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 2b1u_1_A DATA FIRST_RESID 76 DATA SEQUENCE ARAGLEDLQV AFRAFDQDGD GHITVDELRR AMAGLGQPLP QEELDAMIRE DATA SEQUENCE ADVDQDGRVN YEEFARMLAQ E 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 76 A HA 0.000 4.325 4.320 0.009 0.000 0.000 76 A C 0.000 177.590 177.584 0.010 0.000 0.000 76 A CA 0.000 52.043 52.037 0.010 0.000 0.000 76 A CB 0.000 19.008 19.000 0.014 0.000 0.000 77 R N -1.161 119.346 120.500 0.011 0.000 2.664 77 R HA 0.219 4.564 4.340 0.008 0.000 0.260 77 R C -2.131 174.176 176.300 0.011 0.000 1.062 77 R CA -0.362 55.745 56.100 0.011 0.000 0.902 77 R CB 4.175 34.483 30.300 0.014 0.000 1.258 77 R HN 0.255 8.651 8.270 0.013 -0.118 0.465 78 A N 0.706 123.531 122.820 0.008 0.000 2.292 78 A HA 0.148 4.601 4.320 0.002 -0.132 0.265 78 A C 0.279 177.873 177.584 0.017 0.000 1.133 78 A CA 0.296 52.337 52.037 0.007 0.000 0.807 78 A CB 0.439 19.439 19.000 0.002 0.000 1.102 78 A HN 0.140 8.295 8.150 0.007 0.000 0.502 79 G N -1.342 107.470 108.800 0.020 0.000 3.099 79 G HA2 -0.445 3.544 3.960 0.048 0.000 0.331 79 G HA3 -0.445 3.543 3.960 0.046 0.000 0.331 79 G C 0.989 175.916 174.900 0.045 0.000 1.216 79 G CA 1.777 46.901 45.100 0.041 0.000 0.977 79 G HN 0.094 8.389 8.290 0.009 0.000 0.600 80 L N 3.191 124.444 121.223 0.050 0.000 1.961 80 L HA -0.219 4.177 4.340 0.093 0.000 0.210 80 L C 1.403 178.302 176.870 0.050 0.000 1.072 80 L CA 2.893 57.770 54.840 0.062 0.000 0.749 80 L CB -0.146 41.944 42.059 0.051 0.000 0.889 80 L HN -0.458 7.797 8.230 0.043 0.001 0.432 81 E N -1.570 118.648 120.200 0.031 0.000 2.077 81 E HA -0.468 3.902 4.350 0.034 0.000 0.193 81 E C 1.984 178.587 176.600 0.004 0.000 0.989 81 E CA 3.557 59.971 56.400 0.023 0.000 0.800 81 E CB -0.339 29.371 29.700 0.016 0.000 0.746 81 E HN 0.291 8.667 8.360 0.026 0.000 0.452 82 D N 0.602 120.996 120.400 -0.010 0.000 2.116 82 D HA -0.307 4.308 4.640 -0.042 0.000 0.193 82 D C 2.731 178.975 176.300 -0.092 0.000 0.998 82 D CA 3.545 57.521 54.000 -0.041 0.000 0.836 82 D CB -0.384 40.394 40.800 -0.036 0.000 0.951 82 D HN -0.728 7.642 8.370 0.000 0.000 0.449 83 L N -1.664 119.507 121.223 -0.086 0.000 2.056 83 L HA -0.303 3.802 4.340 -0.392 0.000 0.207 83 L C 2.278 179.023 176.870 -0.208 0.000 1.078 83 L CA 3.479 58.192 54.840 -0.212 0.000 0.749 83 L CB -0.660 41.389 42.059 -0.017 0.000 0.901 83 L HN 0.460 8.569 8.230 -0.025 0.105 0.433 84 Q N 0.165 119.994 119.800 0.048 0.000 2.124 84 Q HA -0.357 4.200 4.340 0.363 0.000 0.202 84 Q C 2.863 178.913 176.000 0.082 0.000 0.977 84 Q CA 3.782 59.677 55.803 0.155 0.000 0.850 84 Q CB 0.014 28.827 28.738 0.125 0.000 0.901 84 Q HN 0.229 8.530 8.270 0.052 0.000 0.429 85 V N -0.440 119.473 119.914 -0.002 0.000 2.407 85 V HA -0.510 3.615 4.120 0.009 0.000 0.248 85 V C 0.972 177.009 176.094 -0.094 0.000 1.055 85 V CA 3.333 65.617 62.300 -0.026 0.000 1.049 85 V CB -0.181 31.623 31.823 -0.031 0.000 0.662 85 V HN 0.196 8.377 8.190 -0.014 0.000 0.455 86 A N -0.197 122.500 122.820 -0.206 0.000 1.841 86 A HA -0.304 3.890 4.320 -0.210 0.000 0.216 86 A C 2.226 179.621 177.584 -0.316 0.000 1.199 86 A CA 2.814 54.660 52.037 -0.319 0.000 0.621 86 A CB -0.575 18.112 19.000 -0.523 0.000 0.835 86 A HN 0.034 7.859 8.150 -0.214 0.196 0.445 87 F N -1.245 118.668 119.950 -0.062 0.000 2.087 87 F HA -0.431 4.105 4.527 0.015 0.000 0.299 87 F C 2.399 178.252 175.800 0.088 0.000 1.100 87 F CA 3.209 61.217 58.000 0.012 0.000 1.226 87 F CB -0.724 38.232 39.000 -0.074 0.000 0.983 87 F HN 0.275 7.994 8.300 -0.786 0.109 0.479 88 R N -1.343 119.266 120.500 0.181 0.000 2.316 88 R HA -0.338 4.351 4.340 0.135 -0.268 0.232 88 R C 1.891 178.122 176.300 -0.115 0.000 1.137 88 R CA 1.732 57.873 56.100 0.069 0.000 1.012 88 R CB -1.040 29.285 30.300 0.041 0.000 0.859 88 R HN -0.284 8.084 8.270 0.164 0.000 0.474 89 A N -0.366 122.297 122.820 -0.261 0.000 1.855 89 A HA -0.063 3.908 4.320 -0.581 0.000 0.215 89 A C 0.472 177.447 177.584 -1.015 0.000 1.191 89 A CA 2.493 54.099 52.037 -0.718 0.000 0.613 89 A CB 0.328 18.806 19.000 -0.871 0.000 0.829 89 A HN 0.136 8.006 8.150 -0.176 0.174 0.442 90 F N -3.193 116.801 119.950 0.072 0.000 2.831 90 F HA 0.301 4.865 4.527 0.062 0.000 0.355 90 F C -2.117 173.777 175.800 0.156 0.000 1.341 90 F CA -3.198 54.855 58.000 0.089 0.000 1.201 90 F CB 0.005 39.050 39.000 0.074 0.000 1.058 90 F HN -0.606 7.612 8.300 -0.137 0.000 0.514 91 D N -2.060 118.457 120.400 0.194 0.000 2.283 91 D HA 0.010 4.877 4.640 0.379 0.000 0.248 91 D C -0.242 176.070 176.300 0.020 0.000 1.072 91 D CA -1.117 52.986 54.000 0.172 0.000 0.929 91 D CB 1.180 42.009 40.800 0.048 0.000 1.182 91 D HN -0.447 7.959 8.370 0.062 0.000 0.433 92 Q N 0.498 120.268 119.800 -0.051 0.000 1.911 92 Q HA -0.190 4.143 4.340 -0.012 0.000 0.202 92 Q C -0.395 175.489 176.000 -0.192 0.000 0.976 92 Q CA 2.035 57.796 55.803 -0.071 0.000 0.845 92 Q CB 0.617 29.350 28.738 -0.008 0.000 0.903 92 Q HN 0.290 8.524 8.270 -0.061 0.000 0.437 93 D N -4.028 116.170 120.400 -0.337 0.000 2.738 93 D HA 0.056 4.513 4.640 -0.304 0.000 0.345 93 D C -1.380 174.695 176.300 -0.375 0.000 1.465 93 D CA 0.037 53.853 54.000 -0.307 0.000 0.935 93 D CB 1.338 42.050 40.800 -0.148 0.000 1.543 93 D HN -0.187 7.961 8.370 -0.370 0.000 0.399 94 G N -0.110 108.302 108.800 -0.647 0.000 3.421 94 G HA2 -0.308 3.641 3.960 -0.019 0.000 0.686 94 G HA3 -0.308 3.584 3.960 -0.114 0.000 0.686 94 G C -1.191 173.698 174.900 -0.019 0.000 1.056 94 G CA -0.509 44.464 45.100 -0.212 0.000 0.891 94 G HN -0.573 7.052 8.290 -1.109 0.000 0.514 95 D N -0.548 119.939 120.400 0.145 0.000 2.782 95 D HA -0.216 4.460 4.640 0.058 0.000 0.231 95 D C -0.473 175.807 176.300 -0.033 0.000 1.163 95 D CA 0.684 54.711 54.000 0.045 0.000 0.680 95 D CB 0.031 40.835 40.800 0.007 0.000 1.062 95 D HN -0.096 8.486 8.370 0.353 0.000 0.425 96 G N -5.392 103.396 108.800 -0.021 0.000 2.695 96 G HA2 0.129 4.061 3.960 -0.047 0.000 0.213 96 G HA3 0.129 4.069 3.960 -0.033 0.000 0.213 96 G C -1.828 173.026 174.900 -0.077 0.000 1.406 96 G CA -0.685 44.390 45.100 -0.042 0.000 1.049 96 G HN -0.432 7.865 8.290 0.051 0.024 0.573 97 H N -0.623 118.500 119.070 0.087 0.000 2.622 97 H HA 0.818 5.650 4.556 0.114 -0.208 0.363 97 H C 0.173 175.590 175.328 0.149 0.000 1.151 97 H CA -1.031 55.082 56.048 0.108 0.000 1.184 97 H CB 3.753 33.561 29.762 0.076 0.000 1.643 97 H HN -0.043 8.650 8.280 0.179 -0.305 0.531 98 I N -1.580 119.187 120.570 0.328 0.000 2.783 98 I HA 0.513 4.869 4.170 0.310 0.000 0.312 98 I C -0.639 175.622 176.117 0.241 0.000 0.988 98 I CA -1.876 59.606 61.300 0.304 0.000 1.182 98 I CB 2.693 40.897 38.000 0.340 0.000 1.368 98 I HN 0.329 8.742 8.210 0.338 0.000 0.511 99 T N 4.380 119.052 114.554 0.195 0.000 2.801 99 T HA 0.228 4.628 4.350 0.083 0.000 0.306 99 T C 0.073 174.830 174.700 0.095 0.000 1.020 99 T CA -0.318 61.843 62.100 0.102 0.000 0.948 99 T CB 0.712 69.606 68.868 0.043 0.000 0.962 99 T HN 0.390 8.772 8.240 0.238 0.000 0.465 100 V N 6.986 126.965 119.914 0.110 0.000 2.469 100 V HA -0.499 3.732 4.120 0.184 0.000 0.251 100 V C 0.270 176.390 176.094 0.044 0.000 1.064 100 V CA 3.393 65.767 62.300 0.123 0.000 1.066 100 V CB 0.199 32.106 31.823 0.140 0.000 0.667 100 V HN -0.068 8.189 8.190 0.111 0.000 0.461 101 D N -0.664 119.729 120.400 -0.012 0.000 2.091 101 D HA -0.258 4.360 4.640 -0.038 0.000 0.199 101 D C 1.783 177.990 176.300 -0.154 0.000 0.980 101 D CA 4.638 58.598 54.000 -0.066 0.000 0.831 101 D CB -0.227 40.529 40.800 -0.072 0.000 0.987 101 D HN 0.146 8.476 8.370 -0.004 0.037 0.460 102 E N 0.608 120.639 120.200 -0.282 0.000 2.136 102 E HA -0.337 3.377 4.350 -1.060 0.000 0.208 102 E C 2.223 178.693 176.600 -0.216 0.000 1.035 102 E CA 3.010 59.025 56.400 -0.642 0.000 0.838 102 E CB -0.515 28.760 29.700 -0.708 0.000 0.748 102 E HN 0.090 8.310 8.360 -0.234 0.000 0.459 103 L N -1.708 119.509 121.223 -0.011 0.000 1.997 103 L HA -0.511 3.825 4.340 -0.007 0.000 0.216 103 L C 1.619 178.459 176.870 -0.050 0.000 1.074 103 L CA 3.735 58.565 54.840 -0.017 0.000 0.763 103 L CB -0.247 41.800 42.059 -0.021 0.000 0.890 103 L HN 0.418 8.649 8.230 -0.001 -0.002 0.434 104 R N -2.582 117.893 120.500 -0.041 0.000 2.091 104 R HA -0.458 3.864 4.340 -0.029 0.000 0.238 104 R C 2.394 178.681 176.300 -0.021 0.000 1.136 104 R CA 3.313 59.394 56.100 -0.031 0.000 0.959 104 R CB -0.377 29.908 30.300 -0.026 0.000 0.856 104 R HN -0.294 7.851 8.270 -0.041 0.100 0.437 105 R N -1.744 118.735 120.500 -0.034 0.000 2.073 105 R HA -0.239 4.107 4.340 0.010 0.000 0.234 105 R C 2.551 178.940 176.300 0.148 0.000 1.134 105 R CA 2.270 58.384 56.100 0.023 0.000 0.952 105 R CB -0.564 29.681 30.300 -0.092 0.000 0.850 105 R HN -0.244 7.873 8.270 -0.095 0.096 0.433 106 A N 0.657 123.624 122.820 0.245 0.000 1.908 106 A HA -0.311 4.138 4.320 0.215 0.000 0.218 106 A C 2.298 179.886 177.584 0.007 0.000 1.181 106 A CA 3.114 55.253 52.037 0.171 0.000 0.627 106 A CB -0.749 18.303 19.000 0.086 0.000 0.818 106 A HN 0.507 8.599 8.150 0.225 0.193 0.445 107 M N -3.298 116.281 119.600 -0.034 0.000 2.337 107 M HA -0.438 3.991 4.480 -0.085 0.000 0.261 107 M C 1.577 177.862 176.300 -0.025 0.000 1.067 107 M CA 2.745 58.012 55.300 -0.055 0.000 1.074 107 M CB -1.056 31.508 32.600 -0.059 0.000 1.395 107 M HN -0.228 8.040 8.290 -0.037 0.000 0.431 108 A N -1.498 121.323 122.820 0.001 0.000 1.978 108 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 108 A C 1.622 179.204 177.584 -0.003 0.000 1.170 108 A CA 2.412 54.452 52.037 0.005 0.000 0.636 108 A CB -0.789 18.224 19.000 0.022 0.000 0.810 108 A HN 0.010 8.005 8.150 0.020 0.166 0.448 109 G N -3.085 105.710 108.800 -0.009 0.000 2.448 109 G HA2 -0.171 3.778 3.960 -0.018 0.000 0.219 109 G HA3 -0.171 3.767 3.960 -0.037 0.000 0.219 109 G C 0.536 175.417 174.900 -0.031 0.000 1.127 109 G CA 0.747 45.832 45.100 -0.024 0.000 0.766 109 G HN -0.124 8.022 8.290 -0.003 0.143 0.552 110 L N -1.179 120.023 121.223 -0.036 0.000 2.056 110 L HA -0.143 4.175 4.340 -0.038 0.000 0.202 110 L C 0.711 177.566 176.870 -0.024 0.000 1.086 110 L CA 1.296 56.113 54.840 -0.037 0.000 0.758 110 L CB 0.772 42.801 42.059 -0.050 0.000 0.912 110 L HN -0.626 7.407 8.230 -0.037 0.175 0.446 111 G N -4.390 104.398 108.800 -0.020 0.000 4.073 111 G HA2 -0.069 3.884 3.960 -0.012 0.000 0.183 111 G HA3 -0.069 3.883 3.960 -0.014 0.000 0.183 111 G C -1.479 173.414 174.900 -0.011 0.000 0.873 111 G CA 0.393 45.485 45.100 -0.014 0.000 0.937 111 G HN -0.597 7.680 8.290 -0.022 0.000 0.344 112 Q N 1.544 121.336 119.800 -0.013 0.000 2.636 112 Q HA 0.453 4.789 4.340 -0.006 0.000 0.233 112 Q C -2.452 173.543 176.000 -0.009 0.000 1.143 112 Q CA -3.637 52.160 55.803 -0.009 0.000 0.969 112 Q CB 0.183 28.916 28.738 -0.008 0.000 1.185 112 Q HN -0.091 8.168 8.270 -0.018 0.000 0.546 113 P HA -0.080 4.417 4.420 -0.004 -0.079 0.276 113 P C -0.417 176.881 177.300 -0.003 0.000 1.235 113 P CA -0.438 62.660 63.100 -0.003 0.000 0.772 113 P CB 0.899 32.600 31.700 0.000 0.000 0.871 114 L N 0.607 121.828 121.223 -0.004 0.000 3.823 114 L HA -0.270 4.066 4.340 -0.007 0.000 0.525 114 L C -2.077 174.792 176.870 -0.002 0.000 1.247 114 L CA 0.101 54.939 54.840 -0.005 0.000 0.776 114 L CB -0.332 41.725 42.059 -0.004 0.000 1.443 114 L HN 0.112 8.340 8.230 -0.004 0.000 0.831 115 P HA 0.128 4.550 4.420 0.002 0.000 0.237 115 P C -0.087 177.217 177.300 0.008 0.000 1.788 115 P CA -0.656 62.445 63.100 0.002 0.000 1.061 115 P CB -0.872 30.828 31.700 -0.000 0.000 1.967 116 Q N 3.013 122.817 119.800 0.007 0.000 2.112 116 Q HA -0.476 3.870 4.340 0.010 0.000 0.206 116 Q C 1.846 177.856 176.000 0.016 0.000 0.987 116 Q CA 4.281 60.090 55.803 0.010 0.000 0.858 116 Q CB -0.248 28.494 28.738 0.006 0.000 0.905 116 Q HN 0.156 8.382 8.270 0.004 0.046 0.420 117 E N -1.228 118.981 120.200 0.014 0.000 2.047 117 E HA -0.348 4.013 4.350 0.018 0.000 0.191 117 E C 2.226 178.841 176.600 0.025 0.000 0.987 117 E CA 3.641 60.051 56.400 0.018 0.000 0.799 117 E CB -0.898 28.811 29.700 0.013 0.000 0.752 117 E HN 0.313 8.673 8.360 0.011 0.008 0.449 118 E N -0.160 120.055 120.200 0.025 0.000 2.077 118 E HA -0.305 4.067 4.350 0.036 0.000 0.193 118 E C 2.288 178.921 176.600 0.055 0.000 0.989 118 E CA 3.183 59.603 56.400 0.035 0.000 0.800 118 E CB -0.247 29.468 29.700 0.025 0.000 0.746 118 E HN -0.124 8.247 8.360 0.019 0.000 0.452 119 L N 0.229 121.480 121.223 0.048 0.000 1.976 119 L HA -0.316 4.084 4.340 0.099 0.000 0.209 119 L C 1.872 178.787 176.870 0.075 0.000 1.071 119 L CA 3.288 58.169 54.840 0.068 0.000 0.746 119 L CB -0.827 41.257 42.059 0.042 0.000 0.890 119 L HN 0.521 8.663 8.230 0.031 0.107 0.432 120 D N -1.046 119.383 120.400 0.050 0.000 2.157 120 D HA -0.432 4.234 4.640 0.043 0.000 0.191 120 D C 2.366 178.692 176.300 0.044 0.000 1.004 120 D CA 3.491 57.516 54.000 0.042 0.000 0.854 120 D CB -0.552 40.264 40.800 0.027 0.000 0.936 120 D HN 0.236 8.518 8.370 0.038 0.111 0.446 121 A N -1.058 121.788 122.820 0.042 0.000 1.873 121 A HA -0.324 4.010 4.320 0.024 0.000 0.218 121 A C 2.415 180.025 177.584 0.044 0.000 1.193 121 A CA 2.969 55.028 52.037 0.036 0.000 0.629 121 A CB -0.438 18.583 19.000 0.035 0.000 0.826 121 A HN 0.288 8.345 8.150 0.041 0.117 0.447 122 M N -1.812 117.839 119.600 0.085 0.000 2.296 122 M HA -0.253 4.438 4.480 0.040 -0.187 0.265 122 M C 2.502 178.866 176.300 0.106 0.000 1.064 122 M CA 2.400 57.772 55.300 0.119 0.000 1.109 122 M CB -0.175 32.615 32.600 0.318 0.000 1.396 122 M HN -0.539 7.746 8.290 0.099 0.065 0.430 123 I N -0.490 120.144 120.570 0.107 0.000 2.208 123 I HA -0.571 3.682 4.170 0.138 0.000 0.245 123 I C 1.410 177.556 176.117 0.047 0.000 1.097 123 I CA 3.879 65.235 61.300 0.093 0.000 1.363 123 I CB -0.443 37.599 38.000 0.070 0.000 1.051 123 I HN 0.300 8.324 8.210 0.097 0.244 0.413 124 R N -2.017 118.497 120.500 0.024 0.000 2.096 124 R HA -0.344 4.000 4.340 0.007 0.000 0.235 124 R C 1.767 178.051 176.300 -0.025 0.000 1.127 124 R CA 2.648 58.749 56.100 0.002 0.000 0.968 124 R CB 0.200 30.500 30.300 -0.000 0.000 0.861 124 R HN -0.628 7.658 8.270 0.030 0.003 0.440 125 E N -2.140 118.027 120.200 -0.055 0.000 2.152 125 E HA -0.176 4.113 4.350 -0.103 0.000 0.192 125 E C 1.337 177.839 176.600 -0.163 0.000 0.983 125 E CA 2.099 58.423 56.400 -0.127 0.000 0.818 125 E CB 0.205 29.789 29.700 -0.193 0.000 0.758 125 E HN -0.640 7.598 8.360 -0.038 0.100 0.467 126 A N 0.273 123.031 122.820 -0.103 0.000 2.810 126 A HA -0.007 4.245 4.320 -0.113 0.000 0.247 126 A C -1.801 175.798 177.584 0.024 0.000 1.576 126 A CA -0.043 51.981 52.037 -0.022 0.000 1.294 126 A CB -1.776 17.331 19.000 0.178 0.000 0.976 126 A HN 0.123 8.025 8.150 -0.047 0.220 0.631 127 D N -1.832 118.562 120.400 -0.010 0.000 2.593 127 D HA 0.041 4.697 4.640 0.025 0.000 0.241 127 D C 0.839 177.147 176.300 0.012 0.000 1.257 127 D CA -1.331 52.673 54.000 0.008 0.000 0.828 127 D CB -0.468 40.330 40.800 -0.003 0.000 1.049 127 D HN -0.328 7.923 8.370 -0.048 0.090 0.490 128 V N 1.114 121.042 119.914 0.023 0.000 2.250 128 V HA -0.487 3.637 4.120 0.007 0.000 0.250 128 V C 1.072 177.197 176.094 0.052 0.000 1.060 128 V CA 3.780 66.101 62.300 0.034 0.000 1.030 128 V CB -0.120 31.737 31.823 0.058 0.000 0.643 128 V HN -0.482 7.649 8.190 0.025 0.074 0.445 129 D N 0.121 120.563 120.400 0.070 0.000 2.087 129 D HA -0.134 4.537 4.640 0.051 0.000 0.210 129 D C -0.125 176.190 176.300 0.024 0.000 0.973 129 D CA 2.173 56.201 54.000 0.047 0.000 0.882 129 D CB 0.322 41.138 40.800 0.026 0.000 1.019 129 D HN -0.463 7.960 8.370 0.089 0.000 0.450 130 Q N -4.402 115.408 119.800 0.018 0.000 2.151 130 Q HA -0.001 4.345 4.340 0.010 0.000 0.170 130 Q C -1.772 174.233 176.000 0.009 0.000 0.567 130 Q CA -0.038 55.771 55.803 0.010 0.000 1.011 130 Q CB -0.371 28.371 28.738 0.006 0.000 1.382 130 Q HN 0.063 8.345 8.270 0.020 0.000 0.323 131 D N -0.629 119.779 120.400 0.014 0.000 2.087 131 D HA 0.056 4.702 4.640 0.010 0.000 0.064 131 D C -1.203 175.112 176.300 0.025 0.000 1.430 131 D CA 1.065 55.072 54.000 0.012 0.000 1.105 131 D CB 0.632 41.433 40.800 0.001 0.000 2.833 131 D HN -0.254 8.129 8.370 0.021 0.000 0.195 132 G N -0.301 108.519 108.800 0.033 0.000 5.580 132 G HA2 0.108 4.285 3.960 0.078 0.000 0.197 132 G HA3 0.108 4.102 3.960 0.056 0.000 0.197 132 G C -1.701 173.249 174.900 0.083 0.000 0.741 132 G CA -0.116 45.022 45.100 0.063 0.000 0.692 132 G HN 0.068 8.369 8.290 0.018 0.000 0.300 133 R N 0.076 120.618 120.500 0.070 0.000 2.312 133 R HA 0.495 4.910 4.340 0.125 0.000 0.311 133 R C -1.076 175.365 176.300 0.235 0.000 1.004 133 R CA -1.223 54.942 56.100 0.108 0.000 0.902 133 R CB 1.665 31.917 30.300 -0.080 0.000 1.073 133 R HN -0.459 7.845 8.270 0.055 0.000 0.457 134 V N 2.021 122.148 119.914 0.354 0.000 2.709 134 V HA 0.209 4.427 4.120 0.163 0.000 0.308 134 V C -1.984 174.204 176.094 0.157 0.000 1.062 134 V CA -2.029 60.419 62.300 0.246 0.000 0.901 134 V CB 3.155 35.161 31.823 0.305 0.000 1.003 134 V HN -0.337 8.104 8.190 0.419 0.000 0.425 135 N N 6.114 124.778 118.700 -0.060 0.000 2.434 135 N HA -0.097 4.582 4.740 -0.432 -0.198 0.268 135 N C 1.365 176.809 175.510 -0.111 0.000 1.256 135 N CA 0.959 53.888 53.050 -0.202 0.000 0.914 135 N CB 0.034 38.416 38.487 -0.175 0.000 1.088 135 N HN 0.691 9.054 8.380 -0.028 0.000 0.478 136 Y N 8.177 128.351 120.300 -0.210 0.000 2.096 136 Y HA -0.503 3.768 4.550 -0.465 0.000 0.278 136 Y C 0.846 176.521 175.900 -0.375 0.000 1.192 136 Y CA 4.164 62.074 58.100 -0.316 0.000 1.143 136 Y CB 0.433 38.781 38.460 -0.188 0.000 0.963 136 Y HN 0.685 8.847 8.280 0.020 0.130 0.505 137 E N -2.186 117.844 120.200 -0.284 0.000 2.021 137 E HA -0.310 3.719 4.350 -0.535 0.000 0.189 137 E C 2.031 178.505 176.600 -0.209 0.000 0.980 137 E CA 1.958 58.192 56.400 -0.278 0.000 0.803 137 E CB -0.624 29.080 29.700 0.008 0.000 0.766 137 E HN -0.188 8.186 8.360 0.042 0.010 0.449 138 E N 0.508 120.633 120.200 -0.125 0.000 2.169 138 E HA -0.394 3.910 4.350 -0.077 0.000 0.202 138 E C 2.266 178.799 176.600 -0.111 0.000 1.016 138 E CA 2.663 59.004 56.400 -0.098 0.000 0.817 138 E CB -0.236 29.412 29.700 -0.087 0.000 0.736 138 E HN -0.202 8.100 8.360 -0.097 0.000 0.462 139 F N 0.256 120.046 119.950 -0.266 0.000 2.048 139 F HA -0.534 3.914 4.527 -0.131 0.000 0.296 139 F C 1.160 176.877 175.800 -0.138 0.000 1.109 139 F CA 3.491 61.344 58.000 -0.244 0.000 1.214 139 F CB -0.205 38.477 39.000 -0.531 0.000 0.963 139 F HN 0.176 8.398 8.300 -0.111 0.012 0.491 140 A N -2.529 120.400 122.820 0.181 0.000 1.948 140 A HA -0.430 4.140 4.320 0.417 0.000 0.220 140 A C 2.054 179.681 177.584 0.073 0.000 1.177 140 A CA 3.349 55.507 52.037 0.201 0.000 0.636 140 A CB -1.084 17.957 19.000 0.068 0.000 0.815 140 A HN 0.450 8.479 8.150 -0.024 0.107 0.449 141 R N -3.067 117.428 120.500 -0.008 0.000 2.105 141 R HA -0.312 4.020 4.340 -0.014 0.000 0.239 141 R C 1.959 178.221 176.300 -0.064 0.000 1.135 141 R CA 3.245 59.324 56.100 -0.034 0.000 0.967 141 R CB -0.064 30.206 30.300 -0.049 0.000 0.861 141 R HN -0.478 7.651 8.270 -0.030 0.123 0.442 142 M N -2.936 116.581 119.600 -0.139 0.000 2.287 142 M HA -0.181 4.221 4.480 -0.131 0.000 0.266 142 M C 2.553 178.761 176.300 -0.154 0.000 1.079 142 M CA 0.747 55.931 55.300 -0.192 0.000 1.146 142 M CB -0.261 32.140 32.600 -0.332 0.000 1.374 142 M HN -0.327 7.711 8.290 -0.174 0.148 0.435 143 L N 0.774 121.933 121.223 -0.106 0.000 1.991 143 L HA -0.266 4.131 4.340 0.096 0.000 0.221 143 L C 1.454 178.350 176.870 0.044 0.000 1.079 143 L CA 3.061 57.950 54.840 0.082 0.000 0.778 143 L CB -0.288 41.959 42.059 0.313 0.000 0.893 143 L HN 0.112 8.167 8.230 -0.117 0.105 0.437 144 A N -2.218 120.623 122.820 0.034 0.000 3.094 144 A HA 0.209 4.544 4.320 0.025 0.000 0.288 144 A C -0.851 176.731 177.584 -0.003 0.000 1.519 144 A CA -1.652 50.398 52.037 0.021 0.000 1.227 144 A CB -1.173 17.845 19.000 0.029 0.000 1.175 144 A HN -0.253 7.923 8.150 0.043 0.000 0.568 145 Q N 0.578 120.370 119.800 -0.014 0.000 2.336 145 Q HA -0.150 4.169 4.340 -0.035 0.000 0.231 145 Q C -0.662 175.329 176.000 -0.015 0.000 0.900 145 Q CA 0.016 55.804 55.803 -0.025 0.000 0.966 145 Q CB -1.537 27.181 28.738 -0.033 0.000 1.219 145 Q HN 0.005 8.190 8.270 -0.007 0.081 0.412 146 E N 0.000 120.195 120.200 -0.009 0.000 0.000 146 E HA 0.000 4.347 4.350 -0.006 0.000 0.000 146 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 146 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 146 E HN 0.000 8.270 8.360 -0.008 0.085 0.000