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 1x45_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDVF IEKQKGEILG VVIVESGWGS ILPTVIIANM MHGGPAEKSG DATA SEQUENCE KLNIGDQIMS INGTSLVGLP LSTCQSIIKG LKNQSRVKLN IVSGPSSG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 0.767 116.469 115.700 0.004 0.000 3.361 2 S HA -0.053 4.421 4.470 0.007 0.000 0.396 2 S C -0.936 173.669 174.600 0.008 0.000 1.165 2 S CA 1.176 59.380 58.200 0.006 0.000 1.192 2 S CB 0.194 63.397 63.200 0.004 0.000 0.843 2 S HN -0.220 8.091 8.310 0.002 0.000 0.528 3 S N 2.985 118.691 115.700 0.011 0.000 2.560 3 S HA 0.087 4.565 4.470 0.013 0.000 0.283 3 S C -2.150 172.463 174.600 0.021 0.000 1.141 3 S CA 0.319 58.528 58.200 0.015 0.000 0.902 3 S CB 1.788 64.998 63.200 0.017 0.000 1.104 3 S HN -0.023 8.294 8.310 0.012 0.000 0.454 4 G N 2.871 111.683 108.800 0.020 0.000 1.834 4 G HA2 0.048 4.026 3.960 0.030 0.000 0.247 4 G HA3 0.048 4.020 3.960 0.020 0.000 0.247 4 G C -2.072 172.836 174.900 0.012 0.000 1.691 4 G CA 0.519 45.632 45.100 0.021 0.000 0.922 4 G HN 0.016 8.316 8.290 0.016 0.000 0.682 5 S N 1.495 117.202 115.700 0.011 0.000 2.625 5 S HA 0.195 4.665 4.470 0.000 0.000 0.271 5 S C -0.841 173.757 174.600 -0.003 0.000 1.161 5 S CA -0.419 57.783 58.200 0.003 0.000 0.820 5 S CB 2.259 65.461 63.200 0.004 0.000 1.137 5 S HN -0.242 8.078 8.310 0.016 0.000 0.470 6 S N 1.827 117.522 115.700 -0.009 0.000 3.205 6 S HA -0.219 4.320 4.470 -0.021 -0.082 0.381 6 S C -0.311 174.279 174.600 -0.016 0.000 1.122 6 S CA 1.411 59.601 58.200 -0.016 0.000 1.485 6 S CB -0.207 62.983 63.200 -0.017 0.000 1.058 6 S HN 0.126 8.431 8.310 -0.008 0.000 0.570 7 G N 5.161 113.947 108.800 -0.023 0.000 2.393 7 G HA2 -0.106 3.837 3.960 -0.028 0.000 0.264 7 G HA3 -0.106 3.848 3.960 -0.010 0.000 0.264 7 G C -3.052 171.818 174.900 -0.048 0.000 1.221 7 G CA -0.072 45.013 45.100 -0.025 0.000 0.912 7 G HN -0.644 7.629 8.290 -0.029 0.000 0.483 8 D N 1.801 122.174 120.400 -0.045 0.000 2.382 8 D HA -0.097 4.437 4.640 -0.178 0.000 0.259 8 D C -0.465 175.750 176.300 -0.141 0.000 1.224 8 D CA 1.102 55.030 54.000 -0.119 0.000 0.894 8 D CB -0.416 40.352 40.800 -0.054 0.000 1.127 8 D HN 0.027 8.389 8.370 -0.013 0.000 0.487 9 V N 2.603 122.358 119.914 -0.265 0.000 2.630 9 V HA 0.225 4.329 4.120 -0.026 0.000 0.305 9 V C -1.424 174.423 176.094 -0.412 0.000 1.046 9 V CA -0.974 61.215 62.300 -0.186 0.000 0.934 9 V CB 3.299 35.057 31.823 -0.107 0.000 1.003 9 V HN 0.708 8.613 8.190 -0.297 0.107 0.451 10 F N 4.090 124.035 119.950 -0.009 0.000 2.577 10 F HA 0.551 5.256 4.527 -0.008 -0.183 0.344 10 F C -0.257 175.539 175.800 -0.008 0.000 1.145 10 F CA -1.413 56.583 58.000 -0.008 0.000 0.996 10 F CB 2.059 41.056 39.000 -0.006 0.000 1.248 10 F HN 0.182 8.586 8.300 0.173 0.000 0.447 11 I N 4.513 125.152 120.570 0.116 0.000 2.301 11 I HA 0.106 4.317 4.170 0.069 0.000 0.292 11 I C -1.044 175.122 176.117 0.081 0.000 1.046 11 I CA -1.695 59.649 61.300 0.072 0.000 1.282 11 I CB -0.526 37.489 38.000 0.025 0.000 1.409 11 I HN 0.453 8.701 8.210 0.065 0.000 0.484 12 E N 8.960 129.202 120.200 0.070 0.000 2.089 12 E HA 0.070 4.456 4.350 0.060 0.000 0.284 12 E C -1.273 175.347 176.600 0.033 0.000 1.023 12 E CA 0.105 56.536 56.400 0.052 0.000 0.819 12 E CB 0.112 29.836 29.700 0.040 0.000 1.076 12 E HN 0.374 8.774 8.360 0.068 0.000 0.396 13 K N 2.355 122.773 120.400 0.029 0.000 2.283 13 K HA 0.287 4.618 4.320 0.018 0.000 0.257 13 K C -1.751 174.859 176.600 0.017 0.000 1.066 13 K CA -1.930 54.369 56.287 0.020 0.000 0.891 13 K CB 2.484 34.995 32.500 0.018 0.000 1.438 13 K HN 0.113 8.275 8.250 0.034 0.108 0.464 14 Q N -0.928 118.880 119.800 0.014 0.000 2.274 14 Q HA 0.202 4.549 4.340 0.012 0.000 0.260 14 Q C -0.138 175.869 176.000 0.011 0.000 0.974 14 Q CA -1.247 54.563 55.803 0.012 0.000 0.876 14 Q CB 2.390 31.134 28.738 0.010 0.000 1.297 14 Q HN 0.252 8.530 8.270 0.013 0.000 0.446 15 K N 1.394 121.800 120.400 0.011 0.000 2.397 15 K HA -0.365 4.108 4.320 0.011 -0.147 0.265 15 K C 1.218 177.823 176.600 0.009 0.000 0.982 15 K CA 1.687 57.980 56.287 0.010 0.000 0.931 15 K CB -0.028 32.478 32.500 0.009 0.000 0.943 15 K HN 0.417 8.673 8.250 0.010 0.000 0.501 16 G N 1.344 110.149 108.800 0.008 0.000 2.347 16 G HA2 -0.459 3.506 3.960 0.007 0.000 0.247 16 G HA3 -0.459 3.506 3.960 0.007 0.000 0.247 16 G C -0.569 174.336 174.900 0.008 0.000 1.037 16 G CA 0.150 45.255 45.100 0.007 0.000 0.622 16 G HN 0.723 8.922 8.290 0.008 0.096 0.521 17 E N 0.867 121.072 120.200 0.009 0.000 2.283 17 E HA 0.267 4.623 4.350 0.009 0.000 0.267 17 E C -0.643 175.962 176.600 0.008 0.000 1.045 17 E CA -1.391 55.014 56.400 0.009 0.000 0.884 17 E CB 1.294 31.000 29.700 0.010 0.000 1.106 17 E HN -0.474 7.764 8.360 0.009 0.128 0.408 18 I N -4.703 115.871 120.570 0.008 0.000 3.078 18 I HA 0.178 4.351 4.170 0.005 0.000 0.318 18 I C 0.086 176.206 176.117 0.005 0.000 1.016 18 I CA -1.368 59.935 61.300 0.006 0.000 1.130 18 I CB 0.998 39.001 38.000 0.006 0.000 1.397 18 I HN -0.108 8.107 8.210 0.009 0.000 0.570 19 L N 0.484 121.707 121.223 0.001 0.000 2.622 19 L HA -0.063 4.278 4.340 0.001 0.000 0.233 19 L C 0.541 177.408 176.870 -0.005 0.000 1.156 19 L CA -0.570 54.269 54.840 -0.002 0.000 0.866 19 L CB -0.555 41.500 42.059 -0.006 0.000 0.980 19 L HN 0.390 8.621 8.230 0.001 0.000 0.448 20 G N -2.229 106.570 108.800 -0.002 0.000 2.421 20 G HA2 -0.274 3.686 3.960 0.000 0.000 0.300 20 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.300 20 G C -1.582 173.307 174.900 -0.018 0.000 0.974 20 G CA 1.192 46.288 45.100 -0.005 0.000 1.062 20 G HN 0.047 8.235 8.290 0.001 0.102 0.514 21 V N -0.957 118.946 119.914 -0.017 0.000 2.969 21 V HA 0.414 4.512 4.120 -0.036 0.000 0.304 21 V C -1.465 174.618 176.094 -0.018 0.000 1.192 21 V CA -1.409 60.876 62.300 -0.025 0.000 0.962 21 V CB 3.960 35.768 31.823 -0.026 0.000 1.045 21 V HN -0.702 7.482 8.190 -0.011 -0.000 0.428 22 V N 7.552 127.453 119.914 -0.021 0.000 2.483 22 V HA 0.359 4.474 4.120 -0.008 0.000 0.295 22 V C -1.365 174.721 176.094 -0.013 0.000 1.035 22 V CA -1.156 61.136 62.300 -0.012 0.000 0.896 22 V CB 2.168 33.986 31.823 -0.008 0.000 0.986 22 V HN 0.920 9.092 8.190 -0.029 0.000 0.447 23 I N 2.172 122.737 120.570 -0.008 0.000 2.797 23 I HA 0.952 5.274 4.170 -0.014 -0.161 0.307 23 I C -1.252 174.865 176.117 -0.000 0.000 1.033 23 I CA -2.489 58.805 61.300 -0.010 0.000 1.071 23 I CB 4.052 42.043 38.000 -0.014 0.000 1.255 23 I HN -0.078 8.129 8.210 -0.005 0.000 0.445 24 V N -3.676 116.238 119.914 0.000 0.000 3.159 24 V HA 0.551 4.683 4.120 0.022 0.000 0.308 24 V C -1.559 174.543 176.094 0.014 0.000 1.190 24 V CA -2.746 59.563 62.300 0.014 0.000 1.037 24 V CB 3.617 35.450 31.823 0.017 0.000 1.060 24 V HN 0.927 9.113 8.190 -0.008 0.000 0.437 25 E N 2.621 122.847 120.200 0.044 0.000 2.529 25 E HA -0.249 4.114 4.350 0.022 0.000 0.259 25 E C 0.794 177.402 176.600 0.013 0.000 0.966 25 E CA 1.364 57.796 56.400 0.055 0.000 0.937 25 E CB 0.025 29.829 29.700 0.173 0.000 0.923 25 E HN 0.213 8.608 8.360 0.059 0.000 0.468 26 S N 6.715 122.377 115.700 -0.064 0.000 3.227 26 S HA -0.136 4.310 4.470 -0.041 0.000 0.249 26 S C -0.176 174.394 174.600 -0.051 0.000 1.322 26 S CA -0.532 57.624 58.200 -0.075 0.000 1.253 26 S CB -1.088 62.036 63.200 -0.127 0.000 1.076 26 S HN 0.765 9.004 8.310 -0.120 0.000 0.471 27 G N 1.153 109.975 108.800 0.036 0.000 2.193 27 G HA2 -0.337 3.725 3.960 0.170 0.000 0.232 27 G HA3 -0.337 3.665 3.960 0.069 0.000 0.232 27 G C -0.417 174.556 174.900 0.122 0.000 0.628 27 G CA -0.013 45.148 45.100 0.103 0.000 1.056 27 G HN -0.511 7.694 8.290 0.056 0.119 0.328 28 W N 1.598 122.896 121.300 -0.005 0.000 2.841 28 W HA -0.362 4.295 4.660 -0.005 0.000 0.396 28 W C 0.576 177.093 176.519 -0.004 0.000 1.229 28 W CA 1.756 59.098 57.345 -0.004 0.000 1.288 28 W CB -1.263 28.195 29.460 -0.004 0.000 1.397 28 W HN 0.199 8.730 8.180 0.584 0.000 0.586 29 G N 2.248 111.111 108.800 0.105 0.000 3.976 29 G HA2 -0.135 3.882 3.960 0.095 0.000 0.178 29 G HA3 -0.135 3.872 3.960 0.078 0.000 0.178 29 G C -0.946 173.964 174.900 0.018 0.000 0.859 29 G CA 0.041 45.186 45.100 0.075 0.000 0.895 29 G HN -0.168 8.124 8.290 0.005 0.000 0.390 30 S N 2.098 117.788 115.700 -0.015 0.000 2.589 30 S HA 0.004 4.464 4.470 -0.017 0.000 0.265 30 S C 1.484 176.057 174.600 -0.046 0.000 1.342 30 S CA 0.325 58.506 58.200 -0.032 0.000 1.005 30 S CB 1.695 64.867 63.200 -0.046 0.000 0.909 30 S HN -0.654 7.642 8.310 -0.022 0.000 0.555 31 I N -0.763 119.783 120.570 -0.040 0.000 2.094 31 I HA -0.309 3.843 4.170 -0.030 0.000 0.236 31 I C 0.318 176.397 176.117 -0.065 0.000 1.016 31 I CA 2.221 63.496 61.300 -0.041 0.000 1.294 31 I CB 0.052 38.030 38.000 -0.036 0.000 1.006 31 I HN 0.171 8.362 8.210 -0.032 0.000 0.397 32 L N -2.586 118.588 121.223 -0.082 0.000 2.356 32 L HA 0.438 4.708 4.340 -0.118 0.000 0.264 32 L C -2.445 174.330 176.870 -0.158 0.000 1.029 32 L CA -3.077 51.697 54.840 -0.111 0.000 0.897 32 L CB -0.296 41.710 42.059 -0.089 0.000 1.256 32 L HN -0.351 7.835 8.230 -0.072 0.000 0.444 33 P HA 0.259 4.519 4.420 -0.266 0.000 0.266 33 P C -0.357 176.722 177.300 -0.368 0.000 1.419 33 P CA -0.133 62.756 63.100 -0.351 0.000 1.112 33 P CB -0.939 30.408 31.700 -0.589 0.000 1.438 34 T N 0.412 114.825 114.554 -0.235 0.000 3.499 34 T HA 0.058 4.283 4.350 -0.209 0.000 0.227 34 T C -1.184 173.431 174.700 -0.142 0.000 0.946 34 T CA -0.402 61.589 62.100 -0.182 0.000 1.368 34 T CB 1.992 70.785 68.868 -0.125 0.000 1.227 34 T HN -0.305 7.822 8.240 -0.188 0.000 0.398 35 V N -5.496 114.356 119.914 -0.104 0.000 3.022 35 V HA 0.538 4.762 4.120 -0.066 -0.144 0.272 35 V C -2.697 173.364 176.094 -0.055 0.000 1.584 35 V CA -1.968 60.291 62.300 -0.069 0.000 0.974 35 V CB 2.018 33.811 31.823 -0.051 0.000 1.219 35 V HN -0.627 7.502 8.190 -0.101 0.000 0.450 36 I N -4.335 116.211 120.570 -0.040 0.000 2.828 36 I HA 0.890 5.187 4.170 -0.038 -0.150 0.302 36 I C -0.797 175.305 176.117 -0.025 0.000 1.101 36 I CA -3.139 58.141 61.300 -0.034 0.000 1.031 36 I CB 4.147 42.129 38.000 -0.030 0.000 1.231 36 I HN 0.358 8.549 8.210 -0.033 0.000 0.427 37 I N 1.276 121.830 120.570 -0.026 0.000 2.587 37 I HA -0.035 4.282 4.170 -0.023 -0.161 0.284 37 I C 0.137 176.242 176.117 -0.019 0.000 1.134 37 I CA 0.712 61.997 61.300 -0.024 0.000 1.410 37 I CB -1.371 36.613 38.000 -0.028 0.000 1.392 37 I HN 0.026 8.219 8.210 -0.029 0.000 0.545 38 A N 9.393 132.203 122.820 -0.016 0.000 2.044 38 A HA 0.041 4.357 4.320 -0.008 0.000 0.213 38 A C -0.393 177.181 177.584 -0.016 0.000 1.169 38 A CA 0.707 52.738 52.037 -0.010 0.000 0.724 38 A CB 1.007 20.006 19.000 -0.002 0.000 0.840 38 A HN 0.849 8.869 8.150 -0.016 0.121 0.463 39 N N -3.974 114.711 118.700 -0.026 0.000 2.935 39 N HA 0.106 4.818 4.740 -0.047 0.000 0.248 39 N C -2.498 172.973 175.510 -0.066 0.000 1.276 39 N CA 0.751 53.775 53.050 -0.043 0.000 0.906 39 N CB 2.794 41.262 38.487 -0.030 0.000 1.564 39 N HN -0.809 7.556 8.380 -0.025 0.000 0.500 40 M N 1.908 121.440 119.600 -0.112 0.000 2.383 40 M HA 0.220 4.647 4.480 -0.087 0.000 0.325 40 M C -1.196 174.968 176.300 -0.228 0.000 1.092 40 M CA -0.647 54.575 55.300 -0.129 0.000 0.961 40 M CB 3.195 35.728 32.600 -0.111 0.000 1.672 40 M HN 0.277 8.488 8.290 -0.131 0.000 0.438 41 M N 3.123 122.634 119.600 -0.148 0.000 2.252 41 M HA -0.061 4.340 4.480 -0.131 0.000 0.333 41 M C -0.072 176.120 176.300 -0.182 0.000 1.111 41 M CA 0.243 55.465 55.300 -0.129 0.000 1.140 41 M CB 1.185 33.774 32.600 -0.018 0.000 1.538 41 M HN 0.161 8.397 8.290 -0.089 0.000 0.448 42 H N 5.404 124.476 119.070 0.003 0.000 2.998 42 H HA -0.054 4.504 4.556 0.003 0.000 0.241 42 H C 0.351 175.681 175.328 0.004 0.000 1.852 42 H CA 0.411 56.461 56.048 0.003 0.000 1.419 42 H CB -2.094 27.670 29.762 0.003 0.000 1.793 42 H HN 0.504 8.896 8.280 0.186 0.000 0.553 43 G N 0.476 109.313 108.800 0.063 0.000 2.200 43 G HA2 -0.222 3.760 3.960 0.038 0.000 0.145 43 G HA3 -0.222 3.772 3.960 0.057 0.000 0.145 43 G C -1.407 173.509 174.900 0.026 0.000 1.021 43 G CA -0.202 44.926 45.100 0.046 0.000 0.720 43 G HN -0.091 8.162 8.290 0.016 0.046 0.494 44 G N -0.235 108.571 108.800 0.011 0.000 2.543 44 G HA2 0.371 4.338 3.960 0.012 0.000 0.290 44 G HA3 0.371 4.329 3.960 -0.003 0.000 0.290 44 G C -1.749 173.152 174.900 0.002 0.000 1.310 44 G CA -1.815 43.288 45.100 0.005 0.000 1.025 44 G HN -0.831 7.458 8.290 -0.001 0.000 0.502 45 P HA -0.167 4.259 4.420 0.009 0.000 0.216 45 P C 0.690 177.991 177.300 0.002 0.000 1.153 45 P CA 2.019 65.123 63.100 0.006 0.000 0.844 45 P CB 0.396 32.102 31.700 0.009 0.000 0.787 46 A N -1.394 121.423 122.820 -0.006 0.000 1.873 46 A HA -0.262 4.054 4.320 -0.005 0.000 0.215 46 A C 1.696 179.271 177.584 -0.016 0.000 1.186 46 A CA 3.188 55.218 52.037 -0.011 0.000 0.616 46 A CB -0.901 18.087 19.000 -0.020 0.000 0.823 46 A HN -0.569 7.577 8.150 -0.007 0.000 0.442 47 E N -1.978 118.207 120.200 -0.025 0.000 2.153 47 E HA -0.278 4.050 4.350 -0.037 0.000 0.194 47 E C 1.563 178.155 176.600 -0.014 0.000 0.988 47 E CA 2.424 58.806 56.400 -0.031 0.000 0.811 47 E CB -0.260 29.411 29.700 -0.049 0.000 0.746 47 E HN 0.354 8.698 8.360 -0.026 0.000 0.466 48 K N -2.989 117.408 120.400 -0.005 0.000 2.137 48 K HA -0.118 4.204 4.320 0.003 0.000 0.202 48 K C 2.350 178.954 176.600 0.006 0.000 1.052 48 K CA 1.763 58.051 56.287 0.003 0.000 0.961 48 K CB 0.402 32.907 32.500 0.007 0.000 0.741 48 K HN -0.620 7.523 8.250 -0.005 0.104 0.452 49 S N -0.911 114.794 115.700 0.008 0.000 2.370 49 S HA -0.256 4.226 4.470 0.021 0.000 0.226 49 S C 1.613 176.221 174.600 0.013 0.000 1.033 49 S CA 2.572 60.781 58.200 0.016 0.000 1.011 49 S CB 0.325 63.536 63.200 0.019 0.000 0.852 49 S HN -0.026 8.097 8.310 0.005 0.190 0.457 50 G N 2.250 111.052 108.800 0.004 0.000 2.168 50 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.257 50 G HA3 -0.336 3.627 3.960 0.004 0.000 0.257 50 G C 0.062 174.965 174.900 0.005 0.000 0.997 50 G CA 1.113 46.215 45.100 0.002 0.000 0.708 50 G HN -0.356 7.934 8.290 -0.001 0.000 0.520 51 K N -2.316 118.088 120.400 0.007 0.000 2.243 51 K HA 0.038 4.366 4.320 0.014 0.000 0.201 51 K C -0.200 176.397 176.600 -0.006 0.000 1.051 51 K CA 1.008 57.300 56.287 0.008 0.000 0.970 51 K CB 0.634 33.144 32.500 0.016 0.000 0.755 51 K HN -0.201 8.007 8.250 0.006 0.046 0.465 52 L N -6.024 115.192 121.223 -0.012 0.000 2.267 52 L HA 0.436 4.764 4.340 -0.020 0.000 0.264 52 L C -1.920 174.939 176.870 -0.018 0.000 1.021 52 L CA -2.342 52.486 54.840 -0.019 0.000 0.861 52 L CB 1.357 43.400 42.059 -0.026 0.000 1.443 52 L HN -0.553 7.671 8.230 -0.011 0.000 0.475 53 N N -3.425 115.262 118.700 -0.021 0.000 2.484 53 N HA 0.108 4.836 4.740 -0.021 0.000 0.269 53 N C -1.120 174.377 175.510 -0.022 0.000 1.237 53 N CA -1.070 51.968 53.050 -0.020 0.000 0.838 53 N CB 3.360 41.838 38.487 -0.015 0.000 1.593 53 N HN -0.209 8.157 8.380 -0.023 0.000 0.485 54 I N 1.325 121.882 120.570 -0.022 0.000 2.907 54 I HA -0.473 3.799 4.170 -0.023 -0.116 0.285 54 I C 1.583 177.690 176.117 -0.016 0.000 1.189 54 I CA 1.559 62.846 61.300 -0.020 0.000 1.376 54 I CB -3.118 34.871 38.000 -0.019 0.000 1.420 54 I HN 0.515 8.712 8.210 -0.022 0.000 0.544 55 G N 7.805 116.594 108.800 -0.018 0.000 2.428 55 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.199 55 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.199 55 G C -0.974 173.913 174.900 -0.021 0.000 1.005 55 G CA -0.271 44.819 45.100 -0.016 0.000 0.671 55 G HN 0.139 8.417 8.290 -0.020 0.000 0.485 56 D N 3.132 123.518 120.400 -0.023 0.000 2.399 56 D HA 0.019 4.724 4.640 -0.027 -0.081 0.241 56 D C -1.547 174.732 176.300 -0.034 0.000 1.133 56 D CA 1.840 55.823 54.000 -0.028 0.000 0.890 56 D CB 0.722 41.505 40.800 -0.028 0.000 1.201 56 D HN -0.232 8.064 8.370 -0.022 0.060 0.432 57 Q N -0.842 118.934 119.800 -0.040 0.000 2.297 57 Q HA 0.840 5.326 4.340 -0.048 -0.175 0.268 57 Q C -0.863 175.105 176.000 -0.054 0.000 1.045 57 Q CA -2.038 53.735 55.803 -0.049 0.000 0.861 57 Q CB 4.099 32.802 28.738 -0.057 0.000 1.344 57 Q HN -0.185 8.062 8.270 -0.039 0.000 0.452 58 I N 2.146 122.680 120.570 -0.059 0.000 2.330 58 I HA 0.363 4.661 4.170 -0.063 -0.167 0.289 58 I C 0.454 176.531 176.117 -0.068 0.000 1.001 58 I CA -1.011 60.251 61.300 -0.063 0.000 1.193 58 I CB 0.745 38.708 38.000 -0.061 0.000 1.345 58 I HN 0.790 8.963 8.210 -0.061 0.000 0.461 59 M N 7.431 126.990 119.600 -0.067 0.000 2.132 59 M HA -0.205 4.234 4.480 -0.068 0.000 0.263 59 M C -0.183 176.078 176.300 -0.065 0.000 1.065 59 M CA 2.411 57.672 55.300 -0.065 0.000 1.122 59 M CB 0.395 32.959 32.600 -0.059 0.000 1.365 59 M HN 0.846 8.995 8.290 -0.067 0.101 0.411 60 S N -6.866 108.793 115.700 -0.067 0.000 2.643 60 S HA 0.408 4.943 4.470 -0.058 -0.100 0.270 60 S C -1.946 172.612 174.600 -0.071 0.000 1.166 60 S CA -1.105 57.057 58.200 -0.063 0.000 0.815 60 S CB 3.124 66.289 63.200 -0.058 0.000 1.139 60 S HN -0.751 7.516 8.310 -0.073 0.000 0.472 61 I N -0.402 120.131 120.570 -0.062 0.000 2.493 61 I HA 0.143 4.265 4.170 -0.081 0.000 0.279 61 I C -0.224 175.858 176.117 -0.057 0.000 1.045 61 I CA -0.375 60.886 61.300 -0.064 0.000 1.106 61 I CB 1.888 39.859 38.000 -0.048 0.000 1.216 61 I HN -0.006 8.106 8.210 -0.052 0.067 0.459 62 N N 7.971 126.626 118.700 -0.075 0.000 2.708 62 N HA -0.307 4.422 4.740 -0.072 -0.033 0.251 62 N C -0.351 175.136 175.510 -0.038 0.000 1.123 62 N CA 1.500 54.517 53.050 -0.055 0.000 0.739 62 N CB -1.177 37.292 38.487 -0.030 0.000 1.113 62 N HN 1.180 9.415 8.380 -0.106 0.082 0.561 63 G N -5.719 103.053 108.800 -0.045 0.000 2.148 63 G HA2 -0.356 3.583 3.960 -0.035 0.000 0.203 63 G HA3 -0.356 3.591 3.960 -0.022 0.000 0.203 63 G C -0.722 174.161 174.900 -0.028 0.000 0.993 63 G CA -0.167 44.914 45.100 -0.032 0.000 0.661 63 G HN 0.196 8.411 8.290 -0.060 0.038 0.518 64 T N 3.433 117.967 114.554 -0.033 0.000 3.042 64 T HA 0.113 4.449 4.350 -0.023 0.000 0.356 64 T C -0.691 173.988 174.700 -0.035 0.000 1.233 64 T CA -0.824 61.259 62.100 -0.029 0.000 1.038 64 T CB 0.263 69.116 68.868 -0.024 0.000 1.089 64 T HN -0.604 7.534 8.240 -0.040 0.078 0.531 65 S N 6.877 122.557 115.700 -0.034 0.000 2.558 65 S HA -0.211 4.380 4.470 -0.046 -0.148 0.293 65 S C 0.478 175.053 174.600 -0.042 0.000 1.292 65 S CA 0.983 59.158 58.200 -0.040 0.000 1.063 65 S CB 0.290 63.468 63.200 -0.037 0.000 0.831 65 S HN 0.578 8.870 8.310 -0.029 0.000 0.499 66 L N 5.301 126.492 121.223 -0.054 0.000 2.728 66 L HA 0.253 4.565 4.340 -0.046 0.000 0.238 66 L C -0.239 176.583 176.870 -0.080 0.000 1.143 66 L CA -0.938 53.867 54.840 -0.058 0.000 0.937 66 L CB 0.071 42.094 42.059 -0.061 0.000 1.225 66 L HN -0.004 8.191 8.230 -0.059 0.000 0.507 67 V N 0.942 120.807 119.914 -0.081 0.000 2.475 67 V HA -0.654 3.382 4.120 -0.140 0.000 0.292 67 V C 0.957 176.991 176.094 -0.101 0.000 1.003 67 V CA 2.581 64.818 62.300 -0.105 0.000 1.120 67 V CB -0.466 31.308 31.823 -0.082 0.000 0.937 67 V HN -0.749 7.334 8.190 -0.068 0.067 0.476 68 G N 6.667 115.370 108.800 -0.162 0.000 2.383 68 G HA2 -0.435 3.409 3.960 -0.193 0.000 0.229 68 G HA3 -0.435 3.493 3.960 -0.053 0.000 0.229 68 G C -0.387 174.479 174.900 -0.056 0.000 1.089 68 G CA -0.152 44.876 45.100 -0.120 0.000 0.640 68 G HN -0.023 8.125 8.290 -0.237 0.000 0.510 69 L N 2.957 124.153 121.223 -0.046 0.000 2.543 69 L HA -0.017 4.339 4.340 0.027 0.000 0.285 69 L C -1.500 175.381 176.870 0.019 0.000 1.236 69 L CA -0.813 54.026 54.840 -0.003 0.000 0.871 69 L CB -0.423 41.627 42.059 -0.016 0.000 1.121 69 L HN -0.599 7.493 8.230 -0.063 0.100 0.501 70 P HA 0.074 4.631 4.420 0.228 0.000 0.272 70 P C -0.010 177.337 177.300 0.079 0.000 1.230 70 P CA -1.022 62.158 63.100 0.133 0.000 0.788 70 P CB 0.811 32.587 31.700 0.126 0.000 0.949 71 L N 1.470 122.755 121.223 0.103 0.000 2.042 71 L HA -0.327 4.034 4.340 0.035 0.000 0.210 71 L C 1.647 178.542 176.870 0.042 0.000 1.076 71 L CA 3.621 58.498 54.840 0.062 0.000 0.749 71 L CB -0.173 41.935 42.059 0.081 0.000 0.893 71 L HN 0.617 8.946 8.230 0.166 0.000 0.432 72 S N -1.721 114.008 115.700 0.048 0.000 2.368 72 S HA -0.290 4.197 4.470 0.027 0.000 0.225 72 S C 1.766 176.381 174.600 0.024 0.000 1.030 72 S CA 4.150 62.370 58.200 0.033 0.000 0.999 72 S CB -1.427 61.793 63.200 0.033 0.000 0.844 72 S HN 0.257 8.601 8.310 0.065 0.006 0.459 73 T N 5.256 119.826 114.554 0.028 0.000 2.588 73 T HA -0.227 4.132 4.350 0.016 0.000 0.261 73 T C 1.981 176.686 174.700 0.008 0.000 1.069 73 T CA 4.010 66.121 62.100 0.018 0.000 1.172 73 T CB -0.323 68.558 68.868 0.021 0.000 0.863 73 T HN -0.252 8.011 8.240 0.039 0.000 0.408 74 C N 0.459 119.761 119.300 0.003 0.000 2.382 74 C HA -0.564 3.888 4.460 -0.014 0.000 0.274 74 C C 1.947 176.932 174.990 -0.008 0.000 1.180 74 C CA 5.120 64.133 59.018 -0.010 0.000 1.799 74 C CB -1.091 26.638 27.740 -0.019 0.000 2.094 74 C HN -0.121 8.114 8.230 0.008 0.000 0.468 75 Q N -1.728 118.071 119.800 -0.000 0.000 2.084 75 Q HA -0.381 3.957 4.340 -0.004 0.000 0.202 75 Q C 2.522 178.522 176.000 -0.000 0.000 0.978 75 Q CA 2.944 58.747 55.803 0.000 0.000 0.844 75 Q CB -0.462 28.280 28.738 0.006 0.000 0.898 75 Q HN -0.409 7.851 8.270 0.006 0.014 0.426 76 S N 0.169 115.870 115.700 0.003 0.000 2.370 76 S HA -0.271 4.201 4.470 0.003 0.000 0.226 76 S C 2.245 176.845 174.600 -0.001 0.000 1.033 76 S CA 3.528 61.730 58.200 0.002 0.000 1.011 76 S CB -0.303 62.900 63.200 0.005 0.000 0.852 76 S HN -0.095 8.112 8.310 0.005 0.106 0.457 77 I N -0.343 120.225 120.570 -0.004 0.000 2.567 77 I HA -0.308 3.859 4.170 -0.006 0.000 0.257 77 I C 1.412 177.523 176.117 -0.010 0.000 1.184 77 I CA 3.202 64.497 61.300 -0.008 0.000 1.451 77 I CB 0.082 38.074 38.000 -0.012 0.000 1.089 77 I HN -0.525 7.682 8.210 -0.004 0.000 0.441 78 I N -1.831 118.733 120.570 -0.010 0.000 3.228 78 I HA -0.196 3.965 4.170 -0.014 0.000 0.279 78 I C 1.340 177.453 176.117 -0.006 0.000 1.221 78 I CA 1.853 63.146 61.300 -0.011 0.000 1.458 78 I CB 0.211 38.203 38.000 -0.014 0.000 1.105 78 I HN -0.863 7.182 8.210 -0.009 0.160 0.445 79 K N 0.164 120.563 120.400 -0.003 0.000 2.365 79 K HA -0.064 4.256 4.320 0.000 0.000 0.197 79 K C 2.000 178.600 176.600 0.001 0.000 1.042 79 K CA 2.250 58.537 56.287 0.000 0.000 0.987 79 K CB -0.222 32.279 32.500 0.002 0.000 0.779 79 K HN -0.144 7.944 8.250 -0.003 0.160 0.484 80 G N -2.332 106.468 108.800 0.000 0.000 3.088 80 G HA2 0.121 4.083 3.960 0.003 0.000 0.212 80 G HA3 0.121 4.082 3.960 0.001 0.000 0.212 80 G C -0.228 174.673 174.900 0.002 0.000 1.173 80 G CA 0.281 45.382 45.100 0.001 0.000 0.779 80 G HN -0.505 7.741 8.290 -0.002 0.043 0.540 81 L N -1.947 119.276 121.223 0.001 0.000 2.607 81 L HA 0.182 4.525 4.340 0.004 0.000 0.228 81 L C 0.792 177.666 176.870 0.006 0.000 1.123 81 L CA -0.681 54.161 54.840 0.003 0.000 0.890 81 L CB -0.915 41.144 42.059 -0.000 0.000 1.103 81 L HN -0.860 7.281 8.230 -0.000 0.089 0.468 82 K N 1.690 122.094 120.400 0.005 0.000 2.097 82 K HA -0.230 4.291 4.320 0.007 -0.197 0.205 82 K C 0.819 177.424 176.600 0.008 0.000 1.050 82 K CA 3.192 59.483 56.287 0.007 0.000 0.938 82 K CB -0.074 32.430 32.500 0.006 0.000 0.718 82 K HN -0.555 7.622 8.250 0.004 0.076 0.442 83 N N -4.811 113.894 118.700 0.007 0.000 2.550 83 N HA -0.222 4.523 4.740 0.007 0.000 0.186 83 N C -0.690 174.825 175.510 0.010 0.000 1.110 83 N CA 1.133 54.188 53.050 0.008 0.000 0.912 83 N CB -0.407 38.084 38.487 0.007 0.000 0.968 83 N HN 0.219 8.603 8.380 0.006 0.000 0.448 84 Q N -2.565 117.242 119.800 0.011 0.000 2.348 84 Q HA 0.265 4.614 4.340 0.015 0.000 0.271 84 Q C -0.296 175.715 176.000 0.018 0.000 1.067 84 Q CA -1.409 54.403 55.803 0.015 0.000 0.839 84 Q CB 2.862 31.610 28.738 0.017 0.000 1.354 84 Q HN -0.696 7.376 8.270 0.010 0.204 0.447 85 S N 0.902 116.615 115.700 0.021 0.000 2.433 85 S HA -0.108 4.403 4.470 0.020 -0.029 0.216 85 S C 0.534 175.155 174.600 0.035 0.000 1.031 85 S CA 1.088 59.301 58.200 0.023 0.000 0.931 85 S CB 0.384 63.596 63.200 0.019 0.000 0.875 85 S HN 0.392 8.715 8.310 0.021 0.000 0.553 86 R N 3.424 123.950 120.500 0.045 0.000 2.254 86 R HA 0.206 4.754 4.340 0.081 -0.160 0.318 86 R C -0.709 175.645 176.300 0.089 0.000 1.031 86 R CA -0.190 55.955 56.100 0.076 0.000 0.905 86 R CB 1.119 31.466 30.300 0.077 0.000 1.050 86 R HN -0.389 7.904 8.270 0.038 0.000 0.456 87 V N 5.746 125.721 119.914 0.102 0.000 2.841 87 V HA 0.185 4.341 4.120 0.060 0.000 0.310 87 V C -2.359 173.748 176.094 0.020 0.000 1.090 87 V CA -0.806 61.529 62.300 0.058 0.000 0.930 87 V CB 4.424 36.255 31.823 0.014 0.000 1.014 87 V HN 0.053 8.313 8.190 0.115 0.000 0.425 88 K N 5.442 125.795 120.400 -0.079 0.000 2.235 88 K HA 0.747 4.850 4.320 -0.647 -0.172 0.266 88 K C -1.670 174.757 176.600 -0.289 0.000 0.980 88 K CA -1.513 54.544 56.287 -0.382 0.000 0.849 88 K CB 2.183 34.439 32.500 -0.406 0.000 1.098 88 K HN 0.656 9.224 8.250 -0.032 -0.337 0.445 89 L N 3.545 124.566 121.223 -0.335 0.000 2.445 89 L HA 0.368 4.690 4.340 -0.170 -0.085 0.262 89 L C -2.021 174.726 176.870 -0.206 0.000 0.974 89 L CA -1.136 53.580 54.840 -0.206 0.000 0.822 89 L CB 3.929 45.907 42.059 -0.134 0.000 1.339 89 L HN 0.806 8.756 8.230 -0.466 0.000 0.409 90 N N 2.334 120.946 118.700 -0.147 0.000 2.414 90 N HA 0.269 5.082 4.740 -0.134 -0.154 0.256 90 N C -1.121 174.336 175.510 -0.088 0.000 1.029 90 N CA -0.269 52.710 53.050 -0.118 0.000 0.948 90 N CB 1.740 40.171 38.487 -0.094 0.000 1.102 90 N HN -0.087 8.217 8.380 -0.127 0.000 0.496 91 I N 4.634 125.157 120.570 -0.078 0.000 2.525 91 I HA 0.704 5.017 4.170 -0.060 -0.179 0.301 91 I C -0.413 175.675 176.117 -0.047 0.000 0.992 91 I CA -2.461 58.803 61.300 -0.059 0.000 1.162 91 I CB 1.587 39.556 38.000 -0.052 0.000 1.332 91 I HN 0.192 8.353 8.210 -0.083 0.000 0.458 92 V N 5.498 125.386 119.914 -0.043 0.000 2.532 92 V HA 0.180 4.280 4.120 -0.032 0.000 0.294 92 V C -1.142 174.933 176.094 -0.033 0.000 1.036 92 V CA -1.640 60.638 62.300 -0.037 0.000 0.876 92 V CB 3.175 34.975 31.823 -0.039 0.000 1.012 92 V HN 1.021 9.077 8.190 -0.046 0.106 0.432 93 S N 7.983 123.667 115.700 -0.026 0.000 2.931 93 S HA -0.298 4.426 4.470 -0.023 -0.268 0.342 93 S C 1.273 175.859 174.600 -0.024 0.000 1.220 93 S CA 0.983 59.170 58.200 -0.023 0.000 1.045 93 S CB 0.384 63.573 63.200 -0.017 0.000 0.758 93 S HN 0.032 8.327 8.310 -0.024 0.000 0.508 94 G N 5.378 114.163 108.800 -0.025 0.000 2.680 94 G HA2 -0.114 3.999 3.960 -0.032 0.000 0.274 94 G HA3 -0.114 3.832 3.960 -0.024 0.000 0.274 94 G C -1.667 173.221 174.900 -0.021 0.000 1.292 94 G CA -1.097 43.987 45.100 -0.026 0.000 1.007 94 G HN -0.101 8.174 8.290 -0.024 0.000 0.578 95 P HA 0.019 4.430 4.420 -0.015 0.000 0.264 95 P C -1.086 176.209 177.300 -0.009 0.000 1.537 95 P CA 0.103 63.194 63.100 -0.014 0.000 1.189 95 P CB -1.113 30.579 31.700 -0.013 0.000 1.687 96 S N 4.620 120.314 115.700 -0.009 0.000 2.355 96 S HA -0.202 4.264 4.470 -0.006 0.000 0.222 96 S C 0.285 174.882 174.600 -0.004 0.000 1.031 96 S CA 2.166 60.362 58.200 -0.006 0.000 0.993 96 S CB 0.271 63.467 63.200 -0.007 0.000 0.859 96 S HN -0.099 8.204 8.310 -0.011 0.000 0.453 97 S N 0.014 115.711 115.700 -0.004 0.000 2.430 97 S HA -0.034 4.435 4.470 -0.002 0.000 0.282 97 S C -0.197 174.402 174.600 -0.001 0.000 1.186 97 S CA 0.377 58.575 58.200 -0.003 0.000 1.060 97 S CB 0.091 63.289 63.200 -0.003 0.000 0.966 97 S HN -0.328 7.979 8.310 -0.006 0.000 0.501 98 G N 0.000 108.800 108.800 0.000 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 98 G CA 0.000 45.101 45.100 0.002 0.000 0.502 98 G HN 0.000 8.290 8.290 0.000 0.000 0.925