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 2xrp_1_I DATA FIRST_RESID 46 DATA SEQUENCE LSNEKKAKKV RFYRNGDRYF KGIVYAVSSD RFRSFDALLA DLTRSLSDNI DATA SEQUENCE NLPQGVRYIY TIDGSRKIGS MDELEEGESY VCSSDNFFKK VEYTK 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 46 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 46 L C 0.000 176.870 176.870 0.000 0.000 1.165 46 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 46 L CB 0.000 42.059 42.059 0.000 0.000 0.961 47 S N 2.583 118.283 115.700 -0.000 0.000 2.617 47 S HA 0.110 4.580 4.470 0.001 0.000 0.269 47 S C -0.031 174.570 174.600 0.002 0.000 1.292 47 S CA -0.327 57.874 58.200 0.000 0.000 1.010 47 S CB 0.819 64.019 63.200 -0.000 0.000 0.944 47 S HN -0.014 8.295 8.310 -0.001 0.000 0.536 48 N N 1.142 119.843 118.700 0.003 0.000 2.514 48 N HA 0.043 4.786 4.740 0.004 0.000 0.277 48 N C -0.728 174.785 175.510 0.005 0.000 1.126 48 N CA 0.227 53.280 53.050 0.004 0.000 0.978 48 N CB 0.850 39.340 38.487 0.005 0.000 1.106 48 N HN 0.124 8.505 8.380 0.002 0.000 0.461 49 E N 2.019 122.223 120.200 0.006 0.000 2.416 49 E HA 0.153 4.508 4.350 0.008 0.000 0.280 49 E C -1.588 175.018 176.600 0.010 0.000 1.055 49 E CA 0.021 56.426 56.400 0.007 0.000 0.825 49 E CB 2.658 32.360 29.700 0.004 0.000 1.312 49 E HN 0.313 8.676 8.360 0.006 0.000 0.452 50 K N -0.535 119.873 120.400 0.013 0.000 2.684 50 K HA 0.172 4.500 4.320 0.014 0.000 0.189 50 K C -0.063 176.548 176.600 0.018 0.000 1.154 50 K CA -0.372 55.925 56.287 0.016 0.000 1.109 50 K CB 0.310 32.823 32.500 0.021 0.000 0.826 50 K HN 0.173 8.431 8.250 0.013 0.000 0.501 51 K N -0.485 119.923 120.400 0.013 0.000 1.929 51 K HA -0.428 3.895 4.320 0.007 0.000 0.545 51 K C -1.190 175.423 176.600 0.022 0.000 1.695 51 K CA 1.323 57.617 56.287 0.012 0.000 1.020 51 K CB -1.475 31.030 32.500 0.008 0.000 1.614 51 K HN -0.545 7.901 8.250 0.010 -0.190 0.730 52 A N 0.227 123.060 122.820 0.021 0.000 2.599 52 A HA -0.065 4.323 4.320 0.051 -0.038 0.257 52 A C -0.488 177.124 177.584 0.046 0.000 1.641 52 A CA 0.009 52.070 52.037 0.039 0.000 0.842 52 A CB 1.477 20.497 19.000 0.033 0.000 1.599 52 A HN 0.153 8.309 8.150 0.011 0.000 0.585 53 K N -2.245 118.190 120.400 0.059 0.000 2.507 53 K HA 0.172 4.673 4.320 0.051 -0.151 0.251 53 K C -1.161 175.461 176.600 0.036 0.000 0.943 53 K CA -1.531 54.794 56.287 0.062 0.000 0.794 53 K CB 2.550 35.111 32.500 0.101 0.000 1.188 53 K HN -0.057 8.225 8.250 0.069 0.010 0.428 54 K N 4.508 124.919 120.400 0.018 0.000 2.248 54 K HA 0.296 4.586 4.320 -0.049 0.000 0.281 54 K C -1.151 175.435 176.600 -0.022 0.000 1.054 54 K CA -0.793 55.481 56.287 -0.021 0.000 0.903 54 K CB 0.472 32.960 32.500 -0.020 0.000 1.077 54 K HN -0.116 8.372 8.250 0.026 -0.223 0.474 55 V N -1.537 118.312 119.914 -0.109 0.000 2.962 55 V HA 0.749 5.086 4.120 -0.002 -0.218 0.313 55 V C -2.101 173.834 176.094 -0.265 0.000 1.099 55 V CA -2.965 59.269 62.300 -0.110 0.000 0.971 55 V CB 3.825 35.648 31.823 -0.000 0.000 1.028 55 V HN 0.313 8.397 8.190 -0.177 0.000 0.430 56 R N 1.181 121.584 120.500 -0.161 0.000 2.239 56 R HA 0.399 4.564 4.340 -0.291 0.000 0.332 56 R C -1.295 174.780 176.300 -0.374 0.000 0.988 56 R CA -1.528 54.390 56.100 -0.304 0.000 0.859 56 R CB 1.693 31.835 30.300 -0.262 0.000 1.148 56 R HN 0.715 8.850 8.270 -0.041 0.110 0.482 57 F N 6.312 126.037 119.950 -0.375 0.000 2.411 57 F HA 0.338 4.891 4.527 -0.211 -0.151 0.350 57 F C -0.683 174.904 175.800 -0.356 0.000 1.114 57 F CA -3.430 54.394 58.000 -0.294 0.000 1.135 57 F CB 0.494 39.407 39.000 -0.146 0.000 1.120 57 F HN 0.404 8.570 8.300 -0.224 0.000 0.495 58 Y N 2.173 122.636 120.300 0.272 0.000 2.468 58 Y HA 0.227 4.975 4.550 0.330 0.000 0.342 58 Y C -1.107 174.881 175.900 0.147 0.000 1.021 58 Y CA -1.630 56.602 58.100 0.219 0.000 1.079 58 Y CB 3.102 41.633 38.460 0.119 0.000 1.226 58 Y HN 1.124 9.365 8.280 0.120 0.111 0.460 59 R N 1.579 122.296 120.500 0.363 0.000 2.207 59 R HA 0.039 4.452 4.340 0.121 0.000 0.334 59 R C -1.153 175.264 176.300 0.195 0.000 1.013 59 R CA -1.399 54.815 56.100 0.191 0.000 0.858 59 R CB 0.146 30.510 30.300 0.106 0.000 1.094 59 R HN 0.406 8.974 8.270 0.496 0.000 0.457 60 N N 5.401 124.164 118.700 0.105 0.000 2.219 60 N HA -0.442 4.338 4.740 0.066 0.000 0.263 60 N C 0.683 176.207 175.510 0.024 0.000 1.269 60 N CA 1.362 54.424 53.050 0.019 0.000 0.831 60 N CB -0.113 38.323 38.487 -0.085 0.000 1.059 60 N HN -0.398 8.032 8.380 0.083 0.000 0.475 61 G N 4.632 113.428 108.800 -0.007 0.000 2.587 61 G HA2 -0.362 3.588 3.960 -0.017 0.000 0.274 61 G HA3 -0.362 3.561 3.960 -0.061 0.000 0.274 61 G C -1.709 173.217 174.900 0.042 0.000 1.046 61 G CA 0.615 45.706 45.100 -0.016 0.000 1.308 61 G HN 0.029 8.304 8.290 -0.025 0.000 0.529 62 D N -2.044 118.397 120.400 0.068 0.000 2.017 62 D HA -0.129 4.585 4.640 0.123 0.000 0.336 62 D C -0.208 176.202 176.300 0.183 0.000 1.104 62 D CA 0.056 54.145 54.000 0.147 0.000 0.965 62 D CB 0.754 41.699 40.800 0.242 0.000 1.864 62 D HN -0.226 8.151 8.370 0.012 0.000 0.538 63 R N -2.395 118.141 120.500 0.059 0.000 3.424 63 R HA -0.457 3.805 4.340 -0.130 0.000 0.247 63 R C -1.912 174.416 176.300 0.046 0.000 1.000 63 R CA 1.779 57.868 56.100 -0.019 0.000 0.672 63 R CB -2.502 27.765 30.300 -0.054 0.000 1.042 63 R HN 0.296 8.557 8.270 -0.015 0.000 0.470 64 Y N -4.395 115.936 120.300 0.052 0.000 3.042 64 Y HA -0.121 4.452 4.550 0.039 0.000 0.230 64 Y C -1.264 174.720 175.900 0.140 0.000 1.107 64 Y CA 0.184 58.331 58.100 0.079 0.000 1.346 64 Y CB 1.731 40.244 38.460 0.088 0.000 1.421 64 Y HN -0.544 7.858 8.280 0.254 0.030 0.438 65 F N 0.454 120.545 119.950 0.235 0.000 2.467 65 F HA -0.036 4.598 4.527 0.177 0.000 0.362 65 F C 0.488 176.415 175.800 0.213 0.000 1.090 65 F CA 0.690 58.805 58.000 0.192 0.000 1.202 65 F CB 0.831 39.934 39.000 0.171 0.000 1.113 65 F HN -0.219 8.389 8.300 0.513 0.000 0.541 66 K N 9.141 129.301 120.400 -0.399 0.000 2.968 66 K HA 0.021 4.380 4.320 0.065 0.000 0.249 66 K C -0.560 175.971 176.600 -0.115 0.000 1.062 66 K CA -0.759 55.435 56.287 -0.153 0.000 1.215 66 K CB -2.092 30.326 32.500 -0.138 0.000 1.097 66 K HN 0.414 8.330 8.250 -0.557 0.000 0.462 67 G N -1.053 107.719 108.800 -0.046 0.000 2.960 67 G HA2 -0.331 3.883 3.960 0.254 0.000 0.267 67 G HA3 -0.331 4.127 3.960 0.872 0.026 0.267 67 G C -1.390 173.543 174.900 0.056 0.000 1.492 67 G CA -0.021 45.264 45.100 0.308 0.000 0.953 67 G HN -0.471 7.771 8.290 0.129 0.126 0.555 68 I N -0.381 120.343 120.570 0.257 0.000 2.509 68 I HA 0.392 4.636 4.170 0.123 0.000 0.293 68 I C -1.568 174.593 176.117 0.073 0.000 1.020 68 I CA -2.076 59.344 61.300 0.200 0.000 1.088 68 I CB 3.771 41.975 38.000 0.340 0.000 1.267 68 I HN 0.405 8.705 8.210 0.291 0.085 0.430 69 V N 7.787 127.730 119.914 0.048 0.000 2.498 69 V HA 0.315 4.506 4.120 -0.171 -0.174 0.279 69 V C -0.419 175.718 176.094 0.072 0.000 1.048 69 V CA -0.215 62.060 62.300 -0.042 0.000 0.967 69 V CB -0.666 31.125 31.823 -0.055 0.000 0.988 69 V HN 0.214 8.443 8.190 0.065 0.000 0.473 70 Y N 5.981 126.040 120.300 -0.403 0.000 2.545 70 Y HA 0.271 4.731 4.550 -0.151 0.000 0.348 70 Y C -1.617 174.121 175.900 -0.270 0.000 1.002 70 Y CA -0.830 57.079 58.100 -0.318 0.000 1.039 70 Y CB 5.188 43.416 38.460 -0.386 0.000 1.271 70 Y HN 0.489 8.552 8.280 -0.361 0.000 0.467 71 A N 0.267 123.038 122.820 -0.082 0.000 2.312 71 A HA 0.835 5.346 4.320 -0.027 -0.207 0.328 71 A C -1.418 176.259 177.584 0.154 0.000 1.158 71 A CA -1.730 50.303 52.037 -0.007 0.000 0.821 71 A CB 2.192 21.166 19.000 -0.042 0.000 1.170 71 A HN 0.222 8.247 8.150 -0.208 0.000 0.490 72 V N 0.061 120.068 119.914 0.154 0.000 2.733 72 V HA 0.426 4.832 4.120 0.476 0.000 0.306 72 V C -1.604 174.607 176.094 0.195 0.000 1.084 72 V CA -0.948 61.511 62.300 0.266 0.000 0.905 72 V CB 2.031 33.978 31.823 0.207 0.000 1.010 72 V HN 0.021 8.337 8.190 0.093 -0.070 0.424 73 S N 4.108 119.941 115.700 0.222 0.000 2.757 73 S HA 0.294 4.835 4.470 0.119 0.000 0.285 73 S C 0.222 174.899 174.600 0.129 0.000 1.196 73 S CA -0.442 57.836 58.200 0.129 0.000 0.856 73 S CB 2.427 65.665 63.200 0.064 0.000 1.212 73 S HN -0.115 8.401 8.310 0.344 0.000 0.516 74 S N -0.041 115.704 115.700 0.075 0.000 2.478 74 S HA 0.055 4.708 4.470 0.092 -0.128 0.222 74 S C 1.361 175.976 174.600 0.024 0.000 1.008 74 S CA 1.166 59.403 58.200 0.063 0.000 0.928 74 S CB 0.424 63.651 63.200 0.046 0.000 0.781 74 S HN 0.494 8.839 8.310 0.058 0.000 0.518 75 D N 0.757 121.154 120.400 -0.005 0.000 2.289 75 D HA -0.050 4.570 4.640 -0.035 0.000 0.207 75 D C 1.135 177.367 176.300 -0.113 0.000 0.966 75 D CA 2.141 56.114 54.000 -0.045 0.000 0.868 75 D CB 0.351 41.126 40.800 -0.042 0.000 0.943 75 D HN -0.317 8.055 8.370 0.005 0.000 0.514 76 R N -2.408 117.996 120.500 -0.160 0.000 2.087 76 R HA 0.075 4.166 4.340 -0.414 0.000 0.216 76 R C 0.311 176.204 176.300 -0.677 0.000 1.114 76 R CA 1.416 57.249 56.100 -0.446 0.000 1.002 76 R CB 1.867 31.879 30.300 -0.480 0.000 0.903 76 R HN -0.732 7.463 8.270 -0.074 0.030 0.445 77 F N -2.571 117.392 119.950 0.022 0.000 2.507 77 F HA 0.208 4.745 4.527 0.018 0.000 0.328 77 F C -0.260 175.558 175.800 0.031 0.000 1.136 77 F CA -1.269 56.746 58.000 0.025 0.000 0.930 77 F CB 1.512 40.530 39.000 0.029 0.000 1.166 77 F HN -0.676 7.659 8.300 0.057 0.000 0.436 78 R N 2.521 123.123 120.500 0.171 0.000 2.189 78 R HA -0.187 4.207 4.340 0.090 0.000 0.223 78 R C -0.454 175.922 176.300 0.128 0.000 1.092 78 R CA 1.614 57.782 56.100 0.113 0.000 0.989 78 R CB 0.374 30.718 30.300 0.073 0.000 0.876 78 R HN 0.466 8.829 8.270 0.154 0.000 0.457 79 S N -6.486 109.313 115.700 0.164 0.000 2.636 79 S HA 0.004 4.567 4.470 0.155 0.000 0.268 79 S C -1.067 173.631 174.600 0.164 0.000 1.159 79 S CA -0.894 57.397 58.200 0.152 0.000 0.815 79 S CB 0.818 64.083 63.200 0.107 0.000 1.130 79 S HN -1.075 7.322 8.310 0.209 0.038 0.471 80 F N 3.313 123.239 119.950 -0.040 0.000 2.216 80 F HA -0.221 4.220 4.527 -0.143 0.000 0.300 80 F C 1.572 177.295 175.800 -0.129 0.000 1.085 80 F CA 3.597 61.531 58.000 -0.110 0.000 1.326 80 F CB 0.456 39.383 39.000 -0.121 0.000 1.027 80 F HN 0.851 9.321 8.300 0.284 0.000 0.497 81 D N -1.145 119.284 120.400 0.048 0.000 2.117 81 D HA -0.390 4.201 4.640 -0.081 0.000 0.197 81 D C 1.781 178.041 176.300 -0.067 0.000 0.987 81 D CA 3.978 57.958 54.000 -0.034 0.000 0.829 81 D CB -0.455 40.348 40.800 0.004 0.000 0.961 81 D HN 0.396 8.816 8.370 0.116 0.020 0.460 82 A N -0.767 122.058 122.820 0.008 0.000 1.930 82 A HA -0.271 4.103 4.320 0.090 0.000 0.217 82 A C 1.738 179.325 177.584 0.005 0.000 1.175 82 A CA 2.921 55.023 52.037 0.109 0.000 0.627 82 A CB -0.405 18.754 19.000 0.266 0.000 0.815 82 A HN -0.831 7.251 8.150 0.047 0.096 0.443 83 L N -0.528 120.462 121.223 -0.390 0.000 2.017 83 L HA -0.323 2.646 4.340 -2.284 0.000 0.208 83 L C 1.850 178.318 176.870 -0.671 0.000 1.073 83 L CA 3.227 57.397 54.840 -1.117 0.000 0.745 83 L CB -0.031 41.388 42.059 -1.066 0.000 0.894 83 L HN -0.477 7.524 8.230 -0.254 0.077 0.432 84 L N -2.903 117.986 121.223 -0.556 0.000 2.127 84 L HA -0.497 3.533 4.340 -0.517 0.000 0.211 84 L C 1.954 178.658 176.870 -0.277 0.000 1.089 84 L CA 3.074 57.645 54.840 -0.448 0.000 0.757 84 L CB -0.794 41.021 42.059 -0.406 0.000 0.899 84 L HN 0.507 8.294 8.230 -0.550 0.113 0.434 85 A N -0.270 122.440 122.820 -0.182 0.000 1.877 85 A HA -0.316 3.947 4.320 -0.095 0.000 0.216 85 A C 1.827 179.387 177.584 -0.039 0.000 1.186 85 A CA 2.963 54.952 52.037 -0.080 0.000 0.620 85 A CB -0.661 18.334 19.000 -0.008 0.000 0.822 85 A HN -0.121 7.788 8.150 -0.185 0.130 0.443 86 D N -1.452 118.954 120.400 0.011 0.000 2.183 86 D HA -0.217 4.505 4.640 0.137 0.000 0.203 86 D C 2.410 178.687 176.300 -0.037 0.000 0.969 86 D CA 4.068 58.139 54.000 0.119 0.000 0.842 86 D CB -0.061 40.999 40.800 0.434 0.000 0.957 86 D HN -0.584 7.699 8.370 -0.015 0.077 0.484 87 L N -1.168 119.922 121.223 -0.221 0.000 2.083 87 L HA -0.421 3.615 4.340 -0.508 0.000 0.209 87 L C 1.982 178.719 176.870 -0.222 0.000 1.083 87 L CA 3.454 58.091 54.840 -0.338 0.000 0.752 87 L CB -0.483 41.339 42.059 -0.396 0.000 0.899 87 L HN 0.544 8.418 8.230 -0.259 0.201 0.433 88 T N -0.764 113.691 114.554 -0.166 0.000 2.746 88 T HA -0.331 3.940 4.350 -0.132 0.000 0.267 88 T C 2.112 176.764 174.700 -0.081 0.000 1.039 88 T CA 3.833 65.860 62.100 -0.120 0.000 1.142 88 T CB -0.679 68.127 68.868 -0.103 0.000 0.866 88 T HN 0.137 8.171 8.240 -0.169 0.105 0.444 89 R N 0.390 120.861 120.500 -0.047 0.000 2.075 89 R HA -0.206 4.126 4.340 -0.013 0.000 0.232 89 R C 2.676 178.978 176.300 0.002 0.000 1.126 89 R CA 2.904 59.000 56.100 -0.006 0.000 0.963 89 R CB -0.396 29.926 30.300 0.037 0.000 0.858 89 R HN -0.618 7.533 8.270 -0.045 0.092 0.435 90 S N -0.873 114.824 115.700 -0.004 0.000 2.387 90 S HA -0.144 4.384 4.470 0.095 0.000 0.226 90 S C 0.978 175.556 174.600 -0.037 0.000 1.026 90 S CA 3.466 61.682 58.200 0.027 0.000 0.972 90 S CB 0.141 63.351 63.200 0.016 0.000 0.814 90 S HN -0.115 8.174 8.310 -0.036 0.000 0.477 91 L N -0.947 120.212 121.223 -0.107 0.000 2.607 91 L HA 0.153 4.409 4.340 -0.140 0.000 0.228 91 L C -0.492 176.299 176.870 -0.132 0.000 1.123 91 L CA -0.600 54.163 54.840 -0.128 0.000 0.890 91 L CB 0.544 42.527 42.059 -0.127 0.000 1.103 91 L HN -0.034 8.000 8.230 -0.139 0.112 0.468 92 S N 0.514 116.157 115.700 -0.096 0.000 3.116 92 S HA -0.258 4.169 4.470 -0.079 -0.004 0.367 92 S C -0.939 173.605 174.600 -0.093 0.000 1.202 92 S CA 1.331 59.483 58.200 -0.080 0.000 1.018 92 S CB 0.169 63.338 63.200 -0.052 0.000 0.726 92 S HN -0.514 7.572 8.310 -0.080 0.176 0.506 93 D N 4.264 124.612 120.400 -0.086 0.000 3.103 93 D HA 0.207 4.797 4.640 -0.084 0.000 0.337 93 D C -2.045 174.219 176.300 -0.060 0.000 1.356 93 D CA -0.312 53.636 54.000 -0.086 0.000 0.951 93 D CB 3.498 44.227 40.800 -0.118 0.000 1.438 93 D HN 0.240 8.564 8.370 -0.076 0.000 0.562 94 N N -2.410 116.258 118.700 -0.054 0.000 2.297 94 N HA 0.043 4.881 4.740 -0.033 -0.118 0.244 94 N C -1.610 173.881 175.510 -0.033 0.000 1.412 94 N CA 0.373 53.401 53.050 -0.037 0.000 0.837 94 N CB 0.764 39.232 38.487 -0.032 0.000 1.336 94 N HN 0.281 8.623 8.380 -0.063 0.000 0.508 95 I N -1.014 119.533 120.570 -0.038 0.000 3.990 95 I HA -0.005 4.150 4.170 -0.025 0.000 0.275 95 I C 0.124 176.228 176.117 -0.021 0.000 1.157 95 I CA 0.745 62.026 61.300 -0.031 0.000 1.338 95 I CB 0.895 38.870 38.000 -0.042 0.000 1.588 95 I HN -0.202 7.980 8.210 -0.047 0.000 0.441 96 N N -1.147 117.538 118.700 -0.024 0.000 2.402 96 N HA -0.042 4.701 4.740 0.004 0.000 0.174 96 N C -0.667 174.841 175.510 -0.003 0.000 1.027 96 N CA 0.569 53.616 53.050 -0.004 0.000 0.891 96 N CB 1.699 40.192 38.487 0.009 0.000 1.016 96 N HN -0.073 8.282 8.380 -0.041 0.000 0.439 97 L N -1.963 119.248 121.223 -0.020 0.000 2.342 97 L HA 0.502 4.843 4.340 0.002 0.000 0.276 97 L C -1.070 175.790 176.870 -0.018 0.000 0.997 97 L CA -2.724 52.106 54.840 -0.016 0.000 0.838 97 L CB 1.821 43.858 42.059 -0.037 0.000 1.224 97 L HN -0.495 7.714 8.230 -0.036 0.000 0.416 98 P HA -0.212 4.207 4.420 -0.002 0.000 0.211 98 P C 0.235 177.527 177.300 -0.013 0.000 1.181 98 P CA 2.098 65.198 63.100 -0.000 0.000 0.929 98 P CB 0.254 31.965 31.700 0.018 0.000 0.789 99 Q N -5.144 114.646 119.800 -0.017 0.000 2.201 99 Q HA 0.051 4.374 4.340 -0.029 0.000 0.217 99 Q C 0.617 176.585 176.000 -0.053 0.000 0.860 99 Q CA -0.595 55.188 55.803 -0.032 0.000 0.984 99 Q CB -0.654 28.064 28.738 -0.034 0.000 1.095 99 Q HN 0.315 8.581 8.270 -0.007 0.000 0.477 100 G N -0.079 108.688 108.800 -0.055 0.000 4.686 100 G HA2 -0.347 3.565 3.960 -0.081 0.000 0.235 100 G HA3 -0.347 3.568 3.960 -0.075 0.000 0.235 100 G C -1.235 173.610 174.900 -0.091 0.000 1.589 100 G CA 0.301 45.355 45.100 -0.076 0.000 1.172 100 G HN -0.519 7.541 8.290 -0.042 0.204 0.660 101 V N 1.028 120.872 119.914 -0.117 0.000 2.770 101 V HA 0.055 4.111 4.120 -0.107 0.000 0.280 101 V C -1.883 174.086 176.094 -0.209 0.000 1.189 101 V CA -0.307 61.902 62.300 -0.151 0.000 0.932 101 V CB 0.878 32.575 31.823 -0.209 0.000 1.065 101 V HN -0.407 7.712 8.190 -0.118 0.000 0.462 102 R N 3.728 124.099 120.500 -0.214 0.000 2.195 102 R HA 0.110 4.180 4.340 -0.449 0.000 0.197 102 R C -0.613 175.238 176.300 -0.749 0.000 0.990 102 R CA 0.095 55.900 56.100 -0.493 0.000 1.048 102 R CB 3.003 32.995 30.300 -0.514 0.000 0.997 102 R HN 0.089 8.299 8.270 -0.100 0.000 0.502 103 Y N -6.456 113.817 120.300 -0.045 0.000 2.615 103 Y HA 0.199 4.750 4.550 0.003 0.000 0.341 103 Y C -1.788 174.090 175.900 -0.035 0.000 1.089 103 Y CA -1.236 56.857 58.100 -0.012 0.000 1.049 103 Y CB 3.293 41.769 38.460 0.027 0.000 1.296 103 Y HN -0.068 8.145 8.280 0.041 0.091 0.470 104 I N -0.759 119.916 120.570 0.175 0.000 2.418 104 I HA 0.683 5.049 4.170 -0.016 -0.205 0.287 104 I C -1.432 174.719 176.117 0.056 0.000 1.008 104 I CA -1.003 60.318 61.300 0.035 0.000 1.104 104 I CB 1.863 39.775 38.000 -0.148 0.000 1.264 104 I HN 0.860 9.260 8.210 0.317 0.000 0.438 105 Y N 7.463 127.856 120.300 0.154 0.000 2.568 105 Y HA 0.339 5.069 4.550 0.114 -0.112 0.327 105 Y C 0.336 176.397 175.900 0.269 0.000 1.163 105 Y CA -0.874 57.327 58.100 0.168 0.000 1.219 105 Y CB 4.282 42.832 38.460 0.150 0.000 1.308 105 Y HN 1.097 9.468 8.280 0.342 0.114 0.503 106 T N -0.999 113.774 114.554 0.366 0.000 2.860 106 T HA 0.080 4.542 4.350 0.187 0.000 0.299 106 T C 0.706 175.469 174.700 0.105 0.000 1.045 106 T CA 0.045 62.256 62.100 0.185 0.000 1.071 106 T CB 0.652 69.569 68.868 0.082 0.000 0.985 106 T HN 0.008 8.493 8.240 0.409 0.000 0.537 107 I N 0.169 120.748 120.570 0.015 0.000 2.381 107 I HA -0.488 3.706 4.170 0.041 0.000 0.255 107 I C -0.090 176.111 176.117 0.139 0.000 1.140 107 I CA 2.321 63.653 61.300 0.054 0.000 1.404 107 I CB 0.172 38.194 38.000 0.036 0.000 1.075 107 I HN 0.384 8.549 8.210 -0.076 0.000 0.433 108 D N -4.548 115.833 120.400 -0.032 0.000 2.338 108 D HA -0.094 4.584 4.640 0.063 0.000 0.208 108 D C -0.166 175.498 176.300 -1.060 0.000 0.997 108 D CA 0.863 54.746 54.000 -0.195 0.000 0.880 108 D CB 0.818 41.550 40.800 -0.113 0.000 0.980 108 D HN -0.023 8.279 8.370 -0.048 0.040 0.509 109 G N -3.272 104.998 108.800 -0.885 0.000 2.141 109 G HA2 -0.341 1.950 3.960 -2.782 0.000 0.231 109 G HA3 -0.341 3.392 3.960 -0.427 -0.029 0.231 109 G C 0.285 174.859 174.900 -0.543 0.000 0.984 109 G CA 0.738 45.131 45.100 -1.178 0.000 0.660 109 G HN -0.436 7.529 8.290 -0.328 0.128 0.525 110 S N 0.334 115.904 115.700 -0.217 0.000 2.383 110 S HA -0.178 4.224 4.470 -0.113 0.000 0.227 110 S C -0.263 174.421 174.600 0.140 0.000 1.026 110 S CA 2.735 60.899 58.200 -0.060 0.000 0.981 110 S CB 0.579 63.752 63.200 -0.045 0.000 0.818 110 S HN -0.286 7.855 8.310 -0.216 0.040 0.472 111 R N -1.732 118.911 120.500 0.237 0.000 2.651 111 R HA 0.286 4.747 4.340 0.202 0.000 0.278 111 R C -2.662 173.459 176.300 -0.298 0.000 1.010 111 R CA -1.550 54.614 56.100 0.107 0.000 0.896 111 R CB 2.617 32.910 30.300 -0.011 0.000 1.211 111 R HN -0.321 8.070 8.270 0.201 0.000 0.456 112 K N 3.385 123.211 120.400 -0.956 0.000 2.143 112 K HA 0.175 3.918 4.320 -1.142 -0.109 0.272 112 K C -0.900 175.386 176.600 -0.523 0.000 1.001 112 K CA -0.580 54.998 56.287 -1.182 0.000 0.915 112 K CB 1.404 32.992 32.500 -1.520 0.000 1.047 112 K HN 0.116 7.964 8.250 -0.670 0.000 0.458 113 I N 3.463 123.779 120.570 -0.424 0.000 2.441 113 I HA 0.069 3.981 4.170 -0.430 0.000 0.287 113 I C -0.481 175.060 176.117 -0.960 0.000 1.049 113 I CA -0.626 60.326 61.300 -0.581 0.000 1.381 113 I CB 0.462 38.098 38.000 -0.608 0.000 1.409 113 I HN 0.735 8.643 8.210 -0.333 0.103 0.523 114 G N 3.221 111.552 108.800 -0.781 0.000 2.781 114 G HA2 0.087 3.830 3.960 -0.362 0.000 0.208 114 G HA3 0.087 3.670 3.960 -0.628 0.000 0.208 114 G C -1.435 173.083 174.900 -0.637 0.000 1.099 114 G CA 0.047 44.761 45.100 -0.644 0.000 0.776 114 G HN 0.270 8.220 8.290 -0.567 0.000 0.532 115 S N -2.041 113.308 115.700 -0.586 0.000 2.513 115 S HA 0.296 4.649 4.470 -0.196 0.000 0.299 115 S C 0.391 174.849 174.600 -0.238 0.000 1.087 115 S CA -2.265 55.755 58.200 -0.300 0.000 1.012 115 S CB 3.016 66.123 63.200 -0.154 0.000 1.044 115 S HN -0.645 7.315 8.310 -0.584 0.000 0.485 116 M N 3.511 123.118 119.600 0.010 0.000 2.279 116 M HA -0.266 4.358 4.480 0.241 0.000 0.264 116 M C 1.035 177.380 176.300 0.075 0.000 1.062 116 M CA 2.649 58.031 55.300 0.136 0.000 1.099 116 M CB -0.267 32.442 32.600 0.182 0.000 1.394 116 M HN 0.755 9.074 8.290 0.048 0.000 0.426 117 D N -2.371 118.045 120.400 0.026 0.000 2.309 117 D HA -0.207 4.462 4.640 0.048 0.000 0.212 117 D C 1.105 177.422 176.300 0.030 0.000 0.968 117 D CA 2.847 56.863 54.000 0.028 0.000 0.882 117 D CB -0.489 40.315 40.800 0.007 0.000 0.918 117 D HN 0.294 8.631 8.370 0.003 0.035 0.503 118 E N -3.574 116.629 120.200 0.006 0.000 2.442 118 E HA -0.034 4.340 4.350 0.039 0.000 0.195 118 E C -0.228 176.466 176.600 0.157 0.000 1.030 118 E CA 0.172 56.594 56.400 0.037 0.000 0.869 118 E CB 0.810 30.485 29.700 -0.042 0.000 0.857 118 E HN -0.533 7.629 8.360 -0.039 0.174 0.505 119 L N 0.154 121.482 121.223 0.176 0.000 2.315 119 L HA 0.049 4.717 4.340 0.547 0.000 0.283 119 L C -0.254 176.760 176.870 0.240 0.000 1.089 119 L CA -0.253 54.775 54.840 0.313 0.000 0.833 119 L CB -0.430 41.791 42.059 0.269 0.000 1.170 119 L HN -0.538 7.594 8.230 0.118 0.169 0.442 120 E N 3.521 123.865 120.200 0.241 0.000 2.227 120 E HA 0.181 4.601 4.350 0.117 0.000 0.268 120 E C -0.587 176.089 176.600 0.126 0.000 0.990 120 E CA -1.400 55.084 56.400 0.140 0.000 0.856 120 E CB 1.952 31.709 29.700 0.094 0.000 1.159 120 E HN 0.098 8.645 8.360 0.311 0.000 0.401 121 E N -0.125 120.125 120.200 0.083 0.000 2.438 121 E HA -0.378 4.012 4.350 0.067 0.000 0.261 121 E C 0.921 177.551 176.600 0.049 0.000 1.103 121 E CA 1.426 57.863 56.400 0.061 0.000 0.959 121 E CB 0.433 30.158 29.700 0.041 0.000 0.958 121 E HN 0.285 8.688 8.360 0.072 0.000 0.447 122 G N 0.660 109.481 108.800 0.035 0.000 2.421 122 G HA2 -0.417 3.557 3.960 0.022 0.000 0.300 122 G HA3 -0.417 3.573 3.960 0.015 -0.021 0.300 122 G C -0.600 174.317 174.900 0.027 0.000 0.974 122 G CA 0.970 46.084 45.100 0.025 0.000 1.062 122 G HN 0.020 8.327 8.290 0.028 0.000 0.514 123 E N -1.452 118.771 120.200 0.038 0.000 2.267 123 E HA 0.302 4.634 4.350 -0.029 0.000 0.258 123 E C -1.463 175.127 176.600 -0.016 0.000 1.074 123 E CA -1.250 55.145 56.400 -0.009 0.000 0.915 123 E CB 3.801 33.498 29.700 -0.006 0.000 1.186 123 E HN -0.544 7.847 8.360 0.063 0.007 0.439 124 S N 0.513 116.140 115.700 -0.121 0.000 2.605 124 S HA 0.621 5.312 4.470 0.084 -0.170 0.308 124 S C -1.439 173.078 174.600 -0.139 0.000 1.113 124 S CA -0.814 57.403 58.200 0.027 0.000 1.049 124 S CB 1.152 64.487 63.200 0.225 0.000 1.001 124 S HN 0.209 8.372 8.310 -0.245 0.000 0.480 125 Y N 2.284 122.733 120.300 0.249 0.000 2.562 125 Y HA 0.209 4.946 4.550 0.158 -0.092 0.343 125 Y C -1.386 174.579 175.900 0.109 0.000 1.025 125 Y CA -0.938 57.267 58.100 0.174 0.000 1.082 125 Y CB 4.093 42.620 38.460 0.112 0.000 1.264 125 Y HN 0.477 8.944 8.280 0.311 0.000 0.478 126 V N -0.335 119.746 119.914 0.278 0.000 2.628 126 V HA 0.805 5.231 4.120 0.128 -0.229 0.306 126 V C -0.583 175.583 176.094 0.120 0.000 1.045 126 V CA -1.743 60.658 62.300 0.168 0.000 0.905 126 V CB 3.525 35.480 31.823 0.222 0.000 0.997 126 V HN 0.846 9.275 8.190 0.398 0.000 0.436 127 C N 6.995 126.328 119.300 0.055 0.000 2.307 127 C HA 0.791 5.392 4.460 -0.045 -0.169 0.340 127 C C -0.345 174.700 174.990 0.092 0.000 1.275 127 C CA -1.509 57.511 59.018 0.003 0.000 1.811 127 C CB 0.048 27.746 27.740 -0.069 0.000 2.372 127 C HN 0.894 9.068 8.230 0.078 0.103 0.531 128 S N 4.856 120.652 115.700 0.159 0.000 2.704 128 S HA 0.421 4.969 4.470 0.130 0.000 0.296 128 S C -1.114 173.646 174.600 0.266 0.000 1.138 128 S CA -0.542 57.781 58.200 0.206 0.000 0.875 128 S CB 3.910 67.285 63.200 0.292 0.000 1.151 128 S HN 0.846 9.139 8.310 0.159 0.113 0.500 129 S N -0.359 115.492 115.700 0.252 0.000 3.369 129 S HA 0.121 4.905 4.470 0.524 0.000 0.251 129 S C -1.418 173.332 174.600 0.250 0.000 1.093 129 S CA 2.247 60.629 58.200 0.305 0.000 0.952 129 S CB 2.164 65.437 63.200 0.122 0.000 0.965 129 S HN 0.809 9.220 8.310 0.168 0.000 0.436 130 D N -2.825 117.648 120.400 0.121 0.000 2.017 130 D HA 0.013 4.683 4.640 0.049 0.000 0.336 130 D C -1.087 175.240 176.300 0.046 0.000 1.104 130 D CA 0.510 54.553 54.000 0.071 0.000 0.965 130 D CB 0.768 41.615 40.800 0.079 0.000 1.864 130 D HN -0.035 8.397 8.370 0.103 0.000 0.538 131 N N 0.893 119.629 118.700 0.060 0.000 2.329 131 N HA -0.223 4.587 4.740 0.116 0.000 0.237 131 N C -0.495 175.053 175.510 0.064 0.000 1.258 131 N CA 0.262 53.361 53.050 0.081 0.000 0.866 131 N CB 0.234 38.758 38.487 0.061 0.000 1.102 131 N HN -0.247 8.171 8.380 0.063 0.000 0.440 132 F N -0.812 119.146 119.950 0.013 0.000 2.368 132 F HA 0.074 4.607 4.527 0.010 0.000 0.315 132 F C -0.446 175.380 175.800 0.044 0.000 1.145 132 F CA 0.136 58.149 58.000 0.022 0.000 1.095 132 F CB 1.526 40.538 39.000 0.020 0.000 1.286 132 F HN -0.330 8.144 8.300 0.291 0.000 0.530 133 F N 1.439 121.470 119.950 0.134 0.000 2.443 133 F HA -0.144 4.560 4.527 0.063 -0.139 0.353 133 F C 0.584 176.474 175.800 0.149 0.000 1.101 133 F CA 1.230 59.285 58.000 0.091 0.000 1.226 133 F CB 0.637 39.638 39.000 0.003 0.000 1.140 133 F HN 0.232 8.778 8.300 0.409 0.000 0.557 134 K N 4.376 124.743 120.400 -0.055 0.000 2.358 134 K HA 0.078 4.446 4.320 0.080 0.000 0.200 134 K C -1.026 175.588 176.600 0.025 0.000 1.030 134 K CA -1.241 55.047 56.287 0.001 0.000 1.097 134 K CB 0.599 33.056 32.500 -0.072 0.000 0.862 134 K HN 0.216 8.322 8.250 -0.443 -0.122 0.534 135 K N -1.883 118.604 120.400 0.146 0.000 5.587 135 K HA -0.306 4.347 4.320 0.555 0.000 0.436 135 K C -0.897 175.668 176.600 -0.058 0.000 1.020 135 K CA 0.724 57.164 56.287 0.256 0.000 1.212 135 K CB -2.114 30.553 32.500 0.278 0.000 1.905 135 K HN -0.077 8.191 8.250 0.120 0.054 0.351 136 V N -2.426 117.268 119.914 -0.367 0.000 3.181 136 V HA 0.394 4.354 4.120 -0.267 0.000 0.314 136 V C 0.569 176.384 176.094 -0.465 0.000 1.173 136 V CA -2.770 59.238 62.300 -0.486 0.000 1.052 136 V CB 2.790 34.215 31.823 -0.663 0.000 1.123 136 V HN -0.253 7.615 8.190 -0.537 0.000 0.454 137 E N 0.025 120.019 120.200 -0.344 0.000 2.467 137 E HA -0.035 4.236 4.350 -0.132 0.000 0.321 137 E C -0.622 175.837 176.600 -0.234 0.000 1.388 137 E CA -0.347 55.926 56.400 -0.213 0.000 1.508 137 E CB -2.223 27.387 29.700 -0.150 0.000 1.250 137 E HN 0.227 8.400 8.360 -0.313 0.000 0.500 138 Y N 0.377 120.578 120.300 -0.164 0.000 2.049 138 Y HA -0.352 3.924 4.550 -0.456 0.000 0.277 138 Y C 1.727 177.405 175.900 -0.369 0.000 1.143 138 Y CA 2.806 60.691 58.100 -0.358 0.000 1.115 138 Y CB -0.107 38.174 38.460 -0.298 0.000 0.975 138 Y HN -0.160 7.913 8.280 -0.220 0.075 0.487 139 T N -8.968 105.585 114.554 -0.002 0.000 3.107 139 T HA 0.039 4.386 4.350 -0.006 0.000 0.249 139 T C 0.311 175.011 174.700 -0.001 0.000 1.096 139 T CA -0.848 61.256 62.100 0.007 0.000 1.012 139 T CB -0.047 68.857 68.868 0.061 0.000 0.977 139 T HN 0.143 8.436 8.240 0.089 0.000 0.527 140 K N 0.000 120.386 120.400 -0.023 0.000 2.780 140 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 140 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 140 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 140 K HN 0.000 8.076 8.250 -0.032 0.155 0.543