.134 0.487 60 Y N -2.809 117.451 120.300 -0.067 0.000 2.471 60 Y HA -0.049 4.615 4.550 0.190 0.000 0.286 60 Y C -1.702 174.267 175.900 0.117 0.000 1.188 60 Y CA -0.117 58.032 58.100 0.081 0.000 1.286 60 Y CB 0.372 38.844 38.460 0.020 0.000 1.072 60 Y HN 0.075 8.324 8.280 0.226 0.166 0.517 61 V N -8.569 111.446 119.914 0.169 0.000 3.147 61 V HA 0.476 4.759 4.120 0.102 -0.101 0.306 61 V C -2.067 174.068 176.094 0.068 0.000 1.209 61 V CA -3.379 58.992 62.300 0.118 0.000 1.023 61 V CB 3.717 35.626 31.823 0.143 0.000 1.059 61 V HN -0.992 7.174 8.190 0.110 0.090 0.435 62 V N -0.246 119.706 119.914 0.063 0.000 2.975 62 V HA 0.311 4.469 4.120 0.063 0.000 0.318 62 V C -1.927 174.231 176.094 0.106 0.000 1.077 62 V CA -2.424 59.915 62.300 0.065 0.000 1.000 62 V CB 3.695 35.539 31.823 0.035 0.000 1.066 62 V HN -0.145 8.080 8.190 0.057 0.000 0.452 63 V N 5.135 125.123 119.914 0.123 0.000 2.435 63 V HA 0.529 4.938 4.120 0.173 -0.186 0.290 63 V C -1.123 175.043 176.094 0.120 0.000 1.030 63 V CA -2.017 60.379 62.300 0.160 0.000 0.881 63 V CB 1.540 33.489 31.823 0.211 0.000 0.983 63 V HN 0.012 8.266 8.190 0.108 0.000 0.445 64 L N 8.307 129.594 121.223 0.107 0.000 2.488 64 L HA 0.097 4.474 4.340 0.060 0.000 0.186 64 L C 0.088 176.993 176.870 0.059 0.000 1.124 64 L CA 0.638 55.519 54.840 0.068 0.000 0.838 64 L CB 0.672 42.759 42.059 0.047 0.000 1.107 64 L HN 0.610 8.911 8.230 0.118 0.000 0.494 65 S N -0.007 115.716 115.700 0.038 0.000 2.579 65 S HA -0.100 4.356 4.470 -0.024 0.000 0.275 65 S C -1.905 172.674 174.600 -0.035 0.000 1.345 65 S CA 1.646 59.828 58.200 -0.030 0.000 1.031 65 S CB 0.697 63.841 63.200 -0.094 0.000 0.892 65 S HN -0.106 8.232 8.310 0.046 0.000 0.529 66 D N 0.929 121.278 120.400 -0.085 0.000 2.661 66 D HA 0.162 4.875 4.640 0.055 -0.040 0.228 66 D C -0.181 176.066 176.300 -0.089 0.000 1.210 66 D CA -1.430 52.561 54.000 -0.015 0.000 0.826 66 D CB 2.958 43.818 40.800 0.100 0.000 1.542 66 D HN -0.208 8.111 8.370 -0.084 0.000 0.447 67 G N -1.903 106.893 108.800 -0.006 0.000 2.518 67 G HA2 0.024 3.938 3.960 -0.077 0.000 0.213 67 G HA3 0.024 3.999 3.960 0.026 0.000 0.213 67 G C -1.201 173.712 174.900 0.021 0.000 1.226 67 G CA 0.636 45.727 45.100 -0.015 0.000 0.822 67 G HN 0.170 8.588 8.290 0.213 0.000 0.546 68 P HA -0.087 4.353 4.420 0.032 0.000 0.257 68 P C -1.861 175.463 177.300 0.039 0.000 1.269 68 P CA -0.152 62.973 63.100 0.043 0.000 1.122 68 P CB -1.146 30.584 31.700 0.050 0.000 1.285 69 A N 6.407 129.245 122.820 0.030 0.000 2.786 69 A HA 0.343 4.685 4.320 0.036 0.000 0.346 69 A C -1.210 176.402 177.584 0.046 0.000 1.265 69 A CA -0.942 51.115 52.037 0.034 0.000 0.858 69 A CB 0.110 19.124 19.000 0.022 0.000 1.118 69 A HN -0.031 8.133 8.150 0.024 0.000 0.482 70 L N 1.375 122.632 121.223 0.056 0.000 2.313 70 L HA 0.104 4.484 4.340 0.066 0.000 0.282 70 L C 0.433 177.392 176.870 0.149 0.000 1.092 70 L CA 0.030 54.917 54.840 0.079 0.000 0.831 70 L CB 0.194 42.293 42.059 0.068 0.000 1.159 70 L HN 0.256 8.516 8.230 0.049 0.000 0.442 71 H N 0.000 119.073 119.070 0.005 0.000 0.000 71 H HA 0.000 4.558 4.556 0.003 0.000 0.000 71 H CA 0.000 56.051 56.048 0.005 0.000 0.000 71 H CB 0.000 29.765 29.762 0.006 0.000 0.000 71 H HN 0.000 8.353 8.280 0.122 0.000 0.000