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 1j7p_2_A DATA FIRST_RESID 82 DATA SEQUENCE EEEIREAFRV FDKDGNGYIS AAELRHVMTN LGEKLTDEEV DEMIREADID DATA SEQUENCE GDGQVNYEEF VQMMTAK 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 82 E HA 0.000 4.382 4.350 0.053 0.000 0.291 82 E C 0.000 176.640 176.600 0.067 0.000 1.382 82 E CA 0.000 56.449 56.400 0.081 0.000 0.976 82 E CB 0.000 29.750 29.700 0.083 0.000 0.812 83 E N 1.000 121.223 120.200 0.040 0.000 2.107 83 E HA -0.307 4.045 4.350 0.003 0.000 0.191 83 E C 1.466 178.090 176.600 0.040 0.000 0.982 83 E CA 3.110 59.523 56.400 0.021 0.000 0.809 83 E CB -0.247 29.457 29.700 0.008 0.000 0.756 83 E HN 0.567 8.948 8.360 0.035 0.000 0.459 84 E N -0.507 119.728 120.200 0.059 0.000 2.031 84 E HA -0.294 4.087 4.350 0.052 0.000 0.193 84 E C 2.115 178.792 176.600 0.128 0.000 0.994 84 E CA 3.150 59.595 56.400 0.075 0.000 0.800 84 E CB -0.528 29.219 29.700 0.078 0.000 0.752 84 E HN 0.277 8.672 8.360 0.057 0.000 0.447 85 I N -4.605 116.075 120.570 0.182 0.000 2.252 85 I HA -0.262 4.121 4.170 0.355 0.000 0.245 85 I C 1.716 178.051 176.117 0.363 0.000 1.102 85 I CA 3.349 64.839 61.300 0.317 0.000 1.385 85 I CB -0.437 37.757 38.000 0.324 0.000 1.064 85 I HN -0.409 7.894 8.210 0.155 0.000 0.414 86 R N 0.466 121.104 120.500 0.229 0.000 2.066 86 R HA -0.414 3.943 4.340 0.027 0.000 0.232 86 R C 1.793 178.112 176.300 0.031 0.000 1.131 86 R CA 3.879 60.010 56.100 0.053 0.000 0.955 86 R CB -0.216 30.015 30.300 -0.114 0.000 0.851 86 R HN 0.230 8.505 8.270 0.183 0.104 0.432 87 E N -0.544 119.654 120.200 -0.005 0.000 2.058 87 E HA -0.355 3.938 4.350 -0.095 0.000 0.194 87 E C 2.008 178.492 176.600 -0.193 0.000 0.997 87 E CA 3.124 59.475 56.400 -0.080 0.000 0.801 87 E CB -0.152 29.514 29.700 -0.058 0.000 0.746 87 E HN 0.288 8.530 8.360 0.020 0.130 0.450 88 A N -0.998 121.724 122.820 -0.164 0.000 1.902 88 A HA -0.268 3.588 4.320 -0.774 0.000 0.217 88 A C 1.966 179.004 177.584 -0.909 0.000 1.181 88 A CA 3.033 54.750 52.037 -0.535 0.000 0.623 88 A CB -0.908 18.111 19.000 0.031 0.000 0.818 88 A HN -0.276 7.868 8.150 -0.011 0.000 0.443 89 F N 0.122 119.849 119.950 -0.373 0.000 2.171 89 F HA -0.368 3.989 4.527 -0.284 0.000 0.300 89 F C 1.609 177.224 175.800 -0.310 0.000 1.090 89 F CA 3.199 61.035 58.000 -0.272 0.000 1.293 89 F CB 0.313 39.319 39.000 0.010 0.000 1.013 89 F HN -0.031 8.273 8.300 0.150 0.086 0.486 90 R N -1.728 118.619 120.500 -0.255 0.000 2.115 90 R HA -0.320 3.838 4.340 -0.302 0.000 0.226 90 R C 1.731 177.818 176.300 -0.355 0.000 1.100 90 R CA 2.406 58.337 56.100 -0.281 0.000 0.980 90 R CB -0.598 29.604 30.300 -0.162 0.000 0.875 90 R HN 0.014 8.018 8.270 -0.129 0.189 0.445 91 V N -1.962 117.661 119.914 -0.485 0.000 2.427 91 V HA -0.339 3.625 4.120 -0.260 0.000 0.248 91 V C 1.501 177.384 176.094 -0.351 0.000 1.051 91 V CA 3.434 65.468 62.300 -0.443 0.000 1.048 91 V CB -0.086 31.398 31.823 -0.565 0.000 0.666 91 V HN 0.066 7.724 8.190 -0.546 0.204 0.456 92 F N -5.037 114.782 119.950 -0.219 0.000 2.367 92 F HA -0.163 4.297 4.527 -0.112 0.000 0.298 92 F C 0.712 176.341 175.800 -0.284 0.000 1.094 92 F CA -0.524 57.336 58.000 -0.233 0.000 1.409 92 F CB -0.255 38.536 39.000 -0.347 0.000 1.064 92 F HN -0.496 7.145 8.300 -1.097 0.000 0.528 93 D N -0.180 120.044 120.400 -0.294 0.000 2.545 93 D HA -0.003 4.489 4.640 -0.246 0.000 0.227 93 D C 1.021 177.221 176.300 -0.167 0.000 1.150 93 D CA -1.452 52.368 54.000 -0.299 0.000 1.046 93 D CB -1.489 39.031 40.800 -0.467 0.000 1.098 93 D HN -0.398 7.593 8.370 -0.434 0.118 0.502 94 K N 3.945 124.289 120.400 -0.094 0.000 2.113 94 K HA -0.375 3.906 4.320 -0.065 0.000 0.208 94 K C 0.470 177.025 176.600 -0.075 0.000 1.047 94 K CA 2.731 58.976 56.287 -0.071 0.000 0.928 94 K CB 0.082 32.544 32.500 -0.065 0.000 0.716 94 K HN -0.070 8.098 8.250 -0.066 0.042 0.446 95 D N -6.672 113.685 120.400 -0.071 0.000 2.340 95 D HA -0.052 4.558 4.640 -0.049 0.000 0.220 95 D C 0.659 176.923 176.300 -0.060 0.000 1.039 95 D CA -0.890 53.078 54.000 -0.052 0.000 0.866 95 D CB -0.334 40.448 40.800 -0.030 0.000 0.913 95 D HN -0.578 7.736 8.370 -0.073 0.012 0.523 96 G N -0.865 107.879 108.800 -0.093 0.000 2.179 96 G HA2 -0.346 3.605 3.960 -0.139 0.000 0.257 96 G HA3 -0.346 3.564 3.960 -0.083 0.000 0.257 96 G C 0.610 175.454 174.900 -0.093 0.000 1.010 96 G CA 0.862 45.900 45.100 -0.104 0.000 0.736 96 G HN -0.292 7.813 8.290 -0.115 0.116 0.513 97 N N 0.471 119.125 118.700 -0.076 0.000 2.521 97 N HA -0.212 4.526 4.740 -0.003 0.000 0.188 97 N C 1.327 176.692 175.510 -0.241 0.000 1.146 97 N CA -0.248 52.787 53.050 -0.026 0.000 0.893 97 N CB 0.441 38.997 38.487 0.115 0.000 0.975 97 N HN 0.208 9.135 8.380 -0.074 -0.591 0.451 98 G N -1.150 107.462 108.800 -0.314 0.000 2.184 98 G HA2 -0.454 3.449 3.960 -0.094 0.000 0.264 98 G HA3 -0.454 3.076 3.960 -0.715 0.000 0.264 98 G C -1.795 172.754 174.900 -0.586 0.000 0.975 98 G CA 0.955 45.776 45.100 -0.466 0.000 0.642 98 G HN 0.685 9.313 8.290 -0.219 -0.470 0.536 99 Y N -3.435 116.951 120.300 0.144 0.000 2.492 99 Y HA 0.251 5.058 4.550 0.427 0.000 0.346 99 Y C -1.350 174.556 175.900 0.010 0.000 0.997 99 Y CA -1.661 56.553 58.100 0.189 0.000 1.025 99 Y CB 2.486 41.029 38.460 0.139 0.000 1.263 99 Y HN -0.907 7.189 8.280 -0.164 0.086 0.454 100 I N 3.788 124.465 120.570 0.178 0.000 2.336 100 I HA 0.354 4.698 4.170 -0.044 -0.201 0.292 100 I C -0.390 175.788 176.117 0.102 0.000 0.991 100 I CA -1.126 60.194 61.300 0.034 0.000 1.227 100 I CB 2.043 40.030 38.000 -0.023 0.000 1.366 100 I HN 0.634 9.059 8.210 0.357 0.000 0.466 101 S N 6.483 122.222 115.700 0.065 0.000 2.652 101 S HA 0.280 4.795 4.470 0.075 0.000 0.270 101 S C 0.596 175.228 174.600 0.052 0.000 1.243 101 S CA -1.831 56.406 58.200 0.062 0.000 0.999 101 S CB 1.836 65.062 63.200 0.043 0.000 0.973 101 S HN 0.229 8.919 8.310 0.037 -0.357 0.544 102 A N 2.843 125.692 122.820 0.048 0.000 1.877 102 A HA -0.373 3.975 4.320 0.047 0.000 0.216 102 A C 1.236 178.841 177.584 0.034 0.000 1.186 102 A CA 3.626 55.688 52.037 0.041 0.000 0.620 102 A CB -0.890 18.131 19.000 0.034 0.000 0.822 102 A HN 0.854 9.031 8.150 0.046 0.000 0.443 103 A N -3.001 119.838 122.820 0.032 0.000 1.972 103 A HA -0.394 3.947 4.320 0.034 0.000 0.219 103 A C 1.861 179.475 177.584 0.049 0.000 1.169 103 A CA 2.588 54.646 52.037 0.034 0.000 0.635 103 A CB -0.981 18.032 19.000 0.023 0.000 0.810 103 A HN 0.134 8.302 8.150 0.029 0.000 0.446 104 E N -0.821 119.405 120.200 0.043 0.000 2.106 104 E HA -0.359 4.040 4.350 0.082 0.000 0.192 104 E C 2.173 178.814 176.600 0.068 0.000 0.984 104 E CA 2.902 59.339 56.400 0.062 0.000 0.806 104 E CB -0.106 29.612 29.700 0.031 0.000 0.750 104 E HN -0.284 7.980 8.360 0.035 0.116 0.458 105 L N -0.376 120.864 121.223 0.028 0.000 2.131 105 L HA -0.325 3.970 4.340 -0.075 0.000 0.210 105 L C 1.380 178.247 176.870 -0.005 0.000 1.092 105 L CA 3.288 58.120 54.840 -0.015 0.000 0.759 105 L CB -0.071 41.992 42.059 0.006 0.000 0.903 105 L HN 0.051 8.190 8.230 0.033 0.110 0.435 106 R N -1.735 118.782 120.500 0.029 0.000 2.092 106 R HA -0.406 3.938 4.340 0.007 0.000 0.231 106 R C 2.149 178.479 176.300 0.049 0.000 1.119 106 R CA 3.544 59.662 56.100 0.030 0.000 0.970 106 R CB -0.307 30.017 30.300 0.040 0.000 0.864 106 R HN -0.307 7.864 8.270 0.039 0.122 0.440 107 H N 0.293 119.359 119.070 -0.007 0.000 2.299 107 H HA -0.210 4.349 4.556 0.006 0.000 0.302 107 H C 2.127 177.462 175.328 0.011 0.000 1.078 107 H CA 3.782 59.833 56.048 0.005 0.000 1.323 107 H CB 0.205 29.973 29.762 0.010 0.000 1.381 107 H HN -0.379 7.884 8.280 0.171 0.119 0.498 108 V N -2.266 117.609 119.914 -0.065 0.000 2.307 108 V HA -0.447 3.576 4.120 -0.162 0.000 0.245 108 V C 2.023 178.045 176.094 -0.121 0.000 1.045 108 V CA 4.125 66.364 62.300 -0.102 0.000 1.024 108 V CB -0.065 31.747 31.823 -0.020 0.000 0.651 108 V HN -0.168 8.074 8.190 0.087 0.000 0.449 109 M N -0.732 118.803 119.600 -0.108 0.000 2.175 109 M HA -0.286 4.147 4.480 -0.078 0.000 0.264 109 M C 2.485 178.746 176.300 -0.066 0.000 1.063 109 M CA 2.238 57.490 55.300 -0.080 0.000 1.119 109 M CB -1.271 31.292 32.600 -0.062 0.000 1.377 109 M HN 0.214 8.341 8.290 -0.096 0.106 0.415 110 T N 1.889 116.399 114.554 -0.073 0.000 2.777 110 T HA -0.361 4.151 4.350 -0.038 -0.185 0.266 110 T C 1.999 176.650 174.700 -0.082 0.000 1.040 110 T CA 4.518 66.581 62.100 -0.060 0.000 1.141 110 T CB -0.165 68.678 68.868 -0.041 0.000 0.868 110 T HN 0.050 8.133 8.240 -0.073 0.113 0.444 111 N N 0.446 119.057 118.700 -0.148 0.000 2.354 111 N HA -0.110 4.576 4.740 -0.089 0.000 0.179 111 N C 1.617 177.085 175.510 -0.071 0.000 1.021 111 N CA 1.827 54.799 53.050 -0.130 0.000 0.887 111 N CB 0.111 38.460 38.487 -0.230 0.000 0.974 111 N HN -0.494 7.754 8.380 -0.219 0.000 0.437 112 L N -2.857 118.330 121.223 -0.059 0.000 2.642 112 L HA -0.179 4.163 4.340 0.005 0.000 0.236 112 L C 0.747 177.611 176.870 -0.010 0.000 1.169 112 L CA 0.914 55.747 54.840 -0.012 0.000 0.851 112 L CB -0.098 41.963 42.059 0.003 0.000 0.968 112 L HN -0.034 8.042 8.230 -0.084 0.104 0.453 113 G N -2.566 106.221 108.800 -0.021 0.000 2.194 113 G HA2 -0.402 3.550 3.960 -0.014 0.000 0.236 113 G HA3 -0.402 3.555 3.960 -0.006 0.000 0.236 113 G C -0.655 174.237 174.900 -0.014 0.000 0.987 113 G CA -0.340 44.752 45.100 -0.013 0.000 0.635 113 G HN -0.703 7.457 8.290 -0.035 0.109 0.520 114 E N 2.126 122.315 120.200 -0.019 0.000 2.167 114 E HA 0.042 4.384 4.350 -0.013 0.000 0.284 114 E C -1.023 175.566 176.600 -0.020 0.000 1.016 114 E CA -1.139 55.250 56.400 -0.018 0.000 0.817 114 E CB 0.976 30.663 29.700 -0.021 0.000 1.080 114 E HN -0.383 7.889 8.360 -0.024 0.074 0.397 115 K N 5.733 126.125 120.400 -0.014 0.000 2.347 115 K HA 0.121 4.433 4.320 -0.013 0.000 0.262 115 K C -0.952 175.643 176.600 -0.009 0.000 1.052 115 K CA -0.669 55.611 56.287 -0.011 0.000 0.946 115 K CB 0.053 32.548 32.500 -0.008 0.000 1.220 115 K HN 0.301 8.544 8.250 -0.012 0.000 0.450 116 L N 5.498 126.716 121.223 -0.009 0.000 2.331 116 L HA 0.442 4.951 4.340 -0.007 -0.173 0.275 116 L C 0.318 177.186 176.870 -0.002 0.000 1.022 116 L CA -1.522 53.314 54.840 -0.007 0.000 0.812 116 L CB 1.881 43.935 42.059 -0.009 0.000 1.257 116 L HN 0.099 8.322 8.230 -0.011 0.000 0.435 117 T N -1.919 112.634 114.554 -0.001 0.000 2.816 117 T HA 0.026 4.378 4.350 0.003 0.000 0.282 117 T C 0.683 175.385 174.700 0.003 0.000 0.993 117 T CA -1.507 60.594 62.100 0.002 0.000 0.994 117 T CB 1.929 70.798 68.868 0.001 0.000 1.025 117 T HN -0.127 8.354 8.240 -0.002 -0.243 0.529 118 D N 1.289 121.692 120.400 0.005 0.000 2.149 118 D HA -0.293 4.352 4.640 0.009 0.000 0.198 118 D C 1.987 178.290 176.300 0.006 0.000 0.990 118 D CA 4.066 58.071 54.000 0.007 0.000 0.839 118 D CB -0.309 40.496 40.800 0.008 0.000 0.948 118 D HN 0.458 8.832 8.370 0.005 0.000 0.460 119 E N -0.181 120.021 120.200 0.004 0.000 2.107 119 E HA -0.248 4.104 4.350 0.004 0.000 0.191 119 E C 1.936 178.537 176.600 0.002 0.000 0.982 119 E CA 2.677 59.078 56.400 0.003 0.000 0.809 119 E CB -0.328 29.373 29.700 0.002 0.000 0.756 119 E HN -0.002 8.349 8.360 0.004 0.011 0.459 120 E N -0.176 120.024 120.200 0.000 0.000 2.110 120 E HA -0.308 4.040 4.350 -0.003 0.000 0.193 120 E C 2.731 179.330 176.600 -0.001 0.000 0.988 120 E CA 2.945 59.344 56.400 -0.002 0.000 0.804 120 E CB 0.008 29.705 29.700 -0.004 0.000 0.745 120 E HN -0.526 7.757 8.360 0.001 0.077 0.458 121 V N 0.202 120.117 119.914 0.002 0.000 2.323 121 V HA -0.475 3.646 4.120 0.002 0.000 0.244 121 V C 1.670 177.770 176.094 0.010 0.000 1.041 121 V CA 4.436 66.739 62.300 0.005 0.000 1.025 121 V CB -0.348 31.480 31.823 0.008 0.000 0.656 121 V HN 0.261 8.445 8.190 0.002 0.007 0.451 122 D N -0.168 120.238 120.400 0.010 0.000 2.133 122 D HA -0.389 4.261 4.640 0.017 0.000 0.195 122 D C 2.179 178.485 176.300 0.010 0.000 0.997 122 D CA 3.738 57.745 54.000 0.012 0.000 0.840 122 D CB -0.816 39.989 40.800 0.009 0.000 0.947 122 D HN 0.220 8.483 8.370 0.008 0.112 0.452 123 E N -0.623 119.579 120.200 0.005 0.000 2.085 123 E HA -0.367 3.984 4.350 0.002 0.000 0.194 123 E C 2.052 178.652 176.600 0.001 0.000 0.994 123 E CA 3.220 59.621 56.400 0.001 0.000 0.801 123 E CB -0.321 29.378 29.700 -0.003 0.000 0.743 123 E HN 0.021 8.307 8.360 0.004 0.076 0.453 124 M N -1.839 117.762 119.600 0.002 0.000 2.117 124 M HA -0.289 4.186 4.480 -0.010 0.000 0.262 124 M C 2.918 179.227 176.300 0.016 0.000 1.065 124 M CA 3.052 58.353 55.300 0.001 0.000 1.114 124 M CB -0.663 31.937 32.600 -0.001 0.000 1.361 124 M HN -0.814 7.383 8.290 0.002 0.094 0.408 125 I N -0.151 120.436 120.570 0.027 0.000 2.252 125 I HA -0.518 3.690 4.170 0.063 0.000 0.245 125 I C 1.578 177.715 176.117 0.033 0.000 1.102 125 I CA 4.132 65.458 61.300 0.044 0.000 1.385 125 I CB -0.428 37.599 38.000 0.045 0.000 1.064 125 I HN 0.318 8.466 8.210 0.023 0.076 0.414 126 R N -0.219 120.293 120.500 0.020 0.000 2.081 126 R HA -0.455 3.895 4.340 0.017 0.000 0.235 126 R C 1.703 178.009 176.300 0.009 0.000 1.131 126 R CA 3.724 59.833 56.100 0.014 0.000 0.960 126 R CB 0.053 30.358 30.300 0.008 0.000 0.856 126 R HN 0.230 8.403 8.270 0.017 0.108 0.436 127 E N -2.452 117.751 120.200 0.004 0.000 2.106 127 E HA -0.193 4.154 4.350 -0.005 0.000 0.192 127 E C 1.044 177.642 176.600 -0.004 0.000 0.984 127 E CA 2.160 58.557 56.400 -0.005 0.000 0.806 127 E CB -0.059 29.633 29.700 -0.013 0.000 0.750 127 E HN -0.374 7.989 8.360 0.004 0.000 0.458 128 A N -4.234 118.589 122.820 0.005 0.000 2.081 128 A HA -0.035 4.279 4.320 -0.009 0.000 0.214 128 A C -0.467 177.137 177.584 0.033 0.000 1.158 128 A CA 0.522 52.566 52.037 0.012 0.000 0.724 128 A CB 0.739 19.755 19.000 0.027 0.000 0.826 128 A HN -0.576 7.580 8.150 0.010 0.000 0.463 129 D N -1.409 119.013 120.400 0.037 0.000 2.374 129 D HA -0.051 5.006 4.640 0.056 -0.383 0.240 129 D C 0.249 176.563 176.300 0.024 0.000 1.229 129 D CA -0.550 53.474 54.000 0.041 0.000 0.895 129 D CB -0.769 40.054 40.800 0.039 0.000 1.046 129 D HN 0.069 8.220 8.370 0.031 0.238 0.498 130 I N 5.337 125.920 120.570 0.023 0.000 3.035 130 I HA -0.149 4.026 4.170 0.008 0.000 0.271 130 I C 0.982 177.106 176.117 0.012 0.000 1.190 130 I CA 1.310 62.618 61.300 0.013 0.000 1.472 130 I CB 0.535 38.540 38.000 0.009 0.000 1.116 130 I HN -0.172 8.307 8.210 0.031 -0.250 0.443 131 D N -1.751 118.659 120.400 0.017 0.000 2.340 131 D HA -0.035 4.611 4.640 0.009 0.000 0.220 131 D C 1.149 177.453 176.300 0.007 0.000 1.039 131 D CA -0.584 53.423 54.000 0.011 0.000 0.866 131 D CB -0.532 40.276 40.800 0.012 0.000 0.913 131 D HN -0.676 7.982 8.370 0.025 -0.273 0.523 132 G N 0.242 109.049 108.800 0.010 0.000 2.438 132 G HA2 -0.315 3.724 3.960 0.010 0.000 0.272 132 G HA3 -0.315 3.648 3.960 0.005 0.000 0.272 132 G C -0.373 174.529 174.900 0.004 0.000 0.991 132 G CA 0.757 45.861 45.100 0.007 0.000 1.348 132 G HN -0.419 7.946 8.290 0.014 -0.066 0.483 133 D N 1.481 121.885 120.400 0.007 0.000 2.486 133 D HA -0.017 4.618 4.640 -0.008 0.000 0.243 133 D C 1.168 177.471 176.300 0.005 0.000 1.146 133 D CA -0.388 53.610 54.000 -0.003 0.000 0.821 133 D CB 1.844 42.635 40.800 -0.014 0.000 1.201 133 D HN 0.223 9.371 8.370 0.015 -0.769 0.525 134 G N 1.221 110.031 108.800 0.017 0.000 2.157 134 G HA2 -0.453 3.521 3.960 0.023 0.000 0.248 134 G HA3 -0.453 3.517 3.960 0.016 0.000 0.248 134 G C -1.706 173.215 174.900 0.036 0.000 0.979 134 G CA 0.399 45.513 45.100 0.022 0.000 0.650 134 G HN 0.641 9.515 8.290 0.020 -0.572 0.529 135 Q N -2.319 117.511 119.800 0.050 0.000 2.501 135 Q HA 0.224 4.613 4.340 0.082 0.000 0.288 135 Q C -1.660 174.416 176.000 0.127 0.000 1.051 135 Q CA -1.346 54.507 55.803 0.083 0.000 0.788 135 Q CB 5.007 33.791 28.738 0.077 0.000 1.469 135 Q HN 0.005 8.800 8.270 0.043 -0.499 0.416 136 V N 2.263 122.289 119.914 0.186 0.000 2.398 136 V HA 0.510 4.997 4.120 0.211 -0.240 0.286 136 V C -1.011 175.318 176.094 0.391 0.000 1.026 136 V CA -1.764 60.693 62.300 0.261 0.000 0.868 136 V CB 1.617 33.624 31.823 0.308 0.000 0.982 136 V HN 0.414 8.711 8.190 0.178 0.000 0.443 137 N N 6.322 125.249 118.700 0.378 0.000 2.491 137 N HA 0.263 5.435 4.740 0.720 0.000 0.279 137 N C -0.036 175.662 175.510 0.313 0.000 1.236 137 N CA -1.502 51.842 53.050 0.491 0.000 0.982 137 N CB 1.371 40.097 38.487 0.398 0.000 1.194 137 N HN -0.312 8.449 8.380 0.273 -0.218 0.582 138 Y N 0.824 120.936 120.300 -0.313 0.000 2.128 138 Y HA -0.466 3.230 4.550 -1.424 0.000 0.284 138 Y C 1.263 177.019 175.900 -0.240 0.000 1.154 138 Y CA 4.974 62.495 58.100 -0.966 0.000 1.149 138 Y CB 0.194 37.890 38.460 -1.273 0.000 0.976 138 Y HN 0.682 8.993 8.280 0.051 0.000 0.505 139 E N -2.412 117.650 120.200 -0.230 0.000 2.058 139 E HA -0.516 3.597 4.350 -0.396 0.000 0.194 139 E C 2.346 178.851 176.600 -0.159 0.000 0.997 139 E CA 3.545 59.805 56.400 -0.233 0.000 0.801 139 E CB -0.828 28.839 29.700 -0.054 0.000 0.746 139 E HN 0.261 8.605 8.360 -0.028 0.000 0.450 140 E N -0.188 119.996 120.200 -0.026 0.000 2.106 140 E HA -0.269 4.071 4.350 -0.017 0.000 0.192 140 E C 2.292 178.911 176.600 0.033 0.000 0.984 140 E CA 2.577 58.989 56.400 0.021 0.000 0.806 140 E CB -0.045 29.711 29.700 0.093 0.000 0.750 140 E HN -0.414 8.253 8.360 0.027 -0.291 0.458 141 F N 1.341 121.260 119.950 -0.051 0.000 2.134 141 F HA -0.365 4.197 4.527 0.058 0.000 0.299 141 F C 1.547 177.291 175.800 -0.094 0.000 1.097 141 F CA 3.767 61.774 58.000 0.012 0.000 1.264 141 F CB 0.195 39.318 39.000 0.203 0.000 1.001 141 F HN 0.242 8.599 8.300 0.223 0.076 0.479 142 V N -0.045 119.757 119.914 -0.188 0.000 2.261 142 V HA -0.623 3.387 4.120 -0.182 0.000 0.246 142 V C 1.486 177.455 176.094 -0.208 0.000 1.047 142 V CA 5.041 67.186 62.300 -0.260 0.000 1.015 142 V CB -0.670 30.899 31.823 -0.424 0.000 0.642 142 V HN 0.318 8.341 8.190 -0.278 0.000 0.446 143 Q N -0.551 119.144 119.800 -0.175 0.000 2.096 143 Q HA -0.455 3.818 4.340 -0.112 0.000 0.204 143 Q C 2.329 178.243 176.000 -0.142 0.000 0.982 143 Q CA 3.429 59.156 55.803 -0.127 0.000 0.850 143 Q CB -0.037 28.646 28.738 -0.091 0.000 0.901 143 Q HN -0.366 7.797 8.270 -0.178 0.000 0.422 144 M N -0.769 118.722 119.600 -0.181 0.000 2.175 144 M HA -0.252 4.144 4.480 -0.140 0.000 0.264 144 M C 1.547 177.690 176.300 -0.261 0.000 1.063 144 M CA 2.721 57.898 55.300 -0.204 0.000 1.119 144 M CB 0.166 32.627 32.600 -0.230 0.000 1.377 144 M HN -0.126 8.053 8.290 -0.178 0.004 0.415 145 M N -4.066 115.316 119.600 -0.363 0.000 2.486 145 M HA -0.067 4.254 4.480 -0.265 0.000 0.264 145 M C 1.916 178.121 176.300 -0.158 0.000 1.125 145 M CA 1.648 56.764 55.300 -0.306 0.000 1.144 145 M CB 0.591 32.931 32.600 -0.434 0.000 1.353 145 M HN 0.037 7.991 8.290 -0.422 0.082 0.466 146 T N 0.708 115.178 114.554 -0.140 0.000 2.665 146 T HA -0.412 3.903 4.350 -0.058 0.000 0.268 146 T C 0.499 175.160 174.700 -0.066 0.000 1.035 146 T CA 3.646 65.697 62.100 -0.082 0.000 1.151 146 T CB 0.244 69.064 68.868 -0.080 0.000 0.862 146 T HN 0.338 8.345 8.240 -0.176 0.128 0.438 147 A N 0.102 122.877 122.820 -0.075 0.000 5.684 147 A HA -0.379 3.907 4.320 -0.057 0.000 0.306 147 A C -1.712 175.848 177.584 -0.040 0.000 1.885 147 A CA 1.622 53.625 52.037 -0.057 0.000 0.721 147 A CB -1.033 17.935 19.000 -0.054 0.000 1.295 147 A HN -0.442 7.652 8.150 -0.092 0.000 0.386 148 K N 0.000 120.382 120.400 -0.031 0.000 2.780 148 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 148 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 148 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 148 K HN 0.000 8.231 8.250 -0.031 0.000 0.543