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 2kj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH GDDSVHLHIT HANLKSFSAD ARFSPQMSVE AVKEKLWKKC DATA SEQUENCE GTSVNSMALE LYDDSGSKVA VLSDDSRPLG FFSPFDGFRL HIIDLDP 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 4.492 4.480 0.021 0.000 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 G N -0.166 108.645 108.800 0.018 0.000 2.940 2 G HA2 0.395 4.353 3.960 -0.002 0.000 0.164 2 G HA3 0.395 4.282 3.960 -0.121 0.000 0.164 2 G C -1.156 173.766 174.900 0.036 0.000 1.326 2 G CA -0.604 44.475 45.100 -0.035 0.000 1.020 2 G HN 0.220 8.522 8.290 0.019 0.000 0.586 3 H N -0.260 118.850 119.070 0.065 0.000 3.017 3 H HA 0.261 4.808 4.556 -0.014 0.000 0.340 3 H C -1.205 174.207 175.328 0.139 0.000 1.014 3 H CA -0.917 55.150 56.048 0.032 0.000 1.341 3 H CB 0.503 30.251 29.762 -0.024 0.000 1.739 3 H HN -0.092 7.867 8.280 -0.534 0.000 0.506 4 H N 3.654 122.844 119.070 0.201 0.000 2.580 4 H HA 0.194 4.821 4.556 0.119 0.000 0.322 4 H C -1.098 174.393 175.328 0.271 0.000 1.082 4 H CA -0.374 55.771 56.048 0.162 0.000 1.383 4 H CB 0.529 30.323 29.762 0.054 0.000 1.450 4 H HN 0.314 8.537 8.280 -0.094 0.000 0.505 5 H N 2.884 122.067 119.070 0.187 0.000 2.917 5 H HA 0.337 4.892 4.556 -0.001 0.000 0.279 5 H C -1.385 173.971 175.328 0.047 0.000 1.211 5 H CA -1.079 55.009 56.048 0.066 0.000 1.534 5 H CB -0.139 29.673 29.762 0.083 0.000 1.581 5 H HN 0.249 8.539 8.280 0.018 0.000 0.510 6 H N 2.582 121.567 119.070 -0.141 0.000 2.581 6 H HA 0.279 4.765 4.556 -0.116 0.000 0.308 6 H C -0.353 174.868 175.328 -0.179 0.000 1.040 6 H CA -1.446 54.521 56.048 -0.134 0.000 1.231 6 H CB 0.484 30.196 29.762 -0.083 0.000 1.396 6 H HN 0.171 8.538 8.280 0.145 0.000 0.467 7 H N 5.282 124.382 119.070 0.051 0.000 2.581 7 H HA 0.144 4.678 4.556 -0.037 0.000 0.308 7 H C -0.684 174.736 175.328 0.154 0.000 1.040 7 H CA -0.549 55.524 56.048 0.042 0.000 1.231 7 H CB 0.531 30.326 29.762 0.055 0.000 1.396 7 H HN 0.378 8.747 8.280 0.149 0.000 0.467 8 H N 5.841 124.973 119.070 0.103 0.000 2.638 8 H HA 0.220 4.826 4.556 0.083 0.000 0.303 8 H C -0.246 175.131 175.328 0.082 0.000 1.034 8 H CA -1.192 54.920 56.048 0.107 0.000 1.225 8 H CB 0.915 30.774 29.762 0.163 0.000 1.394 8 H HN 0.334 8.742 8.280 0.213 0.000 0.477 9 S N 5.492 121.141 115.700 -0.086 0.000 2.509 9 S HA -0.080 4.389 4.470 -0.003 0.000 0.287 9 S C -0.347 174.079 174.600 -0.290 0.000 1.248 9 S CA 0.702 58.828 58.200 -0.123 0.000 1.089 9 S CB 0.383 63.496 63.200 -0.146 0.000 0.900 9 S HN 0.543 8.771 8.310 -0.137 0.000 0.496 10 H N 4.708 123.782 119.070 0.007 0.000 3.287 10 H HA -0.003 4.549 4.556 -0.006 0.000 0.329 10 H C -0.316 175.026 175.328 0.024 0.000 1.130 10 H CA -0.146 55.908 56.048 0.011 0.000 1.593 10 H CB 1.190 30.968 29.762 0.028 0.000 1.916 10 H HN 0.112 8.446 8.280 0.090 0.000 0.503 11 G N 5.776 114.650 108.800 0.124 0.000 3.102 11 G HA2 -0.082 3.928 3.960 0.083 0.000 0.264 11 G HA3 -0.082 3.917 3.960 0.064 0.000 0.264 11 G C -0.997 173.958 174.900 0.091 0.000 0.788 11 G CA 0.107 45.260 45.100 0.089 0.000 2.029 11 G HN 0.352 8.694 8.290 0.087 0.000 0.608 12 D N 1.430 121.887 120.400 0.095 0.000 2.344 12 D HA -0.128 4.549 4.640 0.062 0.000 0.244 12 D C -0.718 175.609 176.300 0.045 0.000 1.134 12 D CA -0.259 53.778 54.000 0.062 0.000 0.930 12 D CB 1.789 42.612 40.800 0.039 0.000 1.175 12 D HN -0.425 7.960 8.370 0.112 0.052 0.437 13 D N 2.894 123.318 120.400 0.039 0.000 2.443 13 D HA 0.233 4.895 4.640 0.037 0.000 0.221 13 D C -1.737 174.581 176.300 0.030 0.000 1.097 13 D CA -0.441 53.582 54.000 0.039 0.000 0.865 13 D CB 0.301 41.134 40.800 0.054 0.000 1.034 13 D HN 0.123 8.515 8.370 0.038 0.000 0.511 14 S N 3.288 118.984 115.700 -0.005 0.000 2.533 14 S HA 0.434 5.035 4.470 0.035 -0.110 0.271 14 S C -0.835 173.686 174.600 -0.133 0.000 1.143 14 S CA -1.197 56.987 58.200 -0.027 0.000 0.891 14 S CB 3.893 67.067 63.200 -0.044 0.000 1.105 14 S HN -0.268 8.028 8.310 -0.022 0.000 0.468 15 V N -1.604 118.280 119.914 -0.050 0.000 2.997 15 V HA 0.280 4.282 4.120 -0.197 0.000 0.311 15 V C -1.116 174.887 176.094 -0.152 0.000 1.066 15 V CA -2.339 59.915 62.300 -0.077 0.000 1.039 15 V CB 0.811 32.745 31.823 0.186 0.000 1.081 15 V HN 0.627 8.853 8.190 0.060 0.000 0.467 16 H N 0.923 120.097 119.070 0.174 0.000 2.638 16 H HA 0.227 4.833 4.556 0.085 0.000 0.242 16 H C -0.497 174.985 175.328 0.258 0.000 1.610 16 H CA -1.834 54.306 56.048 0.154 0.000 1.275 16 H CB -1.414 28.430 29.762 0.137 0.000 1.583 16 H HN 0.416 8.730 8.280 0.057 0.000 0.556 17 L N 1.981 123.414 121.223 0.349 0.000 2.433 17 L HA -0.150 4.451 4.340 0.435 0.000 0.275 17 L C 0.031 177.103 176.870 0.336 0.000 1.128 17 L CA 0.058 55.135 54.840 0.395 0.000 0.875 17 L CB -0.268 42.046 42.059 0.424 0.000 1.171 17 L HN -0.434 7.974 8.230 0.297 0.000 0.463 18 H N 6.707 125.906 119.070 0.215 0.000 3.109 18 H HA 0.033 4.784 4.556 0.139 -0.112 0.266 18 H C -0.615 174.835 175.328 0.204 0.000 1.334 18 H CA -0.361 55.790 56.048 0.172 0.000 1.456 18 H CB -0.746 29.102 29.762 0.143 0.000 1.587 18 H HN 0.176 8.769 8.280 0.521 0.000 0.500 19 I N 7.691 128.412 120.570 0.251 0.000 2.363 19 I HA -0.063 4.393 4.170 0.282 -0.116 0.292 19 I C -0.630 175.730 176.117 0.405 0.000 1.075 19 I CA 0.268 61.747 61.300 0.299 0.000 1.333 19 I CB -0.366 37.816 38.000 0.303 0.000 1.415 19 I HN 0.486 8.792 8.210 0.161 0.000 0.502 20 T N 5.859 120.661 114.554 0.414 0.000 2.772 20 T HA 0.394 5.277 4.350 0.647 -0.145 0.288 20 T C -1.183 173.760 174.700 0.406 0.000 0.994 20 T CA -2.048 60.352 62.100 0.499 0.000 0.951 20 T CB 1.424 70.576 68.868 0.474 0.000 0.933 20 T HN 0.874 9.221 8.240 0.354 0.105 0.447 21 H N 7.941 127.118 119.070 0.179 0.000 2.742 21 H HA -0.007 4.502 4.556 -0.078 0.000 0.302 21 H C 0.267 175.570 175.328 -0.042 0.000 1.069 21 H CA -1.034 54.963 56.048 -0.084 0.000 1.446 21 H CB 1.312 30.830 29.762 -0.406 0.000 1.462 21 H HN 0.795 9.375 8.280 0.500 0.000 0.499 22 A N 8.785 131.522 122.820 -0.138 0.000 2.178 22 A HA -0.191 4.153 4.320 0.040 0.000 0.218 22 A C -0.348 177.108 177.584 -0.213 0.000 1.157 22 A CA 2.309 54.248 52.037 -0.162 0.000 0.689 22 A CB -0.071 18.770 19.000 -0.266 0.000 0.787 22 A HN -0.215 7.900 8.150 -0.058 0.000 0.465 23 N N -3.431 114.952 118.700 -0.528 0.000 2.396 23 N HA -0.132 4.443 4.740 -0.275 0.000 0.180 23 N C 0.103 175.478 175.510 -0.224 0.000 1.028 23 N CA 1.258 54.048 53.050 -0.433 0.000 0.893 23 N CB 0.168 38.252 38.487 -0.671 0.000 0.967 23 N HN 0.224 7.967 8.380 -0.964 0.059 0.440 24 L N -1.758 119.368 121.223 -0.161 0.000 2.330 24 L HA 0.228 4.560 4.340 -0.013 0.000 0.271 24 L C -0.050 176.864 176.870 0.073 0.000 1.013 24 L CA -1.142 53.693 54.840 -0.008 0.000 0.816 24 L CB 1.544 43.642 42.059 0.065 0.000 1.287 24 L HN -0.137 7.804 8.230 -0.211 0.162 0.435 25 K N 1.189 121.638 120.400 0.081 0.000 2.001 25 K HA -0.245 4.126 4.320 0.084 0.000 0.208 25 K C 0.349 177.024 176.600 0.125 0.000 1.048 25 K CA 2.099 58.439 56.287 0.089 0.000 0.932 25 K CB 0.302 32.840 32.500 0.063 0.000 0.715 25 K HN 0.307 8.597 8.250 0.067 0.000 0.437 26 S N -1.468 114.319 115.700 0.145 0.000 2.746 26 S HA 0.074 4.650 4.470 0.177 0.000 0.273 26 S C -1.399 173.343 174.600 0.237 0.000 1.172 26 S CA -0.557 57.742 58.200 0.165 0.000 1.116 26 S CB -0.313 62.950 63.200 0.105 0.000 1.057 26 S HN -0.483 7.909 8.310 0.137 0.000 0.483 27 F N 8.018 128.034 119.950 0.110 0.000 2.309 27 F HA 0.157 4.736 4.527 0.086 0.000 0.366 27 F C -1.046 174.813 175.800 0.098 0.000 1.104 27 F CA -1.879 56.186 58.000 0.108 0.000 1.179 27 F CB 0.568 39.656 39.000 0.145 0.000 1.437 27 F HN 0.170 8.698 8.300 0.379 0.000 0.528 28 S N 6.942 122.516 115.700 -0.210 0.000 3.072 28 S HA 0.002 4.409 4.470 -0.105 0.000 0.306 28 S C -0.620 173.717 174.600 -0.438 0.000 1.207 28 S CA -0.409 57.658 58.200 -0.223 0.000 1.008 28 S CB -0.697 62.434 63.200 -0.116 0.000 1.390 28 S HN 0.157 8.380 8.310 -0.145 0.000 0.523 29 A N 5.787 128.327 122.820 -0.466 0.000 2.709 29 A HA 0.230 4.318 4.320 -0.387 0.000 0.332 29 A C -2.000 175.436 177.584 -0.246 0.000 1.241 29 A CA -0.946 50.845 52.037 -0.408 0.000 0.782 29 A CB 1.106 19.806 19.000 -0.500 0.000 1.109 29 A HN -0.383 7.551 8.150 -0.316 0.027 0.472 30 D N 2.702 122.898 120.400 -0.339 0.000 2.494 30 D HA 0.376 5.103 4.640 -0.183 -0.197 0.217 30 D C -0.691 175.540 176.300 -0.114 0.000 1.153 30 D CA -1.393 52.438 54.000 -0.282 0.000 0.954 30 D CB -0.805 39.685 40.800 -0.517 0.000 1.034 30 D HN -0.017 8.134 8.370 -0.365 0.000 0.518 31 A N 2.481 125.241 122.820 -0.100 0.000 2.328 31 A HA 0.230 4.400 4.320 -0.248 0.000 0.284 31 A C -0.929 176.403 177.584 -0.420 0.000 1.160 31 A CA -0.640 51.212 52.037 -0.308 0.000 0.818 31 A CB 1.424 20.142 19.000 -0.471 0.000 1.087 31 A HN -0.326 7.821 8.150 -0.006 0.000 0.504 32 R N 2.261 122.533 120.500 -0.379 0.000 2.351 32 R HA 0.380 4.867 4.340 -0.184 -0.257 0.318 32 R C -0.888 175.127 176.300 -0.475 0.000 1.055 32 R CA -0.166 55.759 56.100 -0.293 0.000 0.968 32 R CB -0.457 29.754 30.300 -0.147 0.000 0.974 32 R HN 0.172 8.265 8.270 -0.295 0.000 0.439 33 F N 5.549 125.507 119.950 0.014 0.000 2.520 33 F HA 0.267 4.805 4.527 0.019 0.000 0.322 33 F C -0.606 175.204 175.800 0.017 0.000 1.103 33 F CA -1.693 56.320 58.000 0.021 0.000 0.926 33 F CB 3.609 42.630 39.000 0.034 0.000 1.154 33 F HN -0.015 8.306 8.300 0.034 0.000 0.453 34 S N 2.437 118.265 115.700 0.214 0.000 2.498 34 S HA 0.145 4.847 4.470 0.098 -0.173 0.281 34 S C -0.175 174.503 174.600 0.129 0.000 1.265 34 S CA -2.823 55.454 58.200 0.129 0.000 1.071 34 S CB 0.788 64.044 63.200 0.093 0.000 0.894 34 S HN 0.512 8.964 8.310 0.237 0.000 0.491 35 P HA 0.016 4.509 4.420 0.121 0.000 0.252 35 P C -0.941 176.412 177.300 0.088 0.000 1.265 35 P CA 0.426 63.599 63.100 0.121 0.000 0.775 35 P CB 0.083 31.877 31.700 0.157 0.000 1.128 36 Q N -3.605 116.235 119.800 0.066 0.000 2.360 36 Q HA -0.046 4.316 4.340 0.036 0.000 0.202 36 Q C -0.335 175.674 176.000 0.015 0.000 0.915 36 Q CA -0.939 54.886 55.803 0.037 0.000 0.943 36 Q CB -0.456 28.299 28.738 0.028 0.000 1.064 36 Q HN -0.391 7.800 8.270 0.073 0.123 0.511 37 M N 2.645 122.254 119.600 0.015 0.000 2.180 37 M HA 0.041 4.511 4.480 -0.017 0.000 0.358 37 M C -1.471 174.801 176.300 -0.047 0.000 1.233 37 M CA 0.438 55.727 55.300 -0.018 0.000 1.114 37 M CB 1.073 33.656 32.600 -0.030 0.000 1.594 37 M HN -0.754 7.478 8.290 0.036 0.080 0.467 38 S N 4.761 120.426 115.700 -0.057 0.000 2.672 38 S HA 0.228 4.653 4.470 -0.076 0.000 0.276 38 S C 0.584 175.125 174.600 -0.098 0.000 1.207 38 S CA -1.100 57.056 58.200 -0.074 0.000 1.002 38 S CB 2.179 65.340 63.200 -0.064 0.000 0.998 38 S HN 0.102 8.383 8.310 -0.048 0.000 0.542 39 V N 2.548 122.394 119.914 -0.112 0.000 2.515 39 V HA -0.432 3.608 4.120 -0.133 0.000 0.250 39 V C 1.274 177.304 176.094 -0.107 0.000 1.058 39 V CA 3.927 66.154 62.300 -0.122 0.000 1.064 39 V CB -0.191 31.553 31.823 -0.132 0.000 0.675 39 V HN 0.264 8.386 8.190 -0.113 0.000 0.461 40 E N -0.301 119.840 120.200 -0.098 0.000 2.085 40 E HA -0.447 3.838 4.350 -0.108 0.000 0.194 40 E C 1.618 178.170 176.600 -0.081 0.000 0.994 40 E CA 3.320 59.663 56.400 -0.095 0.000 0.801 40 E CB -0.078 29.571 29.700 -0.086 0.000 0.743 40 E HN -0.682 7.607 8.360 -0.096 0.014 0.453 41 A N -0.887 121.892 122.820 -0.069 0.000 1.873 41 A HA -0.261 4.037 4.320 -0.037 0.000 0.215 41 A C 1.891 179.447 177.584 -0.047 0.000 1.186 41 A CA 3.034 55.041 52.037 -0.049 0.000 0.616 41 A CB -0.516 18.457 19.000 -0.044 0.000 0.823 41 A HN -0.698 7.308 8.150 -0.072 0.101 0.442 42 V N -1.901 117.968 119.914 -0.074 0.000 2.626 42 V HA -0.431 3.648 4.120 -0.067 0.000 0.252 42 V C 1.270 177.336 176.094 -0.048 0.000 1.067 42 V CA 2.754 65.005 62.300 -0.081 0.000 1.081 42 V CB 0.019 31.755 31.823 -0.144 0.000 0.686 42 V HN -0.729 7.407 8.190 -0.091 0.000 0.468 43 K N -0.629 119.739 120.400 -0.053 0.000 1.973 43 K HA -0.334 3.972 4.320 -0.023 0.000 0.210 43 K C 2.592 179.215 176.600 0.038 0.000 1.045 43 K CA 3.124 59.391 56.287 -0.034 0.000 0.937 43 K CB -0.715 31.730 32.500 -0.090 0.000 0.721 43 K HN -0.576 7.607 8.250 -0.073 0.023 0.438 44 E N -1.274 118.937 120.200 0.017 0.000 2.268 44 E HA -0.377 4.126 4.350 0.255 0.000 0.195 44 E C 2.115 178.833 176.600 0.197 0.000 0.995 44 E CA 2.854 59.336 56.400 0.138 0.000 0.836 44 E CB -0.448 29.279 29.700 0.045 0.000 0.763 44 E HN -0.579 7.758 8.360 -0.038 0.000 0.491 45 K N 0.483 120.939 120.400 0.094 0.000 2.057 45 K HA -0.264 4.099 4.320 0.073 0.000 0.207 45 K C 2.394 179.039 176.600 0.076 0.000 1.049 45 K CA 3.179 59.508 56.287 0.070 0.000 0.931 45 K CB -0.080 32.436 32.500 0.026 0.000 0.714 45 K HN -0.380 7.870 8.250 0.049 0.029 0.440 46 L N -2.951 118.321 121.223 0.082 0.000 2.209 46 L HA -0.107 4.256 4.340 0.038 0.000 0.207 46 L C 1.688 178.622 176.870 0.107 0.000 1.094 46 L CA 1.895 56.776 54.840 0.068 0.000 0.790 46 L CB -0.063 42.023 42.059 0.045 0.000 0.932 46 L HN -0.827 7.448 8.230 0.076 0.000 0.447 47 W N 1.471 122.753 121.300 -0.031 0.000 2.355 47 W HA -0.322 4.322 4.660 -0.027 0.000 0.309 47 W C 1.770 178.276 176.519 -0.022 0.000 1.206 47 W CA 4.188 61.517 57.345 -0.027 0.000 1.284 47 W CB 0.215 29.657 29.460 -0.029 0.000 1.145 47 W HN 0.189 8.467 8.180 0.298 0.081 0.502 48 K N -2.466 117.969 120.400 0.058 0.000 2.211 48 K HA -0.277 3.793 4.320 -0.417 0.000 0.203 48 K C 1.479 177.993 176.600 -0.144 0.000 1.050 48 K CA 2.638 58.843 56.287 -0.136 0.000 0.945 48 K CB -0.529 31.997 32.500 0.044 0.000 0.732 48 K HN 0.162 8.471 8.250 0.278 0.108 0.451 49 K N -0.896 119.461 120.400 -0.071 0.000 2.044 49 K HA -0.139 4.146 4.320 -0.058 0.000 0.204 49 K C 1.630 178.177 176.600 -0.087 0.000 1.045 49 K CA 2.356 58.608 56.287 -0.059 0.000 0.951 49 K CB 0.879 33.368 32.500 -0.018 0.000 0.738 49 K HN -0.392 7.693 8.250 -0.019 0.154 0.443 50 C N -4.242 115.002 119.300 -0.093 0.000 2.527 50 C HA 0.033 4.447 4.460 -0.077 0.000 0.280 50 C C 0.632 175.530 174.990 -0.153 0.000 1.353 50 C CA 1.774 60.736 59.018 -0.093 0.000 1.749 50 C CB 2.459 30.167 27.740 -0.053 0.000 2.088 50 C HN 0.290 8.368 8.230 -0.076 0.106 0.508 51 G N 2.208 110.848 108.800 -0.267 0.000 2.326 51 G HA2 -0.331 3.310 3.960 -0.686 0.000 0.286 51 G HA3 -0.331 3.440 3.960 -0.315 0.000 0.286 51 G C -1.390 173.367 174.900 -0.237 0.000 1.096 51 G CA 0.623 45.492 45.100 -0.385 0.000 1.003 51 G HN -0.174 7.847 8.290 -0.283 0.100 0.503 52 T N -1.141 113.322 114.554 -0.153 0.000 2.868 52 T HA 0.160 4.501 4.350 -0.016 0.000 0.306 52 T C -1.356 173.425 174.700 0.135 0.000 1.224 52 T CA -1.962 60.132 62.100 -0.009 0.000 1.012 52 T CB 1.622 70.486 68.868 -0.007 0.000 1.221 52 T HN -0.534 7.598 8.240 -0.180 0.000 0.499 53 S N 4.932 120.708 115.700 0.126 0.000 2.439 53 S HA 0.324 4.939 4.470 0.242 0.000 0.282 53 S C 0.713 175.365 174.600 0.088 0.000 1.170 53 S CA -0.746 57.544 58.200 0.148 0.000 1.054 53 S CB 0.403 63.665 63.200 0.103 0.000 0.956 53 S HN 0.064 8.420 8.310 0.077 0.000 0.490 54 V N 1.739 121.704 119.914 0.086 0.000 3.226 54 V HA 0.209 4.347 4.120 0.030 0.000 0.385 54 V C -0.537 175.561 176.094 0.007 0.000 1.268 54 V CA -1.303 61.019 62.300 0.037 0.000 1.443 54 V CB -1.584 30.257 31.823 0.030 0.000 1.290 54 V HN 0.505 8.767 8.190 0.121 0.000 0.490 55 N N 1.691 120.397 118.700 0.010 0.000 2.290 55 N HA -0.070 4.660 4.740 -0.017 0.000 0.179 55 N C 0.905 176.410 175.510 -0.008 0.000 1.016 55 N CA 1.635 54.682 53.050 -0.005 0.000 0.871 55 N CB 0.828 39.314 38.487 -0.000 0.000 0.987 55 N HN -0.378 7.913 8.380 0.024 0.104 0.431 56 S N -1.493 114.206 115.700 -0.002 0.000 2.650 56 S HA -0.021 4.446 4.470 -0.006 0.000 0.219 56 S C -1.134 173.462 174.600 -0.007 0.000 0.960 56 S CA 0.482 58.680 58.200 -0.003 0.000 0.925 56 S CB 0.587 63.788 63.200 0.002 0.000 0.775 56 S HN 0.139 8.452 8.310 0.005 0.000 0.525 57 M N 2.357 121.949 119.600 -0.012 0.000 2.065 57 M HA 0.398 5.037 4.480 -0.014 -0.168 0.332 57 M C -1.861 174.419 176.300 -0.033 0.000 0.988 57 M CA -0.822 54.467 55.300 -0.019 0.000 0.944 57 M CB 0.912 33.501 32.600 -0.019 0.000 1.357 57 M HN -0.869 7.320 8.290 -0.011 0.094 0.388 58 A N 6.533 129.330 122.820 -0.039 0.000 2.293 58 A HA 0.367 4.654 4.320 -0.054 0.000 0.302 58 A C -1.761 175.782 177.584 -0.069 0.000 1.119 58 A CA -1.524 50.481 52.037 -0.052 0.000 0.823 58 A CB 2.488 21.460 19.000 -0.046 0.000 1.097 58 A HN 0.745 8.788 8.150 -0.034 0.087 0.491 59 L N 0.600 121.770 121.223 -0.087 0.000 2.337 59 L HA 0.122 4.410 4.340 -0.087 0.000 0.269 59 L C -0.420 176.353 176.870 -0.162 0.000 1.018 59 L CA -0.987 53.789 54.840 -0.106 0.000 0.876 59 L CB 0.072 42.069 42.059 -0.104 0.000 1.236 59 L HN 0.214 8.391 8.230 -0.088 0.000 0.436 60 E N 4.949 125.026 120.200 -0.205 0.000 1.865 60 E HA 0.006 4.121 4.350 -0.391 0.000 0.269 60 E C -1.481 174.750 176.600 -0.616 0.000 1.177 60 E CA -1.159 54.972 56.400 -0.448 0.000 0.932 60 E CB -0.321 29.098 29.700 -0.469 0.000 1.066 60 E HN -0.178 8.097 8.360 -0.142 0.000 0.405 61 L N 7.654 128.618 121.223 -0.432 0.000 2.363 61 L HA 0.214 4.622 4.340 -0.183 -0.178 0.286 61 L C -1.788 174.924 176.870 -0.263 0.000 1.106 61 L CA -0.647 54.024 54.840 -0.282 0.000 0.859 61 L CB 0.053 41.981 42.059 -0.219 0.000 1.223 61 L HN -0.279 7.745 8.230 -0.343 0.000 0.446 62 Y N 6.615 126.943 120.300 0.047 0.000 2.403 62 Y HA 0.809 5.594 4.550 0.013 -0.227 0.323 62 Y C 0.179 176.085 175.900 0.011 0.000 1.226 62 Y CA -2.055 56.060 58.100 0.026 0.000 1.235 62 Y CB 2.535 41.010 38.460 0.024 0.000 1.248 62 Y HN 0.983 9.142 8.280 -0.035 0.100 0.489 63 D N -0.645 119.848 120.400 0.155 0.000 2.560 63 D HA 0.064 4.629 4.640 -0.125 0.000 0.277 63 D C 0.386 176.687 176.300 0.001 0.000 1.194 63 D CA -1.519 52.465 54.000 -0.027 0.000 1.092 63 D CB 1.595 42.350 40.800 -0.074 0.000 1.169 63 D HN -0.161 8.332 8.370 0.206 0.000 0.607 64 D N -3.590 116.809 120.400 -0.001 0.000 2.234 64 D HA -0.178 4.467 4.640 0.009 0.000 0.205 64 D C 0.762 177.081 176.300 0.031 0.000 0.962 64 D CA 2.045 56.067 54.000 0.038 0.000 0.855 64 D CB 0.252 41.116 40.800 0.106 0.000 0.951 64 D HN 0.238 8.599 8.370 -0.016 0.000 0.500 65 S N -1.507 114.222 115.700 0.047 0.000 2.357 65 S HA -0.132 4.354 4.470 0.027 0.000 0.221 65 S C 0.722 175.321 174.600 -0.001 0.000 1.031 65 S CA 1.069 59.288 58.200 0.032 0.000 0.982 65 S CB 1.438 64.670 63.200 0.053 0.000 0.853 65 S HN -0.569 8.135 8.310 0.066 -0.354 0.458 66 G N -1.124 107.675 108.800 -0.001 0.000 2.192 66 G HA2 -0.196 3.687 3.960 -0.129 0.000 0.152 66 G HA3 -0.196 3.707 3.960 -0.096 0.000 0.152 66 G C -0.938 173.949 174.900 -0.022 0.000 1.057 66 G CA -0.260 44.798 45.100 -0.070 0.000 0.748 66 G HN -0.325 8.366 8.290 0.034 -0.381 0.488 67 S N -0.048 115.709 115.700 0.096 0.000 2.600 67 S HA 0.416 4.977 4.470 0.152 0.000 0.300 67 S C -1.600 173.168 174.600 0.279 0.000 1.087 67 S CA -1.512 56.784 58.200 0.160 0.000 0.965 67 S CB 2.767 66.026 63.200 0.099 0.000 1.089 67 S HN 0.390 9.218 8.310 0.099 -0.458 0.496 68 K N 1.279 121.825 120.400 0.243 0.000 2.284 68 K HA 0.247 4.836 4.320 0.082 -0.221 0.287 68 K C 0.626 177.242 176.600 0.027 0.000 1.081 68 K CA -0.110 56.237 56.287 0.100 0.000 0.910 68 K CB -0.356 32.150 32.500 0.010 0.000 1.088 68 K HN 0.210 8.583 8.250 0.204 0.000 0.478 69 V N -3.641 116.270 119.914 -0.005 0.000 3.541 69 V HA 0.085 4.217 4.120 0.021 0.000 0.267 69 V C 0.274 176.307 176.094 -0.102 0.000 1.213 69 V CA -0.445 61.843 62.300 -0.020 0.000 1.149 69 V CB -0.055 31.769 31.823 0.001 0.000 0.822 69 V HN 0.381 8.565 8.190 -0.010 0.000 0.462 70 A N -0.036 122.701 122.820 -0.138 0.000 2.438 70 A HA -0.146 4.150 4.320 -0.223 -0.110 0.280 70 A C -0.736 176.771 177.584 -0.128 0.000 1.160 70 A CA 0.798 52.731 52.037 -0.173 0.000 0.821 70 A CB -0.520 18.372 19.000 -0.180 0.000 1.101 70 A HN -0.688 7.327 8.150 -0.131 0.056 0.515 71 V N 5.585 125.412 119.914 -0.145 0.000 3.528 71 V HA 0.075 4.153 4.120 -0.068 0.000 0.294 71 V C -0.524 175.508 176.094 -0.103 0.000 1.404 71 V CA -1.082 61.159 62.300 -0.099 0.000 1.065 71 V CB 1.328 33.106 31.823 -0.074 0.000 0.904 71 V HN 0.336 8.690 8.190 -0.203 -0.286 0.435 72 L N -3.929 117.213 121.223 -0.135 0.000 5.081 72 L HA -0.369 3.891 4.340 -0.133 0.000 0.423 72 L C -0.157 176.643 176.870 -0.117 0.000 1.019 72 L CA 1.210 55.978 54.840 -0.120 0.000 1.223 72 L CB -2.390 39.617 42.059 -0.088 0.000 1.940 72 L HN -0.134 8.148 8.230 -0.165 -0.151 0.675 73 S N -3.579 112.043 115.700 -0.130 0.000 2.501 73 S HA -0.015 4.407 4.470 -0.080 0.000 0.220 73 S C 0.937 175.434 174.600 -0.172 0.000 0.997 73 S CA 1.557 59.689 58.200 -0.113 0.000 0.919 73 S CB 0.105 63.263 63.200 -0.070 0.000 0.778 73 S HN 0.083 8.182 8.310 -0.140 0.128 0.523 74 D N -1.380 118.859 120.400 -0.270 0.000 2.363 74 D HA -0.076 4.343 4.640 -0.368 0.000 0.226 74 D C 1.280 177.456 176.300 -0.207 0.000 1.020 74 D CA 1.816 55.618 54.000 -0.331 0.000 0.892 74 D CB -0.966 39.567 40.800 -0.445 0.000 0.900 74 D HN 0.248 8.415 8.370 -0.265 0.043 0.531 75 D N -1.932 118.372 120.400 -0.160 0.000 2.218 75 D HA -0.252 4.306 4.640 -0.138 0.000 0.204 75 D C 0.047 176.286 176.300 -0.101 0.000 0.976 75 D CA 2.723 56.647 54.000 -0.128 0.000 0.853 75 D CB -0.308 40.426 40.800 -0.111 0.000 0.939 75 D HN -0.304 7.778 8.370 -0.157 0.194 0.481 76 S N -3.450 112.198 115.700 -0.086 0.000 2.855 76 S HA 0.219 4.653 4.470 -0.059 0.000 0.249 76 S C -0.618 173.961 174.600 -0.035 0.000 1.033 76 S CA -0.953 57.213 58.200 -0.058 0.000 1.038 76 S CB 0.871 64.043 63.200 -0.047 0.000 0.960 76 S HN -0.665 7.540 8.310 -0.096 0.048 0.548 77 R N 2.282 122.757 120.500 -0.041 0.000 2.599 77 R HA 0.494 4.861 4.340 0.046 0.000 0.295 77 R C -2.780 173.543 176.300 0.037 0.000 0.963 77 R CA -3.514 52.600 56.100 0.024 0.000 0.883 77 R CB 0.023 30.357 30.300 0.055 0.000 1.171 77 R HN -0.618 7.497 8.270 -0.082 0.107 0.450 78 P HA 0.069 4.627 4.420 0.063 -0.100 0.261 78 P C 0.793 178.213 177.300 0.200 0.000 1.203 78 P CA -0.192 62.977 63.100 0.115 0.000 0.767 78 P CB 0.580 32.342 31.700 0.104 0.000 0.785 79 L N 5.291 126.586 121.223 0.120 0.000 2.042 79 L HA -0.314 4.066 4.340 0.067 0.000 0.210 79 L C 1.645 178.691 176.870 0.294 0.000 1.076 79 L CA 2.893 57.809 54.840 0.126 0.000 0.749 79 L CB -0.583 41.493 42.059 0.027 0.000 0.893 79 L HN -0.143 8.127 8.230 0.067 0.000 0.432 80 G N -4.783 104.185 108.800 0.280 0.000 2.848 80 G HA2 -0.174 3.978 3.960 0.320 0.000 0.208 80 G HA3 -0.174 3.930 3.960 0.239 0.000 0.208 80 G C -0.146 174.941 174.900 0.311 0.000 1.152 80 G CA 0.550 45.824 45.100 0.289 0.000 0.789 80 G HN -0.579 7.829 8.290 0.225 0.018 0.531 81 F N -0.946 119.110 119.950 0.178 0.000 2.717 81 F HA 0.244 4.834 4.527 0.106 0.000 0.297 81 F C -0.643 175.260 175.800 0.172 0.000 1.113 81 F CA -0.324 57.762 58.000 0.143 0.000 1.319 81 F CB 1.761 40.831 39.000 0.117 0.000 1.097 81 F HN -0.192 8.159 8.300 0.435 0.210 0.595 82 F N 0.364 120.401 119.950 0.146 0.000 2.243 82 F HA 0.034 4.572 4.527 0.019 0.000 0.287 82 F C 0.015 175.877 175.800 0.104 0.000 1.067 82 F CA 1.391 59.444 58.000 0.089 0.000 1.304 82 F CB 1.440 40.511 39.000 0.118 0.000 1.087 82 F HN -0.746 7.721 8.300 0.472 0.117 0.513 83 S N -1.933 114.052 115.700 0.475 0.000 2.571 83 S HA 0.369 4.995 4.470 0.259 0.000 0.284 83 S C -2.411 172.462 174.600 0.456 0.000 1.128 83 S CA -2.169 56.329 58.200 0.496 0.000 0.970 83 S CB 1.474 65.179 63.200 0.841 0.000 1.039 83 S HN -0.604 8.039 8.310 0.555 0.000 0.485 84 P HA 0.124 4.582 4.420 0.063 0.000 0.274 84 P C -1.811 175.293 177.300 -0.327 0.000 1.470 84 P CA -0.094 62.977 63.100 -0.048 0.000 1.001 84 P CB -0.892 30.718 31.700 -0.150 0.000 1.332 85 F N 2.876 122.757 119.950 -0.116 0.000 2.569 85 F HA 0.134 4.534 4.527 -0.212 0.000 0.312 85 F C 0.133 175.791 175.800 -0.237 0.000 1.109 85 F CA -0.298 57.507 58.000 -0.326 0.000 0.919 85 F CB 3.647 42.111 39.000 -0.892 0.000 1.211 85 F HN -0.579 7.831 8.300 0.183 0.000 0.446 86 D N 1.793 122.212 120.400 0.032 0.000 2.144 86 D HA -0.185 4.537 4.640 0.137 0.000 0.199 86 D C -0.200 176.206 176.300 0.175 0.000 0.984 86 D CA 1.352 55.428 54.000 0.126 0.000 0.834 86 D CB 0.416 41.300 40.800 0.140 0.000 0.955 86 D HN 0.282 8.660 8.370 0.014 0.000 0.465 87 G N -5.170 103.666 108.800 0.061 0.000 2.728 87 G HA2 0.072 4.167 3.960 0.221 0.000 0.294 87 G HA3 0.072 4.331 3.960 0.286 -0.127 0.294 87 G C -1.773 173.099 174.900 -0.047 0.000 1.398 87 G CA -0.368 44.812 45.100 0.134 0.000 1.183 87 G HN -0.496 7.790 8.290 -0.007 0.000 0.578 88 F N 1.940 121.972 119.950 0.137 0.000 2.370 88 F HA 0.058 4.545 4.527 -0.067 0.000 0.319 88 F C -0.025 175.821 175.800 0.076 0.000 1.129 88 F CA -0.562 57.454 58.000 0.026 0.000 1.109 88 F CB 2.222 41.214 39.000 -0.013 0.000 1.262 88 F HN -0.217 8.354 8.300 0.452 0.000 0.534 89 R N 0.229 120.878 120.500 0.248 0.000 2.235 89 R HA 0.177 4.658 4.340 0.235 0.000 0.338 89 R C -1.546 174.893 176.300 0.230 0.000 1.087 89 R CA -1.261 54.978 56.100 0.232 0.000 0.948 89 R CB -0.778 29.657 30.300 0.225 0.000 1.099 89 R HN 0.181 8.596 8.270 0.242 0.000 0.483 90 L N 5.329 126.699 121.223 0.244 0.000 2.288 90 L HA 0.123 4.513 4.340 0.084 0.000 0.283 90 L C -1.855 175.167 176.870 0.253 0.000 1.072 90 L CA -0.820 54.127 54.840 0.178 0.000 0.862 90 L CB -0.195 41.963 42.059 0.165 0.000 1.245 90 L HN 0.486 8.892 8.230 0.293 0.000 0.432 91 H N 6.850 125.978 119.070 0.098 0.000 2.741 91 H HA 0.459 5.271 4.556 0.188 -0.144 0.282 91 H C -0.375 175.003 175.328 0.083 0.000 1.122 91 H CA -2.356 53.783 56.048 0.151 0.000 1.293 91 H CB 1.284 31.215 29.762 0.283 0.000 1.415 91 H HN 0.111 8.489 8.280 0.163 0.000 0.472 92 I N 8.679 129.217 120.570 -0.053 0.000 2.494 92 I HA -0.161 4.113 4.170 -0.057 -0.138 0.289 92 I C 0.020 176.036 176.117 -0.168 0.000 1.106 92 I CA 0.663 61.920 61.300 -0.070 0.000 1.369 92 I CB -0.354 37.659 38.000 0.021 0.000 1.410 92 I HN 0.688 8.931 8.210 0.054 0.000 0.523 93 I N 10.029 130.518 120.570 -0.134 0.000 2.270 93 I HA -0.116 3.953 4.170 -0.168 0.000 0.300 93 I C -1.252 174.836 176.117 -0.049 0.000 1.186 93 I CA -1.907 59.328 61.300 -0.109 0.000 1.431 93 I CB -2.711 35.255 38.000 -0.057 0.000 1.485 93 I HN 0.506 8.655 8.210 -0.101 0.000 0.650 94 D N 5.896 126.281 120.400 -0.025 0.000 2.453 94 D HA 0.045 4.695 4.640 0.017 0.000 0.223 94 D C -0.161 176.140 176.300 0.001 0.000 1.183 94 D CA -0.347 53.669 54.000 0.027 0.000 0.933 94 D CB -0.500 40.399 40.800 0.165 0.000 1.038 94 D HN -0.261 8.052 8.370 -0.051 0.026 0.513 95 L N 2.792 124.013 121.223 -0.004 0.000 2.685 95 L HA 0.155 4.487 4.340 -0.013 0.000 0.233 95 L C 0.031 176.900 176.870 -0.001 0.000 1.173 95 L CA -0.314 54.522 54.840 -0.007 0.000 0.961 95 L CB 0.127 42.182 42.059 -0.007 0.000 1.217 95 L HN 0.095 8.323 8.230 -0.004 0.000 0.478 96 D N 0.055 120.460 120.400 0.007 0.000 2.460 96 D HA 0.323 4.965 4.640 0.004 0.000 0.268 96 D C -1.909 174.398 176.300 0.013 0.000 1.153 96 D CA -3.565 50.441 54.000 0.009 0.000 0.929 96 D CB 1.247 42.053 40.800 0.009 0.000 1.015 96 D HN -0.674 7.811 8.370 0.015 -0.106 0.502 97 P HA 0.000 4.425 4.420 0.009 0.000 0.216 97 P CA 0.000 63.101 63.100 0.002 0.000 0.800 97 P CB 0.000 31.693 31.700 -0.012 0.000 0.726