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 2ytv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRR ATVECVKDQF GFINYEVGDS KKLFFHVKEV QDGIELQAGD DATA SEQUENCE EVEFSVILNQ RTGKCSACNV WRVSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N 3.420 119.125 115.700 0.007 0.000 2.461 2 S HA 0.422 4.898 4.470 0.010 0.000 0.322 2 S C -1.197 173.409 174.600 0.010 0.000 1.063 2 S CA -0.035 58.170 58.200 0.009 0.000 1.120 2 S CB 0.225 63.429 63.200 0.008 0.000 0.968 2 S HN 0.002 8.316 8.310 0.006 0.000 0.467 3 S N 5.115 120.822 115.700 0.012 0.000 2.566 3 S HA 0.074 4.551 4.470 0.012 0.000 0.273 3 S C 0.030 174.641 174.600 0.018 0.000 1.157 3 S CA -0.334 57.874 58.200 0.014 0.000 0.938 3 S CB 1.341 64.549 63.200 0.013 0.000 1.087 3 S HN 0.464 8.782 8.310 0.013 0.000 0.474 4 G N 2.151 110.962 108.800 0.018 0.000 2.360 4 G HA2 0.162 4.137 3.960 0.026 0.000 0.279 4 G HA3 0.162 4.134 3.960 0.020 0.000 0.279 4 G C -0.388 174.528 174.900 0.026 0.000 1.189 4 G CA -0.416 44.698 45.100 0.022 0.000 0.941 4 G HN 0.220 8.519 8.290 0.015 0.000 0.445 5 S N 4.146 119.867 115.700 0.037 0.000 2.543 5 S HA 0.096 4.587 4.470 0.035 0.000 0.299 5 S C -0.253 174.379 174.600 0.053 0.000 1.125 5 S CA -0.734 57.492 58.200 0.045 0.000 1.098 5 S CB 0.266 63.501 63.200 0.058 0.000 1.063 5 S HN 0.165 8.499 8.310 0.040 0.000 0.493 6 S N 5.380 121.102 115.700 0.036 0.000 2.532 6 S HA 0.138 4.637 4.470 0.048 0.000 0.301 6 S C -0.517 174.092 174.600 0.014 0.000 1.083 6 S CA 0.003 58.222 58.200 0.032 0.000 1.025 6 S CB 0.928 64.142 63.200 0.023 0.000 1.056 6 S HN -0.034 8.292 8.310 0.027 0.000 0.494 7 G N 3.729 112.532 108.800 0.005 0.000 2.359 7 G HA2 -0.102 3.839 3.960 -0.033 0.000 0.314 7 G HA3 -0.102 3.841 3.960 -0.028 0.000 0.314 7 G C -2.483 172.382 174.900 -0.059 0.000 1.364 7 G CA -0.407 44.677 45.100 -0.027 0.000 0.978 7 G HN 0.228 8.530 8.290 0.019 0.000 0.615 8 L N 0.917 122.079 121.223 -0.102 0.000 2.439 8 L HA 0.264 4.661 4.340 -0.184 -0.167 0.269 8 L C 0.219 176.935 176.870 -0.258 0.000 1.179 8 L CA 0.300 55.033 54.840 -0.180 0.000 0.828 8 L CB 0.633 42.588 42.059 -0.174 0.000 1.106 8 L HN 0.233 8.409 8.230 -0.090 0.000 0.467 9 R N 1.909 122.117 120.500 -0.487 0.000 2.950 9 R HA 0.366 4.489 4.340 -0.362 0.000 0.253 9 R C -2.208 173.671 176.300 -0.702 0.000 1.168 9 R CA -2.001 53.735 56.100 -0.607 0.000 1.014 9 R CB 3.872 33.648 30.300 -0.873 0.000 1.228 9 R HN 0.405 8.310 8.270 -0.609 0.000 0.487 10 R N -1.750 118.411 120.500 -0.565 0.000 2.510 10 R HA 0.320 4.538 4.340 -0.448 -0.147 0.294 10 R C -1.418 174.726 176.300 -0.261 0.000 1.056 10 R CA -0.650 55.218 56.100 -0.386 0.000 0.918 10 R CB 2.226 32.405 30.300 -0.201 0.000 1.187 10 R HN 0.208 8.188 8.270 -0.482 0.000 0.437 11 A N 5.189 127.900 122.820 -0.182 0.000 2.606 11 A HA 0.447 4.794 4.320 0.045 0.000 0.293 11 A C -2.313 175.309 177.584 0.064 0.000 1.082 11 A CA -0.850 51.200 52.037 0.021 0.000 0.685 11 A CB 3.428 22.522 19.000 0.157 0.000 1.284 11 A HN -0.003 8.015 8.150 -0.220 0.000 0.408 12 T N -1.118 113.489 114.554 0.089 0.000 2.928 12 T HA 0.315 4.870 4.350 0.052 -0.173 0.284 12 T C -0.348 174.414 174.700 0.104 0.000 1.008 12 T CA -1.774 60.371 62.100 0.076 0.000 1.057 12 T CB 1.171 70.077 68.868 0.063 0.000 1.018 12 T HN 0.195 8.499 8.240 0.106 0.000 0.493 13 V N 1.688 121.655 119.914 0.088 0.000 2.686 13 V HA -0.065 4.146 4.120 0.151 0.000 0.295 13 V C 0.025 176.198 176.094 0.132 0.000 1.057 13 V CA -0.650 61.725 62.300 0.124 0.000 1.012 13 V CB 0.555 32.452 31.823 0.122 0.000 1.006 13 V HN -0.116 8.113 8.190 0.065 0.000 0.477 14 E N 6.601 126.902 120.200 0.168 0.000 2.022 14 E HA 0.028 4.443 4.350 0.108 0.000 0.190 14 E C -0.081 176.589 176.600 0.117 0.000 0.973 14 E CA 2.544 59.025 56.400 0.136 0.000 0.816 14 E CB 1.067 30.856 29.700 0.148 0.000 0.781 14 E HN -0.037 8.455 8.360 0.219 0.000 0.456 15 C N -2.340 117.047 119.300 0.145 0.000 2.701 15 C HA 0.174 4.684 4.460 0.084 0.000 0.336 15 C C -2.132 172.932 174.990 0.122 0.000 1.123 15 C CA -0.375 58.707 59.018 0.106 0.000 1.326 15 C CB 3.131 30.914 27.740 0.072 0.000 1.833 15 C HN 0.061 8.410 8.230 0.199 0.000 0.473 16 V N 5.647 125.610 119.914 0.081 0.000 2.325 16 V HA 0.176 4.322 4.120 0.043 0.000 0.280 16 V C -0.435 175.648 176.094 -0.018 0.000 1.016 16 V CA -0.243 62.085 62.300 0.048 0.000 0.818 16 V CB 0.720 32.597 31.823 0.089 0.000 1.019 16 V HN 0.430 8.658 8.190 0.065 0.000 0.434 17 K N 4.963 125.320 120.400 -0.072 0.000 2.412 17 K HA 0.214 4.495 4.320 -0.065 0.000 0.201 17 K C -0.122 176.380 176.600 -0.164 0.000 1.275 17 K CA 0.077 56.308 56.287 -0.094 0.000 0.910 17 K CB 1.217 33.674 32.500 -0.073 0.000 1.346 17 K HN 0.519 8.713 8.250 -0.093 0.000 0.490 18 D N -0.122 120.102 120.400 -0.293 0.000 2.432 18 D HA 0.146 4.620 4.640 -0.276 0.000 0.258 18 D C -0.057 175.983 176.300 -0.434 0.000 1.146 18 D CA -0.518 53.225 54.000 -0.428 0.000 1.015 18 D CB 0.939 41.257 40.800 -0.805 0.000 1.107 18 D HN -0.087 8.098 8.370 -0.309 0.000 0.529 19 Q N -2.253 117.344 119.800 -0.339 0.000 2.197 19 Q HA -0.199 3.979 4.340 -0.270 0.000 0.207 19 Q C -0.273 175.530 176.000 -0.328 0.000 0.984 19 Q CA 1.806 57.452 55.803 -0.262 0.000 0.869 19 Q CB 0.267 28.961 28.738 -0.074 0.000 0.906 19 Q HN 0.341 8.448 8.270 -0.271 0.000 0.426 20 F N -6.048 113.794 119.950 -0.180 0.000 2.469 20 F HA 0.674 4.968 4.527 -0.600 -0.127 0.332 20 F C -0.777 174.840 175.800 -0.305 0.000 1.103 20 F CA -2.822 54.999 58.000 -0.298 0.000 0.979 20 F CB 1.633 40.664 39.000 0.052 0.000 1.137 20 F HN -0.801 6.977 8.300 -0.818 0.031 0.463 21 G N 0.535 108.996 108.800 -0.565 0.000 2.714 21 G HA2 0.562 4.605 3.960 0.139 0.000 0.292 21 G HA3 0.562 4.446 3.960 -0.127 0.000 0.292 21 G C -2.884 172.028 174.900 0.020 0.000 1.308 21 G CA -1.330 43.675 45.100 -0.159 0.000 0.964 21 G HN -0.280 7.280 8.290 -1.216 0.000 0.484 22 F N -2.183 117.965 119.950 0.330 0.000 2.520 22 F HA 0.834 5.831 4.527 0.413 -0.222 0.322 22 F C -0.629 175.364 175.800 0.322 0.000 1.103 22 F CA -1.741 56.470 58.000 0.353 0.000 0.926 22 F CB 3.759 42.908 39.000 0.249 0.000 1.154 22 F HN -0.534 8.135 8.300 0.616 0.000 0.453 23 I N 1.013 121.821 120.570 0.396 0.000 2.437 23 I HA 0.073 4.384 4.170 0.236 0.000 0.298 23 I C -0.410 175.876 176.117 0.282 0.000 0.984 23 I CA -0.854 60.596 61.300 0.251 0.000 1.214 23 I CB 1.713 39.758 38.000 0.074 0.000 1.365 23 I HN -0.178 8.252 8.210 0.366 0.000 0.469 24 N N 5.826 124.675 118.700 0.249 0.000 3.103 24 N HA -0.055 4.812 4.740 0.212 0.000 0.305 24 N C -1.694 174.002 175.510 0.311 0.000 1.232 24 N CA 0.018 53.207 53.050 0.231 0.000 1.190 24 N CB -1.879 36.711 38.487 0.172 0.000 1.461 24 N HN 0.123 8.633 8.380 0.217 0.000 0.538 25 Y N 0.906 121.304 120.300 0.162 0.000 2.361 25 Y HA 0.097 4.734 4.550 0.146 0.000 0.328 25 Y C -2.181 173.806 175.900 0.145 0.000 1.044 25 Y CA -0.683 57.521 58.100 0.173 0.000 1.085 25 Y CB 3.452 42.088 38.460 0.292 0.000 1.194 25 Y HN -0.061 8.357 8.280 0.329 0.060 0.438 26 E N 8.266 128.261 120.200 -0.342 0.000 2.146 26 E HA 0.091 4.591 4.350 -0.075 -0.195 0.282 26 E C -0.975 175.396 176.600 -0.382 0.000 0.989 26 E CA -0.767 55.489 56.400 -0.240 0.000 0.799 26 E CB 0.829 30.439 29.700 -0.149 0.000 1.088 26 E HN 0.210 8.305 8.360 -0.441 0.000 0.397 27 V N 3.533 123.366 119.914 -0.134 0.000 3.484 27 V HA 0.501 4.552 4.120 -0.115 0.000 0.252 27 V C -0.315 175.774 176.094 -0.008 0.000 1.282 27 V CA -0.692 61.579 62.300 -0.048 0.000 1.104 27 V CB 1.344 33.233 31.823 0.111 0.000 0.868 27 V HN 0.323 8.490 8.190 -0.038 0.000 0.457 28 G N 1.005 109.806 108.800 0.001 0.000 3.111 28 G HA2 0.027 3.989 3.960 0.002 0.000 0.158 28 G HA3 0.027 4.001 3.960 0.022 0.000 0.158 28 G C -1.577 173.328 174.900 0.008 0.000 1.161 28 G CA 0.548 45.653 45.100 0.009 0.000 1.025 28 G HN -0.854 7.438 8.290 0.004 0.000 0.619 29 D N 0.006 120.415 120.400 0.016 0.000 2.182 29 D HA -0.105 4.540 4.640 0.008 0.000 0.201 29 D C 0.164 176.477 176.300 0.022 0.000 0.986 29 D CA 1.452 55.460 54.000 0.014 0.000 0.847 29 D CB 0.370 41.178 40.800 0.013 0.000 0.942 29 D HN 0.029 8.410 8.370 0.019 0.000 0.467 30 S N -0.939 114.783 115.700 0.038 0.000 2.586 30 S HA 0.076 4.578 4.470 0.054 0.000 0.274 30 S C 0.457 175.091 174.600 0.057 0.000 1.281 30 S CA -0.480 57.756 58.200 0.061 0.000 1.035 30 S CB 1.246 64.506 63.200 0.100 0.000 0.962 30 S HN -0.399 7.913 8.310 0.040 0.021 0.512 31 K N 1.863 122.304 120.400 0.067 0.000 2.137 31 K HA -0.084 4.249 4.320 0.022 0.000 0.202 31 K C -0.447 176.216 176.600 0.105 0.000 1.052 31 K CA 1.801 58.121 56.287 0.056 0.000 0.961 31 K CB 0.480 33.008 32.500 0.046 0.000 0.741 31 K HN 0.443 8.736 8.250 0.072 0.000 0.452 32 K N -3.081 117.427 120.400 0.180 0.000 2.211 32 K HA 0.299 4.954 4.320 0.247 -0.187 0.237 32 K C -1.010 175.767 176.600 0.296 0.000 1.002 32 K CA -1.262 55.191 56.287 0.276 0.000 0.885 32 K CB 1.914 34.647 32.500 0.388 0.000 1.136 32 K HN -0.761 7.597 8.250 0.181 0.000 0.448 33 L N -1.124 120.269 121.223 0.284 0.000 2.365 33 L HA 0.276 4.725 4.340 0.182 0.000 0.267 33 L C -1.767 175.207 176.870 0.173 0.000 1.033 33 L CA -1.307 53.642 54.840 0.180 0.000 0.802 33 L CB 3.941 46.003 42.059 0.005 0.000 1.267 33 L HN 0.243 8.603 8.230 0.300 0.050 0.457 34 F N 2.409 122.317 119.950 -0.070 0.000 2.477 34 F HA 0.573 4.850 4.527 -0.418 0.000 0.335 34 F C -2.208 173.587 175.800 -0.008 0.000 1.130 34 F CA -2.300 55.579 58.000 -0.201 0.000 0.948 34 F CB 2.821 41.669 39.000 -0.253 0.000 1.154 34 F HN 0.152 8.547 8.300 0.158 0.000 0.439 35 F N 3.647 123.077 119.950 -0.865 0.000 2.613 35 F HA 0.657 4.962 4.527 -0.680 -0.186 0.310 35 F C -2.776 172.657 175.800 -0.611 0.000 1.085 35 F CA -2.810 54.782 58.000 -0.679 0.000 0.945 35 F CB 2.964 41.745 39.000 -0.365 0.000 1.298 35 F HN -0.243 7.665 8.300 -0.654 0.000 0.455 36 H N 1.859 120.588 119.070 -0.570 0.000 2.616 36 H HA 0.338 4.566 4.556 -0.547 0.000 0.353 36 H C 1.337 176.552 175.328 -0.188 0.000 1.170 36 H CA -1.418 54.371 56.048 -0.431 0.000 1.212 36 H CB 3.925 33.525 29.762 -0.271 0.000 1.653 36 H HN 0.131 8.456 8.280 -0.168 -0.146 0.537 37 V N 2.649 122.139 119.914 -0.708 0.000 2.568 37 V HA -0.363 3.642 4.120 -0.191 0.000 0.253 37 V C 0.429 176.446 176.094 -0.128 0.000 1.072 37 V CA 2.222 64.305 62.300 -0.361 0.000 1.084 37 V CB -0.902 30.671 31.823 -0.417 0.000 0.676 37 V HN 0.094 7.440 8.190 -1.407 0.000 0.469 38 K N -3.703 116.685 120.400 -0.020 0.000 2.209 38 K HA -0.302 4.054 4.320 0.059 0.000 0.204 38 K C 1.103 177.751 176.600 0.080 0.000 1.048 38 K CA 2.075 58.419 56.287 0.095 0.000 0.940 38 K CB -0.411 32.212 32.500 0.205 0.000 0.729 38 K HN -0.745 7.457 8.250 -0.014 0.039 0.451 39 E N -0.764 119.491 120.200 0.091 0.000 2.001 39 E HA -0.229 4.177 4.350 0.095 0.000 0.195 39 E C 0.815 177.482 176.600 0.111 0.000 1.002 39 E CA 1.753 58.217 56.400 0.106 0.000 0.819 39 E CB 0.302 30.083 29.700 0.135 0.000 0.769 39 E HN -0.334 7.932 8.360 0.088 0.147 0.454 40 V N 0.525 120.505 119.914 0.110 0.000 2.814 40 V HA -0.421 3.947 4.120 0.088 -0.194 0.307 40 V C -1.184 174.923 176.094 0.023 0.000 1.089 40 V CA 1.404 63.745 62.300 0.067 0.000 1.212 40 V CB 0.087 31.939 31.823 0.049 0.000 0.912 40 V HN -0.665 7.612 8.190 0.146 0.000 0.497 41 Q N 7.298 127.082 119.800 -0.028 0.000 2.892 41 Q HA 0.246 4.567 4.340 -0.032 0.000 0.307 41 Q C -1.197 174.677 176.000 -0.211 0.000 1.039 41 Q CA -1.694 54.076 55.803 -0.056 0.000 0.792 41 Q CB 3.321 32.095 28.738 0.059 0.000 1.504 41 Q HN -0.338 7.893 8.270 -0.065 0.000 0.487 42 D N -2.650 117.645 120.400 -0.175 0.000 2.945 42 D HA -0.218 4.328 4.640 -0.158 0.000 0.225 42 D C -0.438 175.743 176.300 -0.197 0.000 1.158 42 D CA 0.759 54.616 54.000 -0.240 0.000 0.805 42 D CB -0.869 39.628 40.800 -0.504 0.000 1.098 42 D HN 0.459 8.777 8.370 -0.086 0.000 0.426 43 G N -1.958 106.762 108.800 -0.132 0.000 2.363 43 G HA2 -0.389 3.524 3.960 -0.079 0.000 0.286 43 G HA3 -0.389 3.518 3.960 -0.089 0.000 0.286 43 G C -1.371 173.458 174.900 -0.119 0.000 0.975 43 G CA 0.634 45.672 45.100 -0.103 0.000 1.309 43 G HN 0.087 8.280 8.290 -0.108 0.032 0.491 44 I N -1.384 119.112 120.570 -0.122 0.000 2.689 44 I HA 0.239 4.345 4.170 -0.106 0.000 0.299 44 I C -1.477 174.601 176.117 -0.064 0.000 1.059 44 I CA -2.092 59.140 61.300 -0.114 0.000 1.055 44 I CB 1.364 39.262 38.000 -0.170 0.000 1.243 44 I HN -0.411 7.731 8.210 -0.114 0.000 0.425 45 E N 4.786 124.959 120.200 -0.046 0.000 2.176 45 E HA 0.194 4.539 4.350 -0.008 0.000 0.267 45 E C -1.478 175.123 176.600 0.002 0.000 0.893 45 E CA -1.076 55.314 56.400 -0.017 0.000 0.761 45 E CB 1.770 31.458 29.700 -0.021 0.000 1.133 45 E HN 0.117 8.445 8.360 -0.054 0.000 0.409 46 L N 5.990 127.238 121.223 0.041 0.000 2.272 46 L HA 0.165 4.519 4.340 0.025 0.000 0.289 46 L C -0.403 176.511 176.870 0.074 0.000 1.032 46 L CA -0.785 54.089 54.840 0.057 0.000 0.810 46 L CB 0.624 42.733 42.059 0.082 0.000 1.205 46 L HN 0.337 8.604 8.230 0.063 0.000 0.422 47 Q N 2.475 122.305 119.800 0.050 0.000 2.576 47 Q HA 0.187 4.562 4.340 0.058 0.000 0.249 47 Q C -0.628 175.408 176.000 0.060 0.000 1.041 47 Q CA -2.275 53.558 55.803 0.050 0.000 0.928 47 Q CB 3.712 32.466 28.738 0.027 0.000 1.302 47 Q HN -0.305 8.288 8.270 0.034 -0.302 0.504 48 A N 0.082 122.935 122.820 0.055 0.000 2.491 48 A HA -0.382 4.177 4.320 0.079 -0.192 0.261 48 A C 0.731 178.343 177.584 0.047 0.000 1.101 48 A CA 1.077 53.150 52.037 0.060 0.000 0.772 48 A CB -0.829 18.202 19.000 0.051 0.000 1.043 48 A HN 0.280 8.457 8.150 0.045 0.000 0.501 49 G N 4.784 113.616 108.800 0.053 0.000 2.131 49 G HA2 -0.411 3.577 3.960 0.046 0.000 0.223 49 G HA3 -0.411 3.570 3.960 0.035 0.000 0.223 49 G C -1.263 173.656 174.900 0.033 0.000 0.990 49 G CA -0.330 44.794 45.100 0.041 0.000 0.671 49 G HN 0.664 8.881 8.290 0.066 0.113 0.521 50 D N 1.409 121.829 120.400 0.034 0.000 2.359 50 D HA 0.138 4.787 4.640 0.015 0.000 0.230 50 D C -1.012 175.297 176.300 0.016 0.000 1.118 50 D CA -0.681 53.331 54.000 0.020 0.000 0.844 50 D CB 0.534 41.345 40.800 0.018 0.000 1.059 50 D HN -0.559 7.799 8.370 0.045 0.039 0.493 51 E N 5.930 126.135 120.200 0.009 0.000 2.217 51 E HA 0.143 4.720 4.350 0.006 -0.223 0.279 51 E C -0.952 175.641 176.600 -0.012 0.000 1.068 51 E CA 0.098 56.497 56.400 -0.002 0.000 0.882 51 E CB 0.831 30.526 29.700 -0.009 0.000 1.039 51 E HN 0.389 8.754 8.360 0.008 0.000 0.418 52 V N 0.550 120.455 119.914 -0.015 0.000 2.769 52 V HA 0.662 4.958 4.120 0.008 -0.171 0.312 52 V C -2.146 173.908 176.094 -0.067 0.000 1.061 52 V CA -2.754 59.544 62.300 -0.003 0.000 0.931 52 V CB 3.698 35.527 31.823 0.011 0.000 1.010 52 V HN 0.063 8.251 8.190 -0.005 0.000 0.433 53 E N 4.008 124.173 120.200 -0.058 0.000 2.115 53 E HA 0.646 4.948 4.350 -0.433 -0.211 0.282 53 E C -1.188 175.340 176.600 -0.120 0.000 0.987 53 E CA -1.975 54.300 56.400 -0.207 0.000 0.797 53 E CB 2.258 31.875 29.700 -0.138 0.000 1.086 53 E HN 0.130 8.509 8.360 0.032 0.000 0.397 54 F N 2.285 122.159 119.950 -0.128 0.000 2.611 54 F HA 0.703 5.183 4.527 -0.078 0.000 0.324 54 F C -1.833 173.898 175.800 -0.116 0.000 1.061 54 F CA -3.310 54.622 58.000 -0.113 0.000 0.954 54 F CB 2.829 41.748 39.000 -0.135 0.000 1.301 54 F HN -0.188 7.425 8.300 -1.144 0.000 0.482 55 S N -1.095 114.729 115.700 0.207 0.000 2.437 55 S HA 0.286 4.777 4.470 0.035 0.000 0.305 55 S C 0.103 174.823 174.600 0.200 0.000 1.109 55 S CA -1.187 57.082 58.200 0.115 0.000 1.099 55 S CB 1.434 64.653 63.200 0.032 0.000 1.004 55 S HN -0.187 8.254 8.310 0.218 0.000 0.475 56 V N 5.733 125.758 119.914 0.184 0.000 2.415 56 V HA -0.107 4.141 4.120 0.213 0.000 0.267 56 V C -0.592 175.568 176.094 0.110 0.000 1.042 56 V CA 0.845 63.257 62.300 0.186 0.000 1.000 56 V CB -0.697 31.253 31.823 0.211 0.000 1.015 56 V HN -0.254 8.012 8.190 0.126 0.000 0.478 57 I N 8.883 129.507 120.570 0.091 0.000 2.406 57 I HA 0.186 4.389 4.170 0.056 0.000 0.290 57 I C -1.524 174.628 176.117 0.059 0.000 0.999 57 I CA -2.646 58.691 61.300 0.062 0.000 1.124 57 I CB 0.655 38.684 38.000 0.049 0.000 1.289 57 I HN -0.297 7.970 8.210 0.095 0.000 0.441 58 L N 7.471 128.725 121.223 0.050 0.000 2.289 58 L HA 0.291 4.788 4.340 0.051 -0.127 0.285 58 L C -1.195 175.696 176.870 0.035 0.000 1.049 58 L CA -0.887 53.980 54.840 0.045 0.000 0.804 58 L CB 1.494 43.578 42.059 0.042 0.000 1.195 58 L HN 0.226 8.484 8.230 0.046 0.000 0.428 59 N N 5.045 123.765 118.700 0.033 0.000 2.434 59 N HA 0.164 4.919 4.740 0.024 0.000 0.272 59 N C -0.276 175.246 175.510 0.021 0.000 1.040 59 N CA -0.215 52.850 53.050 0.026 0.000 0.956 59 N CB 1.700 40.203 38.487 0.026 0.000 1.108 59 N HN 0.090 8.492 8.380 0.037 0.000 0.481 60 Q N 5.083 124.893 119.800 0.017 0.000 2.302 60 Q HA -0.071 4.278 4.340 0.014 0.000 0.202 60 Q C 1.359 177.366 176.000 0.011 0.000 0.936 60 Q CA 2.091 57.902 55.803 0.013 0.000 0.886 60 Q CB 0.543 29.288 28.738 0.012 0.000 0.986 60 Q HN 0.561 8.841 8.270 0.017 0.000 0.487 61 R N -0.077 120.429 120.500 0.010 0.000 2.057 61 R HA -0.181 4.162 4.340 0.006 0.000 0.229 61 R C 1.223 177.527 176.300 0.006 0.000 1.136 61 R CA 3.022 59.127 56.100 0.007 0.000 0.952 61 R CB 0.318 30.622 30.300 0.007 0.000 0.848 61 R HN -0.246 8.248 8.270 0.012 -0.217 0.430 62 T N -5.511 109.048 114.554 0.008 0.000 2.925 62 T HA -0.035 4.316 4.350 0.002 0.000 0.245 62 T C 1.050 175.754 174.700 0.007 0.000 1.025 62 T CA 0.067 62.170 62.100 0.006 0.000 1.149 62 T CB 1.540 70.412 68.868 0.006 0.000 0.866 62 T HN -0.541 7.865 8.240 0.011 -0.159 0.437 63 G N 2.214 111.022 108.800 0.013 0.000 2.151 63 G HA2 -0.201 3.904 3.960 0.017 0.000 0.156 63 G HA3 -0.201 3.766 3.960 0.011 0.000 0.156 63 G C -0.923 173.988 174.900 0.019 0.000 1.017 63 G CA -0.317 44.792 45.100 0.015 0.000 0.686 63 G HN -0.504 7.795 8.290 0.016 0.000 0.503 64 K N -2.039 118.376 120.400 0.025 0.000 2.331 64 K HA 0.468 4.806 4.320 0.031 0.000 0.238 64 K C -2.214 174.415 176.600 0.047 0.000 1.058 64 K CA -1.795 54.512 56.287 0.033 0.000 0.871 64 K CB 3.476 35.994 32.500 0.030 0.000 1.292 64 K HN -0.731 7.534 8.250 0.024 0.000 0.470 65 C N -2.259 117.078 119.300 0.062 0.000 2.707 65 C HA 0.922 5.580 4.460 0.066 -0.158 0.313 65 C C -0.255 174.785 174.990 0.083 0.000 1.209 65 C CA -1.875 57.187 59.018 0.073 0.000 1.635 65 C CB 3.103 30.894 27.740 0.085 0.000 2.206 65 C HN 0.235 8.502 8.230 0.062 0.000 0.485 66 S N 0.197 115.936 115.700 0.065 0.000 2.703 66 S HA 0.230 4.724 4.470 0.041 0.000 0.273 66 S C -2.365 172.215 174.600 -0.034 0.000 1.178 66 S CA -0.807 57.413 58.200 0.034 0.000 0.838 66 S CB 1.620 64.854 63.200 0.057 0.000 1.178 66 S HN -0.046 8.302 8.310 0.064 0.000 0.494 67 A N -0.961 121.790 122.820 -0.116 0.000 2.282 67 A HA 0.352 4.591 4.320 -0.135 0.000 0.319 67 A C -0.916 176.653 177.584 -0.024 0.000 1.121 67 A CA -0.935 50.999 52.037 -0.171 0.000 0.836 67 A CB 1.915 20.650 19.000 -0.443 0.000 1.146 67 A HN -0.218 7.869 8.150 -0.105 0.000 0.494 68 C N -0.990 118.336 119.300 0.043 0.000 2.985 68 C HA 0.148 4.642 4.460 0.058 0.000 0.332 68 C C -1.186 173.862 174.990 0.096 0.000 1.164 68 C CA -0.360 58.697 59.018 0.064 0.000 1.347 68 C CB 3.695 31.466 27.740 0.052 0.000 1.764 68 C HN 0.414 8.698 8.230 0.090 0.000 0.489 69 N N 0.005 118.775 118.700 0.116 0.000 2.714 69 N HA -0.377 4.505 4.740 0.237 0.000 0.253 69 N C -1.687 173.993 175.510 0.282 0.000 1.024 69 N CA 0.253 53.410 53.050 0.179 0.000 0.726 69 N CB -1.229 37.288 38.487 0.049 0.000 0.908 69 N HN 0.461 8.904 8.380 0.106 0.000 0.542 70 V N -2.047 118.018 119.914 0.251 0.000 2.458 70 V HA -0.337 3.920 4.120 0.228 0.000 0.287 70 V C -0.156 176.154 176.094 0.359 0.000 1.009 70 V CA 1.288 63.723 62.300 0.226 0.000 1.091 70 V CB -0.376 31.475 31.823 0.047 0.000 0.960 70 V HN -0.335 7.967 8.190 0.187 0.000 0.476 71 W N 8.473 129.764 121.300 -0.015 0.000 2.538 71 W HA 0.358 5.007 4.660 -0.018 0.000 0.322 71 W C -1.406 175.091 176.519 -0.036 0.000 1.028 71 W CA -1.694 55.636 57.345 -0.024 0.000 1.228 71 W CB 2.708 32.153 29.460 -0.026 0.000 1.356 71 W HN 0.078 8.465 8.180 0.344 0.000 0.452 72 R N 6.069 126.600 120.500 0.052 0.000 2.413 72 R HA -0.205 4.147 4.340 0.021 0.000 0.333 72 R C -0.576 175.751 176.300 0.046 0.000 1.074 72 R CA 1.412 57.523 56.100 0.017 0.000 0.982 72 R CB -0.516 29.761 30.300 -0.039 0.000 0.981 72 R HN 0.510 8.738 8.270 -0.070 0.000 0.452 73 V N 6.343 126.286 119.914 0.048 0.000 2.992 73 V HA 0.004 4.166 4.120 0.070 0.000 0.250 73 V C 0.026 176.129 176.094 0.015 0.000 1.090 73 V CA 0.714 63.039 62.300 0.042 0.000 1.101 73 V CB 1.040 32.874 31.823 0.018 0.000 0.743 73 V HN 0.049 8.260 8.190 0.034 0.000 0.468 74 S N 0.308 116.011 115.700 0.004 0.000 2.563 74 S HA -0.177 4.293 4.470 -0.002 0.000 0.269 74 S C 0.531 175.131 174.600 0.000 0.000 1.364 74 S CA 1.222 59.422 58.200 0.000 0.000 1.010 74 S CB 0.804 64.004 63.200 0.000 0.000 0.877 74 S HN -0.319 7.993 8.310 0.004 0.000 0.549 75 G N -0.186 108.614 108.800 -0.000 0.000 2.563 75 G HA2 0.239 4.198 3.960 -0.002 0.000 0.283 75 G HA3 0.239 4.199 3.960 -0.001 0.000 0.283 75 G C -1.014 173.884 174.900 -0.004 0.000 1.309 75 G CA -1.537 43.562 45.100 -0.002 0.000 1.022 75 G HN 0.262 8.552 8.290 0.000 0.000 0.501 76 P HA -0.141 4.273 4.420 -0.011 0.000 0.216 76 P C -0.535 176.762 177.300 -0.005 0.000 1.153 76 P CA 0.435 63.530 63.100 -0.008 0.000 0.844 76 P CB 0.576 32.271 31.700 -0.008 0.000 0.787 77 S N -0.996 114.702 115.700 -0.002 0.000 3.635 77 S HA -0.149 4.322 4.470 0.000 0.000 0.328 77 S C -1.314 173.286 174.600 -0.001 0.000 1.135 77 S CA 0.125 58.325 58.200 -0.000 0.000 0.942 77 S CB -0.511 62.690 63.200 0.002 0.000 0.930 77 S HN -0.035 8.274 8.310 -0.002 0.000 0.512 78 S N -0.303 115.395 115.700 -0.003 0.000 2.530 78 S HA 0.403 4.871 4.470 -0.002 0.000 0.322 78 S C -0.791 173.807 174.600 -0.003 0.000 1.085 78 S CA -0.824 57.374 58.200 -0.003 0.000 1.096 78 S CB 1.053 64.250 63.200 -0.005 0.000 0.988 78 S HN -0.408 7.880 8.310 -0.003 0.020 0.466 79 G N 0.000 108.799 108.800 -0.002 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 79 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 79 G HN 0.000 8.289 8.290 -0.002 0.000 0.925