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 1fad_21_A DATA FIRST_RESID 89 DATA SEQUENCE AAPPGEAYLQ VAFDIVCDNV GRDWKRLARE LKVSEAKMDG IEEKYPRSLS DATA SEQUENCE ERVRESLKVW KNAEKKNASV AGLVKALRTC RLNLVADLVE EAQES 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 89 A HA 0.000 4.305 4.320 -0.024 0.000 0.244 89 A C 0.000 177.563 177.584 -0.036 0.000 1.274 89 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 89 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 90 A N 1.549 124.345 122.820 -0.039 0.000 2.281 90 A HA 0.049 4.335 4.320 -0.058 0.000 0.271 90 A C -1.657 175.884 177.584 -0.071 0.000 1.196 90 A CA -1.172 50.832 52.037 -0.055 0.000 0.807 90 A CB -0.516 18.456 19.000 -0.048 0.000 1.138 90 A HN -0.131 8.000 8.150 -0.032 0.000 0.506 91 P HA 0.178 4.534 4.420 -0.107 0.000 0.264 91 P C -1.368 175.876 177.300 -0.093 0.000 1.229 91 P CA -1.199 61.832 63.100 -0.115 0.000 0.780 91 P CB -0.169 31.430 31.700 -0.169 0.000 0.808 92 P HA -0.170 4.218 4.420 -0.053 0.000 0.218 92 P C 0.859 178.120 177.300 -0.065 0.000 1.149 92 P CA 1.122 64.185 63.100 -0.061 0.000 0.817 92 P CB 0.098 31.767 31.700 -0.052 0.000 0.785 93 G N -2.375 106.377 108.800 -0.080 0.000 3.474 93 G HA2 0.022 3.953 3.960 -0.049 0.000 0.269 93 G HA3 0.022 3.933 3.960 -0.082 0.000 0.269 93 G C -0.233 174.614 174.900 -0.089 0.000 1.339 93 G CA -1.217 43.840 45.100 -0.072 0.000 1.258 93 G HN 0.247 8.470 8.290 -0.091 0.013 0.560 94 E N 1.694 121.832 120.200 -0.102 0.000 2.265 94 E HA -0.369 3.854 4.350 -0.212 0.000 0.196 94 E C 0.924 177.451 176.600 -0.122 0.000 0.996 94 E CA 2.472 58.786 56.400 -0.142 0.000 0.832 94 E CB -0.062 29.573 29.700 -0.108 0.000 0.756 94 E HN -0.549 7.658 8.360 -0.087 0.101 0.491 95 A N -0.473 122.306 122.820 -0.067 0.000 1.883 95 A HA -0.301 3.979 4.320 -0.067 0.000 0.217 95 A C 1.565 179.110 177.584 -0.065 0.000 1.186 95 A CA 2.990 54.993 52.037 -0.056 0.000 0.624 95 A CB -0.897 18.086 19.000 -0.028 0.000 0.822 95 A HN 0.318 8.399 8.150 -0.054 0.036 0.444 96 Y N -0.346 119.864 120.300 -0.150 0.000 2.145 96 Y HA -0.329 4.151 4.550 -0.118 0.000 0.286 96 Y C 1.456 177.208 175.900 -0.245 0.000 1.145 96 Y CA 3.349 61.355 58.100 -0.157 0.000 1.148 96 Y CB 0.243 38.619 38.460 -0.139 0.000 0.981 96 Y HN -0.818 7.520 8.280 0.096 0.000 0.507 97 L N -0.872 120.289 121.223 -0.103 0.000 2.046 97 L HA -0.478 3.573 4.340 -0.481 0.000 0.208 97 L C 1.680 178.130 176.870 -0.700 0.000 1.077 97 L CA 3.070 57.576 54.840 -0.556 0.000 0.747 97 L CB -0.287 41.325 42.059 -0.747 0.000 0.896 97 L HN -0.634 7.555 8.230 -0.069 0.000 0.432 98 Q N -1.027 118.548 119.800 -0.375 0.000 2.124 98 Q HA -0.373 3.939 4.340 -0.047 0.000 0.202 98 Q C 2.626 178.576 176.000 -0.083 0.000 0.977 98 Q CA 3.406 59.119 55.803 -0.150 0.000 0.850 98 Q CB -0.006 28.684 28.738 -0.080 0.000 0.901 98 Q HN 0.512 8.489 8.270 -0.283 0.123 0.429 99 V N -0.590 119.232 119.914 -0.153 0.000 2.287 99 V HA -0.467 3.602 4.120 -0.086 0.000 0.248 99 V C 1.772 177.821 176.094 -0.076 0.000 1.053 99 V CA 3.252 65.469 62.300 -0.139 0.000 1.027 99 V CB -0.878 30.777 31.823 -0.280 0.000 0.646 99 V HN -0.588 7.394 8.190 -0.199 0.089 0.447 100 A N 0.254 123.013 122.820 -0.102 0.000 1.873 100 A HA -0.342 4.004 4.320 0.044 0.000 0.215 100 A C 1.934 179.647 177.584 0.216 0.000 1.186 100 A CA 3.255 55.316 52.037 0.039 0.000 0.616 100 A CB -0.487 18.535 19.000 0.036 0.000 0.823 100 A HN -0.453 7.579 8.150 -0.197 0.000 0.442 101 F N -3.075 116.861 119.950 -0.024 0.000 2.307 101 F HA -0.285 4.181 4.527 -0.102 0.000 0.301 101 F C 2.423 178.245 175.800 0.036 0.000 1.076 101 F CA 0.754 58.725 58.000 -0.048 0.000 1.383 101 F CB -1.208 37.732 39.000 -0.099 0.000 1.055 101 F HN 0.614 8.816 8.300 0.018 0.110 0.526 102 D N 0.296 120.826 120.400 0.217 0.000 2.144 102 D HA -0.183 4.546 4.640 0.148 0.000 0.207 102 D C 1.970 178.356 176.300 0.142 0.000 0.970 102 D CA 2.839 56.926 54.000 0.145 0.000 0.853 102 D CB 0.399 41.245 40.800 0.077 0.000 1.007 102 D HN -0.439 7.855 8.370 0.167 0.176 0.469 103 I N -3.300 117.344 120.570 0.123 0.000 2.226 103 I HA -0.363 3.859 4.170 0.086 0.000 0.245 103 I C 2.103 178.319 176.117 0.165 0.000 1.100 103 I CA 3.464 64.831 61.300 0.113 0.000 1.374 103 I CB -0.241 37.810 38.000 0.084 0.000 1.057 103 I HN -0.642 7.630 8.210 0.103 0.000 0.413 104 V N -2.393 117.671 119.914 0.250 0.000 2.358 104 V HA -0.308 3.974 4.120 0.270 0.000 0.246 104 V C 1.242 177.583 176.094 0.412 0.000 1.047 104 V CA 2.239 64.761 62.300 0.369 0.000 1.035 104 V CB -1.571 30.591 31.823 0.565 0.000 0.658 104 V HN 0.016 8.356 8.190 0.250 0.000 0.452 105 C N 1.346 120.918 119.300 0.453 0.000 2.432 105 C HA -0.485 4.420 4.460 0.660 -0.048 0.277 105 C C 1.103 176.203 174.990 0.184 0.000 1.249 105 C CA 4.078 63.356 59.018 0.433 0.000 1.725 105 C CB -0.453 27.487 27.740 0.334 0.000 2.028 105 C HN -0.449 7.911 8.230 0.386 0.102 0.477 106 D N -0.590 119.894 120.400 0.140 0.000 2.309 106 D HA -0.146 4.529 4.640 0.059 0.000 0.212 106 D C 0.926 177.255 176.300 0.048 0.000 0.968 106 D CA 2.887 56.931 54.000 0.075 0.000 0.882 106 D CB -0.622 40.218 40.800 0.067 0.000 0.918 106 D HN -0.149 8.317 8.370 0.160 0.000 0.503 107 N N -2.531 116.205 118.700 0.060 0.000 2.305 107 N HA -0.069 4.679 4.740 0.013 0.000 0.179 107 N C -0.386 175.099 175.510 -0.042 0.000 1.019 107 N CA 1.385 54.447 53.050 0.019 0.000 0.869 107 N CB 2.156 40.672 38.487 0.048 0.000 1.000 107 N HN -0.902 7.362 8.380 0.108 0.181 0.431 108 V N -0.661 119.199 119.914 -0.090 0.000 4.114 108 V HA 0.270 4.280 4.120 -0.184 0.000 0.505 108 V C -0.014 175.804 176.094 -0.460 0.000 1.609 108 V CA -0.896 61.258 62.300 -0.243 0.000 2.377 108 V CB 0.196 31.852 31.823 -0.279 0.000 0.852 108 V HN 0.058 8.128 8.190 -0.025 0.106 0.562 109 G N 2.693 111.345 108.800 -0.247 0.000 2.469 109 G HA2 -0.368 3.497 3.960 -0.158 0.000 0.219 109 G HA3 -0.368 3.617 3.960 0.032 -0.005 0.219 109 G C 0.845 175.464 174.900 -0.469 0.000 1.150 109 G CA 2.467 47.431 45.100 -0.227 0.000 0.763 109 G HN 0.567 8.759 8.290 -0.098 0.040 0.561 110 R N -0.096 120.219 120.500 -0.309 0.000 2.249 110 R HA -0.315 3.942 4.340 -0.138 0.000 0.230 110 R C 1.423 177.509 176.300 -0.357 0.000 1.121 110 R CA 2.749 58.706 56.100 -0.238 0.000 0.997 110 R CB -0.644 29.557 30.300 -0.164 0.000 0.867 110 R HN 0.242 8.363 8.270 -0.231 0.010 0.465 111 D N 0.700 120.707 120.400 -0.656 0.000 2.264 111 D HA -0.162 4.239 4.640 -0.398 0.000 0.208 111 D C 1.788 177.784 176.300 -0.506 0.000 0.966 111 D CA 3.313 56.917 54.000 -0.658 0.000 0.864 111 D CB -0.496 39.733 40.800 -0.951 0.000 0.933 111 D HN -0.035 7.674 8.370 -0.808 0.176 0.499 112 W N -1.446 119.763 121.300 -0.151 0.000 2.402 112 W HA -0.300 4.174 4.660 -0.311 0.000 0.286 112 W C 1.780 178.197 176.519 -0.170 0.000 1.221 112 W CA 1.499 58.713 57.345 -0.218 0.000 1.257 112 W CB -0.228 29.110 29.460 -0.203 0.000 1.120 112 W HN 0.245 7.652 8.180 -1.039 0.149 0.551 113 K N -1.217 119.206 120.400 0.039 0.000 2.057 113 K HA -0.401 3.940 4.320 0.034 0.000 0.207 113 K C 2.194 178.777 176.600 -0.028 0.000 1.049 113 K CA 3.758 60.048 56.287 0.006 0.000 0.931 113 K CB -0.784 31.705 32.500 -0.018 0.000 0.714 113 K HN -0.664 7.450 8.250 -0.028 0.119 0.440 114 R N -0.655 119.804 120.500 -0.068 0.000 2.073 114 R HA -0.238 4.066 4.340 -0.059 0.000 0.234 114 R C 2.463 178.722 176.300 -0.067 0.000 1.134 114 R CA 3.152 59.208 56.100 -0.073 0.000 0.952 114 R CB -0.149 30.087 30.300 -0.108 0.000 0.850 114 R HN -0.758 7.358 8.270 -0.104 0.092 0.433 115 L N -2.036 119.142 121.223 -0.076 0.000 2.217 115 L HA -0.218 4.056 4.340 -0.110 0.000 0.211 115 L C 1.829 178.616 176.870 -0.138 0.000 1.107 115 L CA 2.362 57.129 54.840 -0.121 0.000 0.783 115 L CB -0.425 41.541 42.059 -0.154 0.000 0.919 115 L HN -0.198 7.993 8.230 -0.065 0.000 0.442 116 A N 0.417 123.186 122.820 -0.084 0.000 1.883 116 A HA -0.367 3.916 4.320 -0.062 0.000 0.217 116 A C 1.990 179.560 177.584 -0.024 0.000 1.186 116 A CA 3.290 55.300 52.037 -0.044 0.000 0.624 116 A CB -0.864 18.142 19.000 0.010 0.000 0.822 116 A HN 0.826 8.718 8.150 -0.048 0.229 0.444 117 R N -2.598 117.889 120.500 -0.022 0.000 2.081 117 R HA -0.348 3.991 4.340 -0.001 0.000 0.235 117 R C 3.312 179.601 176.300 -0.018 0.000 1.131 117 R CA 3.418 59.511 56.100 -0.013 0.000 0.960 117 R CB -0.136 30.154 30.300 -0.016 0.000 0.856 117 R HN -0.494 7.760 8.270 -0.026 0.000 0.436 118 E N -0.154 120.024 120.200 -0.036 0.000 2.110 118 E HA -0.295 4.041 4.350 -0.022 0.000 0.193 118 E C 1.491 178.075 176.600 -0.026 0.000 0.988 118 E CA 2.452 58.831 56.400 -0.035 0.000 0.804 118 E CB -0.073 29.594 29.700 -0.055 0.000 0.745 118 E HN -0.711 7.534 8.360 -0.049 0.085 0.458 119 L N -5.022 116.176 121.223 -0.041 0.000 2.551 119 L HA -0.097 4.252 4.340 0.015 0.000 0.228 119 L C -0.263 176.628 176.870 0.035 0.000 1.153 119 L CA 0.330 55.170 54.840 -0.000 0.000 0.851 119 L CB 0.046 42.090 42.059 -0.025 0.000 0.959 119 L HN -0.068 7.915 8.230 -0.069 0.206 0.451 120 K N -3.823 116.589 120.400 0.020 0.000 3.244 120 K HA -0.395 3.937 4.320 0.020 0.000 0.270 120 K C -0.612 176.013 176.600 0.042 0.000 1.016 120 K CA 0.251 56.555 56.287 0.028 0.000 0.754 120 K CB -2.296 30.222 32.500 0.029 0.000 1.326 120 K HN -0.393 7.644 8.250 0.005 0.216 0.465 121 V N -5.096 114.846 119.914 0.046 0.000 3.185 121 V HA 0.044 4.209 4.120 0.074 0.000 0.305 121 V C 0.248 176.370 176.094 0.047 0.000 1.090 121 V CA -1.522 60.814 62.300 0.060 0.000 1.107 121 V CB 0.575 32.438 31.823 0.067 0.000 1.061 121 V HN -0.736 7.475 8.190 0.036 0.000 0.480 122 S N 2.709 118.438 115.700 0.048 0.000 2.629 122 S HA -0.162 4.329 4.470 0.034 0.000 0.302 122 S C 1.426 176.048 174.600 0.036 0.000 1.244 122 S CA 0.839 59.062 58.200 0.039 0.000 1.098 122 S CB 0.390 63.614 63.200 0.040 0.000 0.858 122 S HN 0.133 8.476 8.310 0.055 0.000 0.502 123 E N 7.849 128.067 120.200 0.029 0.000 2.160 123 E HA -0.388 3.978 4.350 0.027 0.000 0.195 123 E C 1.509 178.126 176.600 0.027 0.000 0.991 123 E CA 3.546 59.961 56.400 0.026 0.000 0.810 123 E CB 0.113 29.825 29.700 0.020 0.000 0.742 123 E HN 0.641 9.017 8.360 0.027 0.000 0.466 124 A N -0.581 122.255 122.820 0.027 0.000 1.865 124 A HA -0.240 4.094 4.320 0.023 0.000 0.217 124 A C 2.082 179.687 177.584 0.035 0.000 1.191 124 A CA 3.188 55.241 52.037 0.027 0.000 0.623 124 A CB -0.736 18.279 19.000 0.025 0.000 0.826 124 A HN 0.211 8.357 8.150 0.026 0.019 0.444 125 K N -2.122 118.302 120.400 0.041 0.000 2.057 125 K HA -0.318 4.035 4.320 0.056 0.000 0.207 125 K C 2.622 179.258 176.600 0.060 0.000 1.049 125 K CA 3.137 59.456 56.287 0.053 0.000 0.931 125 K CB -0.337 32.196 32.500 0.055 0.000 0.714 125 K HN -0.590 7.684 8.250 0.039 0.000 0.440 126 M N -0.720 118.912 119.600 0.052 0.000 2.117 126 M HA -0.305 4.212 4.480 0.062 0.000 0.262 126 M C 2.008 178.337 176.300 0.049 0.000 1.065 126 M CA 2.715 58.046 55.300 0.052 0.000 1.114 126 M CB -1.002 31.622 32.600 0.040 0.000 1.361 126 M HN -0.359 7.959 8.290 0.046 0.000 0.408 127 D N -0.688 119.735 120.400 0.038 0.000 2.117 127 D HA -0.243 4.412 4.640 0.025 0.000 0.197 127 D C 2.302 178.620 176.300 0.031 0.000 0.987 127 D CA 3.984 58.001 54.000 0.028 0.000 0.829 127 D CB 0.207 41.019 40.800 0.020 0.000 0.961 127 D HN 0.100 8.484 8.370 0.035 0.007 0.460 128 G N -0.338 108.486 108.800 0.040 0.000 2.394 128 G HA2 -0.237 3.729 3.960 0.010 0.000 0.214 128 G HA3 -0.237 3.750 3.960 0.045 0.000 0.214 128 G C 1.208 176.151 174.900 0.072 0.000 1.176 128 G CA 1.752 46.875 45.100 0.038 0.000 0.786 128 G HN -0.338 7.896 8.290 0.044 0.082 0.533 129 I N 2.388 123.040 120.570 0.136 0.000 2.179 129 I HA -0.501 3.960 4.170 0.486 0.000 0.242 129 I C 1.359 177.611 176.117 0.225 0.000 1.088 129 I CA 2.960 64.424 61.300 0.274 0.000 1.357 129 I CB 0.139 38.254 38.000 0.192 0.000 1.051 129 I HN 0.524 8.800 8.210 0.110 0.000 0.409 130 E N -0.106 120.164 120.200 0.117 0.000 2.031 130 E HA -0.454 3.955 4.350 0.098 0.000 0.193 130 E C 2.305 178.927 176.600 0.037 0.000 0.994 130 E CA 3.226 59.673 56.400 0.079 0.000 0.800 130 E CB -0.042 29.686 29.700 0.047 0.000 0.752 130 E HN -0.393 8.024 8.360 0.095 0.000 0.447 131 E N -2.085 118.118 120.200 0.004 0.000 2.051 131 E HA -0.270 4.064 4.350 -0.026 0.000 0.192 131 E C 2.421 178.958 176.600 -0.105 0.000 0.991 131 E CA 2.407 58.784 56.400 -0.037 0.000 0.799 131 E CB 0.073 29.751 29.700 -0.035 0.000 0.748 131 E HN -0.697 7.672 8.360 0.015 0.000 0.449 132 K N -2.865 117.420 120.400 -0.192 0.000 2.097 132 K HA -0.192 3.904 4.320 -0.372 0.000 0.205 132 K C 0.919 177.129 176.600 -0.650 0.000 1.050 132 K CA 2.215 58.206 56.287 -0.495 0.000 0.938 132 K CB 1.154 33.226 32.500 -0.713 0.000 0.718 132 K HN -0.342 7.833 8.250 -0.125 0.000 0.442 133 Y N -2.523 117.783 120.300 0.011 0.000 2.842 133 Y HA 0.360 4.917 4.550 0.011 0.000 0.334 133 Y C -2.562 173.343 175.900 0.008 0.000 1.019 133 Y CA -3.072 55.035 58.100 0.012 0.000 1.258 133 Y CB -0.251 38.219 38.460 0.017 0.000 1.106 133 Y HN 0.014 8.151 8.280 -0.046 0.116 0.545 134 P HA 0.267 4.720 4.420 0.056 0.000 0.245 134 P C -0.654 176.683 177.300 0.061 0.000 1.206 134 P CA 0.745 63.880 63.100 0.059 0.000 0.781 134 P CB 0.782 32.496 31.700 0.022 0.000 0.994 135 R N -3.343 117.207 120.500 0.085 0.000 2.527 135 R HA 0.154 4.519 4.340 0.041 0.000 0.402 135 R C -1.609 174.731 176.300 0.067 0.000 0.933 135 R CA -0.174 55.961 56.100 0.059 0.000 1.171 135 R CB 0.171 30.498 30.300 0.045 0.000 1.612 135 R HN -0.038 8.256 8.270 0.122 0.049 0.546 136 S N 2.198 117.960 115.700 0.103 0.000 2.410 136 S HA 0.175 4.673 4.470 0.046 0.000 0.304 136 S C 0.151 174.761 174.600 0.015 0.000 1.095 136 S CA -0.779 57.456 58.200 0.059 0.000 1.089 136 S CB 0.574 63.822 63.200 0.080 0.000 0.968 136 S HN -0.484 7.919 8.310 0.156 0.000 0.480 137 L N 9.186 130.415 121.223 0.010 0.000 2.046 137 L HA -0.291 4.054 4.340 0.009 0.000 0.208 137 L C 0.947 177.822 176.870 0.008 0.000 1.077 137 L CA 2.941 57.787 54.840 0.010 0.000 0.747 137 L CB 0.166 42.233 42.059 0.013 0.000 0.896 137 L HN 0.557 8.795 8.230 0.014 0.000 0.432 138 S N -2.840 112.852 115.700 -0.013 0.000 2.356 138 S HA -0.348 4.129 4.470 0.012 0.000 0.223 138 S C 1.692 176.221 174.600 -0.118 0.000 1.032 138 S CA 3.536 61.715 58.200 -0.033 0.000 1.005 138 S CB -0.536 62.641 63.200 -0.039 0.000 0.867 138 S HN 0.150 8.453 8.310 -0.011 0.000 0.449 139 E N 0.229 120.279 120.200 -0.251 0.000 2.072 139 E HA -0.247 3.776 4.350 -0.545 0.000 0.191 139 E C 2.658 179.067 176.600 -0.318 0.000 0.985 139 E CA 3.107 59.165 56.400 -0.570 0.000 0.801 139 E CB -0.499 28.380 29.700 -1.369 0.000 0.750 139 E HN 0.179 8.415 8.360 -0.208 0.000 0.452 140 R N -1.888 118.542 120.500 -0.118 0.000 2.061 140 R HA -0.323 4.054 4.340 0.061 0.000 0.230 140 R C 2.559 178.877 176.300 0.030 0.000 1.140 140 R CA 3.619 59.727 56.100 0.014 0.000 0.940 140 R CB 0.216 30.543 30.300 0.045 0.000 0.839 140 R HN -0.232 7.979 8.270 -0.098 0.000 0.429 141 V N -3.425 116.522 119.914 0.054 0.000 2.358 141 V HA -0.354 3.851 4.120 0.142 0.000 0.246 141 V C 1.537 177.654 176.094 0.038 0.000 1.047 141 V CA 3.126 65.495 62.300 0.115 0.000 1.035 141 V CB -0.700 31.287 31.823 0.273 0.000 0.658 141 V HN -0.571 7.646 8.190 0.045 0.000 0.452 142 R N 0.343 120.841 120.500 -0.002 0.000 2.094 142 R HA -0.512 3.820 4.340 -0.013 0.000 0.239 142 R C 2.062 178.365 176.300 0.005 0.000 1.137 142 R CA 4.166 60.258 56.100 -0.014 0.000 0.943 142 R CB -0.523 29.751 30.300 -0.043 0.000 0.850 142 R HN -0.134 8.126 8.270 -0.016 0.000 0.433 143 E N -1.225 118.979 120.200 0.006 0.000 2.051 143 E HA -0.286 4.085 4.350 0.034 0.000 0.192 143 E C 2.202 178.836 176.600 0.057 0.000 0.991 143 E CA 3.091 59.512 56.400 0.036 0.000 0.799 143 E CB -0.407 29.322 29.700 0.049 0.000 0.748 143 E HN -0.558 7.791 8.360 -0.017 0.000 0.449 144 S N 0.283 116.022 115.700 0.065 0.000 2.368 144 S HA -0.358 4.166 4.470 0.090 0.000 0.225 144 S C 2.139 176.817 174.600 0.131 0.000 1.030 144 S CA 4.199 62.453 58.200 0.089 0.000 0.999 144 S CB 0.040 63.289 63.200 0.083 0.000 0.844 144 S HN -0.836 7.508 8.310 0.056 0.000 0.459 145 L N 0.648 121.926 121.223 0.091 0.000 2.093 145 L HA -0.373 4.194 4.340 0.378 0.000 0.208 145 L C 1.340 178.282 176.870 0.120 0.000 1.085 145 L CA 3.005 57.917 54.840 0.120 0.000 0.755 145 L CB -0.497 41.450 42.059 -0.187 0.000 0.904 145 L HN 0.748 8.889 8.230 0.047 0.117 0.435 146 K N 0.110 120.553 120.400 0.071 0.000 2.032 146 K HA -0.335 4.007 4.320 0.037 0.000 0.209 146 K C 2.368 178.996 176.600 0.047 0.000 1.048 146 K CA 3.677 59.992 56.287 0.047 0.000 0.927 146 K CB -0.028 32.496 32.500 0.039 0.000 0.712 146 K HN -0.046 8.140 8.250 0.057 0.098 0.441 147 V N -3.541 116.423 119.914 0.083 0.000 2.358 147 V HA -0.327 3.825 4.120 0.053 0.000 0.246 147 V C 1.547 177.718 176.094 0.129 0.000 1.047 147 V CA 3.213 65.566 62.300 0.088 0.000 1.035 147 V CB -1.283 30.597 31.823 0.096 0.000 0.658 147 V HN -0.606 7.639 8.190 0.092 0.000 0.452 148 W N 1.696 122.997 121.300 0.002 0.000 2.378 148 W HA -0.306 4.361 4.660 0.011 0.000 0.313 148 W C 1.055 177.592 176.519 0.031 0.000 1.197 148 W CA 3.613 60.962 57.345 0.007 0.000 1.304 148 W CB -0.120 29.328 29.460 -0.021 0.000 1.148 148 W HN -0.633 7.738 8.180 0.320 0.000 0.494 149 K N -1.223 118.836 120.400 -0.568 0.000 2.097 149 K HA -0.543 3.142 4.320 -1.059 0.000 0.206 149 K C 1.579 177.992 176.600 -0.310 0.000 1.049 149 K CA 3.137 59.019 56.287 -0.675 0.000 0.933 149 K CB -1.130 31.131 32.500 -0.399 0.000 0.717 149 K HN -0.156 7.939 8.250 -0.257 0.000 0.442 150 N N -0.731 117.875 118.700 -0.157 0.000 2.104 150 N HA -0.277 4.408 4.740 -0.092 0.000 0.190 150 N C 2.137 177.603 175.510 -0.073 0.000 1.024 150 N CA 2.836 55.834 53.050 -0.087 0.000 0.853 150 N CB 0.314 38.781 38.487 -0.034 0.000 1.008 150 N HN -0.572 7.727 8.380 -0.114 0.012 0.424 151 A N 0.312 123.103 122.820 -0.047 0.000 1.898 151 A HA -0.084 4.233 4.320 -0.005 0.000 0.216 151 A C 0.953 178.517 177.584 -0.034 0.000 1.181 151 A CA 1.885 53.915 52.037 -0.011 0.000 0.620 151 A CB 0.248 19.277 19.000 0.049 0.000 0.819 151 A HN -0.624 7.504 8.150 -0.036 0.000 0.442 152 E N -1.291 118.855 120.200 -0.090 0.000 2.265 152 E HA -0.135 4.201 4.350 -0.022 0.000 0.272 152 E C -0.896 175.635 176.600 -0.115 0.000 1.067 152 E CA 0.632 56.977 56.400 -0.092 0.000 0.900 152 E CB -0.365 29.229 29.700 -0.176 0.000 1.017 152 E HN -0.458 7.811 8.360 -0.152 0.000 0.431 153 K N 4.591 124.949 120.400 -0.071 0.000 2.065 153 K HA -0.182 4.084 4.320 -0.090 0.000 0.211 153 K C 2.008 178.558 176.600 -0.084 0.000 1.025 153 K CA 2.500 58.741 56.287 -0.076 0.000 0.948 153 K CB 0.589 33.059 32.500 -0.049 0.000 0.798 153 K HN 0.210 8.434 8.250 -0.043 0.000 0.450 154 K N -0.305 120.059 120.400 -0.061 0.000 2.148 154 K HA -0.188 4.085 4.320 -0.078 0.000 0.204 154 K C 1.717 178.279 176.600 -0.064 0.000 1.050 154 K CA 2.682 58.931 56.287 -0.063 0.000 0.942 154 K CB -0.382 32.093 32.500 -0.042 0.000 0.724 154 K HN 0.422 8.645 8.250 -0.045 0.000 0.446 155 N N -3.156 115.519 118.700 -0.042 0.000 2.521 155 N HA -0.152 4.591 4.740 0.005 0.000 0.188 155 N C 0.719 176.189 175.510 -0.066 0.000 1.146 155 N CA 1.316 54.361 53.050 -0.010 0.000 0.893 155 N CB -0.864 37.653 38.487 0.050 0.000 0.975 155 N HN 0.027 8.367 8.380 -0.035 0.019 0.451 156 A N -1.399 121.330 122.820 -0.152 0.000 2.172 156 A HA -0.073 4.011 4.320 -0.393 0.000 0.216 156 A C -0.120 177.312 177.584 -0.254 0.000 1.154 156 A CA 0.499 52.374 52.037 -0.270 0.000 0.701 156 A CB 0.140 18.988 19.000 -0.253 0.000 0.789 156 A HN -0.549 7.319 8.150 -0.131 0.204 0.465 157 S N -2.572 113.026 115.700 -0.170 0.000 2.669 157 S HA 0.050 4.391 4.470 -0.215 0.000 0.270 157 S C 1.370 175.926 174.600 -0.075 0.000 1.225 157 S CA -1.651 56.445 58.200 -0.173 0.000 0.991 157 S CB 1.720 64.802 63.200 -0.197 0.000 0.987 157 S HN -0.863 7.307 8.310 -0.133 0.061 0.552 158 V N -1.149 118.745 119.914 -0.033 0.000 2.343 158 V HA -0.395 3.800 4.120 0.125 0.000 0.247 158 V C 1.395 177.537 176.094 0.079 0.000 1.051 158 V CA 3.100 65.448 62.300 0.079 0.000 1.036 158 V CB -1.137 30.771 31.823 0.142 0.000 0.654 158 V HN 0.278 8.429 8.190 -0.065 0.000 0.451 159 A N -0.028 122.806 122.820 0.023 0.000 1.997 159 A HA -0.364 3.981 4.320 0.041 0.000 0.221 159 A C 2.233 179.851 177.584 0.057 0.000 1.172 159 A CA 2.900 54.953 52.037 0.028 0.000 0.645 159 A CB -1.016 17.973 19.000 -0.017 0.000 0.813 159 A HN 0.259 8.392 8.150 -0.028 0.000 0.454 160 G N -1.436 107.403 108.800 0.066 0.000 2.496 160 G HA2 -0.247 3.766 3.960 0.089 0.000 0.214 160 G HA3 -0.247 3.949 3.960 0.114 -0.168 0.214 160 G C 0.720 175.730 174.900 0.184 0.000 1.234 160 G CA 1.516 46.684 45.100 0.112 0.000 0.807 160 G HN -0.575 7.598 8.290 0.037 0.139 0.543 161 L N 1.705 123.092 121.223 0.274 0.000 2.046 161 L HA -0.221 4.308 4.340 0.314 0.000 0.208 161 L C 1.962 178.961 176.870 0.215 0.000 1.077 161 L CA 2.809 57.844 54.840 0.324 0.000 0.747 161 L CB 0.157 42.519 42.059 0.505 0.000 0.896 161 L HN -0.696 7.696 8.230 0.270 0.000 0.432 162 V N -3.747 116.279 119.914 0.187 0.000 2.392 162 V HA -0.490 3.734 4.120 0.172 0.000 0.249 162 V C 1.664 177.826 176.094 0.114 0.000 1.059 162 V CA 4.026 66.416 62.300 0.151 0.000 1.051 162 V CB -1.275 30.626 31.823 0.130 0.000 0.658 162 V HN 0.726 8.906 8.190 0.186 0.121 0.455 163 K N 0.693 121.153 120.400 0.100 0.000 2.002 163 K HA -0.420 3.938 4.320 0.064 0.000 0.209 163 K C 2.072 178.717 176.600 0.074 0.000 1.048 163 K CA 3.546 59.878 56.287 0.075 0.000 0.930 163 K CB -0.154 32.386 32.500 0.067 0.000 0.714 163 K HN -0.789 7.516 8.250 0.106 0.008 0.438 164 A N -1.357 121.516 122.820 0.088 0.000 1.855 164 A HA -0.252 4.102 4.320 0.056 0.000 0.215 164 A C 2.150 179.774 177.584 0.067 0.000 1.191 164 A CA 3.120 55.200 52.037 0.072 0.000 0.613 164 A CB -0.388 18.661 19.000 0.081 0.000 0.829 164 A HN -0.580 7.634 8.150 0.106 0.000 0.442 165 L N -2.892 118.389 121.223 0.096 0.000 2.042 165 L HA -0.363 4.020 4.340 0.072 0.000 0.210 165 L C 1.737 178.652 176.870 0.074 0.000 1.076 165 L CA 3.336 58.237 54.840 0.102 0.000 0.749 165 L CB -0.944 41.234 42.059 0.199 0.000 0.893 165 L HN 0.498 8.685 8.230 0.123 0.116 0.432 166 R N -1.349 119.198 120.500 0.078 0.000 2.073 166 R HA -0.286 4.085 4.340 0.051 0.000 0.229 166 R C 2.093 178.415 176.300 0.038 0.000 1.120 166 R CA 3.237 59.371 56.100 0.056 0.000 0.967 166 R CB -0.082 30.256 30.300 0.062 0.000 0.862 166 R HN -0.309 8.017 8.270 0.093 0.000 0.436 167 T N -0.527 114.050 114.554 0.039 0.000 2.720 167 T HA -0.238 4.126 4.350 0.024 0.000 0.268 167 T C 1.568 176.279 174.700 0.018 0.000 1.037 167 T CA 3.327 65.444 62.100 0.027 0.000 1.144 167 T CB -0.319 68.567 68.868 0.030 0.000 0.864 167 T HN -0.450 7.819 8.240 0.048 0.000 0.444 168 C N -0.307 119.004 119.300 0.018 0.000 2.508 168 C HA -0.140 4.322 4.460 0.003 0.000 0.280 168 C C 0.691 175.679 174.990 -0.002 0.000 1.262 168 C CA 1.842 60.862 59.018 0.005 0.000 1.706 168 C CB 0.452 28.193 27.740 0.001 0.000 2.078 168 C HN -0.201 8.037 8.230 0.026 0.008 0.480 169 R N -5.136 115.362 120.500 -0.003 0.000 2.124 169 R HA -0.027 4.308 4.340 -0.008 0.000 0.075 169 R C -0.037 176.253 176.300 -0.018 0.000 0.611 169 R CA 0.360 56.452 56.100 -0.013 0.000 1.541 169 R CB 1.579 31.863 30.300 -0.027 0.000 1.060 169 R HN -0.194 8.079 8.270 0.006 0.000 0.508 170 L N 2.652 123.869 121.223 -0.010 0.000 2.821 170 L HA 0.079 4.385 4.340 -0.056 0.000 0.239 170 L C -0.814 176.069 176.870 0.021 0.000 1.391 170 L CA 0.150 54.980 54.840 -0.017 0.000 1.231 170 L CB -2.333 39.723 42.059 -0.004 0.000 1.598 170 L HN 0.450 8.681 8.230 0.001 0.000 0.428 171 N N 1.248 119.957 118.700 0.015 0.000 2.258 171 N HA -0.366 4.399 4.740 0.041 0.000 0.187 171 N C 1.098 176.629 175.510 0.034 0.000 1.012 171 N CA 3.319 56.386 53.050 0.028 0.000 0.870 171 N CB 0.273 38.769 38.487 0.016 0.000 0.977 171 N HN -0.185 8.106 8.380 0.002 0.090 0.434 172 L N -2.544 118.688 121.223 0.016 0.000 1.943 172 L HA -0.334 4.017 4.340 0.019 0.000 0.215 172 L C 2.198 179.103 176.870 0.058 0.000 1.074 172 L CA 3.281 58.132 54.840 0.019 0.000 0.759 172 L CB -0.369 41.680 42.059 -0.016 0.000 0.888 172 L HN -0.107 8.091 8.230 -0.003 0.031 0.433 173 V N -4.845 115.119 119.914 0.085 0.000 2.490 173 V HA -0.452 3.772 4.120 0.173 0.000 0.250 173 V C 1.152 177.353 176.094 0.178 0.000 1.061 173 V CA 2.678 65.088 62.300 0.184 0.000 1.064 173 V CB -1.592 30.436 31.823 0.341 0.000 0.670 173 V HN -0.544 7.673 8.190 0.045 0.000 0.461 174 A N -0.218 122.689 122.820 0.146 0.000 1.902 174 A HA -0.393 4.016 4.320 0.148 0.000 0.217 174 A C 1.938 179.580 177.584 0.098 0.000 1.181 174 A CA 3.368 55.480 52.037 0.125 0.000 0.623 174 A CB -0.984 18.075 19.000 0.098 0.000 0.818 174 A HN -0.350 7.857 8.150 0.125 0.018 0.443 175 D N -0.728 119.719 120.400 0.078 0.000 2.117 175 D HA -0.231 4.443 4.640 0.056 0.000 0.197 175 D C 2.332 178.672 176.300 0.066 0.000 0.987 175 D CA 3.217 57.254 54.000 0.061 0.000 0.829 175 D CB -0.446 40.382 40.800 0.047 0.000 0.961 175 D HN -0.317 8.003 8.370 0.075 0.095 0.460 176 L N -0.896 120.375 121.223 0.080 0.000 1.976 176 L HA -0.246 4.130 4.340 0.060 0.000 0.209 176 L C 2.239 179.156 176.870 0.079 0.000 1.071 176 L CA 3.173 58.059 54.840 0.077 0.000 0.746 176 L CB -0.711 41.408 42.059 0.099 0.000 0.890 176 L HN -0.533 7.672 8.230 0.089 0.077 0.432 177 V N -3.150 116.828 119.914 0.105 0.000 2.343 177 V HA -0.511 3.659 4.120 0.083 0.000 0.247 177 V C 1.956 178.104 176.094 0.090 0.000 1.051 177 V CA 4.190 66.553 62.300 0.104 0.000 1.036 177 V CB -1.187 30.722 31.823 0.143 0.000 0.654 177 V HN -0.394 7.874 8.190 0.129 0.000 0.451 178 E N 1.356 121.607 120.200 0.085 0.000 2.031 178 E HA -0.442 3.952 4.350 0.074 0.000 0.193 178 E C 2.058 178.691 176.600 0.055 0.000 0.994 178 E CA 3.632 60.073 56.400 0.069 0.000 0.800 178 E CB -0.218 29.520 29.700 0.062 0.000 0.752 178 E HN -0.111 8.298 8.360 0.090 0.006 0.447 179 E N -1.007 119.222 120.200 0.048 0.000 2.110 179 E HA -0.331 4.039 4.350 0.033 0.000 0.193 179 E C 2.173 178.791 176.600 0.031 0.000 0.988 179 E CA 2.349 58.771 56.400 0.036 0.000 0.804 179 E CB -0.119 29.600 29.700 0.033 0.000 0.745 179 E HN 0.015 8.295 8.360 0.052 0.111 0.458 180 A N -0.839 122.000 122.820 0.032 0.000 1.902 180 A HA -0.223 4.099 4.320 0.004 0.000 0.217 180 A C 1.835 179.433 177.584 0.023 0.000 1.181 180 A CA 2.380 54.425 52.037 0.014 0.000 0.623 180 A CB -0.075 18.925 19.000 -0.000 0.000 0.818 180 A HN -0.074 8.090 8.150 0.041 0.011 0.443 181 Q N -3.658 116.174 119.800 0.054 0.000 2.245 181 Q HA -0.163 4.231 4.340 0.090 0.000 0.201 181 Q C 0.481 176.514 176.000 0.054 0.000 0.955 181 Q CA 1.367 57.218 55.803 0.079 0.000 0.870 181 Q CB 0.812 29.618 28.738 0.113 0.000 0.945 181 Q HN -0.531 7.699 8.270 0.062 0.078 0.461 182 E N -3.776 116.449 120.200 0.042 0.000 2.440 182 E HA -0.333 4.035 4.350 0.029 0.000 0.246 182 E C -0.919 175.699 176.600 0.031 0.000 1.165 182 E CA 0.725 57.144 56.400 0.032 0.000 0.726 182 E CB -1.518 28.197 29.700 0.025 0.000 1.271 182 E HN -0.216 8.053 8.360 0.043 0.117 0.397 183 S N 0.000 115.722 115.700 0.036 0.000 2.498 183 S HA 0.000 4.489 4.470 0.032 0.000 0.327 183 S CA 0.000 58.218 58.200 0.030 0.000 1.107 183 S CB 0.000 63.214 63.200 0.024 0.000 0.593 183 S HN 0.000 8.317 8.310 0.043 0.018 0.517