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 1v85_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEHG LLVHKAVDKW TTEEVVLWLE QLGPWASLYR DRFLSERVNG DATA SEQUENCE RLLLTLTEEE FSRAPYTIEN SSHRRVILTE LERVRSGPSS G 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 1.090 116.779 115.700 -0.017 0.000 2.699 2 S HA 0.033 4.492 4.470 -0.018 0.000 0.251 2 S C -0.544 174.040 174.600 -0.026 0.000 1.179 2 S CA -0.059 58.129 58.200 -0.019 0.000 1.200 2 S CB -0.523 62.667 63.200 -0.016 0.000 0.848 2 S HN 0.038 8.339 8.310 -0.016 0.000 0.472 3 S N 3.978 119.658 115.700 -0.033 0.000 2.399 3 S HA 0.041 4.484 4.470 -0.046 0.000 0.301 3 S C 0.255 174.826 174.600 -0.048 0.000 1.093 3 S CA -0.256 57.916 58.200 -0.047 0.000 1.077 3 S CB 0.334 63.495 63.200 -0.065 0.000 0.980 3 S HN -0.738 7.449 8.310 -0.030 0.105 0.494 4 G N 4.859 113.633 108.800 -0.043 0.000 2.549 4 G HA2 -0.385 3.555 3.960 -0.033 0.000 0.338 4 G HA3 -0.385 3.547 3.960 -0.046 0.000 0.338 4 G C -0.839 174.042 174.900 -0.033 0.000 1.342 4 G CA -0.324 44.752 45.100 -0.039 0.000 0.935 4 G HN 0.059 8.324 8.290 -0.041 0.000 0.534 5 S N -1.738 113.944 115.700 -0.031 0.000 2.598 5 S HA -0.097 4.362 4.470 -0.018 0.000 0.256 5 S C 0.175 174.759 174.600 -0.027 0.000 1.350 5 S CA -0.225 57.961 58.200 -0.023 0.000 0.984 5 S CB 0.686 63.875 63.200 -0.019 0.000 0.930 5 S HN -0.167 8.123 8.310 -0.033 0.000 0.577 6 S N 1.897 117.584 115.700 -0.020 0.000 2.457 6 S HA -0.128 4.329 4.470 -0.022 0.000 0.294 6 S C -0.169 174.413 174.600 -0.030 0.000 1.201 6 S CA 1.569 59.756 58.200 -0.021 0.000 1.112 6 S CB -0.948 62.244 63.200 -0.013 0.000 1.018 6 S HN 0.195 8.496 8.310 -0.015 0.000 0.511 7 G N 4.304 113.083 108.800 -0.035 0.000 2.498 7 G HA2 0.049 3.980 3.960 -0.048 0.000 0.301 7 G HA3 0.049 3.977 3.960 -0.053 0.000 0.301 7 G C -2.646 172.232 174.900 -0.037 0.000 1.577 7 G CA 0.562 45.635 45.100 -0.045 0.000 0.868 7 G HN -0.161 8.109 8.290 -0.033 0.000 0.599 8 E N 1.844 122.034 120.200 -0.017 0.000 2.293 8 E HA 0.364 4.725 4.350 0.018 0.000 0.270 8 E C -1.268 175.400 176.600 0.113 0.000 0.879 8 E CA -1.623 54.804 56.400 0.044 0.000 0.756 8 E CB 3.125 32.861 29.700 0.061 0.000 1.208 8 E HN 0.214 8.555 8.360 -0.032 0.000 0.428 9 H N 2.170 121.222 119.070 -0.029 0.000 3.014 9 H HA 0.011 4.548 4.556 -0.032 0.000 0.266 9 H C -0.802 174.531 175.328 0.009 0.000 1.455 9 H CA -0.610 55.426 56.048 -0.021 0.000 1.402 9 H CB -1.165 28.582 29.762 -0.025 0.000 1.626 9 H HN 0.476 8.964 8.280 0.346 0.000 0.520 10 G N 5.427 114.260 108.800 0.056 0.000 4.040 10 G HA2 -0.182 3.770 3.960 -0.014 0.000 0.192 10 G HA3 -0.182 3.787 3.960 0.014 0.000 0.192 10 G C -0.293 174.689 174.900 0.137 0.000 0.963 10 G CA 0.764 45.884 45.100 0.033 0.000 0.886 10 G HN -0.081 8.252 8.290 0.071 0.000 0.333 11 L N 0.502 121.809 121.223 0.139 0.000 2.551 11 L HA 0.081 4.663 4.340 0.403 0.000 0.228 11 L C 0.890 177.842 176.870 0.136 0.000 1.153 11 L CA 1.318 56.274 54.840 0.193 0.000 0.851 11 L CB -1.446 40.664 42.059 0.085 0.000 0.959 11 L HN -0.349 7.937 8.230 0.093 0.000 0.451 12 L N -0.829 120.418 121.223 0.042 0.000 1.978 12 L HA -0.456 3.709 4.340 -0.293 0.000 0.218 12 L C 2.247 179.287 176.870 0.283 0.000 1.075 12 L CA 3.731 58.558 54.840 -0.020 0.000 0.767 12 L CB -1.293 40.751 42.059 -0.026 0.000 0.890 12 L HN -0.188 7.983 8.230 0.037 0.081 0.434 13 V N -7.280 112.744 119.914 0.184 0.000 2.295 13 V HA -0.427 3.804 4.120 0.185 0.000 0.246 13 V C 1.358 177.492 176.094 0.066 0.000 1.049 13 V CA 2.930 65.293 62.300 0.106 0.000 1.024 13 V CB -0.336 31.457 31.823 -0.050 0.000 0.648 13 V HN -0.725 7.534 8.190 0.115 0.000 0.447 14 H N -1.932 117.201 119.070 0.105 0.000 2.426 14 H HA -0.289 4.303 4.556 0.059 0.000 0.298 14 H C 0.413 175.800 175.328 0.099 0.000 1.107 14 H CA 2.533 58.627 56.048 0.077 0.000 1.298 14 H CB -0.127 29.666 29.762 0.051 0.000 1.377 14 H HN -0.289 7.978 8.280 -0.021 0.000 0.519 15 K N -0.604 119.962 120.400 0.276 0.000 2.240 15 K HA 0.127 4.567 4.320 0.201 0.000 0.271 15 K C -1.462 175.347 176.600 0.347 0.000 1.018 15 K CA -1.554 54.901 56.287 0.280 0.000 0.874 15 K CB 1.256 33.916 32.500 0.267 0.000 1.098 15 K HN -0.295 7.997 8.250 0.290 0.132 0.458 16 A N 7.301 130.212 122.820 0.151 0.000 2.587 16 A HA -0.153 4.120 4.320 -0.077 0.000 0.235 16 A C 0.716 178.141 177.584 -0.265 0.000 1.044 16 A CA 0.744 52.762 52.037 -0.030 0.000 0.754 16 A CB 0.289 19.262 19.000 -0.046 0.000 0.968 16 A HN 0.731 8.956 8.150 0.125 0.000 0.509 17 V N 2.995 122.461 119.914 -0.747 0.000 2.759 17 V HA -0.420 1.421 4.120 -3.798 0.000 0.256 17 V C 0.369 175.914 176.094 -0.915 0.000 1.080 17 V CA 3.346 64.606 62.300 -1.735 0.000 1.101 17 V CB -0.138 30.752 31.823 -1.554 0.000 0.698 17 V HN 0.637 8.503 8.190 -0.540 0.000 0.477 18 D N -3.934 116.195 120.400 -0.452 0.000 2.363 18 D HA -0.105 4.473 4.640 -0.235 -0.080 0.226 18 D C 0.862 177.102 176.300 -0.100 0.000 1.020 18 D CA 1.592 55.453 54.000 -0.231 0.000 0.892 18 D CB -1.031 39.671 40.800 -0.162 0.000 0.900 18 D HN 0.364 8.459 8.370 -0.398 0.036 0.531 19 K N -2.519 117.853 120.400 -0.045 0.000 2.402 19 K HA 0.247 4.605 4.320 0.064 0.000 0.204 19 K C -0.620 176.138 176.600 0.263 0.000 1.056 19 K CA -1.396 54.952 56.287 0.102 0.000 1.069 19 K CB 0.540 33.109 32.500 0.115 0.000 0.888 19 K HN -0.513 7.442 8.250 -0.148 0.206 0.546 20 W N -0.586 120.704 121.300 -0.017 0.000 2.042 20 W HA -0.124 4.542 4.660 0.009 0.000 0.358 20 W C 0.517 177.050 176.519 0.024 0.000 1.325 20 W CA -0.430 56.916 57.345 0.002 0.000 1.311 20 W CB -0.246 29.205 29.460 -0.014 0.000 1.210 20 W HN -0.704 7.452 8.180 0.161 0.120 0.620 21 T N -5.060 109.652 114.554 0.262 0.000 2.930 21 T HA 0.321 4.768 4.350 0.161 0.000 0.290 21 T C 1.243 176.054 174.700 0.185 0.000 1.052 21 T CA -2.185 60.018 62.100 0.172 0.000 1.017 21 T CB 3.119 72.051 68.868 0.107 0.000 1.137 21 T HN -0.178 8.197 8.240 0.225 0.000 0.511 22 T N 2.941 117.590 114.554 0.159 0.000 2.836 22 T HA -0.451 4.198 4.350 0.219 -0.168 0.268 22 T C 1.862 176.669 174.700 0.177 0.000 1.080 22 T CA 4.567 66.775 62.100 0.179 0.000 1.128 22 T CB -0.126 68.828 68.868 0.143 0.000 0.839 22 T HN 0.434 8.754 8.240 0.132 0.000 0.507 23 E N 0.423 120.699 120.200 0.127 0.000 2.024 23 E HA -0.153 4.253 4.350 0.094 0.000 0.190 23 E C 1.976 178.622 176.600 0.077 0.000 0.974 23 E CA 2.942 59.395 56.400 0.088 0.000 0.810 23 E CB -0.046 29.682 29.700 0.046 0.000 0.775 23 E HN 0.015 8.383 8.360 0.113 0.060 0.453 24 E N -0.048 120.173 120.200 0.035 0.000 2.085 24 E HA -0.308 3.969 4.350 -0.121 0.000 0.194 24 E C 2.699 179.348 176.600 0.082 0.000 0.994 24 E CA 2.467 58.818 56.400 -0.082 0.000 0.801 24 E CB -0.659 28.858 29.700 -0.306 0.000 0.743 24 E HN -0.768 7.616 8.360 0.040 0.000 0.453 25 V N -0.883 119.219 119.914 0.313 0.000 2.282 25 V HA -0.382 4.221 4.120 0.805 0.000 0.249 25 V C 2.354 178.755 176.094 0.512 0.000 1.057 25 V CA 4.001 66.637 62.300 0.560 0.000 1.032 25 V CB -1.039 31.096 31.823 0.520 0.000 0.645 25 V HN 0.573 8.920 8.190 0.278 0.010 0.447 26 V N -1.681 118.417 119.914 0.308 0.000 2.591 26 V HA -0.516 3.623 4.120 0.031 0.000 0.249 26 V C 2.076 178.195 176.094 0.042 0.000 1.053 26 V CA 3.437 65.813 62.300 0.127 0.000 1.068 26 V CB -0.348 31.536 31.823 0.102 0.000 0.689 26 V HN -0.838 7.517 8.190 0.274 0.000 0.462 27 L N -1.408 119.852 121.223 0.062 0.000 2.017 27 L HA -0.308 4.007 4.340 -0.042 0.000 0.208 27 L C 1.505 178.380 176.870 0.007 0.000 1.073 27 L CA 2.997 57.834 54.840 -0.004 0.000 0.745 27 L CB -0.106 41.934 42.059 -0.032 0.000 0.894 27 L HN -0.160 8.038 8.230 0.091 0.087 0.432 28 W N -2.176 119.060 121.300 -0.106 0.000 2.363 28 W HA -0.286 4.318 4.660 -0.092 0.000 0.296 28 W C 2.035 178.541 176.519 -0.021 0.000 1.212 28 W CA 2.803 60.116 57.345 -0.054 0.000 1.260 28 W CB 0.399 29.888 29.460 0.048 0.000 1.131 28 W HN -0.027 8.294 8.180 0.235 0.000 0.530 29 L N -0.695 120.382 121.223 -0.243 0.000 2.313 29 L HA -0.207 3.386 4.340 -1.244 0.000 0.214 29 L C 1.150 177.681 176.870 -0.565 0.000 1.119 29 L CA 2.482 56.931 54.840 -0.651 0.000 0.809 29 L CB 0.084 41.929 42.059 -0.357 0.000 0.933 29 L HN -0.761 7.584 8.230 0.207 0.010 0.449 30 E N -4.112 115.867 120.200 -0.368 0.000 2.512 30 E HA -0.145 3.963 4.350 -0.403 0.000 0.195 30 E C 0.290 176.675 176.600 -0.358 0.000 1.083 30 E CA 1.054 57.249 56.400 -0.341 0.000 0.873 30 E CB -0.419 29.160 29.700 -0.202 0.000 0.897 30 E HN -0.344 7.725 8.360 -0.242 0.146 0.514 31 Q N -3.153 116.403 119.800 -0.407 0.000 2.402 31 Q HA -0.036 4.146 4.340 -0.263 0.000 0.231 31 Q C 1.743 177.503 176.000 -0.400 0.000 0.888 31 Q CA 0.679 56.284 55.803 -0.330 0.000 0.938 31 Q CB 1.135 29.735 28.738 -0.231 0.000 1.086 31 Q HN -0.667 7.106 8.270 -0.487 0.205 0.543 32 L N -3.016 117.869 121.223 -0.563 0.000 2.191 32 L HA -0.262 3.875 4.340 -0.339 0.000 0.212 32 L C 0.501 177.044 176.870 -0.546 0.000 1.103 32 L CA 1.236 55.778 54.840 -0.497 0.000 0.769 32 L CB 0.059 41.804 42.059 -0.523 0.000 0.908 32 L HN -0.816 7.008 8.230 -0.676 0.000 0.438 33 G N -5.958 102.311 108.800 -0.884 0.000 2.387 33 G HA2 0.158 3.797 3.960 -0.534 0.000 0.294 33 G HA3 0.158 3.294 3.960 -1.373 0.000 0.294 33 G C -2.399 171.913 174.900 -0.981 0.000 1.509 33 G CA -0.117 44.393 45.100 -0.984 0.000 0.806 33 G HN -0.997 6.730 8.290 -0.887 0.031 0.546 34 P HA 0.051 4.302 4.420 -0.281 0.000 0.223 34 P C 0.777 177.955 177.300 -0.203 0.000 1.151 34 P CA 1.261 64.174 63.100 -0.311 0.000 0.787 34 P CB 0.400 32.018 31.700 -0.136 0.000 0.788 35 W N -3.873 117.445 121.300 0.029 0.000 2.699 35 W HA 0.034 4.730 4.660 0.059 0.000 0.249 35 W C 0.624 177.249 176.519 0.176 0.000 1.280 35 W CA -0.414 56.989 57.345 0.097 0.000 1.345 35 W CB -1.814 27.738 29.460 0.152 0.000 1.128 35 W HN -0.014 7.681 8.180 -0.735 0.044 0.642 36 A N 2.701 125.452 122.820 -0.116 0.000 2.024 36 A HA -0.385 4.250 4.320 0.526 0.000 0.220 36 A C 0.841 178.496 177.584 0.118 0.000 1.164 36 A CA 2.658 54.694 52.037 -0.002 0.000 0.643 36 A CB -0.881 17.804 19.000 -0.525 0.000 0.806 36 A HN -0.321 7.165 8.150 -0.822 0.171 0.451 37 S N -2.481 113.241 115.700 0.037 0.000 2.507 37 S HA -0.220 4.249 4.470 -0.001 0.000 0.235 37 S C 1.688 176.322 174.600 0.057 0.000 0.988 37 S CA 1.986 60.200 58.200 0.024 0.000 0.944 37 S CB -0.212 62.981 63.200 -0.011 0.000 0.762 37 S HN -0.676 7.589 8.310 -0.019 0.034 0.526 38 L N -0.195 121.087 121.223 0.099 0.000 2.492 38 L HA -0.178 4.110 4.340 -0.087 0.000 0.223 38 L C 0.471 177.175 176.870 -0.276 0.000 1.132 38 L CA 1.844 56.618 54.840 -0.109 0.000 0.850 38 L CB 0.127 42.060 42.059 -0.210 0.000 0.966 38 L HN 0.070 8.245 8.230 0.234 0.195 0.454 39 Y N -4.215 116.165 120.300 0.133 0.000 2.589 39 Y HA -0.003 4.691 4.550 0.240 0.000 0.271 39 Y C 2.022 178.045 175.900 0.206 0.000 1.107 39 Y CA 0.898 59.126 58.100 0.213 0.000 1.273 39 Y CB 1.212 39.854 38.460 0.303 0.000 1.266 39 Y HN -0.465 7.848 8.280 0.348 0.176 0.504 40 R N 1.013 121.594 120.500 0.135 0.000 2.140 40 R HA -0.547 3.672 4.340 -0.201 0.000 0.250 40 R C 1.465 177.910 176.300 0.243 0.000 1.150 40 R CA 4.059 60.182 56.100 0.039 0.000 0.966 40 R CB -1.104 29.192 30.300 -0.006 0.000 0.869 40 R HN 0.390 8.637 8.270 0.135 0.104 0.445 41 D N -0.236 120.283 120.400 0.198 0.000 2.133 41 D HA -0.267 4.466 4.640 0.155 0.000 0.195 41 D C 2.457 178.919 176.300 0.269 0.000 0.997 41 D CA 3.679 57.791 54.000 0.186 0.000 0.840 41 D CB -0.607 40.262 40.800 0.116 0.000 0.947 41 D HN 0.021 8.473 8.370 0.148 0.006 0.452 42 R N -2.406 118.328 120.500 0.390 0.000 2.189 42 R HA -0.221 4.298 4.340 0.299 0.000 0.218 42 R C 2.383 178.995 176.300 0.519 0.000 1.074 42 R CA 2.556 58.926 56.100 0.450 0.000 0.991 42 R CB -0.164 30.486 30.300 0.583 0.000 0.883 42 R HN 0.224 8.616 8.270 0.408 0.123 0.457 43 F N 0.304 120.423 119.950 0.282 0.000 2.187 43 F HA -0.173 4.525 4.527 0.284 0.000 0.295 43 F C 1.555 177.472 175.800 0.195 0.000 1.091 43 F CA 2.916 61.068 58.000 0.253 0.000 1.308 43 F CB -0.216 38.929 39.000 0.242 0.000 1.030 43 F HN -0.302 8.347 8.300 0.863 0.168 0.487 44 L N -1.570 119.868 121.223 0.358 0.000 2.023 44 L HA -0.301 4.169 4.340 0.217 0.000 0.205 44 L C 2.949 179.923 176.870 0.172 0.000 1.073 44 L CA 2.554 57.529 54.840 0.225 0.000 0.745 44 L CB -1.749 40.414 42.059 0.173 0.000 0.900 44 L HN 0.288 8.749 8.230 0.384 0.000 0.435 45 S N 0.164 115.963 115.700 0.166 0.000 2.374 45 S HA -0.270 4.258 4.470 0.097 0.000 0.227 45 S C 1.422 176.088 174.600 0.110 0.000 1.037 45 S CA 3.088 61.360 58.200 0.120 0.000 1.024 45 S CB 0.053 63.319 63.200 0.110 0.000 0.861 45 S HN -0.202 8.223 8.310 0.191 0.000 0.456 46 E N -1.653 118.631 120.200 0.141 0.000 2.445 46 E HA 0.014 4.411 4.350 0.078 0.000 0.189 46 E C -1.179 175.485 176.600 0.108 0.000 1.069 46 E CA -0.656 55.814 56.400 0.116 0.000 0.871 46 E CB -0.077 29.718 29.700 0.160 0.000 0.991 46 E HN -0.753 7.716 8.360 0.189 0.004 0.481 47 R N -5.083 115.489 120.500 0.119 0.000 3.591 47 R HA -0.442 4.027 4.340 0.127 -0.052 0.268 47 R C -0.538 175.825 176.300 0.105 0.000 1.102 47 R CA 0.682 56.848 56.100 0.110 0.000 0.732 47 R CB -3.239 27.108 30.300 0.080 0.000 1.117 47 R HN 0.154 8.259 8.270 0.130 0.243 0.472 48 V N -0.218 119.761 119.914 0.109 0.000 2.416 48 V HA -0.313 3.824 4.120 0.029 0.000 0.267 48 V C -0.190 175.972 176.094 0.112 0.000 1.007 48 V CA 1.592 63.921 62.300 0.049 0.000 1.102 48 V CB -1.846 29.900 31.823 -0.129 0.000 1.035 48 V HN 0.036 8.280 8.190 0.136 0.028 0.473 49 N N 6.638 125.391 118.700 0.089 0.000 2.405 49 N HA 0.080 4.925 4.740 0.175 0.000 0.269 49 N C 0.744 176.316 175.510 0.105 0.000 1.249 49 N CA -0.837 52.286 53.050 0.122 0.000 0.974 49 N CB 1.103 39.645 38.487 0.091 0.000 1.204 49 N HN -0.512 7.902 8.380 0.057 0.000 0.565 50 G N -0.760 108.121 108.800 0.134 0.000 2.480 50 G HA2 -0.434 3.535 3.960 0.016 0.000 0.216 50 G HA3 -0.434 3.715 3.960 0.008 -0.185 0.216 50 G C 1.283 176.121 174.900 -0.103 0.000 1.200 50 G CA 2.165 47.272 45.100 0.013 0.000 0.782 50 G HN 0.074 8.478 8.290 0.190 0.000 0.554 51 R N 1.388 121.845 120.500 -0.071 0.000 2.133 51 R HA -0.272 3.993 4.340 -0.125 0.000 0.247 51 R C 2.373 178.623 176.300 -0.083 0.000 1.151 51 R CA 2.631 58.679 56.100 -0.085 0.000 0.971 51 R CB -0.371 29.901 30.300 -0.046 0.000 0.866 51 R HN -0.257 8.071 8.270 -0.022 -0.071 0.447 52 L N -1.561 119.627 121.223 -0.058 0.000 2.209 52 L HA -0.049 4.245 4.340 -0.076 0.000 0.207 52 L C 1.688 178.494 176.870 -0.107 0.000 1.094 52 L CA 2.104 56.901 54.840 -0.071 0.000 0.790 52 L CB -0.102 41.930 42.059 -0.044 0.000 0.932 52 L HN -0.651 7.665 8.230 -0.030 -0.104 0.447 53 L N -0.996 120.180 121.223 -0.078 0.000 2.083 53 L HA -0.352 3.954 4.340 -0.056 0.000 0.209 53 L C 1.001 177.829 176.870 -0.069 0.000 1.083 53 L CA 2.708 57.524 54.840 -0.041 0.000 0.752 53 L CB -0.224 41.862 42.059 0.045 0.000 0.899 53 L HN -0.071 7.921 8.230 -0.050 0.208 0.433 54 L N -6.393 114.746 121.223 -0.139 0.000 2.072 54 L HA -0.242 4.022 4.340 -0.127 0.000 0.205 54 L C 1.604 178.405 176.870 -0.114 0.000 1.079 54 L CA 2.006 56.760 54.840 -0.143 0.000 0.752 54 L CB 0.173 42.117 42.059 -0.192 0.000 0.906 54 L HN -0.287 7.835 8.230 -0.158 0.013 0.436 55 T N -3.476 111.003 114.554 -0.124 0.000 2.746 55 T HA -0.336 3.955 4.350 -0.099 0.000 0.267 55 T C 1.176 175.776 174.700 -0.166 0.000 1.039 55 T CA 2.281 64.309 62.100 -0.120 0.000 1.142 55 T CB 0.479 69.284 68.868 -0.105 0.000 0.866 55 T HN -0.832 7.260 8.240 -0.124 0.074 0.444 56 L N 2.853 123.917 121.223 -0.265 0.000 2.559 56 L HA -0.171 3.912 4.340 -0.428 0.000 0.274 56 L C -0.704 175.910 176.870 -0.426 0.000 1.205 56 L CA 0.831 55.361 54.840 -0.516 0.000 0.907 56 L CB 0.219 41.672 42.059 -1.009 0.000 1.153 56 L HN -0.548 7.530 8.230 -0.239 0.009 0.490 57 T N -1.779 112.583 114.554 -0.320 0.000 2.938 57 T HA 0.321 4.677 4.350 0.010 0.000 0.285 57 T C 0.917 175.644 174.700 0.046 0.000 1.028 57 T CA -2.906 59.147 62.100 -0.079 0.000 1.005 57 T CB 2.308 71.152 68.868 -0.039 0.000 1.157 57 T HN -0.372 7.674 8.240 -0.323 0.000 0.550 58 E N 1.014 121.316 120.200 0.170 0.000 2.136 58 E HA -0.498 4.067 4.350 0.358 0.000 0.202 58 E C 1.850 178.558 176.600 0.180 0.000 1.019 58 E CA 4.160 60.693 56.400 0.223 0.000 0.819 58 E CB -0.114 29.659 29.700 0.122 0.000 0.739 58 E HN 0.609 9.045 8.360 0.126 0.000 0.458 59 E N -1.237 119.016 120.200 0.088 0.000 2.001 59 E HA -0.342 4.059 4.350 0.085 0.000 0.195 59 E C 2.414 179.057 176.600 0.072 0.000 1.002 59 E CA 2.821 59.263 56.400 0.069 0.000 0.819 59 E CB -0.257 29.462 29.700 0.031 0.000 0.769 59 E HN -0.476 7.913 8.360 0.060 0.007 0.454 60 E N -1.139 119.053 120.200 -0.012 0.000 2.136 60 E HA -0.349 4.017 4.350 0.027 0.000 0.208 60 E C 2.642 179.288 176.600 0.078 0.000 1.035 60 E CA 2.893 59.271 56.400 -0.037 0.000 0.838 60 E CB -0.383 29.187 29.700 -0.216 0.000 0.748 60 E HN -0.645 7.689 8.360 -0.044 0.000 0.459 61 F N -1.446 118.563 119.950 0.099 0.000 2.134 61 F HA -0.228 4.332 4.527 0.055 0.000 0.299 61 F C 1.993 177.907 175.800 0.190 0.000 1.097 61 F CA 3.015 61.078 58.000 0.105 0.000 1.264 61 F CB -0.484 38.540 39.000 0.040 0.000 1.001 61 F HN 0.107 8.355 8.300 -0.078 0.005 0.479 62 S N -2.108 113.782 115.700 0.315 0.000 2.522 62 S HA -0.189 4.566 4.470 0.223 -0.151 0.227 62 S C 0.267 174.975 174.600 0.179 0.000 0.986 62 S CA 1.714 60.043 58.200 0.215 0.000 0.929 62 S CB -0.014 63.274 63.200 0.145 0.000 0.769 62 S HN -0.103 8.274 8.310 0.281 0.101 0.529 63 R N -0.247 120.365 120.500 0.186 0.000 2.486 63 R HA 0.184 4.576 4.340 0.088 0.000 0.286 63 R C -0.434 175.934 176.300 0.113 0.000 0.999 63 R CA -2.573 53.599 56.100 0.120 0.000 0.993 63 R CB 0.968 31.315 30.300 0.078 0.000 1.084 63 R HN -0.403 7.803 8.270 0.216 0.193 0.487 64 A N 3.226 126.058 122.820 0.021 0.000 2.475 64 A HA -0.073 4.367 4.320 -0.042 -0.145 0.239 64 A C -0.887 176.537 177.584 -0.266 0.000 1.087 64 A CA -0.494 51.499 52.037 -0.074 0.000 0.779 64 A CB -1.253 17.711 19.000 -0.059 0.000 1.036 64 A HN 0.419 8.582 8.150 0.022 0.000 0.506 65 P HA -0.074 4.254 4.420 -0.154 0.000 0.221 65 P C 0.457 177.663 177.300 -0.158 0.000 1.150 65 P CA 1.650 64.575 63.100 -0.291 0.000 0.800 65 P CB 0.374 31.893 31.700 -0.301 0.000 0.787 66 Y N -3.967 116.408 120.300 0.125 0.000 2.139 66 Y HA -0.329 4.369 4.550 0.247 0.000 0.282 66 Y C 1.025 177.037 175.900 0.187 0.000 1.179 66 Y CA 0.264 58.492 58.100 0.214 0.000 1.161 66 Y CB -1.385 37.251 38.460 0.292 0.000 0.970 66 Y HN -0.308 7.188 8.280 -1.264 0.026 0.511 67 T N -0.310 114.401 114.554 0.261 0.000 3.608 67 T HA -0.531 4.013 4.350 0.166 -0.094 0.368 67 T C -0.144 174.677 174.700 0.202 0.000 0.763 67 T CA 1.251 63.458 62.100 0.178 0.000 1.845 67 T CB -1.112 67.811 68.868 0.091 0.000 1.816 67 T HN -0.498 7.812 8.240 0.221 0.062 0.704 68 I N 0.875 121.622 120.570 0.295 0.000 3.209 68 I HA -0.410 3.945 4.170 0.309 0.000 0.288 68 I C 0.782 176.987 176.117 0.146 0.000 1.182 68 I CA 1.649 63.103 61.300 0.256 0.000 1.472 68 I CB -1.464 36.688 38.000 0.253 0.000 1.515 68 I HN -0.112 8.307 8.210 0.392 0.026 0.646 69 E N 8.244 128.506 120.200 0.103 0.000 2.424 69 E HA -0.091 4.296 4.350 0.061 0.000 0.237 69 E C -1.135 175.484 176.600 0.032 0.000 1.381 69 E CA -0.105 56.330 56.400 0.058 0.000 1.587 69 E CB -1.272 28.451 29.700 0.037 0.000 1.398 69 E HN 0.125 8.550 8.360 0.108 0.000 0.439 70 N N -0.102 118.616 118.700 0.029 0.000 2.599 70 N HA 0.119 4.850 4.740 -0.015 0.000 0.283 70 N C -0.125 175.369 175.510 -0.026 0.000 1.160 70 N CA -0.125 52.917 53.050 -0.013 0.000 0.869 70 N CB 1.465 39.927 38.487 -0.043 0.000 1.448 70 N HN -0.477 7.811 8.380 0.053 0.124 0.535 71 S N 6.483 122.167 115.700 -0.026 0.000 2.359 71 S HA -0.447 4.014 4.470 -0.016 0.000 0.222 71 S C 1.518 176.066 174.600 -0.087 0.000 1.038 71 S CA 3.751 61.930 58.200 -0.035 0.000 1.051 71 S CB 0.020 63.206 63.200 -0.022 0.000 0.944 71 S HN 0.487 8.786 8.310 -0.018 0.000 0.433 72 S N 0.893 116.532 115.700 -0.103 0.000 2.399 72 S HA -0.423 3.979 4.470 -0.113 0.000 0.235 72 S C 1.394 175.835 174.600 -0.266 0.000 1.063 72 S CA 3.121 61.231 58.200 -0.151 0.000 1.070 72 S CB -0.187 62.923 63.200 -0.149 0.000 0.904 72 S HN 0.391 8.653 8.310 -0.079 0.000 0.456 73 H N 0.692 119.482 119.070 -0.468 0.000 2.353 73 H HA -0.234 3.658 4.556 -1.106 0.000 0.300 73 H C 2.280 177.286 175.328 -0.538 0.000 1.090 73 H CA 3.693 59.289 56.048 -0.754 0.000 1.327 73 H CB 0.197 29.469 29.762 -0.816 0.000 1.383 73 H HN -0.594 7.467 8.280 -0.197 0.101 0.508 74 R N -1.515 118.786 120.500 -0.332 0.000 2.092 74 R HA -0.279 3.722 4.340 -0.565 0.000 0.231 74 R C 2.261 178.410 176.300 -0.252 0.000 1.119 74 R CA 3.265 59.168 56.100 -0.329 0.000 0.970 74 R CB -0.113 30.127 30.300 -0.101 0.000 0.864 74 R HN 0.167 8.234 8.270 -0.175 0.098 0.440 75 R N -0.199 120.198 120.500 -0.172 0.000 2.096 75 R HA -0.253 4.049 4.340 -0.063 0.000 0.235 75 R C 2.173 178.412 176.300 -0.101 0.000 1.127 75 R CA 2.738 58.777 56.100 -0.101 0.000 0.968 75 R CB -0.594 29.663 30.300 -0.072 0.000 0.861 75 R HN -0.019 8.150 8.270 -0.167 0.000 0.440 76 V N -1.053 118.763 119.914 -0.162 0.000 2.358 76 V HA -0.449 3.652 4.120 -0.031 0.000 0.246 76 V C 1.979 178.014 176.094 -0.099 0.000 1.047 76 V CA 4.704 66.949 62.300 -0.091 0.000 1.035 76 V CB 0.016 31.840 31.823 0.002 0.000 0.658 76 V HN -0.401 7.539 8.190 -0.246 0.102 0.452 77 I N -0.534 119.898 120.570 -0.229 0.000 2.110 77 I HA -0.561 3.584 4.170 -0.041 0.000 0.236 77 I C 1.607 177.783 176.117 0.099 0.000 1.068 77 I CA 4.255 65.485 61.300 -0.117 0.000 1.333 77 I CB -0.125 37.608 38.000 -0.445 0.000 1.054 77 I HN -0.699 7.274 8.210 -0.395 0.000 0.402 78 L N -1.330 119.885 121.223 -0.014 0.000 1.997 78 L HA -0.543 3.889 4.340 0.155 0.000 0.216 78 L C 2.547 179.474 176.870 0.094 0.000 1.074 78 L CA 3.785 58.676 54.840 0.085 0.000 0.763 78 L CB -0.804 41.292 42.059 0.062 0.000 0.890 78 L HN 0.283 8.413 8.230 -0.166 0.000 0.434 79 T N -0.241 114.350 114.554 0.062 0.000 2.569 79 T HA -0.452 3.931 4.350 0.054 0.000 0.263 79 T C 2.256 177.032 174.700 0.128 0.000 1.074 79 T CA 3.944 66.085 62.100 0.068 0.000 1.176 79 T CB -0.758 68.133 68.868 0.039 0.000 0.863 79 T HN -0.482 7.770 8.240 0.021 0.000 0.410 80 E N 0.934 121.245 120.200 0.184 0.000 2.147 80 E HA -0.402 4.091 4.350 0.238 0.000 0.199 80 E C 2.430 179.300 176.600 0.451 0.000 1.005 80 E CA 2.952 59.552 56.400 0.334 0.000 0.810 80 E CB -0.374 29.528 29.700 0.336 0.000 0.736 80 E HN -0.628 7.808 8.360 0.127 0.000 0.460 81 L N -0.666 120.807 121.223 0.415 0.000 2.046 81 L HA -0.348 3.888 4.340 -0.173 0.000 0.208 81 L C 1.505 178.360 176.870 -0.025 0.000 1.077 81 L CA 3.386 58.268 54.840 0.070 0.000 0.747 81 L CB 0.050 42.138 42.059 0.047 0.000 0.896 81 L HN 0.459 8.824 8.230 0.421 0.118 0.432 82 E N -2.539 117.681 120.200 0.033 0.000 2.331 82 E HA -0.365 3.966 4.350 -0.032 0.000 0.199 82 E C 2.460 179.059 176.600 -0.001 0.000 1.008 82 E CA 2.930 59.330 56.400 0.001 0.000 0.843 82 E CB -0.297 29.414 29.700 0.019 0.000 0.761 82 E HN -0.030 8.289 8.360 0.079 0.089 0.507 83 R N -2.462 118.059 120.500 0.036 0.000 2.055 83 R HA -0.169 4.183 4.340 0.020 0.000 0.221 83 R C 1.857 178.163 176.300 0.010 0.000 1.154 83 R CA 2.425 58.550 56.100 0.040 0.000 0.975 83 R CB 0.732 31.088 30.300 0.094 0.000 0.869 83 R HN -0.500 7.627 8.270 0.080 0.191 0.437 84 V N -4.245 115.678 119.914 0.014 0.000 2.490 84 V HA -0.314 3.831 4.120 0.041 0.000 0.250 84 V C 2.259 178.257 176.094 -0.159 0.000 1.061 84 V CA 3.219 65.496 62.300 -0.038 0.000 1.064 84 V CB -0.301 31.462 31.823 -0.100 0.000 0.670 84 V HN -0.436 7.797 8.190 0.072 0.000 0.461 85 R N -2.893 117.478 120.500 -0.215 0.000 2.075 85 R HA -0.191 3.974 4.340 -0.292 0.000 0.226 85 R C 0.594 176.818 176.300 -0.126 0.000 1.114 85 R CA 1.828 57.793 56.100 -0.225 0.000 0.972 85 R CB 0.039 30.202 30.300 -0.229 0.000 0.869 85 R HN 0.076 8.211 8.270 -0.188 0.022 0.437 86 S N 0.416 116.067 115.700 -0.083 0.000 2.411 86 S HA 0.025 4.462 4.470 -0.056 0.000 0.294 86 S C -0.182 174.393 174.600 -0.041 0.000 1.115 86 S CA -0.605 57.564 58.200 -0.053 0.000 1.071 86 S CB 0.473 63.651 63.200 -0.036 0.000 0.967 86 S HN -0.688 7.575 8.310 -0.077 0.000 0.488 87 G N 5.202 113.980 108.800 -0.038 0.000 2.606 87 G HA2 0.376 4.312 3.960 -0.040 0.000 0.262 87 G HA3 0.376 4.319 3.960 -0.029 0.000 0.262 87 G C -2.403 172.483 174.900 -0.022 0.000 1.394 87 G CA -1.675 43.405 45.100 -0.032 0.000 1.044 87 G HN -0.308 7.959 8.290 -0.039 0.000 0.553 88 P HA 0.230 4.644 4.420 -0.009 0.000 0.271 88 P C -0.498 176.800 177.300 -0.004 0.000 1.216 88 P CA -0.093 63.002 63.100 -0.008 0.000 0.771 88 P CB 0.565 32.265 31.700 -0.001 0.000 0.864 89 S N 3.094 118.792 115.700 -0.004 0.000 2.335 89 S HA -0.123 4.344 4.470 -0.005 0.000 0.217 89 S C 0.458 175.058 174.600 0.001 0.000 1.032 89 S CA 1.175 59.373 58.200 -0.003 0.000 0.985 89 S CB -0.032 63.166 63.200 -0.003 0.000 0.896 89 S HN 0.083 8.390 8.310 -0.004 0.000 0.445 90 S N -0.021 115.680 115.700 0.002 0.000 3.797 90 S HA -0.086 4.387 4.470 0.005 0.000 0.374 90 S C -1.154 173.447 174.600 0.003 0.000 0.970 90 S CA 0.009 58.212 58.200 0.005 0.000 1.177 90 S CB 0.161 63.366 63.200 0.008 0.000 0.891 90 S HN -0.329 7.982 8.310 0.002 0.000 0.491 91 G N 0.000 108.801 108.800 0.002 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 91 G CA 0.000 45.101 45.100 0.001 0.000 0.502 91 G HN 0.000 8.291 8.290 0.001 0.000 0.925