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 1hpk_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKTGNGKNYR GTMSKTKNGI TcQKWSSTSP HRPRFSPATH PSEGLEENYc DATA SEQUENCE RNPDNDPQGP WcYTTDPEKR YDYcDILEc 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 4.530 4.570 -0.066 0.000 0.325 1 c C 0.000 174.102 174.090 0.020 0.000 1.270 1 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 1 c CB 0.000 42.500 42.510 -0.016 0.000 2.134 2 K N 0.796 121.211 120.400 0.024 0.000 2.319 2 K HA 0.204 4.593 4.320 0.115 0.000 0.237 2 K C -0.446 176.197 176.600 0.072 0.000 1.113 2 K CA -0.565 55.766 56.287 0.073 0.000 1.072 2 K CB -1.147 31.390 32.500 0.062 0.000 1.734 2 K HN 0.263 8.511 8.250 -0.003 0.000 0.429 3 T N 4.051 118.658 114.554 0.088 0.000 3.609 3 T HA -0.117 4.247 4.350 0.022 0.000 0.245 3 T C -0.614 174.098 174.700 0.019 0.000 0.980 3 T CA 0.289 62.413 62.100 0.040 0.000 0.940 3 T CB -1.453 67.431 68.868 0.028 0.000 1.105 3 T HN 0.140 8.454 8.240 0.122 0.000 0.627 4 G N 0.148 108.985 108.800 0.062 0.000 2.952 4 G HA2 -0.191 3.793 3.960 0.040 0.000 0.431 4 G HA3 -0.191 3.836 3.960 -0.010 -0.073 0.431 4 G C -0.828 174.166 174.900 0.156 0.000 1.325 4 G CA -0.499 44.634 45.100 0.055 0.000 1.146 4 G HN -0.362 7.779 8.290 0.081 0.198 0.581 5 N N 6.082 124.862 118.700 0.132 0.000 3.193 5 N HA -0.209 4.650 4.740 0.198 0.000 0.312 5 N C -0.280 175.344 175.510 0.190 0.000 1.261 5 N CA -0.401 52.748 53.050 0.166 0.000 1.208 5 N CB -1.651 36.909 38.487 0.122 0.000 1.471 5 N HN 0.407 8.843 8.380 0.093 0.000 0.548 6 G N -2.207 106.763 108.800 0.282 0.000 2.468 6 G HA2 -0.181 4.034 3.960 0.425 0.000 0.143 6 G HA3 -0.181 3.904 3.960 0.208 0.000 0.143 6 G C -1.222 173.795 174.900 0.196 0.000 1.065 6 G CA 0.068 45.345 45.100 0.295 0.000 0.776 6 G HN 0.456 8.873 8.290 0.367 0.093 0.486 7 K N -2.031 118.431 120.400 0.102 0.000 3.080 7 K HA -0.001 4.294 4.320 -0.041 0.000 0.200 7 K C -2.139 174.192 176.600 -0.448 0.000 1.741 7 K CA 0.420 56.645 56.287 -0.104 0.000 1.386 7 K CB 1.737 34.205 32.500 -0.052 0.000 2.059 7 K HN -0.430 7.931 8.250 0.185 0.000 0.612 8 N N -1.485 116.815 118.700 -0.666 0.000 2.331 8 N HA 0.188 4.299 4.740 -1.048 0.000 0.280 8 N C -2.086 172.915 175.510 -0.848 0.000 1.155 8 N CA -0.058 52.480 53.050 -0.854 0.000 0.822 8 N CB 3.101 41.393 38.487 -0.324 0.000 1.619 8 N HN -0.604 7.548 8.380 -0.381 0.000 0.476 9 Y N -4.144 116.169 120.300 0.022 0.000 2.891 9 Y HA 0.229 4.775 4.550 -0.006 0.000 0.361 9 Y C -2.357 173.535 175.900 -0.014 0.000 1.255 9 Y CA -0.252 57.848 58.100 -0.001 0.000 1.103 9 Y CB 0.048 38.505 38.460 -0.005 0.000 1.454 9 Y HN 0.025 7.961 8.280 -0.574 0.000 0.449 10 R N -1.150 119.470 120.500 0.199 0.000 3.718 10 R HA 0.092 4.502 4.340 0.117 0.000 0.136 10 R C 1.433 177.730 176.300 -0.005 0.000 0.698 10 R CA 1.116 57.269 56.100 0.087 0.000 1.110 10 R CB 1.140 31.465 30.300 0.042 0.000 1.594 10 R HN 0.221 8.595 8.270 0.172 0.000 0.490 11 G N -0.404 108.376 108.800 -0.032 0.000 2.807 11 G HA2 -0.169 3.737 3.960 -0.090 0.000 0.207 11 G HA3 -0.169 3.890 3.960 -0.079 -0.146 0.207 11 G C 0.186 174.961 174.900 -0.209 0.000 1.151 11 G CA 1.053 46.095 45.100 -0.096 0.000 0.800 11 G HN 0.250 8.539 8.290 -0.000 0.000 0.523 12 T N 1.214 115.593 114.554 -0.291 0.000 3.118 12 T HA -0.199 3.774 4.350 -0.628 0.000 0.260 12 T C 0.902 175.105 174.700 -0.829 0.000 1.139 12 T CA 0.858 62.551 62.100 -0.678 0.000 1.085 12 T CB -0.609 67.698 68.868 -0.935 0.000 0.934 12 T HN -0.345 7.647 8.240 -0.169 0.147 0.518 13 M N 0.277 119.634 119.600 -0.405 0.000 2.800 13 M HA -0.395 3.987 4.480 -0.164 0.000 0.271 13 M C -0.871 175.253 176.300 -0.294 0.000 1.059 13 M CA 4.431 59.580 55.300 -0.253 0.000 1.071 13 M CB 0.473 32.995 32.600 -0.131 0.000 1.227 13 M HN -0.670 7.384 8.290 -0.269 0.075 0.505 14 S N -7.876 107.670 115.700 -0.257 0.000 3.040 14 S HA 0.100 4.377 4.470 -0.321 0.000 0.135 14 S C -1.627 172.852 174.600 -0.202 0.000 0.857 14 S CA -0.397 57.651 58.200 -0.253 0.000 0.850 14 S CB -0.831 62.243 63.200 -0.209 0.000 1.514 14 S HN -0.137 8.042 8.310 -0.219 0.000 0.622 15 K N 1.505 121.787 120.400 -0.197 0.000 2.464 15 K HA 0.542 4.916 4.320 -0.138 -0.136 0.253 15 K C -0.822 175.691 176.600 -0.145 0.000 0.933 15 K CA -1.478 54.720 56.287 -0.148 0.000 0.801 15 K CB 3.904 36.334 32.500 -0.117 0.000 1.271 15 K HN -0.720 7.391 8.250 -0.232 0.000 0.430 16 T N 2.622 117.099 114.554 -0.127 0.000 2.788 16 T HA 0.150 4.556 4.350 -0.135 -0.138 0.287 16 T C 1.694 176.340 174.700 -0.090 0.000 1.007 16 T CA -0.765 61.260 62.100 -0.126 0.000 1.005 16 T CB 0.683 69.464 68.868 -0.145 0.000 1.012 16 T HN 0.577 8.654 8.240 -0.119 0.091 0.530 17 K N 1.902 122.263 120.400 -0.065 0.000 2.159 17 K HA -0.546 3.943 4.320 0.047 -0.141 0.217 17 K C 1.329 177.917 176.600 -0.021 0.000 1.048 17 K CA 3.715 60.004 56.287 0.003 0.000 0.941 17 K CB -0.129 32.391 32.500 0.034 0.000 0.738 17 K HN 0.688 9.043 8.250 -0.095 -0.162 0.469 18 N N -3.843 114.829 118.700 -0.045 0.000 2.258 18 N HA -0.128 4.595 4.740 -0.028 0.000 0.183 18 N C -0.683 174.799 175.510 -0.047 0.000 1.029 18 N CA 1.672 54.698 53.050 -0.040 0.000 0.857 18 N CB 0.859 39.319 38.487 -0.046 0.000 1.008 18 N HN 0.118 8.443 8.380 -0.066 0.016 0.433 19 G N -3.601 105.162 108.800 -0.062 0.000 4.495 19 G HA2 -0.030 3.900 3.960 -0.073 0.000 0.223 19 G HA3 -0.030 3.896 3.960 -0.056 0.000 0.223 19 G C -1.672 173.183 174.900 -0.075 0.000 0.843 19 G CA -0.466 44.594 45.100 -0.066 0.000 1.235 19 G HN -0.168 8.080 8.290 -0.069 0.000 0.745 20 I N 2.018 122.538 120.570 -0.085 0.000 2.363 20 I HA -0.133 3.992 4.170 -0.075 0.000 0.292 20 I C -0.711 175.347 176.117 -0.099 0.000 1.075 20 I CA -0.350 60.898 61.300 -0.087 0.000 1.333 20 I CB 0.579 38.523 38.000 -0.093 0.000 1.415 20 I HN -0.779 7.394 8.210 -0.089 -0.017 0.502 21 T N 8.604 123.103 114.554 -0.091 0.000 2.500 21 T HA -0.350 4.130 4.350 -0.113 -0.197 0.241 21 T C 0.840 175.467 174.700 -0.121 0.000 1.075 21 T CA 2.087 64.125 62.100 -0.103 0.000 1.323 21 T CB -1.296 67.521 68.868 -0.084 0.000 1.061 21 T HN 0.202 8.395 8.240 -0.079 0.000 0.498 22 c N 6.145 124.649 118.600 -0.159 0.000 2.911 22 c HA -0.113 4.449 4.570 -0.135 -0.073 0.246 22 c C 0.918 174.885 174.090 -0.204 0.000 1.912 22 c CA 1.183 57.398 56.329 -0.190 0.000 1.819 22 c CB 0.335 42.676 42.510 -0.282 0.000 1.940 22 c HN 0.520 8.573 8.230 -0.170 0.075 0.604 23 Q N 0.604 120.219 119.800 -0.308 0.000 2.823 23 Q HA 0.199 4.442 4.340 -0.163 0.000 0.230 23 Q C -0.646 175.060 176.000 -0.491 0.000 1.026 23 Q CA -0.668 54.970 55.803 -0.274 0.000 0.940 23 Q CB 1.680 30.362 28.738 -0.093 0.000 1.382 23 Q HN -0.083 7.936 8.270 -0.418 0.000 0.502 24 K N -2.823 117.384 120.400 -0.322 0.000 2.438 24 K HA 0.254 4.292 4.320 -0.502 -0.019 0.205 24 K C -0.520 175.998 176.600 -0.138 0.000 1.033 24 K CA -0.749 55.341 56.287 -0.328 0.000 1.089 24 K CB 0.231 32.659 32.500 -0.120 0.000 0.857 24 K HN 0.378 8.543 8.250 -0.142 0.000 0.522 25 W N -4.943 116.387 121.300 0.050 0.000 4.543 25 W HA -0.236 4.473 4.660 0.082 0.000 0.375 25 W C -0.743 175.810 176.519 0.057 0.000 1.434 25 W CA -0.526 56.855 57.345 0.060 0.000 0.818 25 W CB -2.729 26.758 29.460 0.045 0.000 2.575 25 W HN -0.100 7.936 8.180 -0.115 0.075 1.345 26 S N -1.581 114.260 115.700 0.236 0.000 2.310 26 S HA -0.108 4.445 4.470 0.138 0.000 0.201 26 S C -0.006 174.678 174.600 0.140 0.000 1.032 26 S CA 2.134 60.425 58.200 0.150 0.000 0.993 26 S CB 1.107 64.367 63.200 0.100 0.000 0.970 26 S HN 0.176 8.609 8.310 0.203 0.000 0.446 27 S N -5.367 110.409 115.700 0.125 0.000 2.701 27 S HA 0.176 5.010 4.470 0.093 -0.308 0.267 27 S C -1.186 173.436 174.600 0.037 0.000 1.034 27 S CA 0.014 58.263 58.200 0.081 0.000 0.867 27 S CB 2.132 65.365 63.200 0.054 0.000 1.123 27 S HN -0.401 7.989 8.310 0.133 0.000 0.470 28 T N 3.619 118.162 114.554 -0.020 0.000 3.025 28 T HA -0.319 3.970 4.350 -0.233 -0.078 0.270 28 T C 1.698 176.362 174.700 -0.060 0.000 1.126 28 T CA 2.958 64.992 62.100 -0.109 0.000 1.105 28 T CB -0.110 68.695 68.868 -0.105 0.000 0.884 28 T HN 0.286 8.521 8.240 -0.009 0.000 0.522 29 S N 2.225 117.919 115.700 -0.010 0.000 2.338 29 S HA -0.103 4.365 4.470 -0.004 0.000 0.218 29 S C -0.391 174.225 174.600 0.026 0.000 1.032 29 S CA 2.427 60.631 58.200 0.006 0.000 0.999 29 S CB -1.818 61.391 63.200 0.014 0.000 0.905 29 S HN 0.275 8.534 8.310 0.003 0.054 0.439 30 P HA -0.032 4.431 4.420 0.071 0.000 0.208 30 P C -0.307 177.075 177.300 0.137 0.000 1.203 30 P CA 1.128 64.277 63.100 0.082 0.000 0.920 30 P CB 0.728 32.478 31.700 0.084 0.000 0.769 31 H N -3.685 115.426 119.070 0.068 0.000 3.179 31 H HA 0.002 4.613 4.556 0.092 0.000 0.301 31 H C -2.563 172.844 175.328 0.131 0.000 1.382 31 H CA 0.918 57.022 56.048 0.093 0.000 1.605 31 H CB 1.205 31.019 29.762 0.087 0.000 2.343 31 H HN -0.047 8.313 8.280 0.133 0.000 0.372 32 R N 3.470 124.003 120.500 0.055 0.000 5.589 32 R HA 0.136 4.745 4.340 0.448 0.000 0.242 32 R C -2.768 173.594 176.300 0.104 0.000 0.936 32 R CA -0.262 55.988 56.100 0.251 0.000 1.469 32 R CB 2.710 33.164 30.300 0.257 0.000 1.190 32 R HN -0.195 7.888 8.270 -0.312 0.000 0.721 33 P HA 0.038 4.428 4.420 -0.050 0.000 0.300 33 P C -0.618 176.705 177.300 0.038 0.000 1.294 33 P CA -0.225 62.868 63.100 -0.013 0.000 0.757 33 P CB 1.034 32.650 31.700 -0.141 0.000 1.377 34 R N -2.544 117.956 120.500 -0.001 0.000 2.903 34 R HA 0.220 4.581 4.340 0.035 0.000 0.363 34 R C -1.312 174.978 176.300 -0.017 0.000 1.161 34 R CA -1.664 54.436 56.100 0.000 0.000 1.109 34 R CB -1.184 29.093 30.300 -0.039 0.000 1.399 34 R HN 0.092 8.334 8.270 -0.047 0.000 0.587 35 F N 0.197 120.053 119.950 -0.157 0.000 2.429 35 F HA -0.090 4.294 4.527 -0.238 0.000 0.348 35 F C -0.593 175.041 175.800 -0.275 0.000 1.109 35 F CA 0.975 58.829 58.000 -0.243 0.000 1.232 35 F CB 0.860 39.685 39.000 -0.290 0.000 1.157 35 F HN -0.432 7.898 8.300 0.165 0.070 0.564 36 S N 1.047 116.707 115.700 -0.067 0.000 4.530 36 S HA -0.070 4.411 4.470 0.018 0.000 0.055 36 S C -2.267 172.178 174.600 -0.257 0.000 0.852 36 S CA 0.126 58.273 58.200 -0.088 0.000 1.039 36 S CB -0.209 62.958 63.200 -0.055 0.000 0.509 36 S HN 0.379 8.387 8.310 -0.503 0.000 0.791 37 P HA 0.031 4.323 4.420 -0.214 0.000 0.268 37 P C -0.976 176.116 177.300 -0.347 0.000 1.208 37 P CA 0.031 62.904 63.100 -0.379 0.000 0.777 37 P CB 0.496 31.975 31.700 -0.369 0.000 0.875 38 A N -0.964 121.775 122.820 -0.134 0.000 2.238 38 A HA -0.021 4.272 4.320 -0.045 0.000 0.210 38 A C 0.468 178.079 177.584 0.046 0.000 1.179 38 A CA 0.730 52.742 52.037 -0.041 0.000 0.827 38 A CB 0.578 19.566 19.000 -0.021 0.000 0.856 38 A HN 0.046 8.134 8.150 -0.102 0.000 0.488 39 T N -1.892 112.721 114.554 0.099 0.000 3.439 39 T HA -0.111 4.279 4.350 0.066 0.000 0.251 39 T C -0.600 174.223 174.700 0.205 0.000 1.108 39 T CA 1.003 63.180 62.100 0.128 0.000 0.982 39 T CB -0.774 68.141 68.868 0.077 0.000 1.024 39 T HN -0.480 7.739 8.240 0.053 0.053 0.573 40 H N 1.913 120.955 119.070 -0.046 0.000 2.502 40 H HA 0.331 4.859 4.556 -0.046 0.000 0.338 40 H C -1.102 174.240 175.328 0.023 0.000 1.155 40 H CA -2.039 53.994 56.048 -0.025 0.000 1.237 40 H CB 0.481 30.232 29.762 -0.018 0.000 1.534 40 H HN -0.638 7.645 8.280 0.277 0.163 0.523 41 P HA -0.226 4.233 4.420 0.066 0.000 0.217 41 P C -0.800 176.573 177.300 0.122 0.000 1.158 41 P CA 2.014 65.171 63.100 0.096 0.000 0.887 41 P CB 0.740 32.497 31.700 0.095 0.000 0.792 42 S N -6.206 109.595 115.700 0.168 0.000 3.642 42 S HA 0.018 4.558 4.470 0.117 0.000 0.312 42 S C -2.359 172.344 174.600 0.172 0.000 1.117 42 S CA -1.046 57.245 58.200 0.151 0.000 1.104 42 S CB 1.300 64.591 63.200 0.153 0.000 1.397 42 S HN -0.712 7.726 8.310 0.213 -0.000 0.756 43 E N -2.372 117.914 120.200 0.144 0.000 3.432 43 E HA 0.104 4.569 4.350 0.192 0.000 0.228 43 E C -1.167 175.467 176.600 0.057 0.000 1.063 43 E CA -0.115 56.357 56.400 0.121 0.000 1.389 43 E CB -0.030 29.711 29.700 0.067 0.000 1.172 43 E HN 0.048 8.485 8.360 0.128 0.000 0.383 44 G N -0.606 108.238 108.800 0.073 0.000 3.295 44 G HA2 -0.037 3.883 3.960 -0.068 0.000 0.231 44 G HA3 -0.037 3.943 3.960 0.032 0.000 0.231 44 G C 0.140 175.014 174.900 -0.044 0.000 1.277 44 G CA -0.575 44.518 45.100 -0.011 0.000 1.013 44 G HN -0.029 8.339 8.290 0.129 0.000 0.509 45 L N 0.812 122.026 121.223 -0.015 0.000 2.511 45 L HA -0.086 4.442 4.340 0.313 0.000 0.239 45 L C -0.988 176.042 176.870 0.267 0.000 1.400 45 L CA -0.461 54.398 54.840 0.030 0.000 1.226 45 L CB -1.647 40.074 42.059 -0.563 0.000 1.475 45 L HN -0.141 7.924 8.230 -0.017 0.155 0.428 46 E N 1.132 121.359 120.200 0.045 0.000 2.166 46 E HA -0.100 4.267 4.350 0.030 0.000 0.279 46 E C 0.193 176.876 176.600 0.138 0.000 1.095 46 E CA 0.091 56.459 56.400 -0.053 0.000 0.888 46 E CB 0.504 29.904 29.700 -0.500 0.000 1.041 46 E HN 0.173 8.294 8.360 -0.273 0.074 0.414 47 E N 4.265 124.598 120.200 0.221 0.000 4.109 47 E HA -0.459 3.963 4.350 0.120 0.000 0.206 47 E C -0.950 175.328 176.600 -0.538 0.000 1.281 47 E CA 3.123 59.536 56.400 0.022 0.000 2.179 47 E CB -0.822 28.859 29.700 -0.031 0.000 1.884 47 E HN 0.516 9.032 8.360 0.261 0.000 0.280 48 N N 0.161 118.612 118.700 -0.415 0.000 2.762 48 N HA 0.142 4.046 4.740 -1.548 -0.092 0.252 48 N C -2.112 173.239 175.510 -0.265 0.000 1.269 48 N CA -1.218 51.395 53.050 -0.727 0.000 0.799 48 N CB 0.056 38.305 38.487 -0.397 0.000 1.173 48 N HN 0.241 8.529 8.380 -0.104 0.030 0.516 49 Y N -0.542 119.524 120.300 -0.390 0.000 2.773 49 Y HA 0.362 4.965 4.550 -0.180 -0.161 0.323 49 Y C -1.470 174.397 175.900 -0.055 0.000 1.183 49 Y CA -1.026 57.033 58.100 -0.067 0.000 1.144 49 Y CB 4.086 42.618 38.460 0.120 0.000 1.340 49 Y HN -0.489 7.653 8.280 -0.231 0.000 0.531 50 c N -1.039 117.418 118.600 -0.239 0.000 2.522 50 c HA 0.663 5.026 4.570 -0.615 -0.162 0.344 50 c C -1.271 172.654 174.090 -0.275 0.000 1.104 50 c CA -1.338 54.757 56.329 -0.390 0.000 1.317 50 c CB 0.789 43.081 42.510 -0.362 0.000 1.896 50 c HN 0.138 8.056 8.230 -0.520 0.000 0.443 51 R N 1.591 121.930 120.500 -0.268 0.000 3.407 51 R HA 0.389 4.746 4.340 0.028 0.000 0.249 51 R C -2.408 174.078 176.300 0.311 0.000 1.359 51 R CA -1.676 54.453 56.100 0.047 0.000 1.012 51 R CB 3.334 33.724 30.300 0.150 0.000 1.511 51 R HN -0.158 7.719 8.270 -0.654 0.000 0.474 52 N N -1.560 117.399 118.700 0.431 0.000 2.588 52 N HA 0.357 5.580 4.740 0.805 0.000 0.298 52 N C -1.544 174.223 175.510 0.429 0.000 1.718 52 N CA -1.673 51.691 53.050 0.525 0.000 0.888 52 N CB 0.955 39.633 38.487 0.318 0.000 1.389 52 N HN 0.209 8.785 8.380 0.327 0.000 0.491 53 P HA 0.011 4.627 4.420 0.327 0.000 0.242 53 P C -1.596 175.909 177.300 0.341 0.000 1.197 53 P CA 0.926 64.317 63.100 0.486 0.000 0.765 53 P CB 0.296 32.393 31.700 0.661 0.000 0.936 54 D N -3.554 116.985 120.400 0.232 0.000 2.855 54 D HA -0.038 4.403 4.640 -0.332 0.000 0.257 54 D C -0.682 175.552 176.300 -0.111 0.000 1.542 54 D CA 0.749 54.676 54.000 -0.121 0.000 1.164 54 D CB 1.163 41.792 40.800 -0.285 0.000 1.004 54 D HN -0.312 8.164 8.370 0.343 0.099 0.293 55 N N -1.180 117.492 118.700 -0.047 0.000 3.409 55 N HA 0.006 4.762 4.740 0.026 0.000 0.169 55 N C -2.334 173.224 175.510 0.079 0.000 1.443 55 N CA 0.534 53.587 53.050 0.006 0.000 0.933 55 N CB 0.790 39.252 38.487 -0.042 0.000 1.669 55 N HN -0.077 8.261 8.380 -0.070 0.000 0.640 56 D N 1.130 121.625 120.400 0.158 0.000 2.846 56 D HA 0.465 5.221 4.640 0.193 0.000 0.279 56 D C -1.136 175.263 176.300 0.166 0.000 1.222 56 D CA -1.760 52.379 54.000 0.231 0.000 0.769 56 D CB 1.749 42.816 40.800 0.446 0.000 1.299 56 D HN -0.393 8.240 8.370 0.171 -0.160 0.537 57 P HA -0.118 4.423 4.420 0.066 -0.082 0.220 57 P C 0.429 177.715 177.300 -0.024 0.000 1.148 57 P CA 1.278 64.406 63.100 0.046 0.000 0.803 57 P CB 0.667 32.388 31.700 0.036 0.000 0.782 58 Q N -3.207 116.560 119.800 -0.055 0.000 2.197 58 Q HA -0.233 4.035 4.340 -0.119 0.000 0.207 58 Q C 0.575 176.330 176.000 -0.409 0.000 0.984 58 Q CA 1.042 56.737 55.803 -0.181 0.000 0.869 58 Q CB -0.320 28.329 28.738 -0.148 0.000 0.906 58 Q HN 0.334 8.583 8.270 0.006 0.025 0.426 59 G N -2.419 106.086 108.800 -0.492 0.000 2.596 59 G HA2 0.132 3.927 3.960 -0.274 0.000 0.296 59 G HA3 0.132 3.424 3.960 -1.114 0.000 0.296 59 G C -3.414 171.459 174.900 -0.045 0.000 1.513 59 G CA -0.748 44.023 45.100 -0.549 0.000 0.851 59 G HN -0.705 7.302 8.290 -0.258 0.128 0.548 60 P HA 0.024 4.760 4.420 0.299 -0.137 0.264 60 P C -0.557 176.909 177.300 0.277 0.000 1.229 60 P CA -0.560 62.657 63.100 0.195 0.000 0.780 60 P CB -0.034 31.686 31.700 0.033 0.000 0.808 61 W N 2.204 123.730 121.300 0.376 0.000 2.086 61 W HA 0.047 4.990 4.660 0.271 -0.121 0.355 61 W C -2.287 174.392 176.519 0.267 0.000 1.313 61 W CA -2.318 55.228 57.345 0.335 0.000 1.358 61 W CB 0.378 30.063 29.460 0.375 0.000 1.166 61 W HN -0.230 8.452 8.180 0.837 0.000 0.630 62 c N 0.256 118.798 118.600 -0.097 0.000 3.274 62 c HA 0.162 4.128 4.570 -1.006 0.000 0.415 62 c C -1.930 172.376 174.090 0.359 0.000 1.009 62 c CA -0.047 56.112 56.329 -0.283 0.000 1.163 62 c CB 1.729 44.053 42.510 -0.310 0.000 1.549 62 c HN -0.009 8.455 8.230 0.390 0.000 0.599 63 Y N 3.423 123.924 120.300 0.336 0.000 2.453 63 Y HA 0.879 5.724 4.550 0.389 -0.062 0.344 63 Y C -0.281 175.699 175.900 0.133 0.000 1.323 63 Y CA -1.110 57.207 58.100 0.361 0.000 1.526 63 Y CB 2.830 41.590 38.460 0.499 0.000 1.603 63 Y HN 0.428 9.198 8.280 0.816 0.000 0.563 64 T N -4.956 109.742 114.554 0.239 0.000 2.843 64 T HA 0.271 4.623 4.350 -0.001 -0.003 0.302 64 T C 0.901 175.644 174.700 0.073 0.000 1.232 64 T CA -2.030 60.103 62.100 0.055 0.000 1.009 64 T CB 2.580 71.424 68.868 -0.040 0.000 1.254 64 T HN 0.186 8.544 8.240 0.308 0.067 0.504 65 T N 0.033 114.599 114.554 0.020 0.000 3.288 65 T HA -0.117 4.437 4.350 0.120 -0.132 0.267 65 T C -0.233 174.478 174.700 0.017 0.000 1.201 65 T CA 1.804 63.934 62.100 0.050 0.000 1.036 65 T CB -0.572 68.299 68.868 0.006 0.000 0.891 65 T HN 0.338 8.562 8.240 -0.027 0.000 0.571 66 D N -1.100 119.213 120.400 -0.145 0.000 2.663 66 D HA 0.318 4.848 4.640 -0.184 0.000 0.233 66 D C -2.131 173.740 176.300 -0.716 0.000 1.240 66 D CA -1.400 52.413 54.000 -0.312 0.000 0.774 66 D CB 3.390 44.110 40.800 -0.133 0.000 1.443 66 D HN -0.751 7.398 8.370 -0.140 0.137 0.441 67 P HA -0.277 3.896 4.420 -0.411 0.000 0.205 67 P C 0.988 178.193 177.300 -0.157 0.000 1.193 67 P CA 2.291 65.190 63.100 -0.334 0.000 0.929 67 P CB 0.657 32.367 31.700 0.018 0.000 0.772 68 E N -1.385 118.765 120.200 -0.083 0.000 2.271 68 E HA -0.359 3.976 4.350 -0.025 0.000 0.209 68 E C -0.104 176.458 176.600 -0.063 0.000 1.046 68 E CA 2.616 58.986 56.400 -0.050 0.000 0.840 68 E CB -0.644 29.032 29.700 -0.040 0.000 0.738 68 E HN 0.656 8.978 8.360 -0.064 0.000 0.470 69 K N -6.943 113.394 120.400 -0.103 0.000 3.237 69 K HA 0.276 4.549 4.320 -0.077 0.000 0.197 69 K C -0.829 175.694 176.600 -0.127 0.000 1.133 69 K CA -1.015 55.213 56.287 -0.099 0.000 0.944 69 K CB -1.141 31.304 32.500 -0.093 0.000 0.952 69 K HN -0.369 7.745 8.250 -0.141 0.051 0.515 70 R N -1.205 119.217 120.500 -0.130 0.000 2.153 70 R HA -0.176 4.181 4.340 -0.163 -0.115 0.218 70 R C -1.162 175.010 176.300 -0.213 0.000 1.072 70 R CA 2.662 58.672 56.100 -0.149 0.000 0.990 70 R CB 1.103 31.352 30.300 -0.084 0.000 0.889 70 R HN 0.431 8.612 8.270 -0.091 0.035 0.452 71 Y N -5.622 114.389 120.300 -0.481 0.000 2.852 71 Y HA 0.686 5.179 4.550 -0.332 -0.142 0.350 71 Y C -2.645 173.056 175.900 -0.332 0.000 1.272 71 Y CA -2.091 55.694 58.100 -0.524 0.000 1.086 71 Y CB 2.099 39.828 38.460 -1.218 0.000 1.408 71 Y HN -0.788 7.532 8.280 0.065 0.000 0.447 72 D N -2.699 117.228 120.400 -0.788 0.000 3.047 72 D HA -0.033 3.686 4.640 -1.536 0.000 0.310 72 D C -2.730 173.187 176.300 -0.638 0.000 1.232 72 D CA -0.166 53.230 54.000 -1.007 0.000 0.709 72 D CB 1.254 41.659 40.800 -0.658 0.000 1.284 72 D HN -0.278 7.914 8.370 -0.298 0.000 0.458 73 Y N -2.408 117.813 120.300 -0.130 0.000 2.414 73 Y HA 0.222 4.914 4.550 -0.018 -0.153 0.421 73 Y C 1.018 176.851 175.900 -0.111 0.000 1.365 73 Y CA 0.199 58.261 58.100 -0.063 0.000 1.949 73 Y CB 0.692 39.134 38.460 -0.031 0.000 1.747 73 Y HN -0.086 7.558 8.280 -1.060 0.000 0.649 74 c N -2.561 116.093 118.600 0.090 0.000 2.529 74 c HA 0.320 4.959 4.570 -0.085 -0.120 0.329 74 c C 0.207 174.284 174.090 -0.022 0.000 1.194 74 c CA -1.189 55.113 56.329 -0.046 0.000 1.779 74 c CB 2.106 44.538 42.510 -0.130 0.000 2.322 74 c HN 0.166 8.508 8.230 0.185 0.000 0.500 75 D N 5.026 125.394 120.400 -0.053 0.000 2.982 75 D HA -0.043 4.708 4.640 -0.015 -0.120 0.238 75 D C -1.073 175.206 176.300 -0.034 0.000 1.168 75 D CA -0.392 53.587 54.000 -0.035 0.000 0.947 75 D CB -1.843 38.930 40.800 -0.045 0.000 1.147 75 D HN 0.119 8.440 8.370 -0.082 0.000 0.450 76 I N 0.163 120.717 120.570 -0.026 0.000 2.474 76 I HA -0.198 4.076 4.170 -0.011 -0.111 0.287 76 I C -0.262 175.859 176.117 0.007 0.000 1.048 76 I CA -0.038 61.258 61.300 -0.006 0.000 1.383 76 I CB 1.198 39.205 38.000 0.010 0.000 1.412 76 I HN -0.259 7.830 8.210 -0.020 0.109 0.531 77 L N 6.045 127.276 121.223 0.013 0.000 2.581 77 L HA -0.260 4.081 4.340 0.001 0.000 0.299 77 L C 0.859 177.734 176.870 0.007 0.000 1.261 77 L CA 1.191 56.035 54.840 0.008 0.000 0.866 77 L CB -0.027 42.038 42.059 0.009 0.000 1.113 77 L HN 0.173 8.414 8.230 0.019 0.000 0.514 78 E N 1.560 121.760 120.200 0.000 0.000 2.849 78 E HA -0.223 4.123 4.350 -0.006 0.000 0.288 78 E C -0.019 176.582 176.600 0.000 0.000 1.469 78 E CA 1.722 58.120 56.400 -0.003 0.000 1.339 78 E CB 0.844 30.541 29.700 -0.006 0.000 0.972 78 E HN 0.242 8.601 8.360 -0.002 0.000 0.619 79 c N 0.000 118.598 118.600 -0.003 0.000 2.653 79 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 79 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 79 c CB 0.000 42.513 42.510 0.004 0.000 2.134 79 c HN 0.000 8.226 8.230 -0.007 0.000 0.568