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 1oqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSQDRKIFRG LEICCYGPFT NMPTDQLEWM VQLCGASVVK ELSSFTLGTG DATA SEQUENCE VHPIVVVQPD AWTEDNGFHA IGQMCEAPVV TREWVLDSVA LYQCQELDTY DATA SEQUENCE LIPQIPHSHY 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N -1.302 114.393 115.700 -0.008 0.000 3.066 2 S HA 0.119 4.584 4.470 -0.008 0.000 0.235 2 S C 0.180 174.774 174.600 -0.011 0.000 0.995 2 S CA 0.568 58.764 58.200 -0.007 0.000 0.835 2 S CB 1.852 65.050 63.200 -0.003 0.000 0.814 2 S HN 0.210 8.516 8.310 -0.007 0.000 0.594 3 Q N 0.808 120.603 119.800 -0.009 0.000 2.115 3 Q HA 0.308 4.638 4.340 -0.016 0.000 0.249 3 Q C -1.659 174.332 176.000 -0.016 0.000 0.830 3 Q CA 0.099 55.895 55.803 -0.012 0.000 1.104 3 Q CB 1.583 30.319 28.738 -0.005 0.000 1.207 3 Q HN 0.084 8.351 8.270 -0.006 0.000 0.464 4 D N -0.668 119.719 120.400 -0.021 0.000 2.664 4 D HA 0.225 4.842 4.640 -0.037 0.000 0.292 4 D C -1.350 174.924 176.300 -0.043 0.000 1.214 4 D CA -0.168 53.815 54.000 -0.029 0.000 0.932 4 D CB 1.104 41.898 40.800 -0.011 0.000 1.420 4 D HN -0.554 7.741 8.370 -0.020 0.063 0.471 5 R N -0.431 120.034 120.500 -0.059 0.000 4.485 5 R HA -0.002 4.312 4.340 -0.044 0.000 0.062 5 R C -1.264 174.996 176.300 -0.066 0.000 0.733 5 R CA 0.625 56.683 56.100 -0.070 0.000 1.826 5 R CB 1.906 32.139 30.300 -0.112 0.000 1.459 5 R HN 0.295 8.530 8.270 -0.057 0.000 0.422 6 K N -2.368 117.962 120.400 -0.117 0.000 7.415 6 K HA -0.159 4.084 4.320 -0.128 0.000 0.652 6 K C 0.041 176.586 176.600 -0.092 0.000 2.588 6 K CA 0.637 56.870 56.287 -0.090 0.000 1.948 6 K CB -0.565 31.941 32.500 0.010 0.000 2.086 6 K HN -0.120 8.027 8.250 -0.171 0.000 0.274 7 I N -5.653 114.826 120.570 -0.152 0.000 2.761 7 I HA -0.038 4.081 4.170 -0.085 0.000 0.261 7 I C 0.533 176.678 176.117 0.047 0.000 1.198 7 I CA 1.776 62.999 61.300 -0.128 0.000 1.482 7 I CB 0.134 38.009 38.000 -0.208 0.000 1.100 7 I HN -0.126 7.987 8.210 -0.163 0.000 0.445 8 F N -1.848 118.147 119.950 0.076 0.000 2.274 8 F HA 0.046 4.660 4.527 0.145 0.000 0.288 8 F C 0.183 176.038 175.800 0.091 0.000 1.069 8 F CA -0.620 57.447 58.000 0.112 0.000 1.343 8 F CB 1.067 40.144 39.000 0.129 0.000 1.089 8 F HN -0.070 8.088 8.300 -0.007 0.138 0.517 9 R N 0.017 120.668 120.500 0.252 0.000 2.381 9 R HA -0.403 4.006 4.340 0.115 0.000 0.314 9 R C 0.177 176.552 176.300 0.126 0.000 1.073 9 R CA 0.689 56.874 56.100 0.142 0.000 0.953 9 R CB -1.271 29.085 30.300 0.093 0.000 2.657 9 R HN -0.542 7.868 8.270 0.234 0.000 0.507 10 G N 3.239 112.106 108.800 0.110 0.000 2.587 10 G HA2 -0.365 3.632 3.960 0.061 0.000 0.274 10 G HA3 -0.365 3.758 3.960 0.021 -0.150 0.274 10 G C -2.241 172.698 174.900 0.065 0.000 1.046 10 G CA 0.019 45.156 45.100 0.062 0.000 1.308 10 G HN -0.006 8.358 8.290 0.123 0.000 0.529 11 L N 0.189 121.468 121.223 0.094 0.000 2.415 11 L HA 0.438 4.990 4.340 0.039 -0.189 0.256 11 L C -2.337 174.572 176.870 0.064 0.000 1.010 11 L CA -1.259 53.614 54.840 0.054 0.000 0.826 11 L CB 4.687 46.743 42.059 -0.005 0.000 1.405 11 L HN -0.656 7.644 8.230 0.117 0.000 0.410 12 E N 1.522 121.749 120.200 0.045 0.000 2.283 12 E HA 0.472 5.127 4.350 0.178 -0.199 0.258 12 E C -1.678 175.038 176.600 0.193 0.000 0.893 12 E CA -0.683 55.821 56.400 0.173 0.000 0.798 12 E CB 3.220 33.115 29.700 0.325 0.000 1.242 12 E HN 0.428 8.775 8.360 -0.022 0.000 0.414 13 I N 4.058 124.751 120.570 0.206 0.000 2.466 13 I HA 0.605 5.035 4.170 0.182 -0.151 0.289 13 I C -0.840 175.417 176.117 0.234 0.000 1.026 13 I CA -1.448 59.971 61.300 0.198 0.000 1.078 13 I CB 3.587 41.685 38.000 0.163 0.000 1.249 13 I HN 0.250 8.572 8.210 0.187 0.000 0.429 14 C N 6.683 126.140 119.300 0.262 0.000 2.379 14 C HA 0.601 5.156 4.460 0.158 0.000 0.323 14 C C -1.096 174.043 174.990 0.249 0.000 1.262 14 C CA -3.086 56.049 59.018 0.195 0.000 1.581 14 C CB 1.949 29.741 27.740 0.087 0.000 2.221 14 C HN 0.341 8.759 8.230 0.313 0.000 0.497 15 C N 4.385 123.834 119.300 0.248 0.000 2.225 15 C HA 0.255 4.988 4.460 0.455 0.000 0.328 15 C C -1.395 173.906 174.990 0.519 0.000 1.187 15 C CA -2.366 56.852 59.018 0.333 0.000 1.665 15 C CB -0.445 27.297 27.740 0.004 0.000 2.253 15 C HN 0.555 8.898 8.230 0.188 0.000 0.497 16 Y N 8.083 128.654 120.300 0.452 0.000 2.313 16 Y HA 0.014 4.782 4.550 0.363 0.000 0.332 16 Y C -0.306 175.989 175.900 0.658 0.000 1.071 16 Y CA 0.654 59.018 58.100 0.440 0.000 1.169 16 Y CB 1.944 40.584 38.460 0.301 0.000 1.192 16 Y HN -0.046 8.644 8.280 0.684 0.000 0.487 17 G N 5.192 114.290 108.800 0.498 0.000 2.619 17 G HA2 -0.265 3.920 3.960 0.375 0.000 0.686 17 G HA3 -0.265 4.220 3.960 0.876 0.000 0.686 17 G C -2.737 172.485 174.900 0.537 0.000 1.256 17 G CA -0.871 44.595 45.100 0.610 0.000 0.826 17 G HN -0.148 8.228 8.290 0.143 0.000 0.619 18 P HA 0.048 4.594 4.420 0.209 0.000 0.235 18 P C 0.126 177.701 177.300 0.459 0.000 1.177 18 P CA 0.344 63.607 63.100 0.272 0.000 0.785 18 P CB 0.615 32.365 31.700 0.084 0.000 0.885 19 F N -7.559 112.470 119.950 0.132 0.000 2.547 19 F HA -0.523 4.082 4.527 0.129 0.000 0.723 19 F C 0.110 175.951 175.800 0.068 0.000 0.486 19 F CA 3.307 61.373 58.000 0.110 0.000 0.723 19 F CB -1.850 37.210 39.000 0.100 0.000 1.597 19 F HN 0.284 8.816 8.300 0.461 0.045 0.271 20 T N -2.467 112.256 114.554 0.282 0.000 3.550 20 T HA 0.058 4.475 4.350 0.112 0.000 0.186 20 T C -0.767 173.994 174.700 0.101 0.000 0.864 20 T CA 1.596 63.784 62.100 0.147 0.000 0.981 20 T CB 0.799 69.743 68.868 0.128 0.000 1.099 20 T HN 0.112 8.529 8.240 0.333 0.023 0.308 21 N N -0.068 118.686 118.700 0.089 0.000 2.776 21 N HA 0.020 4.787 4.740 0.046 0.000 0.215 21 N C -1.618 173.913 175.510 0.036 0.000 1.347 21 N CA 1.229 54.309 53.050 0.050 0.000 1.323 21 N CB 0.656 39.164 38.487 0.035 0.000 1.547 21 N HN -0.335 8.108 8.380 0.106 0.000 0.582 22 M N -1.776 117.844 119.600 0.033 0.000 1.418 22 M HA 0.277 4.761 4.480 0.006 0.000 0.178 22 M C -2.383 173.906 176.300 -0.018 0.000 0.893 22 M CA 2.507 57.816 55.300 0.015 0.000 0.713 22 M CB 0.537 33.156 32.600 0.030 0.000 1.690 22 M HN -0.179 8.137 8.290 0.044 0.000 0.655 23 P HA 0.036 4.372 4.420 -0.139 0.000 0.235 23 P C -1.562 175.455 177.300 -0.472 0.000 1.720 23 P CA 0.940 63.908 63.100 -0.219 0.000 1.003 23 P CB -1.596 30.013 31.700 -0.153 0.000 1.968 24 T N -2.181 112.240 114.554 -0.222 0.000 3.511 24 T HA 0.177 4.353 4.350 -0.290 0.000 0.220 24 T C 0.831 175.496 174.700 -0.057 0.000 0.962 24 T CA 0.385 62.380 62.100 -0.176 0.000 1.099 24 T CB 1.093 69.911 68.868 -0.084 0.000 1.197 24 T HN 0.157 8.267 8.240 -0.110 0.064 0.343 25 D N 2.486 122.878 120.400 -0.013 0.000 2.240 25 D HA -0.008 4.658 4.640 0.043 0.000 0.206 25 D C 1.822 178.178 176.300 0.093 0.000 0.963 25 D CA 2.651 56.669 54.000 0.030 0.000 0.863 25 D CB -0.176 40.626 40.800 0.004 0.000 0.973 25 D HN 0.083 8.439 8.370 -0.023 0.000 0.501 26 Q N -0.249 119.604 119.800 0.089 0.000 2.311 26 Q HA -0.152 4.365 4.340 0.296 0.000 0.203 26 Q C 2.079 178.256 176.000 0.294 0.000 0.954 26 Q CA 2.451 58.392 55.803 0.230 0.000 0.885 26 Q CB 0.183 29.008 28.738 0.146 0.000 0.963 26 Q HN -0.705 7.585 8.270 0.033 0.000 0.471 27 L N -0.337 120.951 121.223 0.109 0.000 2.044 27 L HA -0.141 4.232 4.340 0.054 0.000 0.205 27 L C 1.274 178.199 176.870 0.092 0.000 1.075 27 L CA 2.945 57.816 54.840 0.050 0.000 0.747 27 L CB 0.029 42.035 42.059 -0.089 0.000 0.903 27 L HN -0.069 8.059 8.230 0.040 0.125 0.435 28 E N -1.554 118.711 120.200 0.109 0.000 2.204 28 E HA -0.338 4.090 4.350 0.130 0.000 0.194 28 E C 2.160 178.867 176.600 0.178 0.000 0.989 28 E CA 2.850 59.331 56.400 0.135 0.000 0.824 28 E CB -0.790 28.981 29.700 0.119 0.000 0.756 28 E HN -0.556 7.852 8.360 0.081 0.000 0.477 29 W N 1.591 122.907 121.300 0.026 0.000 2.379 29 W HA -0.305 4.376 4.660 0.034 0.000 0.307 29 W C 1.236 177.769 176.519 0.023 0.000 1.200 29 W CA 3.337 60.696 57.345 0.023 0.000 1.297 29 W CB 0.002 29.463 29.460 0.001 0.000 1.140 29 W HN -0.670 7.601 8.180 0.346 0.116 0.507 30 M N -1.294 118.064 119.600 -0.403 0.000 2.082 30 M HA -0.561 3.130 4.480 -1.316 0.000 0.258 30 M C 2.259 178.340 176.300 -0.366 0.000 1.069 30 M CA 4.406 59.288 55.300 -0.697 0.000 1.102 30 M CB -0.006 32.355 32.600 -0.399 0.000 1.336 30 M HN -0.610 7.695 8.290 0.026 0.000 0.404 31 V N -3.994 115.886 119.914 -0.058 0.000 2.295 31 V HA -0.459 3.877 4.120 0.359 0.000 0.246 31 V C 1.835 178.043 176.094 0.189 0.000 1.049 31 V CA 3.486 65.919 62.300 0.221 0.000 1.024 31 V CB -1.555 30.455 31.823 0.312 0.000 0.648 31 V HN -0.345 7.838 8.190 -0.012 0.000 0.447 32 Q N 0.143 119.993 119.800 0.083 0.000 2.135 32 Q HA -0.254 4.359 4.340 0.147 -0.185 0.204 32 Q C 3.345 179.354 176.000 0.016 0.000 0.981 32 Q CA 2.926 58.782 55.803 0.088 0.000 0.856 32 Q CB -0.278 28.525 28.738 0.108 0.000 0.902 32 Q HN -0.264 7.978 8.270 0.059 0.063 0.425 33 L N -0.493 120.632 121.223 -0.163 0.000 2.291 33 L HA -0.157 4.134 4.340 -0.082 0.000 0.214 33 L C 0.507 177.320 176.870 -0.094 0.000 1.120 33 L CA 2.122 56.842 54.840 -0.199 0.000 0.799 33 L CB 0.009 41.754 42.059 -0.523 0.000 0.925 33 L HN 0.421 8.264 8.230 -0.289 0.213 0.446 34 C N -5.302 113.926 119.300 -0.120 0.000 2.697 34 C HA -0.003 4.503 4.460 0.077 0.000 0.267 34 C C -0.167 174.811 174.990 -0.021 0.000 1.278 34 C CA 0.357 59.276 59.018 -0.165 0.000 1.708 34 C CB 0.206 27.476 27.740 -0.783 0.000 1.860 34 C HN -0.110 7.867 8.230 -0.111 0.186 0.589 35 G N -2.021 106.863 108.800 0.141 0.000 2.255 35 G HA2 -0.345 3.693 3.960 0.131 0.000 0.196 35 G HA3 -0.345 3.817 3.960 0.202 -0.081 0.196 35 G C -1.557 173.516 174.900 0.288 0.000 0.998 35 G CA -0.017 45.203 45.100 0.200 0.000 0.656 35 G HN -0.400 7.774 8.290 0.115 0.184 0.490 36 A N 0.388 123.474 122.820 0.442 0.000 2.267 36 A HA 0.073 4.637 4.320 0.223 -0.110 0.271 36 A C -1.227 176.473 177.584 0.194 0.000 1.131 36 A CA -0.456 51.760 52.037 0.299 0.000 0.818 36 A CB 0.886 20.046 19.000 0.267 0.000 1.118 36 A HN -0.129 8.324 8.150 0.608 0.061 0.501 37 S N -1.721 114.071 115.700 0.153 0.000 2.538 37 S HA 0.297 4.845 4.470 0.129 0.000 0.288 37 S C -1.338 173.343 174.600 0.135 0.000 1.108 37 S CA -1.232 57.048 58.200 0.133 0.000 0.971 37 S CB 2.992 66.261 63.200 0.115 0.000 1.041 37 S HN -0.007 8.296 8.310 0.141 0.092 0.483 38 V N 8.074 128.060 119.914 0.119 0.000 2.421 38 V HA -0.018 4.320 4.120 0.125 -0.143 0.271 38 V C -0.783 175.357 176.094 0.076 0.000 1.031 38 V CA -0.690 61.675 62.300 0.108 0.000 1.032 38 V CB 0.072 31.956 31.823 0.101 0.000 1.009 38 V HN 0.403 8.662 8.190 0.115 0.000 0.477 39 V N 9.114 129.066 119.914 0.064 0.000 2.383 39 V HA 0.025 4.121 4.120 -0.039 0.000 0.275 39 V C -0.085 175.970 176.094 -0.066 0.000 1.036 39 V CA -0.273 62.000 62.300 -0.045 0.000 0.889 39 V CB 0.498 32.206 31.823 -0.191 0.000 0.985 39 V HN -0.342 7.909 8.190 0.103 0.000 0.459 40 K N 6.044 126.405 120.400 -0.065 0.000 2.032 40 K HA -0.263 4.067 4.320 0.017 0.000 0.209 40 K C 0.283 176.865 176.600 -0.030 0.000 1.048 40 K CA 2.428 58.700 56.287 -0.024 0.000 0.927 40 K CB 0.170 32.658 32.500 -0.019 0.000 0.712 40 K HN 0.664 8.874 8.250 -0.066 0.000 0.441 41 E N -6.214 113.898 120.200 -0.146 0.000 2.446 41 E HA 0.157 4.468 4.350 -0.064 0.000 0.269 41 E C -0.415 175.912 176.600 -0.455 0.000 0.977 41 E CA -1.234 55.064 56.400 -0.171 0.000 0.854 41 E CB 2.192 31.847 29.700 -0.076 0.000 1.545 41 E HN -0.659 7.575 8.360 -0.210 0.000 0.448 42 L N -2.342 118.648 121.223 -0.387 0.000 2.109 42 L HA -0.120 3.828 4.340 -0.653 0.000 0.207 42 L C 2.132 178.816 176.870 -0.312 0.000 1.086 42 L CA 2.366 56.966 54.840 -0.399 0.000 0.760 42 L CB 0.102 42.059 42.059 -0.171 0.000 0.910 42 L HN 0.233 8.295 8.230 -0.280 0.000 0.437 43 S N -3.533 112.055 115.700 -0.188 0.000 2.561 43 S HA -0.151 4.309 4.470 -0.016 0.000 0.225 43 S C 0.710 175.241 174.600 -0.115 0.000 0.977 43 S CA 1.451 59.599 58.200 -0.087 0.000 0.926 43 S CB -0.496 62.675 63.200 -0.048 0.000 0.769 43 S HN 0.331 8.538 8.310 -0.172 0.000 0.533 44 S N 0.694 116.238 115.700 -0.260 0.000 2.453 44 S HA -0.114 4.293 4.470 -0.105 0.000 0.231 44 S C 0.069 174.590 174.600 -0.132 0.000 1.005 44 S CA 1.408 59.485 58.200 -0.205 0.000 0.949 44 S CB 0.238 63.288 63.200 -0.251 0.000 0.774 44 S HN -0.871 7.015 8.310 -0.387 0.192 0.510 45 F N 0.107 120.052 119.950 -0.008 0.000 2.629 45 F HA -0.128 4.563 4.527 -0.004 -0.167 0.377 45 F C 0.940 176.736 175.800 -0.006 0.000 1.101 45 F CA 1.439 59.433 58.000 -0.009 0.000 1.301 45 F CB -0.115 38.873 39.000 -0.020 0.000 1.062 45 F HN -0.909 7.041 8.300 -0.530 0.032 0.583 46 T N 4.708 119.383 114.554 0.202 0.000 2.879 46 T HA 0.301 4.707 4.350 0.093 0.000 0.290 46 T C -0.472 174.271 174.700 0.072 0.000 0.993 46 T CA -0.692 61.470 62.100 0.104 0.000 0.975 46 T CB 1.797 70.706 68.868 0.069 0.000 0.981 46 T HN 0.273 8.936 8.240 0.237 -0.280 0.439 47 L N 4.318 125.569 121.223 0.046 0.000 2.448 47 L HA 0.284 4.630 4.340 0.010 0.000 0.278 47 L C -0.018 176.856 176.870 0.007 0.000 1.201 47 L CA -0.303 54.548 54.840 0.019 0.000 1.036 47 L CB -1.786 40.282 42.059 0.015 0.000 1.325 47 L HN 0.369 8.628 8.230 0.048 0.000 0.441 48 G N 2.839 111.639 108.800 -0.001 0.000 2.832 48 G HA2 0.014 3.975 3.960 0.003 0.000 0.187 48 G HA3 0.014 3.971 3.960 -0.003 0.000 0.187 48 G C -0.114 174.773 174.900 -0.021 0.000 1.817 48 G CA 0.639 45.736 45.100 -0.006 0.000 0.896 48 G HN -0.060 8.229 8.290 -0.001 0.000 0.453 49 T N -3.461 111.072 114.554 -0.036 0.000 3.176 49 T HA 0.010 4.337 4.350 -0.037 0.000 0.259 49 T C 0.583 175.232 174.700 -0.084 0.000 0.978 49 T CA 0.264 62.338 62.100 -0.044 0.000 1.050 49 T CB 0.805 69.657 68.868 -0.026 0.000 1.136 49 T HN -0.434 7.785 8.240 -0.035 0.000 0.465 50 G N 3.071 111.811 108.800 -0.100 0.000 4.552 50 G HA2 0.223 4.041 3.960 -0.238 0.000 0.281 50 G HA3 0.223 4.120 3.960 -0.107 0.000 0.281 50 G C -2.210 172.567 174.900 -0.205 0.000 1.037 50 G CA -0.146 44.855 45.100 -0.165 0.000 0.806 50 G HN -0.164 8.085 8.290 -0.069 0.000 0.495 51 V N -2.635 117.170 119.914 -0.182 0.000 2.328 51 V HA 0.342 4.541 4.120 -0.082 -0.129 0.278 51 V C -1.636 174.369 176.094 -0.149 0.000 1.021 51 V CA -1.848 60.383 62.300 -0.115 0.000 0.838 51 V CB 0.704 32.516 31.823 -0.018 0.000 0.999 51 V HN -0.638 7.460 8.190 -0.152 0.000 0.447 52 H N 8.459 127.500 119.070 -0.048 0.000 2.502 52 H HA 0.407 4.892 4.556 -0.118 0.000 0.327 52 H C -1.951 173.246 175.328 -0.219 0.000 1.099 52 H CA -2.728 53.249 56.048 -0.118 0.000 1.323 52 H CB 1.788 31.488 29.762 -0.103 0.000 1.450 52 H HN -0.239 8.017 8.280 -0.040 0.000 0.502 53 P HA 0.229 4.275 4.420 -0.781 -0.094 0.285 53 P C -1.794 175.099 177.300 -0.678 0.000 1.259 53 P CA -0.270 62.384 63.100 -0.743 0.000 0.794 53 P CB 1.155 32.253 31.700 -1.003 0.000 0.940 54 I N 0.079 120.252 120.570 -0.662 0.000 2.894 54 I HA 0.216 4.124 4.170 -0.436 0.000 0.302 54 I C -1.318 174.712 176.117 -0.145 0.000 1.188 54 I CA -2.126 58.927 61.300 -0.412 0.000 1.014 54 I CB 4.468 42.203 38.000 -0.442 0.000 1.242 54 I HN 0.744 8.460 8.210 -0.690 0.079 0.430 55 V N 2.699 122.543 119.914 -0.116 0.000 2.914 55 V HA 0.443 4.775 4.120 0.181 -0.103 0.314 55 V C -1.366 174.756 176.094 0.047 0.000 1.084 55 V CA -1.554 60.778 62.300 0.052 0.000 0.963 55 V CB 3.680 35.526 31.823 0.039 0.000 1.025 55 V HN 1.006 8.963 8.190 -0.226 0.097 0.432 56 V N 3.119 123.142 119.914 0.181 0.000 2.823 56 V HA 0.669 5.118 4.120 0.194 -0.212 0.312 56 V C -1.107 175.205 176.094 0.363 0.000 1.072 56 V CA -2.171 60.296 62.300 0.278 0.000 0.937 56 V CB 3.276 35.331 31.823 0.386 0.000 1.013 56 V HN 0.707 9.032 8.190 0.224 0.000 0.430 57 V N -1.642 118.424 119.914 0.253 0.000 3.105 57 V HA 0.639 4.964 4.120 0.089 -0.152 0.311 57 V C -1.402 174.423 176.094 -0.449 0.000 1.287 57 V CA -3.419 58.900 62.300 0.033 0.000 1.066 57 V CB 3.747 35.706 31.823 0.228 0.000 1.105 57 V HN -0.283 7.939 8.190 0.223 0.102 0.462 58 Q N -2.047 117.350 119.800 -0.671 0.000 3.087 58 Q HA 0.274 4.351 4.340 -0.438 0.000 0.202 58 Q C -2.250 173.434 176.000 -0.527 0.000 0.763 58 Q CA -1.069 54.313 55.803 -0.702 0.000 1.023 58 Q CB 2.794 30.757 28.738 -1.291 0.000 1.570 58 Q HN 0.440 8.387 8.270 -0.538 0.000 0.494 59 P HA 0.129 4.220 4.420 -0.549 0.000 0.231 59 P C -1.778 175.397 177.300 -0.208 0.000 1.756 59 P CA 0.282 63.097 63.100 -0.475 0.000 0.990 59 P CB -1.026 30.352 31.700 -0.538 0.000 1.973 60 D N 2.401 122.726 120.400 -0.126 0.000 3.239 60 D HA 0.114 4.727 4.640 -0.044 0.000 0.265 60 D C 0.057 176.363 176.300 0.010 0.000 1.442 60 D CA 1.508 55.481 54.000 -0.044 0.000 1.178 60 D CB 1.730 42.514 40.800 -0.026 0.000 1.198 60 D HN 0.152 8.367 8.370 -0.140 0.071 0.366 61 A N -1.487 121.358 122.820 0.042 0.000 2.072 61 A HA -0.018 4.317 4.320 0.026 0.000 0.216 61 A C 1.440 179.054 177.584 0.049 0.000 1.156 61 A CA 1.601 53.664 52.037 0.044 0.000 0.701 61 A CB -0.228 18.804 19.000 0.053 0.000 0.816 61 A HN -0.559 7.615 8.150 0.040 0.000 0.458 62 W N -2.310 118.942 121.300 -0.081 0.000 2.364 62 W HA -0.305 4.342 4.660 -0.023 0.000 0.281 62 W C 0.042 176.538 176.519 -0.038 0.000 1.219 62 W CA 2.897 60.208 57.345 -0.057 0.000 1.220 62 W CB 0.266 29.668 29.460 -0.097 0.000 1.127 62 W HN 0.154 8.444 8.180 0.231 0.029 0.556 63 T N -3.803 110.849 114.554 0.164 0.000 0.541 63 T HA -0.409 3.981 4.350 0.066 0.000 0.774 63 T C -1.109 173.688 174.700 0.162 0.000 0.992 63 T CA 1.906 64.068 62.100 0.102 0.000 4.077 63 T CB 0.704 69.600 68.868 0.046 0.000 2.303 63 T HN -0.744 7.544 8.240 0.129 0.029 0.398 64 E N 1.719 121.987 120.200 0.113 0.000 2.158 64 E HA 0.139 4.606 4.350 0.195 0.000 0.271 64 E C -1.089 175.577 176.600 0.110 0.000 0.911 64 E CA -0.261 56.219 56.400 0.133 0.000 0.767 64 E CB 1.309 31.066 29.700 0.095 0.000 1.120 64 E HN 0.155 8.560 8.360 0.075 0.000 0.405 65 D N 1.987 122.471 120.400 0.140 0.000 1.356 65 D HA -0.092 4.593 4.640 0.075 0.000 0.782 65 D C 0.390 176.761 176.300 0.119 0.000 0.612 65 D CA 0.803 54.860 54.000 0.095 0.000 1.278 65 D CB -0.147 40.681 40.800 0.046 0.000 1.260 65 D HN 0.396 8.887 8.370 0.201 0.000 0.451 66 N N 1.462 120.279 118.700 0.194 0.000 2.420 66 N HA 0.063 4.891 4.740 0.146 0.000 0.185 66 N C -0.087 175.570 175.510 0.246 0.000 1.033 66 N CA 0.616 53.799 53.050 0.222 0.000 0.879 66 N CB 1.077 39.742 38.487 0.297 0.000 1.071 66 N HN 0.220 8.752 8.380 0.252 0.000 0.437 67 G N -1.522 107.475 108.800 0.330 0.000 3.162 67 G HA2 -0.174 3.925 3.960 0.233 0.000 0.599 67 G HA3 -0.174 3.893 3.960 0.179 0.000 0.599 67 G C -1.590 173.441 174.900 0.219 0.000 1.335 67 G CA -0.623 44.624 45.100 0.244 0.000 1.091 67 G HN -0.416 8.148 8.290 0.456 0.000 0.570 68 F N 2.126 122.094 119.950 0.030 0.000 2.664 68 F HA 0.203 4.565 4.527 -0.275 0.000 0.303 68 F C -0.186 175.604 175.800 -0.015 0.000 1.092 68 F CA -1.046 56.875 58.000 -0.131 0.000 1.305 68 F CB 1.504 40.379 39.000 -0.207 0.000 1.054 68 F HN -0.051 8.440 8.300 0.318 0.000 0.565 69 H N 3.156 122.208 119.070 -0.031 0.000 2.638 69 H HA 0.100 4.621 4.556 -0.057 0.000 0.232 69 H C -1.183 174.073 175.328 -0.120 0.000 1.756 69 H CA -0.648 55.367 56.048 -0.056 0.000 1.234 69 H CB -1.507 28.262 29.762 0.011 0.000 1.616 69 H HN 0.067 8.404 8.280 0.212 0.070 0.510 70 A N 1.175 123.917 122.820 -0.130 0.000 2.716 70 A HA 0.026 4.260 4.320 -0.143 0.000 0.206 70 A C -0.790 176.644 177.584 -0.251 0.000 1.811 70 A CA 0.068 52.001 52.037 -0.174 0.000 1.537 70 A CB 0.610 19.524 19.000 -0.143 0.000 0.975 70 A HN -0.252 7.646 8.150 -0.287 0.080 0.698 71 I N 0.942 121.281 120.570 -0.384 0.000 2.141 71 I HA -0.359 3.555 4.170 -0.426 0.000 0.236 71 I C 1.553 177.528 176.117 -0.237 0.000 1.071 71 I CA 1.822 62.868 61.300 -0.424 0.000 1.345 71 I CB -0.468 37.164 38.000 -0.615 0.000 1.066 71 I HN -0.284 7.685 8.210 -0.402 0.000 0.406 72 G N -1.950 106.741 108.800 -0.182 0.000 2.462 72 G HA2 -0.395 3.492 3.960 -0.122 0.000 0.220 72 G HA3 -0.395 3.502 3.960 -0.104 0.000 0.220 72 G C 0.720 175.557 174.900 -0.104 0.000 1.121 72 G CA 2.020 47.046 45.100 -0.124 0.000 0.758 72 G HN 0.251 8.427 8.290 -0.189 0.000 0.559 73 Q N -1.877 117.858 119.800 -0.109 0.000 2.311 73 Q HA -0.165 4.130 4.340 -0.075 0.000 0.203 73 Q C 1.171 177.122 176.000 -0.083 0.000 0.954 73 Q CA 1.912 57.661 55.803 -0.089 0.000 0.885 73 Q CB -0.143 28.537 28.738 -0.095 0.000 0.963 73 Q HN 0.177 8.334 8.270 -0.128 0.036 0.471 74 M N -2.125 117.414 119.600 -0.102 0.000 2.466 74 M HA -0.071 4.372 4.480 -0.062 0.000 0.265 74 M C 0.103 176.351 176.300 -0.086 0.000 1.122 74 M CA 1.374 56.623 55.300 -0.086 0.000 1.157 74 M CB 2.185 34.730 32.600 -0.091 0.000 1.352 74 M HN -0.403 7.653 8.290 -0.131 0.155 0.464 75 C N -2.062 117.177 119.300 -0.101 0.000 2.397 75 C HA 0.189 4.621 4.460 -0.047 0.000 0.343 75 C C -0.352 174.614 174.990 -0.040 0.000 1.188 75 C CA -2.074 56.905 59.018 -0.065 0.000 1.992 75 C CB 3.070 30.762 27.740 -0.081 0.000 2.358 75 C HN -0.150 8.008 8.230 -0.120 0.000 0.518 76 E N 2.200 122.404 120.200 0.007 0.000 2.411 76 E HA -0.017 4.306 4.350 -0.045 0.000 0.204 76 E C -1.327 175.222 176.600 -0.086 0.000 1.059 76 E CA -0.208 56.178 56.400 -0.024 0.000 1.112 76 E CB -0.425 29.280 29.700 0.009 0.000 1.168 76 E HN 0.359 8.762 8.360 0.071 0.000 0.445 77 A N -0.642 122.109 122.820 -0.115 0.000 2.569 77 A HA 0.336 4.505 4.320 -0.253 0.000 0.290 77 A C -2.982 174.488 177.584 -0.190 0.000 1.136 77 A CA -2.303 49.594 52.037 -0.233 0.000 0.710 77 A CB 2.094 20.820 19.000 -0.457 0.000 1.303 77 A HN -0.857 7.156 8.150 -0.071 0.094 0.413 78 P HA 0.116 4.436 4.420 -0.167 0.000 0.276 78 P C -2.003 175.181 177.300 -0.193 0.000 1.253 78 P CA 0.028 63.002 63.100 -0.211 0.000 0.766 78 P CB 0.241 31.783 31.700 -0.264 0.000 0.845 79 V N 4.931 124.769 119.914 -0.127 0.000 2.406 79 V HA 0.213 4.387 4.120 -0.059 -0.090 0.272 79 V C -0.668 175.400 176.094 -0.043 0.000 1.043 79 V CA -0.229 62.030 62.300 -0.069 0.000 0.915 79 V CB 0.616 32.413 31.823 -0.044 0.000 0.988 79 V HN 0.283 8.403 8.190 -0.117 0.000 0.466 80 V N 3.116 123.018 119.914 -0.019 0.000 2.686 80 V HA 0.850 5.215 4.120 0.082 -0.196 0.306 80 V C -0.023 176.172 176.094 0.169 0.000 1.065 80 V CA -2.783 59.550 62.300 0.055 0.000 0.894 80 V CB 3.206 34.996 31.823 -0.055 0.000 1.004 80 V HN 0.965 9.024 8.190 -0.015 0.123 0.424 81 T N 1.294 115.960 114.554 0.188 0.000 2.856 81 T HA 0.121 4.811 4.350 0.127 -0.264 0.329 81 T C 2.083 176.922 174.700 0.232 0.000 1.094 81 T CA 0.347 62.546 62.100 0.165 0.000 1.112 81 T CB 1.286 70.216 68.868 0.104 0.000 1.009 81 T HN 0.536 8.891 8.240 0.192 0.000 0.550 82 R N 1.085 121.772 120.500 0.312 0.000 2.211 82 R HA -0.379 4.178 4.340 0.361 0.000 0.240 82 R C 1.981 178.340 176.300 0.098 0.000 1.144 82 R CA 2.810 59.097 56.100 0.313 0.000 0.992 82 R CB -1.463 29.075 30.300 0.396 0.000 0.869 82 R HN 0.216 8.688 8.270 0.338 0.000 0.462 83 E N 0.687 120.851 120.200 -0.060 0.000 2.147 83 E HA -0.393 3.803 4.350 -0.257 0.000 0.199 83 E C 1.810 178.051 176.600 -0.600 0.000 1.005 83 E CA 3.499 59.658 56.400 -0.402 0.000 0.810 83 E CB -0.605 28.707 29.700 -0.647 0.000 0.736 83 E HN -0.539 7.777 8.360 0.004 0.046 0.460 84 W N -0.153 120.806 121.300 -0.568 0.000 2.353 84 W HA -0.366 4.216 4.660 -0.130 0.000 0.319 84 W C 1.651 178.172 176.519 0.004 0.000 1.207 84 W CA 4.928 62.189 57.345 -0.140 0.000 1.291 84 W CB 0.099 29.672 29.460 0.188 0.000 1.159 84 W HN 0.000 8.146 8.180 -0.035 0.013 0.478 85 V N -1.720 118.287 119.914 0.156 0.000 2.324 85 V HA -0.604 3.370 4.120 -0.242 0.000 0.250 85 V C 2.337 178.325 176.094 -0.176 0.000 1.060 85 V CA 4.483 66.764 62.300 -0.031 0.000 1.042 85 V CB -0.522 31.411 31.823 0.182 0.000 0.650 85 V HN -0.454 8.007 8.190 0.452 0.000 0.450 86 L N 0.418 121.562 121.223 -0.132 0.000 2.023 86 L HA -0.336 3.914 4.340 -0.149 0.000 0.205 86 L C 1.585 178.338 176.870 -0.194 0.000 1.073 86 L CA 4.088 58.838 54.840 -0.149 0.000 0.745 86 L CB -0.157 41.843 42.059 -0.097 0.000 0.900 86 L HN 0.503 8.676 8.230 -0.080 0.009 0.435 87 D N -1.258 119.016 120.400 -0.210 0.000 2.178 87 D HA -0.293 4.284 4.640 -0.105 0.000 0.201 87 D C 2.770 178.958 176.300 -0.186 0.000 0.980 87 D CA 3.292 57.203 54.000 -0.148 0.000 0.842 87 D CB -0.154 40.608 40.800 -0.064 0.000 0.948 87 D HN 0.540 8.634 8.370 -0.253 0.124 0.472 88 S N -0.156 115.346 115.700 -0.330 0.000 2.362 88 S HA -0.132 4.297 4.470 -0.287 -0.131 0.221 88 S C 2.055 176.403 174.600 -0.419 0.000 1.032 88 S CA 3.474 61.427 58.200 -0.410 0.000 0.973 88 S CB 0.638 63.418 63.200 -0.701 0.000 0.849 88 S HN 0.128 8.082 8.310 -0.389 0.122 0.465 89 V N 1.557 121.198 119.914 -0.455 0.000 2.667 89 V HA -0.250 3.403 4.120 -0.779 0.000 0.252 89 V C 1.118 176.927 176.094 -0.475 0.000 1.065 89 V CA 3.065 65.026 62.300 -0.565 0.000 1.083 89 V CB 0.145 31.671 31.823 -0.495 0.000 0.692 89 V HN -0.089 7.749 8.190 -0.406 0.108 0.468 90 A N -0.055 122.588 122.820 -0.296 0.000 1.841 90 A HA -0.149 4.053 4.320 -0.197 0.000 0.214 90 A C 0.931 178.424 177.584 -0.152 0.000 1.195 90 A CA 2.687 54.606 52.037 -0.196 0.000 0.611 90 A CB 0.089 19.013 19.000 -0.126 0.000 0.835 90 A HN 0.098 7.957 8.150 -0.271 0.128 0.443 91 L N -3.825 117.330 121.223 -0.113 0.000 2.529 91 L HA 0.038 4.365 4.340 -0.022 0.000 0.223 91 L C -0.745 176.144 176.870 0.032 0.000 1.113 91 L CA -0.131 54.686 54.840 -0.038 0.000 0.861 91 L CB 1.439 43.486 42.059 -0.021 0.000 1.012 91 L HN -0.633 7.519 8.230 -0.130 0.000 0.461 92 Y N 0.232 120.423 120.300 -0.182 0.000 2.916 92 Y HA -0.432 4.020 4.550 -0.313 -0.090 0.095 92 Y C -1.683 174.095 175.900 -0.204 0.000 2.013 92 Y CA 0.906 58.869 58.100 -0.227 0.000 1.039 92 Y CB -2.429 35.923 38.460 -0.180 0.000 1.689 92 Y HN -0.111 7.931 8.280 -0.178 0.131 0.322 93 Q N 1.904 121.679 119.800 -0.042 0.000 2.795 93 Q HA 0.005 4.322 4.340 -0.040 0.000 0.225 93 Q C -1.595 174.373 176.000 -0.053 0.000 0.967 93 Q CA -0.737 55.040 55.803 -0.043 0.000 1.105 93 Q CB 4.122 32.858 28.738 -0.003 0.000 1.759 93 Q HN -0.094 8.082 8.270 -0.156 0.000 0.514 94 C N 5.807 125.141 119.300 0.057 0.000 2.758 94 C HA -0.221 4.457 4.460 0.362 0.000 0.384 94 C C 0.118 175.280 174.990 0.287 0.000 1.197 94 C CA 0.718 59.911 59.018 0.291 0.000 1.337 94 C CB -1.974 26.033 27.740 0.445 0.000 1.996 94 C HN 0.637 8.900 8.230 0.056 0.000 0.579 95 Q N 5.415 125.344 119.800 0.215 0.000 2.454 95 Q HA -0.043 4.417 4.340 0.200 0.000 0.247 95 Q C -0.187 176.122 176.000 0.514 0.000 1.028 95 Q CA -1.295 54.680 55.803 0.287 0.000 0.910 95 Q CB 0.865 29.750 28.738 0.245 0.000 1.276 95 Q HN -0.148 8.107 8.270 -0.007 0.011 0.489 96 E N -0.052 120.327 120.200 0.298 0.000 2.366 96 E HA -0.123 4.342 4.350 0.192 0.000 0.266 96 E C 0.691 177.410 176.600 0.199 0.000 1.015 96 E CA 0.601 57.117 56.400 0.195 0.000 0.906 96 E CB -0.355 29.378 29.700 0.056 0.000 0.979 96 E HN 0.387 8.867 8.360 0.200 0.000 0.443 97 L N 4.398 125.658 121.223 0.061 0.000 2.141 97 L HA -0.320 3.972 4.340 -0.080 0.000 0.209 97 L C 1.668 178.490 176.870 -0.081 0.000 1.094 97 L CA 3.854 58.618 54.840 -0.126 0.000 0.763 97 L CB -0.277 41.555 42.059 -0.378 0.000 0.908 97 L HN 0.499 8.747 8.230 0.030 0.000 0.437 98 D N -4.100 116.248 120.400 -0.087 0.000 2.271 98 D HA -0.263 4.327 4.640 -0.083 0.000 0.207 98 D C 1.014 177.233 176.300 -0.136 0.000 0.983 98 D CA 3.111 57.056 54.000 -0.092 0.000 0.878 98 D CB -0.658 40.096 40.800 -0.076 0.000 0.920 98 D HN 0.222 8.529 8.370 -0.070 0.021 0.479 99 T N -2.244 112.160 114.554 -0.250 0.000 3.055 99 T HA -0.165 3.995 4.350 -0.316 0.000 0.265 99 T C 0.017 174.341 174.700 -0.627 0.000 1.111 99 T CA 2.146 63.941 62.100 -0.510 0.000 1.118 99 T CB 0.566 68.963 68.868 -0.785 0.000 0.909 99 T HN -0.576 7.387 8.240 -0.202 0.156 0.501 100 Y N -2.845 117.504 120.300 0.081 0.000 2.738 100 Y HA 0.138 4.730 4.550 0.070 0.000 0.249 100 Y C -1.953 173.968 175.900 0.035 0.000 1.157 100 Y CA -1.541 56.608 58.100 0.083 0.000 1.189 100 Y CB 0.049 38.608 38.460 0.165 0.000 1.262 100 Y HN -0.130 7.903 8.280 -0.126 0.172 0.554 101 L N -0.562 120.703 121.223 0.069 0.000 2.469 101 L HA 0.609 5.195 4.340 0.026 -0.231 0.253 101 L C 0.616 177.504 176.870 0.031 0.000 1.143 101 L CA -1.843 53.008 54.840 0.019 0.000 0.804 101 L CB 2.279 44.311 42.059 -0.045 0.000 1.214 101 L HN -0.594 7.531 8.230 0.005 0.108 0.476 102 I N 2.174 122.756 120.570 0.019 0.000 2.769 102 I HA -0.160 4.052 4.170 0.069 0.000 0.285 102 I C -0.653 175.470 176.117 0.011 0.000 1.173 102 I CA -0.042 61.278 61.300 0.033 0.000 1.389 102 I CB -1.312 36.698 38.000 0.016 0.000 1.404 102 I HN 0.193 8.401 8.210 -0.002 0.000 0.544 103 P HA -0.195 4.222 4.420 -0.005 0.000 0.211 103 P C -0.729 176.565 177.300 -0.009 0.000 1.179 103 P CA 0.778 63.878 63.100 0.001 0.000 0.910 103 P CB 0.380 32.083 31.700 0.005 0.000 0.785 104 Q N -1.134 118.657 119.800 -0.015 0.000 2.401 104 Q HA -0.250 4.053 4.340 -0.061 0.000 0.355 104 Q C -1.709 174.276 176.000 -0.025 0.000 1.355 104 Q CA 0.649 56.433 55.803 -0.031 0.000 0.971 104 Q CB -1.185 27.543 28.738 -0.016 0.000 1.102 104 Q HN 0.267 8.531 8.270 -0.011 0.000 0.309 105 I N -2.152 118.401 120.570 -0.028 0.000 2.994 105 I HA 0.433 4.590 4.170 -0.022 0.000 0.306 105 I C -2.495 173.611 176.117 -0.019 0.000 1.195 105 I CA -3.129 58.158 61.300 -0.022 0.000 1.001 105 I CB 1.313 39.305 38.000 -0.014 0.000 1.244 105 I HN -0.206 7.981 8.210 -0.037 0.000 0.437 106 P HA -0.061 4.369 4.420 0.016 0.000 0.269 106 P C -0.845 176.486 177.300 0.051 0.000 1.215 106 P CA 0.071 63.169 63.100 -0.004 0.000 0.780 106 P CB 0.433 32.102 31.700 -0.051 0.000 0.898 107 H N -1.261 117.759 119.070 -0.084 0.000 1.455 107 H HA -0.348 4.188 4.556 -0.033 0.000 0.091 107 H C -1.405 173.913 175.328 -0.016 0.000 1.628 107 H CA 0.959 56.963 56.048 -0.073 0.000 1.900 107 H CB 0.226 29.863 29.762 -0.207 0.000 2.255 107 H HN 0.255 8.629 8.280 0.157 0.000 0.961 108 S N -1.393 114.359 115.700 0.088 0.000 4.074 108 S HA -0.005 4.489 4.470 0.041 0.000 0.220 108 S C -0.862 173.757 174.600 0.033 0.000 1.164 108 S CA 1.133 59.372 58.200 0.065 0.000 1.020 108 S CB 1.307 64.564 63.200 0.094 0.000 1.299 108 S HN 0.070 8.394 8.310 0.023 0.000 0.509 109 H N 1.773 120.927 119.070 0.141 0.000 2.587 109 H HA 0.338 4.978 4.556 0.139 0.000 0.325 109 H C -1.111 174.376 175.328 0.265 0.000 1.012 109 H CA -0.393 55.745 56.048 0.150 0.000 1.213 109 H CB 0.191 29.977 29.762 0.040 0.000 1.431 109 H HN -0.238 8.169 8.280 0.211 0.000 0.492 110 Y N 0.000 120.375 120.300 0.125 0.000 2.660 110 Y HA 0.000 4.628 4.550 0.131 0.000 0.201 110 Y CA 0.000 58.181 58.100 0.134 0.000 1.940 110 Y CB 0.000 38.591 38.460 0.219 0.000 1.050 110 Y HN 0.000 8.305 8.280 0.041 0.000 0.758