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 2e44_1_A DATA FIRST_RESID 66 DATA SEQUENCE GSSGSSGSVP KRQRIRKLQI RNIPPHLQWE VLDSLLVQYG VVESCEQVNT DATA SEQUENCE DSETAVVNVT YSSKDQARQA LDKLNGFQLE NFTLKVAYIP DEMAAQ 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 66 G C 0.000 174.900 174.900 0.000 0.000 0.946 66 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 67 S N -0.112 115.588 115.700 0.000 0.000 2.572 67 S HA -0.092 4.378 4.470 0.000 0.000 0.262 67 S C -0.029 174.571 174.600 0.001 0.000 1.375 67 S CA -0.353 57.847 58.200 0.000 0.000 0.996 67 S CB 0.863 64.063 63.200 0.000 0.000 0.892 67 S HN -0.132 8.178 8.310 -0.000 0.000 0.562 68 S N 1.767 117.467 115.700 0.001 0.000 2.835 68 S HA 0.138 4.609 4.470 0.001 0.000 0.286 68 S C -0.567 174.034 174.600 0.001 0.000 1.194 68 S CA 0.219 58.420 58.200 0.001 0.000 1.031 68 S CB -0.268 62.932 63.200 0.001 0.000 1.216 68 S HN 0.271 8.581 8.310 0.000 0.000 0.502 69 G N 4.039 112.839 108.800 0.001 0.000 4.956 69 G HA2 0.130 4.090 3.960 0.001 0.000 0.290 69 G HA3 0.130 4.090 3.960 0.001 0.000 0.290 69 G C -1.387 173.514 174.900 0.001 0.000 1.352 69 G CA 0.081 45.182 45.100 0.001 0.000 0.983 69 G HN 0.059 8.349 8.290 0.001 0.000 0.581 70 S N 1.197 116.898 115.700 0.001 0.000 2.575 70 S HA 0.219 4.690 4.470 0.001 0.000 0.278 70 S C -0.669 173.932 174.600 0.002 0.000 1.139 70 S CA -0.472 57.729 58.200 0.001 0.000 0.954 70 S CB 2.217 65.418 63.200 0.002 0.000 1.054 70 S HN -0.412 7.898 8.310 0.001 0.000 0.483 71 S N 4.137 119.838 115.700 0.002 0.000 2.756 71 S HA 0.255 4.726 4.470 0.002 0.000 0.303 71 S C 0.090 174.691 174.600 0.002 0.000 1.135 71 S CA -0.300 57.901 58.200 0.002 0.000 1.066 71 S CB 0.707 63.908 63.200 0.001 0.000 1.008 71 S HN 0.138 8.448 8.310 0.001 0.000 0.482 72 G N 4.614 113.415 108.800 0.002 0.000 2.291 72 G HA2 -0.023 3.938 3.960 0.002 0.000 0.249 72 G HA3 -0.023 3.938 3.960 0.002 0.000 0.249 72 G C -1.173 173.728 174.900 0.002 0.000 1.340 72 G CA -0.409 44.692 45.100 0.002 0.000 1.017 72 G HN 0.048 8.339 8.290 0.002 0.000 0.470 73 S N 2.389 118.091 115.700 0.003 0.000 2.466 73 S HA 0.188 4.660 4.470 0.003 0.000 0.313 73 S C 0.625 175.227 174.600 0.003 0.000 1.078 73 S CA -1.107 57.095 58.200 0.003 0.000 1.115 73 S CB 0.335 63.536 63.200 0.003 0.000 1.006 73 S HN 0.024 8.336 8.310 0.002 0.000 0.487 74 V N 3.253 123.169 119.914 0.004 0.000 2.872 74 V HA 0.085 4.207 4.120 0.004 0.000 0.307 74 V C -0.968 175.129 176.094 0.005 0.000 1.072 74 V CA -2.650 59.653 62.300 0.004 0.000 1.148 74 V CB -0.856 30.969 31.823 0.004 0.000 0.954 74 V HN 0.091 8.283 8.190 0.004 0.000 0.490 75 P HA 0.134 4.557 4.420 0.005 0.000 0.274 75 P C -1.275 176.029 177.300 0.007 0.000 1.260 75 P CA -0.481 62.622 63.100 0.005 0.000 0.793 75 P CB 0.883 32.586 31.700 0.005 0.000 1.048 76 K N -1.781 118.623 120.400 0.008 0.000 3.135 76 K HA 0.212 4.723 4.320 0.010 -0.185 0.210 76 K C -0.471 176.136 176.600 0.010 0.000 1.176 76 K CA -0.133 56.160 56.287 0.010 0.000 1.064 76 K CB 0.366 32.872 32.500 0.011 0.000 1.009 76 K HN 0.048 8.302 8.250 0.007 0.000 0.472 77 R N -0.171 120.335 120.500 0.009 0.000 3.039 77 R HA 0.112 4.458 4.340 0.011 0.000 0.336 77 R C -0.856 175.451 176.300 0.011 0.000 1.258 77 R CA -0.295 55.811 56.100 0.010 0.000 1.125 77 R CB -0.127 30.178 30.300 0.008 0.000 1.427 77 R HN -0.286 7.930 8.270 0.008 0.059 0.588 78 Q N -0.324 119.483 119.800 0.013 0.000 2.416 78 Q HA 0.186 4.533 4.340 0.012 0.000 0.279 78 Q C -0.738 175.273 176.000 0.019 0.000 1.101 78 Q CA -1.315 54.496 55.803 0.013 0.000 0.830 78 Q CB 1.466 30.210 28.738 0.011 0.000 1.402 78 Q HN -0.340 7.858 8.270 0.014 0.080 0.445 79 R N -1.649 118.862 120.500 0.019 0.000 3.336 79 R HA -0.300 4.054 4.340 0.022 0.000 0.260 79 R C -1.358 174.964 176.300 0.037 0.000 1.032 79 R CA 0.576 56.692 56.100 0.026 0.000 0.693 79 R CB -2.213 28.103 30.300 0.027 0.000 1.134 79 R HN 0.455 8.733 8.270 0.014 0.000 0.433 80 I N -0.862 119.728 120.570 0.034 0.000 2.317 80 I HA 0.057 4.253 4.170 0.044 0.000 0.286 80 I C 0.122 176.271 176.117 0.054 0.000 1.119 80 I CA -0.482 60.842 61.300 0.040 0.000 1.228 80 I CB -0.882 37.134 38.000 0.027 0.000 1.476 80 I HN 0.064 8.290 8.210 0.027 0.000 0.514 81 R N 6.359 126.908 120.500 0.082 0.000 3.541 81 R HA 0.118 4.527 4.340 0.114 0.000 0.277 81 R C -0.419 175.964 176.300 0.137 0.000 1.539 81 R CA -1.898 54.280 56.100 0.130 0.000 1.338 81 R CB -2.401 28.005 30.300 0.178 0.000 1.343 81 R HN 0.044 8.365 8.270 0.085 0.000 0.623 82 K N -0.366 120.078 120.400 0.073 0.000 2.604 82 K HA -0.358 4.091 4.320 0.002 -0.128 0.278 82 K C -0.808 175.808 176.600 0.026 0.000 0.975 82 K CA 1.595 57.900 56.287 0.029 0.000 1.066 82 K CB 0.406 32.914 32.500 0.012 0.000 0.840 82 K HN -0.608 7.574 8.250 0.060 0.103 0.491 83 L N 0.443 121.642 121.223 -0.040 0.000 2.365 83 L HA 0.397 4.686 4.340 -0.085 0.000 0.273 83 L C -1.605 175.208 176.870 -0.095 0.000 1.000 83 L CA -1.301 53.484 54.840 -0.092 0.000 0.819 83 L CB 3.625 45.598 42.059 -0.143 0.000 1.284 83 L HN 0.690 8.774 8.230 -0.067 0.105 0.418 84 Q N 3.432 123.178 119.800 -0.090 0.000 2.307 84 Q HA 0.876 5.501 4.340 -0.069 -0.327 0.262 84 Q C -1.257 174.690 176.000 -0.088 0.000 0.961 84 Q CA -1.425 54.335 55.803 -0.072 0.000 0.882 84 Q CB 2.779 31.492 28.738 -0.042 0.000 1.264 84 Q HN 0.227 8.438 8.270 -0.098 0.000 0.446 85 I N 7.512 128.029 120.570 -0.089 0.000 2.406 85 I HA 0.868 5.197 4.170 -0.088 -0.211 0.290 85 I C -1.129 174.945 176.117 -0.073 0.000 0.999 85 I CA -1.133 60.112 61.300 -0.093 0.000 1.124 85 I CB 1.671 39.597 38.000 -0.124 0.000 1.289 85 I HN 0.780 8.939 8.210 -0.085 0.000 0.441 86 R N 3.748 124.216 120.500 -0.053 0.000 2.987 86 R HA 0.633 5.072 4.340 -0.056 -0.132 0.248 86 R C -0.188 176.095 176.300 -0.027 0.000 1.264 86 R CA -1.913 54.162 56.100 -0.042 0.000 1.026 86 R CB 3.366 33.653 30.300 -0.022 0.000 1.286 86 R HN 0.956 9.086 8.270 -0.047 0.111 0.483 87 N N -4.156 114.532 118.700 -0.021 0.000 2.747 87 N HA -0.383 4.378 4.740 0.036 0.000 0.249 87 N C -1.078 174.401 175.510 -0.053 0.000 1.107 87 N CA 1.502 54.567 53.050 0.025 0.000 0.707 87 N CB -1.161 37.390 38.487 0.106 0.000 1.054 87 N HN 0.349 8.712 8.380 -0.029 0.000 0.555 88 I N -1.867 118.602 120.570 -0.168 0.000 2.365 88 I HA 0.254 4.335 4.170 -0.149 0.000 0.291 88 I C -2.094 173.738 176.117 -0.474 0.000 1.004 88 I CA -2.560 58.602 61.300 -0.230 0.000 1.311 88 I CB 1.225 39.114 38.000 -0.185 0.000 1.401 88 I HN -0.782 7.321 8.210 -0.150 0.017 0.491 89 P HA 0.314 3.891 4.420 -1.405 0.000 0.271 89 P C -1.612 175.370 177.300 -0.530 0.000 1.226 89 P CA -1.565 61.063 63.100 -0.786 0.000 0.765 89 P CB -0.400 31.077 31.700 -0.372 0.000 0.835 90 P HA -0.097 4.224 4.420 -0.165 0.000 0.239 90 P C -0.327 176.918 177.300 -0.093 0.000 1.184 90 P CA 1.054 63.991 63.100 -0.272 0.000 0.760 90 P CB 0.305 31.883 31.700 -0.202 0.000 0.884 91 H N -1.684 117.367 119.070 -0.031 0.000 2.388 91 H HA 0.026 4.593 4.556 0.019 0.000 0.304 91 H C 0.735 176.076 175.328 0.022 0.000 1.049 91 H CA 0.125 56.181 56.048 0.014 0.000 1.371 91 H CB 0.063 29.850 29.762 0.042 0.000 1.436 91 H HN -0.262 7.559 8.280 -0.587 0.108 0.544 92 L N 0.705 121.986 121.223 0.097 0.000 2.529 92 L HA -0.205 4.187 4.340 0.087 0.000 0.287 92 L C -1.013 175.893 176.870 0.060 0.000 1.241 92 L CA 0.303 55.180 54.840 0.062 0.000 0.857 92 L CB 0.659 42.723 42.059 0.009 0.000 1.113 92 L HN -0.685 7.632 8.230 0.029 -0.070 0.504 93 Q N 2.096 121.936 119.800 0.066 0.000 2.235 93 Q HA 0.042 4.457 4.340 0.126 0.000 0.250 93 Q C 0.671 176.740 176.000 0.116 0.000 0.909 93 Q CA -0.643 55.221 55.803 0.102 0.000 0.910 93 Q CB 1.086 29.878 28.738 0.091 0.000 1.223 93 Q HN -0.006 8.299 8.270 0.057 0.000 0.432 94 W N 6.434 127.727 121.300 -0.011 0.000 2.317 94 W HA -0.455 4.190 4.660 -0.026 0.000 0.318 94 W C 0.695 177.205 176.519 -0.015 0.000 1.227 94 W CA 4.889 62.222 57.345 -0.019 0.000 1.269 94 W CB 0.397 29.845 29.460 -0.021 0.000 1.155 94 W HN 0.696 9.077 8.180 0.335 0.000 0.484 95 E N -3.227 117.131 120.200 0.264 0.000 2.253 95 E HA -0.439 4.032 4.350 0.202 0.000 0.202 95 E C 2.039 178.667 176.600 0.046 0.000 1.014 95 E CA 2.696 59.188 56.400 0.153 0.000 0.823 95 E CB -1.051 28.715 29.700 0.111 0.000 0.736 95 E HN 0.295 8.828 8.360 0.289 0.000 0.478 96 V N -0.654 119.264 119.914 0.007 0.000 2.379 96 V HA -0.309 3.799 4.120 -0.021 0.000 0.243 96 V C 1.758 177.785 176.094 -0.112 0.000 1.035 96 V CA 3.391 65.669 62.300 -0.037 0.000 1.035 96 V CB -0.102 31.710 31.823 -0.019 0.000 0.673 96 V HN -0.058 7.976 8.190 0.034 0.177 0.457 97 L N 0.746 121.843 121.223 -0.210 0.000 1.990 97 L HA -0.455 3.731 4.340 -0.258 0.000 0.213 97 L C 1.411 178.118 176.870 -0.272 0.000 1.072 97 L CA 3.356 58.001 54.840 -0.325 0.000 0.755 97 L CB -0.511 41.181 42.059 -0.611 0.000 0.889 97 L HN -0.532 7.494 8.230 -0.204 0.081 0.432 98 D N -2.315 117.925 120.400 -0.267 0.000 2.160 98 D HA -0.471 4.085 4.640 -0.140 0.000 0.189 98 D C 2.173 178.434 176.300 -0.065 0.000 1.003 98 D CA 3.751 57.678 54.000 -0.121 0.000 0.846 98 D CB -0.153 40.651 40.800 0.006 0.000 0.949 98 D HN -0.301 7.869 8.370 -0.333 0.000 0.446 99 S N -0.623 115.044 115.700 -0.056 0.000 2.365 99 S HA -0.322 4.131 4.470 -0.028 0.000 0.225 99 S C 2.233 176.786 174.600 -0.079 0.000 1.039 99 S CA 3.640 61.810 58.200 -0.049 0.000 1.033 99 S CB -0.236 62.937 63.200 -0.045 0.000 0.887 99 S HN -0.754 7.523 8.310 -0.054 0.000 0.447 100 L N 0.329 121.485 121.223 -0.111 0.000 2.042 100 L HA -0.393 3.808 4.340 -0.231 0.000 0.210 100 L C 2.056 178.922 176.870 -0.006 0.000 1.076 100 L CA 2.958 57.709 54.840 -0.149 0.000 0.749 100 L CB -0.251 41.694 42.059 -0.189 0.000 0.893 100 L HN -0.511 7.577 8.230 -0.118 0.071 0.432 101 L N -2.044 119.209 121.223 0.050 0.000 1.950 101 L HA -0.308 4.260 4.340 0.379 0.000 0.210 101 L C 2.910 179.951 176.870 0.284 0.000 1.079 101 L CA 2.961 57.923 54.840 0.203 0.000 0.754 101 L CB -0.416 41.652 42.059 0.014 0.000 0.889 101 L HN -0.203 7.901 8.230 -0.042 0.102 0.433 102 V N -5.406 114.595 119.914 0.145 0.000 2.370 102 V HA -0.483 3.953 4.120 0.222 -0.183 0.252 102 V C 1.116 177.254 176.094 0.075 0.000 1.068 102 V CA 2.901 65.283 62.300 0.137 0.000 1.061 102 V CB -0.374 31.488 31.823 0.064 0.000 0.656 102 V HN -0.333 7.900 8.190 0.072 0.000 0.455 103 Q N -3.251 116.534 119.800 -0.026 0.000 2.133 103 Q HA -0.345 3.929 4.340 -0.110 0.000 0.208 103 Q C 2.599 178.487 176.000 -0.187 0.000 0.991 103 Q CA 2.630 58.337 55.803 -0.161 0.000 0.867 103 Q CB -0.014 28.532 28.738 -0.320 0.000 0.911 103 Q HN -0.162 8.072 8.270 -0.028 0.019 0.417 104 Y N -2.866 117.416 120.300 -0.030 0.000 2.153 104 Y HA -0.290 4.209 4.550 -0.085 0.000 0.289 104 Y C 0.367 176.165 175.900 -0.169 0.000 1.127 104 Y CA 2.038 60.078 58.100 -0.100 0.000 1.131 104 Y CB 0.763 39.146 38.460 -0.127 0.000 0.995 104 Y HN -0.190 8.007 8.280 0.044 0.110 0.505 105 G N -5.297 103.503 108.800 0.000 0.000 2.753 105 G HA2 0.032 4.017 3.960 -0.043 0.000 0.303 105 G HA3 0.032 3.806 3.960 -0.302 0.005 0.303 105 G C -2.839 172.140 174.900 0.132 0.000 1.242 105 G CA -0.296 44.757 45.100 -0.077 0.000 0.810 105 G HN -0.898 7.495 8.290 0.173 0.000 0.515 106 V N 1.521 121.531 119.914 0.159 0.000 2.284 106 V HA 0.104 4.327 4.120 0.171 0.000 0.260 106 V C -0.892 175.418 176.094 0.360 0.000 1.084 106 V CA -2.253 60.174 62.300 0.212 0.000 0.894 106 V CB 0.136 32.030 31.823 0.119 0.000 1.119 106 V HN 0.120 8.520 8.190 0.068 -0.169 0.484 107 V N 7.533 127.642 119.914 0.324 0.000 2.409 107 V HA -0.247 3.794 4.120 -0.133 0.000 0.270 107 V C -0.314 175.781 176.094 0.001 0.000 1.019 107 V CA 0.792 63.099 62.300 0.011 0.000 1.066 107 V CB 0.763 32.477 31.823 -0.183 0.000 1.021 107 V HN -0.147 8.220 8.190 0.296 0.000 0.476 108 E N 8.893 129.094 120.200 0.001 0.000 2.058 108 E HA -0.241 4.129 4.350 0.033 0.000 0.194 108 E C -0.431 176.161 176.600 -0.013 0.000 0.997 108 E CA 2.156 58.562 56.400 0.010 0.000 0.801 108 E CB 0.565 30.276 29.700 0.017 0.000 0.746 108 E HN 0.512 8.798 8.360 0.009 0.080 0.450 109 S N -5.348 110.321 115.700 -0.051 0.000 2.543 109 S HA 0.062 4.525 4.470 -0.012 0.000 0.274 109 S C -2.616 171.948 174.600 -0.059 0.000 1.149 109 S CA -0.001 58.179 58.200 -0.033 0.000 0.866 109 S CB 1.666 64.857 63.200 -0.014 0.000 1.111 109 S HN -0.461 7.793 8.310 -0.094 0.000 0.457 110 C N 6.147 125.442 119.300 -0.009 0.000 2.301 110 C HA 0.581 5.156 4.460 -0.061 -0.151 0.313 110 C C -0.747 174.289 174.990 0.077 0.000 1.121 110 C CA -1.910 57.114 59.018 0.009 0.000 1.507 110 C CB 0.624 28.395 27.740 0.051 0.000 1.975 110 C HN 0.446 8.690 8.230 0.023 0.000 0.425 111 E N 7.379 127.600 120.200 0.035 0.000 2.318 111 E HA 0.122 4.507 4.350 0.058 0.000 0.265 111 E C -1.199 175.453 176.600 0.087 0.000 1.069 111 E CA -0.906 55.525 56.400 0.050 0.000 0.893 111 E CB 2.723 32.432 29.700 0.015 0.000 1.076 111 E HN -0.004 8.352 8.360 -0.008 0.000 0.414 112 Q N 1.861 121.715 119.800 0.091 0.000 2.227 112 Q HA 0.095 4.539 4.340 0.173 0.000 0.245 112 Q C -0.835 175.197 176.000 0.054 0.000 0.926 112 Q CA 0.139 56.010 55.803 0.113 0.000 0.895 112 Q CB 1.834 30.631 28.738 0.097 0.000 1.230 112 Q HN 0.288 8.593 8.270 0.060 0.000 0.450 113 V N 2.331 122.274 119.914 0.049 0.000 3.048 113 V HA 0.228 4.358 4.120 0.017 0.000 0.303 113 V C -2.846 173.259 176.094 0.017 0.000 1.214 113 V CA -1.390 60.922 62.300 0.021 0.000 0.984 113 V CB 4.331 36.158 31.823 0.007 0.000 1.054 113 V HN 0.329 8.562 8.190 0.071 0.000 0.430 114 N N 0.487 119.192 118.700 0.008 0.000 2.531 114 N HA 0.215 4.957 4.740 0.004 0.000 0.268 114 N C -0.812 174.698 175.510 0.000 0.000 1.023 114 N CA -1.472 51.581 53.050 0.004 0.000 0.896 114 N CB 0.567 39.057 38.487 0.004 0.000 1.233 114 N HN 0.142 8.526 8.380 0.007 0.000 0.512 115 T N 2.946 117.498 114.554 -0.003 0.000 3.278 115 T HA -0.057 4.293 4.350 -0.000 0.000 0.251 115 T C -0.359 174.341 174.700 -0.000 0.000 1.039 115 T CA -0.733 61.366 62.100 -0.002 0.000 0.935 115 T CB 0.127 68.993 68.868 -0.004 0.000 1.034 115 T HN 0.428 8.665 8.240 -0.006 0.000 0.575 116 D N -0.351 120.049 120.400 -0.000 0.000 2.723 116 D HA -0.203 4.438 4.640 0.001 0.000 0.236 116 D C -1.460 174.841 176.300 0.002 0.000 1.138 116 D CA 1.478 55.479 54.000 0.002 0.000 0.676 116 D CB -0.481 40.321 40.800 0.004 0.000 1.069 116 D HN 0.041 8.295 8.370 -0.000 0.115 0.430 117 S N -1.992 113.707 115.700 -0.002 0.000 2.599 117 S HA 0.208 4.681 4.470 0.006 0.000 0.287 117 S C 0.039 174.631 174.600 -0.014 0.000 1.105 117 S CA -1.245 56.954 58.200 -0.002 0.000 0.899 117 S CB 1.649 64.848 63.200 -0.001 0.000 1.100 117 S HN -0.212 8.086 8.310 -0.006 0.008 0.482 118 E N 2.317 122.511 120.200 -0.009 0.000 2.021 118 E HA -0.151 4.188 4.350 -0.018 0.000 0.200 118 E C 0.245 176.792 176.600 -0.087 0.000 1.015 118 E CA 1.976 58.360 56.400 -0.027 0.000 0.824 118 E CB 0.087 29.788 29.700 0.003 0.000 0.762 118 E HN 0.259 8.624 8.360 0.008 0.000 0.454 119 T N -2.348 112.126 114.554 -0.133 0.000 2.856 119 T HA -0.320 3.870 4.350 -0.381 -0.069 0.329 119 T C -0.209 174.398 174.700 -0.154 0.000 1.094 119 T CA -0.061 61.891 62.100 -0.246 0.000 1.112 119 T CB 0.868 69.580 68.868 -0.260 0.000 1.009 119 T HN -0.356 7.835 8.240 -0.081 0.000 0.550 120 A N 2.851 125.568 122.820 -0.172 0.000 2.371 120 A HA 0.062 4.352 4.320 -0.051 0.000 0.257 120 A C -1.729 175.808 177.584 -0.078 0.000 1.089 120 A CA -0.094 51.889 52.037 -0.090 0.000 0.794 120 A CB 1.463 20.421 19.000 -0.071 0.000 1.029 120 A HN 0.396 8.291 8.150 -0.252 0.104 0.488 121 V N 0.781 120.674 119.914 -0.035 0.000 2.638 121 V HA 0.899 5.167 4.120 -0.060 -0.184 0.306 121 V C -0.999 175.087 176.094 -0.012 0.000 1.052 121 V CA -1.717 60.562 62.300 -0.036 0.000 0.885 121 V CB 2.378 34.187 31.823 -0.024 0.000 0.999 121 V HN 0.134 8.321 8.190 -0.004 0.000 0.424 122 V N -0.140 119.747 119.914 -0.045 0.000 3.159 122 V HA 0.477 4.691 4.120 0.025 -0.078 0.308 122 V C -2.609 173.450 176.094 -0.058 0.000 1.190 122 V CA -2.819 59.464 62.300 -0.028 0.000 1.037 122 V CB 3.700 35.479 31.823 -0.074 0.000 1.060 122 V HN 0.466 8.613 8.190 -0.073 0.000 0.437 123 N N 1.970 120.644 118.700 -0.042 0.000 2.417 123 N HA 0.750 5.636 4.740 -0.079 -0.194 0.274 123 N C -1.072 174.375 175.510 -0.105 0.000 0.987 123 N CA -1.389 51.621 53.050 -0.065 0.000 0.912 123 N CB 2.251 40.716 38.487 -0.037 0.000 1.177 123 N HN 0.590 8.853 8.380 -0.007 0.113 0.490 124 V N 4.639 124.455 119.914 -0.164 0.000 2.439 124 V HA 0.119 4.078 4.120 -0.268 0.000 0.282 124 V C -0.879 175.046 176.094 -0.280 0.000 1.039 124 V CA -0.552 61.578 62.300 -0.283 0.000 0.913 124 V CB 1.570 33.149 31.823 -0.406 0.000 0.983 124 V HN 0.943 8.942 8.190 -0.149 0.101 0.460 125 T N 9.603 123.972 114.554 -0.307 0.000 2.991 125 T HA 0.354 4.639 4.350 -0.110 0.000 0.347 125 T C -1.348 173.238 174.700 -0.190 0.000 1.122 125 T CA -1.468 60.526 62.100 -0.177 0.000 1.062 125 T CB -0.280 68.541 68.868 -0.079 0.000 1.043 125 T HN 0.215 8.257 8.240 -0.330 0.000 0.491 126 Y N 5.821 126.126 120.300 0.008 0.000 2.298 126 Y HA 0.035 4.792 4.550 0.015 -0.199 0.329 126 Y C 0.259 176.172 175.900 0.021 0.000 1.293 126 Y CA 1.072 59.181 58.100 0.015 0.000 1.388 126 Y CB 1.004 39.472 38.460 0.015 0.000 1.309 126 Y HN 0.338 8.626 8.280 0.014 0.000 0.544 127 S N -0.729 115.105 115.700 0.223 0.000 2.388 127 S HA -0.029 4.499 4.470 0.097 0.000 0.223 127 S C 0.187 174.847 174.600 0.100 0.000 1.034 127 S CA 1.494 59.767 58.200 0.122 0.000 0.963 127 S CB 1.009 64.265 63.200 0.094 0.000 0.827 127 S HN -0.107 8.374 8.310 0.284 0.000 0.481 128 S N 0.330 116.087 115.700 0.095 0.000 2.651 128 S HA 0.222 4.722 4.470 0.051 0.000 0.291 128 S C 0.025 174.661 174.600 0.059 0.000 1.141 128 S CA -0.250 57.983 58.200 0.055 0.000 1.027 128 S CB 2.061 65.275 63.200 0.022 0.000 1.043 128 S HN -0.067 8.310 8.310 0.112 0.000 0.530 129 K N 3.292 123.720 120.400 0.047 0.000 2.031 129 K HA -0.201 4.179 4.320 0.099 0.000 0.205 129 K C 1.408 178.029 176.600 0.035 0.000 1.049 129 K CA 2.932 59.254 56.287 0.059 0.000 0.939 129 K CB -0.137 32.385 32.500 0.038 0.000 0.717 129 K HN 0.598 8.869 8.250 0.036 0.000 0.438 130 D N -1.361 119.043 120.400 0.007 0.000 2.116 130 D HA -0.363 4.280 4.640 0.005 0.000 0.193 130 D C 1.816 178.082 176.300 -0.056 0.000 0.998 130 D CA 3.747 57.741 54.000 -0.010 0.000 0.836 130 D CB -0.452 40.341 40.800 -0.012 0.000 0.951 130 D HN 0.290 8.665 8.370 0.008 0.000 0.449 131 Q N -1.807 117.930 119.800 -0.104 0.000 2.096 131 Q HA -0.361 3.865 4.340 -0.189 0.000 0.204 131 Q C 2.239 177.974 176.000 -0.443 0.000 0.982 131 Q CA 3.131 58.784 55.803 -0.249 0.000 0.850 131 Q CB -0.210 28.360 28.738 -0.280 0.000 0.901 131 Q HN 0.134 8.363 8.270 -0.068 0.000 0.422 132 A N -1.203 121.436 122.820 -0.301 0.000 1.930 132 A HA -0.279 3.802 4.320 -0.398 0.000 0.217 132 A C 1.628 179.163 177.584 -0.082 0.000 1.175 132 A CA 2.749 54.696 52.037 -0.149 0.000 0.627 132 A CB -0.773 18.349 19.000 0.204 0.000 0.815 132 A HN -0.615 7.363 8.150 -0.137 0.090 0.443 133 R N -0.362 120.142 120.500 0.007 0.000 2.094 133 R HA -0.387 4.059 4.340 0.177 0.000 0.239 133 R C 2.052 178.328 176.300 -0.040 0.000 1.137 133 R CA 3.416 59.552 56.100 0.060 0.000 0.943 133 R CB -0.344 29.999 30.300 0.072 0.000 0.850 133 R HN 0.088 8.283 8.270 0.014 0.084 0.433 134 Q N -1.145 118.611 119.800 -0.074 0.000 1.975 134 Q HA -0.365 3.968 4.340 -0.012 0.000 0.205 134 Q C 2.014 177.883 176.000 -0.219 0.000 0.990 134 Q CA 3.066 58.834 55.803 -0.058 0.000 0.845 134 Q CB -0.076 28.676 28.738 0.023 0.000 0.913 134 Q HN -0.711 7.512 8.270 -0.078 0.000 0.420 135 A N -0.205 122.351 122.820 -0.440 0.000 1.906 135 A HA -0.430 2.370 4.320 -2.534 0.000 0.222 135 A C 1.833 179.018 177.584 -0.665 0.000 1.282 135 A CA 3.260 54.690 52.037 -1.012 0.000 0.675 135 A CB -0.890 17.838 19.000 -0.453 0.000 0.838 135 A HN -0.659 7.289 8.150 -0.337 0.000 0.469 136 L N -2.785 118.225 121.223 -0.356 0.000 2.005 136 L HA -0.385 3.793 4.340 -0.271 0.000 0.207 136 L C 2.040 178.806 176.870 -0.172 0.000 1.072 136 L CA 3.099 57.773 54.840 -0.275 0.000 0.744 136 L CB -0.142 41.704 42.059 -0.356 0.000 0.895 136 L HN -0.374 7.680 8.230 -0.292 0.000 0.433 137 D N -1.581 118.749 120.400 -0.116 0.000 2.254 137 D HA -0.379 4.254 4.640 -0.013 0.000 0.201 137 D C 1.623 177.921 176.300 -0.003 0.000 0.998 137 D CA 3.000 56.981 54.000 -0.032 0.000 0.885 137 D CB -0.365 40.434 40.800 0.000 0.000 0.915 137 D HN 0.405 8.594 8.370 -0.126 0.105 0.460 138 K N -3.171 117.216 120.400 -0.021 0.000 2.214 138 K HA 0.048 4.448 4.320 0.132 0.000 0.210 138 K C 2.231 178.910 176.600 0.131 0.000 1.036 138 K CA 0.491 56.845 56.287 0.112 0.000 0.958 138 K CB 0.887 33.559 32.500 0.286 0.000 0.973 138 K HN -0.363 7.656 8.250 -0.132 0.153 0.466 139 L N 0.257 121.470 121.223 -0.016 0.000 2.051 139 L HA -0.427 4.021 4.340 0.180 0.000 0.214 139 L C 2.646 179.542 176.870 0.043 0.000 1.076 139 L CA 3.656 58.502 54.840 0.010 0.000 0.758 139 L CB -0.823 41.118 42.059 -0.196 0.000 0.890 139 L HN 0.632 8.621 8.230 -0.249 0.091 0.433 140 N N -1.227 117.457 118.700 -0.027 0.000 2.242 140 N HA -0.382 4.455 4.740 -0.035 -0.119 0.193 140 N C 0.824 176.353 175.510 0.031 0.000 1.000 140 N CA 3.069 56.108 53.050 -0.017 0.000 0.885 140 N CB 0.101 38.567 38.487 -0.034 0.000 0.988 140 N HN 0.432 8.637 8.380 -0.082 0.125 0.444 141 G N -4.657 104.185 108.800 0.070 0.000 4.165 141 G HA2 0.144 4.138 3.960 0.057 0.000 0.287 141 G HA3 0.144 4.130 3.960 0.043 0.000 0.287 141 G C -2.084 172.877 174.900 0.102 0.000 1.019 141 G CA -0.681 44.460 45.100 0.068 0.000 0.806 141 G HN 0.102 8.274 8.290 0.089 0.170 0.447 142 F N 3.673 123.635 119.950 0.019 0.000 2.512 142 F HA -0.143 4.411 4.527 0.044 0.000 0.350 142 F C -0.974 174.852 175.800 0.042 0.000 1.212 142 F CA -0.742 57.283 58.000 0.042 0.000 1.099 142 F CB 0.267 39.309 39.000 0.070 0.000 1.238 142 F HN -0.120 8.171 8.300 0.273 0.173 0.600 143 Q N 8.023 127.746 119.800 -0.128 0.000 2.255 143 Q HA -0.113 4.270 4.340 0.071 0.000 0.280 143 Q C -1.688 174.331 176.000 0.032 0.000 1.068 143 Q CA 0.451 56.233 55.803 -0.036 0.000 0.911 143 Q CB 0.231 28.907 28.738 -0.103 0.000 1.157 143 Q HN 0.218 8.328 8.270 -0.267 0.000 0.380 144 L N 7.033 128.380 121.223 0.207 0.000 2.446 144 L HA 0.235 4.711 4.340 0.227 0.000 0.268 144 L C -0.924 176.093 176.870 0.246 0.000 0.975 144 L CA 0.192 55.190 54.840 0.263 0.000 0.848 144 L CB 1.725 43.993 42.059 0.348 0.000 1.225 144 L HN -0.186 8.061 8.230 0.215 0.111 0.410 145 E N 3.377 123.694 120.200 0.195 0.000 2.416 145 E HA -0.389 4.065 4.350 0.172 0.000 0.249 145 E C -1.419 175.304 176.600 0.205 0.000 1.124 145 E CA 1.102 57.642 56.400 0.233 0.000 0.732 145 E CB -2.213 27.681 29.700 0.324 0.000 1.286 145 E HN 0.782 9.232 8.360 0.149 0.000 0.394 146 N N -6.894 111.839 118.700 0.053 0.000 2.776 146 N HA -0.378 4.303 4.740 -0.097 0.000 0.250 146 N C -1.571 173.743 175.510 -0.326 0.000 1.112 146 N CA 1.543 54.515 53.050 -0.130 0.000 0.733 146 N CB -0.693 37.677 38.487 -0.195 0.000 1.097 146 N HN -0.386 8.227 8.380 0.060 -0.197 0.558 147 F N -1.502 118.463 119.950 0.024 0.000 2.552 147 F HA 0.161 4.693 4.527 0.009 0.000 0.369 147 F C -0.397 175.421 175.800 0.029 0.000 1.112 147 F CA -1.526 56.483 58.000 0.015 0.000 1.129 147 F CB 1.861 40.859 39.000 -0.004 0.000 1.360 147 F HN -0.963 7.303 8.300 0.196 0.151 0.473 148 T N 6.186 120.822 114.554 0.137 0.000 2.761 148 T HA -0.199 4.212 4.350 0.103 0.000 0.262 148 T C -0.268 174.509 174.700 0.128 0.000 0.968 148 T CA 1.249 63.413 62.100 0.106 0.000 1.235 148 T CB -0.628 68.270 68.868 0.049 0.000 0.925 148 T HN 0.345 8.622 8.240 0.062 0.000 0.545 149 L N 7.956 129.270 121.223 0.150 0.000 2.559 149 L HA -0.231 4.313 4.340 0.081 -0.155 0.274 149 L C -0.623 176.282 176.870 0.058 0.000 1.205 149 L CA 0.864 55.765 54.840 0.101 0.000 0.907 149 L CB -0.252 41.872 42.059 0.109 0.000 1.153 149 L HN -0.435 7.912 8.230 0.195 0.000 0.490 150 K N 3.089 123.504 120.400 0.025 0.000 2.206 150 K HA 0.355 4.877 4.320 0.008 -0.197 0.264 150 K C -1.052 175.528 176.600 -0.034 0.000 0.967 150 K CA -1.262 55.027 56.287 0.003 0.000 0.844 150 K CB 1.813 34.319 32.500 0.010 0.000 1.099 150 K HN 0.067 8.219 8.250 0.021 0.111 0.441 151 V N 2.877 122.758 119.914 -0.055 0.000 2.735 151 V HA 0.953 5.269 4.120 -0.101 -0.256 0.310 151 V C -0.991 175.035 176.094 -0.112 0.000 1.061 151 V CA -1.927 60.310 62.300 -0.105 0.000 0.913 151 V CB 3.741 35.470 31.823 -0.156 0.000 1.005 151 V HN 0.380 8.545 8.190 -0.041 0.000 0.428 152 A N 5.673 128.417 122.820 -0.127 0.000 2.520 152 A HA 0.463 4.731 4.320 -0.086 0.000 0.298 152 A C -1.865 175.660 177.584 -0.099 0.000 1.051 152 A CA -0.631 51.354 52.037 -0.087 0.000 0.690 152 A CB 3.403 22.395 19.000 -0.013 0.000 1.281 152 A HN 0.198 8.270 8.150 -0.130 0.000 0.402 153 Y N 1.261 121.558 120.300 -0.005 0.000 2.650 153 Y HA -0.203 4.347 4.550 -0.000 0.000 0.331 153 Y C 0.251 176.150 175.900 -0.002 0.000 1.165 153 Y CA 1.598 59.697 58.100 -0.002 0.000 1.473 153 Y CB -0.283 38.178 38.460 0.001 0.000 1.224 153 Y HN 0.266 8.622 8.280 0.127 0.000 0.533 154 I N 5.988 126.641 120.570 0.138 0.000 2.474 154 I HA 0.149 4.357 4.170 0.063 0.000 0.287 154 I C -1.201 174.966 176.117 0.084 0.000 1.048 154 I CA -2.446 58.902 61.300 0.080 0.000 1.383 154 I CB 0.351 38.375 38.000 0.040 0.000 1.412 154 I HN 0.017 8.302 8.210 0.126 0.000 0.531 155 P HA 0.001 4.444 4.420 0.039 0.000 0.272 155 P C -1.771 175.548 177.300 0.031 0.000 1.230 155 P CA -0.486 62.637 63.100 0.039 0.000 0.788 155 P CB 0.575 32.292 31.700 0.027 0.000 0.949 156 D N -0.122 120.292 120.400 0.023 0.000 2.312 156 D HA -0.039 4.614 4.640 0.021 0.000 0.248 156 D C 0.271 176.578 176.300 0.013 0.000 1.086 156 D CA -0.510 53.501 54.000 0.018 0.000 0.948 156 D CB 1.408 42.217 40.800 0.014 0.000 1.162 156 D HN 0.006 8.388 8.370 0.019 0.000 0.446 157 E N 1.496 121.703 120.200 0.011 0.000 2.129 157 E HA 0.082 4.437 4.350 0.008 0.000 0.283 157 E C -1.012 175.592 176.600 0.006 0.000 1.080 157 E CA 0.167 56.572 56.400 0.008 0.000 0.867 157 E CB -0.192 29.512 29.700 0.007 0.000 1.056 157 E HN 0.197 8.564 8.360 0.012 0.000 0.404 158 M N 2.880 122.484 119.600 0.005 0.000 2.644 158 M HA 0.294 4.777 4.480 0.004 0.000 0.316 158 M C 0.610 176.912 176.300 0.003 0.000 1.200 158 M CA -0.643 54.660 55.300 0.004 0.000 0.944 158 M CB 2.650 35.252 32.600 0.003 0.000 1.691 158 M HN 0.179 8.473 8.290 0.006 0.000 0.471 159 A N 4.412 127.233 122.820 0.003 0.000 2.728 159 A HA 0.074 4.395 4.320 0.002 0.000 0.258 159 A C -1.253 176.332 177.584 0.002 0.000 1.454 159 A CA 0.172 52.210 52.037 0.002 0.000 1.146 159 A CB -1.713 17.288 19.000 0.002 0.000 0.985 159 A HN 0.494 8.646 8.150 0.002 0.000 0.603 160 A N -1.182 121.639 122.820 0.002 0.000 2.539 160 A HA 0.157 4.478 4.320 0.002 0.000 0.296 160 A C -0.977 176.609 177.584 0.003 0.000 1.073 160 A CA -0.590 51.448 52.037 0.002 0.000 0.700 160 A CB 1.389 20.390 19.000 0.002 0.000 1.296 160 A HN -0.537 7.495 8.150 0.003 0.120 0.405 161 Q N 0.000 119.801 119.800 0.002 0.000 2.315 161 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 161 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 161 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 161 Q HN 0.000 8.271 8.270 0.002 0.000 0.481