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 1wxm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGTV KVYLPNKQRT VVTVRDGMSV YDSLDKALKV RGLNQDCCVV DATA SEQUENCE YRLIKGRKTV TAWDTAIAPL DGEELIVEVL SGPSSG 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 3.994 3.960 0.056 0.000 0.244 1 G C 0.000 174.931 174.900 0.051 0.000 0.946 1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 2 S N 0.283 116.004 115.700 0.034 0.000 2.885 2 S HA 0.001 4.486 4.470 0.025 0.000 0.334 2 S C -0.451 174.167 174.600 0.030 0.000 1.224 2 S CA 1.006 59.222 58.200 0.027 0.000 1.080 2 S CB 0.398 63.610 63.200 0.020 0.000 0.801 2 S HN -0.164 8.163 8.310 0.028 0.000 0.510 3 S N 5.691 121.407 115.700 0.026 0.000 2.397 3 S HA 0.009 4.491 4.470 0.020 0.000 0.190 3 S C -0.449 174.160 174.600 0.015 0.000 1.100 3 S CA 0.229 58.442 58.200 0.022 0.000 1.150 3 S CB 0.934 64.151 63.200 0.028 0.000 1.302 3 S HN 0.077 8.401 8.310 0.025 0.000 0.417 4 G N 2.807 111.614 108.800 0.011 0.000 3.008 4 G HA2 0.047 4.012 3.960 0.008 0.000 0.272 4 G HA3 0.047 4.011 3.960 0.007 0.000 0.272 4 G C -0.996 173.907 174.900 0.005 0.000 0.764 4 G CA 0.006 45.110 45.100 0.008 0.000 2.029 4 G HN 0.239 8.536 8.290 0.012 0.000 0.587 5 S N 2.751 118.453 115.700 0.003 0.000 2.614 5 S HA 0.134 4.604 4.470 0.000 0.000 0.288 5 S C -0.984 173.614 174.600 -0.003 0.000 1.137 5 S CA 0.130 58.330 58.200 -0.000 0.000 0.992 5 S CB 1.451 64.650 63.200 -0.002 0.000 1.026 5 S HN -0.340 7.939 8.310 0.004 0.033 0.486 6 S N 4.934 120.632 115.700 -0.003 0.000 2.707 6 S HA 0.210 4.677 4.470 -0.006 0.000 0.303 6 S C -0.475 174.122 174.600 -0.005 0.000 1.132 6 S CA 0.185 58.382 58.200 -0.004 0.000 1.046 6 S CB 0.940 64.139 63.200 -0.002 0.000 1.004 6 S HN 0.174 8.483 8.310 -0.002 0.000 0.483 7 G N 3.246 112.041 108.800 -0.007 0.000 2.791 7 G HA2 0.045 4.002 3.960 -0.005 0.000 0.158 7 G HA3 0.045 4.001 3.960 -0.008 0.000 0.158 7 G C -1.385 173.510 174.900 -0.009 0.000 1.193 7 G CA 0.739 45.835 45.100 -0.007 0.000 1.032 7 G HN 0.158 8.442 8.290 -0.009 0.000 0.557 8 G N 1.565 110.359 108.800 -0.009 0.000 4.662 8 G HA2 0.365 4.319 3.960 -0.009 0.000 0.328 8 G HA3 0.365 4.320 3.960 -0.008 0.000 0.328 8 G C -1.657 173.235 174.900 -0.013 0.000 1.451 8 G CA 0.148 45.242 45.100 -0.010 0.000 1.154 8 G HN 0.137 8.422 8.290 -0.009 0.000 0.547 9 T N -1.300 113.243 114.554 -0.018 0.000 2.762 9 T HA 0.494 4.935 4.350 -0.023 -0.105 0.301 9 T C -1.968 172.711 174.700 -0.034 0.000 1.299 9 T CA -0.832 61.253 62.100 -0.025 0.000 1.005 9 T CB 3.509 72.361 68.868 -0.026 0.000 1.377 9 T HN -0.778 7.451 8.240 -0.018 0.000 0.504 10 V N -0.992 118.894 119.914 -0.047 0.000 2.971 10 V HA 0.241 4.323 4.120 -0.065 0.000 0.309 10 V C -1.943 174.089 176.094 -0.103 0.000 1.130 10 V CA -1.080 61.180 62.300 -0.067 0.000 0.964 10 V CB 4.911 36.701 31.823 -0.055 0.000 1.029 10 V HN 0.873 8.936 8.190 -0.046 0.099 0.427 11 K N 4.775 125.079 120.400 -0.159 0.000 2.183 11 K HA 0.250 4.447 4.320 -0.204 0.000 0.274 11 K C -1.710 174.682 176.600 -0.346 0.000 1.009 11 K CA -0.300 55.826 56.287 -0.267 0.000 0.888 11 K CB 1.321 33.613 32.500 -0.347 0.000 1.078 11 K HN 0.163 8.323 8.250 -0.151 0.000 0.459 12 V N 3.372 123.110 119.914 -0.294 0.000 2.409 12 V HA 0.297 4.427 4.120 -0.210 -0.137 0.291 12 V C -1.034 174.951 176.094 -0.181 0.000 1.020 12 V CA -1.580 60.595 62.300 -0.210 0.000 0.848 12 V CB 1.826 33.596 31.823 -0.089 0.000 0.990 12 V HN 0.774 8.710 8.190 -0.230 0.116 0.430 13 Y N 7.625 127.925 120.300 -0.001 0.000 2.425 13 Y HA 0.219 4.890 4.550 0.007 -0.116 0.347 13 Y C -0.821 175.079 175.900 -0.001 0.000 0.976 13 Y CA -1.234 56.870 58.100 0.006 0.000 1.190 13 Y CB -0.590 37.881 38.460 0.018 0.000 1.136 13 Y HN 0.682 8.955 8.280 -0.012 0.000 0.517 14 L N 3.767 125.090 121.223 0.166 0.000 2.439 14 L HA 0.325 4.798 4.340 0.070 -0.091 0.259 14 L C -0.415 176.505 176.870 0.083 0.000 1.129 14 L CA -2.185 52.709 54.840 0.091 0.000 0.803 14 L CB 0.317 42.411 42.059 0.059 0.000 1.161 14 L HN 0.641 8.866 8.230 0.175 0.110 0.462 15 P HA -0.018 4.436 4.420 0.057 0.000 0.241 15 P C -0.652 176.673 177.300 0.040 0.000 1.191 15 P CA 1.283 64.413 63.100 0.051 0.000 0.771 15 P CB 0.201 31.929 31.700 0.047 0.000 0.929 16 N N -0.857 117.867 118.700 0.039 0.000 2.466 16 N HA -0.037 4.718 4.740 0.026 0.000 0.251 16 N C -0.874 174.656 175.510 0.033 0.000 1.164 16 N CA -0.369 52.700 53.050 0.031 0.000 0.888 16 N CB -0.890 37.613 38.487 0.026 0.000 1.177 16 N HN -0.026 8.319 8.380 0.044 0.062 0.498 17 K N -4.868 115.552 120.400 0.033 0.000 2.914 17 K HA -0.462 3.868 4.320 0.016 0.000 0.253 17 K C -2.088 174.540 176.600 0.046 0.000 0.986 17 K CA 1.311 57.614 56.287 0.026 0.000 0.730 17 K CB -2.099 30.408 32.500 0.013 0.000 1.228 17 K HN -0.506 7.663 8.250 0.033 0.101 0.483 18 Q N -3.155 116.686 119.800 0.069 0.000 2.445 18 Q HA 0.141 4.527 4.340 0.076 0.000 0.281 18 Q C -1.956 174.125 176.000 0.135 0.000 1.101 18 Q CA -1.269 54.583 55.803 0.081 0.000 0.833 18 Q CB 3.897 32.666 28.738 0.050 0.000 1.416 18 Q HN -0.797 7.485 8.270 0.070 0.030 0.451 19 R N -1.930 118.638 120.500 0.113 0.000 2.740 19 R HA 1.036 5.612 4.340 0.110 -0.170 0.273 19 R C -1.516 174.792 176.300 0.013 0.000 0.998 19 R CA -1.597 54.559 56.100 0.093 0.000 0.900 19 R CB 3.097 33.477 30.300 0.133 0.000 1.223 19 R HN -0.032 8.285 8.270 0.080 0.000 0.466 20 T N 1.981 116.513 114.554 -0.035 0.000 2.952 20 T HA 0.215 4.549 4.350 -0.026 0.000 0.305 20 T C -1.638 173.021 174.700 -0.069 0.000 1.064 20 T CA -1.451 60.626 62.100 -0.039 0.000 1.008 20 T CB 1.533 70.387 68.868 -0.023 0.000 1.078 20 T HN 0.803 8.886 8.240 -0.069 0.115 0.459 21 V N 7.621 127.501 119.914 -0.056 0.000 2.465 21 V HA 0.700 4.992 4.120 -0.085 -0.223 0.279 21 V C -0.289 175.778 176.094 -0.045 0.000 1.045 21 V CA -1.386 60.878 62.300 -0.060 0.000 0.938 21 V CB 0.217 32.011 31.823 -0.049 0.000 0.986 21 V HN 0.297 8.463 8.190 -0.040 0.000 0.467 22 V N 5.255 125.141 119.914 -0.046 0.000 3.046 22 V HA 0.244 4.348 4.120 -0.027 0.000 0.316 22 V C -1.251 174.827 176.094 -0.027 0.000 1.104 22 V CA -2.254 60.026 62.300 -0.032 0.000 1.006 22 V CB 3.270 35.075 31.823 -0.030 0.000 1.058 22 V HN 0.930 8.975 8.190 -0.058 0.110 0.440 23 T N 3.764 118.307 114.554 -0.018 0.000 2.889 23 T HA 0.038 4.379 4.350 -0.016 0.000 0.291 23 T C -0.092 174.602 174.700 -0.010 0.000 0.995 23 T CA 0.927 63.019 62.100 -0.014 0.000 1.092 23 T CB 0.874 69.736 68.868 -0.009 0.000 0.954 23 T HN 0.165 8.396 8.240 -0.016 0.000 0.506 24 V N 6.290 126.198 119.914 -0.010 0.000 2.389 24 V HA -0.099 4.018 4.120 -0.006 0.000 0.264 24 V C -0.663 175.430 176.094 -0.001 0.000 1.049 24 V CA 0.650 62.946 62.300 -0.006 0.000 0.932 24 V CB -0.257 31.560 31.823 -0.009 0.000 1.011 24 V HN -0.196 7.988 8.190 -0.011 0.000 0.475 25 R N 6.589 127.091 120.500 0.003 0.000 2.732 25 R HA 0.273 4.616 4.340 0.004 0.000 0.278 25 R C -1.267 175.039 176.300 0.009 0.000 0.976 25 R CA -1.673 54.431 56.100 0.007 0.000 0.963 25 R CB 2.494 32.800 30.300 0.010 0.000 1.150 25 R HN 0.104 8.377 8.270 0.005 0.000 0.478 26 D N 1.158 121.563 120.400 0.009 0.000 2.772 26 D HA 0.125 4.771 4.640 0.010 0.000 0.273 26 D C -0.887 175.421 176.300 0.013 0.000 1.233 26 D CA -0.638 53.368 54.000 0.010 0.000 0.984 26 D CB -1.215 39.589 40.800 0.007 0.000 1.000 26 D HN 0.243 8.617 8.370 0.008 0.000 0.514 27 G N 0.436 109.246 108.800 0.017 0.000 4.309 27 G HA2 -0.137 3.834 3.960 0.018 0.000 0.201 27 G HA3 -0.137 3.835 3.960 0.019 0.000 0.201 27 G C -0.850 174.068 174.900 0.030 0.000 1.024 27 G CA 0.457 45.569 45.100 0.021 0.000 1.007 27 G HN -0.492 7.774 8.290 0.020 0.036 0.348 28 M N 0.172 119.792 119.600 0.034 0.000 2.198 28 M HA 0.043 4.555 4.480 0.055 0.000 0.292 28 M C -0.555 175.783 176.300 0.063 0.000 1.150 28 M CA 1.070 56.401 55.300 0.051 0.000 1.168 28 M CB 1.049 33.678 32.600 0.048 0.000 1.388 28 M HN -0.329 7.978 8.290 0.028 0.000 0.447 29 S N -1.407 114.352 115.700 0.097 0.000 2.718 29 S HA 0.146 4.668 4.470 0.087 0.000 0.292 29 S C 0.622 175.310 174.600 0.147 0.000 1.125 29 S CA -1.543 56.729 58.200 0.121 0.000 1.013 29 S CB 2.620 65.912 63.200 0.154 0.000 1.192 29 S HN -0.118 8.261 8.310 0.116 0.000 0.535 30 V N -0.352 119.670 119.914 0.180 0.000 2.591 30 V HA -0.309 3.883 4.120 0.120 0.000 0.249 30 V C 1.133 177.439 176.094 0.353 0.000 1.053 30 V CA 4.089 66.504 62.300 0.192 0.000 1.068 30 V CB 0.161 32.044 31.823 0.100 0.000 0.689 30 V HN -0.097 8.199 8.190 0.176 0.000 0.462 31 Y N 1.490 121.984 120.300 0.324 0.000 2.089 31 Y HA -0.571 4.237 4.550 0.430 0.000 0.282 31 Y C 1.336 177.295 175.900 0.099 0.000 1.139 31 Y CA 4.308 62.573 58.100 0.276 0.000 1.123 31 Y CB 0.001 38.561 38.460 0.167 0.000 0.980 31 Y HN -0.580 8.016 8.280 0.527 0.000 0.493 32 D N -3.206 117.350 120.400 0.260 0.000 2.309 32 D HA -0.275 4.347 4.640 -0.029 0.000 0.212 32 D C 2.259 178.560 176.300 0.001 0.000 0.968 32 D CA 2.904 56.959 54.000 0.093 0.000 0.882 32 D CB -0.810 40.091 40.800 0.168 0.000 0.918 32 D HN -0.542 8.096 8.370 0.446 0.000 0.503 33 S N -0.592 115.134 115.700 0.042 0.000 2.339 33 S HA -0.148 4.328 4.470 0.009 0.000 0.213 33 S C 1.329 175.929 174.600 -0.000 0.000 1.033 33 S CA 2.828 61.044 58.200 0.025 0.000 0.950 33 S CB 0.582 63.812 63.200 0.050 0.000 0.893 33 S HN -0.846 7.427 8.310 0.111 0.103 0.492 34 L N 0.897 122.150 121.223 0.051 0.000 2.456 34 L HA -0.195 4.163 4.340 0.030 0.000 0.224 34 L C 0.997 177.820 176.870 -0.078 0.000 1.148 34 L CA 1.367 56.243 54.840 0.059 0.000 0.825 34 L CB -1.367 40.851 42.059 0.265 0.000 0.937 34 L HN 0.665 8.848 8.230 0.129 0.125 0.450 35 D N 0.585 120.856 120.400 -0.216 0.000 2.242 35 D HA -0.464 3.799 4.640 -0.568 0.036 0.193 35 D C 2.096 178.268 176.300 -0.213 0.000 1.005 35 D CA 4.051 57.824 54.000 -0.379 0.000 0.856 35 D CB -0.213 40.338 40.800 -0.415 0.000 1.001 35 D HN 0.523 8.723 8.370 -0.187 0.058 0.452 36 K N -1.152 119.165 120.400 -0.138 0.000 2.032 36 K HA -0.294 3.970 4.320 -0.094 0.000 0.209 36 K C 2.167 178.725 176.600 -0.070 0.000 1.048 36 K CA 2.524 58.758 56.287 -0.089 0.000 0.927 36 K CB -0.642 31.821 32.500 -0.061 0.000 0.712 36 K HN -0.171 8.004 8.250 -0.125 0.000 0.441 37 A N -2.764 120.023 122.820 -0.055 0.000 2.009 37 A HA -0.211 4.094 4.320 -0.026 0.000 0.222 37 A C 1.552 179.117 177.584 -0.032 0.000 1.175 37 A CA 2.603 54.621 52.037 -0.031 0.000 0.651 37 A CB -0.767 18.226 19.000 -0.012 0.000 0.815 37 A HN -0.373 7.744 8.150 -0.055 0.000 0.459 38 L N -3.984 117.202 121.223 -0.062 0.000 2.185 38 L HA -0.025 4.293 4.340 -0.036 0.000 0.198 38 L C 2.263 179.092 176.870 -0.067 0.000 1.079 38 L CA 2.064 56.864 54.840 -0.067 0.000 0.780 38 L CB 0.223 42.213 42.059 -0.116 0.000 0.955 38 L HN -0.396 7.614 8.230 -0.093 0.165 0.462 39 K N -0.123 120.223 120.400 -0.090 0.000 2.077 39 K HA -0.338 3.940 4.320 -0.071 0.000 0.213 39 K C 2.528 179.100 176.600 -0.047 0.000 1.051 39 K CA 2.184 58.428 56.287 -0.072 0.000 0.929 39 K CB -1.136 31.315 32.500 -0.081 0.000 0.715 39 K HN 0.098 8.276 8.250 -0.121 0.000 0.451 40 V N -1.910 117.978 119.914 -0.042 0.000 2.418 40 V HA -0.379 3.725 4.120 -0.026 0.000 0.258 40 V C 1.203 177.284 176.094 -0.021 0.000 1.088 40 V CA 2.665 64.948 62.300 -0.028 0.000 1.091 40 V CB 0.309 32.118 31.823 -0.023 0.000 0.669 40 V HN 0.269 8.309 8.190 -0.050 0.120 0.461 41 R N -3.913 116.574 120.500 -0.022 0.000 2.221 41 R HA 0.109 4.442 4.340 -0.011 0.000 0.195 41 R C 0.495 176.783 176.300 -0.019 0.000 0.956 41 R CA 0.342 56.433 56.100 -0.015 0.000 1.064 41 R CB 1.654 31.950 30.300 -0.007 0.000 1.049 41 R HN 0.436 8.516 8.270 -0.029 0.172 0.534 42 G N -1.631 107.151 108.800 -0.031 0.000 2.175 42 G HA2 -0.307 3.629 3.960 -0.040 0.000 0.182 42 G HA3 -0.307 3.638 3.960 -0.025 0.000 0.182 42 G C -0.270 174.606 174.900 -0.040 0.000 1.003 42 G CA -0.391 44.688 45.100 -0.034 0.000 0.666 42 G HN 0.206 8.242 8.290 -0.039 0.231 0.506 43 L N -0.251 120.947 121.223 -0.042 0.000 2.394 43 L HA -0.243 4.078 4.340 -0.031 0.000 0.229 43 L C -1.425 175.396 176.870 -0.082 0.000 1.225 43 L CA 1.362 56.175 54.840 -0.046 0.000 0.829 43 L CB 0.629 42.670 42.059 -0.030 0.000 1.195 43 L HN -0.532 7.612 8.230 -0.038 0.063 0.548 44 N N -4.452 114.190 118.700 -0.096 0.000 2.591 44 N HA 0.204 4.834 4.740 -0.184 0.000 0.263 44 N C -1.894 173.484 175.510 -0.220 0.000 1.308 44 N CA -0.178 52.783 53.050 -0.149 0.000 0.837 44 N CB 3.853 42.283 38.487 -0.095 0.000 1.548 44 N HN -0.318 8.023 8.380 -0.067 0.000 0.493 45 Q N -1.091 118.486 119.800 -0.372 0.000 2.414 45 Q HA 0.021 3.947 4.340 -0.689 0.000 0.286 45 Q C -1.234 174.580 176.000 -0.311 0.000 0.941 45 Q CA 0.731 56.133 55.803 -0.668 0.000 0.951 45 Q CB -1.019 27.009 28.738 -1.184 0.000 1.188 45 Q HN 0.517 8.594 8.270 -0.323 0.000 0.418 46 D N -1.008 119.324 120.400 -0.113 0.000 2.602 46 D HA 0.081 4.715 4.640 -0.011 0.000 0.284 46 D C -0.249 176.078 176.300 0.045 0.000 1.065 46 D CA 1.588 55.576 54.000 -0.020 0.000 0.923 46 D CB 2.142 42.927 40.800 -0.026 0.000 1.373 46 D HN -0.348 7.862 8.370 -0.099 0.101 0.492 47 C N 0.593 119.916 119.300 0.038 0.000 2.557 47 C HA 0.282 4.790 4.460 0.080 0.000 0.281 47 C C -1.572 173.471 174.990 0.088 0.000 1.490 47 C CA -1.173 57.883 59.018 0.063 0.000 1.771 47 C CB -0.226 27.538 27.740 0.039 0.000 2.887 47 C HN -0.095 8.138 8.230 0.006 0.000 0.527 48 C N -0.683 118.702 119.300 0.143 0.000 2.994 48 C HA 0.662 5.397 4.460 0.128 -0.198 0.305 48 C C -2.496 172.694 174.990 0.333 0.000 1.251 48 C CA -1.145 57.985 59.018 0.188 0.000 1.478 48 C CB 4.722 32.556 27.740 0.155 0.000 1.922 48 C HN -0.316 7.954 8.230 0.171 0.063 0.472 49 V N -0.206 119.796 119.914 0.146 0.000 3.078 49 V HA 0.413 4.580 4.120 0.079 0.000 0.311 49 V C -2.759 173.055 176.094 -0.467 0.000 1.138 49 V CA -2.547 59.728 62.300 -0.042 0.000 1.007 49 V CB 4.385 36.243 31.823 0.058 0.000 1.045 49 V HN 1.010 9.103 8.190 0.030 0.115 0.432 50 V N 5.989 125.540 119.914 -0.605 0.000 2.487 50 V HA 0.622 4.583 4.120 -0.673 -0.244 0.298 50 V C -1.479 174.372 176.094 -0.405 0.000 1.028 50 V CA -1.791 60.139 62.300 -0.615 0.000 0.860 50 V CB 2.099 33.581 31.823 -0.567 0.000 0.991 50 V HN 0.520 8.373 8.190 -0.561 0.000 0.427 51 Y N 5.433 125.691 120.300 -0.070 0.000 2.387 51 Y HA 0.262 4.899 4.550 -0.072 -0.130 0.336 51 Y C -0.611 175.270 175.900 -0.031 0.000 1.067 51 Y CA -2.920 55.151 58.100 -0.048 0.000 1.114 51 Y CB 1.758 40.210 38.460 -0.013 0.000 1.208 51 Y HN 0.991 8.851 8.280 -0.489 0.127 0.458 52 R N -0.140 120.434 120.500 0.122 0.000 2.598 52 R HA 0.368 4.738 4.340 0.051 0.000 0.279 52 R C -0.881 175.461 176.300 0.070 0.000 0.984 52 R CA -1.625 54.512 56.100 0.062 0.000 0.999 52 R CB 2.681 32.993 30.300 0.020 0.000 1.114 52 R HN 0.861 9.105 8.270 0.121 0.098 0.493 53 L N 3.029 124.287 121.223 0.058 0.000 2.282 53 L HA 0.129 4.503 4.340 0.057 0.000 0.287 53 L C -1.026 175.863 176.870 0.031 0.000 1.075 53 L CA -0.142 54.730 54.840 0.054 0.000 0.839 53 L CB -0.731 41.370 42.059 0.070 0.000 1.219 53 L HN 0.005 8.264 8.230 0.048 0.000 0.434 54 I N 5.826 126.409 120.570 0.022 0.000 2.448 54 I HA 0.072 4.249 4.170 0.012 0.000 0.281 54 I C -0.686 175.436 176.117 0.008 0.000 1.027 54 I CA -0.587 60.720 61.300 0.012 0.000 1.111 54 I CB 1.397 39.401 38.000 0.007 0.000 1.236 54 I HN 0.002 8.225 8.210 0.022 0.000 0.452 55 K N 4.655 125.060 120.400 0.008 0.000 3.130 55 K HA -0.246 4.078 4.320 0.006 0.000 0.282 55 K C -0.397 176.206 176.600 0.004 0.000 1.145 55 K CA 0.472 56.762 56.287 0.005 0.000 0.831 55 K CB -1.963 30.538 32.500 0.001 0.000 1.226 55 K HN 0.772 9.028 8.250 0.010 0.000 0.478 56 G N -3.648 105.158 108.800 0.010 0.000 2.291 56 G HA2 -0.320 3.650 3.960 0.017 0.000 0.271 56 G HA3 -0.320 3.643 3.960 0.005 0.000 0.271 56 G C -1.294 173.606 174.900 -0.001 0.000 1.099 56 G CA -0.020 45.085 45.100 0.008 0.000 0.919 56 G HN -0.002 8.266 8.290 0.015 0.031 0.496 57 R N -1.624 118.877 120.500 0.001 0.000 2.533 57 R HA 0.132 4.457 4.340 -0.025 0.000 0.288 57 R C -1.149 175.146 176.300 -0.008 0.000 1.039 57 R CA -1.375 54.717 56.100 -0.014 0.000 0.909 57 R CB 3.345 33.634 30.300 -0.018 0.000 1.195 57 R HN -0.348 7.947 8.270 0.010 -0.019 0.438 58 K N 6.530 126.908 120.400 -0.036 0.000 2.245 58 K HA 0.029 4.570 4.320 0.062 -0.184 0.281 58 K C -0.158 176.420 176.600 -0.036 0.000 1.079 58 K CA 0.507 56.777 56.287 -0.028 0.000 1.000 58 K CB -0.826 31.576 32.500 -0.162 0.000 1.038 58 K HN 0.332 8.543 8.250 -0.064 0.000 0.430 59 T N 8.323 122.896 114.554 0.032 0.000 2.811 59 T HA 0.026 4.373 4.350 -0.005 0.000 0.309 59 T C -0.346 174.396 174.700 0.070 0.000 1.005 59 T CA -0.073 62.041 62.100 0.024 0.000 0.955 59 T CB 0.408 69.282 68.868 0.010 0.000 0.970 59 T HN 0.679 8.867 8.240 0.054 0.085 0.496 60 V N 9.141 129.111 119.914 0.092 0.000 3.098 60 V HA -0.294 4.172 4.120 0.304 -0.163 0.298 60 V C 0.407 176.498 176.094 -0.005 0.000 1.200 60 V CA 1.912 64.288 62.300 0.128 0.000 1.321 60 V CB 0.087 31.969 31.823 0.098 0.000 0.947 60 V HN 0.588 8.804 8.190 0.044 0.000 0.513 61 T N 4.430 118.916 114.554 -0.114 0.000 2.901 61 T HA 0.242 4.521 4.350 -0.117 0.000 0.293 61 T C -1.645 172.861 174.700 -0.324 0.000 1.084 61 T CA -1.842 60.143 62.100 -0.192 0.000 1.008 61 T CB 1.790 70.533 68.868 -0.208 0.000 1.170 61 T HN 0.316 8.456 8.240 -0.166 0.000 0.509 62 A N 3.491 126.166 122.820 -0.242 0.000 2.264 62 A HA 0.192 4.352 4.320 -0.266 0.000 0.304 62 A C -1.269 176.165 177.584 -0.251 0.000 1.100 62 A CA -0.578 51.328 52.037 -0.219 0.000 0.839 62 A CB 0.922 19.886 19.000 -0.060 0.000 1.121 62 A HN 0.141 8.197 8.150 -0.158 0.000 0.496 63 W N -1.568 119.761 121.300 0.049 0.000 2.525 63 W HA -0.004 4.718 4.660 0.103 0.000 0.288 63 W C 0.805 177.362 176.519 0.064 0.000 1.200 63 W CA 1.850 59.248 57.345 0.088 0.000 1.349 63 W CB 0.495 30.032 29.460 0.129 0.000 1.102 63 W HN 0.166 8.431 8.180 0.141 0.000 0.558 64 D N -3.449 117.083 120.400 0.220 0.000 2.178 64 D HA -0.174 4.523 4.640 0.095 0.000 0.201 64 D C 0.310 176.661 176.300 0.084 0.000 0.980 64 D CA 2.611 56.677 54.000 0.110 0.000 0.842 64 D CB -0.957 39.880 40.800 0.061 0.000 0.948 64 D HN -0.237 8.258 8.370 0.209 0.000 0.472 65 T N 0.941 115.533 114.554 0.063 0.000 2.709 65 T HA -0.186 4.179 4.350 0.025 0.000 0.345 65 T C -1.057 173.672 174.700 0.049 0.000 1.086 65 T CA 1.140 63.259 62.100 0.033 0.000 1.084 65 T CB 0.658 69.523 68.868 -0.005 0.000 1.000 65 T HN -0.623 7.638 8.240 0.056 0.012 0.549 66 A N 0.029 122.867 122.820 0.031 0.000 2.269 66 A HA 0.083 4.434 4.320 0.052 0.000 0.319 66 A C -1.547 176.053 177.584 0.027 0.000 1.110 66 A CA -0.495 51.563 52.037 0.035 0.000 0.847 66 A CB 1.965 20.980 19.000 0.025 0.000 1.161 66 A HN -0.023 8.138 8.150 0.018 0.000 0.497 67 I N -1.577 119.011 120.570 0.030 0.000 3.956 67 I HA -0.038 4.139 4.170 0.011 0.000 0.333 67 I C 0.483 176.607 176.117 0.011 0.000 1.302 67 I CA -0.530 60.781 61.300 0.019 0.000 1.122 67 I CB 1.563 39.580 38.000 0.028 0.000 1.013 67 I HN -0.215 8.017 8.210 0.037 0.000 0.405 68 A N 1.146 123.973 122.820 0.012 0.000 1.845 68 A HA -0.013 4.462 4.320 0.007 -0.151 0.215 68 A C -1.076 176.510 177.584 0.003 0.000 1.195 68 A CA 2.692 54.734 52.037 0.008 0.000 0.616 68 A CB -2.055 16.951 19.000 0.009 0.000 0.832 68 A HN 0.361 8.470 8.150 0.017 0.051 0.443 69 P HA 0.068 4.488 4.420 -0.000 0.000 0.232 69 P C -1.855 175.443 177.300 -0.004 0.000 1.738 69 P CA 0.423 63.523 63.100 -0.000 0.000 0.948 69 P CB -1.597 30.103 31.700 -0.000 0.000 1.943 70 L N -2.207 119.013 121.223 -0.004 0.000 3.443 70 L HA 0.233 4.568 4.340 -0.008 0.000 0.339 70 L C -1.607 175.257 176.870 -0.009 0.000 1.326 70 L CA -0.872 53.963 54.840 -0.008 0.000 0.920 70 L CB 1.010 43.062 42.059 -0.012 0.000 1.364 70 L HN -0.157 7.987 8.230 -0.003 0.084 0.612 71 D N 1.063 121.460 120.400 -0.006 0.000 2.358 71 D HA -0.114 4.521 4.640 -0.009 0.000 0.258 71 D C 0.859 177.154 176.300 -0.007 0.000 1.223 71 D CA 0.571 54.567 54.000 -0.007 0.000 0.886 71 D CB 0.187 40.984 40.800 -0.004 0.000 1.120 71 D HN -0.444 7.924 8.370 -0.004 0.000 0.482 72 G N 5.677 114.470 108.800 -0.010 0.000 2.540 72 G HA2 -0.387 3.565 3.960 -0.013 0.000 0.260 72 G HA3 -0.387 3.569 3.960 -0.006 0.000 0.260 72 G C -1.741 173.155 174.900 -0.008 0.000 0.993 72 G CA 0.536 45.630 45.100 -0.010 0.000 1.327 72 G HN 0.386 8.668 8.290 -0.013 0.000 0.485 73 E N -0.984 119.207 120.200 -0.015 0.000 2.331 73 E HA 0.152 4.503 4.350 0.001 0.000 0.263 73 E C -3.059 173.525 176.600 -0.027 0.000 1.224 73 E CA -1.045 55.349 56.400 -0.010 0.000 0.898 73 E CB 1.720 31.417 29.700 -0.006 0.000 1.591 73 E HN -0.367 7.978 8.360 -0.024 0.000 0.463 74 E N -0.907 119.285 120.200 -0.014 0.000 2.321 74 E HA 0.544 4.960 4.350 -0.102 -0.127 0.281 74 E C -1.839 174.767 176.600 0.010 0.000 0.910 74 E CA -0.278 56.096 56.400 -0.043 0.000 0.770 74 E CB 3.293 32.975 29.700 -0.030 0.000 1.225 74 E HN 0.093 8.458 8.360 0.009 0.000 0.417 75 L N 1.400 122.608 121.223 -0.024 0.000 2.334 75 L HA 0.852 5.425 4.340 0.047 -0.204 0.273 75 L C -1.037 175.877 176.870 0.073 0.000 1.013 75 L CA -1.562 53.285 54.840 0.012 0.000 0.816 75 L CB 3.450 45.482 42.059 -0.046 0.000 1.278 75 L HN -0.183 7.992 8.230 -0.091 0.000 0.431 76 I N 1.425 122.047 120.570 0.088 0.000 2.382 76 I HA 0.257 4.686 4.170 0.223 -0.125 0.285 76 I C -0.980 175.025 176.117 -0.186 0.000 1.007 76 I CA -0.902 60.469 61.300 0.118 0.000 1.142 76 I CB 1.919 40.100 38.000 0.302 0.000 1.289 76 I HN 0.834 9.027 8.210 0.063 0.054 0.453 77 V N 9.411 129.271 119.914 -0.091 0.000 2.364 77 V HA 0.590 4.764 4.120 -0.298 -0.232 0.272 77 V C -0.854 175.179 176.094 -0.102 0.000 1.036 77 V CA -1.463 60.751 62.300 -0.142 0.000 0.880 77 V CB -0.713 31.109 31.823 -0.001 0.000 0.991 77 V HN 1.054 9.151 8.190 0.032 0.113 0.460 78 E N 7.486 127.568 120.200 -0.197 0.000 2.355 78 E HA 0.359 4.727 4.350 0.031 0.000 0.261 78 E C -1.614 175.007 176.600 0.035 0.000 0.943 78 E CA -2.031 54.361 56.400 -0.014 0.000 0.806 78 E CB 4.844 34.635 29.700 0.151 0.000 1.286 78 E HN 0.849 8.860 8.360 -0.402 0.109 0.424 79 V N 1.635 121.595 119.914 0.077 0.000 2.394 79 V HA 0.142 4.445 4.120 0.077 -0.136 0.282 79 V C -0.429 175.725 176.094 0.100 0.000 1.031 79 V CA -1.215 61.132 62.300 0.078 0.000 0.881 79 V CB 0.536 32.393 31.823 0.057 0.000 0.982 79 V HN 0.432 8.674 8.190 0.086 0.000 0.451 80 L N 7.595 128.881 121.223 0.104 0.000 2.597 80 L HA -0.155 4.263 4.340 0.131 0.000 0.271 80 L C -0.357 176.561 176.870 0.079 0.000 1.157 80 L CA 0.964 55.868 54.840 0.108 0.000 0.928 80 L CB -0.719 41.406 42.059 0.111 0.000 1.216 80 L HN 0.199 8.402 8.230 0.103 0.088 0.481 81 S N 3.496 119.241 115.700 0.076 0.000 2.578 81 S HA 0.133 4.632 4.470 0.048 0.000 0.272 81 S C -1.186 173.442 174.600 0.047 0.000 1.145 81 S CA -0.310 57.923 58.200 0.055 0.000 0.835 81 S CB 1.747 64.975 63.200 0.048 0.000 1.104 81 S HN 0.023 8.386 8.310 0.089 0.000 0.458 82 G N 1.548 110.369 108.800 0.035 0.000 2.335 82 G HA2 -0.000 3.973 3.960 0.022 0.000 0.592 82 G HA3 -0.000 3.976 3.960 0.026 0.000 0.592 82 G C -3.069 171.844 174.900 0.021 0.000 1.442 82 G CA -0.493 44.623 45.100 0.026 0.000 0.976 82 G HN -0.246 8.063 8.290 0.032 0.000 0.652 83 P HA 0.209 4.638 4.420 0.014 0.000 0.273 83 P C -0.292 177.015 177.300 0.012 0.000 1.428 83 P CA -0.506 62.601 63.100 0.013 0.000 0.995 83 P CB 0.124 31.829 31.700 0.009 0.000 1.286 84 S N 3.699 119.408 115.700 0.015 0.000 2.380 84 S HA -0.297 4.182 4.470 0.015 0.000 0.229 84 S C -0.210 174.395 174.600 0.009 0.000 1.050 84 S CA 2.090 60.298 58.200 0.014 0.000 1.100 84 S CB 0.386 63.596 63.200 0.016 0.000 0.984 84 S HN 0.209 8.530 8.310 0.017 0.000 0.434 85 S N -1.241 114.464 115.700 0.009 0.000 2.614 85 S HA 0.067 4.540 4.470 0.005 0.000 0.259 85 S C -0.714 173.890 174.600 0.006 0.000 1.118 85 S CA 0.500 58.703 58.200 0.006 0.000 1.065 85 S CB 0.265 63.469 63.200 0.006 0.000 1.121 85 S HN -0.491 7.825 8.310 0.010 0.000 0.458 86 G N 0.000 108.803 108.800 0.005 0.000 5.446 86 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 86 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 86 G CA 0.000 45.103 45.100 0.004 0.000 0.502 86 G HN 0.000 8.292 8.290 0.004 0.000 0.925