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 2fkx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 4.415 4.420 -0.009 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 I N -1.357 119.214 120.570 0.001 0.000 3.021 2 I HA 0.399 4.577 4.170 0.013 0.000 0.303 2 I C -1.257 174.863 176.117 0.006 0.000 1.044 2 I CA 0.028 61.332 61.300 0.006 0.000 1.266 2 I CB 1.178 39.180 38.000 0.004 0.000 1.447 2 I HN -0.082 8.124 8.210 -0.006 0.000 0.593 3 T N -2.938 111.622 114.554 0.010 0.000 2.648 3 T HA 0.122 4.476 4.350 0.006 0.000 0.304 3 T C -0.389 174.318 174.700 0.011 0.000 1.312 3 T CA -1.216 60.889 62.100 0.008 0.000 1.023 3 T CB 2.576 71.449 68.868 0.009 0.000 1.612 3 T HN -0.206 8.042 8.240 0.014 0.000 0.487 4 K N 0.214 120.620 120.400 0.010 0.000 2.009 4 K HA -0.361 3.965 4.320 0.011 0.000 0.210 4 K C 1.561 178.169 176.600 0.014 0.000 1.049 4 K CA 3.874 60.168 56.287 0.011 0.000 0.929 4 K CB -0.122 32.383 32.500 0.008 0.000 0.714 4 K HN 0.357 8.612 8.250 0.008 0.000 0.440 5 E N -3.272 116.936 120.200 0.013 0.000 2.435 5 E HA -0.115 4.244 4.350 0.016 0.000 0.195 5 E C 2.445 179.058 176.600 0.021 0.000 1.029 5 E CA 2.323 58.732 56.400 0.015 0.000 0.865 5 E CB -0.768 28.939 29.700 0.012 0.000 0.833 5 E HN 0.214 8.581 8.360 0.011 0.000 0.510 6 E N -0.090 120.123 120.200 0.022 0.000 2.230 6 E HA -0.131 4.238 4.350 0.032 0.000 0.192 6 E C 1.912 178.536 176.600 0.040 0.000 0.987 6 E CA 1.883 58.301 56.400 0.030 0.000 0.841 6 E CB -0.212 29.503 29.700 0.024 0.000 0.783 6 E HN -0.517 7.685 8.360 0.018 0.169 0.481 7 K N 0.939 121.358 120.400 0.032 0.000 2.031 7 K HA -0.309 4.036 4.320 0.041 0.000 0.205 7 K C 2.152 178.780 176.600 0.046 0.000 1.049 7 K CA 3.393 59.702 56.287 0.036 0.000 0.939 7 K CB -0.050 32.465 32.500 0.025 0.000 0.717 7 K HN 0.003 8.150 8.250 0.024 0.118 0.438 8 Q N -1.872 117.950 119.800 0.036 0.000 2.124 8 Q HA -0.428 3.934 4.340 0.037 0.000 0.202 8 Q C 2.080 178.104 176.000 0.041 0.000 0.977 8 Q CA 3.384 59.208 55.803 0.035 0.000 0.850 8 Q CB -0.166 28.586 28.738 0.023 0.000 0.901 8 Q HN -0.402 7.886 8.270 0.029 0.000 0.429 9 K N 0.107 120.532 120.400 0.042 0.000 2.026 9 K HA -0.299 4.035 4.320 0.024 0.000 0.208 9 K C 2.418 179.065 176.600 0.078 0.000 1.048 9 K CA 3.275 59.587 56.287 0.042 0.000 0.929 9 K CB -0.078 32.444 32.500 0.038 0.000 0.713 9 K HN -0.346 7.738 8.250 0.038 0.189 0.439 10 V N -0.020 119.970 119.914 0.127 0.000 2.358 10 V HA -0.397 3.945 4.120 0.369 0.000 0.246 10 V C 2.346 178.605 176.094 0.274 0.000 1.047 10 V CA 3.929 66.382 62.300 0.256 0.000 1.035 10 V CB -0.514 31.422 31.823 0.187 0.000 0.658 10 V HN -0.094 8.049 8.190 0.098 0.105 0.452 11 I N 0.366 121.029 120.570 0.154 0.000 2.252 11 I HA -0.388 3.882 4.170 0.167 0.000 0.245 11 I C 1.857 178.036 176.117 0.103 0.000 1.102 11 I CA 2.994 64.373 61.300 0.132 0.000 1.385 11 I CB -0.104 37.946 38.000 0.084 0.000 1.064 11 I HN 0.083 8.361 8.210 0.113 0.000 0.414 12 Q N -1.602 118.234 119.800 0.060 0.000 2.297 12 Q HA -0.284 4.069 4.340 0.021 0.000 0.204 12 Q C 1.415 177.403 176.000 -0.021 0.000 0.962 12 Q CA 2.177 57.991 55.803 0.018 0.000 0.879 12 Q CB -0.035 28.705 28.738 0.004 0.000 0.947 12 Q HN 0.082 8.388 8.270 0.060 0.000 0.462 13 E N -0.182 119.993 120.200 -0.041 0.000 2.030 13 E HA -0.142 4.080 4.350 -0.213 0.000 0.189 13 E C 0.887 177.315 176.600 -0.287 0.000 0.974 13 E CA 1.604 57.866 56.400 -0.230 0.000 0.807 13 E CB 0.467 29.933 29.700 -0.391 0.000 0.771 13 E HN -0.453 7.795 8.360 0.025 0.127 0.451 14 F N -3.165 116.802 119.950 0.028 0.000 2.231 14 F HA -0.056 4.497 4.527 0.043 0.000 0.267 14 F C 0.164 176.011 175.800 0.079 0.000 1.108 14 F CA 1.919 59.948 58.000 0.049 0.000 1.098 14 F CB 0.929 39.959 39.000 0.050 0.000 1.088 14 F HN -0.181 8.144 8.300 0.219 0.107 0.541 15 A N -2.190 120.829 122.820 0.332 0.000 2.537 15 A HA -0.297 4.254 4.320 0.384 0.000 0.260 15 A C -1.374 176.328 177.584 0.196 0.000 1.082 15 A CA 1.012 53.220 52.037 0.285 0.000 0.765 15 A CB -0.095 19.039 19.000 0.223 0.000 1.019 15 A HN -0.133 8.235 8.150 0.364 0.000 0.507 16 R N 3.267 123.872 120.500 0.176 0.000 2.687 16 R HA 0.233 4.593 4.340 0.033 0.000 0.264 16 R C -1.944 174.201 176.300 -0.258 0.000 1.715 16 R CA -0.240 55.840 56.100 -0.034 0.000 1.633 16 R CB 0.640 30.867 30.300 -0.122 0.000 1.353 16 R HN -0.273 8.372 8.270 0.299 -0.195 0.653 17 F N 0.244 120.213 119.950 0.032 0.000 2.664 17 F HA 0.444 4.985 4.527 0.024 0.000 0.317 17 F C -1.999 173.815 175.800 0.023 0.000 1.108 17 F CA -3.230 54.786 58.000 0.027 0.000 0.957 17 F CB 2.667 41.686 39.000 0.033 0.000 1.365 17 F HN -0.248 8.213 8.300 0.268 0.000 0.475 18 P HA 0.025 4.501 4.420 0.092 0.000 0.244 18 P C -1.149 176.221 177.300 0.118 0.000 1.723 18 P CA 0.419 63.595 63.100 0.127 0.000 1.110 18 P CB -1.732 30.029 31.700 0.101 0.000 1.972 19 G N 3.325 112.197 108.800 0.120 0.000 2.507 19 G HA2 -0.167 3.831 3.960 0.064 0.000 0.225 19 G HA3 -0.167 3.835 3.960 0.069 0.000 0.225 19 G C -1.173 173.790 174.900 0.105 0.000 1.078 19 G CA 0.158 45.310 45.100 0.087 0.000 0.939 19 G HN 0.307 8.628 8.290 0.131 0.048 0.538 20 D N 0.260 120.738 120.400 0.129 0.000 2.662 20 D HA 0.053 4.809 4.640 0.192 0.000 0.228 20 D C -0.713 175.644 176.300 0.096 0.000 1.090 20 D CA -0.409 53.677 54.000 0.143 0.000 1.118 20 D CB -2.071 38.810 40.800 0.135 0.000 1.129 20 D HN -0.303 8.138 8.370 0.118 0.000 0.472 21 T N 0.485 115.084 114.554 0.074 0.000 3.265 21 T HA 0.146 4.528 4.350 0.053 0.000 0.263 21 T C -0.684 174.031 174.700 0.025 0.000 0.862 21 T CA 0.458 62.586 62.100 0.047 0.000 0.900 21 T CB 1.786 70.674 68.868 0.034 0.000 1.260 21 T HN 0.152 8.363 8.240 0.075 0.074 0.547 22 G N 1.888 110.698 108.800 0.016 0.000 4.379 22 G HA2 0.258 4.205 3.960 -0.021 0.000 0.290 22 G HA3 0.258 4.206 3.960 -0.020 0.000 0.290 22 G C -0.894 173.981 174.900 -0.042 0.000 1.065 22 G CA -0.584 44.507 45.100 -0.015 0.000 0.833 22 G HN -0.409 7.899 8.290 0.029 0.000 0.512 23 S N 0.541 116.228 115.700 -0.021 0.000 2.603 23 S HA 0.068 4.402 4.470 -0.227 0.000 0.268 23 S C 1.194 175.724 174.600 -0.118 0.000 1.317 23 S CA -0.168 57.968 58.200 -0.107 0.000 1.012 23 S CB 1.046 64.296 63.200 0.084 0.000 0.926 23 S HN -0.558 7.709 8.310 0.031 0.062 0.539 24 T N 4.485 118.898 114.554 -0.235 0.000 2.685 24 T HA -0.483 3.812 4.350 -0.090 0.000 0.268 24 T C 1.893 176.587 174.700 -0.009 0.000 1.034 24 T CA 5.081 67.116 62.100 -0.108 0.000 1.149 24 T CB -0.274 68.536 68.868 -0.095 0.000 0.860 24 T HN 0.432 8.385 8.240 -0.478 0.000 0.449 25 E N -0.034 120.218 120.200 0.086 0.000 2.049 25 E HA -0.390 4.059 4.350 0.164 0.000 0.198 25 E C 2.480 179.070 176.600 -0.017 0.000 1.007 25 E CA 3.397 59.896 56.400 0.165 0.000 0.809 25 E CB -0.568 29.345 29.700 0.354 0.000 0.749 25 E HN 0.373 8.788 8.360 0.107 0.009 0.450 26 V N -0.748 119.150 119.914 -0.027 0.000 2.515 26 V HA -0.413 3.451 4.120 -0.427 0.000 0.250 26 V C 1.661 177.634 176.094 -0.203 0.000 1.058 26 V CA 4.275 66.467 62.300 -0.181 0.000 1.064 26 V CB -0.197 31.599 31.823 -0.045 0.000 0.675 26 V HN -0.664 7.563 8.190 0.062 0.000 0.461 27 Q N 0.587 120.314 119.800 -0.122 0.000 2.123 27 Q HA -0.352 3.920 4.340 -0.114 0.000 0.199 27 Q C 2.371 178.299 176.000 -0.119 0.000 0.966 27 Q CA 3.571 59.307 55.803 -0.110 0.000 0.845 27 Q CB 0.080 28.769 28.738 -0.083 0.000 0.907 27 Q HN -0.204 7.913 8.270 -0.085 0.103 0.439 28 V N 0.426 120.277 119.914 -0.106 0.000 2.548 28 V HA -0.444 3.635 4.120 -0.068 0.000 0.249 28 V C 1.410 177.413 176.094 -0.151 0.000 1.055 28 V CA 3.821 66.070 62.300 -0.086 0.000 1.065 28 V CB -0.636 31.173 31.823 -0.022 0.000 0.681 28 V HN 0.345 8.483 8.190 -0.086 0.000 0.462 29 A N 0.816 123.454 122.820 -0.303 0.000 1.877 29 A HA -0.322 3.766 4.320 -0.386 0.000 0.216 29 A C 1.706 179.107 177.584 -0.305 0.000 1.186 29 A CA 3.543 55.279 52.037 -0.501 0.000 0.620 29 A CB -0.419 17.819 19.000 -1.269 0.000 0.822 29 A HN 0.042 7.907 8.150 -0.313 0.097 0.443 30 L N -3.526 117.548 121.223 -0.247 0.000 2.217 30 L HA -0.118 4.130 4.340 -0.153 0.000 0.211 30 L C 1.792 178.594 176.870 -0.114 0.000 1.107 30 L CA 2.898 57.643 54.840 -0.158 0.000 0.783 30 L CB -0.758 41.222 42.059 -0.131 0.000 0.919 30 L HN 0.044 7.935 8.230 -0.262 0.182 0.442 31 L N -1.897 119.262 121.223 -0.106 0.000 2.056 31 L HA -0.044 4.254 4.340 -0.070 0.000 0.207 31 L C 1.769 178.602 176.870 -0.062 0.000 1.078 31 L CA 2.983 57.778 54.840 -0.075 0.000 0.749 31 L CB -1.461 40.560 42.059 -0.063 0.000 0.901 31 L HN 0.147 8.086 8.230 -0.123 0.217 0.433 32 T N 2.200 116.714 114.554 -0.067 0.000 2.812 32 T HA -0.291 4.043 4.350 -0.027 0.000 0.264 32 T C 1.997 176.671 174.700 -0.044 0.000 1.042 32 T CA 5.656 67.731 62.100 -0.043 0.000 1.140 32 T CB -0.308 68.540 68.868 -0.033 0.000 0.870 32 T HN 0.041 8.120 8.240 -0.089 0.107 0.445 33 L N 0.485 121.669 121.223 -0.065 0.000 2.083 33 L HA -0.384 3.935 4.340 -0.034 0.000 0.209 33 L C 1.649 178.484 176.870 -0.057 0.000 1.083 33 L CA 3.262 58.070 54.840 -0.054 0.000 0.752 33 L CB -0.690 41.329 42.059 -0.067 0.000 0.899 33 L HN 0.407 8.474 8.230 -0.092 0.108 0.433 34 R N -0.270 120.189 120.500 -0.068 0.000 2.073 34 R HA -0.327 3.962 4.340 -0.086 0.000 0.234 34 R C 2.379 178.638 176.300 -0.069 0.000 1.134 34 R CA 3.592 59.646 56.100 -0.076 0.000 0.952 34 R CB -0.144 30.109 30.300 -0.078 0.000 0.850 34 R HN -0.076 8.034 8.270 -0.074 0.116 0.433 35 I N -0.509 120.030 120.570 -0.051 0.000 2.163 35 I HA -0.565 3.577 4.170 -0.047 0.000 0.243 35 I C 1.881 177.975 176.117 -0.038 0.000 1.085 35 I CA 4.473 65.750 61.300 -0.039 0.000 1.347 35 I CB -0.406 37.586 38.000 -0.014 0.000 1.044 35 I HN 0.064 8.178 8.210 -0.048 0.066 0.408 36 N N -0.423 118.261 118.700 -0.028 0.000 2.084 36 N HA -0.321 4.413 4.740 -0.010 0.000 0.190 36 N C 2.196 177.690 175.510 -0.026 0.000 1.030 36 N CA 3.155 56.194 53.050 -0.018 0.000 0.849 36 N CB -0.784 37.697 38.487 -0.010 0.000 1.012 36 N HN -0.002 8.362 8.380 -0.028 0.000 0.423 37 R N 0.464 120.939 120.500 -0.041 0.000 2.081 37 R HA -0.230 4.093 4.340 -0.027 0.000 0.235 37 R C 2.367 178.635 176.300 -0.053 0.000 1.131 37 R CA 2.566 58.637 56.100 -0.049 0.000 0.960 37 R CB -0.309 29.945 30.300 -0.077 0.000 0.856 37 R HN 0.078 8.213 8.270 -0.046 0.107 0.436 38 L N -2.213 118.961 121.223 -0.081 0.000 2.156 38 L HA -0.142 4.145 4.340 -0.088 0.000 0.208 38 L C 2.349 179.190 176.870 -0.048 0.000 1.095 38 L CA 2.771 57.564 54.840 -0.078 0.000 0.770 38 L CB -0.394 41.598 42.059 -0.112 0.000 0.914 38 L HN 0.602 8.671 8.230 -0.084 0.111 0.439 39 S N 0.762 116.420 115.700 -0.070 0.000 2.368 39 S HA -0.324 4.046 4.470 -0.166 0.000 0.224 39 S C 2.104 176.686 174.600 -0.029 0.000 1.029 39 S CA 4.386 62.536 58.200 -0.083 0.000 0.988 39 S CB -0.452 62.720 63.200 -0.048 0.000 0.838 39 S HN 0.273 8.458 8.310 -0.062 0.088 0.462 40 E N -0.456 119.745 120.200 0.002 0.000 2.274 40 E HA -0.260 4.097 4.350 0.011 0.000 0.194 40 E C 0.982 177.612 176.600 0.051 0.000 0.996 40 E CA 2.089 58.502 56.400 0.021 0.000 0.840 40 E CB -0.185 29.529 29.700 0.022 0.000 0.772 40 E HN -0.505 7.853 8.360 -0.003 0.000 0.491 41 H N -0.264 118.760 119.070 -0.077 0.000 2.333 41 H HA -0.176 4.344 4.556 -0.060 0.000 0.302 41 H C 1.452 176.732 175.328 -0.081 0.000 1.075 41 H CA 3.374 59.357 56.048 -0.109 0.000 1.348 41 H CB 1.196 30.836 29.762 -0.202 0.000 1.393 41 H HN -0.474 7.715 8.280 0.102 0.153 0.509 42 L N -2.167 119.012 121.223 -0.074 0.000 2.275 42 L HA -0.164 4.105 4.340 -0.119 0.000 0.215 42 L C 0.890 177.728 176.870 -0.053 0.000 1.119 42 L CA 1.922 56.704 54.840 -0.096 0.000 0.790 42 L CB -0.345 41.642 42.059 -0.120 0.000 0.919 42 L HN 0.180 8.298 8.230 -0.005 0.110 0.443 43 K N -3.453 116.929 120.400 -0.031 0.000 2.525 43 K HA -0.205 4.104 4.320 -0.018 0.000 0.192 43 K C 0.157 176.748 176.600 -0.015 0.000 1.029 43 K CA 1.618 57.896 56.287 -0.016 0.000 1.029 43 K CB -0.169 32.329 32.500 -0.002 0.000 0.814 43 K HN -0.621 7.471 8.250 -0.024 0.143 0.503 44 V N -2.147 117.759 119.914 -0.014 0.000 3.137 44 V HA 0.038 4.146 4.120 -0.020 0.000 0.236 44 V C 0.350 176.423 176.094 -0.034 0.000 1.260 44 V CA 1.078 63.373 62.300 -0.009 0.000 1.244 44 V CB 2.055 33.895 31.823 0.028 0.000 1.016 44 V HN -0.471 7.492 8.190 -0.024 0.213 0.477 45 H N 2.890 121.820 119.070 -0.232 0.000 3.356 45 H HA -0.036 4.397 4.556 -0.205 0.000 0.260 45 H C 0.412 175.627 175.328 -0.189 0.000 1.570 45 H CA 1.085 56.987 56.048 -0.243 0.000 1.547 45 H CB -1.437 28.101 29.762 -0.374 0.000 1.774 45 H HN 0.275 8.463 8.280 0.038 0.114 0.542 46 K N 3.340 123.663 120.400 -0.128 0.000 2.426 46 K HA 0.059 4.264 4.320 -0.192 0.000 0.193 46 K C 0.279 176.753 176.600 -0.210 0.000 1.028 46 K CA 1.772 57.960 56.287 -0.165 0.000 1.047 46 K CB 0.196 32.629 32.500 -0.111 0.000 0.821 46 K HN -0.119 8.012 8.250 -0.151 0.029 0.513 47 K N -3.568 116.745 120.400 -0.144 0.000 2.426 47 K HA 0.010 4.345 4.320 0.026 0.000 0.193 47 K C -0.849 175.763 176.600 0.020 0.000 1.028 47 K CA 0.242 56.500 56.287 -0.048 0.000 1.047 47 K CB -0.223 32.228 32.500 -0.081 0.000 0.821 47 K HN -0.121 7.955 8.250 -0.176 0.069 0.513 48 D N 2.284 122.663 120.400 -0.035 0.000 2.518 48 D HA 0.260 4.974 4.640 0.123 0.000 0.230 48 D C -0.967 175.325 176.300 -0.014 0.000 1.138 48 D CA -0.504 53.527 54.000 0.052 0.000 0.964 48 D CB -0.446 40.421 40.800 0.111 0.000 1.011 48 D HN -0.612 7.527 8.370 -0.096 0.173 0.517 49 H N 2.350 121.463 119.070 0.071 0.000 2.639 49 H HA -0.050 4.510 4.556 0.006 0.000 0.373 49 H C 0.317 175.712 175.328 0.112 0.000 1.372 49 H CA 1.623 57.686 56.048 0.024 0.000 1.448 49 H CB 1.018 30.746 29.762 -0.058 0.000 1.544 49 H HN -0.430 8.022 8.280 0.287 0.000 0.615 50 H N -5.394 113.781 119.070 0.176 0.000 2.862 50 H HA -0.245 4.373 4.556 0.104 0.000 0.290 50 H C -1.012 174.381 175.328 0.108 0.000 1.211 50 H CA 0.007 56.124 56.048 0.115 0.000 1.140 50 H CB -1.324 28.494 29.762 0.093 0.000 1.341 50 H HN 0.535 8.790 8.280 -0.042 0.000 0.392 51 S N -1.813 113.994 115.700 0.180 0.000 2.559 51 S HA -0.197 4.341 4.470 0.115 0.000 0.282 51 S C 0.491 175.268 174.600 0.294 0.000 1.336 51 S CA 1.993 60.298 58.200 0.175 0.000 1.037 51 S CB 0.411 63.705 63.200 0.156 0.000 0.853 51 S HN -0.254 8.112 8.310 0.127 0.020 0.523 52 H N -1.790 117.305 119.070 0.042 0.000 2.999 52 H HA -0.285 4.286 4.556 0.025 0.000 0.262 52 H C 0.606 175.956 175.328 0.037 0.000 1.240 52 H CA 1.098 57.166 56.048 0.033 0.000 1.115 52 H CB -1.201 28.577 29.762 0.027 0.000 1.274 52 H HN 0.472 8.745 8.280 -0.011 0.000 0.358 53 R N -0.352 120.220 120.500 0.119 0.000 2.162 53 R HA -0.351 4.051 4.340 0.103 0.000 0.245 53 R C 1.387 177.721 176.300 0.056 0.000 1.129 53 R CA 3.044 59.196 56.100 0.087 0.000 0.940 53 R CB -0.196 30.144 30.300 0.066 0.000 0.875 53 R HN 0.387 8.682 8.270 0.102 0.036 0.437 54 G N -6.052 102.769 108.800 0.034 0.000 3.453 54 G HA2 0.327 4.299 3.960 0.020 0.000 0.263 54 G HA3 0.327 4.288 3.960 0.001 0.000 0.263 54 G C -0.737 174.174 174.900 0.018 0.000 1.060 54 G CA -0.335 44.775 45.100 0.017 0.000 0.793 54 G HN -0.051 8.254 8.290 0.025 0.000 0.532 55 L N 1.627 122.874 121.223 0.041 0.000 2.341 55 L HA -0.002 4.347 4.340 0.014 0.000 0.214 55 L C 0.640 177.558 176.870 0.080 0.000 1.115 55 L CA 1.356 56.225 54.840 0.048 0.000 0.820 55 L CB 0.074 42.156 42.059 0.038 0.000 0.944 55 L HN -0.414 7.641 8.230 0.064 0.214 0.452 56 L N -0.783 120.494 121.223 0.089 0.000 2.093 56 L HA -0.440 3.944 4.340 0.073 0.000 0.208 56 L C 2.009 178.900 176.870 0.035 0.000 1.085 56 L CA 3.391 58.270 54.840 0.066 0.000 0.755 56 L CB -0.588 41.506 42.059 0.059 0.000 0.904 56 L HN -0.604 7.649 8.230 0.095 0.033 0.435 57 M N -0.681 118.934 119.600 0.024 0.000 2.086 57 M HA -0.445 4.038 4.480 0.005 0.000 0.261 57 M C 1.653 177.954 176.300 0.002 0.000 1.067 57 M CA 3.684 58.989 55.300 0.007 0.000 1.116 57 M CB -0.059 32.540 32.600 -0.001 0.000 1.348 57 M HN -0.554 7.753 8.290 0.029 0.000 0.407 58 M N -1.138 118.465 119.600 0.004 0.000 2.132 58 M HA -0.356 4.116 4.480 -0.013 0.000 0.263 58 M C 2.646 178.952 176.300 0.010 0.000 1.065 58 M CA 3.871 59.170 55.300 -0.002 0.000 1.122 58 M CB 0.185 32.779 32.600 -0.009 0.000 1.365 58 M HN -0.670 7.625 8.290 0.009 0.000 0.411 59 V N -0.753 119.176 119.914 0.026 0.000 2.407 59 V HA -0.527 3.612 4.120 0.031 0.000 0.248 59 V C 1.982 178.090 176.094 0.024 0.000 1.055 59 V CA 4.242 66.561 62.300 0.032 0.000 1.049 59 V CB -0.474 31.377 31.823 0.047 0.000 0.662 59 V HN 0.378 8.589 8.190 0.034 0.000 0.455 60 G N -1.755 107.056 108.800 0.018 0.000 2.402 60 G HA2 -0.322 3.647 3.960 0.015 0.000 0.216 60 G HA3 -0.322 3.642 3.960 0.008 0.000 0.216 60 G C 1.060 175.964 174.900 0.007 0.000 1.162 60 G CA 1.903 47.010 45.100 0.012 0.000 0.777 60 G HN 0.086 8.202 8.290 0.019 0.185 0.539 61 Q N 0.938 120.736 119.800 -0.002 0.000 2.297 61 Q HA -0.294 4.033 4.340 -0.022 0.000 0.204 61 Q C 2.465 178.467 176.000 0.005 0.000 0.962 61 Q CA 2.718 58.513 55.803 -0.014 0.000 0.879 61 Q CB -0.123 28.596 28.738 -0.032 0.000 0.947 61 Q HN 0.024 8.209 8.270 -0.002 0.083 0.462 62 R N -0.654 119.856 120.500 0.017 0.000 2.119 62 R HA -0.282 4.081 4.340 0.038 0.000 0.222 62 R C 1.735 178.069 176.300 0.056 0.000 1.088 62 R CA 2.988 59.109 56.100 0.035 0.000 0.984 62 R CB 0.034 30.351 30.300 0.029 0.000 0.884 62 R HN -0.038 8.104 8.270 0.014 0.136 0.447 63 R N -4.152 116.376 120.500 0.046 0.000 2.210 63 R HA -0.018 4.366 4.340 0.074 0.000 0.203 63 R C 2.179 178.513 176.300 0.057 0.000 1.010 63 R CA 1.880 58.014 56.100 0.056 0.000 1.008 63 R CB -0.290 30.036 30.300 0.042 0.000 0.923 63 R HN -0.479 7.718 8.270 0.034 0.094 0.469 64 R N 0.284 120.810 120.500 0.042 0.000 2.115 64 R HA -0.160 4.204 4.340 0.040 0.000 0.226 64 R C 1.712 178.057 176.300 0.075 0.000 1.100 64 R CA 2.356 58.479 56.100 0.039 0.000 0.980 64 R CB 0.118 30.421 30.300 0.005 0.000 0.875 64 R HN -0.145 8.057 8.270 0.031 0.086 0.445 65 L N -0.591 120.686 121.223 0.089 0.000 2.189 65 L HA -0.297 4.147 4.340 0.174 0.000 0.214 65 L C 1.006 178.003 176.870 0.211 0.000 1.097 65 L CA 2.589 57.523 54.840 0.157 0.000 0.764 65 L CB -0.461 41.681 42.059 0.137 0.000 0.900 65 L HN -0.389 7.760 8.230 0.066 0.122 0.436 66 L N -1.413 119.913 121.223 0.172 0.000 1.951 66 L HA -0.446 4.046 4.340 0.253 0.000 0.222 66 L C 1.452 178.350 176.870 0.047 0.000 1.078 66 L CA 3.308 58.232 54.840 0.140 0.000 0.778 66 L CB -0.466 41.644 42.059 0.085 0.000 0.893 66 L HN -0.840 7.439 8.230 0.141 0.036 0.436 67 R N -4.372 116.159 120.500 0.052 0.000 2.323 67 R HA -0.268 4.053 4.340 -0.032 0.000 0.198 67 R C 0.724 177.080 176.300 0.093 0.000 0.988 67 R CA 1.913 58.031 56.100 0.031 0.000 1.041 67 R CB -0.284 30.035 30.300 0.032 0.000 0.926 67 R HN -0.343 7.968 8.270 0.068 0.000 0.476 68 Y N -0.105 120.204 120.300 0.015 0.000 2.439 68 Y HA -0.113 4.446 4.550 0.014 0.000 0.281 68 Y C 0.564 176.492 175.900 0.047 0.000 1.145 68 Y CA 2.505 60.620 58.100 0.025 0.000 1.252 68 Y CB 1.533 40.008 38.460 0.024 0.000 1.271 68 Y HN -0.557 7.645 8.280 0.224 0.212 0.516 69 L N -0.194 121.119 121.223 0.150 0.000 2.012 69 L HA -0.439 3.909 4.340 0.014 0.000 0.210 69 L C 1.668 178.579 176.870 0.069 0.000 1.073 69 L CA 3.414 58.320 54.840 0.109 0.000 0.748 69 L CB 0.055 42.269 42.059 0.259 0.000 0.891 69 L HN 0.355 8.677 8.230 0.332 0.108 0.431 70 Q N -3.053 116.797 119.800 0.083 0.000 2.172 70 Q HA -0.330 4.204 4.340 0.129 -0.117 0.200 70 Q C 2.370 178.336 176.000 -0.056 0.000 0.964 70 Q CA 2.633 58.436 55.803 0.001 0.000 0.855 70 Q CB -0.169 28.381 28.738 -0.312 0.000 0.918 70 Q HN -0.668 7.661 8.270 0.099 0.000 0.444 71 R N -1.496 118.952 120.500 -0.086 0.000 2.075 71 R HA -0.186 4.109 4.340 -0.076 0.000 0.226 71 R C 1.873 178.108 176.300 -0.109 0.000 1.114 71 R CA 2.442 58.486 56.100 -0.093 0.000 0.972 71 R CB -0.133 30.114 30.300 -0.087 0.000 0.869 71 R HN -0.147 7.950 8.270 -0.081 0.125 0.437 72 E N -2.936 117.156 120.200 -0.181 0.000 2.502 72 E HA 0.016 4.286 4.350 -0.132 0.000 0.194 72 E C -1.075 175.487 176.600 -0.064 0.000 1.062 72 E CA 0.550 56.848 56.400 -0.169 0.000 0.867 72 E CB -0.017 29.484 29.700 -0.332 0.000 0.888 72 E HN -0.495 7.722 8.360 -0.239 0.000 0.510 73 D N -2.614 117.767 120.400 -0.032 0.000 2.087 73 D HA 0.120 4.762 4.640 0.005 0.000 0.161 73 D C -1.964 174.360 176.300 0.040 0.000 1.196 73 D CA -1.274 52.734 54.000 0.013 0.000 0.916 73 D CB 1.267 42.093 40.800 0.045 0.000 2.216 73 D HN -0.949 7.314 8.370 -0.046 0.079 0.512 74 P HA 0.006 4.570 4.420 0.059 -0.109 0.220 74 P C 0.873 178.232 177.300 0.099 0.000 1.148 74 P CA 1.691 64.825 63.100 0.057 0.000 0.803 74 P CB 0.957 32.673 31.700 0.027 0.000 0.782 75 E N -1.377 118.862 120.200 0.065 0.000 2.072 75 E HA -0.181 4.204 4.350 0.058 0.000 0.190 75 E C 2.619 179.262 176.600 0.072 0.000 0.982 75 E CA 2.464 58.897 56.400 0.055 0.000 0.803 75 E CB -0.723 28.989 29.700 0.019 0.000 0.755 75 E HN -0.013 8.538 8.360 0.044 -0.165 0.453 76 R N -1.514 119.038 120.500 0.087 0.000 2.152 76 R HA -0.198 4.193 4.340 0.085 0.000 0.232 76 R C 2.417 178.800 176.300 0.139 0.000 1.117 76 R CA 1.334 57.500 56.100 0.111 0.000 0.981 76 R CB -0.972 29.416 30.300 0.147 0.000 0.870 76 R HN 0.120 8.790 8.270 0.076 -0.355 0.451 77 Y N 1.570 121.895 120.300 0.041 0.000 2.060 77 Y HA -0.389 4.195 4.550 0.056 0.000 0.276 77 Y C 0.993 176.919 175.900 0.043 0.000 1.127 77 Y CA 3.514 61.641 58.100 0.044 0.000 1.104 77 Y CB -0.208 38.270 38.460 0.029 0.000 0.983 77 Y HN -0.614 7.695 8.280 0.243 0.116 0.483 78 R N -2.472 118.020 120.500 -0.014 0.000 2.148 78 R HA -0.377 3.754 4.340 -0.348 0.000 0.227 78 R C 2.344 178.589 176.300 -0.093 0.000 1.103 78 R CA 2.768 58.795 56.100 -0.121 0.000 0.983 78 R CB -0.388 29.940 30.300 0.047 0.000 0.874 78 R HN -0.630 7.780 8.270 0.233 0.000 0.451 79 A N -0.826 121.974 122.820 -0.033 0.000 2.030 79 A HA 0.033 4.328 4.320 -0.041 0.000 0.215 79 A C 1.534 179.108 177.584 -0.016 0.000 1.164 79 A CA 2.063 54.084 52.037 -0.027 0.000 0.697 79 A CB -0.238 18.755 19.000 -0.012 0.000 0.827 79 A HN 0.651 8.680 8.150 0.007 0.125 0.457 80 L N -0.122 121.106 121.223 0.007 0.000 2.240 80 L HA -0.095 4.309 4.340 0.108 0.000 0.211 80 L C 1.018 177.902 176.870 0.024 0.000 1.106 80 L CA 2.519 57.399 54.840 0.067 0.000 0.793 80 L CB 0.351 42.481 42.059 0.118 0.000 0.927 80 L HN -0.202 7.923 8.230 0.001 0.106 0.446 81 I N -3.651 116.864 120.570 -0.092 0.000 2.617 81 I HA -0.225 3.911 4.170 -0.055 0.000 0.256 81 I C 1.108 177.185 176.117 -0.067 0.000 1.167 81 I CA 2.927 64.157 61.300 -0.118 0.000 1.469 81 I CB -0.929 36.899 38.000 -0.287 0.000 1.098 81 I HN -0.372 7.723 8.210 -0.150 0.024 0.436 82 E N 1.077 121.237 120.200 -0.067 0.000 2.047 82 E HA -0.318 4.003 4.350 -0.048 0.000 0.191 82 E C 2.160 178.735 176.600 -0.042 0.000 0.987 82 E CA 2.858 59.227 56.400 -0.052 0.000 0.799 82 E CB -0.472 29.195 29.700 -0.056 0.000 0.752 82 E HN -0.460 7.749 8.360 -0.085 0.099 0.449 83 K N -1.607 118.768 120.400 -0.041 0.000 2.026 83 K HA -0.288 3.911 4.320 -0.201 0.000 0.208 83 K C 2.708 179.351 176.600 0.072 0.000 1.048 83 K CA 2.557 58.782 56.287 -0.102 0.000 0.929 83 K CB 0.080 32.474 32.500 -0.176 0.000 0.713 83 K HN -0.259 7.794 8.250 -0.028 0.180 0.439 84 L N -4.071 117.278 121.223 0.209 0.000 2.083 84 L HA -0.225 4.334 4.340 0.366 0.000 0.209 84 L C 1.124 178.059 176.870 0.109 0.000 1.083 84 L CA 1.626 56.599 54.840 0.222 0.000 0.752 84 L CB 0.512 42.653 42.059 0.135 0.000 0.899 84 L HN 0.049 8.272 8.230 0.170 0.109 0.433 85 G N -3.692 105.138 108.800 0.049 0.000 2.392 85 G HA2 -0.316 3.648 3.960 0.006 0.000 0.215 85 G HA3 -0.316 3.663 3.960 0.032 0.000 0.215 85 G C -0.414 174.493 174.900 0.013 0.000 1.097 85 G CA -0.215 44.899 45.100 0.023 0.000 0.840 85 G HN -0.574 7.724 8.290 0.036 0.013 0.492 86 I N -2.097 118.472 120.570 -0.002 0.000 3.860 86 I HA -0.101 4.071 4.170 0.003 0.000 0.319 86 I C 0.498 176.605 176.117 -0.017 0.000 1.279 86 I CA -0.084 61.210 61.300 -0.010 0.000 1.220 86 I CB -0.089 37.894 38.000 -0.029 0.000 1.027 86 I HN 0.567 8.667 8.210 -0.010 0.104 0.428 87 R N -0.877 119.611 120.500 -0.021 0.000 2.148 87 R HA -0.065 4.262 4.340 -0.021 0.000 0.223 87 R C 0.308 176.605 176.300 -0.006 0.000 1.088 87 R CA 0.201 56.290 56.100 -0.018 0.000 0.985 87 R CB 0.424 30.710 30.300 -0.022 0.000 0.880 87 R HN -0.121 8.069 8.270 -0.020 0.068 0.451 88 G N 0.000 108.799 108.800 -0.002 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 88 G CA 0.000 45.102 45.100 0.003 0.000 0.502 88 G HN 0.000 8.253 8.290 -0.004 0.035 0.925