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 3pa6_1_C DATA FIRST_RESID 4 DATA SEQUENCE PILKDVVAYV EVWSSNGTEN YSKTFTTQLV DXGAKVSKTF NKQVTHVIFK DATA SEQUENCE DGYQSTWDKA QKRGVKLVSV LWVEKCRTAG AHIDESLFPA AN 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 4 P HA 0.000 4.440 4.420 0.033 0.000 0.216 4 P C 0.000 177.319 177.300 0.031 0.000 1.155 4 P CA 0.000 63.115 63.100 0.024 0.000 0.800 4 P CB 0.000 31.711 31.700 0.018 0.000 0.726 5 I N -0.457 120.121 120.570 0.013 0.000 2.264 5 I HA -0.307 3.881 4.170 0.030 0.000 0.248 5 I C 0.019 176.157 176.117 0.035 0.000 1.111 5 I CA 2.033 63.341 61.300 0.014 0.000 1.382 5 I CB 0.171 38.153 38.000 -0.029 0.000 1.060 5 I HN 0.023 8.234 8.210 0.000 0.000 0.418 6 L N -2.848 118.375 121.223 -0.000 0.000 2.679 6 L HA 0.294 4.645 4.340 0.019 0.000 0.238 6 L C -0.316 176.577 176.870 0.038 0.000 1.330 6 L CA -1.437 53.391 54.840 -0.021 0.000 0.935 6 L CB -1.654 40.322 42.059 -0.139 0.000 1.243 6 L HN -0.400 7.819 8.230 -0.010 0.005 0.484 7 K N 2.109 122.565 120.400 0.094 0.000 1.977 7 K HA -0.270 4.083 4.320 0.055 0.000 0.218 7 K C 0.442 177.090 176.600 0.080 0.000 1.051 7 K CA 2.894 59.227 56.287 0.077 0.000 0.953 7 K CB -0.105 32.444 32.500 0.082 0.000 0.727 7 K HN -0.113 8.215 8.250 0.131 0.000 0.445 8 D N -0.531 119.937 120.400 0.113 0.000 2.690 8 D HA 0.100 4.792 4.640 0.088 0.000 0.236 8 D C -1.513 174.865 176.300 0.131 0.000 1.218 8 D CA -0.388 53.678 54.000 0.110 0.000 0.829 8 D CB -0.965 39.903 40.800 0.113 0.000 1.009 8 D HN 0.149 8.605 8.370 0.144 0.000 0.482 9 V N 0.523 120.494 119.914 0.095 0.000 2.407 9 V HA 0.062 4.277 4.120 0.159 0.000 0.278 9 V C -1.735 174.408 176.094 0.083 0.000 1.037 9 V CA -0.628 61.718 62.300 0.077 0.000 0.900 9 V CB 1.775 33.547 31.823 -0.085 0.000 0.983 9 V HN -0.797 7.352 8.190 0.070 0.083 0.459 10 V N 8.016 128.010 119.914 0.134 0.000 2.349 10 V HA 0.550 4.926 4.120 0.092 -0.201 0.284 10 V C -1.829 174.344 176.094 0.132 0.000 1.014 10 V CA -1.637 60.732 62.300 0.114 0.000 0.826 10 V CB 1.397 33.287 31.823 0.110 0.000 1.009 10 V HN 0.317 8.624 8.190 0.195 0.000 0.431 11 A N 7.945 130.829 122.820 0.108 0.000 2.305 11 A HA 0.753 5.347 4.320 0.123 -0.200 0.322 11 A C -2.417 175.247 177.584 0.133 0.000 1.187 11 A CA -2.643 49.458 52.037 0.107 0.000 0.825 11 A CB 3.307 22.354 19.000 0.079 0.000 1.164 11 A HN 0.910 9.115 8.150 0.092 0.000 0.498 12 Y N 4.728 124.998 120.300 -0.050 0.000 2.328 12 Y HA 0.386 4.931 4.550 -0.009 0.000 0.336 12 Y C -2.353 173.529 175.900 -0.032 0.000 0.960 12 Y CA -1.774 56.288 58.100 -0.064 0.000 1.134 12 Y CB 2.486 40.823 38.460 -0.205 0.000 1.166 12 Y HN 0.380 8.724 8.280 0.106 0.000 0.464 13 V N 9.032 128.648 119.914 -0.495 0.000 2.370 13 V HA 0.130 4.091 4.120 -0.266 0.000 0.279 13 V C -1.296 174.477 176.094 -0.535 0.000 1.029 13 V CA -0.599 61.480 62.300 -0.368 0.000 0.870 13 V CB 1.198 32.940 31.823 -0.136 0.000 0.984 13 V HN 0.329 8.270 8.190 -0.416 0.000 0.451 14 E N 9.776 129.770 120.200 -0.344 0.000 2.873 14 E HA 0.326 4.613 4.350 -0.106 0.000 0.232 14 E C -2.017 174.528 176.600 -0.090 0.000 1.123 14 E CA -1.103 55.218 56.400 -0.132 0.000 0.809 14 E CB 2.430 32.174 29.700 0.073 0.000 1.366 14 E HN 0.690 8.903 8.360 -0.245 0.000 0.400 15 V N 5.550 125.370 119.914 -0.156 0.000 2.380 15 V HA 0.300 4.468 4.120 -0.166 -0.148 0.286 15 V C -1.860 174.114 176.094 -0.200 0.000 1.015 15 V CA -1.001 61.200 62.300 -0.165 0.000 0.834 15 V CB 1.567 33.259 31.823 -0.219 0.000 1.009 15 V HN 0.221 8.270 8.190 -0.236 0.000 0.428 16 W N 6.864 128.030 121.300 -0.224 0.000 2.671 16 W HA 0.649 5.229 4.660 -0.336 -0.122 0.360 16 W C -0.250 176.121 176.519 -0.247 0.000 1.128 16 W CA -1.664 55.512 57.345 -0.282 0.000 1.184 16 W CB 4.030 33.311 29.460 -0.298 0.000 1.415 16 W HN 0.862 9.108 8.180 0.111 0.000 0.604 17 S N 0.027 115.630 115.700 -0.161 0.000 2.587 17 S HA 0.013 4.557 4.470 0.124 0.000 0.260 17 S C 1.636 176.256 174.600 0.033 0.000 1.353 17 S CA 0.190 58.366 58.200 -0.040 0.000 0.995 17 S CB 1.305 64.430 63.200 -0.126 0.000 0.912 17 S HN 0.497 8.610 8.310 -0.329 0.000 0.568 18 S N 0.728 116.461 115.700 0.056 0.000 2.447 18 S HA -0.240 4.442 4.470 0.014 -0.204 0.233 18 S C 0.361 174.954 174.600 -0.012 0.000 1.006 18 S CA 1.592 59.805 58.200 0.022 0.000 0.957 18 S CB -0.019 63.202 63.200 0.034 0.000 0.773 18 S HN 0.625 8.988 8.310 0.089 0.000 0.507 19 N N -1.414 117.277 118.700 -0.014 0.000 2.235 19 N HA 0.042 4.753 4.740 -0.049 0.000 0.209 19 N C 0.596 176.057 175.510 -0.082 0.000 1.122 19 N CA -0.825 52.200 53.050 -0.041 0.000 0.845 19 N CB -0.498 37.975 38.487 -0.023 0.000 1.004 19 N HN -0.711 7.645 8.380 0.001 0.025 0.499 20 G N 0.429 109.175 108.800 -0.089 0.000 2.225 20 G HA2 -0.334 3.530 3.960 -0.161 0.000 0.267 20 G HA3 -0.334 3.436 3.960 -0.317 0.000 0.267 20 G C -0.090 174.714 174.900 -0.160 0.000 1.024 20 G CA 1.343 46.325 45.100 -0.196 0.000 0.784 20 G HN -0.040 8.045 8.290 -0.052 0.174 0.507 21 T N -4.590 109.978 114.554 0.023 0.000 2.990 21 T HA 0.014 4.381 4.350 0.029 0.000 0.250 21 T C -0.121 174.713 174.700 0.223 0.000 1.041 21 T CA -0.092 62.055 62.100 0.079 0.000 1.010 21 T CB 1.718 70.598 68.868 0.021 0.000 1.003 21 T HN -0.581 7.822 8.240 0.023 -0.149 0.499 22 E N 2.098 122.365 120.200 0.111 0.000 2.222 22 E HA 0.156 4.456 4.350 -0.083 0.000 0.267 22 E C -2.156 174.044 176.600 -0.666 0.000 0.884 22 E CA -1.060 55.213 56.400 -0.212 0.000 0.764 22 E CB 2.690 32.182 29.700 -0.347 0.000 1.169 22 E HN -0.715 7.672 8.360 0.045 0.000 0.413 23 N N 2.657 120.788 118.700 -0.949 0.000 2.426 23 N HA 0.117 3.705 4.740 -1.920 0.000 0.257 23 N C -0.262 174.858 175.510 -0.651 0.000 1.002 23 N CA -0.217 51.965 53.050 -1.448 0.000 0.942 23 N CB 0.416 37.931 38.487 -1.621 0.000 1.112 23 N HN 0.450 8.430 8.380 -0.667 0.000 0.499 24 Y N 5.022 125.072 120.300 -0.418 0.000 2.658 24 Y HA 0.181 4.643 4.550 -0.147 0.000 0.276 24 Y C 0.338 176.200 175.900 -0.064 0.000 1.167 24 Y CA -2.472 55.532 58.100 -0.160 0.000 1.230 24 Y CB -1.097 37.341 38.460 -0.036 0.000 1.144 24 Y HN 0.534 8.493 8.280 -0.534 0.000 0.529 25 S N 1.614 117.274 115.700 -0.067 0.000 2.402 25 S HA -0.320 4.187 4.470 0.061 0.000 0.229 25 S C 1.496 176.140 174.600 0.073 0.000 1.021 25 S CA 3.581 61.772 58.200 -0.014 0.000 0.974 25 S CB -0.385 62.716 63.200 -0.165 0.000 0.800 25 S HN -0.403 7.936 8.310 -0.249 -0.179 0.484 26 K N 1.453 121.860 120.400 0.010 0.000 2.103 26 K HA -0.284 4.032 4.320 -0.006 0.000 0.207 26 K C 1.701 178.279 176.600 -0.036 0.000 1.048 26 K CA 2.843 59.125 56.287 -0.009 0.000 0.930 26 K CB -0.573 31.910 32.500 -0.028 0.000 0.716 26 K HN 0.246 8.485 8.250 -0.019 0.000 0.444 27 T N 1.138 115.646 114.554 -0.076 0.000 2.737 27 T HA -0.364 3.826 4.350 -0.266 0.000 0.269 27 T C 2.157 176.602 174.700 -0.425 0.000 1.040 27 T CA 3.870 65.788 62.100 -0.303 0.000 1.142 27 T CB -0.055 68.517 68.868 -0.493 0.000 0.861 27 T HN -0.585 7.639 8.240 -0.026 0.000 0.456 28 F N -0.955 118.969 119.950 -0.045 0.000 2.582 28 F HA 0.153 4.659 4.527 -0.034 0.000 0.290 28 F C 1.155 176.938 175.800 -0.029 0.000 1.115 28 F CA 2.129 60.110 58.000 -0.033 0.000 1.445 28 F CB 0.224 39.213 39.000 -0.018 0.000 1.126 28 F HN -0.662 7.734 8.300 0.192 0.020 0.574 29 T N 3.274 117.896 114.554 0.115 0.000 2.833 29 T HA -0.410 3.982 4.350 0.071 0.000 0.269 29 T C 1.975 176.688 174.700 0.021 0.000 1.054 29 T CA 5.409 67.543 62.100 0.058 0.000 1.135 29 T CB -0.187 68.700 68.868 0.032 0.000 0.869 29 T HN -0.300 8.007 8.240 0.112 0.000 0.466 30 T N 2.993 117.538 114.554 -0.016 0.000 2.812 30 T HA -0.328 4.007 4.350 -0.024 0.000 0.264 30 T C 1.439 176.115 174.700 -0.039 0.000 1.042 30 T CA 4.763 66.841 62.100 -0.036 0.000 1.140 30 T CB -0.154 68.675 68.868 -0.065 0.000 0.870 30 T HN -0.671 7.538 8.240 -0.032 0.012 0.445 31 Q N 0.448 120.218 119.800 -0.050 0.000 2.124 31 Q HA -0.268 4.033 4.340 -0.064 0.000 0.202 31 Q C 1.660 177.644 176.000 -0.025 0.000 0.977 31 Q CA 2.662 58.435 55.803 -0.049 0.000 0.850 31 Q CB -0.039 28.666 28.738 -0.056 0.000 0.901 31 Q HN -0.337 7.895 8.270 -0.062 0.000 0.429 32 L N -3.235 117.993 121.223 0.010 0.000 2.109 32 L HA -0.181 4.151 4.340 -0.013 0.000 0.207 32 L C 1.484 178.351 176.870 -0.005 0.000 1.086 32 L CA 2.192 57.037 54.840 0.009 0.000 0.760 32 L CB 0.312 42.401 42.059 0.050 0.000 0.910 32 L HN -0.568 7.681 8.230 0.032 0.000 0.437 33 V N -0.265 119.649 119.914 -0.001 0.000 2.343 33 V HA -0.392 3.889 4.120 0.003 -0.160 0.247 33 V C 1.719 177.805 176.094 -0.014 0.000 1.051 33 V CA 3.227 65.525 62.300 -0.003 0.000 1.036 33 V CB 0.075 31.897 31.823 -0.002 0.000 0.654 33 V HN -0.855 7.337 8.190 0.003 0.000 0.451 37 A N 2.006 124.823 122.820 -0.006 0.000 2.425 37 A HA -0.021 4.419 4.320 0.007 -0.115 0.242 37 A C -1.253 176.345 177.584 0.022 0.000 1.077 37 A CA 0.078 52.117 52.037 0.004 0.000 0.781 37 A CB 1.155 20.152 19.000 -0.005 0.000 1.020 37 A HN -0.386 7.754 8.150 -0.017 0.000 0.494 38 K N 0.567 120.989 120.400 0.037 0.000 2.143 38 K HA 0.365 4.708 4.320 0.039 0.000 0.272 38 K C -1.544 175.091 176.600 0.058 0.000 1.001 38 K CA -1.042 55.272 56.287 0.046 0.000 0.915 38 K CB 2.150 34.682 32.500 0.052 0.000 1.047 38 K HN 0.241 8.516 8.250 0.041 0.000 0.458 39 V N 5.781 125.730 119.914 0.059 0.000 2.459 39 V HA 0.426 4.762 4.120 0.084 -0.165 0.295 39 V C -0.661 175.490 176.094 0.096 0.000 1.029 39 V CA -1.358 60.988 62.300 0.076 0.000 0.874 39 V CB 2.005 33.864 31.823 0.061 0.000 0.985 39 V HN 0.284 8.506 8.190 0.052 0.000 0.438 40 S N 5.758 121.540 115.700 0.137 0.000 2.525 40 S HA 0.288 4.831 4.470 0.121 0.000 0.290 40 S C 0.451 175.183 174.600 0.221 0.000 1.152 40 S CA -1.726 56.568 58.200 0.157 0.000 1.072 40 S CB 1.264 64.559 63.200 0.158 0.000 1.027 40 S HN 0.554 8.957 8.310 0.155 0.000 0.500 41 K N 5.707 126.211 120.400 0.172 0.000 2.103 41 K HA -0.121 4.315 4.320 0.193 0.000 0.204 41 K C 0.042 176.801 176.600 0.265 0.000 1.052 41 K CA 1.908 58.309 56.287 0.190 0.000 0.945 41 K CB 0.458 33.030 32.500 0.120 0.000 0.722 41 K HN 0.558 8.886 8.250 0.131 0.000 0.443 42 T N -3.543 111.103 114.554 0.154 0.000 2.932 42 T HA 0.102 4.465 4.350 0.022 0.000 0.289 42 T C -1.185 173.403 174.700 -0.187 0.000 1.039 42 T CA -2.581 59.524 62.100 0.008 0.000 1.024 42 T CB 1.925 70.796 68.868 0.005 0.000 1.090 42 T HN -0.856 7.459 8.240 0.125 0.000 0.496 43 F N 4.851 124.340 119.950 -0.769 0.000 2.651 43 F HA 0.171 4.312 4.527 -0.643 0.000 0.347 43 F C -1.871 173.753 175.800 -0.292 0.000 1.284 43 F CA -2.140 55.436 58.000 -0.706 0.000 1.175 43 F CB -1.487 37.013 39.000 -0.834 0.000 1.542 43 F HN 0.382 8.381 8.300 -0.502 0.000 0.661 44 N N 6.406 125.188 118.700 0.136 0.000 2.643 44 N HA 0.171 4.888 4.740 -0.039 0.000 0.305 44 N C 0.781 176.334 175.510 0.073 0.000 1.283 44 N CA -0.813 52.261 53.050 0.040 0.000 0.946 44 N CB 1.328 39.832 38.487 0.027 0.000 1.149 44 N HN -0.552 7.891 8.380 0.139 0.020 0.600 45 K N -3.175 117.236 120.400 0.018 0.000 2.283 45 K HA -0.225 4.097 4.320 0.003 0.000 0.202 45 K C 1.437 178.072 176.600 0.057 0.000 1.048 45 K CA 2.277 58.575 56.287 0.018 0.000 0.948 45 K CB -0.807 31.690 32.500 -0.005 0.000 0.742 45 K HN 0.351 8.601 8.250 0.001 0.000 0.458 46 Q N -2.775 117.067 119.800 0.070 0.000 2.389 46 Q HA -0.142 4.235 4.340 0.062 0.000 0.204 46 Q C 0.601 176.661 176.000 0.100 0.000 0.944 46 Q CA -0.456 55.392 55.803 0.074 0.000 0.908 46 Q CB 0.126 28.904 28.738 0.066 0.000 1.002 46 Q HN -0.612 7.878 8.270 0.069 -0.179 0.493 47 V N 0.485 120.482 119.914 0.138 0.000 2.572 47 V HA -0.293 4.021 4.120 0.121 -0.122 0.291 47 V C 0.363 176.524 176.094 0.112 0.000 1.039 47 V CA 1.130 63.512 62.300 0.138 0.000 1.055 47 V CB 0.286 32.196 31.823 0.145 0.000 0.969 47 V HN -0.823 7.503 8.190 0.164 -0.038 0.482 48 T N 3.050 117.665 114.554 0.100 0.000 3.000 48 T HA 0.173 4.522 4.350 -0.003 0.000 0.248 48 T C -0.394 174.216 174.700 -0.149 0.000 1.034 48 T CA -0.060 62.064 62.100 0.041 0.000 1.060 48 T CB 1.260 70.225 68.868 0.162 0.000 0.983 48 T HN 0.511 8.833 8.240 0.136 0.000 0.482 49 H N 1.030 120.059 119.070 -0.068 0.000 2.771 49 H HA 0.659 5.272 4.556 -0.182 -0.166 0.361 49 H C -2.088 173.142 175.328 -0.164 0.000 1.108 49 H CA -0.338 55.622 56.048 -0.146 0.000 1.201 49 H CB 3.965 33.631 29.762 -0.160 0.000 1.681 49 H HN -0.550 7.826 8.280 0.161 0.000 0.534 50 V N 3.292 123.141 119.914 -0.108 0.000 2.409 50 V HA 0.571 4.870 4.120 -0.079 -0.225 0.291 50 V C -1.650 174.426 176.094 -0.030 0.000 1.020 50 V CA -1.472 60.767 62.300 -0.102 0.000 0.848 50 V CB 2.396 34.115 31.823 -0.174 0.000 0.990 50 V HN 0.577 8.672 8.190 -0.158 0.000 0.430 51 I N 8.084 128.647 120.570 -0.012 0.000 2.297 51 I HA 0.426 4.831 4.170 0.022 -0.222 0.291 51 I C -1.825 174.320 176.117 0.048 0.000 1.033 51 I CA -1.174 60.129 61.300 0.006 0.000 1.253 51 I CB 0.485 38.474 38.000 -0.018 0.000 1.396 51 I HN 0.152 8.336 8.210 -0.044 0.000 0.476 52 F N 9.599 129.531 119.950 -0.031 0.000 2.493 52 F HA 0.746 5.493 4.527 0.057 -0.186 0.329 52 F C -2.458 173.378 175.800 0.061 0.000 1.126 52 F CA -1.982 56.054 58.000 0.061 0.000 0.937 52 F CB 4.157 43.266 39.000 0.181 0.000 1.146 52 F HN 0.136 8.576 8.300 0.233 0.000 0.442 53 K N 7.846 127.974 120.400 -0.453 0.000 2.652 53 K HA 0.361 4.586 4.320 -0.159 0.000 0.249 53 K C -1.517 174.810 176.600 -0.456 0.000 0.986 53 K CA -0.434 55.665 56.287 -0.314 0.000 0.867 53 K CB 3.123 35.527 32.500 -0.161 0.000 1.201 53 K HN 0.589 8.489 8.250 -0.583 0.000 0.450 54 D N 2.204 122.350 120.400 -0.424 0.000 2.708 54 D HA -0.400 4.121 4.640 -0.199 0.000 0.236 54 D C -1.379 174.666 176.300 -0.425 0.000 1.146 54 D CA 1.422 55.248 54.000 -0.290 0.000 0.662 54 D CB -0.395 40.333 40.800 -0.121 0.000 1.059 54 D HN 0.745 8.935 8.370 -0.299 0.000 0.428 55 G N -4.296 104.018 108.800 -0.808 0.000 2.606 55 G HA2 0.286 3.927 3.960 -0.531 0.000 0.262 55 G HA3 0.286 4.101 3.960 -0.469 -0.137 0.262 55 G C -1.079 173.759 174.900 -0.104 0.000 1.394 55 G CA -1.102 43.702 45.100 -0.494 0.000 1.044 55 G HN -0.447 6.933 8.290 -1.516 0.000 0.553 56 Y N -1.571 118.812 120.300 0.139 0.000 2.442 56 Y HA -0.043 4.530 4.550 0.039 0.000 0.330 56 Y C 1.335 177.432 175.900 0.329 0.000 1.129 56 Y CA 0.940 59.136 58.100 0.160 0.000 1.365 56 Y CB 0.786 39.330 38.460 0.140 0.000 1.233 56 Y HN -0.307 8.529 8.280 0.485 -0.265 0.529 57 Q N 5.230 125.223 119.800 0.322 0.000 2.181 57 Q HA -0.437 4.056 4.340 0.255 0.000 0.205 57 Q C 1.240 177.414 176.000 0.291 0.000 0.980 57 Q CA 3.652 59.607 55.803 0.253 0.000 0.862 57 Q CB -0.765 28.043 28.738 0.117 0.000 0.905 57 Q HN 0.655 9.057 8.270 0.220 0.000 0.429 58 S N -4.775 111.091 115.700 0.278 0.000 2.399 58 S HA -0.293 4.269 4.470 0.153 0.000 0.231 58 S C 1.968 176.711 174.600 0.238 0.000 1.022 58 S CA 2.942 61.261 58.200 0.199 0.000 0.983 58 S CB -0.738 62.534 63.200 0.121 0.000 0.803 58 S HN 0.068 8.544 8.310 0.300 0.014 0.480 59 T N 5.585 120.374 114.554 0.391 0.000 2.777 59 T HA -0.328 4.319 4.350 0.495 0.000 0.266 59 T C 1.298 176.228 174.700 0.383 0.000 1.040 59 T CA 4.082 66.483 62.100 0.502 0.000 1.141 59 T CB -0.260 69.038 68.868 0.717 0.000 0.868 59 T HN -0.608 7.826 8.240 0.474 0.090 0.444 60 W N 1.841 123.166 121.300 0.042 0.000 2.335 60 W HA -0.444 3.994 4.660 -0.370 0.000 0.311 60 W C 0.837 177.314 176.519 -0.071 0.000 1.213 60 W CA 3.558 60.766 57.345 -0.229 0.000 1.274 60 W CB 0.154 29.380 29.460 -0.390 0.000 1.148 60 W HN -0.613 7.848 8.180 0.468 0.000 0.498 61 D N -1.354 119.176 120.400 0.216 0.000 2.117 61 D HA -0.256 4.449 4.640 0.108 0.000 0.198 61 D C 2.510 178.807 176.300 -0.005 0.000 0.982 61 D CA 3.336 57.399 54.000 0.106 0.000 0.828 61 D CB -0.829 40.044 40.800 0.122 0.000 0.967 61 D HN -0.359 8.185 8.370 0.290 0.000 0.464 62 K N 0.118 120.523 120.400 0.008 0.000 2.097 62 K HA -0.287 3.959 4.320 -0.123 0.000 0.205 62 K C 1.930 178.513 176.600 -0.028 0.000 1.050 62 K CA 3.005 59.235 56.287 -0.095 0.000 0.938 62 K CB 0.028 32.355 32.500 -0.288 0.000 0.718 62 K HN -0.491 7.797 8.250 0.063 0.000 0.442 63 A N -1.070 121.820 122.820 0.116 0.000 1.873 63 A HA -0.271 4.254 4.320 0.341 0.000 0.215 63 A C 2.322 179.830 177.584 -0.128 0.000 1.186 63 A CA 3.066 55.164 52.037 0.102 0.000 0.616 63 A CB -0.874 18.076 19.000 -0.083 0.000 0.823 63 A HN -0.319 7.911 8.150 0.133 0.000 0.442 64 Q N -2.161 117.482 119.800 -0.262 0.000 2.050 64 Q HA -0.396 3.780 4.340 -0.273 0.000 0.202 64 Q C 3.167 179.089 176.000 -0.130 0.000 0.980 64 Q CA 2.782 58.437 55.803 -0.247 0.000 0.840 64 Q CB -0.098 28.476 28.738 -0.274 0.000 0.898 64 Q HN -0.418 7.658 8.270 -0.324 0.000 0.424 65 K N 1.019 121.362 120.400 -0.095 0.000 2.020 65 K HA -0.280 4.003 4.320 -0.062 0.000 0.212 65 K C 1.882 178.439 176.600 -0.071 0.000 1.050 65 K CA 2.719 58.963 56.287 -0.073 0.000 0.929 65 K CB -0.024 32.431 32.500 -0.075 0.000 0.714 65 K HN -0.082 8.112 8.250 -0.094 0.000 0.443 66 R N -5.014 115.444 120.500 -0.069 0.000 2.310 66 R HA -0.013 4.294 4.340 -0.056 0.000 0.202 66 R C 0.401 176.669 176.300 -0.052 0.000 0.933 66 R CA -0.048 56.021 56.100 -0.052 0.000 1.054 66 R CB 0.394 30.675 30.300 -0.033 0.000 0.985 66 R HN -0.525 7.704 8.270 -0.067 0.000 0.489 67 G N -0.408 108.345 108.800 -0.078 0.000 2.187 67 G HA2 -0.362 3.525 3.960 -0.121 0.000 0.261 67 G HA3 -0.362 3.546 3.960 -0.086 0.000 0.261 67 G C -0.410 174.419 174.900 -0.119 0.000 1.000 67 G CA 0.561 45.601 45.100 -0.101 0.000 0.718 67 G HN -0.351 7.710 8.290 -0.090 0.175 0.519 68 V N -5.433 114.422 119.914 -0.099 0.000 2.963 68 V HA -0.087 3.935 4.120 -0.163 0.000 0.306 68 V C -0.106 175.838 176.094 -0.250 0.000 1.077 68 V CA -0.348 61.865 62.300 -0.144 0.000 1.124 68 V CB 0.689 32.484 31.823 -0.047 0.000 0.987 68 V HN -0.868 7.241 8.190 -0.056 0.048 0.487 69 K N 2.884 123.053 120.400 -0.385 0.000 2.349 69 K HA -0.037 4.084 4.320 -0.333 0.000 0.288 69 K C -1.299 175.088 176.600 -0.356 0.000 1.058 69 K CA -1.059 54.980 56.287 -0.414 0.000 0.953 69 K CB -0.322 31.807 32.500 -0.618 0.000 0.997 69 K HN -0.285 7.672 8.250 -0.490 0.000 0.477 70 L N 5.338 126.361 121.223 -0.332 0.000 2.255 70 L HA 0.570 4.926 4.340 -0.258 -0.171 0.289 70 L C -0.223 176.520 176.870 -0.211 0.000 1.046 70 L CA -1.029 53.626 54.840 -0.308 0.000 0.816 70 L CB 0.707 42.446 42.059 -0.534 0.000 1.197 70 L HN 0.542 8.574 8.230 -0.331 0.000 0.427 71 V N -0.498 119.317 119.914 -0.165 0.000 2.914 71 V HA 0.748 4.933 4.120 -0.099 -0.124 0.314 71 V C -1.219 174.904 176.094 0.049 0.000 1.084 71 V CA -3.100 59.111 62.300 -0.148 0.000 0.963 71 V CB 3.441 34.918 31.823 -0.577 0.000 1.025 71 V HN 0.560 8.667 8.190 -0.138 0.000 0.432 72 S N 0.988 116.776 115.700 0.147 0.000 2.624 72 S HA 0.251 4.799 4.470 0.129 0.000 0.263 72 S C 2.202 176.859 174.600 0.095 0.000 1.287 72 S CA -1.277 57.006 58.200 0.138 0.000 0.990 72 S CB 1.833 65.123 63.200 0.150 0.000 0.950 72 S HN -0.402 8.020 8.310 0.186 0.000 0.561 73 V N -2.759 117.117 119.914 -0.063 0.000 2.594 73 V HA -0.302 3.680 4.120 -0.230 0.000 0.253 73 V C 0.924 177.025 176.094 0.013 0.000 1.069 73 V CA 3.103 65.286 62.300 -0.195 0.000 1.082 73 V CB -0.372 31.116 31.823 -0.560 0.000 0.680 73 V HN 0.604 8.740 8.190 -0.090 0.000 0.469 74 L N -1.117 120.092 121.223 -0.023 0.000 2.191 74 L HA -0.227 4.037 4.340 -0.128 0.000 0.212 74 L C 0.836 177.568 176.870 -0.229 0.000 1.103 74 L CA 2.325 57.068 54.840 -0.161 0.000 0.769 74 L CB -0.683 41.199 42.059 -0.295 0.000 0.908 74 L HN -0.473 7.726 8.230 -0.023 0.017 0.438 75 W N -1.087 120.101 121.300 -0.187 0.000 2.388 75 W HA -0.384 4.293 4.660 0.030 0.000 0.294 75 W C 1.007 177.537 176.519 0.019 0.000 1.212 75 W CA 4.627 61.975 57.345 0.005 0.000 1.271 75 W CB -0.041 29.524 29.460 0.175 0.000 1.126 75 W HN -0.625 7.578 8.180 0.252 0.128 0.535 76 V N -1.476 118.507 119.914 0.116 0.000 2.515 76 V HA -0.631 3.275 4.120 -0.357 0.000 0.250 76 V C 1.562 177.579 176.094 -0.128 0.000 1.058 76 V CA 3.773 66.028 62.300 -0.074 0.000 1.064 76 V CB -0.282 31.659 31.823 0.197 0.000 0.675 76 V HN -0.830 7.535 8.190 0.291 0.000 0.461 77 E N 0.570 120.727 120.200 -0.071 0.000 2.076 77 E HA -0.293 4.018 4.350 -0.064 0.000 0.190 77 E C 1.914 178.430 176.600 -0.140 0.000 0.979 77 E CA 3.082 59.431 56.400 -0.085 0.000 0.807 77 E CB -0.282 29.383 29.700 -0.059 0.000 0.761 77 E HN -0.564 7.653 8.360 -0.037 0.121 0.454 78 K N -1.198 119.087 120.400 -0.191 0.000 2.366 78 K HA -0.062 4.213 4.320 -0.075 0.000 0.198 78 K C 2.320 178.844 176.600 -0.127 0.000 1.044 78 K CA 0.716 56.937 56.287 -0.110 0.000 0.973 78 K CB -0.869 31.628 32.500 -0.005 0.000 0.767 78 K HN -0.025 8.080 8.250 -0.241 0.000 0.475 79 C N 0.981 120.102 119.300 -0.298 0.000 2.518 79 C HA -0.127 4.294 4.460 -0.274 -0.125 0.279 79 C C 1.355 176.219 174.990 -0.209 0.000 1.279 79 C CA 3.445 62.255 59.018 -0.347 0.000 1.703 79 C CB 0.281 27.618 27.740 -0.672 0.000 2.072 79 C HN -0.343 7.634 8.230 -0.380 0.024 0.487 80 R N -1.445 118.940 120.500 -0.192 0.000 2.154 80 R HA -0.358 3.909 4.340 -0.122 0.000 0.248 80 R C 1.473 177.720 176.300 -0.090 0.000 1.155 80 R CA 3.077 59.102 56.100 -0.125 0.000 0.979 80 R CB -0.010 30.227 30.300 -0.104 0.000 0.869 80 R HN -0.437 7.703 8.270 -0.217 0.000 0.452 81 T N -4.600 109.905 114.554 -0.082 0.000 2.706 81 T HA -0.125 4.198 4.350 -0.046 0.000 0.255 81 T C 1.321 175.998 174.700 -0.039 0.000 1.048 81 T CA 1.580 63.650 62.100 -0.050 0.000 1.153 81 T CB 0.667 69.514 68.868 -0.035 0.000 0.865 81 T HN -0.672 7.490 8.240 -0.095 0.021 0.414 82 A N -0.153 122.646 122.820 -0.034 0.000 2.234 82 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 82 A C 1.300 178.870 177.584 -0.023 0.000 1.167 82 A CA 0.736 52.764 52.037 -0.016 0.000 0.698 82 A CB -0.760 18.240 19.000 -0.001 0.000 0.779 82 A HN -0.551 7.575 8.150 -0.040 0.000 0.475 83 G N -1.383 107.392 108.800 -0.042 0.000 2.352 83 G HA2 -0.387 3.542 3.960 -0.051 0.000 0.295 83 G HA3 -0.387 3.556 3.960 -0.028 0.000 0.295 83 G C -1.130 173.755 174.900 -0.025 0.000 0.991 83 G CA 0.837 45.914 45.100 -0.038 0.000 0.796 83 G HN -0.367 7.792 8.290 -0.053 0.099 0.511 84 A N -1.623 121.181 122.820 -0.027 0.000 2.413 84 A HA 0.240 4.578 4.320 0.029 0.000 0.307 84 A C -1.840 175.759 177.584 0.025 0.000 1.087 84 A CA -1.792 50.253 52.037 0.014 0.000 0.750 84 A CB 2.411 21.427 19.000 0.025 0.000 1.296 84 A HN -0.971 7.113 8.150 -0.047 0.038 0.423 85 H N 2.929 121.978 119.070 -0.034 0.000 3.109 85 H HA -0.061 4.443 4.556 -0.086 0.000 0.266 85 H C -0.747 174.623 175.328 0.070 0.000 1.334 85 H CA -1.107 54.939 56.048 -0.004 0.000 1.456 85 H CB -0.948 28.852 29.762 0.062 0.000 1.587 85 H HN 0.199 8.593 8.280 0.189 0.000 0.500 86 I N 6.163 126.897 120.570 0.273 0.000 2.638 86 I HA -0.120 4.168 4.170 0.197 0.000 0.286 86 I C -0.070 176.360 176.117 0.522 0.000 1.088 86 I CA -0.197 61.268 61.300 0.276 0.000 1.397 86 I CB 1.086 39.181 38.000 0.158 0.000 1.414 86 I HN -0.414 7.828 8.210 0.053 0.000 0.566 87 D N 5.273 125.852 120.400 0.298 0.000 2.531 87 D HA -0.197 4.585 4.640 0.237 0.000 0.239 87 D C 0.938 177.425 176.300 0.312 0.000 1.144 87 D CA 1.157 55.302 54.000 0.242 0.000 0.869 87 D CB 0.740 41.591 40.800 0.086 0.000 1.160 87 D HN 0.311 8.793 8.370 0.187 0.000 0.484 88 E N 6.940 127.298 120.200 0.263 0.000 2.106 88 E HA -0.284 4.090 4.350 0.040 0.000 0.192 88 E C 1.802 178.410 176.600 0.014 0.000 0.984 88 E CA 2.967 59.405 56.400 0.063 0.000 0.806 88 E CB 0.092 29.730 29.700 -0.103 0.000 0.750 88 E HN 0.567 9.069 8.360 0.236 0.000 0.458 89 S N -0.277 115.428 115.700 0.008 0.000 2.420 89 S HA -0.249 4.207 4.470 -0.024 0.000 0.237 89 S C 1.002 175.582 174.600 -0.033 0.000 1.023 89 S CA 3.022 61.212 58.200 -0.016 0.000 0.991 89 S CB -0.442 62.747 63.200 -0.019 0.000 0.792 89 S HN -0.544 7.944 8.310 0.021 -0.166 0.488 90 L N -1.870 119.306 121.223 -0.078 0.000 2.341 90 L HA -0.061 4.148 4.340 -0.219 0.000 0.214 90 L C 0.040 176.664 176.870 -0.411 0.000 1.115 90 L CA 1.324 55.992 54.840 -0.287 0.000 0.820 90 L CB 0.785 42.577 42.059 -0.445 0.000 0.944 90 L HN -0.778 7.388 8.230 -0.035 0.043 0.452 91 F N -2.756 117.300 119.950 0.175 0.000 2.584 91 F HA 0.466 5.085 4.527 0.153 0.000 0.328 91 F C -2.326 173.537 175.800 0.105 0.000 1.407 91 F CA -4.330 53.780 58.000 0.184 0.000 1.145 91 F CB -0.133 39.060 39.000 0.321 0.000 1.440 91 F HN -0.507 7.885 8.300 0.153 0.000 0.580 92 P HA 0.171 4.753 4.420 0.057 -0.128 0.275 92 P C -1.114 176.300 177.300 0.189 0.000 1.228 92 P CA -1.232 61.945 63.100 0.130 0.000 0.786 92 P CB 0.741 32.505 31.700 0.106 0.000 0.927 93 A N 2.302 125.231 122.820 0.183 0.000 2.406 93 A HA -0.112 4.380 4.320 0.287 0.000 0.243 93 A C -0.902 176.937 177.584 0.425 0.000 1.082 93 A CA 0.193 52.424 52.037 0.323 0.000 0.786 93 A CB 0.665 19.912 19.000 0.411 0.000 1.029 93 A HN -0.229 7.981 8.150 0.100 0.000 0.495 94 A N -0.434 122.602 122.820 0.361 0.000 2.330 94 A HA 0.328 4.763 4.320 0.191 0.000 0.329 94 A C -1.960 175.638 177.584 0.023 0.000 1.135 94 A CA -0.873 51.276 52.037 0.188 0.000 0.817 94 A CB 1.823 20.892 19.000 0.116 0.000 1.269 94 A HN 0.296 8.654 8.150 0.346 0.000 0.469 95 N N 0.000 118.499 118.700 -0.335 0.000 1.763 95 N HA 0.000 4.574 4.740 -0.277 0.000 0.220 95 N CA 0.000 52.722 53.050 -0.546 0.000 0.885 95 N CB 0.000 37.577 38.487 -1.516 0.000 1.341 95 N HN 0.000 8.203 8.380 -0.295 0.000 0.667