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 2cum_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLEA PRDLEAKEVT PRTALLTWTE PPVRPAGYLL SFHTPGGQTQ DATA SEQUENCE EILLPGGITS HQLLGLFPST SYNARLQAMW GQSLLPPVST SFTTGGLRIS DATA SEQUENCE GPSSG 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 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.626 116.320 115.700 -0.011 0.000 2.564 2 S HA -0.111 4.353 4.470 -0.010 0.000 0.263 2 S C -0.041 174.549 174.600 -0.016 0.000 1.378 2 S CA 0.146 58.339 58.200 -0.012 0.000 0.996 2 S CB 0.940 64.133 63.200 -0.011 0.000 0.881 2 S HN -0.120 8.184 8.310 -0.010 0.000 0.555 3 S N 0.843 116.533 115.700 -0.016 0.000 2.481 3 S HA -0.091 4.365 4.470 -0.023 0.000 0.282 3 S C -0.063 174.520 174.600 -0.029 0.000 1.243 3 S CA 0.284 58.471 58.200 -0.022 0.000 1.078 3 S CB 0.188 63.377 63.200 -0.019 0.000 0.916 3 S HN 0.072 8.374 8.310 -0.014 0.000 0.495 4 G N 5.206 113.984 108.800 -0.037 0.000 3.257 4 G HA2 0.313 4.248 3.960 -0.042 0.000 0.205 4 G HA3 0.313 4.249 3.960 -0.040 0.000 0.205 4 G C -0.885 173.975 174.900 -0.067 0.000 1.234 4 G CA -0.199 44.874 45.100 -0.045 0.000 0.918 4 G HN 0.204 8.472 8.290 -0.037 0.000 0.602 5 S N -1.416 114.241 115.700 -0.073 0.000 2.362 5 S HA 0.011 4.402 4.470 -0.132 0.000 0.221 5 S C 0.236 174.771 174.600 -0.109 0.000 1.032 5 S CA 1.242 59.380 58.200 -0.104 0.000 0.973 5 S CB 0.557 63.703 63.200 -0.091 0.000 0.849 5 S HN -0.033 8.241 8.310 -0.058 0.000 0.465 6 S N 1.201 116.856 115.700 -0.075 0.000 3.749 6 S HA -0.273 4.170 4.470 -0.046 0.000 0.348 6 S C 0.454 175.014 174.600 -0.068 0.000 1.045 6 S CA 0.265 58.428 58.200 -0.063 0.000 1.051 6 S CB -1.735 61.428 63.200 -0.062 0.000 0.898 6 S HN 0.157 8.431 8.310 -0.061 0.000 0.472 7 G N -1.312 107.450 108.800 -0.064 0.000 2.550 7 G HA2 -0.463 3.470 3.960 -0.044 0.000 0.233 7 G HA3 -0.463 3.471 3.960 -0.043 0.000 0.233 7 G C -0.465 174.385 174.900 -0.083 0.000 1.170 7 G CA 0.465 45.531 45.100 -0.056 0.000 0.693 7 G HN -0.211 8.043 8.290 -0.060 0.000 0.512 8 L N 0.961 122.104 121.223 -0.133 0.000 2.517 8 L HA -0.268 3.973 4.340 -0.166 0.000 0.294 8 L C -1.019 175.716 176.870 -0.225 0.000 1.264 8 L CA 0.803 55.507 54.840 -0.227 0.000 0.839 8 L CB 0.407 42.216 42.059 -0.417 0.000 1.098 8 L HN -0.410 7.630 8.230 -0.127 0.113 0.525 9 E N 0.374 120.425 120.200 -0.248 0.000 2.410 9 E HA 0.182 4.441 4.350 -0.153 0.000 0.269 9 E C -1.791 174.689 176.600 -0.200 0.000 0.937 9 E CA -1.274 55.030 56.400 -0.159 0.000 0.793 9 E CB 3.564 33.244 29.700 -0.033 0.000 1.314 9 E HN -0.195 7.999 8.360 -0.276 0.000 0.447 10 A N 0.071 122.842 122.820 -0.080 0.000 2.387 10 A HA 0.428 4.771 4.320 0.039 0.000 0.303 10 A C -2.582 175.076 177.584 0.124 0.000 1.145 10 A CA -2.658 49.384 52.037 0.009 0.000 0.801 10 A CB 0.980 19.959 19.000 -0.035 0.000 1.342 10 A HN 0.051 8.170 8.150 -0.051 0.000 0.440 11 P HA 0.287 5.035 4.420 0.276 -0.162 0.271 11 P C -0.805 176.575 177.300 0.134 0.000 1.216 11 P CA -0.499 62.718 63.100 0.196 0.000 0.776 11 P CB 0.484 32.236 31.700 0.086 0.000 0.881 12 R N 0.369 120.968 120.500 0.165 0.000 2.869 12 R HA 0.232 4.628 4.340 0.093 0.000 0.263 12 R C -1.334 175.048 176.300 0.137 0.000 1.066 12 R CA -1.079 55.092 56.100 0.118 0.000 0.960 12 R CB 2.446 32.797 30.300 0.086 0.000 1.221 12 R HN -0.102 8.300 8.270 0.220 0.000 0.474 13 D N -2.867 117.592 120.400 0.098 0.000 2.746 13 D HA -0.301 4.379 4.640 0.067 0.000 0.236 13 D C -1.703 174.666 176.300 0.114 0.000 1.129 13 D CA 1.189 55.241 54.000 0.088 0.000 0.691 13 D CB -0.812 40.031 40.800 0.073 0.000 1.077 13 D HN 0.414 8.831 8.370 0.078 0.000 0.432 14 L N -1.049 120.245 121.223 0.118 0.000 2.282 14 L HA 0.524 5.213 4.340 0.191 -0.234 0.287 14 L C -0.790 176.129 176.870 0.082 0.000 1.075 14 L CA -0.599 54.320 54.840 0.131 0.000 0.839 14 L CB 0.870 42.990 42.059 0.103 0.000 1.219 14 L HN -0.455 7.833 8.230 0.097 0.000 0.434 15 E N 7.799 128.037 120.200 0.064 0.000 2.317 15 E HA 0.365 4.742 4.350 0.045 0.000 0.270 15 E C -1.972 174.620 176.600 -0.013 0.000 0.885 15 E CA -1.992 54.428 56.400 0.033 0.000 0.760 15 E CB 4.166 33.884 29.700 0.031 0.000 1.227 15 E HN -0.289 8.116 8.360 0.074 0.000 0.434 16 A N 4.450 127.248 122.820 -0.037 0.000 2.409 16 A HA 0.112 4.293 4.320 -0.233 0.000 0.267 16 A C -0.458 177.080 177.584 -0.077 0.000 1.127 16 A CA -0.132 51.822 52.037 -0.139 0.000 0.795 16 A CB 0.311 19.216 19.000 -0.159 0.000 1.061 16 A HN 0.508 8.665 8.150 0.013 0.000 0.502 17 K N 3.180 123.517 120.400 -0.104 0.000 2.400 17 K HA 0.203 4.501 4.320 -0.036 0.000 0.246 17 K C -1.055 175.503 176.600 -0.070 0.000 0.995 17 K CA -2.036 54.213 56.287 -0.063 0.000 0.840 17 K CB 2.661 35.127 32.500 -0.056 0.000 1.293 17 K HN 0.594 8.751 8.250 -0.154 0.000 0.445 18 E N -2.142 118.033 120.200 -0.043 0.000 2.238 18 E HA -0.373 3.962 4.350 -0.024 0.000 0.219 18 E C -1.351 175.229 176.600 -0.034 0.000 1.275 18 E CA 0.731 57.108 56.400 -0.038 0.000 0.714 18 E CB -1.695 27.974 29.700 -0.051 0.000 1.154 18 E HN 0.383 8.725 8.360 -0.031 0.000 0.363 19 V N -1.187 118.724 119.914 -0.006 0.000 2.521 19 V HA -0.148 3.984 4.120 0.020 0.000 0.286 19 V C 0.358 176.478 176.094 0.043 0.000 1.034 19 V CA 0.444 62.766 62.300 0.038 0.000 1.045 19 V CB -0.385 31.503 31.823 0.108 0.000 0.974 19 V HN -0.190 7.998 8.190 0.001 0.002 0.480 20 T N 7.399 121.978 114.554 0.040 0.000 2.896 20 T HA 0.509 4.882 4.350 0.038 0.000 0.297 20 T C -2.003 172.724 174.700 0.045 0.000 1.108 20 T CA -2.969 59.150 62.100 0.032 0.000 1.004 20 T CB 1.902 70.773 68.868 0.005 0.000 1.159 20 T HN 0.286 8.549 8.240 0.038 0.000 0.499 21 P HA -0.041 4.430 4.420 0.085 0.000 0.239 21 P C -1.163 176.163 177.300 0.044 0.000 1.184 21 P CA 0.788 63.925 63.100 0.061 0.000 0.760 21 P CB 0.530 32.264 31.700 0.058 0.000 0.884 22 R N -4.724 115.783 120.500 0.012 0.000 2.342 22 R HA 0.214 4.552 4.340 -0.003 0.000 0.204 22 R C -0.706 175.559 176.300 -0.059 0.000 0.882 22 R CA 0.494 56.585 56.100 -0.014 0.000 1.041 22 R CB 2.162 32.455 30.300 -0.012 0.000 1.188 22 R HN -0.133 8.043 8.270 0.009 0.100 0.598 23 T N -8.186 106.331 114.554 -0.060 0.000 2.739 23 T HA 0.184 4.440 4.350 -0.156 0.000 0.303 23 T C -2.916 171.734 174.700 -0.083 0.000 1.389 23 T CA -1.661 60.375 62.100 -0.107 0.000 1.001 23 T CB 3.070 71.871 68.868 -0.113 0.000 1.436 23 T HN -0.987 7.140 8.240 -0.031 0.094 0.500 24 A N -0.783 121.955 122.820 -0.135 0.000 2.465 24 A HA 0.518 4.933 4.320 -0.100 -0.154 0.292 24 A C -2.910 174.534 177.584 -0.234 0.000 1.041 24 A CA -0.452 51.495 52.037 -0.150 0.000 0.718 24 A CB 3.357 22.306 19.000 -0.086 0.000 1.266 24 A HN 0.216 8.254 8.150 -0.187 0.000 0.403 25 L N 4.286 125.389 121.223 -0.199 0.000 2.295 25 L HA 0.558 4.941 4.340 -0.168 -0.144 0.285 25 L C -2.122 174.633 176.870 -0.192 0.000 1.035 25 L CA -1.313 53.424 54.840 -0.172 0.000 0.806 25 L CB 3.219 45.208 42.059 -0.117 0.000 1.214 25 L HN -0.161 7.972 8.230 -0.161 0.000 0.426 26 L N 6.657 127.801 121.223 -0.130 0.000 2.319 26 L HA 0.469 4.731 4.340 -0.130 0.000 0.281 26 L C -1.232 175.685 176.870 0.079 0.000 1.005 26 L CA -1.047 53.753 54.840 -0.066 0.000 0.828 26 L CB 2.504 44.520 42.059 -0.071 0.000 1.227 26 L HN -0.096 8.084 8.230 -0.083 0.000 0.415 27 T N 0.273 114.847 114.554 0.034 0.000 2.859 27 T HA 0.697 5.098 4.350 -0.158 -0.146 0.281 27 T C -0.884 173.895 174.700 0.131 0.000 1.005 27 T CA -1.994 60.090 62.100 -0.026 0.000 1.025 27 T CB 2.067 70.879 68.868 -0.094 0.000 0.977 27 T HN -0.188 8.050 8.240 -0.003 0.000 0.458 28 W N 1.643 122.908 121.300 -0.059 0.000 3.118 28 W HA 0.671 5.534 4.660 -0.030 -0.221 0.328 28 W C -1.840 174.667 176.519 -0.020 0.000 1.239 28 W CA -2.018 55.301 57.345 -0.043 0.000 1.176 28 W CB 2.375 31.797 29.460 -0.064 0.000 1.433 28 W HN 0.444 8.319 8.180 -0.509 0.000 0.562 29 T N 4.346 119.030 114.554 0.216 0.000 2.727 29 T HA 0.141 4.481 4.350 -0.016 0.000 0.298 29 T C -0.175 174.699 174.700 0.289 0.000 0.942 29 T CA -0.222 61.954 62.100 0.126 0.000 0.997 29 T CB 0.068 68.997 68.868 0.102 0.000 0.917 29 T HN 0.767 9.183 8.240 0.293 0.000 0.487 30 E N 8.087 128.417 120.200 0.216 0.000 2.392 30 E HA 0.080 4.774 4.350 0.573 0.000 0.264 30 E C -1.278 175.474 176.600 0.253 0.000 1.024 30 E CA -1.082 55.530 56.400 0.353 0.000 0.903 30 E CB 0.217 30.087 29.700 0.283 0.000 0.963 30 E HN 0.129 8.506 8.360 0.029 0.000 0.432 31 P HA 0.149 4.668 4.420 0.166 0.000 0.274 31 P C -1.576 175.824 177.300 0.167 0.000 1.260 31 P CA -1.451 61.777 63.100 0.213 0.000 0.793 31 P CB -0.115 31.743 31.700 0.263 0.000 1.048 32 P HA -0.042 4.427 4.420 0.081 0.000 0.230 32 P C -0.905 176.457 177.300 0.104 0.000 1.158 32 P CA 0.948 64.103 63.100 0.093 0.000 0.769 32 P CB 0.228 31.967 31.700 0.065 0.000 0.807 33 V N 1.315 121.319 119.914 0.150 0.000 2.276 33 V HA 0.099 4.291 4.120 0.121 0.000 0.268 33 V C -1.266 174.953 176.094 0.209 0.000 1.032 33 V CA -2.636 59.767 62.300 0.172 0.000 0.810 33 V CB -0.523 31.421 31.823 0.201 0.000 1.060 33 V HN -0.427 7.808 8.190 0.178 0.062 0.446 34 R N 7.806 128.374 120.500 0.112 0.000 2.486 34 R HA -0.154 4.228 4.340 0.070 0.000 0.304 34 R C -1.392 174.845 176.300 -0.105 0.000 0.913 34 R CA -0.199 55.919 56.100 0.031 0.000 1.124 34 R CB -0.087 30.214 30.300 0.001 0.000 0.891 34 R HN 0.153 8.478 8.270 0.092 0.000 0.410 35 P HA 0.039 3.833 4.420 -1.043 0.000 0.272 35 P C -1.326 175.552 177.300 -0.704 0.000 1.230 35 P CA -0.612 61.943 63.100 -0.909 0.000 0.788 35 P CB 0.764 31.538 31.700 -1.545 0.000 0.949 36 A N 1.024 123.434 122.820 -0.682 0.000 1.908 36 A HA -0.257 3.885 4.320 -0.296 0.000 0.218 36 A C -0.324 177.024 177.584 -0.394 0.000 1.181 36 A CA 2.012 53.803 52.037 -0.410 0.000 0.627 36 A CB 0.383 19.195 19.000 -0.314 0.000 0.818 36 A HN 0.026 7.644 8.150 -0.885 0.000 0.445 37 G N -5.880 102.604 108.800 -0.526 0.000 2.645 37 G HA2 0.385 4.140 3.960 -0.341 0.000 0.292 37 G HA3 0.385 4.185 3.960 -0.266 0.000 0.292 37 G C -2.721 171.863 174.900 -0.527 0.000 1.415 37 G CA -0.243 44.612 45.100 -0.408 0.000 0.785 37 G HN -0.896 6.972 8.290 -0.690 0.008 0.483 38 Y N -1.979 118.218 120.300 -0.171 0.000 2.442 38 Y HA 0.382 4.937 4.550 -0.206 -0.128 0.344 38 Y C -1.919 173.899 175.900 -0.136 0.000 0.976 38 Y CA -1.083 56.914 58.100 -0.172 0.000 1.040 38 Y CB 4.398 42.765 38.460 -0.155 0.000 1.228 38 Y HN 0.048 8.290 8.280 -0.064 0.000 0.451 39 L N 4.193 125.465 121.223 0.082 0.000 2.366 39 L HA 0.444 4.927 4.340 0.021 -0.130 0.266 39 L C -2.132 174.738 176.870 -0.000 0.000 1.010 39 L CA -0.713 54.141 54.840 0.023 0.000 0.879 39 L CB 2.510 44.576 42.059 0.011 0.000 1.228 39 L HN 0.904 9.104 8.230 0.124 0.104 0.439 40 L N 7.461 128.683 121.223 -0.001 0.000 2.264 40 L HA 0.773 5.350 4.340 -0.030 -0.255 0.289 40 L C -2.049 174.877 176.870 0.094 0.000 1.044 40 L CA -1.376 53.473 54.840 0.016 0.000 0.807 40 L CB 2.439 44.514 42.059 0.027 0.000 1.192 40 L HN 0.113 8.348 8.230 0.009 0.000 0.425 41 S N 6.354 122.108 115.700 0.090 0.000 2.659 41 S HA 0.596 5.282 4.470 0.072 -0.172 0.312 41 S C -1.265 173.436 174.600 0.168 0.000 1.114 41 S CA -1.747 56.501 58.200 0.079 0.000 1.063 41 S CB 1.307 64.506 63.200 -0.001 0.000 0.996 41 S HN -0.307 8.040 8.310 0.062 0.000 0.478 42 F N 6.367 126.392 119.950 0.124 0.000 2.449 42 F HA 0.882 5.779 4.527 0.245 -0.223 0.342 42 F C -1.798 174.183 175.800 0.301 0.000 1.127 42 F CA -2.898 55.235 58.000 0.222 0.000 0.975 42 F CB 2.186 41.309 39.000 0.206 0.000 1.146 42 F HN 0.168 8.473 8.300 0.008 0.000 0.444 43 H N 5.297 124.452 119.070 0.143 0.000 2.731 43 H HA 0.693 5.281 4.556 -0.092 -0.087 0.368 43 H C -0.821 174.586 175.328 0.131 0.000 1.168 43 H CA -2.653 53.420 56.048 0.042 0.000 1.181 43 H CB 2.815 32.570 29.762 -0.012 0.000 1.743 43 H HN -0.093 8.585 8.280 0.665 0.000 0.547 44 T N -1.020 113.386 114.554 -0.246 0.000 2.907 44 T HA 0.518 4.528 4.350 -0.567 0.000 0.284 44 T C -0.828 173.524 174.700 -0.580 0.000 1.004 44 T CA -3.672 58.164 62.100 -0.440 0.000 1.063 44 T CB 0.565 69.297 68.868 -0.226 0.000 0.992 44 T HN -0.172 8.008 8.240 -0.099 0.000 0.483 45 P HA -0.103 4.107 4.420 -0.350 0.000 0.259 45 P C -0.444 176.734 177.300 -0.203 0.000 1.635 45 P CA 0.199 63.104 63.100 -0.325 0.000 1.199 45 P CB -1.994 29.563 31.700 -0.238 0.000 1.850 46 G N 3.850 112.548 108.800 -0.171 0.000 2.260 46 G HA2 -0.175 3.744 3.960 -0.068 0.000 0.179 46 G HA3 -0.175 3.729 3.960 -0.093 0.000 0.179 46 G C -0.639 174.218 174.900 -0.071 0.000 1.002 46 G CA -0.380 44.662 45.100 -0.096 0.000 0.677 46 G HN 0.159 8.296 8.290 -0.212 0.026 0.486 47 G N 0.422 109.171 108.800 -0.085 0.000 3.134 47 G HA2 0.356 4.307 3.960 -0.015 0.000 0.158 47 G HA3 0.356 4.313 3.960 -0.005 0.000 0.158 47 G C -1.722 173.172 174.900 -0.009 0.000 1.334 47 G CA -0.359 44.725 45.100 -0.028 0.000 1.001 47 G HN -0.419 7.663 8.290 -0.149 0.119 0.600 48 Q N -1.544 118.265 119.800 0.015 0.000 2.286 48 Q HA 0.311 4.667 4.340 0.026 0.000 0.250 48 Q C -1.086 174.925 176.000 0.019 0.000 1.021 48 Q CA -0.696 55.119 55.803 0.019 0.000 0.930 48 Q CB 1.767 30.513 28.738 0.014 0.000 1.266 48 Q HN 0.005 8.296 8.270 0.034 0.000 0.491 49 T N 0.098 114.653 114.554 0.001 0.000 2.885 49 T HA 0.128 4.467 4.350 -0.020 0.000 0.285 49 T C -1.079 173.524 174.700 -0.162 0.000 1.019 49 T CA -0.636 61.440 62.100 -0.040 0.000 1.010 49 T CB 1.121 69.991 68.868 0.002 0.000 1.022 49 T HN 0.005 8.244 8.240 -0.001 0.000 0.466 50 Q N 4.706 124.296 119.800 -0.351 0.000 2.304 50 Q HA 0.287 4.509 4.340 -0.195 0.000 0.270 50 Q C -2.103 173.742 176.000 -0.258 0.000 1.035 50 Q CA -1.218 54.367 55.803 -0.363 0.000 0.781 50 Q CB 3.019 31.401 28.738 -0.592 0.000 1.261 50 Q HN 0.185 8.187 8.270 -0.446 0.000 0.444 51 E N 4.781 124.922 120.200 -0.097 0.000 2.242 51 E HA 0.244 4.691 4.350 -0.010 -0.104 0.275 51 E C -0.768 175.857 176.600 0.041 0.000 1.002 51 E CA -0.768 55.621 56.400 -0.019 0.000 0.841 51 E CB 2.058 31.749 29.700 -0.014 0.000 1.109 51 E HN 0.238 8.550 8.360 -0.080 0.000 0.394 52 I N 2.349 122.969 120.570 0.082 0.000 2.512 52 I HA 0.200 4.429 4.170 0.100 0.000 0.287 52 I C -1.685 174.474 176.117 0.069 0.000 1.069 52 I CA -0.999 60.369 61.300 0.113 0.000 1.056 52 I CB 3.673 41.802 38.000 0.216 0.000 1.229 52 I HN 0.789 9.043 8.210 0.075 0.000 0.429 53 L N 8.069 129.322 121.223 0.050 0.000 2.312 53 L HA 0.106 4.456 4.340 0.016 0.000 0.287 53 L C -0.733 176.142 176.870 0.008 0.000 1.091 53 L CA -0.438 54.415 54.840 0.022 0.000 0.846 53 L CB 0.206 42.274 42.059 0.014 0.000 1.219 53 L HN 0.200 8.465 8.230 0.058 0.000 0.439 54 L N 6.627 127.842 121.223 -0.014 0.000 2.473 54 L HA 0.157 4.405 4.340 -0.153 0.000 0.268 54 L C 0.487 177.357 176.870 -0.001 0.000 1.215 54 L CA -1.274 53.529 54.840 -0.062 0.000 0.823 54 L CB -1.185 40.846 42.059 -0.046 0.000 1.099 54 L HN 0.113 8.345 8.230 0.004 0.000 0.483 55 P HA -0.029 4.393 4.420 0.003 0.000 0.226 55 P C -0.509 176.806 177.300 0.024 0.000 1.153 55 P CA 0.271 63.380 63.100 0.015 0.000 0.777 55 P CB 0.501 32.214 31.700 0.021 0.000 0.794 56 G N -0.604 108.255 108.800 0.098 0.000 2.636 56 G HA2 -0.220 3.841 3.960 0.169 0.000 0.261 56 G HA3 -0.220 3.676 3.960 -0.106 0.000 0.261 56 G C -0.830 174.111 174.900 0.069 0.000 1.018 56 G CA -0.215 44.916 45.100 0.051 0.000 1.308 56 G HN -0.438 7.899 8.290 0.162 0.050 0.514 57 G N -0.807 108.129 108.800 0.226 0.000 3.298 57 G HA2 -0.047 4.001 3.960 0.147 0.000 0.226 57 G HA3 -0.047 3.957 3.960 0.073 0.000 0.226 57 G C -1.698 173.282 174.900 0.133 0.000 1.138 57 G CA -0.056 45.132 45.100 0.147 0.000 1.136 57 G HN -0.068 8.489 8.290 0.445 0.000 0.618 58 I N -4.245 116.448 120.570 0.205 0.000 3.264 58 I HA 0.490 4.630 4.170 -0.050 0.000 0.315 58 I C -2.394 173.558 176.117 -0.275 0.000 1.154 58 I CA -3.048 58.250 61.300 -0.002 0.000 0.962 58 I CB 3.236 41.237 38.000 0.001 0.000 1.265 58 I HN -1.024 7.438 8.210 0.420 0.000 0.463 59 T N -6.221 107.916 114.554 -0.696 0.000 2.955 59 T HA 0.101 3.285 4.350 -1.944 0.000 0.251 59 T C -0.954 172.561 174.700 -1.975 0.000 1.002 59 T CA 0.203 61.449 62.100 -1.423 0.000 0.970 59 T CB 1.233 69.664 68.868 -0.728 0.000 1.091 59 T HN -0.021 7.939 8.240 -0.467 0.000 0.495 60 S N 1.629 116.727 115.700 -1.003 0.000 2.546 60 S HA 0.795 5.230 4.470 -0.382 -0.195 0.274 60 S C -1.237 173.367 174.600 0.007 0.000 1.121 60 S CA -1.127 56.813 58.200 -0.432 0.000 0.887 60 S CB 2.928 65.976 63.200 -0.254 0.000 1.094 60 S HN -0.683 7.241 8.310 -0.644 0.000 0.474 61 H N 2.359 121.480 119.070 0.084 0.000 2.637 61 H HA 0.210 4.784 4.556 0.029 0.000 0.363 61 H C -1.799 173.516 175.328 -0.023 0.000 1.131 61 H CA -0.706 55.380 56.048 0.063 0.000 1.183 61 H CB 3.389 33.233 29.762 0.136 0.000 1.637 61 H HN -0.289 8.180 8.280 0.316 0.000 0.531 62 Q N 6.191 125.804 119.800 -0.311 0.000 2.390 62 Q HA 0.102 4.307 4.340 -0.225 0.000 0.249 62 Q C -0.914 174.816 176.000 -0.451 0.000 0.996 62 Q CA -0.719 54.898 55.803 -0.309 0.000 0.899 62 Q CB -0.302 28.314 28.738 -0.204 0.000 1.216 62 Q HN 0.260 8.330 8.270 -0.333 0.000 0.465 63 L N 7.620 128.616 121.223 -0.378 0.000 2.395 63 L HA 0.138 4.216 4.340 -0.438 0.000 0.269 63 L C -0.987 175.674 176.870 -0.349 0.000 1.133 63 L CA -0.052 54.536 54.840 -0.419 0.000 0.812 63 L CB 0.746 42.501 42.059 -0.507 0.000 1.125 63 L HN -0.279 7.762 8.230 -0.314 0.000 0.452 64 L N -0.484 120.543 121.223 -0.327 0.000 2.327 64 L HA 0.202 4.407 4.340 -0.225 0.000 0.258 64 L C 0.701 177.425 176.870 -0.244 0.000 1.024 64 L CA -1.003 53.696 54.840 -0.235 0.000 0.825 64 L CB 3.163 45.133 42.059 -0.148 0.000 1.386 64 L HN -0.089 7.939 8.230 -0.338 0.000 0.417 65 G N 0.077 108.762 108.800 -0.192 0.000 2.368 65 G HA2 -0.316 3.558 3.960 -0.143 0.000 0.290 65 G HA3 -0.316 3.565 3.960 -0.132 0.000 0.290 65 G C -1.068 173.612 174.900 -0.367 0.000 1.098 65 G CA 0.285 45.269 45.100 -0.194 0.000 1.073 65 G HN 0.352 8.548 8.290 -0.157 0.000 0.511 66 L N -2.749 118.250 121.223 -0.373 0.000 2.347 66 L HA 0.282 4.229 4.340 -0.654 0.000 0.268 66 L C -0.572 176.125 176.870 -0.288 0.000 1.019 66 L CA -1.201 53.361 54.840 -0.463 0.000 0.806 66 L CB 1.660 43.490 42.059 -0.382 0.000 1.339 66 L HN -0.723 7.356 8.230 -0.252 0.000 0.463 67 F N -1.611 118.471 119.950 0.219 0.000 2.522 67 F HA 0.463 5.054 4.527 0.107 0.000 0.324 67 F C -2.134 173.742 175.800 0.128 0.000 1.077 67 F CA -3.915 54.185 58.000 0.167 0.000 0.944 67 F CB 1.261 40.362 39.000 0.168 0.000 1.175 67 F HN 0.112 8.586 8.300 0.289 0.000 0.468 68 P HA 0.076 4.579 4.420 0.138 0.000 0.270 68 P C 0.000 177.374 177.300 0.123 0.000 1.242 68 P CA 0.315 63.510 63.100 0.158 0.000 0.768 68 P CB -0.075 31.690 31.700 0.109 0.000 0.820 69 S N 3.195 118.958 115.700 0.104 0.000 3.748 69 S HA -0.384 4.332 4.470 0.060 -0.210 0.329 69 S C -1.363 173.267 174.600 0.051 0.000 1.104 69 S CA 1.320 59.558 58.200 0.064 0.000 0.954 69 S CB -0.931 62.291 63.200 0.036 0.000 0.910 69 S HN 0.562 8.939 8.310 0.111 0.000 0.494 70 T N 2.977 117.590 114.554 0.097 0.000 2.786 70 T HA 0.129 4.449 4.350 -0.051 0.000 0.283 70 T C -1.197 173.437 174.700 -0.110 0.000 0.992 70 T CA -0.478 61.631 62.100 0.014 0.000 0.954 70 T CB 1.597 70.558 68.868 0.156 0.000 0.934 70 T HN -0.253 8.085 8.240 0.163 0.000 0.440 71 S N 6.579 122.139 115.700 -0.233 0.000 2.549 71 S HA 0.072 4.555 4.470 -0.252 -0.164 0.279 71 S C -1.039 173.246 174.600 -0.526 0.000 1.321 71 S CA 0.192 58.217 58.200 -0.292 0.000 1.054 71 S CB 0.745 63.829 63.200 -0.194 0.000 0.899 71 S HN 0.512 8.705 8.310 -0.196 0.000 0.497 72 Y N 3.535 123.503 120.300 -0.555 0.000 2.536 72 Y HA 0.215 4.661 4.550 -0.173 0.000 0.347 72 Y C -1.572 174.198 175.900 -0.217 0.000 1.000 72 Y CA -0.716 57.129 58.100 -0.424 0.000 1.051 72 Y CB 4.690 42.809 38.460 -0.569 0.000 1.259 72 Y HN 0.316 8.208 8.280 -0.646 0.000 0.468 73 N N 1.207 120.101 118.700 0.323 0.000 2.569 73 N HA 0.536 5.654 4.740 0.323 -0.184 0.254 73 N C -1.302 174.465 175.510 0.429 0.000 1.004 73 N CA -0.718 52.556 53.050 0.372 0.000 0.904 73 N CB 2.826 41.546 38.487 0.388 0.000 1.165 73 N HN -0.256 8.389 8.380 0.441 0.000 0.513 74 A N 5.109 128.188 122.820 0.432 0.000 2.264 74 A HA 0.462 5.134 4.320 0.357 -0.139 0.304 74 A C -2.069 175.608 177.584 0.154 0.000 1.100 74 A CA -1.489 50.738 52.037 0.317 0.000 0.839 74 A CB 2.618 21.782 19.000 0.273 0.000 1.121 74 A HN -0.112 8.336 8.150 0.497 0.000 0.496 75 R N -0.614 119.933 120.500 0.078 0.000 2.548 75 R HA 0.469 5.023 4.340 -0.001 -0.215 0.280 75 R C -2.350 173.903 176.300 -0.079 0.000 1.061 75 R CA -0.775 55.326 56.100 0.001 0.000 0.915 75 R CB 3.970 34.272 30.300 0.003 0.000 1.210 75 R HN -0.036 8.292 8.270 0.098 0.000 0.442 76 L N 5.286 126.420 121.223 -0.148 0.000 2.277 76 L HA 0.293 4.442 4.340 -0.318 0.000 0.284 76 L C -2.763 174.047 176.870 -0.099 0.000 1.028 76 L CA -0.675 53.997 54.840 -0.281 0.000 0.835 76 L CB 2.289 43.999 42.059 -0.583 0.000 1.215 76 L HN 0.063 8.226 8.230 -0.111 0.000 0.425 77 Q N 5.855 125.650 119.800 -0.009 0.000 2.325 77 Q HA 0.320 4.751 4.340 0.152 0.000 0.270 77 Q C -2.241 173.850 176.000 0.153 0.000 1.020 77 Q CA -1.695 54.170 55.803 0.103 0.000 0.785 77 Q CB 4.239 33.016 28.738 0.065 0.000 1.259 77 Q HN -0.472 7.774 8.270 -0.041 0.000 0.452 78 A N 6.318 129.258 122.820 0.200 0.000 2.306 78 A HA 0.659 4.975 4.320 -0.290 -0.170 0.314 78 A C -1.100 176.284 177.584 -0.333 0.000 1.164 78 A CA -1.853 50.008 52.037 -0.294 0.000 0.822 78 A CB 2.142 20.565 19.000 -0.962 0.000 1.130 78 A HN 0.549 8.952 8.150 0.422 0.000 0.496 79 M N 1.704 121.017 119.600 -0.479 0.000 2.120 79 M HA 0.046 4.503 4.480 -0.039 0.000 0.354 79 M C -1.012 175.052 176.300 -0.393 0.000 1.287 79 M CA 0.816 55.959 55.300 -0.261 0.000 1.103 79 M CB 0.531 33.010 32.600 -0.201 0.000 1.623 79 M HN -0.284 7.562 8.290 -0.561 0.106 0.471 80 W N 2.798 124.066 121.300 -0.053 0.000 2.799 80 W HA 0.323 4.949 4.660 -0.055 0.000 0.349 80 W C -0.156 176.343 176.519 -0.033 0.000 1.100 80 W CA -1.311 56.007 57.345 -0.045 0.000 1.174 80 W CB 3.559 32.997 29.460 -0.036 0.000 1.427 80 W HN 0.628 8.969 8.180 0.269 0.000 0.547 81 G N 0.588 109.513 108.800 0.209 0.000 2.147 81 G HA2 -0.396 3.603 3.960 0.064 0.000 0.269 81 G HA3 -0.396 3.626 3.960 0.103 0.000 0.269 81 G C -0.484 174.474 174.900 0.098 0.000 0.912 81 G CA 0.978 46.144 45.100 0.111 0.000 1.057 81 G HN 0.135 8.578 8.290 0.254 0.000 0.364 82 Q N 0.781 120.620 119.800 0.064 0.000 2.385 82 Q HA -0.390 3.975 4.340 0.041 0.000 0.311 82 Q C -0.982 175.056 176.000 0.063 0.000 1.259 82 Q CA 1.267 57.100 55.803 0.050 0.000 0.921 82 Q CB -0.933 27.825 28.738 0.033 0.000 1.209 82 Q HN 0.584 8.883 8.270 0.049 0.000 0.473 83 S N -2.249 113.512 115.700 0.102 0.000 2.547 83 S HA 0.238 4.749 4.470 0.067 0.000 0.270 83 S C -2.235 172.470 174.600 0.174 0.000 1.150 83 S CA -0.312 57.954 58.200 0.109 0.000 0.850 83 S CB 2.883 66.136 63.200 0.089 0.000 1.118 83 S HN 0.084 8.384 8.310 0.121 0.083 0.461 84 L N 2.699 124.002 121.223 0.133 0.000 2.488 84 L HA 0.319 4.831 4.340 0.285 0.000 0.250 84 L C -0.856 176.096 176.870 0.137 0.000 1.280 84 L CA -1.085 53.860 54.840 0.176 0.000 0.929 84 L CB 0.262 42.383 42.059 0.103 0.000 1.200 84 L HN 0.341 8.618 8.230 0.078 0.000 0.495 85 L N 0.846 122.146 121.223 0.129 0.000 2.586 85 L HA -0.146 4.116 4.340 -0.130 0.000 0.307 85 L C -1.054 175.832 176.870 0.027 0.000 1.274 85 L CA -0.556 54.243 54.840 -0.069 0.000 0.857 85 L CB -0.624 41.175 42.059 -0.432 0.000 1.099 85 L HN -0.188 8.198 8.230 0.260 0.000 0.525 86 P HA 0.254 4.682 4.420 0.014 0.000 0.269 86 P C -2.308 175.006 177.300 0.024 0.000 1.252 86 P CA -1.625 61.477 63.100 0.003 0.000 0.780 86 P CB -0.863 30.826 31.700 -0.018 0.000 0.829 87 P HA 0.169 4.725 4.420 0.050 -0.106 0.275 87 P C -1.445 175.860 177.300 0.009 0.000 1.270 87 P CA -0.972 62.146 63.100 0.031 0.000 0.791 87 P CB 1.429 33.142 31.700 0.022 0.000 1.089 88 V N -3.293 116.616 119.914 -0.009 0.000 2.444 88 V HA 0.365 4.492 4.120 0.012 0.000 0.294 88 V C -0.672 175.427 176.094 0.008 0.000 1.022 88 V CA -1.276 61.025 62.300 0.001 0.000 0.850 88 V CB 1.710 33.534 31.823 0.003 0.000 0.992 88 V HN -0.380 7.789 8.190 -0.035 0.000 0.426 89 S N 6.887 122.604 115.700 0.029 0.000 2.480 89 S HA 0.672 5.395 4.470 0.058 -0.218 0.286 89 S C -0.205 174.444 174.600 0.081 0.000 1.180 89 S CA -1.074 57.158 58.200 0.054 0.000 1.075 89 S CB 1.195 64.422 63.200 0.045 0.000 0.996 89 S HN 0.346 8.673 8.310 0.027 0.000 0.487 90 T N 4.801 119.431 114.554 0.126 0.000 2.912 90 T HA 0.270 4.695 4.350 0.125 0.000 0.299 90 T C -1.543 173.308 174.700 0.251 0.000 1.052 90 T CA -1.213 60.982 62.100 0.157 0.000 0.996 90 T CB 1.535 70.486 68.868 0.138 0.000 1.070 90 T HN 0.106 8.433 8.240 0.144 0.000 0.465 91 S N 5.467 121.300 115.700 0.222 0.000 2.475 91 S HA 0.857 5.658 4.470 0.234 -0.191 0.298 91 S C -0.788 173.992 174.600 0.300 0.000 1.119 91 S CA -1.834 56.497 58.200 0.218 0.000 1.085 91 S CB 1.381 64.646 63.200 0.109 0.000 1.028 91 S HN 0.069 8.481 8.310 0.169 0.000 0.489 92 F N 0.697 120.709 119.950 0.104 0.000 2.596 92 F HA 0.412 4.981 4.527 0.070 0.000 0.311 92 F C -2.132 173.735 175.800 0.113 0.000 1.116 92 F CA -0.905 57.150 58.000 0.091 0.000 0.957 92 F CB 2.060 41.106 39.000 0.077 0.000 1.250 92 F HN 0.158 8.408 8.300 -0.083 0.000 0.444 93 T N 4.174 118.788 114.554 0.099 0.000 2.824 93 T HA 0.226 4.532 4.350 -0.073 0.000 0.280 93 T C -0.239 174.540 174.700 0.132 0.000 0.995 93 T CA -0.592 61.527 62.100 0.032 0.000 1.009 93 T CB 1.742 70.628 68.868 0.030 0.000 0.955 93 T HN 0.110 8.462 8.240 0.185 0.000 0.452 94 T N 2.761 117.388 114.554 0.123 0.000 2.849 94 T HA 0.221 4.679 4.350 0.180 0.000 0.284 94 T C 0.185 174.945 174.700 0.100 0.000 1.004 94 T CA -1.052 61.136 62.100 0.146 0.000 1.021 94 T CB 1.535 70.498 68.868 0.157 0.000 1.013 94 T HN -0.208 8.086 8.240 0.089 0.000 0.527 95 G N -0.110 108.740 108.800 0.085 0.000 2.468 95 G HA2 -0.059 3.935 3.960 0.057 0.000 0.264 95 G HA3 -0.059 3.933 3.960 0.053 0.000 0.264 95 G C -1.969 172.965 174.900 0.057 0.000 1.460 95 G CA -0.792 44.344 45.100 0.061 0.000 1.060 95 G HN 0.392 8.687 8.290 0.088 0.048 0.543 96 G N -3.099 105.727 108.800 0.044 0.000 2.566 96 G HA2 0.288 4.277 3.960 0.048 0.000 0.311 96 G HA3 0.288 4.268 3.960 0.033 0.000 0.311 96 G C -0.743 174.177 174.900 0.035 0.000 1.322 96 G CA -1.446 43.678 45.100 0.040 0.000 0.969 96 G HN -0.199 8.113 8.290 0.038 0.000 0.490 97 L N 2.080 123.326 121.223 0.037 0.000 2.694 97 L HA -0.209 4.150 4.340 0.031 0.000 0.287 97 L C -0.226 176.658 176.870 0.023 0.000 1.249 97 L CA 0.670 55.529 54.840 0.031 0.000 1.177 97 L CB -0.879 41.201 42.059 0.035 0.000 1.435 97 L HN 0.457 8.712 8.230 0.043 0.000 0.440 98 R N 5.111 125.623 120.500 0.020 0.000 2.539 98 R HA 0.237 4.586 4.340 0.014 0.000 0.295 98 R C -1.382 174.926 176.300 0.013 0.000 1.138 98 R CA -0.323 55.786 56.100 0.015 0.000 0.936 98 R CB 1.608 31.917 30.300 0.015 0.000 1.182 98 R HN -0.192 8.075 8.270 0.021 0.017 0.459 99 I N 4.351 124.928 120.570 0.011 0.000 2.404 99 I HA 0.215 4.390 4.170 0.008 0.000 0.293 99 I C 0.253 176.374 176.117 0.007 0.000 0.992 99 I CA -0.114 61.191 61.300 0.008 0.000 1.149 99 I CB 1.634 39.639 38.000 0.008 0.000 1.315 99 I HN 0.214 8.431 8.210 0.011 0.000 0.446 100 S N 6.746 122.450 115.700 0.006 0.000 2.655 100 S HA 0.077 4.550 4.470 0.005 0.000 0.231 100 S C 0.171 174.774 174.600 0.004 0.000 1.044 100 S CA -0.015 58.188 58.200 0.005 0.000 0.910 100 S CB 1.011 64.214 63.200 0.005 0.000 0.833 100 S HN 0.638 8.952 8.310 0.006 0.000 0.581 101 G N 2.676 111.478 108.800 0.003 0.000 3.764 101 G HA2 0.432 4.393 3.960 0.002 0.000 0.333 101 G HA3 0.432 4.393 3.960 0.002 0.000 0.333 101 G C -1.628 173.273 174.900 0.002 0.000 1.551 101 G CA -0.941 44.161 45.100 0.002 0.000 0.995 101 G HN -0.123 8.169 8.290 0.004 0.000 0.485 102 P HA -0.035 4.385 4.420 0.001 0.000 0.217 102 P C 0.167 177.466 177.300 -0.000 0.000 1.151 102 P CA 0.249 63.349 63.100 0.001 0.000 0.828 102 P CB 0.676 32.377 31.700 0.001 0.000 0.788 103 S N -0.267 115.433 115.700 -0.000 0.000 3.940 103 S HA 0.077 4.546 4.470 -0.001 0.000 0.210 103 S C -0.323 174.277 174.600 -0.001 0.000 1.419 103 S CA -1.187 57.013 58.200 -0.001 0.000 0.912 103 S CB -0.892 62.308 63.200 -0.000 0.000 1.489 103 S HN -0.251 8.059 8.310 0.001 0.000 0.469 104 S N 5.723 121.422 115.700 -0.001 0.000 2.671 104 S HA -0.254 4.216 4.470 -0.001 0.000 0.331 104 S C 0.641 175.240 174.600 -0.001 0.000 1.182 104 S CA 0.840 59.039 58.200 -0.001 0.000 1.276 104 S CB -0.590 62.609 63.200 -0.002 0.000 1.360 104 S HN -0.040 8.229 8.310 -0.002 0.041 0.563 105 G N 0.000 108.799 108.800 -0.001 0.000 5.446 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 105 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 105 G HN 0.000 8.290 8.290 -0.001 0.000 0.925