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 1neq_1_A DATA FIRST_RESID 1 DATA SEQUENCE CSNEKARDWH RADVIAGLKK RKLSLSALSR QFGYAPTTLA NALERHWPKG DATA SEQUENCE EQIIANALET KPEVIWPSRY QAGE 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 C HA 0.000 4.459 4.460 -0.001 0.000 0.000 1 C C 0.000 174.988 174.990 -0.003 0.000 0.000 1 C CA 0.000 59.017 59.018 -0.002 0.000 0.000 1 C CB 0.000 27.738 27.740 -0.003 0.000 0.000 2 S N 4.583 120.279 115.700 -0.006 0.000 2.438 2 S HA 0.112 4.580 4.470 -0.003 0.000 0.293 2 S C -0.215 174.379 174.600 -0.011 0.000 1.141 2 S CA 0.064 58.260 58.200 -0.007 0.000 1.080 2 S CB 0.773 63.968 63.200 -0.009 0.000 0.978 2 S HN -0.205 8.101 8.310 -0.008 0.000 0.479 3 N N 5.520 124.217 118.700 -0.005 0.000 2.457 3 N HA -0.161 4.573 4.740 -0.010 0.000 0.180 3 N C 0.167 175.667 175.510 -0.017 0.000 1.050 3 N CA 0.950 53.997 53.050 -0.005 0.000 0.906 3 N CB 0.475 38.968 38.487 0.010 0.000 0.968 3 N HN 0.586 8.966 8.380 0.001 0.000 0.445 4 E N -3.055 117.137 120.200 -0.013 0.000 3.805 4 E HA -0.376 3.976 4.350 0.003 0.000 0.265 4 E C 0.710 177.299 176.600 -0.019 0.000 1.259 4 E CA 2.316 58.705 56.400 -0.019 0.000 1.978 4 E CB -1.209 28.458 29.700 -0.055 0.000 1.780 4 E HN 0.401 8.715 8.360 -0.006 0.042 0.278 5 K N -0.405 119.938 120.400 -0.096 0.000 3.141 5 K HA 0.152 4.473 4.320 0.001 0.000 0.248 5 K C -1.002 175.583 176.600 -0.025 0.000 1.282 5 K CA -1.260 54.957 56.287 -0.116 0.000 1.251 5 K CB -1.793 30.352 32.500 -0.592 0.000 1.533 5 K HN 0.144 8.312 8.250 -0.140 -0.003 0.409 6 A N 2.008 124.844 122.820 0.026 0.000 2.007 6 A HA -0.306 4.051 4.320 0.021 -0.025 0.214 6 A C 0.316 177.939 177.584 0.065 0.000 1.302 6 A CA 2.601 54.663 52.037 0.043 0.000 0.770 6 A CB -0.032 19.005 19.000 0.060 0.000 0.831 6 A HN -0.431 7.656 8.150 0.034 0.084 0.491 7 R N -4.100 116.461 120.500 0.101 0.000 2.492 7 R HA 0.132 4.527 4.340 0.090 0.000 0.219 7 R C -1.019 175.374 176.300 0.155 0.000 0.886 7 R CA -0.935 55.230 56.100 0.109 0.000 1.003 7 R CB 0.935 31.294 30.300 0.098 0.000 1.345 7 R HN 0.121 8.462 8.270 0.118 0.000 0.631 8 D N 0.405 120.921 120.400 0.193 0.000 2.372 8 D HA 0.007 4.788 4.640 0.236 0.000 0.243 8 D C -0.047 176.422 176.300 0.281 0.000 1.297 8 D CA -0.050 54.084 54.000 0.224 0.000 0.958 8 D CB 0.419 41.373 40.800 0.258 0.000 1.114 8 D HN -0.620 7.862 8.370 0.186 0.000 0.496 9 W N -1.931 119.245 121.300 -0.206 0.000 2.303 9 W HA -0.205 4.403 4.660 -0.087 0.000 0.318 9 W C -0.066 176.495 176.519 0.070 0.000 1.362 9 W CA 0.086 57.350 57.345 -0.136 0.000 1.234 9 W CB -0.588 28.668 29.460 -0.340 0.000 1.248 9 W HN -0.448 7.814 8.180 0.136 0.000 0.546 10 H N 4.311 123.428 119.070 0.079 0.000 3.095 10 H HA -0.230 4.375 4.556 0.080 0.000 0.351 10 H C 1.603 177.002 175.328 0.118 0.000 1.123 10 H CA 1.065 57.158 56.048 0.075 0.000 1.368 10 H CB 0.703 30.477 29.762 0.021 0.000 1.293 10 H HN -0.130 8.539 8.280 0.325 -0.194 0.606 11 R N 0.873 121.514 120.500 0.234 0.000 2.200 11 R HA -0.404 4.067 4.340 0.220 0.000 0.234 11 R C 1.534 177.939 176.300 0.175 0.000 1.127 11 R CA 3.897 60.113 56.100 0.194 0.000 0.989 11 R CB -0.130 30.257 30.300 0.144 0.000 0.869 11 R HN 0.460 8.840 8.270 0.183 0.000 0.459 12 A N -1.738 121.193 122.820 0.184 0.000 1.997 12 A HA -0.042 4.345 4.320 0.111 0.000 0.212 12 A C 1.264 178.911 177.584 0.105 0.000 1.178 12 A CA 1.940 54.056 52.037 0.131 0.000 0.698 12 A CB -0.599 18.472 19.000 0.119 0.000 0.842 12 A HN 0.077 8.318 8.150 0.237 0.052 0.458 13 D N -0.838 119.625 120.400 0.105 0.000 2.264 13 D HA -0.231 4.367 4.640 -0.069 0.000 0.208 13 D C 1.733 178.177 176.300 0.240 0.000 0.966 13 D CA 3.239 57.248 54.000 0.015 0.000 0.864 13 D CB -0.397 40.279 40.800 -0.207 0.000 0.933 13 D HN -0.034 8.325 8.370 0.189 0.124 0.499 14 V N 0.082 120.145 119.914 0.248 0.000 2.256 14 V HA -0.360 3.902 4.120 0.237 0.000 0.240 14 V C 1.655 177.842 176.094 0.156 0.000 1.036 14 V CA 4.208 66.632 62.300 0.208 0.000 1.008 14 V CB 0.090 32.013 31.823 0.167 0.000 0.648 14 V HN -0.043 8.242 8.190 0.217 0.035 0.453 15 I N -0.952 119.699 120.570 0.136 0.000 2.202 15 I HA -0.510 3.721 4.170 0.102 0.000 0.242 15 I C 1.930 178.100 176.117 0.089 0.000 1.091 15 I CA 4.417 65.781 61.300 0.106 0.000 1.368 15 I CB -0.571 37.488 38.000 0.099 0.000 1.058 15 I HN -0.812 7.485 8.210 0.145 0.000 0.410 16 A N -0.939 121.929 122.820 0.080 0.000 1.883 16 A HA -0.252 4.096 4.320 0.047 0.000 0.217 16 A C 2.148 179.764 177.584 0.054 0.000 1.186 16 A CA 3.596 55.664 52.037 0.052 0.000 0.624 16 A CB -1.172 17.844 19.000 0.027 0.000 0.822 16 A HN 0.522 8.607 8.150 0.089 0.118 0.444 17 G N -1.964 106.886 108.800 0.083 0.000 2.414 17 G HA2 -0.250 3.743 3.960 0.056 0.000 0.215 17 G HA3 -0.250 3.934 3.960 0.199 -0.104 0.215 17 G C 1.056 176.026 174.900 0.117 0.000 1.188 17 G CA 1.450 46.617 45.100 0.113 0.000 0.783 17 G HN -0.812 7.427 8.290 0.101 0.112 0.537 18 L N 0.476 121.771 121.223 0.121 0.000 1.988 18 L HA -0.240 4.146 4.340 0.077 0.000 0.207 18 L C 1.999 178.909 176.870 0.067 0.000 1.071 18 L CA 2.450 57.340 54.840 0.083 0.000 0.744 18 L CB -0.049 42.054 42.059 0.073 0.000 0.893 18 L HN -0.115 8.090 8.230 0.140 0.108 0.433 19 K N -1.553 118.886 120.400 0.066 0.000 2.442 19 K HA -0.350 4.236 4.320 0.053 -0.234 0.200 19 K C 1.888 178.513 176.600 0.043 0.000 1.045 19 K CA 2.297 58.616 56.287 0.054 0.000 0.937 19 K CB -0.490 32.042 32.500 0.054 0.000 0.757 19 K HN 0.345 8.521 8.250 0.075 0.119 0.474 20 K N -2.572 117.854 120.400 0.044 0.000 2.211 20 K HA -0.246 4.089 4.320 0.025 0.000 0.204 20 K C 1.301 177.919 176.600 0.029 0.000 1.047 20 K CA 2.236 58.541 56.287 0.031 0.000 0.935 20 K CB 0.013 32.531 32.500 0.030 0.000 0.728 20 K HN -0.574 7.511 8.250 0.053 0.197 0.452 21 R N -3.410 117.110 120.500 0.034 0.000 1.921 21 R HA 0.071 4.426 4.340 0.024 0.000 0.190 21 R C 0.578 176.896 176.300 0.030 0.000 1.595 21 R CA 0.948 57.065 56.100 0.029 0.000 1.236 21 R CB 1.647 31.966 30.300 0.032 0.000 1.010 21 R HN -0.207 8.050 8.270 0.041 0.037 0.482 22 K N -1.840 118.581 120.400 0.034 0.000 3.335 22 K HA 0.165 4.505 4.320 0.033 0.000 0.179 22 K C -2.202 174.424 176.600 0.043 0.000 1.179 22 K CA -0.073 56.235 56.287 0.035 0.000 0.763 22 K CB 0.600 33.117 32.500 0.028 0.000 1.022 22 K HN 0.075 8.348 8.250 0.038 0.000 0.560 23 L N -0.865 120.388 121.223 0.050 0.000 2.445 23 L HA 0.352 4.731 4.340 0.064 0.000 0.262 23 L C -1.841 175.069 176.870 0.067 0.000 0.974 23 L CA -0.565 54.312 54.840 0.062 0.000 0.822 23 L CB 3.949 46.047 42.059 0.065 0.000 1.339 23 L HN -0.270 7.989 8.230 0.049 0.000 0.409 24 S N -0.800 114.945 115.700 0.075 0.000 2.614 24 S HA 0.234 4.750 4.470 0.077 0.000 0.275 24 S C 0.701 175.355 174.600 0.091 0.000 1.161 24 S CA -1.258 56.988 58.200 0.077 0.000 0.969 24 S CB 2.314 65.553 63.200 0.065 0.000 1.059 24 S HN -0.058 8.300 8.310 0.080 0.000 0.482 25 L N 3.434 124.717 121.223 0.099 0.000 2.283 25 L HA -0.475 3.939 4.340 0.122 0.000 0.217 25 L C 1.376 178.314 176.870 0.113 0.000 1.104 25 L CA 2.862 57.770 54.840 0.113 0.000 0.772 25 L CB -0.513 41.614 42.059 0.114 0.000 0.899 25 L HN 0.634 8.921 8.230 0.096 0.000 0.439 26 S N -2.227 113.531 115.700 0.095 0.000 2.395 26 S HA -0.223 4.303 4.470 0.094 0.000 0.225 26 S C 1.601 176.256 174.600 0.091 0.000 1.027 26 S CA 2.510 60.763 58.200 0.088 0.000 0.965 26 S CB -0.179 63.062 63.200 0.069 0.000 0.812 26 S HN -0.144 8.161 8.310 0.087 0.056 0.482 27 A N 2.685 125.558 122.820 0.088 0.000 1.872 27 A HA -0.180 4.181 4.320 0.068 0.000 0.214 27 A C 1.910 179.566 177.584 0.121 0.000 1.187 27 A CA 2.718 54.805 52.037 0.084 0.000 0.614 27 A CB -0.436 18.605 19.000 0.069 0.000 0.826 27 A HN 0.261 8.354 8.150 0.085 0.108 0.442 28 L N -3.241 118.075 121.223 0.155 0.000 2.191 28 L HA -0.362 4.148 4.340 0.284 0.000 0.212 28 L C 1.996 179.051 176.870 0.309 0.000 1.103 28 L CA 2.931 57.919 54.840 0.246 0.000 0.769 28 L CB -0.892 41.292 42.059 0.208 0.000 0.908 28 L HN -0.338 7.972 8.230 0.134 0.000 0.438 29 S N -0.189 115.647 115.700 0.226 0.000 2.338 29 S HA -0.347 4.314 4.470 0.318 0.000 0.218 29 S C 1.813 176.527 174.600 0.191 0.000 1.032 29 S CA 3.252 61.596 58.200 0.241 0.000 0.999 29 S CB 0.069 63.379 63.200 0.183 0.000 0.905 29 S HN -0.638 7.656 8.310 0.178 0.123 0.439 30 R N -0.562 120.010 120.500 0.120 0.000 2.189 30 R HA -0.194 4.171 4.340 0.040 0.000 0.218 30 R C 2.728 179.038 176.300 0.018 0.000 1.074 30 R CA 2.034 58.167 56.100 0.055 0.000 0.991 30 R CB -0.614 29.707 30.300 0.036 0.000 0.883 30 R HN -0.782 7.557 8.270 0.114 0.000 0.457 31 Q N -0.938 118.890 119.800 0.047 0.000 2.226 31 Q HA -0.249 4.019 4.340 -0.120 0.000 0.204 31 Q C 1.192 177.020 176.000 -0.286 0.000 0.975 31 Q CA 2.553 58.299 55.803 -0.094 0.000 0.866 31 Q CB 0.044 28.750 28.738 -0.053 0.000 0.915 31 Q HN -0.202 8.015 8.270 0.117 0.122 0.440 32 F N -4.067 115.836 119.950 -0.078 0.000 2.622 32 F HA 0.048 4.490 4.527 -0.142 0.000 0.288 32 F C 0.967 176.534 175.800 -0.388 0.000 1.120 32 F CA 0.814 58.697 58.000 -0.196 0.000 1.423 32 F CB 1.646 40.556 39.000 -0.150 0.000 1.127 32 F HN -0.700 7.640 8.300 0.270 0.122 0.588 33 G N -2.817 105.893 108.800 -0.150 0.000 2.697 33 G HA2 -0.332 3.570 3.960 -0.097 0.000 0.200 33 G HA3 -0.332 3.462 3.960 -0.276 0.000 0.200 33 G C -1.601 173.224 174.900 -0.126 0.000 1.106 33 G CA 0.212 45.195 45.100 -0.195 0.000 0.748 33 G HN -0.148 7.960 8.290 -0.003 0.179 0.503 34 Y N 2.764 123.146 120.300 0.137 0.000 2.865 34 Y HA -0.307 4.262 4.550 0.033 0.000 0.338 34 Y C -0.038 175.903 175.900 0.068 0.000 1.269 34 Y CA -0.428 57.719 58.100 0.079 0.000 1.585 34 Y CB -1.928 36.592 38.460 0.100 0.000 1.224 34 Y HN -0.307 7.327 8.280 -1.076 0.000 0.554 35 A N 4.937 127.861 122.820 0.173 0.000 2.577 35 A HA -0.144 4.228 4.320 0.087 0.000 0.233 35 A C -0.686 176.972 177.584 0.122 0.000 1.076 35 A CA -0.782 51.319 52.037 0.107 0.000 0.767 35 A CB -0.445 18.595 19.000 0.067 0.000 1.017 35 A HN 0.288 8.537 8.150 0.165 0.000 0.511 36 P HA -0.164 4.328 4.420 0.121 0.000 0.219 36 P C 1.019 178.372 177.300 0.089 0.000 1.146 36 P CA 2.254 65.413 63.100 0.098 0.000 0.808 36 P CB -0.241 31.505 31.700 0.076 0.000 0.779 37 T N -4.781 109.813 114.554 0.066 0.000 2.708 37 T HA -0.263 4.116 4.350 0.049 0.000 0.266 37 T C 1.917 176.645 174.700 0.046 0.000 1.037 37 T CA 4.497 66.625 62.100 0.047 0.000 1.146 37 T CB -1.308 67.575 68.868 0.024 0.000 0.865 37 T HN -0.050 8.196 8.240 0.061 0.031 0.435 38 T N 4.800 119.378 114.554 0.040 0.000 2.580 38 T HA -0.357 3.949 4.350 -0.072 0.000 0.265 38 T C 1.801 176.572 174.700 0.119 0.000 1.063 38 T CA 3.970 66.070 62.100 0.000 0.000 1.170 38 T CB -0.607 68.229 68.868 -0.053 0.000 0.863 38 T HN -0.667 7.604 8.240 0.051 0.000 0.418 39 L N 0.164 121.499 121.223 0.187 0.000 2.013 39 L HA -0.438 4.071 4.340 0.281 0.000 0.212 39 L C 2.235 179.196 176.870 0.152 0.000 1.073 39 L CA 2.771 57.738 54.840 0.212 0.000 0.753 39 L CB -1.394 40.782 42.059 0.195 0.000 0.890 39 L HN -0.725 7.619 8.230 0.190 0.000 0.432 40 A N -0.437 122.455 122.820 0.120 0.000 1.845 40 A HA -0.387 3.998 4.320 0.109 0.000 0.215 40 A C 2.085 179.722 177.584 0.087 0.000 1.195 40 A CA 3.183 55.279 52.037 0.100 0.000 0.616 40 A CB -0.707 18.342 19.000 0.081 0.000 0.832 40 A HN -0.092 8.127 8.150 0.115 0.000 0.443 41 N N -1.912 116.830 118.700 0.071 0.000 2.513 41 N HA -0.284 4.484 4.740 0.046 0.000 0.187 41 N C 0.516 176.069 175.510 0.072 0.000 1.056 41 N CA 1.992 55.074 53.050 0.053 0.000 0.907 41 N CB -0.348 38.152 38.487 0.021 0.000 0.954 41 N HN 0.327 8.641 8.380 0.065 0.105 0.445 42 A N -2.515 120.372 122.820 0.112 0.000 2.239 42 A HA -0.090 4.335 4.320 0.176 0.000 0.209 42 A C 0.523 178.083 177.584 -0.040 0.000 1.171 42 A CA 1.219 53.323 52.037 0.112 0.000 0.768 42 A CB -0.653 18.444 19.000 0.161 0.000 0.790 42 A HN -0.620 7.396 8.150 0.125 0.210 0.478 43 L N -5.160 116.064 121.223 0.002 0.000 2.249 43 L HA -0.083 4.206 4.340 -0.085 0.000 0.207 43 L C 0.400 177.245 176.870 -0.041 0.000 1.090 43 L CA 1.273 56.108 54.840 -0.009 0.000 0.802 43 L CB 0.658 42.780 42.059 0.104 0.000 0.947 43 L HN -0.560 7.591 8.230 0.046 0.107 0.453 44 E N -7.013 113.182 120.200 -0.008 0.000 2.606 44 E HA 0.146 4.483 4.350 -0.021 0.000 0.224 44 E C 0.181 176.791 176.600 0.017 0.000 0.930 44 E CA -0.996 55.403 56.400 -0.001 0.000 1.125 44 E CB 1.458 31.171 29.700 0.021 0.000 1.123 44 E HN -0.815 7.553 8.360 0.014 0.000 0.522 45 R N 1.867 122.385 120.500 0.030 0.000 2.560 45 R HA 0.045 4.422 4.340 0.062 0.000 0.270 45 R C -0.505 175.872 176.300 0.129 0.000 1.074 45 R CA -0.480 55.663 56.100 0.071 0.000 1.140 45 R CB 1.178 31.516 30.300 0.062 0.000 1.073 45 R HN -0.476 7.808 8.270 0.024 0.000 0.527 46 H N 4.519 123.596 119.070 0.011 0.000 3.330 46 H HA -0.086 4.461 4.556 -0.014 0.000 0.260 46 H C -0.752 174.661 175.328 0.140 0.000 1.439 46 H CA 0.994 57.056 56.048 0.024 0.000 1.540 46 H CB -0.767 28.998 29.762 0.004 0.000 1.698 46 H HN 0.230 8.633 8.280 0.205 0.000 0.516 47 W N 6.867 128.062 121.300 -0.175 0.000 1.521 47 W HA 0.288 4.850 4.660 -0.164 0.000 0.317 47 W C -2.429 173.961 176.519 -0.215 0.000 1.002 47 W CA -2.021 55.218 57.345 -0.178 0.000 1.040 47 W CB -0.135 29.232 29.460 -0.155 0.000 1.072 47 W HN -0.159 8.011 8.180 -0.016 0.000 0.340 48 P HA -0.259 3.932 4.420 -0.382 0.000 0.223 48 P C 0.401 177.341 177.300 -0.601 0.000 1.144 48 P CA 1.479 64.342 63.100 -0.394 0.000 0.783 48 P CB 0.360 31.934 31.700 -0.210 0.000 0.771 49 K N -2.619 117.226 120.400 -0.925 0.000 2.288 49 K HA -0.149 3.809 4.320 -0.603 0.000 0.201 49 K C 1.817 177.571 176.600 -1.410 0.000 1.048 49 K CA 1.991 57.680 56.287 -0.997 0.000 0.956 49 K CB -0.615 31.403 32.500 -0.802 0.000 0.746 49 K HN 0.079 7.701 8.250 -0.957 0.053 0.461 50 G N -1.631 105.931 108.800 -2.063 0.000 2.421 50 G HA2 -0.152 2.836 3.960 -1.621 0.000 0.217 50 G HA3 -0.152 3.073 3.960 -1.226 0.000 0.217 50 G C 0.791 175.298 174.900 -0.655 0.000 1.143 50 G CA 1.887 46.070 45.100 -1.528 0.000 0.784 50 G HN 0.017 6.862 8.290 -2.163 0.147 0.541 51 E N 1.006 120.859 120.200 -0.578 0.000 2.208 51 E HA -0.409 3.798 4.350 -0.238 0.000 0.193 51 E C 2.068 178.533 176.600 -0.225 0.000 0.988 51 E CA 2.938 59.128 56.400 -0.350 0.000 0.828 51 E CB -0.486 28.927 29.700 -0.479 0.000 0.763 51 E HN -0.699 7.238 8.360 -0.681 0.014 0.478 52 Q N -1.022 118.583 119.800 -0.326 0.000 2.061 52 Q HA -0.304 3.930 4.340 -0.176 0.000 0.204 52 Q C 2.481 178.347 176.000 -0.223 0.000 0.984 52 Q CA 3.440 59.096 55.803 -0.245 0.000 0.846 52 Q CB -0.220 28.351 28.738 -0.279 0.000 0.902 52 Q HN -0.765 7.113 8.270 -0.456 0.118 0.421 53 I N -0.460 119.921 120.570 -0.314 0.000 2.151 53 I HA -0.529 3.415 4.170 -0.376 0.000 0.243 53 I C 2.127 178.163 176.117 -0.136 0.000 1.080 53 I CA 3.778 64.887 61.300 -0.317 0.000 1.339 53 I CB -0.271 37.489 38.000 -0.401 0.000 1.039 53 I HN -0.791 7.169 8.210 -0.417 0.000 0.409 54 I N -1.270 119.250 120.570 -0.083 0.000 2.133 54 I HA -0.556 3.629 4.170 0.026 0.000 0.238 54 I C 1.775 177.884 176.117 -0.013 0.000 1.074 54 I CA 3.907 65.210 61.300 0.005 0.000 1.342 54 I CB -0.209 37.841 38.000 0.085 0.000 1.053 54 I HN -0.947 7.189 8.210 -0.123 0.000 0.404 55 A N -1.558 121.248 122.820 -0.024 0.000 1.978 55 A HA -0.406 3.856 4.320 -0.096 0.000 0.220 55 A C 1.827 179.380 177.584 -0.052 0.000 1.170 55 A CA 3.148 55.148 52.037 -0.060 0.000 0.636 55 A CB -0.835 18.129 19.000 -0.059 0.000 0.810 55 A HN 0.454 8.601 8.150 -0.006 0.000 0.448 56 N N -0.941 117.731 118.700 -0.046 0.000 2.149 56 N HA -0.311 4.414 4.740 -0.024 0.000 0.188 56 N C 2.483 178.001 175.510 0.014 0.000 1.019 56 N CA 2.797 55.836 53.050 -0.018 0.000 0.857 56 N CB -0.485 37.996 38.487 -0.010 0.000 0.997 56 N HN 0.371 8.587 8.380 -0.066 0.124 0.426 57 A N 0.033 122.868 122.820 0.025 0.000 1.933 57 A HA -0.145 4.214 4.320 0.064 0.000 0.218 57 A C 1.172 178.767 177.584 0.020 0.000 1.175 57 A CA 2.498 54.561 52.037 0.044 0.000 0.628 57 A CB -0.480 18.553 19.000 0.056 0.000 0.814 57 A HN -0.359 7.688 8.150 0.015 0.111 0.444 58 L N -4.220 117.000 121.223 -0.006 0.000 2.612 58 L HA 0.051 4.393 4.340 0.003 0.000 0.230 58 L C -0.557 176.304 176.870 -0.015 0.000 1.140 58 L CA -0.544 54.288 54.840 -0.013 0.000 0.896 58 L CB -0.112 41.919 42.059 -0.046 0.000 1.065 58 L HN -0.686 7.415 8.230 -0.019 0.118 0.447 59 E N -5.362 114.832 120.200 -0.011 0.000 2.805 59 E HA -0.399 3.990 4.350 -0.009 -0.044 0.266 59 E C -0.651 175.933 176.600 -0.027 0.000 1.092 59 E CA 1.525 57.918 56.400 -0.012 0.000 0.781 59 E CB -1.497 28.201 29.700 -0.002 0.000 1.379 59 E HN -0.169 7.956 8.360 -0.004 0.232 0.433 60 T N -0.666 113.862 114.554 -0.044 0.000 2.819 60 T HA 0.182 4.505 4.350 -0.046 0.000 0.271 60 T C -1.626 173.028 174.700 -0.077 0.000 0.986 60 T CA -1.847 60.217 62.100 -0.059 0.000 0.989 60 T CB 2.037 70.860 68.868 -0.075 0.000 1.396 60 T HN -0.503 7.652 8.240 -0.048 0.056 0.597 61 K N 0.112 120.457 120.400 -0.091 0.000 2.156 61 K HA 0.417 4.672 4.320 -0.108 0.000 0.254 61 K C -0.468 176.063 176.600 -0.114 0.000 0.950 61 K CA -2.994 53.227 56.287 -0.110 0.000 0.849 61 K CB -0.045 32.383 32.500 -0.119 0.000 1.100 61 K HN -0.003 8.195 8.250 -0.087 0.000 0.434 62 P HA -0.220 4.266 4.420 0.110 0.000 0.219 62 P C 0.584 177.925 177.300 0.070 0.000 1.146 62 P CA 1.998 65.127 63.100 0.047 0.000 0.808 62 P CB 0.126 31.846 31.700 0.035 0.000 0.779 63 E N -3.906 116.221 120.200 -0.122 0.000 2.401 63 E HA -0.237 4.188 4.350 0.125 0.000 0.199 63 E C 1.527 178.140 176.600 0.021 0.000 1.023 63 E CA 2.267 58.634 56.400 -0.055 0.000 0.859 63 E CB -1.054 28.533 29.700 -0.189 0.000 0.780 63 E HN 0.466 8.661 8.360 -0.220 0.033 0.523 64 V N -1.469 118.401 119.914 -0.073 0.000 2.825 64 V HA -0.231 3.893 4.120 0.008 0.000 0.246 64 V C 0.702 176.605 176.094 -0.319 0.000 1.068 64 V CA 3.232 65.471 62.300 -0.101 0.000 1.088 64 V CB 0.146 31.895 31.823 -0.123 0.000 0.733 64 V HN -0.042 7.892 8.190 -0.105 0.194 0.468 65 I N -1.347 118.812 120.570 -0.684 0.000 3.030 65 I HA -0.144 2.304 4.170 -2.870 0.000 0.270 65 I C -0.600 174.816 176.117 -1.170 0.000 1.211 65 I CA 3.209 63.494 61.300 -1.692 0.000 1.479 65 I CB 1.040 37.837 38.000 -2.004 0.000 1.105 65 I HN -0.733 7.123 8.210 -0.423 0.100 0.447 66 W N -2.557 118.691 121.300 -0.086 0.000 2.104 66 W HA 0.510 5.230 4.660 0.099 0.000 0.291 66 W C -2.270 174.346 176.519 0.162 0.000 0.936 66 W CA -2.058 55.331 57.345 0.072 0.000 1.856 66 W CB 0.177 29.674 29.460 0.060 0.000 2.036 66 W HN -0.258 7.967 8.180 0.075 0.000 0.393 67 P HA -0.022 4.647 4.420 0.264 -0.091 0.218 67 P C 1.087 178.506 177.300 0.198 0.000 1.152 67 P CA 1.346 64.584 63.100 0.231 0.000 0.826 67 P CB 0.699 32.500 31.700 0.168 0.000 0.790 68 S N -3.688 112.114 115.700 0.169 0.000 2.555 68 S HA -0.176 4.352 4.470 0.096 0.000 0.230 68 S C 0.671 175.312 174.600 0.069 0.000 0.978 68 S CA 1.261 59.528 58.200 0.112 0.000 0.934 68 S CB -0.523 62.739 63.200 0.104 0.000 0.766 68 S HN -0.337 8.085 8.310 0.187 0.000 0.533 69 R N -1.264 119.269 120.500 0.055 0.000 2.237 69 R HA -0.003 4.271 4.340 -0.110 0.000 0.195 69 R C -0.560 175.547 176.300 -0.321 0.000 0.956 69 R CA -0.094 55.917 56.100 -0.148 0.000 1.029 69 R CB 1.169 31.331 30.300 -0.230 0.000 0.972 69 R HN -0.754 7.533 8.270 0.149 0.073 0.493 70 Y N -0.972 119.366 120.300 0.063 0.000 2.331 70 Y HA 0.042 4.601 4.550 0.016 0.000 0.338 70 Y C -0.923 174.998 175.900 0.035 0.000 0.976 70 Y CA -0.046 58.075 58.100 0.035 0.000 1.137 70 Y CB 0.765 39.246 38.460 0.035 0.000 1.172 70 Y HN -0.891 7.369 8.280 0.156 0.114 0.478 71 Q N 4.323 124.219 119.800 0.159 0.000 1.921 71 Q HA -0.032 4.372 4.340 0.107 0.000 0.192 71 Q C -0.477 175.570 176.000 0.079 0.000 0.755 71 Q CA 0.225 56.088 55.803 0.101 0.000 0.904 71 Q CB 0.945 29.722 28.738 0.065 0.000 1.222 71 Q HN 0.296 8.653 8.270 0.145 0.000 0.417 72 A N -0.387 122.488 122.820 0.090 0.000 2.263 72 A HA -0.035 4.313 4.320 0.047 0.000 0.205 72 A C -0.155 177.459 177.584 0.050 0.000 1.226 72 A CA 0.745 52.819 52.037 0.063 0.000 0.810 72 A CB -0.449 18.592 19.000 0.067 0.000 0.784 72 A HN 0.068 8.294 8.150 0.127 0.000 0.486 73 G N -2.165 106.666 108.800 0.053 0.000 2.964 73 G HA2 -0.337 3.644 3.960 0.034 0.000 0.229 73 G HA3 -0.337 3.640 3.960 0.027 0.000 0.229 73 G C -0.769 174.148 174.900 0.028 0.000 1.395 73 G CA -0.275 44.846 45.100 0.035 0.000 1.060 73 G HN -0.151 8.026 8.290 0.066 0.152 0.568 74 E N 0.000 120.208 120.200 0.013 0.000 0.000 74 E HA 0.000 4.347 4.350 -0.005 0.000 0.000 74 E CA 0.000 56.397 56.400 -0.004 0.000 0.000 74 E CB 0.000 29.695 29.700 -0.009 0.000 0.000 74 E HN 0.000 8.368 8.360 0.013 0.000 0.000