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 2jnc_1_A DATA FIRST_RESID 44 DATA SEQUENCE YcHRTTIGNF SGPYTYcNTT LDQIGTcWPQ SAPGALVERP cPEYFNGIKY DATA SEQUENCE NTTRNAYREc LENGTWASRV NYSHcEPI 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 4.555 4.550 0.009 0.000 0.000 44 Y C 0.000 175.915 175.900 0.025 0.000 0.000 44 Y CA 0.000 58.105 58.100 0.009 0.000 0.000 44 Y CB 0.000 38.460 38.460 0.001 0.000 0.000 45 c N 2.868 121.599 118.600 0.219 0.000 2.370 45 c HA 0.358 5.011 4.570 0.140 0.000 0.354 45 c C -0.832 173.422 174.090 0.273 0.000 1.218 45 c CA -0.376 56.057 56.329 0.173 0.000 2.154 45 c CB 0.459 43.036 42.510 0.111 0.000 2.391 45 c HN 0.540 8.914 8.230 0.239 0.000 0.540 46 H N 2.352 121.464 119.070 0.071 0.000 3.199 46 H HA 0.060 4.657 4.556 0.069 0.000 0.292 46 H C -0.420 174.941 175.328 0.054 0.000 1.600 46 H CA -0.634 55.452 56.048 0.065 0.000 1.235 46 H CB 2.671 32.470 29.762 0.061 0.000 1.839 46 H HN 0.048 8.456 8.280 0.212 0.000 0.623 47 R N -0.538 119.910 120.500 -0.087 0.000 3.927 47 R HA -0.256 4.036 4.340 -0.080 0.000 0.474 47 R C -1.896 174.368 176.300 -0.061 0.000 0.243 47 R CA 0.645 56.711 56.100 -0.055 0.000 1.488 47 R CB -0.274 30.039 30.300 0.023 0.000 1.110 47 R HN 0.396 8.428 8.270 -0.397 0.000 0.513 48 T N -1.633 112.901 114.554 -0.032 0.000 3.816 48 T HA 0.345 4.702 4.350 0.011 0.000 0.232 48 T C -1.442 173.258 174.700 -0.001 0.000 1.125 48 T CA -0.241 61.854 62.100 -0.009 0.000 1.609 48 T CB 0.666 69.523 68.868 -0.018 0.000 0.805 48 T HN 0.105 8.331 8.240 -0.022 0.000 0.647 49 T N -0.417 114.132 114.554 -0.009 0.000 2.731 49 T HA 0.173 4.512 4.350 -0.019 0.000 0.300 49 T C -1.870 172.802 174.700 -0.047 0.000 1.283 49 T CA -1.143 60.939 62.100 -0.031 0.000 1.005 49 T CB 1.884 70.718 68.868 -0.056 0.000 1.420 49 T HN -0.634 7.602 8.240 -0.007 0.000 0.503 50 I N -1.205 119.321 120.570 -0.074 0.000 3.660 50 I HA 0.167 4.305 4.170 -0.053 0.000 0.285 50 I C 0.994 177.037 176.117 -0.123 0.000 1.266 50 I CA -1.454 59.800 61.300 -0.077 0.000 0.987 50 I CB 2.410 40.368 38.000 -0.068 0.000 1.417 50 I HN 0.222 8.384 8.210 -0.080 0.000 0.590 51 G N -0.013 108.726 108.800 -0.102 0.000 2.513 51 G HA2 -0.227 3.666 3.960 -0.111 0.000 0.219 51 G HA3 -0.227 3.682 3.960 -0.085 0.000 0.219 51 G C 0.181 174.964 174.900 -0.194 0.000 1.160 51 G CA 1.287 46.316 45.100 -0.118 0.000 0.767 51 G HN 0.040 8.285 8.290 -0.075 0.000 0.571 52 N N -1.548 117.044 118.700 -0.181 0.000 2.457 52 N HA 0.119 4.633 4.740 -0.376 0.000 0.290 52 N C -1.749 173.612 175.510 -0.249 0.000 1.232 52 N CA -1.366 51.545 53.050 -0.230 0.000 0.852 52 N CB 1.845 40.298 38.487 -0.056 0.000 1.313 52 N HN -0.564 7.742 8.380 -0.124 0.000 0.522 53 F N -0.014 119.936 119.950 -0.000 0.000 2.506 53 F HA -0.094 4.431 4.527 -0.003 0.000 0.371 53 F C 0.447 176.245 175.800 -0.004 0.000 1.078 53 F CA 0.863 58.861 58.000 -0.002 0.000 1.195 53 F CB -0.000 38.999 39.000 -0.001 0.000 1.099 53 F HN 0.028 8.306 8.300 -0.035 0.000 0.548 54 S N 0.142 115.923 115.700 0.135 0.000 3.723 54 S HA -0.254 4.245 4.470 0.049 0.000 0.621 54 S C -0.192 174.435 174.600 0.044 0.000 0.618 54 S CA 0.266 58.511 58.200 0.075 0.000 1.427 54 S CB 0.163 63.413 63.200 0.084 0.000 0.882 54 S HN 0.385 8.766 8.310 0.119 0.000 0.913 55 G N 3.792 112.601 108.800 0.015 0.000 2.477 55 G HA2 0.251 4.220 3.960 0.015 0.000 0.197 55 G HA3 0.251 4.199 3.960 -0.020 0.000 0.197 55 G C -2.127 172.776 174.900 0.005 0.000 1.860 55 G CA 0.134 45.235 45.100 0.002 0.000 0.714 55 G HN 0.150 8.442 8.290 0.005 0.000 0.782 56 P HA 0.136 4.531 4.420 -0.042 0.000 0.275 56 P C -1.529 175.796 177.300 0.043 0.000 1.266 56 P CA -0.523 62.540 63.100 -0.063 0.000 0.793 56 P CB 0.859 32.418 31.700 -0.235 0.000 1.074 57 Y N -1.815 118.454 120.300 -0.052 0.000 2.436 57 Y HA -0.028 4.553 4.550 0.051 0.000 0.336 57 Y C -0.184 175.842 175.900 0.210 0.000 1.318 57 Y CA -0.758 57.393 58.100 0.085 0.000 1.493 57 Y CB 1.102 39.641 38.460 0.132 0.000 1.547 57 Y HN -0.101 8.247 8.280 0.114 0.000 0.549 58 T N 1.711 116.365 114.554 0.167 0.000 2.666 58 T HA -0.223 4.153 4.350 0.043 0.000 0.265 58 T C -1.457 173.408 174.700 0.275 0.000 1.009 58 T CA 1.542 63.722 62.100 0.133 0.000 1.238 58 T CB -0.752 68.141 68.868 0.042 0.000 0.969 58 T HN -0.064 8.125 8.240 -0.084 0.000 0.515 59 Y N 3.924 124.193 120.300 -0.051 0.000 2.669 59 Y HA 0.060 4.549 4.550 -0.102 0.000 0.335 59 Y C 0.081 175.872 175.900 -0.182 0.000 1.116 59 Y CA -1.333 56.711 58.100 -0.094 0.000 1.081 59 Y CB 4.007 42.439 38.460 -0.047 0.000 1.297 59 Y HN -0.447 7.953 8.280 0.200 0.000 0.484 60 c N 0.494 118.961 118.600 -0.222 0.000 2.590 60 c HA -0.102 4.140 4.570 -0.547 0.000 0.411 60 c C -0.296 173.689 174.090 -0.175 0.000 1.420 60 c CA -0.509 55.476 56.329 -0.573 0.000 1.643 60 c CB -0.951 40.582 42.510 -1.627 0.000 2.528 60 c HN 0.468 8.559 8.230 -0.231 0.000 0.606 61 N N 2.925 121.586 118.700 -0.065 0.000 2.483 61 N HA -0.128 4.678 4.740 0.110 0.000 0.264 61 N C -0.327 175.417 175.510 0.389 0.000 1.197 61 N CA 0.284 53.422 53.050 0.146 0.000 0.927 61 N CB 1.117 39.670 38.487 0.110 0.000 1.065 61 N HN 0.304 8.588 8.380 -0.160 0.000 0.461 62 T N 6.869 121.601 114.554 0.297 0.000 2.833 62 T HA -0.196 4.650 4.350 0.437 -0.234 0.254 62 T C 0.251 175.103 174.700 0.252 0.000 0.972 62 T CA 1.608 63.891 62.100 0.306 0.000 1.246 62 T CB -1.621 67.350 68.868 0.172 0.000 0.949 62 T HN 0.218 8.574 8.240 0.194 0.000 0.567 63 T N 4.413 119.155 114.554 0.313 0.000 2.804 63 T HA 0.273 4.723 4.350 0.168 0.000 0.272 63 T C -2.025 172.769 174.700 0.156 0.000 0.986 63 T CA -2.473 59.752 62.100 0.208 0.000 0.999 63 T CB 1.724 70.732 68.868 0.234 0.000 1.307 63 T HN 0.643 9.051 8.240 0.442 0.097 0.586 64 L N 0.472 121.774 121.223 0.132 0.000 2.436 64 L HA 0.649 5.253 4.340 0.110 -0.197 0.268 64 L C -1.181 175.741 176.870 0.088 0.000 0.974 64 L CA -1.287 53.616 54.840 0.106 0.000 0.826 64 L CB 2.929 45.027 42.059 0.065 0.000 1.291 64 L HN 0.174 8.472 8.230 0.115 0.000 0.406 65 D N 5.231 125.715 120.400 0.140 0.000 2.595 65 D HA 0.241 4.870 4.640 -0.018 0.000 0.268 65 D C -0.411 175.864 176.300 -0.042 0.000 1.181 65 D CA -1.263 52.764 54.000 0.045 0.000 1.085 65 D CB 1.302 42.154 40.800 0.086 0.000 1.186 65 D HN -0.098 8.398 8.370 0.209 0.000 0.621 66 Q N -2.124 117.613 119.800 -0.105 0.000 2.062 66 Q HA -0.256 3.998 4.340 -0.144 0.000 0.209 66 Q C 0.675 176.559 176.000 -0.193 0.000 0.996 66 Q CA 2.316 58.024 55.803 -0.158 0.000 0.859 66 Q CB 0.330 28.932 28.738 -0.226 0.000 0.920 66 Q HN 0.348 8.546 8.270 -0.121 0.000 0.415 67 I N -5.322 115.133 120.570 -0.191 0.000 2.886 67 I HA 0.147 3.923 4.170 -0.656 0.000 0.299 67 I C 1.012 176.967 176.117 -0.270 0.000 1.044 67 I CA -1.049 60.031 61.300 -0.368 0.000 1.310 67 I CB 0.855 38.737 38.000 -0.197 0.000 1.441 67 I HN -0.777 7.593 8.210 -0.123 -0.234 0.578 68 G N 1.617 110.191 108.800 -0.376 0.000 3.084 68 G HA2 -0.141 3.859 3.960 0.066 0.000 0.254 68 G HA3 -0.141 3.951 3.960 0.219 0.000 0.254 68 G C -0.676 174.224 174.900 -0.001 0.000 0.834 68 G CA 0.184 45.293 45.100 0.015 0.000 1.999 68 G HN 0.379 8.049 8.290 -1.033 0.000 0.611 69 T N 3.864 118.342 114.554 -0.127 0.000 2.833 69 T HA 0.272 4.416 4.350 -0.342 0.000 0.297 69 T C -1.676 172.672 174.700 -0.587 0.000 1.015 69 T CA -0.235 61.623 62.100 -0.404 0.000 0.963 69 T CB 1.961 70.486 68.868 -0.573 0.000 0.955 69 T HN 0.343 8.446 8.240 -0.089 0.083 0.449 70 c N 6.828 125.146 118.600 -0.469 0.000 2.394 70 c HA 0.293 4.953 4.570 -0.181 -0.198 0.362 70 c C -0.197 173.611 174.090 -0.471 0.000 1.268 70 c CA -0.475 55.666 56.329 -0.312 0.000 1.828 70 c CB -0.902 41.545 42.510 -0.105 0.000 2.442 70 c HN 0.809 8.817 8.230 -0.370 0.000 0.549 71 W N 5.778 126.962 121.300 -0.194 0.000 2.295 71 W HA 0.274 4.821 4.660 -0.189 0.000 0.333 71 W C -2.031 174.650 176.519 0.269 0.000 0.990 71 W CA -2.918 54.250 57.345 -0.295 0.000 1.453 71 W CB -0.206 28.422 29.460 -1.386 0.000 1.263 71 W HN 1.085 9.131 8.180 -0.014 0.126 0.380 72 P HA 0.132 4.785 4.420 0.388 0.000 0.312 72 P C -1.047 176.571 177.300 0.531 0.000 1.308 72 P CA -1.320 62.043 63.100 0.438 0.000 0.743 72 P CB 1.691 33.530 31.700 0.231 0.000 1.364 73 Q N -0.180 119.802 119.800 0.304 0.000 2.256 73 Q HA -0.238 4.465 4.340 0.226 -0.227 0.281 73 Q C -0.250 175.962 176.000 0.353 0.000 1.162 73 Q CA 1.146 57.111 55.803 0.270 0.000 0.943 73 Q CB -1.235 27.581 28.738 0.130 0.000 1.195 73 Q HN 0.225 8.627 8.270 0.221 0.000 0.403 74 S N 4.444 120.324 115.700 0.300 0.000 2.338 74 S HA 0.297 4.973 4.470 0.344 0.000 0.197 74 S C -1.240 173.514 174.600 0.258 0.000 0.990 74 S CA -0.275 58.095 58.200 0.283 0.000 0.920 74 S CB 1.232 64.569 63.200 0.228 0.000 0.903 74 S HN -0.048 8.302 8.310 0.067 0.000 0.542 75 A N 0.031 122.764 122.820 -0.145 0.000 2.581 75 A HA 0.225 3.748 4.320 -1.328 0.000 0.309 75 A C -3.363 173.936 177.584 -0.475 0.000 1.022 75 A CA -0.809 50.931 52.037 -0.494 0.000 0.833 75 A CB 0.590 19.516 19.000 -0.123 0.000 1.208 75 A HN -0.452 7.537 8.150 -0.270 0.000 0.388 76 P HA -0.333 3.883 4.420 -0.339 0.000 0.259 76 P C 0.333 177.500 177.300 -0.222 0.000 1.211 76 P CA 0.307 63.196 63.100 -0.353 0.000 0.810 76 P CB -1.029 30.486 31.700 -0.308 0.000 0.815 77 G N 4.536 113.229 108.800 -0.179 0.000 2.255 77 G HA2 -0.434 3.502 3.960 -0.093 0.000 0.239 77 G HA3 -0.434 3.468 3.960 -0.097 0.000 0.239 77 G C -1.796 173.057 174.900 -0.078 0.000 1.083 77 G CA 0.040 45.075 45.100 -0.109 0.000 0.826 77 G HN 0.817 8.880 8.290 -0.208 0.101 0.493 78 A N -1.120 121.656 122.820 -0.073 0.000 2.374 78 A HA 0.314 4.636 4.320 0.004 0.000 0.305 78 A C -1.813 175.810 177.584 0.066 0.000 1.053 78 A CA -1.148 50.886 52.037 -0.005 0.000 0.726 78 A CB 2.687 21.686 19.000 -0.001 0.000 1.229 78 A HN -0.609 7.472 8.150 -0.115 0.000 0.431 79 L N 4.064 125.347 121.223 0.100 0.000 2.281 79 L HA 0.338 4.951 4.340 0.176 -0.167 0.285 79 L C -0.461 176.566 176.870 0.261 0.000 1.074 79 L CA -0.026 54.914 54.840 0.167 0.000 0.817 79 L CB 1.240 43.369 42.059 0.115 0.000 1.168 79 L HN 0.309 8.583 8.230 0.073 0.000 0.434 80 V N 6.690 126.808 119.914 0.341 0.000 2.532 80 V HA 0.323 4.651 4.120 0.347 0.000 0.295 80 V C -2.154 174.171 176.094 0.386 0.000 1.041 80 V CA -2.062 60.481 62.300 0.405 0.000 0.926 80 V CB 2.644 34.828 31.823 0.601 0.000 0.992 80 V HN 1.241 9.509 8.190 0.331 0.120 0.457 81 E N 7.201 127.578 120.200 0.295 0.000 2.212 81 E HA 0.751 5.338 4.350 0.038 -0.215 0.268 81 E C -1.085 175.564 176.600 0.082 0.000 0.902 81 E CA -2.701 53.753 56.400 0.090 0.000 0.779 81 E CB 2.353 31.997 29.700 -0.092 0.000 1.172 81 E HN 0.254 8.777 8.360 0.271 0.000 0.409 82 R N -0.013 120.508 120.500 0.035 0.000 2.740 82 R HA 0.519 4.824 4.340 -0.057 0.000 0.273 82 R C -2.659 173.617 176.300 -0.041 0.000 0.998 82 R CA -3.372 52.709 56.100 -0.031 0.000 0.900 82 R CB 2.008 32.222 30.300 -0.142 0.000 1.223 82 R HN 0.001 8.172 8.270 0.003 0.101 0.466 83 P HA -0.028 4.363 4.420 -0.047 0.000 0.269 83 P C -0.732 176.567 177.300 -0.003 0.000 1.209 83 P CA -0.142 62.936 63.100 -0.037 0.000 0.776 83 P CB 0.480 32.154 31.700 -0.044 0.000 0.876 84 c N 2.815 121.412 118.600 -0.006 0.000 2.700 84 c HA -0.060 4.553 4.570 0.071 0.000 0.397 84 c C -1.130 172.971 174.090 0.019 0.000 1.301 84 c CA -0.417 55.922 56.329 0.017 0.000 2.219 84 c CB -1.403 41.093 42.510 -0.024 0.000 2.699 84 c HN 0.394 8.524 8.230 -0.025 0.086 0.669 85 P HA -0.080 4.576 4.420 0.393 0.000 0.261 85 P C -1.136 176.101 177.300 -0.106 0.000 1.173 85 P CA 0.705 63.914 63.100 0.181 0.000 0.760 85 P CB 0.391 32.255 31.700 0.274 0.000 0.783 86 E N 1.294 121.284 120.200 -0.350 0.000 2.228 86 E HA 0.006 3.982 4.350 -0.623 0.000 0.197 86 E C -1.355 174.564 176.600 -1.135 0.000 0.909 86 E CA 1.184 57.082 56.400 -0.838 0.000 0.911 86 E CB 1.185 30.233 29.700 -1.087 0.000 0.887 86 E HN 0.396 8.573 8.360 -0.305 0.000 0.481 87 Y N -5.798 114.198 120.300 -0.507 0.000 2.520 87 Y HA 0.214 4.594 4.550 -0.283 0.000 0.339 87 Y C -0.821 174.705 175.900 -0.623 0.000 1.113 87 Y CA -1.311 56.517 58.100 -0.454 0.000 1.255 87 Y CB 0.223 38.469 38.460 -0.356 0.000 1.099 87 Y HN -0.400 7.280 8.280 -1.001 0.000 0.628 88 F N 0.104 120.075 119.950 0.036 0.000 2.798 88 F HA 0.169 4.732 4.527 0.061 0.000 0.328 88 F C -0.764 175.046 175.800 0.017 0.000 1.098 88 F CA -0.154 57.868 58.000 0.038 0.000 1.172 88 F CB 1.679 40.701 39.000 0.037 0.000 1.072 88 F HN -0.161 8.126 8.300 -0.023 0.000 0.555 89 N N -0.462 118.305 118.700 0.112 0.000 3.278 89 N HA 0.265 5.053 4.740 0.080 0.000 0.307 89 N C -0.351 175.166 175.510 0.012 0.000 1.551 89 N CA -0.297 52.787 53.050 0.056 0.000 0.794 89 N CB 2.747 41.248 38.487 0.022 0.000 1.770 89 N HN -0.578 7.833 8.380 0.052 0.000 0.612 90 G N -0.895 107.908 108.800 0.005 0.000 2.679 90 G HA2 -0.119 3.847 3.960 0.009 0.000 0.212 90 G HA3 -0.119 3.849 3.960 0.013 0.000 0.212 90 G C -0.118 174.771 174.900 -0.019 0.000 1.137 90 G CA 0.920 46.022 45.100 0.003 0.000 0.787 90 G HN 0.135 8.432 8.290 0.013 0.000 0.534 91 I N -4.635 115.882 120.570 -0.088 0.000 2.498 91 I HA 0.176 4.310 4.170 -0.060 0.000 0.301 91 I C -1.558 174.372 176.117 -0.312 0.000 0.984 91 I CA -1.215 59.959 61.300 -0.210 0.000 1.204 91 I CB 1.552 39.299 38.000 -0.422 0.000 1.362 91 I HN -0.770 7.320 8.210 -0.093 0.065 0.471 92 K N 6.642 126.888 120.400 -0.257 0.000 2.646 92 K HA 0.319 4.534 4.320 -0.175 0.000 0.210 92 K C -1.454 175.130 176.600 -0.027 0.000 1.020 92 K CA -0.610 55.605 56.287 -0.120 0.000 1.040 92 K CB 0.067 32.610 32.500 0.072 0.000 1.253 92 K HN 0.173 8.364 8.250 -0.098 0.000 0.532 93 Y N -0.939 119.342 120.300 -0.031 0.000 2.960 93 Y HA 0.088 4.616 4.550 -0.036 0.000 0.361 93 Y C -1.552 174.305 175.900 -0.071 0.000 1.318 93 Y CA -1.169 56.907 58.100 -0.041 0.000 1.103 93 Y CB 1.203 39.651 38.460 -0.020 0.000 1.650 93 Y HN -0.603 7.373 8.280 -0.507 0.000 0.436 94 N N -1.424 117.432 118.700 0.259 0.000 2.729 94 N HA -0.197 4.612 4.740 0.116 0.000 0.259 94 N C -1.079 174.430 175.510 -0.001 0.000 1.119 94 N CA 0.571 53.696 53.050 0.126 0.000 0.679 94 N CB -0.056 38.517 38.487 0.143 0.000 0.892 94 N HN 0.247 8.794 8.380 0.279 0.000 0.558 95 T N -1.507 113.042 114.554 -0.007 0.000 3.243 95 T HA 0.297 4.597 4.350 -0.083 0.000 0.245 95 T C -0.668 174.018 174.700 -0.024 0.000 1.263 95 T CA -0.133 61.938 62.100 -0.048 0.000 1.228 95 T CB -0.172 68.662 68.868 -0.056 0.000 1.097 95 T HN 0.061 8.315 8.240 0.024 0.000 0.628 96 T N 1.882 116.427 114.554 -0.015 0.000 3.434 96 T HA 0.023 4.368 4.350 -0.008 0.000 0.279 96 T C 0.129 174.826 174.700 -0.005 0.000 0.955 96 T CA 0.408 62.505 62.100 -0.005 0.000 1.048 96 T CB 1.437 70.310 68.868 0.008 0.000 1.186 96 T HN -0.359 7.814 8.240 -0.016 0.057 0.485 97 R N 1.629 122.129 120.500 -0.000 0.000 2.863 97 R HA -0.076 4.273 4.340 0.016 0.000 0.273 97 R C -0.410 175.879 176.300 -0.020 0.000 1.057 97 R CA 0.532 56.635 56.100 0.005 0.000 1.191 97 R CB 0.521 30.834 30.300 0.021 0.000 1.104 97 R HN 0.007 8.278 8.270 0.001 0.000 0.519 98 N N -2.104 116.574 118.700 -0.037 0.000 3.379 98 N HA 0.218 4.964 4.740 -0.054 -0.039 0.350 98 N C -1.960 173.519 175.510 -0.051 0.000 1.553 98 N CA -1.069 51.925 53.050 -0.093 0.000 0.712 98 N CB 3.051 41.395 38.487 -0.239 0.000 1.880 98 N HN 0.159 8.530 8.380 -0.015 0.000 0.648 99 A N -1.101 121.662 122.820 -0.094 0.000 2.599 99 A HA 0.312 4.810 4.320 0.111 -0.112 0.281 99 A C -1.941 175.651 177.584 0.013 0.000 1.137 99 A CA -0.351 51.721 52.037 0.059 0.000 0.767 99 A CB 1.641 20.779 19.000 0.230 0.000 1.266 99 A HN 0.351 8.325 8.150 -0.169 0.074 0.420 100 Y N 4.437 124.810 120.300 0.122 0.000 2.452 100 Y HA 0.223 5.036 4.550 0.117 -0.192 0.348 100 Y C -0.438 175.445 175.900 -0.029 0.000 0.985 100 Y CA 0.550 58.696 58.100 0.075 0.000 1.214 100 Y CB 0.610 39.103 38.460 0.056 0.000 1.136 100 Y HN 0.403 8.846 8.280 0.177 -0.057 0.523 101 R N 4.738 125.247 120.500 0.016 0.000 2.445 101 R HA 0.414 4.631 4.340 -0.205 0.000 0.308 101 R C -2.231 174.094 176.300 0.041 0.000 0.961 101 R CA -2.134 53.818 56.100 -0.248 0.000 0.862 101 R CB 3.751 33.355 30.300 -1.159 0.000 1.144 101 R HN 1.257 9.472 8.270 0.116 0.124 0.447 102 E N 4.411 124.650 120.200 0.065 0.000 2.277 102 E HA 0.083 4.512 4.350 0.132 0.000 0.274 102 E C -2.335 174.370 176.600 0.177 0.000 1.022 102 E CA -1.021 55.448 56.400 0.115 0.000 0.853 102 E CB 2.603 32.326 29.700 0.038 0.000 1.086 102 E HN 0.301 8.654 8.360 -0.011 0.000 0.397 103 c N 6.980 125.590 118.600 0.017 0.000 2.301 103 c HA 0.415 4.934 4.570 -0.275 -0.113 0.313 103 c C -0.849 173.116 174.090 -0.208 0.000 1.121 103 c CA -2.110 54.065 56.329 -0.256 0.000 1.507 103 c CB -0.524 41.655 42.510 -0.553 0.000 1.975 103 c HN 0.179 8.416 8.230 0.011 0.000 0.425 104 L N 8.212 129.344 121.223 -0.152 0.000 2.678 104 L HA -0.131 4.156 4.340 -0.088 0.000 0.285 104 L C 0.674 177.452 176.870 -0.153 0.000 1.233 104 L CA 0.760 55.528 54.840 -0.119 0.000 0.920 104 L CB 0.264 42.272 42.059 -0.087 0.000 1.176 104 L HN 0.486 8.646 8.230 -0.115 0.000 0.495 105 E N 5.651 125.778 120.200 -0.121 0.000 2.233 105 E HA -0.415 3.792 4.350 -0.157 0.049 0.199 105 E C -0.145 176.385 176.600 -0.117 0.000 1.004 105 E CA 2.684 59.010 56.400 -0.124 0.000 0.819 105 E CB -0.708 28.939 29.700 -0.088 0.000 0.738 105 E HN 0.384 8.687 8.360 -0.096 0.000 0.478 106 N N -1.821 116.820 118.700 -0.098 0.000 2.443 106 N HA -0.179 4.522 4.740 -0.065 0.000 0.184 106 N C 0.099 175.550 175.510 -0.098 0.000 1.037 106 N CA 0.315 53.317 53.050 -0.080 0.000 0.896 106 N CB 0.293 38.743 38.487 -0.062 0.000 0.959 106 N HN -0.255 8.026 8.380 -0.093 0.043 0.442 107 G N -1.099 107.611 108.800 -0.149 0.000 2.327 107 G HA2 -0.297 3.522 3.960 -0.235 0.000 0.159 107 G HA3 -0.297 3.590 3.960 -0.123 0.000 0.159 107 G C -1.564 173.220 174.900 -0.194 0.000 1.056 107 G CA -0.199 44.796 45.100 -0.175 0.000 0.751 107 G HN 0.291 8.298 8.290 -0.170 0.182 0.488 108 T N -1.538 112.872 114.554 -0.241 0.000 2.626 108 T HA 0.302 4.522 4.350 -0.216 0.000 0.279 108 T C -2.000 172.497 174.700 -0.338 0.000 0.983 108 T CA -1.955 60.015 62.100 -0.217 0.000 1.059 108 T CB 2.122 70.945 68.868 -0.074 0.000 1.396 108 T HN -0.520 7.574 8.240 -0.244 0.000 0.519 109 W N -0.938 120.330 121.300 -0.054 0.000 2.706 109 W HA 0.290 4.883 4.660 -0.112 0.000 0.346 109 W C -1.013 175.424 176.519 -0.137 0.000 1.071 109 W CA -1.698 55.583 57.345 -0.106 0.000 1.206 109 W CB 3.521 32.915 29.460 -0.112 0.000 1.413 109 W HN -0.017 8.229 8.180 0.109 0.000 0.542 110 A N 1.316 124.268 122.820 0.220 0.000 2.288 110 A HA 0.597 4.931 4.320 0.023 0.000 0.328 110 A C -1.903 175.623 177.584 -0.096 0.000 1.123 110 A CA -1.820 50.235 52.037 0.030 0.000 0.861 110 A CB 2.746 21.756 19.000 0.016 0.000 1.272 110 A HN 0.381 8.775 8.150 0.408 0.000 0.490 111 S N -2.777 112.865 115.700 -0.097 0.000 2.449 111 S HA 0.110 4.454 4.470 -0.210 0.000 0.237 111 S C 0.059 174.585 174.600 -0.124 0.000 1.214 111 S CA -0.235 57.880 58.200 -0.141 0.000 1.226 111 S CB -0.616 62.521 63.200 -0.105 0.000 0.904 111 S HN 0.345 8.619 8.310 -0.059 0.000 0.490 112 R N 2.848 123.275 120.500 -0.122 0.000 2.029 112 R HA 0.213 4.533 4.340 -0.033 0.000 0.210 112 R C 0.216 176.488 176.300 -0.046 0.000 1.272 112 R CA 0.577 56.643 56.100 -0.056 0.000 0.998 112 R CB 0.193 30.484 30.300 -0.015 0.000 0.823 112 R HN -0.411 7.699 8.270 -0.155 0.067 0.481 113 V N -3.965 115.933 119.914 -0.027 0.000 3.609 113 V HA -0.298 3.951 4.120 0.059 -0.093 0.516 113 V C -1.672 174.533 176.094 0.185 0.000 0.682 113 V CA 0.791 63.122 62.300 0.052 0.000 2.071 113 V CB 0.544 32.351 31.823 -0.027 0.000 2.489 113 V HN 0.219 8.304 8.190 -0.045 0.079 0.512 114 N N 0.558 119.411 118.700 0.255 0.000 2.538 114 N HA 0.140 5.086 4.740 0.342 0.000 0.291 114 N C -0.065 175.641 175.510 0.327 0.000 1.323 114 N CA -1.166 52.066 53.050 0.303 0.000 0.934 114 N CB -0.299 38.329 38.487 0.235 0.000 1.255 114 N HN 0.394 8.924 8.380 0.250 0.000 0.509 115 Y N 0.829 121.185 120.300 0.094 0.000 2.163 115 Y HA -0.286 4.296 4.550 0.053 0.000 0.288 115 Y C 2.131 178.047 175.900 0.026 0.000 1.136 115 Y CA 3.003 61.134 58.100 0.052 0.000 1.147 115 Y CB -0.081 38.394 38.460 0.024 0.000 0.987 115 Y HN 0.040 8.499 8.280 0.416 0.071 0.509 116 S N -1.119 114.671 115.700 0.149 0.000 2.407 116 S HA -0.321 4.104 4.470 -0.075 0.000 0.235 116 S C 0.793 175.198 174.600 -0.325 0.000 1.036 116 S CA 2.282 60.415 58.200 -0.112 0.000 1.013 116 S CB -0.028 63.060 63.200 -0.188 0.000 0.820 116 S HN 0.384 8.824 8.310 0.217 0.000 0.476 117 H N -2.842 116.274 119.070 0.077 0.000 2.492 117 H HA 0.250 4.831 4.556 0.042 0.000 0.264 117 H C -1.475 173.871 175.328 0.031 0.000 1.150 117 H CA -0.854 55.227 56.048 0.055 0.000 0.962 117 H CB -0.683 29.124 29.762 0.075 0.000 1.766 117 H HN -0.600 7.787 8.280 0.232 0.032 0.589 118 c N -0.825 117.807 118.600 0.054 0.000 2.547 118 c HA 0.248 4.833 4.570 0.025 0.000 0.069 118 c C -2.225 171.833 174.090 -0.053 0.000 2.301 118 c CA -1.003 55.314 56.329 -0.020 0.000 1.723 118 c CB 2.170 44.608 42.510 -0.120 0.000 2.679 118 c HN 0.242 8.326 8.230 0.010 0.152 0.342 119 E N -2.645 117.473 120.200 -0.136 0.000 2.405 119 E HA 0.288 4.609 4.350 -0.048 0.000 0.283 119 E C -3.003 173.515 176.600 -0.137 0.000 1.140 119 E CA -1.513 54.843 56.400 -0.074 0.000 0.904 119 E CB 2.877 32.594 29.700 0.029 0.000 1.209 119 E HN 0.062 8.267 8.360 -0.257 0.000 0.428 120 P HA 0.042 4.397 4.420 -0.108 0.000 0.262 120 P C -1.467 175.752 177.300 -0.135 0.000 1.182 120 P CA 0.666 63.716 63.100 -0.083 0.000 0.761 120 P CB 0.386 32.081 31.700 -0.009 0.000 0.795 121 I N 0.000 120.501 120.570 -0.116 0.000 2.984 121 I HA 0.000 4.085 4.170 -0.141 0.000 0.288 121 I CA 0.000 61.234 61.300 -0.109 0.000 1.566 121 I CB 0.000 37.877 38.000 -0.206 0.000 1.214 121 I HN 0.000 8.161 8.210 -0.082 0.000 0.494