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 2v48_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S C 0.000 174.534 174.600 -0.111 0.000 1.055 4 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 4 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 5 L N 2.530 123.700 121.223 -0.088 0.000 2.827 5 L HA -0.121 4.219 4.340 0.000 0.000 0.637 5 L C 0.479 177.387 176.870 0.063 0.000 1.007 5 L CA 0.826 55.664 54.840 -0.003 0.000 1.336 5 L CB -0.239 41.842 42.059 0.037 0.000 1.826 5 L HN 0.593 8.823 8.230 -0.000 0.000 0.871 6 K N 1.217 121.642 120.400 0.042 0.000 2.438 6 K HA 0.204 4.524 4.320 0.000 0.000 0.206 6 K C 0.705 177.327 176.600 0.038 0.000 1.081 6 K CA 0.004 56.315 56.287 0.041 0.000 1.053 6 K CB 0.508 33.023 32.500 0.024 0.000 0.908 6 K HN 0.391 8.641 8.250 -0.000 0.000 0.556 7 K N 0.854 121.280 120.400 0.043 0.000 2.646 7 K HA 0.395 4.715 4.320 0.000 0.000 0.206 7 K C -0.110 176.521 176.600 0.053 0.000 1.069 7 K CA 0.068 56.378 56.287 0.038 0.000 1.067 7 K CB 1.457 33.974 32.500 0.028 0.000 0.807 7 K HN 0.401 8.651 8.250 -0.000 0.000 0.482 8 G N -1.353 107.491 108.800 0.073 0.000 2.344 8 G HA2 0.185 4.145 3.960 0.000 0.000 0.282 8 G HA3 0.185 4.145 3.960 0.000 0.000 0.282 8 G C -1.437 173.543 174.900 0.133 0.000 1.281 8 G CA -0.644 44.509 45.100 0.087 0.000 0.877 8 G HN -0.153 8.137 8.290 -0.000 0.000 0.494 9 V N 1.106 121.100 119.914 0.134 0.000 3.028 9 V HA 0.226 4.346 4.120 0.000 0.000 0.418 9 V C 0.554 176.590 176.094 -0.097 0.000 1.433 9 V CA 0.324 62.676 62.300 0.086 0.000 1.543 9 V CB -0.304 31.476 31.823 -0.071 0.000 1.329 9 V HN 1.707 9.897 8.190 -0.000 0.000 0.646 10 F N -0.443 119.513 119.950 0.010 0.000 2.451 10 F HA -0.200 4.327 4.527 -0.000 0.000 0.160 10 F C -0.092 175.716 175.800 0.015 0.000 1.098 10 F CA 0.458 58.468 58.000 0.017 0.000 0.774 10 F CB -1.582 37.431 39.000 0.023 0.000 0.594 10 F HN 0.185 8.485 8.300 -0.000 0.000 0.818 11 V N 1.243 121.082 119.914 -0.125 0.000 2.644 11 V HA 0.346 4.466 4.120 0.000 0.000 0.295 11 V C 0.158 176.206 176.094 -0.076 0.000 1.053 11 V CA -0.640 61.558 62.300 -0.171 0.000 0.987 11 V CB 1.470 33.198 31.823 -0.158 0.000 1.006 11 V HN 0.355 8.545 8.190 -0.000 0.000 0.472 12 D N 4.810 125.140 120.400 -0.117 0.000 2.365 12 D HA 0.208 4.848 4.640 0.000 0.000 0.237 12 D C 0.931 177.079 176.300 -0.254 0.000 1.190 12 D CA -0.086 53.823 54.000 -0.152 0.000 0.867 12 D CB 1.054 41.705 40.800 -0.248 0.000 1.050 12 D HN 0.643 9.013 8.370 -0.000 0.000 0.491 13 D N 2.817 123.181 120.400 -0.060 0.000 2.321 13 D HA -0.301 4.339 4.640 0.000 0.000 0.194 13 D C 1.862 178.144 176.300 -0.031 0.000 1.013 13 D CA 1.595 55.594 54.000 -0.000 0.000 0.863 13 D CB -0.572 40.289 40.800 0.103 0.000 1.011 13 D HN 0.650 9.020 8.370 -0.000 0.000 0.457 14 H N 1.668 120.743 119.070 0.008 0.000 2.272 14 H HA -0.187 4.369 4.556 -0.000 0.000 0.289 14 H C 2.399 177.730 175.328 0.004 0.000 1.100 14 H CA 1.165 57.217 56.048 0.008 0.000 1.209 14 H CB -1.182 28.590 29.762 0.017 0.000 1.348 14 H HN 0.132 8.412 8.280 -0.000 0.000 0.481 15 L N 0.506 121.548 121.223 -0.302 0.000 1.978 15 L HA -0.208 4.132 4.340 0.000 0.000 0.218 15 L C 3.065 179.872 176.870 -0.104 0.000 1.075 15 L CA 1.372 56.110 54.840 -0.171 0.000 0.767 15 L CB -1.588 40.332 42.059 -0.232 0.000 0.890 15 L HN 0.232 8.462 8.230 -0.000 0.000 0.434 16 L N -0.096 121.057 121.223 -0.116 0.000 2.064 16 L HA -0.259 4.081 4.340 0.000 0.000 0.216 16 L C 2.598 179.433 176.870 -0.060 0.000 1.077 16 L CA 1.733 56.523 54.840 -0.082 0.000 0.766 16 L CB -1.133 40.883 42.059 -0.072 0.000 0.890 16 L HN 0.417 8.647 8.230 -0.000 0.000 0.435 17 E N 0.250 120.429 120.200 -0.035 0.000 2.045 17 E HA -0.316 4.034 4.350 0.000 0.000 0.212 17 E C 1.625 178.202 176.600 -0.038 0.000 1.039 17 E CA 1.926 58.313 56.400 -0.020 0.000 0.860 17 E CB -0.028 29.677 29.700 0.009 0.000 0.776 17 E HN 0.236 8.596 8.360 -0.000 0.000 0.467 18 K N -0.393 119.984 120.400 -0.038 0.000 2.643 18 K HA -0.024 4.296 4.320 0.000 0.000 0.193 18 K C 1.060 177.597 176.600 -0.106 0.000 1.027 18 K CA 0.351 56.605 56.287 -0.056 0.000 1.033 18 K CB 0.326 32.803 32.500 -0.039 0.000 0.827 18 K HN 0.110 8.360 8.250 -0.000 0.000 0.500 19 V N -1.207 118.637 119.914 -0.116 0.000 3.484 19 V HA 0.054 4.174 4.120 0.000 0.000 0.252 19 V C 1.446 177.454 176.094 -0.143 0.000 1.282 19 V CA 0.279 62.471 62.300 -0.181 0.000 1.104 19 V CB -0.060 31.678 31.823 -0.143 0.000 0.868 19 V HN 0.124 8.314 8.190 -0.000 0.000 0.457 20 L N 0.912 122.084 121.223 -0.085 0.000 2.202 20 L HA 0.058 4.398 4.340 0.000 0.000 0.205 20 L C 2.542 179.383 176.870 -0.049 0.000 1.083 20 L CA 1.468 56.275 54.840 -0.055 0.000 0.790 20 L CB -0.472 41.564 42.059 -0.038 0.000 0.942 20 L HN 0.499 8.729 8.230 -0.000 0.000 0.452 21 E N 0.647 120.817 120.200 -0.050 0.000 2.216 21 E HA -0.188 4.162 4.350 0.000 0.000 0.192 21 E C 2.245 178.815 176.600 -0.050 0.000 0.988 21 E CA 0.519 56.896 56.400 -0.039 0.000 0.834 21 E CB -0.208 29.474 29.700 -0.031 0.000 0.772 21 E HN 0.296 8.656 8.360 -0.000 0.000 0.479 22 L N 1.876 123.049 121.223 -0.083 0.000 2.201 22 L HA -0.044 4.296 4.340 0.000 0.000 0.212 22 L C 1.332 178.152 176.870 -0.084 0.000 1.105 22 L CA 1.678 56.453 54.840 -0.109 0.000 0.775 22 L CB -1.083 40.849 42.059 -0.212 0.000 0.913 22 L HN 0.174 8.404 8.230 -0.000 0.000 0.440 23 N N 0.776 119.435 118.700 -0.068 0.000 2.627 23 N HA -0.023 4.717 4.740 0.000 0.000 0.196 23 N C 0.451 175.956 175.510 -0.009 0.000 1.268 23 N CA 0.571 53.607 53.050 -0.023 0.000 0.904 23 N CB -0.104 38.373 38.487 -0.016 0.000 1.016 23 N HN 0.380 8.760 8.380 -0.000 0.000 0.448 24 A N 0.674 123.485 122.820 -0.016 0.000 3.015 24 A HA 0.269 4.589 4.320 0.000 0.000 0.293 24 A C 0.396 177.979 177.584 -0.001 0.000 1.572 24 A CA -0.426 51.606 52.037 -0.008 0.000 1.274 24 A CB -0.431 18.562 19.000 -0.012 0.000 1.156 24 A HN 0.405 8.555 8.150 -0.000 0.000 0.562 25 K N 0.230 120.634 120.400 0.007 0.000 3.341 25 K HA -0.174 4.146 4.320 0.000 0.000 0.305 25 K C 0.621 177.234 176.600 0.023 0.000 1.270 25 K CA 0.682 56.977 56.287 0.013 0.000 0.897 25 K CB -1.997 30.508 32.500 0.008 0.000 1.264 25 K HN 2.178 10.428 8.250 -0.000 0.000 0.468 26 G N 0.893 109.709 108.800 0.027 0.000 2.402 26 G HA2 -0.261 3.699 3.960 0.000 0.000 0.206 26 G HA3 -0.261 3.699 3.960 0.000 0.000 0.206 26 G C 0.298 175.217 174.900 0.031 0.000 0.637 26 G CA 0.619 45.747 45.100 0.047 0.000 0.974 26 G HN 0.320 8.610 8.290 -0.000 0.000 0.308 27 E N 1.213 121.415 120.200 0.004 0.000 2.040 27 E HA 0.321 4.671 4.350 0.000 0.000 0.205 27 E C 1.108 177.718 176.600 0.016 0.000 0.936 27 E CA 0.921 57.324 56.400 0.003 0.000 0.900 27 E CB 0.080 29.772 29.700 -0.013 0.000 0.889 27 E HN 0.485 8.845 8.360 -0.000 0.000 0.503 28 K N -0.013 120.388 120.400 0.002 0.000 2.498 28 K HA 0.273 4.593 4.320 0.000 0.000 0.254 28 K C -0.089 176.517 176.600 0.010 0.000 0.933 28 K CA -0.515 55.784 56.287 0.020 0.000 0.806 28 K CB 1.713 34.222 32.500 0.015 0.000 1.301 28 K HN 0.068 8.318 8.250 -0.000 0.000 0.432 29 R N 0.642 121.178 120.500 0.059 0.000 2.335 29 R HA 0.191 4.531 4.340 0.000 0.000 0.223 29 R C 0.775 177.095 176.300 0.032 0.000 0.940 29 R CA -0.030 56.109 56.100 0.066 0.000 1.086 29 R CB -0.588 29.820 30.300 0.180 0.000 1.073 29 R HN 0.379 8.649 8.270 -0.000 0.000 0.504 30 L N 1.839 123.072 121.223 0.016 0.000 2.505 30 L HA 0.275 4.615 4.340 0.000 0.000 0.279 30 L C -0.612 176.248 176.870 -0.016 0.000 1.211 30 L CA 0.073 54.916 54.840 0.005 0.000 1.059 30 L CB 0.001 42.064 42.059 0.006 0.000 1.340 30 L HN 0.359 8.589 8.230 -0.000 0.000 0.447 31 I N 3.779 124.332 120.570 -0.028 0.000 2.730 31 I HA 0.405 4.575 4.170 0.000 0.000 0.298 31 I C -1.074 174.986 176.117 -0.094 0.000 1.089 31 I CA -0.826 60.441 61.300 -0.054 0.000 1.041 31 I CB 1.876 39.841 38.000 -0.058 0.000 1.235 31 I HN 0.426 8.636 8.210 -0.000 0.000 0.423 32 K N 3.391 123.711 120.400 -0.134 0.000 2.281 32 K HA 0.651 4.971 4.320 0.000 0.000 0.242 32 K C -0.977 175.492 176.600 -0.218 0.000 0.971 32 K CA -0.677 55.441 56.287 -0.281 0.000 0.834 32 K CB 2.172 34.410 32.500 -0.436 0.000 1.181 32 K HN 0.592 8.842 8.250 -0.000 0.000 0.435 33 T N -1.057 113.307 114.554 -0.316 0.000 2.864 33 T HA 0.402 4.752 4.350 0.000 0.000 0.299 33 T C -1.231 173.385 174.700 -0.139 0.000 1.166 33 T CA -0.501 61.530 62.100 -0.115 0.000 1.007 33 T CB 0.915 69.749 68.868 -0.057 0.000 1.219 33 T HN 0.713 8.953 8.240 -0.000 0.000 0.506 34 W N 1.957 123.299 121.300 0.071 0.000 2.079 34 W HA 0.313 4.973 4.660 -0.000 0.000 0.285 34 W C 0.264 176.872 176.519 0.149 0.000 0.891 34 W CA -0.130 57.297 57.345 0.138 0.000 1.308 34 W CB 0.360 29.888 29.460 0.114 0.000 1.047 34 W HN 0.783 8.963 8.180 -0.000 0.000 0.522 35 S N 0.748 116.616 115.700 0.279 0.000 2.566 35 S HA 0.395 4.865 4.470 0.000 0.000 0.324 35 S C 0.657 175.342 174.600 0.142 0.000 1.081 35 S CA -0.671 57.655 58.200 0.210 0.000 1.105 35 S CB 1.439 64.737 63.200 0.162 0.000 0.981 35 S HN 0.327 8.637 8.310 -0.000 0.000 0.464 36 R N 2.507 123.101 120.500 0.156 0.000 2.290 36 R HA 0.205 4.545 4.340 0.000 0.000 0.197 36 R C 1.193 177.582 176.300 0.148 0.000 0.913 36 R CA -0.210 55.969 56.100 0.133 0.000 1.040 36 R CB -0.246 30.130 30.300 0.126 0.000 0.992 36 R HN 0.524 8.794 8.270 -0.000 0.000 0.500 37 R N 1.822 122.425 120.500 0.171 0.000 2.120 37 R HA -0.022 4.318 4.340 0.000 0.000 0.234 37 R C 1.105 177.580 176.300 0.291 0.000 1.123 37 R CA 1.139 57.380 56.100 0.236 0.000 0.975 37 R CB -0.497 29.940 30.300 0.228 0.000 0.866 37 R HN 0.292 8.562 8.270 -0.000 0.000 0.446 38 S N 0.154 115.921 115.700 0.111 0.000 2.587 38 S HA 0.114 4.584 4.470 0.000 0.000 0.260 38 S C 0.211 174.662 174.600 -0.248 0.000 1.353 38 S CA -0.596 57.527 58.200 -0.129 0.000 0.995 38 S CB 1.008 64.144 63.200 -0.106 0.000 0.912 38 S HN 0.091 8.401 8.310 -0.000 0.000 0.568 39 T N 1.514 115.771 114.554 -0.495 0.000 2.867 39 T HA 0.432 4.782 4.350 0.000 0.000 0.282 39 T C 0.576 175.156 174.700 -0.200 0.000 1.000 39 T CA -0.582 61.301 62.100 -0.363 0.000 1.042 39 T CB 0.421 68.971 68.868 -0.531 0.000 0.973 39 T HN 0.551 8.791 8.240 -0.000 0.000 0.465 40 I N 2.099 122.603 120.570 -0.110 0.000 3.058 40 I HA -0.056 4.114 4.170 0.000 0.000 0.299 40 I C 0.230 176.270 176.117 -0.128 0.000 1.238 40 I CA 0.100 61.336 61.300 -0.107 0.000 1.423 40 I CB 0.381 38.318 38.000 -0.104 0.000 1.330 40 I HN 0.272 8.482 8.210 -0.000 0.000 0.589 41 V N 6.523 126.371 119.914 -0.111 0.000 2.368 41 V HA 0.192 4.312 4.120 0.000 0.000 0.266 41 V C -2.133 173.911 176.094 -0.083 0.000 1.045 41 V CA -1.805 60.441 62.300 -0.091 0.000 0.899 41 V CB 0.517 32.302 31.823 -0.062 0.000 1.006 41 V HN 0.585 8.775 8.190 -0.000 0.000 0.470 42 P HA -0.013 4.407 4.420 -0.000 0.000 0.261 42 P C 0.916 178.181 177.300 -0.060 0.000 1.173 42 P CA 0.782 63.837 63.100 -0.075 0.000 0.760 42 P CB 0.383 32.044 31.700 -0.065 0.000 0.783 43 E N 2.441 122.597 120.200 -0.074 0.000 5.171 43 E HA -0.293 4.057 4.350 0.000 0.000 0.184 43 E C 0.619 177.171 176.600 -0.082 0.000 1.101 43 E CA 1.718 58.074 56.400 -0.072 0.000 2.026 43 E CB -1.185 28.491 29.700 -0.041 0.000 1.810 43 E HN 0.342 8.702 8.360 -0.000 0.000 0.414 44 M N 1.584 121.171 119.600 -0.021 0.000 2.804 44 M HA 0.024 4.504 4.480 0.000 0.000 0.208 44 M C 0.885 177.182 176.300 -0.006 0.000 1.109 44 M CA 0.493 55.868 55.300 0.124 0.000 1.029 44 M CB -0.926 31.746 32.600 0.119 0.000 1.806 44 M HN 0.234 8.524 8.290 -0.000 0.000 0.491 45 V N -2.663 117.107 119.914 -0.240 0.000 3.596 45 V HA 0.794 4.914 4.120 0.000 0.000 0.288 45 V C 1.490 177.213 176.094 -0.620 0.000 1.021 45 V CA -0.229 61.855 62.300 -0.360 0.000 1.020 45 V CB 0.005 31.643 31.823 -0.308 0.000 1.243 45 V HN 0.583 8.773 8.190 -0.000 0.000 0.433 46 G N -0.134 108.247 108.800 -0.698 0.000 2.205 46 G HA2 -0.244 3.716 3.960 0.000 0.000 0.269 46 G HA3 -0.244 3.716 3.960 0.000 0.000 0.269 46 G C 0.189 174.826 174.900 -0.438 0.000 0.977 46 G CA 0.869 45.518 45.100 -0.751 0.000 0.652 46 G HN 1.285 9.575 8.290 -0.000 0.000 0.539 47 H N 1.494 120.431 119.070 -0.222 0.000 2.628 47 H HA 0.399 4.955 4.556 -0.000 0.000 0.250 47 H C 1.199 176.468 175.328 -0.098 0.000 1.442 47 H CA 0.155 56.144 56.048 -0.098 0.000 1.282 47 H CB -0.232 29.476 29.762 -0.091 0.000 1.487 47 H HN 0.489 8.769 8.280 -0.000 0.000 0.544 48 T N 0.531 115.137 114.554 0.085 0.000 2.906 48 T HA 0.182 4.532 4.350 0.000 0.000 0.329 48 T C 0.458 175.172 174.700 0.023 0.000 1.091 48 T CA -0.097 62.043 62.100 0.066 0.000 1.127 48 T CB 0.299 69.254 68.868 0.144 0.000 1.035 48 T HN 0.252 8.492 8.240 -0.000 0.000 0.547 49 I N 0.692 121.257 120.570 -0.008 0.000 2.686 49 I HA 0.577 4.747 4.170 0.000 0.000 0.295 49 I C 0.007 176.103 176.117 -0.036 0.000 1.114 49 I CA -1.331 59.949 61.300 -0.034 0.000 1.038 49 I CB 2.005 39.974 38.000 -0.051 0.000 1.238 49 I HN 0.891 9.101 8.210 -0.000 0.000 0.420 50 A N 4.993 127.763 122.820 -0.082 0.000 2.880 50 A HA 0.675 4.995 4.320 0.000 0.000 0.328 50 A C -0.140 177.357 177.584 -0.145 0.000 1.440 50 A CA -0.501 51.487 52.037 -0.081 0.000 1.068 50 A CB -0.425 18.508 19.000 -0.111 0.000 1.163 50 A HN 0.494 8.644 8.150 -0.000 0.000 0.510 51 V N 2.101 121.994 119.914 -0.035 0.000 2.924 51 V HA 0.074 4.194 4.120 0.000 0.000 0.305 51 V C 0.541 176.699 176.094 0.107 0.000 1.073 51 V CA -0.113 62.182 62.300 -0.008 0.000 1.098 51 V CB 0.436 32.283 31.823 0.040 0.000 1.000 51 V HN 0.734 8.924 8.190 -0.000 0.000 0.484 52 Y N 3.057 123.315 120.300 -0.070 0.000 2.356 52 Y HA 0.337 4.887 4.550 0.000 0.000 0.341 52 Y C 1.189 177.095 175.900 0.010 0.000 1.343 52 Y CA -0.794 57.287 58.100 -0.032 0.000 1.570 52 Y CB 0.931 39.283 38.460 -0.179 0.000 1.558 52 Y HN 0.832 9.112 8.280 -0.000 0.000 0.557 53 N N -1.695 116.467 118.700 -0.896 0.000 1.890 53 N HA 0.170 4.910 4.740 0.000 0.000 0.221 53 N C 0.626 175.733 175.510 -0.672 0.000 1.445 53 N CA 0.295 53.022 53.050 -0.539 0.000 0.703 53 N CB 0.242 38.556 38.487 -0.287 0.000 1.071 53 N HN 0.882 9.262 8.380 -0.000 0.000 0.582 54 G N 1.112 109.083 108.800 -1.382 0.000 2.234 54 G HA2 -0.367 3.593 3.960 0.000 0.000 0.235 54 G HA3 -0.367 3.593 3.960 0.000 0.000 0.235 54 G C 0.668 175.378 174.900 -0.317 0.000 0.997 54 G CA 0.991 45.760 45.100 -0.551 0.000 0.623 54 G HN 0.433 8.723 8.290 -0.000 0.000 0.514 55 K N 0.427 120.551 120.400 -0.459 0.000 2.344 55 K HA 0.438 4.758 4.320 0.000 0.000 0.229 55 K C 0.954 177.586 176.600 0.053 0.000 1.112 55 K CA 1.506 57.725 56.287 -0.113 0.000 0.850 55 K CB 0.072 32.508 32.500 -0.107 0.000 1.311 55 K HN 0.768 9.018 8.250 -0.000 0.000 0.448 56 Q N -0.667 119.121 119.800 -0.020 0.000 2.578 56 Q HA 0.317 4.657 4.340 0.000 0.000 0.284 56 Q C -1.066 174.950 176.000 0.026 0.000 0.960 56 Q CA -1.047 54.782 55.803 0.044 0.000 0.809 56 Q CB 0.890 29.621 28.738 -0.010 0.000 1.462 56 Q HN 0.101 8.371 8.270 -0.000 0.000 0.392 57 H N 0.195 119.344 119.070 0.131 0.000 2.895 57 H HA 0.355 4.911 4.556 0.000 0.000 0.371 57 H C 0.179 175.506 175.328 -0.001 0.000 1.219 57 H CA 0.366 56.424 56.048 0.016 0.000 1.431 57 H CB 0.883 30.590 29.762 -0.092 0.000 1.414 57 H HN 0.558 8.838 8.280 -0.000 0.000 0.617 58 V N -0.822 119.167 119.914 0.126 0.000 2.668 58 V HA 0.370 4.490 4.120 0.000 0.000 0.304 58 V C -2.762 173.365 176.094 0.055 0.000 1.071 58 V CA -2.248 60.095 62.300 0.071 0.000 0.894 58 V CB 2.214 34.068 31.823 0.051 0.000 1.008 58 V HN 0.542 8.732 8.190 -0.000 0.000 0.425 59 P HA 0.216 4.636 4.420 -0.000 0.000 0.271 59 P C -0.628 176.702 177.300 0.051 0.000 1.226 59 P CA 0.208 63.334 63.100 0.043 0.000 0.765 59 P CB 1.843 33.568 31.700 0.042 0.000 0.835 60 V N 6.492 126.432 119.914 0.043 0.000 2.439 60 V HA 0.174 4.294 4.120 0.000 0.000 0.277 60 V C -1.042 175.065 176.094 0.021 0.000 1.008 60 V CA -1.032 61.288 62.300 0.034 0.000 0.846 60 V CB 0.537 32.363 31.823 0.006 0.000 1.031 60 V HN 0.397 8.587 8.190 -0.000 0.000 0.441 61 Y N 7.351 127.616 120.300 -0.059 0.000 2.733 61 Y HA 0.265 4.815 4.550 -0.000 0.000 0.359 61 Y C 0.379 176.208 175.900 -0.118 0.000 1.242 61 Y CA -0.221 57.837 58.100 -0.070 0.000 1.715 61 Y CB 0.138 38.567 38.460 -0.052 0.000 1.365 61 Y HN 0.743 9.023 8.280 -0.000 0.000 0.488 62 I N 4.961 125.265 120.570 -0.443 0.000 2.948 62 I HA 0.128 4.298 4.170 0.000 0.000 0.290 62 I C 0.276 176.019 176.117 -0.623 0.000 1.226 62 I CA 0.866 61.874 61.300 -0.486 0.000 1.413 62 I CB 0.632 38.412 38.000 -0.367 0.000 1.352 62 I HN 0.675 8.885 8.210 -0.000 0.000 0.597 63 T N 3.841 118.147 114.554 -0.412 0.000 2.778 63 T HA 0.327 4.677 4.350 0.000 0.000 0.293 63 T C 0.614 175.203 174.700 -0.185 0.000 1.144 63 T CA 0.136 62.056 62.100 -0.300 0.000 1.010 63 T CB 1.047 69.816 68.868 -0.165 0.000 1.325 63 T HN 0.773 9.013 8.240 -0.000 0.000 0.515 64 E N 0.988 121.117 120.200 -0.118 0.000 2.072 64 E HA -0.132 4.218 4.350 0.000 0.000 0.191 64 E C 1.328 177.917 176.600 -0.019 0.000 0.985 64 E CA 1.561 57.919 56.400 -0.070 0.000 0.801 64 E CB -0.347 29.324 29.700 -0.049 0.000 0.750 64 E HN 0.533 8.893 8.360 -0.000 0.000 0.452 65 N N 1.646 120.349 118.700 0.004 0.000 2.069 65 N HA -0.143 4.597 4.740 0.000 0.000 0.191 65 N C 1.056 176.646 175.510 0.134 0.000 1.031 65 N CA 1.898 54.982 53.050 0.058 0.000 0.852 65 N CB -0.439 38.079 38.487 0.052 0.000 1.018 65 N HN 0.438 8.818 8.380 -0.000 0.000 0.423 66 M N 0.296 119.961 119.600 0.109 0.000 3.436 66 M HA 0.249 4.729 4.480 0.000 0.000 0.240 66 M C -0.045 176.358 176.300 0.171 0.000 1.469 66 M CA -0.237 55.218 55.300 0.258 0.000 1.622 66 M CB -0.093 32.460 32.600 -0.078 0.000 1.098 66 M HN -0.231 8.059 8.290 -0.000 0.000 0.568 67 V N 2.289 122.308 119.914 0.176 0.000 2.154 67 V HA -0.067 4.053 4.120 0.000 0.000 0.140 67 V C 1.611 177.555 176.094 -0.250 0.000 0.782 67 V CA 1.597 63.831 62.300 -0.110 0.000 1.259 67 V CB -0.858 30.869 31.823 -0.161 0.000 0.757 67 V HN 0.886 9.076 8.190 -0.000 0.000 0.439 68 G N 0.842 109.381 108.800 -0.435 0.000 3.717 68 G HA2 0.217 4.177 3.960 0.000 0.000 0.258 68 G HA3 0.217 4.177 3.960 0.000 0.000 0.258 68 G C -0.024 174.684 174.900 -0.320 0.000 1.088 68 G CA -0.183 44.734 45.100 -0.305 0.000 1.737 68 G HN 0.622 8.912 8.290 -0.000 0.000 0.648 69 H N 2.362 121.513 119.070 0.136 0.000 2.661 69 H HA 0.141 4.697 4.556 0.000 0.000 0.290 69 H C 0.361 175.857 175.328 0.280 0.000 1.082 69 H CA -0.763 55.420 56.048 0.224 0.000 1.234 69 H CB 1.152 31.113 29.762 0.332 0.000 1.387 69 H HN 0.412 8.692 8.280 -0.000 0.000 0.476 70 K N 2.824 123.375 120.400 0.252 0.000 2.585 70 K HA -0.160 4.160 4.320 0.000 0.000 0.271 70 K C 0.748 177.522 176.600 0.290 0.000 0.994 70 K CA 0.139 56.543 56.287 0.194 0.000 1.085 70 K CB 0.757 33.381 32.500 0.207 0.000 0.802 70 K HN 0.580 8.830 8.250 -0.000 0.000 0.476 71 L N 2.217 123.559 121.223 0.198 0.000 2.351 71 L HA -0.182 4.158 4.340 0.000 0.000 0.220 71 L C 2.453 179.464 176.870 0.235 0.000 1.127 71 L CA 1.525 56.498 54.840 0.222 0.000 0.786 71 L CB -0.670 41.447 42.059 0.097 0.000 0.914 71 L HN 0.993 9.223 8.230 -0.000 0.000 0.443 72 G N -0.109 108.794 108.800 0.172 0.000 2.434 72 G HA2 -0.227 3.733 3.960 0.000 0.000 0.214 72 G HA3 -0.227 3.733 3.960 0.000 0.000 0.214 72 G C 1.290 176.210 174.900 0.034 0.000 1.202 72 G CA 0.320 45.483 45.100 0.105 0.000 0.788 72 G HN 0.418 8.708 8.290 -0.000 0.000 0.539 73 E N -0.313 119.862 120.200 -0.042 0.000 2.448 73 E HA -0.103 4.247 4.350 0.000 0.000 0.203 73 E C 0.724 176.983 176.600 -0.568 0.000 1.046 73 E CA 0.471 56.684 56.400 -0.311 0.000 0.871 73 E CB -0.178 29.253 29.700 -0.448 0.000 0.790 73 E HN 0.574 8.934 8.360 -0.000 0.000 0.545 74 F N -0.630 119.332 119.950 0.021 0.000 2.698 74 F HA 0.349 4.876 4.527 0.000 0.000 0.304 74 F C 0.291 176.095 175.800 0.007 0.000 1.108 74 F CA -0.360 57.648 58.000 0.012 0.000 1.263 74 F CB 1.198 40.207 39.000 0.015 0.000 1.013 74 F HN -0.189 8.111 8.300 -0.000 0.000 0.532 75 A N 1.757 124.634 122.820 0.094 0.000 2.855 75 A HA 0.488 4.808 4.320 0.000 0.000 0.313 75 A C -2.512 175.077 177.584 0.007 0.000 1.173 75 A CA -1.323 50.748 52.037 0.057 0.000 0.753 75 A CB -0.109 18.925 19.000 0.057 0.000 1.200 75 A HN -0.044 8.106 8.150 -0.000 0.000 0.442 76 P HA -0.055 4.365 4.420 -0.000 0.000 0.263 76 P C 1.006 178.291 177.300 -0.024 0.000 1.168 76 P CA 0.976 64.065 63.100 -0.018 0.000 0.759 76 P CB 0.760 32.452 31.700 -0.013 0.000 0.782 77 T N 2.212 116.753 114.554 -0.022 0.000 2.739 77 T HA 0.030 4.380 4.350 0.000 0.000 0.246 77 T C 0.809 175.497 174.700 -0.019 0.000 1.058 77 T CA 0.272 62.356 62.100 -0.026 0.000 1.184 77 T CB -0.250 68.610 68.868 -0.014 0.000 0.887 77 T HN 0.277 8.517 8.240 -0.000 0.000 0.408 78 R N 1.711 122.212 120.500 0.002 0.000 2.577 78 R HA 0.644 4.984 4.340 0.000 0.000 0.269 78 R C -0.352 175.970 176.300 0.036 0.000 1.084 78 R CA -0.152 55.961 56.100 0.021 0.000 1.163 78 R CB 0.160 30.486 30.300 0.044 0.000 1.100 78 R HN 0.300 8.570 8.270 -0.000 0.000 0.547 79 T N 1.813 116.401 114.554 0.056 0.000 2.786 79 T HA 0.405 4.755 4.350 0.000 0.000 0.283 79 T C -0.824 173.977 174.700 0.168 0.000 0.992 79 T CA -0.237 61.905 62.100 0.070 0.000 0.954 79 T CB 0.691 69.583 68.868 0.041 0.000 0.934 79 T HN 0.755 8.995 8.240 -0.000 0.000 0.440 80 Y N 2.327 122.620 120.300 -0.013 0.000 3.032 80 Y HA -0.016 4.534 4.550 0.000 0.000 0.351 80 Y C 0.261 176.154 175.900 -0.011 0.000 0.910 80 Y CA -0.272 57.822 58.100 -0.011 0.000 0.881 80 Y CB -0.326 38.127 38.460 -0.011 0.000 1.334 80 Y HN 0.440 8.720 8.280 -0.000 0.000 0.505 81 R N 2.210 122.575 120.500 -0.226 0.000 3.011 81 R HA 0.440 4.780 4.340 0.000 0.000 0.283 81 R C 0.747 176.859 176.300 -0.313 0.000 0.990 81 R CA 1.340 57.263 56.100 -0.296 0.000 1.178 81 R CB -0.864 29.365 30.300 -0.117 0.000 1.136 81 R HN 0.721 8.991 8.270 -0.000 0.000 0.500 82 G N 0.000 108.661 108.800 -0.232 0.000 5.446 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 82 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 82 G HN 0.000 8.290 8.290 -0.000 0.000 0.925