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 2fci_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPGIHESKE WYHASLTRAQ AEHMLMRVPR DGAFLVRKRN EPNSYAISFR DATA SEQUENCE AEGKIKHCRV QQEGQTVMLG NSEFDSLVDL ISYYEKHPLY RKMKLRYPIN DATA SEQUENCE EENSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.912 3.960 -0.080 0.000 0.244 1 G C 0.000 174.866 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 2 S N 1.876 117.536 115.700 -0.067 0.000 2.368 2 S HA -0.121 4.316 4.470 -0.054 0.000 0.226 2 S C -0.747 173.778 174.600 -0.125 0.000 1.044 2 S CA 2.907 61.061 58.200 -0.077 0.000 1.062 2 S CB -0.904 62.251 63.200 -0.075 0.000 0.931 2 S HN 0.175 8.445 8.310 -0.067 0.000 0.440 3 P HA 0.094 4.262 4.420 -0.420 0.000 0.302 3 P C -1.049 176.189 177.300 -0.103 0.000 1.393 3 P CA 0.052 62.984 63.100 -0.279 0.000 0.818 3 P CB 0.702 32.209 31.700 -0.320 0.000 1.974 4 G N -3.621 105.164 108.800 -0.025 0.000 2.710 4 G HA2 0.162 4.144 3.960 0.037 0.000 0.198 4 G HA3 0.162 4.178 3.960 0.094 0.000 0.198 4 G C 0.779 175.722 174.900 0.072 0.000 1.797 4 G CA -0.049 45.081 45.100 0.051 0.000 0.759 4 G HN -0.201 8.081 8.290 -0.014 0.000 0.808 5 I N -1.390 119.254 120.570 0.123 0.000 4.270 5 I HA -0.548 3.700 4.170 0.129 0.000 0.084 5 I C -0.203 175.974 176.117 0.100 0.000 0.554 5 I CA 3.010 64.374 61.300 0.107 0.000 1.128 5 I CB -0.957 37.079 38.000 0.060 0.000 1.004 5 I HN 0.702 9.014 8.210 0.170 0.000 0.177 6 H N -2.185 116.810 119.070 -0.125 0.000 2.317 6 H HA 0.073 4.448 4.556 -0.301 0.000 0.291 6 H C 0.922 176.213 175.328 -0.063 0.000 0.999 6 H CA 1.591 57.539 56.048 -0.166 0.000 1.336 6 H CB 1.240 30.925 29.762 -0.128 0.000 1.485 6 H HN 0.048 8.308 8.280 0.137 0.102 0.597 7 E N -0.856 119.414 120.200 0.117 0.000 2.409 7 E HA -0.179 4.213 4.350 0.069 0.000 0.198 7 E C 0.120 176.780 176.600 0.099 0.000 1.024 7 E CA 1.205 57.653 56.400 0.081 0.000 0.861 7 E CB 0.247 29.981 29.700 0.057 0.000 0.788 7 E HN 0.220 8.659 8.360 0.131 0.000 0.521 8 S N -3.138 112.641 115.700 0.131 0.000 2.401 8 S HA -0.032 5.023 4.470 0.118 -0.514 0.249 8 S C 0.181 174.934 174.600 0.256 0.000 1.237 8 S CA -0.027 58.275 58.200 0.170 0.000 1.000 8 S CB 1.160 64.476 63.200 0.194 0.000 1.013 8 S HN -0.333 7.994 8.310 0.126 0.059 0.494 9 K N -1.008 119.564 120.400 0.287 0.000 2.929 9 K HA 0.090 4.619 4.320 0.347 0.000 0.188 9 K C 0.016 176.658 176.600 0.069 0.000 1.654 9 K CA 1.640 58.072 56.287 0.241 0.000 1.349 9 K CB 0.820 33.385 32.500 0.108 0.000 1.879 9 K HN 0.420 8.816 8.250 0.244 0.000 0.626 10 E N 1.414 121.679 120.200 0.107 0.000 2.392 10 E HA 0.063 4.389 4.350 -0.039 0.000 0.307 10 E C -0.498 176.196 176.600 0.156 0.000 1.505 10 E CA -0.937 55.503 56.400 0.066 0.000 1.716 10 E CB -2.436 27.350 29.700 0.142 0.000 1.450 10 E HN 0.197 8.636 8.360 0.132 0.000 0.484 11 W N -2.086 119.299 121.300 0.142 0.000 3.239 11 W HA 0.162 4.934 4.660 0.186 0.000 0.368 11 W C -1.126 175.389 176.519 -0.007 0.000 1.154 11 W CA -1.930 55.473 57.345 0.097 0.000 1.860 11 W CB -0.099 29.386 29.460 0.043 0.000 1.094 11 W HN -0.364 7.424 8.180 -0.514 0.084 0.643 12 Y N 5.088 125.076 120.300 -0.520 0.000 2.851 12 Y HA -0.099 4.067 4.550 -0.640 0.000 0.369 12 Y C -1.211 174.613 175.900 -0.126 0.000 1.226 12 Y CA -2.561 55.228 58.100 -0.519 0.000 1.949 12 Y CB -2.174 35.939 38.460 -0.578 0.000 2.059 12 Y HN -0.242 7.790 8.280 -0.266 0.089 0.420 13 H N -0.401 118.809 119.070 0.233 0.000 2.452 13 H HA 0.209 5.166 4.556 0.399 -0.162 0.240 13 H C -2.247 173.107 175.328 0.044 0.000 1.498 13 H CA -1.986 54.114 56.048 0.086 0.000 1.142 13 H CB -2.219 27.352 29.762 -0.318 0.000 1.599 13 H HN -0.522 7.406 8.280 -0.497 0.054 0.527 14 A N 0.969 123.997 122.820 0.347 0.000 1.848 14 A HA 0.117 4.622 4.320 0.307 0.000 0.184 14 A C -0.431 177.329 177.584 0.294 0.000 1.946 14 A CA 0.090 52.312 52.037 0.307 0.000 1.093 14 A CB 1.565 20.694 19.000 0.215 0.000 1.014 14 A HN -0.550 7.774 8.150 0.380 0.054 0.638 15 S N 0.903 116.747 115.700 0.240 0.000 2.539 15 S HA 0.441 4.984 4.470 0.122 0.000 0.235 15 S C -1.486 173.132 174.600 0.030 0.000 1.326 15 S CA 0.037 58.319 58.200 0.137 0.000 1.183 15 S CB -1.105 62.176 63.200 0.136 0.000 1.073 15 S HN -0.023 8.480 8.310 0.321 0.000 0.480 16 L N 1.258 122.446 121.223 -0.059 0.000 2.363 16 L HA 0.587 4.841 4.340 -0.143 0.000 0.239 16 L C -1.536 175.264 176.870 -0.117 0.000 1.172 16 L CA -0.279 54.460 54.840 -0.168 0.000 1.126 16 L CB 0.378 42.205 42.059 -0.387 0.000 1.616 16 L HN -0.175 8.045 8.230 -0.016 0.000 0.457 17 T N -3.006 111.468 114.554 -0.133 0.000 2.816 17 T HA 0.148 4.448 4.350 -0.083 0.000 0.282 17 T C -0.417 174.212 174.700 -0.118 0.000 0.993 17 T CA -0.614 61.424 62.100 -0.103 0.000 0.994 17 T CB 1.091 69.902 68.868 -0.095 0.000 1.025 17 T HN -0.217 7.924 8.240 -0.166 0.000 0.529 18 R N -0.195 120.242 120.500 -0.106 0.000 1.734 18 R HA 0.227 4.573 4.340 -0.165 -0.104 0.117 18 R C 2.005 178.240 176.300 -0.108 0.000 1.243 18 R CA -0.369 55.655 56.100 -0.126 0.000 1.776 18 R CB 0.842 31.077 30.300 -0.108 0.000 1.324 18 R HN 0.132 8.349 8.270 -0.089 0.000 0.640 19 A N -0.607 122.159 122.820 -0.090 0.000 1.954 19 A HA -0.359 3.924 4.320 -0.061 0.000 0.222 19 A C 2.163 179.751 177.584 0.007 0.000 1.199 19 A CA 3.145 55.161 52.037 -0.035 0.000 0.657 19 A CB -1.093 17.902 19.000 -0.010 0.000 0.823 19 A HN 0.530 8.625 8.150 -0.093 0.000 0.463 20 Q N -0.837 118.937 119.800 -0.042 0.000 2.047 20 Q HA -0.488 3.820 4.340 -0.053 0.000 0.211 20 Q C 2.114 178.104 176.000 -0.017 0.000 1.005 20 Q CA 3.598 59.376 55.803 -0.041 0.000 0.866 20 Q CB -0.562 28.136 28.738 -0.067 0.000 0.938 20 Q HN 0.438 8.652 8.270 -0.066 0.017 0.414 21 A N -1.394 121.393 122.820 -0.054 0.000 1.883 21 A HA -0.337 3.945 4.320 -0.063 0.000 0.217 21 A C 2.313 179.869 177.584 -0.047 0.000 1.186 21 A CA 3.124 55.121 52.037 -0.066 0.000 0.624 21 A CB -1.008 17.928 19.000 -0.106 0.000 0.822 21 A HN -0.287 7.819 8.150 -0.073 0.000 0.444 22 E N -0.531 119.635 120.200 -0.056 0.000 2.028 22 E HA -0.374 3.946 4.350 -0.050 0.000 0.191 22 E C 2.603 179.200 176.600 -0.005 0.000 0.988 22 E CA 3.300 59.662 56.400 -0.064 0.000 0.799 22 E CB 0.003 29.588 29.700 -0.192 0.000 0.755 22 E HN -0.634 7.681 8.360 -0.074 0.000 0.447 23 H N 0.808 119.845 119.070 -0.055 0.000 2.319 23 H HA -0.312 4.258 4.556 0.024 0.000 0.297 23 H C 2.356 177.667 175.328 -0.028 0.000 1.097 23 H CA 4.469 60.506 56.048 -0.018 0.000 1.285 23 H CB 0.113 29.854 29.762 -0.035 0.000 1.368 23 H HN 0.604 8.848 8.280 0.135 0.117 0.495 24 M N 0.018 119.674 119.600 0.093 0.000 2.065 24 M HA -0.499 3.996 4.480 0.025 0.000 0.259 24 M C 1.731 178.016 176.300 -0.025 0.000 1.069 24 M CA 4.111 59.422 55.300 0.017 0.000 1.110 24 M CB -0.004 32.589 32.600 -0.012 0.000 1.328 24 M HN 0.247 8.490 8.290 0.097 0.106 0.405 25 L N -2.216 118.981 121.223 -0.044 0.000 2.017 25 L HA -0.407 3.867 4.340 -0.110 0.000 0.208 25 L C 2.876 179.688 176.870 -0.098 0.000 1.073 25 L CA 3.332 58.118 54.840 -0.090 0.000 0.745 25 L CB -0.602 41.402 42.059 -0.091 0.000 0.894 25 L HN 0.499 8.539 8.230 -0.033 0.170 0.432 26 M N -0.400 119.167 119.600 -0.056 0.000 2.159 26 M HA -0.344 4.073 4.480 -0.105 0.000 0.263 26 M C 0.878 177.126 176.300 -0.086 0.000 1.063 26 M CA 3.533 58.788 55.300 -0.075 0.000 1.110 26 M CB 0.271 32.856 32.600 -0.026 0.000 1.374 26 M HN 0.773 8.920 8.290 -0.023 0.129 0.411 27 R N -3.583 116.884 120.500 -0.055 0.000 2.317 27 R HA 0.024 4.337 4.340 -0.045 0.000 0.208 27 R C 0.654 176.929 176.300 -0.041 0.000 0.914 27 R CA -0.061 56.018 56.100 -0.035 0.000 1.060 27 R CB -0.418 29.891 30.300 0.015 0.000 1.015 27 R HN 0.212 8.338 8.270 -0.035 0.123 0.498 28 V N -2.116 117.762 119.914 -0.059 0.000 3.524 28 V HA 0.067 4.159 4.120 -0.047 0.000 0.303 28 V C -0.356 175.706 176.094 -0.054 0.000 1.130 28 V CA -2.049 60.215 62.300 -0.061 0.000 1.225 28 V CB -0.967 30.803 31.823 -0.087 0.000 1.056 28 V HN -0.647 7.326 8.190 -0.072 0.174 0.495 29 P HA -0.071 4.333 4.420 -0.027 0.000 0.213 29 P C 0.663 177.948 177.300 -0.026 0.000 1.170 29 P CA 1.820 64.903 63.100 -0.029 0.000 0.889 29 P CB 0.275 31.962 31.700 -0.021 0.000 0.782 30 R N -1.650 118.841 120.500 -0.016 0.000 2.583 30 R HA 0.073 4.423 4.340 0.015 0.000 0.268 30 R C -0.386 175.885 176.300 -0.049 0.000 1.101 30 R CA -0.406 55.701 56.100 0.012 0.000 1.180 30 R CB 0.977 31.347 30.300 0.117 0.000 1.128 30 R HN -0.688 7.570 8.270 -0.020 0.000 0.568 31 D N -1.630 118.732 120.400 -0.063 0.000 2.348 31 D HA -0.133 4.398 4.640 -0.182 0.000 0.249 31 D C 0.269 176.420 176.300 -0.248 0.000 1.110 31 D CA 1.110 55.018 54.000 -0.154 0.000 0.967 31 D CB 1.478 42.211 40.800 -0.111 0.000 1.139 31 D HN 0.124 8.477 8.370 -0.029 0.000 0.466 32 G N -0.594 107.930 108.800 -0.461 0.000 2.308 32 G HA2 -0.363 3.105 3.960 -0.820 0.000 0.221 32 G HA3 -0.363 3.273 3.960 -0.541 0.000 0.221 32 G C -1.038 172.734 174.900 -1.880 0.000 1.032 32 G CA -0.124 44.422 45.100 -0.923 0.000 0.623 32 G HN 0.839 8.746 8.290 -0.438 0.120 0.506 33 A N 2.488 124.732 122.820 -0.960 0.000 2.550 33 A HA -0.311 3.666 4.320 -0.572 0.000 0.273 33 A C -1.182 175.822 177.584 -0.966 0.000 1.017 33 A CA 1.342 52.920 52.037 -0.765 0.000 0.910 33 A CB -0.298 18.468 19.000 -0.391 0.000 0.891 33 A HN -0.290 7.443 8.150 -0.569 0.075 0.507 34 F N 3.061 122.833 119.950 -0.297 0.000 2.469 34 F HA 0.972 5.507 4.527 -0.447 -0.276 0.332 34 F C -0.380 175.339 175.800 -0.136 0.000 1.103 34 F CA -1.663 56.126 58.000 -0.352 0.000 0.979 34 F CB 2.703 41.444 39.000 -0.431 0.000 1.137 34 F HN 0.114 8.090 8.300 -0.541 0.000 0.463 35 L N 1.840 123.127 121.223 0.108 0.000 2.705 35 L HA 0.331 4.873 4.340 0.066 -0.162 0.260 35 L C -2.438 174.492 176.870 0.100 0.000 0.921 35 L CA 0.245 55.124 54.840 0.065 0.000 0.948 35 L CB 4.778 46.826 42.059 -0.019 0.000 1.427 35 L HN 0.914 9.129 8.230 0.143 0.100 0.432 36 V N 2.861 122.859 119.914 0.141 0.000 2.398 36 V HA 0.968 5.429 4.120 0.212 -0.214 0.286 36 V C -1.095 175.162 176.094 0.272 0.000 1.026 36 V CA -2.271 60.183 62.300 0.257 0.000 0.868 36 V CB 1.465 33.519 31.823 0.386 0.000 0.982 36 V HN 0.340 8.601 8.190 0.119 0.000 0.443 37 R N 5.472 126.006 120.500 0.057 0.000 2.831 37 R HA 0.491 4.878 4.340 0.079 0.000 0.266 37 R C -1.919 173.716 176.300 -1.109 0.000 1.051 37 R CA -2.913 53.054 56.100 -0.222 0.000 0.943 37 R CB 3.320 33.508 30.300 -0.186 0.000 1.228 37 R HN -0.062 8.185 8.270 -0.039 0.000 0.467 38 K N -0.208 119.679 120.400 -0.855 0.000 2.295 38 K HA -0.044 3.376 4.320 -1.500 0.000 0.270 38 K C -0.603 175.725 176.600 -0.453 0.000 1.011 38 K CA 0.454 56.247 56.287 -0.824 0.000 0.953 38 K CB 0.925 33.300 32.500 -0.209 0.000 0.956 38 K HN 0.394 8.424 8.250 -0.367 0.000 0.477 39 R N 2.218 122.517 120.500 -0.336 0.000 2.856 39 R HA 0.158 4.391 4.340 -0.178 0.000 0.258 39 R C -0.743 175.499 176.300 -0.096 0.000 1.066 39 R CA -0.398 55.593 56.100 -0.182 0.000 1.045 39 R CB 1.612 31.821 30.300 -0.151 0.000 1.178 39 R HN -0.495 7.574 8.270 -0.334 0.000 0.499 40 N N -0.650 118.010 118.700 -0.067 0.000 2.453 40 N HA -0.115 4.604 4.740 -0.034 0.000 0.183 40 N C 0.060 175.558 175.510 -0.019 0.000 1.041 40 N CA 1.440 54.468 53.050 -0.037 0.000 0.900 40 N CB 0.254 38.721 38.487 -0.033 0.000 0.961 40 N HN 0.205 8.541 8.380 -0.072 0.000 0.443 41 E N -0.145 120.045 120.200 -0.018 0.000 2.301 41 E HA 0.266 4.618 4.350 0.002 0.000 0.275 41 E C -2.217 174.392 176.600 0.016 0.000 1.030 41 E CA -2.681 53.719 56.400 0.000 0.000 0.852 41 E CB 1.420 31.120 29.700 0.000 0.000 1.060 41 E HN -0.079 8.218 8.360 -0.031 0.044 0.401 42 P HA 0.030 4.477 4.420 0.044 0.000 0.271 42 P C -0.842 176.486 177.300 0.047 0.000 1.216 42 P CA 0.153 63.276 63.100 0.037 0.000 0.776 42 P CB 0.765 32.483 31.700 0.030 0.000 0.881 43 N N -2.743 115.995 118.700 0.065 0.000 2.727 43 N HA -0.408 4.380 4.740 0.080 0.000 0.249 43 N C -1.144 174.412 175.510 0.076 0.000 1.048 43 N CA 1.413 54.505 53.050 0.069 0.000 0.714 43 N CB -0.703 37.814 38.487 0.049 0.000 0.959 43 N HN 0.434 8.858 8.380 0.073 0.000 0.544 44 S N -2.772 112.984 115.700 0.093 0.000 2.496 44 S HA 0.277 4.904 4.470 0.077 -0.111 0.221 44 S C -2.069 172.583 174.600 0.087 0.000 1.260 44 S CA -0.420 57.825 58.200 0.075 0.000 1.181 44 S CB 1.017 64.234 63.200 0.029 0.000 1.136 44 S HN -0.595 7.774 8.310 0.106 0.004 0.467 45 Y N 7.310 127.611 120.300 0.001 0.000 2.545 45 Y HA 0.228 4.782 4.550 0.007 0.000 0.324 45 Y C -2.056 173.844 175.900 0.001 0.000 1.220 45 Y CA -0.441 57.661 58.100 0.003 0.000 1.290 45 Y CB 4.249 42.706 38.460 -0.005 0.000 1.355 45 Y HN 1.011 9.295 8.280 0.227 0.132 0.516 46 A N -1.738 121.055 122.820 -0.046 0.000 2.527 46 A HA 1.015 5.547 4.320 0.052 -0.181 0.293 46 A C -2.285 175.355 177.584 0.094 0.000 1.117 46 A CA -2.289 49.750 52.037 0.004 0.000 0.723 46 A CB 4.099 23.020 19.000 -0.130 0.000 1.313 46 A HN 0.397 8.350 8.150 -0.329 0.000 0.411 47 I N -1.059 119.576 120.570 0.109 0.000 2.410 47 I HA 0.132 4.518 4.170 0.203 -0.094 0.286 47 I C -1.516 174.726 176.117 0.208 0.000 1.009 47 I CA -0.899 60.511 61.300 0.183 0.000 1.111 47 I CB 2.471 40.590 38.000 0.198 0.000 1.262 47 I HN -0.052 8.212 8.210 0.090 0.000 0.443 48 S N 6.297 122.103 115.700 0.177 0.000 2.465 48 S HA 0.205 5.019 4.470 0.353 -0.132 0.279 48 S C -1.687 173.044 174.600 0.219 0.000 1.201 48 S CA -0.061 58.261 58.200 0.202 0.000 1.053 48 S CB 1.088 64.323 63.200 0.059 0.000 0.953 48 S HN 1.045 9.299 8.310 0.141 0.140 0.488 49 F N 8.076 128.031 119.950 0.008 0.000 2.671 49 F HA 0.292 4.890 4.527 -0.087 -0.123 0.332 49 F C -2.637 173.019 175.800 -0.240 0.000 1.189 49 F CA -0.383 57.549 58.000 -0.115 0.000 0.988 49 F CB 4.390 43.304 39.000 -0.144 0.000 1.258 49 F HN 0.242 8.724 8.300 0.303 0.000 0.471 50 R N 6.642 126.943 120.500 -0.331 0.000 2.215 50 R HA 0.272 4.487 4.340 -0.207 0.000 0.336 50 R C -2.243 173.855 176.300 -0.337 0.000 0.996 50 R CA -1.212 54.716 56.100 -0.288 0.000 0.847 50 R CB 2.020 32.136 30.300 -0.308 0.000 1.127 50 R HN 0.285 8.081 8.270 -0.620 0.101 0.465 51 A N 6.715 129.349 122.820 -0.310 0.000 2.330 51 A HA 0.539 4.530 4.320 -0.549 0.000 0.329 51 A C -1.644 175.814 177.584 -0.211 0.000 1.135 51 A CA -2.166 49.581 52.037 -0.484 0.000 0.817 51 A CB 3.712 22.180 19.000 -0.886 0.000 1.269 51 A HN 0.305 8.311 8.150 -0.239 0.000 0.469 52 E N 2.026 122.183 120.200 -0.072 0.000 2.606 52 E HA -0.330 4.271 4.350 -0.007 -0.255 0.248 52 E C 0.712 177.338 176.600 0.044 0.000 1.005 52 E CA 0.909 57.330 56.400 0.034 0.000 0.946 52 E CB -1.015 28.765 29.700 0.134 0.000 0.928 52 E HN 0.372 8.704 8.360 -0.047 0.000 0.494 53 G N 2.430 111.233 108.800 0.005 0.000 2.379 53 G HA2 -0.342 3.612 3.960 -0.011 0.000 0.297 53 G HA3 -0.342 3.632 3.960 0.022 0.000 0.297 53 G C -0.590 174.314 174.900 0.007 0.000 1.004 53 G CA 0.592 45.696 45.100 0.006 0.000 0.921 53 G HN 0.522 8.803 8.290 -0.014 0.000 0.511 54 K N -1.062 119.323 120.400 -0.025 0.000 2.587 54 K HA 0.208 4.513 4.320 -0.026 0.000 0.256 54 K C -2.428 174.112 176.600 -0.100 0.000 0.974 54 K CA -0.587 55.681 56.287 -0.031 0.000 0.855 54 K CB 2.810 35.336 32.500 0.044 0.000 1.292 54 K HN -0.211 7.989 8.250 -0.054 0.018 0.444 55 I N 3.995 124.492 120.570 -0.121 0.000 2.610 55 I HA 0.302 4.359 4.170 -0.189 0.000 0.289 55 I C -1.493 174.467 176.117 -0.261 0.000 1.163 55 I CA -0.577 60.604 61.300 -0.198 0.000 1.044 55 I CB 2.839 40.712 38.000 -0.212 0.000 1.251 55 I HN 0.288 8.438 8.210 -0.100 0.000 0.424 56 K N 6.429 126.647 120.400 -0.304 0.000 2.570 56 K HA 0.318 4.394 4.320 -0.407 0.000 0.256 56 K C -2.214 174.253 176.600 -0.222 0.000 0.939 56 K CA -0.417 55.687 56.287 -0.305 0.000 0.833 56 K CB 1.324 33.747 32.500 -0.127 0.000 1.318 56 K HN 0.363 8.464 8.250 -0.249 0.000 0.433 57 H N 0.785 119.841 119.070 -0.023 0.000 3.016 57 H HA 0.357 4.909 4.556 -0.008 0.000 0.362 57 H C -1.790 173.533 175.328 -0.009 0.000 1.233 57 H CA -0.778 55.264 56.048 -0.010 0.000 1.124 57 H CB 2.323 32.085 29.762 -0.000 0.000 1.850 57 H HN 0.377 8.564 8.280 -0.155 0.000 0.549 58 C N -0.938 118.456 119.300 0.158 0.000 3.175 58 C HA 0.191 4.693 4.460 0.069 0.000 0.375 58 C C -1.650 173.362 174.990 0.036 0.000 2.777 58 C CA -0.995 58.068 59.018 0.076 0.000 1.221 58 C CB 3.365 31.145 27.740 0.067 0.000 3.182 58 C HN 0.512 8.828 8.230 0.143 0.000 0.440 59 R N 1.360 121.878 120.500 0.030 0.000 2.404 59 R HA 0.772 5.369 4.340 0.021 -0.245 0.291 59 R C -1.635 174.700 176.300 0.057 0.000 1.025 59 R CA -0.255 55.864 56.100 0.032 0.000 0.991 59 R CB 0.915 31.227 30.300 0.019 0.000 1.053 59 R HN 0.044 8.333 8.270 0.031 0.000 0.479 60 V N 3.127 123.094 119.914 0.089 0.000 2.513 60 V HA 0.204 4.364 4.120 0.067 0.000 0.299 60 V C -1.446 174.705 176.094 0.094 0.000 1.035 60 V CA -2.557 59.798 62.300 0.091 0.000 0.889 60 V CB 4.123 36.014 31.823 0.112 0.000 0.988 60 V HN 1.014 9.188 8.190 0.110 0.082 0.440 61 Q N 7.135 126.976 119.800 0.068 0.000 2.314 61 Q HA 0.341 4.873 4.340 0.067 -0.152 0.257 61 Q C -1.362 174.663 176.000 0.043 0.000 0.975 61 Q CA -1.177 54.662 55.803 0.059 0.000 0.933 61 Q CB 1.280 30.047 28.738 0.049 0.000 1.195 61 Q HN 0.744 9.051 8.270 0.062 0.000 0.426 62 Q N 3.827 123.650 119.800 0.038 0.000 2.271 62 Q HA 0.239 4.557 4.340 -0.035 0.000 0.258 62 Q C -1.553 174.454 176.000 0.011 0.000 0.936 62 Q CA -0.884 54.913 55.803 -0.010 0.000 0.909 62 Q CB 2.163 30.868 28.738 -0.054 0.000 1.253 62 Q HN 0.387 8.696 8.270 0.065 0.000 0.440 63 E N 3.929 124.133 120.200 0.008 0.000 2.238 63 E HA 0.251 4.616 4.350 0.025 0.000 0.267 63 E C 0.345 176.957 176.600 0.020 0.000 0.887 63 E CA -1.418 54.993 56.400 0.020 0.000 0.769 63 E CB 2.384 32.097 29.700 0.022 0.000 1.187 63 E HN 0.258 8.616 8.360 -0.002 0.000 0.416 64 G N 4.552 113.368 108.800 0.026 0.000 3.084 64 G HA2 -0.135 3.846 3.960 0.036 0.000 0.254 64 G HA3 -0.135 3.844 3.960 0.032 0.000 0.254 64 G C -0.606 174.311 174.900 0.029 0.000 0.834 64 G CA 1.229 46.348 45.100 0.031 0.000 1.999 64 G HN 0.546 8.853 8.290 0.027 0.000 0.611 65 Q N -0.920 118.897 119.800 0.028 0.000 1.478 65 Q HA 0.011 4.367 4.340 0.027 0.000 0.141 65 Q C -1.576 174.441 176.000 0.028 0.000 0.650 65 Q CA 0.756 56.575 55.803 0.026 0.000 0.664 65 Q CB 1.616 30.366 28.738 0.019 0.000 1.095 65 Q HN 0.521 8.712 8.270 0.027 0.095 0.333 66 T N 0.375 114.945 114.554 0.027 0.000 3.548 66 T HA 0.208 4.584 4.350 0.043 0.000 0.329 66 T C -0.780 173.942 174.700 0.037 0.000 0.960 66 T CA 0.151 62.272 62.100 0.034 0.000 1.041 66 T CB 2.342 71.224 68.868 0.022 0.000 1.065 66 T HN -0.807 7.448 8.240 0.024 0.000 0.459 67 V N 5.805 125.744 119.914 0.042 0.000 2.881 67 V HA -0.052 4.233 4.120 0.007 -0.160 0.303 67 V C -1.715 174.433 176.094 0.091 0.000 1.070 67 V CA 0.127 62.443 62.300 0.027 0.000 1.074 67 V CB 1.233 33.029 31.823 -0.044 0.000 1.012 67 V HN 0.287 8.590 8.190 0.052 -0.081 0.482 68 M N 3.732 123.380 119.600 0.080 0.000 2.386 68 M HA 0.539 5.223 4.480 0.182 -0.095 0.293 68 M C -2.672 173.687 176.300 0.099 0.000 1.120 68 M CA -1.086 54.283 55.300 0.116 0.000 0.909 68 M CB 3.989 36.635 32.600 0.077 0.000 1.661 68 M HN 1.101 9.293 8.290 0.051 0.129 0.452 69 L N 2.388 123.683 121.223 0.120 0.000 2.440 69 L HA 0.477 4.848 4.340 0.052 0.000 0.262 69 L C 0.550 177.457 176.870 0.061 0.000 1.072 69 L CA -1.892 52.987 54.840 0.065 0.000 0.798 69 L CB 3.452 45.520 42.059 0.016 0.000 1.307 69 L HN 0.781 9.129 8.230 0.196 0.000 0.475 70 G N -0.154 108.672 108.800 0.043 0.000 3.263 70 G HA2 -0.232 3.751 3.960 0.038 0.000 0.246 70 G HA3 -0.232 3.747 3.960 0.032 0.000 0.246 70 G C -0.893 174.028 174.900 0.036 0.000 0.982 70 G CA 1.437 46.559 45.100 0.037 0.000 1.897 70 G HN 0.533 8.845 8.290 0.036 0.000 0.624 71 N N -1.352 117.377 118.700 0.048 0.000 2.482 71 N HA -0.078 4.680 4.740 0.030 0.000 0.323 71 N C -1.395 174.152 175.510 0.062 0.000 0.737 71 N CA 0.681 53.757 53.050 0.043 0.000 0.805 71 N CB 0.976 39.484 38.487 0.035 0.000 2.448 71 N HN 0.443 8.761 8.380 0.061 0.098 1.180 72 S N -0.864 114.905 115.700 0.116 0.000 2.638 72 S HA 0.161 4.664 4.470 0.055 0.000 0.274 72 S C -2.024 172.693 174.600 0.196 0.000 1.157 72 S CA -0.417 57.861 58.200 0.130 0.000 0.826 72 S CB 2.752 66.060 63.200 0.180 0.000 1.139 72 S HN -0.468 7.923 8.310 0.135 0.000 0.474 73 E N 1.744 121.983 120.200 0.066 0.000 2.301 73 E HA 0.054 4.478 4.350 0.123 0.000 0.275 73 E C -0.971 175.620 176.600 -0.016 0.000 1.030 73 E CA 0.445 56.880 56.400 0.058 0.000 0.852 73 E CB 1.324 31.006 29.700 -0.029 0.000 1.060 73 E HN 0.295 8.640 8.360 -0.024 0.000 0.401 74 F N 2.527 122.483 119.950 0.010 0.000 2.591 74 F HA 0.088 4.713 4.527 0.041 -0.073 0.309 74 F C -1.337 174.486 175.800 0.040 0.000 1.098 74 F CA -0.452 57.569 58.000 0.034 0.000 0.937 74 F CB 4.816 43.842 39.000 0.043 0.000 1.250 74 F HN 1.022 9.346 8.300 0.235 0.116 0.447 75 D N 4.642 125.154 120.400 0.186 0.000 2.429 75 D HA -0.113 4.584 4.640 0.095 0.000 0.253 75 D C -0.686 175.728 176.300 0.189 0.000 1.294 75 D CA 0.806 54.890 54.000 0.140 0.000 1.063 75 D CB -0.334 40.526 40.800 0.100 0.000 1.096 75 D HN 0.133 8.871 8.370 0.136 -0.286 0.516 76 S N 2.124 117.912 115.700 0.146 0.000 3.089 76 S HA -0.339 4.111 4.470 -0.034 0.000 0.857 76 S C 0.091 174.769 174.600 0.130 0.000 1.012 76 S CA -0.049 58.223 58.200 0.120 0.000 1.286 76 S CB 0.128 63.497 63.200 0.282 0.000 0.913 76 S HN 0.003 8.448 8.310 0.111 -0.068 0.247 77 L N 7.288 128.446 121.223 -0.109 0.000 2.103 77 L HA -0.383 3.962 4.340 0.008 0.000 0.215 77 L C 1.354 178.365 176.870 0.234 0.000 1.080 77 L CA 3.286 58.144 54.840 0.031 0.000 0.764 77 L CB 0.063 42.083 42.059 -0.066 0.000 0.890 77 L HN 0.508 8.427 8.230 -0.519 0.000 0.435 78 V N -0.620 119.537 119.914 0.405 0.000 2.439 78 V HA -0.572 3.790 4.120 0.403 0.000 0.253 78 V C 1.502 177.789 176.094 0.322 0.000 1.074 78 V CA 3.679 66.218 62.300 0.398 0.000 1.076 78 V CB -0.059 32.031 31.823 0.444 0.000 0.664 78 V HN -0.474 8.029 8.190 0.551 0.018 0.461 79 D N 0.229 120.830 120.400 0.334 0.000 2.095 79 D HA -0.292 4.563 4.640 0.358 0.000 0.192 79 D C 1.863 178.454 176.300 0.485 0.000 0.990 79 D CA 3.546 57.813 54.000 0.446 0.000 0.836 79 D CB -0.293 40.856 40.800 0.583 0.000 0.979 79 D HN 0.336 8.758 8.370 0.325 0.143 0.447 80 L N -2.511 118.784 121.223 0.119 0.000 2.079 80 L HA -0.241 3.928 4.340 -0.285 0.000 0.210 80 L C 2.423 179.330 176.870 0.062 0.000 1.081 80 L CA 3.112 57.650 54.840 -0.503 0.000 0.752 80 L CB -0.684 40.460 42.059 -1.525 0.000 0.896 80 L HN -0.471 7.823 8.230 0.108 0.000 0.433 81 I N -0.542 120.133 120.570 0.176 0.000 2.179 81 I HA -0.506 3.943 4.170 0.466 0.000 0.242 81 I C 2.412 178.730 176.117 0.334 0.000 1.088 81 I CA 2.299 63.800 61.300 0.335 0.000 1.357 81 I CB -1.928 36.253 38.000 0.302 0.000 1.051 81 I HN 0.158 8.438 8.210 0.132 0.010 0.409 82 S N 1.143 117.013 115.700 0.284 0.000 2.370 82 S HA -0.358 4.228 4.470 0.193 0.000 0.226 82 S C 2.065 176.785 174.600 0.200 0.000 1.033 82 S CA 4.236 62.566 58.200 0.216 0.000 1.011 82 S CB -0.360 62.949 63.200 0.182 0.000 0.852 82 S HN 0.606 8.888 8.310 0.289 0.201 0.457 83 Y N 2.310 122.704 120.300 0.157 0.000 2.165 83 Y HA -0.469 4.155 4.550 0.124 0.000 0.286 83 Y C 1.944 177.899 175.900 0.092 0.000 1.155 83 Y CA 4.532 62.695 58.100 0.105 0.000 1.164 83 Y CB -0.152 38.346 38.460 0.063 0.000 0.978 83 Y HN 0.238 8.688 8.280 0.420 0.082 0.513 84 Y N -1.363 119.111 120.300 0.290 0.000 2.145 84 Y HA -0.351 4.350 4.550 0.252 0.000 0.286 84 Y C 2.505 178.527 175.900 0.203 0.000 1.145 84 Y CA 3.020 61.272 58.100 0.253 0.000 1.148 84 Y CB -0.150 38.476 38.460 0.277 0.000 0.981 84 Y HN -0.221 8.198 8.280 0.391 0.096 0.507 85 E N -1.456 118.914 120.200 0.283 0.000 2.058 85 E HA -0.425 3.922 4.350 -0.004 0.000 0.194 85 E C 2.205 178.867 176.600 0.104 0.000 0.997 85 E CA 2.892 59.347 56.400 0.091 0.000 0.801 85 E CB 0.103 29.826 29.700 0.038 0.000 0.746 85 E HN -0.326 8.211 8.360 0.296 0.000 0.450 86 K N -2.579 117.889 120.400 0.114 0.000 2.026 86 K HA -0.228 4.109 4.320 0.028 0.000 0.208 86 K C 1.138 177.779 176.600 0.069 0.000 1.048 86 K CA 2.069 58.400 56.287 0.072 0.000 0.929 86 K CB 0.344 32.872 32.500 0.048 0.000 0.713 86 K HN -0.230 8.099 8.250 0.131 0.000 0.439 87 H N -2.143 116.999 119.070 0.119 0.000 2.340 87 H HA 0.375 4.988 4.556 0.096 0.000 0.233 87 H C -1.758 173.690 175.328 0.199 0.000 1.435 87 H CA -2.109 54.011 56.048 0.119 0.000 1.389 87 H CB 0.653 30.474 29.762 0.098 0.000 1.491 87 H HN 0.155 8.433 8.280 0.302 0.183 0.518 88 P HA 0.037 4.860 4.420 0.681 0.006 0.212 88 P C 0.518 178.000 177.300 0.304 0.000 1.146 88 P CA 0.714 64.075 63.100 0.434 0.000 0.891 88 P CB 1.291 33.202 31.700 0.352 0.000 0.773 89 L N -7.664 113.646 121.223 0.145 0.000 5.121 89 L HA -0.391 3.957 4.340 0.012 0.000 0.402 89 L C -0.518 176.384 176.870 0.053 0.000 0.826 89 L CA 0.961 55.824 54.840 0.038 0.000 2.021 89 L CB -2.631 39.409 42.059 -0.031 0.000 1.272 89 L HN 0.215 8.511 8.230 0.109 0.000 0.617 90 Y N 0.979 121.359 120.300 0.134 0.000 2.666 90 Y HA -0.276 4.326 4.550 0.086 0.000 0.337 90 Y C 1.327 177.253 175.900 0.044 0.000 1.188 90 Y CA 1.686 59.849 58.100 0.105 0.000 1.952 90 Y CB -2.078 36.483 38.460 0.169 0.000 1.950 90 Y HN -0.431 7.954 8.280 0.379 0.122 0.411 91 R N 1.778 122.351 120.500 0.121 0.000 3.707 91 R HA -0.527 3.825 4.340 0.020 0.000 0.437 91 R C -0.190 176.102 176.300 -0.013 0.000 0.391 91 R CA 2.729 58.853 56.100 0.041 0.000 0.833 91 R CB -2.015 28.306 30.300 0.036 0.000 0.690 91 R HN 0.430 8.709 8.270 0.077 0.038 0.397 92 K N -0.922 119.426 120.400 -0.087 0.000 2.577 92 K HA 0.046 4.174 4.320 -0.319 0.000 0.210 92 K C -1.123 175.352 176.600 -0.209 0.000 1.048 92 K CA -0.564 55.530 56.287 -0.320 0.000 1.188 92 K CB -0.278 31.886 32.500 -0.561 0.000 0.910 92 K HN -0.027 8.190 8.250 -0.054 0.000 0.483 93 M N 0.986 120.634 119.600 0.080 0.000 2.066 93 M HA 0.126 4.957 4.480 0.585 0.000 0.340 93 M C -2.612 173.867 176.300 0.299 0.000 1.053 93 M CA 0.398 55.924 55.300 0.377 0.000 0.983 93 M CB 1.359 34.216 32.600 0.428 0.000 1.520 93 M HN -0.258 7.898 8.290 0.108 0.199 0.428 94 K N 5.339 125.851 120.400 0.187 0.000 3.360 94 K HA 0.121 4.430 4.320 -0.019 0.000 0.179 94 K C -0.972 175.432 176.600 -0.327 0.000 1.034 94 K CA -0.116 56.139 56.287 -0.055 0.000 0.938 94 K CB 1.177 33.704 32.500 0.045 0.000 0.696 94 K HN 0.461 8.973 8.250 0.438 0.000 0.437 95 L N -4.947 115.529 121.223 -1.246 0.000 3.991 95 L HA -0.350 2.688 4.340 -2.170 0.000 0.437 95 L C -0.587 176.152 176.870 -0.217 0.000 1.138 95 L CA 1.779 55.938 54.840 -1.135 0.000 0.964 95 L CB -1.952 39.804 42.059 -0.505 0.000 1.867 95 L HN 0.251 7.139 8.230 -2.238 0.000 1.028 96 R N -2.753 117.784 120.500 0.062 0.000 2.533 96 R HA 0.091 4.519 4.340 0.147 0.000 0.268 96 R C -2.019 174.474 176.300 0.322 0.000 1.303 96 R CA -0.389 55.815 56.100 0.174 0.000 1.429 96 R CB 1.015 31.381 30.300 0.109 0.000 1.361 96 R HN -0.471 7.837 8.270 0.143 0.048 0.745 97 Y N 0.343 120.782 120.300 0.232 0.000 2.433 97 Y HA 0.354 4.959 4.550 0.092 0.000 0.337 97 Y C -2.620 173.316 175.900 0.060 0.000 1.026 97 Y CA -3.367 54.817 58.100 0.140 0.000 1.037 97 Y CB 2.510 41.072 38.460 0.171 0.000 1.245 97 Y HN -0.366 8.239 8.280 0.543 0.000 0.443 98 P HA 0.204 4.547 4.420 -0.128 0.000 0.307 98 P C -1.437 175.728 177.300 -0.225 0.000 1.306 98 P CA -1.039 61.910 63.100 -0.252 0.000 0.742 98 P CB 1.380 32.915 31.700 -0.275 0.000 1.349 99 I N -5.988 114.487 120.570 -0.158 0.000 2.620 99 I HA 0.253 4.384 4.170 -0.065 0.000 0.280 99 I C -1.723 174.342 176.117 -0.086 0.000 1.143 99 I CA -1.668 59.572 61.300 -0.101 0.000 1.163 99 I CB -1.589 36.353 38.000 -0.097 0.000 1.461 99 I HN -0.199 7.924 8.210 -0.145 0.000 0.530 100 N N 5.493 124.143 118.700 -0.082 0.000 2.483 100 N HA -0.210 4.486 4.740 -0.074 0.000 0.264 100 N C -0.584 174.912 175.510 -0.022 0.000 1.197 100 N CA 1.136 54.153 53.050 -0.056 0.000 0.927 100 N CB 0.849 39.312 38.487 -0.040 0.000 1.065 100 N HN -0.239 8.086 8.380 -0.092 0.000 0.461 101 E N 2.908 123.093 120.200 -0.026 0.000 2.223 101 E HA -0.034 4.305 4.350 -0.018 0.000 0.282 101 E C 0.498 177.093 176.600 -0.008 0.000 1.046 101 E CA -0.099 56.291 56.400 -0.018 0.000 0.857 101 E CB 0.778 30.465 29.700 -0.021 0.000 1.055 101 E HN 0.229 8.568 8.360 -0.034 0.000 0.409 102 E N 7.030 127.228 120.200 -0.003 0.000 2.113 102 E HA -0.358 3.996 4.350 0.007 0.000 0.210 102 E C 1.036 177.636 176.600 -0.001 0.000 1.040 102 E CA 3.057 59.458 56.400 0.001 0.000 0.847 102 E CB -0.272 29.427 29.700 -0.001 0.000 0.755 102 E HN 0.719 9.076 8.360 -0.006 0.000 0.459 103 N N -2.788 115.909 118.700 -0.005 0.000 2.120 103 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 103 N C 1.613 177.120 175.510 -0.006 0.000 1.024 103 N CA 2.162 55.209 53.050 -0.005 0.000 0.852 103 N CB 0.378 38.861 38.487 -0.007 0.000 1.003 103 N HN -0.332 8.173 8.380 -0.007 -0.129 0.424 104 S N -2.169 113.525 115.700 -0.009 0.000 2.427 104 S HA 0.082 4.546 4.470 -0.009 0.000 0.224 104 S C -0.610 173.984 174.600 -0.009 0.000 1.047 104 S CA 1.646 59.839 58.200 -0.011 0.000 0.953 104 S CB 0.904 64.095 63.200 -0.016 0.000 0.824 104 S HN -0.305 7.918 8.310 -0.011 0.081 0.502 105 S N 0.000 115.695 115.700 -0.008 0.000 2.498 105 S HA 0.000 4.471 4.470 0.001 0.000 0.327 105 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 105 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 105 S HN 0.000 8.172 8.310 -0.009 0.133 0.517