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 2jnd_1_A DATA FIRST_RESID 44 DATA SEQUENCE YcHRTTIGNF SGPYTYcNTT LDQIGTcWPQ SAPGALVERP cPEYFNGIKY DATA SEQUENCE NTTRNAYREc LENGTWASRV NYSHcEPIL 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 44 Y HA 0.000 4.610 4.550 0.101 0.000 0.201 44 Y C 0.000 175.954 175.900 0.090 0.000 1.272 44 Y CA 0.000 58.151 58.100 0.084 0.000 1.940 44 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 45 c N 4.574 123.279 118.600 0.176 0.000 2.527 45 c HA 0.043 4.680 4.570 0.111 0.000 0.280 45 c C 1.276 175.445 174.090 0.131 0.000 1.353 45 c CA 0.749 57.164 56.329 0.143 0.000 1.749 45 c CB 0.575 43.162 42.510 0.127 0.000 2.088 45 c HN 0.625 8.926 8.230 0.119 0.000 0.508 46 H N -1.593 117.516 119.070 0.065 0.000 2.529 46 H HA -0.128 4.455 4.556 0.045 0.000 0.277 46 H C -0.235 175.158 175.328 0.109 0.000 0.999 46 H CA 1.510 57.597 56.048 0.065 0.000 1.256 46 H CB 0.662 30.449 29.762 0.042 0.000 1.402 46 H HN -0.005 8.484 8.280 0.349 0.000 0.566 47 R N -5.115 115.571 120.500 0.310 0.000 3.969 47 R HA -0.333 4.191 4.340 0.308 0.000 0.424 47 R C 0.288 176.737 176.300 0.248 0.000 0.241 47 R CA 0.712 56.968 56.100 0.260 0.000 1.349 47 R CB -0.789 29.583 30.300 0.121 0.000 1.085 47 R HN -0.350 8.100 8.270 0.366 0.041 0.523 48 T N 1.911 116.537 114.554 0.120 0.000 2.680 48 T HA -0.292 4.104 4.350 0.078 0.000 0.268 48 T C 1.869 176.631 174.700 0.104 0.000 1.033 48 T CA 3.884 66.035 62.100 0.084 0.000 1.152 48 T CB -0.126 68.761 68.868 0.031 0.000 0.859 48 T HN 0.229 8.514 8.240 0.075 0.000 0.452 49 T N 2.791 117.408 114.554 0.105 0.000 3.607 49 T HA 0.030 4.423 4.350 0.071 0.000 0.225 49 T C -0.838 173.955 174.700 0.155 0.000 0.904 49 T CA -1.073 61.086 62.100 0.098 0.000 0.962 49 T CB -1.523 67.388 68.868 0.073 0.000 1.221 49 T HN 0.007 8.293 8.240 0.100 0.014 0.641 50 I N 0.696 121.358 120.570 0.153 0.000 2.731 50 I HA 0.163 4.442 4.170 0.181 0.000 0.260 50 I C 0.190 176.301 176.117 -0.011 0.000 1.138 50 I CA 0.244 61.611 61.300 0.111 0.000 1.461 50 I CB 0.925 38.996 38.000 0.118 0.000 1.128 50 I HN -0.346 7.857 8.210 0.148 0.096 0.438 51 G N -0.546 108.254 108.800 0.000 0.000 2.250 51 G HA2 -0.153 3.775 3.960 -0.053 0.000 0.252 51 G HA3 -0.153 3.762 3.960 -0.073 0.000 0.252 51 G C -1.904 172.926 174.900 -0.117 0.000 1.325 51 G CA -0.834 44.231 45.100 -0.059 0.000 1.091 51 G HN -0.342 7.970 8.290 0.036 0.000 0.476 52 N N 1.155 119.706 118.700 -0.248 0.000 2.476 52 N HA 0.201 4.695 4.740 -0.410 0.000 0.275 52 N C -0.597 174.641 175.510 -0.453 0.000 1.190 52 N CA -0.229 52.478 53.050 -0.572 0.000 0.977 52 N CB 0.701 38.511 38.487 -1.129 0.000 1.200 52 N HN -0.022 8.232 8.380 -0.209 0.000 0.515 53 F N -3.466 116.505 119.950 0.034 0.000 2.134 53 F HA -0.236 4.337 4.527 0.077 0.000 0.307 53 F C -0.742 175.107 175.800 0.082 0.000 0.140 53 F CA 0.700 58.738 58.000 0.063 0.000 0.881 53 F CB -0.843 38.186 39.000 0.049 0.000 3.984 53 F HN 0.177 8.122 8.300 -0.592 0.000 0.224 54 S N -0.192 115.705 115.700 0.329 0.000 2.862 54 S HA 0.142 4.675 4.470 0.106 0.000 0.148 54 S C -0.874 173.794 174.600 0.113 0.000 0.829 54 S CA 0.426 58.737 58.200 0.184 0.000 0.991 54 S CB 1.119 64.460 63.200 0.236 0.000 1.607 54 S HN 0.334 8.898 8.310 0.422 0.000 0.474 55 G N 2.415 111.212 108.800 -0.005 0.000 2.692 55 G HA2 0.338 4.105 3.960 -0.322 0.000 0.291 55 G HA3 0.338 3.724 3.960 -0.957 0.000 0.291 55 G C -2.441 172.006 174.900 -0.754 0.000 1.423 55 G CA -0.479 44.306 45.100 -0.524 0.000 0.843 55 G HN -0.294 8.056 8.290 0.100 0.000 0.486 56 P HA -0.030 4.273 4.420 -0.194 0.000 0.210 56 P C -0.361 176.786 177.300 -0.255 0.000 1.192 56 P CA 0.019 62.894 63.100 -0.375 0.000 0.913 56 P CB 0.549 32.109 31.700 -0.234 0.000 0.774 57 Y N -4.716 115.616 120.300 0.055 0.000 2.822 57 Y HA -0.393 4.174 4.550 0.028 0.000 0.451 57 Y C 0.417 176.322 175.900 0.009 0.000 1.167 57 Y CA 0.699 58.835 58.100 0.060 0.000 2.436 57 Y CB -2.354 36.188 38.460 0.137 0.000 1.199 57 Y HN -0.315 7.683 8.280 -0.469 0.000 0.647 58 T N -3.162 111.479 114.554 0.145 0.000 3.268 58 T HA 0.049 4.304 4.350 -0.157 0.000 0.244 58 T C -1.512 172.832 174.700 -0.593 0.000 0.915 58 T CA 0.036 61.995 62.100 -0.235 0.000 0.935 58 T CB -0.320 68.341 68.868 -0.344 0.000 1.110 58 T HN -0.117 8.303 8.240 0.300 0.000 0.573 59 Y N 0.413 120.706 120.300 -0.010 0.000 2.433 59 Y HA 0.098 4.648 4.550 -0.088 -0.052 0.337 59 Y C -1.094 174.743 175.900 -0.105 0.000 1.026 59 Y CA -0.389 57.680 58.100 -0.052 0.000 1.037 59 Y CB 2.924 41.388 38.460 0.007 0.000 1.245 59 Y HN -0.617 7.646 8.280 0.129 0.094 0.443 60 c N 3.407 121.961 118.600 -0.075 0.000 2.585 60 c HA 0.076 4.534 4.570 -0.187 0.000 0.406 60 c C -0.802 173.287 174.090 -0.002 0.000 1.312 60 c CA -0.151 56.049 56.329 -0.216 0.000 1.924 60 c CB -0.252 41.814 42.510 -0.739 0.000 2.578 60 c HN 0.385 8.521 8.230 -0.106 0.031 0.580 61 N N 3.242 122.001 118.700 0.099 0.000 2.471 61 N HA 0.249 5.052 4.740 0.105 0.000 0.288 61 N C -1.395 174.285 175.510 0.284 0.000 1.220 61 N CA -1.824 51.306 53.050 0.134 0.000 0.893 61 N CB 1.635 40.139 38.487 0.029 0.000 1.256 61 N HN 0.189 8.626 8.380 0.096 0.000 0.534 62 T N -1.901 112.767 114.554 0.191 0.000 2.591 62 T HA -0.189 4.642 4.350 0.312 -0.293 0.245 62 T C 0.210 175.055 174.700 0.243 0.000 1.031 62 T CA 1.723 63.964 62.100 0.235 0.000 1.187 62 T CB -1.059 67.902 68.868 0.155 0.000 1.014 62 T HN 0.155 8.445 8.240 0.083 0.000 0.488 63 T N 7.768 122.482 114.554 0.267 0.000 2.861 63 T HA 0.233 4.649 4.350 0.110 0.000 0.287 63 T C -1.862 172.888 174.700 0.083 0.000 1.003 63 T CA -0.747 61.415 62.100 0.104 0.000 0.977 63 T CB 2.570 71.324 68.868 -0.190 0.000 0.996 63 T HN 0.680 9.005 8.240 0.343 0.121 0.448 64 L N 4.026 125.274 121.223 0.042 0.000 2.472 64 L HA 0.134 4.485 4.340 0.019 0.000 0.256 64 L C -2.072 174.813 176.870 0.024 0.000 1.111 64 L CA -0.024 54.833 54.840 0.028 0.000 0.800 64 L CB 1.952 44.020 42.059 0.016 0.000 1.286 64 L HN 0.247 8.497 8.230 0.033 0.000 0.479 65 D N -3.470 116.929 120.400 -0.002 0.000 2.583 65 D HA 0.135 4.764 4.640 -0.018 0.000 0.248 65 D C -0.188 176.088 176.300 -0.040 0.000 1.209 65 D CA -1.214 52.776 54.000 -0.016 0.000 0.848 65 D CB 3.036 43.842 40.800 0.010 0.000 1.431 65 D HN -0.417 7.938 8.370 -0.025 0.000 0.436 66 Q N -0.035 119.736 119.800 -0.048 0.000 2.045 66 Q HA -0.203 4.125 4.340 -0.020 0.000 0.206 66 Q C 1.637 177.625 176.000 -0.019 0.000 0.991 66 Q CA 2.574 58.358 55.803 -0.032 0.000 0.851 66 Q CB 0.108 28.825 28.738 -0.034 0.000 0.911 66 Q HN 0.295 8.531 8.270 -0.058 0.000 0.418 67 I N -3.532 117.014 120.570 -0.040 0.000 3.001 67 I HA -0.180 4.058 4.170 0.114 0.000 0.268 67 I C -0.077 176.026 176.117 -0.023 0.000 1.267 67 I CA 0.266 61.576 61.300 0.018 0.000 1.472 67 I CB 0.059 38.050 38.000 -0.016 0.000 1.089 67 I HN -0.436 7.718 8.210 -0.094 0.000 0.468 68 G N -1.034 107.726 108.800 -0.066 0.000 2.148 68 G HA2 -0.243 3.731 3.960 -0.060 0.000 0.203 68 G HA3 -0.243 3.675 3.960 -0.069 0.000 0.203 68 G C -0.793 174.013 174.900 -0.156 0.000 0.993 68 G CA -0.285 44.766 45.100 -0.083 0.000 0.661 68 G HN -0.594 7.451 8.290 -0.068 0.204 0.518 69 T N 2.653 117.082 114.554 -0.209 0.000 2.775 69 T HA -0.097 4.017 4.350 -0.394 0.000 0.281 69 T C -1.117 173.306 174.700 -0.461 0.000 0.908 69 T CA 1.101 62.968 62.100 -0.387 0.000 1.123 69 T CB -0.503 68.110 68.868 -0.424 0.000 0.879 69 T HN -0.466 7.669 8.240 -0.175 0.000 0.547 70 c N 8.727 127.092 118.600 -0.391 0.000 2.442 70 c HA 0.027 4.680 4.570 -0.120 -0.155 0.362 70 c C -0.768 173.144 174.090 -0.296 0.000 1.242 70 c CA -1.810 54.377 56.329 -0.238 0.000 1.741 70 c CB -0.951 41.478 42.510 -0.135 0.000 2.378 70 c HN 0.156 8.176 8.230 -0.350 0.000 0.549 71 W N 9.406 130.671 121.300 -0.058 0.000 2.342 71 W HA 0.348 5.051 4.660 0.070 0.000 0.310 71 W C -1.649 175.006 176.519 0.225 0.000 1.128 71 W CA -3.116 54.250 57.345 0.035 0.000 1.322 71 W CB -0.117 29.178 29.460 -0.275 0.000 1.251 71 W HN 1.210 9.355 8.180 0.133 0.115 0.439 72 P HA -0.068 4.553 4.420 0.336 0.000 0.275 72 P C -0.687 176.816 177.300 0.338 0.000 1.270 72 P CA -0.620 62.689 63.100 0.349 0.000 0.791 72 P CB 1.013 32.891 31.700 0.297 0.000 1.089 73 Q N -1.181 118.720 119.800 0.169 0.000 2.369 73 Q HA -0.146 4.450 4.340 0.134 -0.175 0.295 73 Q C -0.159 175.914 176.000 0.121 0.000 1.075 73 Q CA 2.095 57.966 55.803 0.113 0.000 0.941 73 Q CB 0.500 29.245 28.738 0.012 0.000 1.260 73 Q HN 0.198 8.517 8.270 0.081 0.000 0.417 74 S N 1.928 117.670 115.700 0.069 0.000 2.815 74 S HA 0.305 4.813 4.470 0.063 0.000 0.296 74 S C -2.275 172.332 174.600 0.011 0.000 1.224 74 S CA -0.277 57.930 58.200 0.011 0.000 0.938 74 S CB 2.327 65.461 63.200 -0.110 0.000 1.285 74 S HN 0.930 9.153 8.310 0.062 0.124 0.549 75 A N -1.207 121.550 122.820 -0.105 0.000 2.602 75 A HA 0.380 4.651 4.320 -0.197 -0.070 0.290 75 A C -2.820 174.615 177.584 -0.248 0.000 1.114 75 A CA -1.923 50.010 52.037 -0.173 0.000 0.683 75 A CB 1.515 20.432 19.000 -0.138 0.000 1.281 75 A HN -0.045 8.019 8.150 -0.145 0.000 0.416 76 P HA -0.098 4.371 4.420 -0.228 -0.186 0.268 76 P C 0.608 177.812 177.300 -0.161 0.000 1.205 76 P CA 0.400 63.370 63.100 -0.216 0.000 0.771 76 P CB -0.181 31.398 31.700 -0.201 0.000 0.858 77 G N 1.320 110.041 108.800 -0.132 0.000 2.198 77 G HA2 -0.499 3.416 3.960 -0.076 0.000 0.260 77 G HA3 -0.499 3.412 3.960 -0.082 0.000 0.260 77 G C -1.257 173.599 174.900 -0.074 0.000 1.025 77 G CA 0.238 45.285 45.100 -0.089 0.000 0.769 77 G HN 0.104 8.310 8.290 -0.140 0.000 0.507 78 A N -0.722 122.042 122.820 -0.093 0.000 2.267 78 A HA 0.279 4.581 4.320 -0.029 0.000 0.315 78 A C -1.324 176.247 177.584 -0.022 0.000 1.297 78 A CA -1.580 50.423 52.037 -0.057 0.000 0.865 78 A CB 1.471 20.426 19.000 -0.075 0.000 1.165 78 A HN -0.662 7.384 8.150 -0.135 0.023 0.513 79 L N 5.297 126.537 121.223 0.027 0.000 2.536 79 L HA 0.040 4.428 4.340 0.080 0.000 0.282 79 L C -1.099 175.847 176.870 0.127 0.000 1.147 79 L CA 0.090 54.980 54.840 0.083 0.000 0.936 79 L CB 0.279 42.398 42.059 0.099 0.000 1.279 79 L HN 0.572 8.815 8.230 0.022 0.000 0.461 80 V N 8.917 128.928 119.914 0.161 0.000 2.284 80 V HA 0.046 4.298 4.120 0.221 0.000 0.260 80 V C -1.398 174.875 176.094 0.299 0.000 1.084 80 V CA -0.533 61.923 62.300 0.260 0.000 0.894 80 V CB -0.715 31.350 31.823 0.404 0.000 1.119 80 V HN -0.106 8.166 8.190 0.136 0.000 0.484 81 E N 7.473 127.786 120.200 0.188 0.000 2.248 81 E HA 0.796 5.425 4.350 0.005 -0.276 0.272 81 E C -0.662 175.953 176.600 0.026 0.000 1.008 81 E CA -2.507 53.904 56.400 0.019 0.000 0.856 81 E CB 2.585 32.182 29.700 -0.171 0.000 1.120 81 E HN -0.185 8.272 8.360 0.161 0.000 0.397 82 R N -0.957 119.490 120.500 -0.088 0.000 2.633 82 R HA 0.310 4.588 4.340 -0.105 0.000 0.255 82 R C -2.791 173.395 176.300 -0.191 0.000 1.106 82 R CA -2.522 53.511 56.100 -0.110 0.000 0.959 82 R CB 3.546 33.782 30.300 -0.105 0.000 1.259 82 R HN 0.045 8.091 8.270 -0.206 0.101 0.453 83 P HA 0.203 4.517 4.420 -0.176 0.000 0.271 83 P C -0.841 176.367 177.300 -0.153 0.000 1.233 83 P CA -0.384 62.615 63.100 -0.169 0.000 0.764 83 P CB -0.051 31.559 31.700 -0.151 0.000 0.825 84 c N 3.605 122.124 118.600 -0.135 0.000 2.676 84 c HA 0.154 4.790 4.570 0.110 0.000 0.416 84 c C -0.252 173.823 174.090 -0.025 0.000 1.299 84 c CA -3.070 53.266 56.329 0.013 0.000 2.048 84 c CB -0.868 41.701 42.510 0.098 0.000 2.713 84 c HN 0.161 8.290 8.230 -0.169 0.000 0.624 85 P HA 0.022 4.324 4.420 -0.197 0.000 0.235 85 P C -1.142 176.101 177.300 -0.094 0.000 1.765 85 P CA -0.185 62.815 63.100 -0.167 0.000 1.034 85 P CB -1.636 29.877 31.700 -0.312 0.000 1.984 86 E N 0.723 120.946 120.200 0.038 0.000 2.204 86 E HA -0.273 4.177 4.350 0.167 0.000 0.195 86 E C 0.838 177.595 176.600 0.260 0.000 0.990 86 E CA 2.620 59.120 56.400 0.167 0.000 0.821 86 E CB 0.016 29.826 29.700 0.184 0.000 0.750 86 E HN -0.078 8.222 8.360 -0.004 0.059 0.477 87 Y N -1.734 118.522 120.300 -0.074 0.000 2.937 87 Y HA -0.062 4.457 4.550 -0.052 0.000 0.364 87 Y C 0.012 175.899 175.900 -0.022 0.000 1.164 87 Y CA -1.897 56.164 58.100 -0.066 0.000 2.025 87 Y CB -2.340 36.059 38.460 -0.101 0.000 2.155 87 Y HN -0.173 8.247 8.280 0.281 0.028 0.409 88 F N 1.276 121.271 119.950 0.074 0.000 2.676 88 F HA -0.033 4.514 4.527 0.033 0.000 0.300 88 F C -0.130 175.670 175.800 0.000 0.000 1.160 88 F CA -0.038 57.980 58.000 0.030 0.000 1.401 88 F CB -0.038 38.975 39.000 0.021 0.000 1.037 88 F HN 0.156 8.549 8.300 0.286 0.079 0.522 89 N N -1.997 116.803 118.700 0.168 0.000 2.476 89 N HA -0.068 4.721 4.740 0.081 0.000 0.316 89 N C -0.284 175.214 175.510 -0.019 0.000 0.663 89 N CA 0.911 54.001 53.050 0.067 0.000 0.597 89 N CB 0.810 39.320 38.487 0.039 0.000 2.414 89 N HN -0.258 8.085 8.380 0.126 0.113 1.255 90 G N 1.448 110.179 108.800 -0.116 0.000 2.596 90 G HA2 -0.112 3.607 3.960 -0.400 0.000 0.233 90 G HA3 -0.112 3.745 3.960 -0.170 0.000 0.233 90 G C -2.444 172.222 174.900 -0.390 0.000 2.234 90 G CA -0.116 44.820 45.100 -0.272 0.000 0.878 90 G HN 0.027 8.258 8.290 -0.099 0.000 0.491 91 I N -0.346 119.926 120.570 -0.498 0.000 2.646 91 I HA 0.252 4.189 4.170 -0.387 0.000 0.299 91 I C -1.749 173.984 176.117 -0.639 0.000 1.036 91 I CA -1.130 59.911 61.300 -0.432 0.000 1.074 91 I CB 2.813 40.725 38.000 -0.148 0.000 1.258 91 I HN -0.303 7.612 8.210 -0.492 0.000 0.430 92 K N 3.940 124.011 120.400 -0.548 0.000 6.403 92 K HA -0.269 4.077 4.320 0.044 0.000 0.612 92 K C -2.211 173.981 176.600 -0.680 0.000 2.544 92 K CA 0.621 56.722 56.287 -0.310 0.000 1.989 92 K CB 0.546 33.011 32.500 -0.060 0.000 2.658 92 K HN 0.236 8.284 8.250 -0.337 0.000 0.189 93 Y N -0.167 120.139 120.300 0.009 0.000 2.658 93 Y HA 0.290 4.884 4.550 0.073 0.000 0.273 93 Y C -0.609 175.333 175.900 0.070 0.000 0.992 93 Y CA -0.697 57.428 58.100 0.041 0.000 1.105 93 Y CB -0.483 37.977 38.460 0.000 0.000 1.188 93 Y HN 0.336 8.798 8.280 0.303 0.000 0.616 94 N N -0.555 118.256 118.700 0.185 0.000 2.584 94 N HA -0.038 4.773 4.740 0.118 0.000 0.318 94 N C -1.440 174.128 175.510 0.096 0.000 0.669 94 N CA 0.392 53.518 53.050 0.127 0.000 1.248 94 N CB 1.194 39.744 38.487 0.105 0.000 1.659 94 N HN -0.143 8.342 8.380 0.175 0.000 1.460 95 T N -0.285 114.325 114.554 0.094 0.000 2.626 95 T HA -0.201 4.184 4.350 0.058 0.000 0.494 95 T C -0.804 173.910 174.700 0.024 0.000 0.803 95 T CA 1.498 63.633 62.100 0.058 0.000 2.618 95 T CB -1.532 67.361 68.868 0.042 0.000 1.693 95 T HN 0.079 8.381 8.240 0.103 0.000 0.539 96 T N 1.261 115.829 114.554 0.023 0.000 3.228 96 T HA 0.116 4.484 4.350 0.031 0.000 0.278 96 T C -0.824 173.907 174.700 0.052 0.000 1.014 96 T CA -0.709 61.411 62.100 0.034 0.000 0.904 96 T CB 0.233 69.127 68.868 0.044 0.000 1.110 96 T HN 0.153 8.403 8.240 0.017 0.000 0.541 97 R N -0.308 120.207 120.500 0.024 0.000 2.674 97 R HA 0.399 4.878 4.340 0.231 0.000 0.266 97 R C -1.044 175.293 176.300 0.063 0.000 1.016 97 R CA -1.886 54.268 56.100 0.089 0.000 1.062 97 R CB 1.946 32.214 30.300 -0.054 0.000 1.142 97 R HN -0.398 7.808 8.270 0.000 0.064 0.517 98 N N -1.501 117.262 118.700 0.104 0.000 2.647 98 N HA 0.106 4.716 4.740 -0.216 0.000 0.266 98 N C -1.689 173.625 175.510 -0.327 0.000 1.373 98 N CA 0.356 53.274 53.050 -0.219 0.000 0.807 98 N CB 4.245 42.431 38.487 -0.502 0.000 1.513 98 N HN 0.298 8.918 8.380 0.400 0.000 0.505 99 A N 0.428 122.951 122.820 -0.496 0.000 2.399 99 A HA 0.446 4.523 4.320 -0.405 0.000 0.327 99 A C -1.551 175.868 177.584 -0.276 0.000 1.367 99 A CA -1.371 50.386 52.037 -0.467 0.000 0.842 99 A CB 1.319 19.845 19.000 -0.790 0.000 1.142 99 A HN 0.448 8.210 8.150 -0.474 0.103 0.495 100 Y N 3.814 124.097 120.300 -0.028 0.000 2.650 100 Y HA -0.029 4.557 4.550 0.060 0.000 0.343 100 Y C -0.913 174.993 175.900 0.011 0.000 1.078 100 Y CA -0.736 57.374 58.100 0.016 0.000 1.356 100 Y CB -0.458 37.990 38.460 -0.018 0.000 1.204 100 Y HN -0.077 8.447 8.280 0.114 -0.176 0.508 101 R N 4.977 125.535 120.500 0.098 0.000 2.346 101 R HA 0.266 4.607 4.340 0.001 0.000 0.309 101 R C -1.016 175.342 176.300 0.096 0.000 1.119 101 R CA -1.486 54.590 56.100 -0.040 0.000 1.112 101 R CB 0.854 30.784 30.300 -0.617 0.000 1.132 101 R HN 0.199 8.548 8.270 0.133 0.000 0.538 102 E N 5.057 125.310 120.200 0.087 0.000 2.343 102 E HA 0.116 4.697 4.350 0.034 -0.211 0.269 102 E C -1.006 175.587 176.600 -0.011 0.000 1.047 102 E CA -0.380 56.044 56.400 0.039 0.000 0.874 102 E CB 2.228 31.941 29.700 0.021 0.000 1.033 102 E HN 0.068 8.474 8.360 0.077 0.000 0.409 103 c N 1.491 119.990 118.600 -0.168 0.000 2.459 103 c HA 0.056 4.475 4.570 -0.251 0.000 0.374 103 c C 0.590 174.578 174.090 -0.169 0.000 1.241 103 c CA 0.842 56.991 56.329 -0.299 0.000 2.352 103 c CB 0.673 42.837 42.510 -0.576 0.000 2.490 103 c HN -0.120 8.008 8.230 -0.171 0.000 0.583 104 L N 2.642 123.779 121.223 -0.144 0.000 2.474 104 L HA -0.113 4.186 4.340 -0.067 0.000 0.259 104 L C 1.098 177.899 176.870 -0.115 0.000 1.232 104 L CA 0.687 55.471 54.840 -0.094 0.000 0.821 104 L CB 0.432 42.452 42.059 -0.064 0.000 1.108 104 L HN 0.914 8.937 8.230 -0.162 0.110 0.495 105 E N -0.616 119.532 120.200 -0.087 0.000 2.299 105 E HA -0.212 4.075 4.350 -0.106 0.000 0.193 105 E C 0.593 177.136 176.600 -0.094 0.000 0.998 105 E CA 1.924 58.270 56.400 -0.090 0.000 0.851 105 E CB 0.239 29.899 29.700 -0.067 0.000 0.795 105 E HN 0.481 8.801 8.360 -0.067 0.000 0.492 106 N N -1.169 117.482 118.700 -0.080 0.000 2.270 106 N HA -0.069 4.631 4.740 -0.067 0.000 0.181 106 N C 0.005 175.460 175.510 -0.092 0.000 1.016 106 N CA 0.811 53.818 53.050 -0.072 0.000 0.870 106 N CB 0.457 38.915 38.487 -0.049 0.000 0.979 106 N HN -0.197 8.140 8.380 -0.072 0.000 0.431 107 G N -4.289 104.441 108.800 -0.117 0.000 2.244 107 G HA2 -0.097 3.748 3.960 -0.192 0.000 0.163 107 G HA3 -0.097 3.791 3.960 -0.120 0.000 0.163 107 G C -2.140 172.680 174.900 -0.135 0.000 1.064 107 G CA -0.436 44.578 45.100 -0.143 0.000 0.757 107 G HN -0.043 8.177 8.290 -0.117 0.000 0.484 108 T N -2.650 111.817 114.554 -0.144 0.000 2.787 108 T HA 0.217 4.493 4.350 -0.124 0.000 0.297 108 T C -1.738 172.872 174.700 -0.149 0.000 1.221 108 T CA -1.568 60.465 62.100 -0.111 0.000 1.006 108 T CB 2.787 71.645 68.868 -0.016 0.000 1.328 108 T HN -0.678 7.475 8.240 -0.146 0.000 0.509 109 W N 0.541 121.807 121.300 -0.058 0.000 2.126 109 W HA -0.012 4.584 4.660 -0.107 0.000 0.346 109 W C 0.287 176.753 176.519 -0.089 0.000 1.279 109 W CA 0.471 57.760 57.345 -0.094 0.000 1.259 109 W CB 0.796 30.185 29.460 -0.118 0.000 1.133 109 W HN 0.215 8.510 8.180 0.191 0.000 0.592 110 A N 1.898 124.856 122.820 0.231 0.000 2.327 110 A HA -0.078 4.277 4.320 0.059 0.000 0.255 110 A C -0.132 177.497 177.584 0.075 0.000 1.099 110 A CA 0.109 52.206 52.037 0.100 0.000 0.801 110 A CB 0.740 19.783 19.000 0.073 0.000 1.062 110 A HN 0.165 8.535 8.150 0.366 0.000 0.496 111 S N -0.897 114.828 115.700 0.041 0.000 2.344 111 S HA -0.214 4.274 4.470 0.030 0.000 0.217 111 S C 0.319 174.930 174.600 0.019 0.000 1.033 111 S CA 2.326 60.543 58.200 0.028 0.000 1.017 111 S CB 0.141 63.353 63.200 0.021 0.000 0.941 111 S HN 0.205 8.535 8.310 0.034 0.000 0.430 112 R N -1.616 118.898 120.500 0.022 0.000 2.725 112 R HA 0.162 4.509 4.340 0.011 0.000 0.277 112 R C -1.271 175.054 176.300 0.043 0.000 0.987 112 R CA -0.568 55.548 56.100 0.026 0.000 0.901 112 R CB 1.787 32.108 30.300 0.035 0.000 1.207 112 R HN -0.411 7.875 8.270 0.026 0.000 0.463 113 V N 1.611 121.568 119.914 0.070 0.000 2.539 113 V HA 0.131 4.303 4.120 0.086 0.000 0.292 113 V C -0.215 176.011 176.094 0.219 0.000 1.045 113 V CA -1.495 60.888 62.300 0.138 0.000 0.945 113 V CB 2.353 34.296 31.823 0.200 0.000 0.993 113 V HN 0.257 8.484 8.190 0.063 0.000 0.464 114 N N 8.207 127.012 118.700 0.175 0.000 2.895 114 N HA 0.011 4.848 4.740 0.161 0.000 0.277 114 N C -0.004 175.605 175.510 0.165 0.000 1.185 114 N CA -0.711 52.434 53.050 0.159 0.000 1.106 114 N CB -1.908 36.643 38.487 0.107 0.000 1.422 114 N HN 0.663 9.128 8.380 0.141 0.000 0.521 115 Y N 2.105 122.482 120.300 0.129 0.000 2.482 115 Y HA -0.010 4.632 4.550 0.153 0.000 0.270 115 Y C 1.217 177.199 175.900 0.137 0.000 1.152 115 Y CA 1.356 59.539 58.100 0.138 0.000 1.292 115 Y CB 0.727 39.261 38.460 0.123 0.000 1.070 115 Y HN -0.543 7.937 8.280 0.389 0.034 0.528 116 S N -1.206 114.642 115.700 0.246 0.000 2.507 116 S HA -0.224 4.353 4.470 0.177 0.000 0.235 116 S C 0.665 175.379 174.600 0.190 0.000 0.988 116 S CA 2.562 60.875 58.200 0.188 0.000 0.944 116 S CB -0.405 62.884 63.200 0.149 0.000 0.762 116 S HN 0.113 8.510 8.310 0.233 0.053 0.526 117 H N 0.887 120.008 119.070 0.085 0.000 2.545 117 H HA -0.089 4.508 4.556 0.067 0.000 0.282 117 H C -0.477 174.888 175.328 0.061 0.000 1.020 117 H CA 1.350 57.438 56.048 0.067 0.000 1.243 117 H CB 0.123 29.927 29.762 0.070 0.000 1.377 117 H HN -0.015 8.374 8.280 0.276 0.057 0.581 118 c N -0.696 117.947 118.600 0.070 0.000 2.585 118 c HA -0.101 4.554 4.570 -0.028 -0.102 0.406 118 c C -0.923 173.179 174.090 0.020 0.000 1.312 118 c CA 0.324 56.670 56.329 0.029 0.000 1.924 118 c CB -1.204 41.367 42.510 0.102 0.000 2.578 118 c HN -0.725 7.529 8.230 0.143 0.062 0.580 119 E N 3.174 123.370 120.200 -0.006 0.000 2.445 119 E HA 0.570 4.936 4.350 0.027 0.000 0.279 119 E C -2.677 173.935 176.600 0.019 0.000 1.018 119 E CA -2.643 53.761 56.400 0.006 0.000 0.816 119 E CB 0.106 29.792 29.700 -0.022 0.000 1.356 119 E HN -0.287 8.186 8.360 -0.023 -0.127 0.462 120 P HA -0.018 4.420 4.420 0.029 0.000 0.285 120 P C -0.584 176.743 177.300 0.045 0.000 1.282 120 P CA -0.372 62.748 63.100 0.034 0.000 0.778 120 P CB 0.523 32.244 31.700 0.036 0.000 1.222 121 I N -1.437 119.178 120.570 0.076 0.000 2.243 121 I HA 0.081 4.299 4.170 0.080 0.000 0.289 121 I C -1.825 174.335 176.117 0.072 0.000 1.140 121 I CA -0.727 60.634 61.300 0.101 0.000 1.289 121 I CB -0.823 37.305 38.000 0.214 0.000 1.498 121 I HN 0.017 8.278 8.210 0.086 0.000 0.561 122 L N 0.000 121.250 121.223 0.045 0.000 2.949 122 L HA 0.000 4.357 4.340 0.029 0.000 0.249 122 L CA 0.000 54.858 54.840 0.030 0.000 0.813 122 L CB 0.000 42.073 42.059 0.024 0.000 0.961 122 L HN 0.000 8.253 8.230 0.038 0.000 0.502