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 1yel_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADTGEVQFM KPFISEKSSK SLEIPLGFNE YFPAPFPITV DLLDYSGRSW DATA SEQUENCE TVRMKKRGEK VFLTVGWENF VKDNNLEDGK YLQFIYDRDR TFYVIIYGHN DATA SEQUENCE MC 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 1 M HA 0.000 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 6.632 129.458 122.820 0.010 0.000 2.316 2 A HA 0.435 4.762 4.320 0.012 0.000 0.324 2 A C -1.782 175.811 177.584 0.014 0.000 1.375 2 A CA 0.010 52.054 52.037 0.012 0.000 0.882 2 A CB 0.117 19.123 19.000 0.011 0.000 1.152 2 A HN 0.400 8.556 8.150 0.010 0.000 0.512 3 D N 2.745 123.155 120.400 0.016 0.000 2.470 3 D HA 0.048 4.700 4.640 0.020 0.000 0.233 3 D C 0.098 176.411 176.300 0.022 0.000 1.372 3 D CA 0.574 54.586 54.000 0.020 0.000 0.994 3 D CB 1.672 42.485 40.800 0.022 0.000 1.377 3 D HN -0.135 8.244 8.370 0.015 0.000 0.586 4 T N 4.036 118.606 114.554 0.026 0.000 2.770 4 T HA -0.071 4.294 4.350 0.025 0.000 0.263 4 T C -0.599 174.122 174.700 0.035 0.000 1.039 4 T CA 0.943 63.062 62.100 0.030 0.000 1.142 4 T CB 0.400 69.290 68.868 0.037 0.000 0.868 4 T HN 0.113 8.368 8.240 0.026 0.000 0.435 5 G N -2.621 106.205 108.800 0.043 0.000 2.326 5 G HA2 -0.119 3.874 3.960 0.055 0.000 0.299 5 G HA3 -0.119 3.943 3.960 0.050 -0.072 0.299 5 G C -3.223 171.721 174.900 0.072 0.000 1.643 5 G CA -0.502 44.631 45.100 0.055 0.000 0.916 5 G HN -0.677 7.637 8.290 0.040 0.000 0.700 6 E N 3.897 124.148 120.200 0.086 0.000 2.551 6 E HA 0.707 5.419 4.350 0.122 -0.289 0.321 6 E C -1.427 175.255 176.600 0.137 0.000 0.975 6 E CA -1.019 55.442 56.400 0.102 0.000 0.784 6 E CB 2.417 32.152 29.700 0.059 0.000 1.493 6 E HN 0.125 8.537 8.360 0.087 0.000 0.385 7 V N 1.548 121.584 119.914 0.202 0.000 2.483 7 V HA 0.502 4.737 4.120 0.193 0.000 0.295 7 V C -1.510 174.797 176.094 0.354 0.000 1.035 7 V CA -1.785 60.667 62.300 0.255 0.000 0.896 7 V CB 2.158 34.141 31.823 0.268 0.000 0.986 7 V HN -0.126 8.197 8.190 0.223 0.000 0.447 8 Q N 4.369 124.339 119.800 0.284 0.000 2.365 8 Q HA 0.927 5.663 4.340 0.309 -0.211 0.269 8 Q C -1.194 174.974 176.000 0.280 0.000 1.061 8 Q CA -1.575 54.386 55.803 0.263 0.000 0.816 8 Q CB 3.696 32.515 28.738 0.135 0.000 1.325 8 Q HN 0.199 8.602 8.270 0.222 0.000 0.446 9 F N 3.793 123.789 119.950 0.078 0.000 2.631 9 F HA 0.396 4.865 4.527 -0.097 0.000 0.308 9 F C -2.838 173.019 175.800 0.095 0.000 1.097 9 F CA -0.915 57.047 58.000 -0.063 0.000 0.952 9 F CB 4.662 43.363 39.000 -0.498 0.000 1.307 9 F HN 0.687 9.195 8.300 0.346 0.000 0.450 10 M N 2.406 121.605 119.600 -0.669 0.000 2.465 10 M HA 1.012 5.745 4.480 0.066 -0.214 0.316 10 M C -1.887 174.175 176.300 -0.398 0.000 1.121 10 M CA -1.737 53.393 55.300 -0.283 0.000 0.934 10 M CB 3.945 36.430 32.600 -0.192 0.000 1.692 10 M HN 0.099 7.550 8.290 -1.399 0.000 0.444 11 K N 2.395 122.863 120.400 0.112 0.000 2.507 11 K HA 0.618 4.913 4.320 -0.043 0.000 0.251 11 K C -2.904 173.801 176.600 0.175 0.000 0.943 11 K CA -3.569 52.778 56.287 0.099 0.000 0.794 11 K CB 3.152 35.763 32.500 0.186 0.000 1.188 11 K HN 0.599 9.036 8.250 0.312 0.000 0.428 12 P HA 0.301 5.010 4.420 0.263 -0.131 0.281 12 P C -1.373 175.883 177.300 -0.074 0.000 1.252 12 P CA -0.489 62.705 63.100 0.157 0.000 0.778 12 P CB 0.496 32.316 31.700 0.200 0.000 0.895 13 F N 3.929 123.933 119.950 0.091 0.000 2.421 13 F HA 0.205 4.835 4.527 0.171 0.000 0.337 13 F C -0.523 175.328 175.800 0.084 0.000 1.105 13 F CA -0.687 57.396 58.000 0.139 0.000 1.049 13 F CB 3.423 42.561 39.000 0.230 0.000 1.139 13 F HN -0.127 8.327 8.300 0.257 0.000 0.479 14 I N 4.167 124.897 120.570 0.265 0.000 2.307 14 I HA 0.263 4.664 4.170 0.129 -0.154 0.289 14 I C 0.376 176.630 176.117 0.229 0.000 1.021 14 I CA -1.013 60.395 61.300 0.179 0.000 1.224 14 I CB 1.145 39.215 38.000 0.116 0.000 1.376 14 I HN 0.486 8.860 8.210 0.274 0.000 0.470 15 S N 8.319 124.121 115.700 0.170 0.000 2.400 15 S HA -0.416 4.166 4.470 0.187 0.000 0.232 15 S C 1.795 176.472 174.600 0.128 0.000 1.025 15 S CA 3.810 62.096 58.200 0.144 0.000 0.993 15 S CB -0.003 63.240 63.200 0.072 0.000 0.808 15 S HN 0.678 9.063 8.310 0.126 0.000 0.478 16 E N -0.203 120.061 120.200 0.107 0.000 2.153 16 E HA -0.261 4.129 4.350 0.067 0.000 0.194 16 E C 2.267 178.930 176.600 0.104 0.000 0.988 16 E CA 3.040 59.490 56.400 0.085 0.000 0.811 16 E CB -0.122 29.616 29.700 0.065 0.000 0.746 16 E HN 0.462 8.848 8.360 0.101 0.035 0.466 17 K N -2.303 118.186 120.400 0.148 0.000 2.335 17 K HA 0.044 4.434 4.320 0.117 0.000 0.195 17 K C 1.617 178.374 176.600 0.262 0.000 1.058 17 K CA 1.592 57.977 56.287 0.163 0.000 0.988 17 K CB 0.896 33.482 32.500 0.143 0.000 0.880 17 K HN -0.267 7.959 8.250 0.166 0.124 0.513 18 S N 0.752 116.672 115.700 0.367 0.000 2.515 18 S HA -0.074 5.136 4.470 0.796 -0.262 0.231 18 S C 1.522 176.350 174.600 0.381 0.000 0.987 18 S CA 2.265 60.822 58.200 0.596 0.000 0.936 18 S CB -0.400 63.200 63.200 0.667 0.000 0.766 18 S HN 0.272 8.778 8.310 0.327 0.000 0.528 19 S N -0.025 115.801 115.700 0.210 0.000 2.399 19 S HA -0.214 4.281 4.470 0.042 0.000 0.231 19 S C 0.699 175.373 174.600 0.122 0.000 1.022 19 S CA 2.971 61.234 58.200 0.105 0.000 0.983 19 S CB 0.056 63.300 63.200 0.075 0.000 0.803 19 S HN -0.208 8.165 8.310 0.199 0.056 0.480 20 K N -3.324 117.194 120.400 0.198 0.000 2.558 20 K HA 0.348 4.769 4.320 0.168 0.000 0.215 20 K C -1.720 175.043 176.600 0.272 0.000 1.298 20 K CA -0.941 55.459 56.287 0.187 0.000 1.008 20 K CB 3.331 35.889 32.500 0.097 0.000 1.073 20 K HN -0.453 7.904 8.250 0.224 0.028 0.606 21 S N -2.122 113.793 115.700 0.359 0.000 2.537 21 S HA 0.396 5.207 4.470 0.259 -0.185 0.271 21 S C -2.112 172.561 174.600 0.122 0.000 1.148 21 S CA -0.827 57.520 58.200 0.246 0.000 0.868 21 S CB 2.877 66.128 63.200 0.086 0.000 1.115 21 S HN -0.146 8.400 8.310 0.393 0.000 0.461 22 L N 3.264 124.313 121.223 -0.289 0.000 2.257 22 L HA 0.404 4.634 4.340 -0.183 0.000 0.290 22 L C -1.606 175.235 176.870 -0.049 0.000 1.044 22 L CA -1.202 53.355 54.840 -0.473 0.000 0.810 22 L CB 2.058 43.364 42.059 -1.254 0.000 1.193 22 L HN 0.897 8.869 8.230 -0.225 0.123 0.425 23 E N 5.694 125.929 120.200 0.059 0.000 2.194 23 E HA 0.117 4.583 4.350 0.193 0.000 0.284 23 E C -1.140 175.415 176.600 -0.075 0.000 1.035 23 E CA -1.423 55.026 56.400 0.081 0.000 0.836 23 E CB 0.625 30.406 29.700 0.135 0.000 1.070 23 E HN 0.300 8.714 8.360 0.090 0.000 0.401 24 I N 5.066 125.554 120.570 -0.135 0.000 2.315 24 I HA 0.326 4.429 4.170 -0.112 0.000 0.291 24 I C -1.780 174.257 176.117 -0.133 0.000 1.006 24 I CA -4.360 56.867 61.300 -0.121 0.000 1.265 24 I CB -0.439 37.523 38.000 -0.064 0.000 1.387 24 I HN -0.280 7.804 8.210 -0.211 0.000 0.475 25 P HA 0.049 4.442 4.420 -0.044 0.000 0.262 25 P C 0.610 177.861 177.300 -0.082 0.000 1.182 25 P CA -0.092 62.966 63.100 -0.071 0.000 0.761 25 P CB 0.788 32.447 31.700 -0.068 0.000 0.795 26 L N 5.167 126.342 121.223 -0.080 0.000 2.042 26 L HA -0.313 3.933 4.340 -0.156 0.000 0.210 26 L C 1.820 178.642 176.870 -0.080 0.000 1.076 26 L CA 3.264 58.042 54.840 -0.103 0.000 0.749 26 L CB -0.121 41.892 42.059 -0.076 0.000 0.893 26 L HN 0.305 8.501 8.230 -0.058 0.000 0.432 27 G N -3.490 105.290 108.800 -0.032 0.000 2.432 27 G HA2 -0.288 3.660 3.960 -0.019 0.000 0.219 27 G HA3 -0.288 3.680 3.960 0.015 0.000 0.219 27 G C 0.527 175.432 174.900 0.010 0.000 1.135 27 G CA 1.703 46.799 45.100 -0.007 0.000 0.767 27 G HN 0.236 8.514 8.290 -0.020 0.000 0.550 28 F N 1.826 121.661 119.950 -0.191 0.000 2.270 28 F HA -0.024 4.397 4.527 -0.175 0.000 0.295 28 F C 0.747 176.512 175.800 -0.057 0.000 1.087 28 F CA 1.536 59.407 58.000 -0.215 0.000 1.365 28 F CB 1.050 39.704 39.000 -0.578 0.000 1.056 28 F HN -0.916 7.294 8.300 0.039 0.114 0.506 29 N N 0.213 118.810 118.700 -0.173 0.000 2.104 29 N HA -0.398 3.780 4.740 -0.936 0.000 0.190 29 N C 2.293 177.491 175.510 -0.520 0.000 1.024 29 N CA 2.832 55.572 53.050 -0.518 0.000 0.853 29 N CB -0.141 38.123 38.487 -0.371 0.000 1.008 29 N HN 0.257 8.423 8.380 -0.071 0.171 0.424 30 E N -0.884 119.157 120.200 -0.264 0.000 2.265 30 E HA -0.251 3.968 4.350 -0.218 0.000 0.196 30 E C 1.198 177.713 176.600 -0.142 0.000 0.996 30 E CA 2.118 58.406 56.400 -0.186 0.000 0.832 30 E CB -0.197 29.445 29.700 -0.098 0.000 0.756 30 E HN 0.283 8.422 8.360 -0.190 0.107 0.491 31 Y N -0.556 119.580 120.300 -0.273 0.000 2.395 31 Y HA -0.210 4.247 4.550 -0.155 0.000 0.293 31 Y C -0.905 174.904 175.900 -0.151 0.000 1.123 31 Y CA 0.996 58.968 58.100 -0.214 0.000 1.227 31 Y CB 0.984 39.274 38.460 -0.284 0.000 1.012 31 Y HN -0.662 7.381 8.280 -0.083 0.187 0.552 32 F N -3.419 116.301 119.950 -0.383 0.000 2.676 32 F HA 0.511 4.779 4.527 -0.432 0.000 0.371 32 F C -3.378 172.275 175.800 -0.245 0.000 1.141 32 F CA -4.712 53.057 58.000 -0.385 0.000 1.133 32 F CB -0.360 38.389 39.000 -0.419 0.000 1.376 32 F HN -0.577 7.321 8.300 -0.436 0.140 0.491 33 P HA 0.188 4.449 4.420 -0.266 0.000 0.285 33 P C -1.507 175.741 177.300 -0.086 0.000 1.259 33 P CA -0.406 62.579 63.100 -0.193 0.000 0.794 33 P CB 0.606 32.217 31.700 -0.147 0.000 0.940 34 A N 3.431 126.215 122.820 -0.060 0.000 2.594 34 A HA 0.295 4.617 4.320 0.003 0.000 0.295 34 A C -2.745 174.852 177.584 0.021 0.000 1.071 34 A CA -1.921 50.120 52.037 0.008 0.000 0.685 34 A CB 1.049 20.098 19.000 0.082 0.000 1.285 34 A HN -0.113 7.978 8.150 -0.099 0.000 0.405 35 P HA 0.087 4.574 4.420 0.111 0.000 0.269 35 P C -0.898 176.430 177.300 0.047 0.000 1.215 35 P CA -0.485 62.640 63.100 0.042 0.000 0.780 35 P CB 0.555 32.230 31.700 -0.041 0.000 0.898 36 F N -0.713 119.239 119.950 0.003 0.000 2.543 36 F HA 0.170 4.703 4.527 0.010 0.000 0.375 36 F C -1.415 174.398 175.800 0.022 0.000 1.075 36 F CA -3.284 54.722 58.000 0.010 0.000 1.225 36 F CB -0.851 38.153 39.000 0.006 0.000 1.099 36 F HN -0.059 8.556 8.300 0.525 0.000 0.561 37 P HA 0.259 4.574 4.420 -0.175 0.000 0.281 37 P C -0.767 176.542 177.300 0.016 0.000 1.264 37 P CA -1.137 61.925 63.100 -0.065 0.000 0.824 37 P CB 2.211 33.914 31.700 0.006 0.000 1.092 38 I N -1.808 118.753 120.570 -0.015 0.000 2.364 38 I HA -0.112 4.124 4.170 0.109 0.000 0.241 38 I C 0.242 176.386 176.117 0.046 0.000 1.082 38 I CA 1.052 62.379 61.300 0.044 0.000 1.401 38 I CB -0.283 37.729 38.000 0.019 0.000 1.126 38 I HN 0.223 8.398 8.210 -0.059 0.000 0.429 39 T N -3.968 110.596 114.554 0.017 0.000 2.906 39 T HA 0.454 4.940 4.350 0.023 -0.123 0.295 39 T C -1.022 173.664 174.700 -0.024 0.000 1.061 39 T CA -1.744 60.363 62.100 0.012 0.000 1.000 39 T CB 2.919 71.801 68.868 0.023 0.000 1.103 39 T HN -0.655 7.586 8.240 0.002 0.000 0.486 40 V N 0.892 120.769 119.914 -0.061 0.000 2.823 40 V HA 0.197 4.251 4.120 -0.111 0.000 0.312 40 V C -2.266 173.756 176.094 -0.120 0.000 1.072 40 V CA -1.770 60.437 62.300 -0.155 0.000 0.937 40 V CB 3.941 35.533 31.823 -0.385 0.000 1.013 40 V HN 1.027 9.082 8.190 -0.038 0.112 0.430 41 D N 4.046 124.381 120.400 -0.108 0.000 2.192 41 D HA 0.602 5.440 4.640 0.036 -0.176 0.246 41 D C -1.328 174.966 176.300 -0.010 0.000 1.042 41 D CA -0.474 53.515 54.000 -0.019 0.000 0.847 41 D CB 3.237 44.038 40.800 0.001 0.000 1.186 41 D HN -0.276 8.023 8.370 -0.120 0.000 0.461 42 L N 1.907 123.206 121.223 0.127 0.000 2.287 42 L HA 0.618 5.236 4.340 0.159 -0.184 0.287 42 L C -1.041 176.004 176.870 0.291 0.000 1.022 42 L CA -1.141 53.826 54.840 0.213 0.000 0.814 42 L CB 1.341 43.565 42.059 0.274 0.000 1.217 42 L HN 0.852 9.092 8.230 0.203 0.112 0.420 43 L N 3.482 124.806 121.223 0.169 0.000 2.309 43 L HA 0.484 4.943 4.340 0.198 0.000 0.282 43 L C -1.369 175.689 176.870 0.313 0.000 1.036 43 L CA -1.862 53.087 54.840 0.181 0.000 0.806 43 L CB 0.654 42.725 42.059 0.020 0.000 1.220 43 L HN 1.097 9.262 8.230 0.072 0.108 0.429 44 D N 1.772 122.359 120.400 0.311 0.000 2.256 44 D HA 0.533 5.530 4.640 0.318 -0.166 0.246 44 D C 1.733 178.101 176.300 0.114 0.000 1.042 44 D CA -2.313 51.836 54.000 0.248 0.000 0.841 44 D CB 3.754 44.721 40.800 0.279 0.000 1.223 44 D HN 0.382 8.900 8.370 0.247 0.000 0.470 45 Y N 3.333 123.714 120.300 0.135 0.000 2.384 45 Y HA -0.192 4.419 4.550 0.102 0.000 0.289 45 Y C 0.615 176.552 175.900 0.061 0.000 1.152 45 Y CA 1.455 59.607 58.100 0.087 0.000 1.258 45 Y CB -0.453 38.034 38.460 0.045 0.000 0.979 45 Y HN 0.152 8.604 8.280 0.287 0.000 0.549 46 S N -0.605 114.897 115.700 -0.330 0.000 2.528 46 S HA 0.023 4.456 4.470 -0.062 0.000 0.219 46 S C 0.781 175.327 174.600 -0.089 0.000 0.985 46 S CA 0.100 58.185 58.200 -0.192 0.000 0.914 46 S CB 0.929 63.948 63.200 -0.301 0.000 0.776 46 S HN -0.158 8.089 8.310 -0.606 -0.300 0.526 47 G N 0.059 108.819 108.800 -0.067 0.000 2.318 47 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.172 47 G HA3 -0.222 3.705 3.960 -0.055 0.000 0.172 47 G C -0.918 173.926 174.900 -0.094 0.000 1.002 47 G CA -0.323 44.748 45.100 -0.048 0.000 0.697 47 G HN -0.137 7.954 8.290 -0.064 0.160 0.483 48 R N 0.970 121.384 120.500 -0.143 0.000 2.528 48 R HA 0.241 4.383 4.340 -0.329 0.000 0.271 48 R C -1.649 174.504 176.300 -0.245 0.000 1.056 48 R CA -0.404 55.499 56.100 -0.328 0.000 1.117 48 R CB 1.441 31.370 30.300 -0.618 0.000 1.085 48 R HN -0.488 7.712 8.270 -0.116 0.000 0.530 49 S N -1.117 114.340 115.700 -0.405 0.000 2.548 49 S HA 0.809 5.590 4.470 0.190 -0.197 0.276 49 S C -0.942 173.540 174.600 -0.196 0.000 1.129 49 S CA -1.119 57.019 58.200 -0.102 0.000 0.931 49 S CB 2.903 66.081 63.200 -0.037 0.000 1.068 49 S HN 0.030 7.992 8.310 -0.581 0.000 0.480 50 W N 2.818 124.185 121.300 0.111 0.000 2.475 50 W HA 0.211 4.915 4.660 0.073 0.000 0.317 50 W C -0.929 175.639 176.519 0.083 0.000 1.046 50 W CA -1.425 55.992 57.345 0.119 0.000 1.215 50 W CB 2.779 32.384 29.460 0.243 0.000 1.335 50 W HN 0.799 9.376 8.180 0.661 0.000 0.471 51 T N 7.433 122.120 114.554 0.222 0.000 2.723 51 T HA 0.436 5.007 4.350 0.109 -0.156 0.297 51 T C -0.382 174.417 174.700 0.165 0.000 0.925 51 T CA 0.486 62.669 62.100 0.138 0.000 1.030 51 T CB 0.139 69.050 68.868 0.071 0.000 0.905 51 T HN 0.540 8.877 8.240 0.162 0.000 0.502 52 V N 1.816 121.811 119.914 0.135 0.000 2.881 52 V HA 0.465 4.693 4.120 0.179 0.000 0.316 52 V C -2.130 174.013 176.094 0.081 0.000 1.070 52 V CA -3.244 59.143 62.300 0.144 0.000 0.976 52 V CB 2.478 34.411 31.823 0.184 0.000 1.038 52 V HN 1.061 9.197 8.190 0.085 0.105 0.446 53 R N 3.709 124.269 120.500 0.100 0.000 2.255 53 R HA 0.336 4.842 4.340 0.063 -0.129 0.326 53 R C -1.910 174.439 176.300 0.081 0.000 0.986 53 R CA -1.131 55.018 56.100 0.082 0.000 0.847 53 R CB 1.701 32.056 30.300 0.091 0.000 1.111 53 R HN 0.435 8.786 8.270 0.135 0.000 0.452 54 M N 6.924 126.561 119.600 0.062 0.000 2.393 54 M HA 0.588 5.278 4.480 0.083 -0.160 0.316 54 M C -1.737 174.627 176.300 0.106 0.000 1.087 54 M CA -2.082 53.258 55.300 0.066 0.000 0.937 54 M CB 3.251 35.852 32.600 0.001 0.000 1.668 54 M HN -0.235 8.087 8.290 0.054 0.000 0.438 55 K N 3.343 123.817 120.400 0.123 0.000 2.422 55 K HA 0.410 4.834 4.320 0.174 0.000 0.251 55 K C -1.483 175.174 176.600 0.094 0.000 0.933 55 K CA -1.736 54.632 56.287 0.136 0.000 0.798 55 K CB 4.119 36.695 32.500 0.126 0.000 1.238 55 K HN 0.600 8.926 8.250 0.127 0.000 0.428 56 K N 3.924 124.376 120.400 0.087 0.000 2.334 56 K HA 0.341 4.766 4.320 -0.044 -0.132 0.265 56 K C -0.488 176.113 176.600 0.003 0.000 1.039 56 K CA -0.542 55.751 56.287 0.009 0.000 0.920 56 K CB 1.173 33.667 32.500 -0.010 0.000 1.160 56 K HN 0.506 8.847 8.250 0.152 0.000 0.451 57 R N 8.294 128.789 120.500 -0.008 0.000 2.278 57 R HA 0.143 4.469 4.340 -0.024 0.000 0.322 57 R C -0.044 176.242 176.300 -0.023 0.000 1.058 57 R CA -1.210 54.890 56.100 0.000 0.000 0.991 57 R CB 0.457 30.800 30.300 0.071 0.000 1.140 57 R HN 0.669 8.920 8.270 -0.032 0.000 0.518 58 G N 8.875 117.650 108.800 -0.041 0.000 2.557 58 G HA2 -0.471 3.462 3.960 -0.046 0.000 0.292 58 G HA3 -0.471 3.468 3.960 -0.035 0.000 0.292 58 G C -0.019 174.839 174.900 -0.070 0.000 1.162 58 G CA 1.645 46.717 45.100 -0.046 0.000 0.964 58 G HN 0.424 8.687 8.290 -0.046 0.000 0.541 59 E N 4.054 124.208 120.200 -0.077 0.000 2.340 59 E HA -0.029 4.254 4.350 -0.112 0.000 0.194 59 E C -0.468 176.035 176.600 -0.162 0.000 0.996 59 E CA 1.055 57.390 56.400 -0.108 0.000 0.869 59 E CB 0.275 29.922 29.700 -0.088 0.000 0.835 59 E HN 0.185 8.511 8.360 -0.057 0.000 0.493 60 K N -3.284 117.016 120.400 -0.167 0.000 2.258 60 K HA 0.312 4.446 4.320 -0.310 0.000 0.236 60 K C -1.993 174.401 176.600 -0.343 0.000 1.008 60 K CA -1.034 55.081 56.287 -0.286 0.000 0.869 60 K CB 2.396 34.723 32.500 -0.288 0.000 1.171 60 K HN -0.500 7.636 8.250 -0.113 0.046 0.447 61 V N -4.767 114.823 119.914 -0.540 0.000 2.876 61 V HA 0.989 5.147 4.120 -0.228 -0.175 0.312 61 V C -2.085 173.612 176.094 -0.663 0.000 1.085 61 V CA -2.401 59.653 62.300 -0.411 0.000 0.945 61 V CB 2.962 34.636 31.823 -0.249 0.000 1.017 61 V HN 0.201 7.995 8.190 -0.660 0.000 0.428 62 F N 0.985 120.926 119.950 -0.015 0.000 2.581 62 F HA 0.487 5.129 4.527 -0.042 -0.140 0.311 62 F C -1.320 174.469 175.800 -0.019 0.000 1.113 62 F CA -1.565 56.421 58.000 -0.023 0.000 0.935 62 F CB 4.259 43.253 39.000 -0.010 0.000 1.232 62 F HN 0.436 8.768 8.300 0.053 0.000 0.445 63 L N 3.606 124.898 121.223 0.115 0.000 2.270 63 L HA 0.451 4.955 4.340 0.078 -0.117 0.286 63 L C 0.421 177.354 176.870 0.105 0.000 1.059 63 L CA -0.164 54.703 54.840 0.046 0.000 0.839 63 L CB -1.157 40.845 42.059 -0.096 0.000 1.221 63 L HN 0.310 8.582 8.230 0.070 0.000 0.431 64 T N 3.439 118.084 114.554 0.151 0.000 3.397 64 T HA 0.125 4.672 4.350 0.166 -0.097 0.197 64 T C 0.182 175.004 174.700 0.203 0.000 0.837 64 T CA -0.071 62.125 62.100 0.160 0.000 2.001 64 T CB 0.392 69.323 68.868 0.105 0.000 1.845 64 T HN 0.602 8.925 8.240 0.138 0.000 0.444 65 V N 2.484 122.488 119.914 0.150 0.000 2.572 65 V HA -0.234 3.976 4.120 0.150 0.000 0.291 65 V C 0.442 176.634 176.094 0.163 0.000 1.039 65 V CA 0.863 63.247 62.300 0.141 0.000 1.055 65 V CB 0.224 32.104 31.823 0.095 0.000 0.969 65 V HN -0.055 8.207 8.190 0.121 0.000 0.482 66 G N 7.423 116.324 108.800 0.169 0.000 2.376 66 G HA2 -0.311 3.748 3.960 0.165 0.000 0.208 66 G HA3 -0.311 3.763 3.960 0.190 0.000 0.208 66 G C 1.068 176.110 174.900 0.236 0.000 1.032 66 G CA 0.736 45.949 45.100 0.189 0.000 0.641 66 G HN 0.163 8.542 8.290 0.147 0.000 0.503 67 W N 4.221 125.564 121.300 0.072 0.000 2.392 67 W HA -0.356 4.315 4.660 0.019 0.000 0.279 67 W C -0.141 176.407 176.519 0.049 0.000 1.225 67 W CA 2.962 60.331 57.345 0.039 0.000 1.233 67 W CB 0.398 29.875 29.460 0.028 0.000 1.122 67 W HN -0.435 7.888 8.180 0.380 0.084 0.561 68 E N -1.909 118.275 120.200 -0.027 0.000 2.204 68 E HA -0.402 3.775 4.350 -0.289 0.000 0.194 68 E C 1.757 178.260 176.600 -0.161 0.000 0.989 68 E CA 2.443 58.761 56.400 -0.136 0.000 0.824 68 E CB -1.014 28.687 29.700 0.001 0.000 0.756 68 E HN 0.153 8.630 8.360 0.149 -0.028 0.477 69 N N -0.128 118.545 118.700 -0.046 0.000 2.244 69 N HA -0.205 4.557 4.740 0.037 0.000 0.183 69 N C 1.746 177.175 175.510 -0.136 0.000 1.016 69 N CA 2.471 55.552 53.050 0.053 0.000 0.866 69 N CB -0.353 38.305 38.487 0.284 0.000 0.980 69 N HN -0.226 8.015 8.380 0.029 0.157 0.430 70 F N 2.406 121.935 119.950 -0.702 0.000 2.098 70 F HA -0.182 3.045 4.527 -2.167 0.000 0.294 70 F C 1.120 176.291 175.800 -1.049 0.000 1.107 70 F CA 3.366 60.530 58.000 -1.393 0.000 1.234 70 F CB 0.426 38.574 39.000 -1.420 0.000 1.002 70 F HN -0.811 7.166 8.300 -0.295 0.146 0.472 71 V N 0.666 120.113 119.914 -0.778 0.000 2.287 71 V HA -0.560 3.214 4.120 -0.575 0.000 0.248 71 V C 1.440 177.300 176.094 -0.391 0.000 1.053 71 V CA 4.134 66.072 62.300 -0.604 0.000 1.027 71 V CB -0.239 31.252 31.823 -0.554 0.000 0.646 71 V HN 0.270 7.907 8.190 -0.922 0.000 0.447 72 K N -2.009 118.210 120.400 -0.303 0.000 2.062 72 K HA -0.173 4.051 4.320 -0.160 0.000 0.205 72 K C 2.108 178.609 176.600 -0.166 0.000 1.051 72 K CA 2.195 58.374 56.287 -0.181 0.000 0.941 72 K CB -0.647 31.789 32.500 -0.107 0.000 0.719 72 K HN -0.276 7.779 8.250 -0.325 0.000 0.440 73 D N -1.909 118.390 120.400 -0.168 0.000 2.137 73 D HA -0.108 4.511 4.640 -0.035 0.000 0.202 73 D C 1.517 177.729 176.300 -0.146 0.000 0.970 73 D CA 1.917 55.883 54.000 -0.056 0.000 0.837 73 D CB 0.483 41.405 40.800 0.203 0.000 0.981 73 D HN -0.293 7.834 8.370 -0.215 0.114 0.475 74 N N -2.235 116.217 118.700 -0.414 0.000 2.446 74 N HA -0.151 4.419 4.740 -0.284 0.000 0.179 74 N C -0.889 174.419 175.510 -0.337 0.000 1.054 74 N CA 0.399 53.157 53.050 -0.488 0.000 0.905 74 N CB 0.765 38.584 38.487 -1.114 0.000 0.973 74 N HN -0.323 7.572 8.380 -0.628 0.108 0.448 75 N N -0.627 117.891 118.700 -0.303 0.000 2.422 75 N HA -0.410 4.381 4.740 -0.191 -0.167 0.289 75 N C -1.955 173.452 175.510 -0.173 0.000 1.385 75 N CA 0.925 53.858 53.050 -0.196 0.000 0.639 75 N CB -1.330 37.084 38.487 -0.122 0.000 0.914 75 N HN -0.567 7.464 8.380 -0.348 0.141 0.516 76 L N -1.709 119.408 121.223 -0.176 0.000 2.354 76 L HA 0.484 4.780 4.340 -0.073 0.000 0.264 76 L C -2.270 174.566 176.870 -0.056 0.000 1.008 76 L CA -1.912 52.865 54.840 -0.104 0.000 0.819 76 L CB 2.688 44.685 42.059 -0.105 0.000 1.339 76 L HN -0.430 7.672 8.230 -0.213 0.000 0.420 77 E N -2.580 117.611 120.200 -0.015 0.000 2.456 77 E HA 0.138 4.501 4.350 0.023 0.000 0.276 77 E C -1.775 174.839 176.600 0.023 0.000 0.981 77 E CA -2.730 53.672 56.400 0.005 0.000 0.814 77 E CB 2.914 32.599 29.700 -0.024 0.000 1.382 77 E HN -0.269 8.084 8.360 -0.011 0.000 0.459 78 D N 0.798 121.215 120.400 0.027 0.000 2.520 78 D HA -0.179 4.856 4.640 0.047 -0.366 0.243 78 D C 0.987 177.240 176.300 -0.077 0.000 1.160 78 D CA 2.274 56.278 54.000 0.007 0.000 0.877 78 D CB -0.352 40.455 40.800 0.012 0.000 1.150 78 D HN 0.196 8.585 8.370 0.030 0.000 0.494 79 G N 6.151 114.855 108.800 -0.160 0.000 2.428 79 G HA2 -0.309 3.488 3.960 -0.271 0.000 0.199 79 G HA3 -0.309 3.529 3.960 -0.203 0.000 0.199 79 G C -1.017 173.640 174.900 -0.404 0.000 1.005 79 G CA -0.239 44.705 45.100 -0.259 0.000 0.671 79 G HN -0.230 7.961 8.290 -0.165 0.000 0.485 80 K N 1.436 121.698 120.400 -0.229 0.000 2.185 80 K HA 0.328 4.908 4.320 -0.018 -0.271 0.271 80 K C -1.092 175.413 176.600 -0.157 0.000 1.013 80 K CA -0.883 55.344 56.287 -0.099 0.000 0.943 80 K CB 0.759 33.289 32.500 0.050 0.000 0.998 80 K HN -0.186 7.925 8.250 -0.119 0.068 0.468 81 Y N -1.192 119.311 120.300 0.340 0.000 2.462 81 Y HA 0.464 5.396 4.550 0.389 -0.149 0.346 81 Y C -0.907 175.241 175.900 0.413 0.000 0.976 81 Y CA -1.286 57.041 58.100 0.378 0.000 1.044 81 Y CB 3.253 41.869 38.460 0.261 0.000 1.230 81 Y HN -0.372 8.154 8.280 0.410 0.000 0.455 82 L N 0.063 121.593 121.223 0.512 0.000 2.342 82 L HA 0.904 5.507 4.340 0.082 -0.214 0.271 82 L C -0.717 176.173 176.870 0.033 0.000 1.008 82 L CA -2.018 52.920 54.840 0.164 0.000 0.818 82 L CB 3.442 45.486 42.059 -0.024 0.000 1.296 82 L HN 0.502 9.097 8.230 0.608 0.000 0.427 83 Q N -0.615 119.080 119.800 -0.174 0.000 2.333 83 Q HA 0.566 5.080 4.340 0.036 -0.153 0.265 83 Q C -0.659 175.171 176.000 -0.283 0.000 0.989 83 Q CA -1.935 53.806 55.803 -0.104 0.000 0.842 83 Q CB 1.942 30.652 28.738 -0.047 0.000 1.262 83 Q HN 0.498 8.624 8.270 -0.240 0.000 0.451 84 F N 4.674 124.643 119.950 0.032 0.000 2.402 84 F HA 0.555 5.221 4.527 -0.114 -0.208 0.355 84 F C -0.729 174.919 175.800 -0.252 0.000 1.123 84 F CA -1.189 56.712 58.000 -0.164 0.000 1.021 84 F CB 1.845 40.672 39.000 -0.289 0.000 1.160 84 F HN 1.236 9.590 8.300 0.275 0.112 0.451 85 I N 3.264 123.805 120.570 -0.049 0.000 2.321 85 I HA 0.292 4.655 4.170 0.090 -0.139 0.291 85 I C -1.201 174.906 176.117 -0.016 0.000 0.998 85 I CA -1.325 59.989 61.300 0.024 0.000 1.227 85 I CB 0.776 38.804 38.000 0.048 0.000 1.368 85 I HN 0.875 8.994 8.210 0.028 0.108 0.466 86 Y N 7.383 127.762 120.300 0.131 0.000 2.387 86 Y HA 0.547 5.333 4.550 0.096 -0.178 0.336 86 Y C 0.018 175.979 175.900 0.102 0.000 1.067 86 Y CA -1.268 56.861 58.100 0.049 0.000 1.114 86 Y CB 2.411 40.760 38.460 -0.185 0.000 1.208 86 Y HN 0.973 9.450 8.280 0.328 0.000 0.458 87 D N 2.049 122.630 120.400 0.302 0.000 2.237 87 D HA 0.240 5.133 4.640 0.158 -0.158 0.267 87 D C 0.740 177.119 176.300 0.131 0.000 1.226 87 D CA 1.347 55.469 54.000 0.203 0.000 0.947 87 D CB 1.134 42.068 40.800 0.224 0.000 0.941 87 D HN -0.231 8.352 8.370 0.355 0.000 0.333 88 R N -2.971 117.598 120.500 0.116 0.000 2.508 88 R HA 0.186 4.539 4.340 0.022 0.000 0.420 88 R C -1.815 174.529 176.300 0.073 0.000 0.866 88 R CA -0.321 55.816 56.100 0.060 0.000 1.103 88 R CB 0.833 31.162 30.300 0.047 0.000 1.657 88 R HN 0.153 8.512 8.270 0.148 0.000 0.562 89 D N -1.782 118.693 120.400 0.125 0.000 3.225 89 D HA 0.225 4.931 4.640 0.110 0.000 0.294 89 D C -0.774 175.667 176.300 0.235 0.000 1.306 89 D CA -0.745 53.340 54.000 0.142 0.000 1.019 89 D CB 1.892 42.768 40.800 0.127 0.000 1.344 89 D HN -0.355 8.111 8.370 0.160 0.000 0.615 90 R N -1.530 119.108 120.500 0.229 0.000 2.568 90 R HA 0.188 4.825 4.340 0.495 0.000 0.288 90 R C -1.219 175.257 176.300 0.293 0.000 1.077 90 R CA -0.598 55.677 56.100 0.291 0.000 1.102 90 R CB -0.162 30.208 30.300 0.116 0.000 1.278 90 R HN 0.234 8.599 8.270 0.159 0.000 0.560 91 T N -2.912 111.847 114.554 0.342 0.000 2.743 91 T HA 0.286 4.680 4.350 0.074 0.000 0.292 91 T C -1.369 173.520 174.700 0.314 0.000 0.972 91 T CA -1.408 60.805 62.100 0.189 0.000 0.967 91 T CB 1.017 69.941 68.868 0.093 0.000 0.926 91 T HN -0.638 7.691 8.240 0.327 0.107 0.459 92 F N 5.243 125.058 119.950 -0.226 0.000 2.449 92 F HA 0.546 5.109 4.527 -0.157 -0.130 0.342 92 F C -1.394 174.251 175.800 -0.259 0.000 1.127 92 F CA -3.720 54.180 58.000 -0.167 0.000 0.975 92 F CB 1.975 40.975 39.000 -0.000 0.000 1.146 92 F HN 0.147 8.543 8.300 0.159 0.000 0.444 93 Y N 2.295 122.677 120.300 0.137 0.000 2.331 93 Y HA 0.214 5.012 4.550 0.184 -0.138 0.338 93 Y C -0.698 175.236 175.900 0.057 0.000 0.976 93 Y CA -1.294 56.879 58.100 0.123 0.000 1.137 93 Y CB 0.696 39.204 38.460 0.080 0.000 1.172 93 Y HN 0.740 9.189 8.280 0.281 0.000 0.478 94 V N 4.873 124.906 119.914 0.198 0.000 2.459 94 V HA 0.860 5.116 4.120 -0.237 -0.278 0.295 94 V C -0.886 175.294 176.094 0.144 0.000 1.029 94 V CA -1.316 60.987 62.300 0.006 0.000 0.874 94 V CB 1.921 33.737 31.823 -0.012 0.000 0.985 94 V HN 1.020 9.373 8.190 0.271 0.000 0.438 95 I N 6.744 127.295 120.570 -0.032 0.000 2.433 95 I HA 0.236 4.553 4.170 0.246 0.000 0.292 95 I C -1.286 174.730 176.117 -0.169 0.000 1.001 95 I CA -1.612 59.638 61.300 -0.082 0.000 1.119 95 I CB 3.042 40.812 38.000 -0.383 0.000 1.289 95 I HN 0.504 8.603 8.210 -0.186 0.000 0.438 96 I N 6.149 126.714 120.570 -0.007 0.000 2.354 96 I HA 0.225 4.523 4.170 0.003 -0.126 0.292 96 I C -0.556 175.479 176.117 -0.137 0.000 0.989 96 I CA -1.016 60.277 61.300 -0.012 0.000 1.188 96 I CB 1.130 39.185 38.000 0.092 0.000 1.342 96 I HN 0.210 8.601 8.210 0.303 0.000 0.457 97 Y N 7.076 127.460 120.300 0.140 0.000 2.353 97 Y HA 0.208 4.821 4.550 0.105 0.000 0.340 97 Y C 0.527 176.517 175.900 0.149 0.000 0.972 97 Y CA -0.694 57.494 58.100 0.147 0.000 1.157 97 Y CB 0.657 39.248 38.460 0.217 0.000 1.157 97 Y HN 0.675 9.079 8.280 0.208 0.000 0.495 98 G N 3.914 112.868 108.800 0.256 0.000 2.699 98 G HA2 -0.214 3.833 3.960 0.145 0.000 0.214 98 G HA3 -0.214 3.840 3.960 0.155 0.000 0.214 98 G C -1.167 173.895 174.900 0.269 0.000 1.350 98 G CA 1.464 46.680 45.100 0.194 0.000 0.873 98 G HN 0.562 8.991 8.290 0.231 0.000 0.570 99 H N -4.426 114.716 119.070 0.120 0.000 1.798 99 H HA -0.085 4.554 4.556 0.139 0.000 0.115 99 H C -1.636 173.739 175.328 0.079 0.000 0.982 99 H CA 0.858 56.968 56.048 0.104 0.000 0.416 99 H CB 1.028 30.829 29.762 0.065 0.000 0.316 99 H HN -0.247 8.158 8.280 0.208 0.000 0.209 100 N N -1.671 117.116 118.700 0.145 0.000 2.351 100 N HA -0.084 4.677 4.740 0.034 0.000 0.327 100 N C -1.806 173.758 175.510 0.089 0.000 0.832 100 N CA 0.556 53.651 53.050 0.077 0.000 0.596 100 N CB 0.840 39.376 38.487 0.081 0.000 2.321 100 N HN -0.017 8.483 8.380 0.199 0.000 1.009 101 M N -0.181 119.488 119.600 0.115 0.000 2.593 101 M HA 0.398 4.915 4.480 0.062 0.000 0.290 101 M C -1.105 175.241 176.300 0.076 0.000 1.244 101 M CA -1.112 54.235 55.300 0.078 0.000 0.857 101 M CB 0.874 33.510 32.600 0.060 0.000 1.738 101 M HN -0.190 8.199 8.290 0.166 0.000 0.461 102 C N 0.000 119.328 119.300 0.047 0.000 2.653 102 C HA 0.000 4.487 4.460 0.045 0.000 0.325 102 C CA 0.000 59.035 59.018 0.028 0.000 1.963 102 C CB 0.000 27.745 27.740 0.009 0.000 2.134 102 C HN 0.000 8.253 8.230 0.038 0.000 0.568