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 1lea_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKALTARQQE VFDLIRDHIS QTGMPPTRAE IAQRLGFRSP NAAEEHLKAL DATA SEQUENCE ARKGVIEIVS GASRGIRLLQ EE 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 4.471 4.480 -0.014 0.000 0.000 1 M C 0.000 176.284 176.300 -0.026 0.000 0.000 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.000 1 M CB 0.000 32.590 32.600 -0.016 0.000 0.000 2 K N 0.731 121.107 120.400 -0.040 0.000 2.664 2 K HA 0.175 4.472 4.320 -0.038 0.000 0.234 2 K C -1.701 174.856 176.600 -0.072 0.000 0.980 2 K CA -0.266 55.991 56.287 -0.050 0.000 0.996 2 K CB 0.627 33.096 32.500 -0.052 0.000 1.190 2 K HN -0.166 8.059 8.250 -0.043 0.000 0.479 3 A N 5.030 127.817 122.820 -0.056 0.000 2.366 3 A HA 0.187 4.465 4.320 -0.069 0.000 0.272 3 A C -1.141 176.403 177.584 -0.066 0.000 1.135 3 A CA -0.463 51.539 52.037 -0.059 0.000 0.804 3 A CB 0.923 19.901 19.000 -0.036 0.000 1.064 3 A HN 0.231 8.356 8.150 -0.041 0.000 0.499 4 L N 3.824 124.995 121.223 -0.086 0.000 2.295 4 L HA 0.175 4.476 4.340 -0.066 0.000 0.285 4 L C 0.243 177.091 176.870 -0.038 0.000 1.035 4 L CA -1.326 53.465 54.840 -0.082 0.000 0.806 4 L CB 0.890 42.855 42.059 -0.156 0.000 1.214 4 L HN 0.280 8.453 8.230 -0.096 0.000 0.426 5 T N 0.797 115.346 114.554 -0.009 0.000 2.856 5 T HA -0.057 4.293 4.350 -0.000 0.000 0.306 5 T C 0.994 175.690 174.700 -0.007 0.000 1.062 5 T CA -0.691 61.413 62.100 0.006 0.000 1.083 5 T CB 2.049 70.940 68.868 0.039 0.000 0.984 5 T HN -0.154 8.322 8.240 0.000 -0.237 0.542 6 A N 3.953 126.765 122.820 -0.013 0.000 1.892 6 A HA -0.298 4.010 4.320 -0.020 0.000 0.218 6 A C 2.431 179.976 177.584 -0.064 0.000 1.188 6 A CA 3.711 55.731 52.037 -0.029 0.000 0.631 6 A CB -0.431 18.553 19.000 -0.025 0.000 0.822 6 A HN 0.707 8.854 8.150 -0.005 0.000 0.447 7 R N -1.885 118.540 120.500 -0.125 0.000 2.119 7 R HA -0.185 4.043 4.340 -0.186 0.000 0.222 7 R C 1.924 178.027 176.300 -0.327 0.000 1.088 7 R CA 2.242 58.178 56.100 -0.274 0.000 0.984 7 R CB -0.429 29.628 30.300 -0.406 0.000 0.884 7 R HN 0.227 8.445 8.270 -0.087 0.000 0.447 8 Q N -0.144 119.521 119.800 -0.225 0.000 2.119 8 Q HA -0.364 3.996 4.340 0.032 0.000 0.201 8 Q C 2.150 178.189 176.000 0.066 0.000 0.972 8 Q CA 2.948 58.755 55.803 0.007 0.000 0.847 8 Q CB -0.814 28.015 28.738 0.151 0.000 0.903 8 Q HN -0.225 7.961 8.270 -0.140 0.000 0.433 9 Q N 1.145 120.965 119.800 0.034 0.000 2.135 9 Q HA -0.390 4.029 4.340 0.132 0.000 0.204 9 Q C 2.340 178.410 176.000 0.116 0.000 0.981 9 Q CA 3.120 58.971 55.803 0.081 0.000 0.856 9 Q CB -0.483 28.269 28.738 0.024 0.000 0.902 9 Q HN 0.378 8.646 8.270 -0.003 0.000 0.425 10 E N -0.215 120.015 120.200 0.050 0.000 2.058 10 E HA -0.387 3.994 4.350 0.051 0.000 0.194 10 E C 2.471 179.127 176.600 0.094 0.000 0.997 10 E CA 3.143 59.572 56.400 0.049 0.000 0.801 10 E CB -0.135 29.560 29.700 -0.009 0.000 0.746 10 E HN -0.481 7.881 8.360 0.003 0.000 0.450 11 V N -0.145 119.843 119.914 0.123 0.000 2.287 11 V HA -0.472 3.727 4.120 0.132 0.000 0.248 11 V C 1.671 177.853 176.094 0.147 0.000 1.053 11 V CA 4.060 66.447 62.300 0.145 0.000 1.027 11 V CB -0.424 31.495 31.823 0.159 0.000 0.646 11 V HN -0.594 7.652 8.190 0.092 0.000 0.447 12 F N 0.275 120.245 119.950 0.033 0.000 2.095 12 F HA -0.518 4.027 4.527 0.030 0.000 0.298 12 F C 1.361 177.177 175.800 0.027 0.000 1.104 12 F CA 4.158 62.175 58.000 0.028 0.000 1.232 12 F CB 0.102 39.116 39.000 0.024 0.000 0.987 12 F HN 0.185 8.666 8.300 0.301 0.000 0.475 13 D N -0.444 120.027 120.400 0.118 0.000 2.123 13 D HA -0.376 4.256 4.640 -0.013 0.000 0.196 13 D C 2.428 178.719 176.300 -0.015 0.000 0.992 13 D CA 4.235 58.253 54.000 0.030 0.000 0.833 13 D CB -0.104 40.738 40.800 0.071 0.000 0.954 13 D HN 0.091 8.594 8.370 0.222 0.000 0.455 14 L N 0.027 121.255 121.223 0.008 0.000 2.083 14 L HA -0.298 4.051 4.340 0.015 0.000 0.209 14 L C 1.769 178.629 176.870 -0.017 0.000 1.083 14 L CA 3.109 57.952 54.840 0.005 0.000 0.752 14 L CB -0.005 42.067 42.059 0.022 0.000 0.899 14 L HN -0.352 7.901 8.230 0.038 0.000 0.433 15 I N -0.936 119.594 120.570 -0.067 0.000 2.127 15 I HA -0.681 3.468 4.170 -0.036 0.000 0.241 15 I C 1.925 177.964 176.117 -0.130 0.000 1.075 15 I CA 4.435 65.673 61.300 -0.103 0.000 1.334 15 I CB -0.452 37.450 38.000 -0.162 0.000 1.040 15 I HN -0.474 7.696 8.210 -0.066 0.000 0.405 16 R N -1.720 118.641 120.500 -0.232 0.000 2.081 16 R HA -0.430 3.807 4.340 -0.172 0.000 0.235 16 R C 2.282 178.541 176.300 -0.069 0.000 1.131 16 R CA 3.753 59.747 56.100 -0.177 0.000 0.960 16 R CB -0.454 29.715 30.300 -0.218 0.000 0.856 16 R HN -0.198 7.884 8.270 -0.314 0.000 0.436 17 D N -1.226 119.154 120.400 -0.033 0.000 2.097 17 D HA -0.242 4.395 4.640 -0.006 0.000 0.195 17 D C 2.340 178.665 176.300 0.042 0.000 0.989 17 D CA 3.266 57.270 54.000 0.007 0.000 0.827 17 D CB 0.027 40.840 40.800 0.021 0.000 0.966 17 D HN 0.172 8.513 8.370 -0.049 0.000 0.456 18 H N -0.014 119.031 119.070 -0.042 0.000 2.389 18 H HA -0.161 4.380 4.556 -0.024 0.000 0.299 18 H C 2.494 177.800 175.328 -0.037 0.000 1.081 18 H CA 3.613 59.641 56.048 -0.033 0.000 1.345 18 H CB 0.177 29.921 29.762 -0.029 0.000 1.393 18 H HN -0.415 7.941 8.280 0.126 0.000 0.520 19 I N 0.348 120.912 120.570 -0.009 0.000 2.179 19 I HA -0.536 3.573 4.170 -0.078 0.014 0.242 19 I C 2.191 178.263 176.117 -0.074 0.000 1.088 19 I CA 4.244 65.509 61.300 -0.059 0.000 1.357 19 I CB -0.132 37.841 38.000 -0.045 0.000 1.051 19 I HN -0.290 7.941 8.210 0.035 0.000 0.409 20 S N -0.477 115.188 115.700 -0.058 0.000 2.419 20 S HA -0.250 4.192 4.470 -0.046 0.000 0.233 20 S C 1.806 176.369 174.600 -0.061 0.000 1.016 20 S CA 3.035 61.205 58.200 -0.050 0.000 0.974 20 S CB -0.204 62.975 63.200 -0.034 0.000 0.786 20 S HN -0.127 8.155 8.310 -0.048 0.000 0.492 21 Q N -0.833 118.915 119.800 -0.085 0.000 2.134 21 Q HA -0.067 4.233 4.340 -0.066 0.000 0.195 21 Q C 1.682 177.596 176.000 -0.143 0.000 0.958 21 Q CA 2.321 58.064 55.803 -0.099 0.000 0.840 21 Q CB 1.005 29.689 28.738 -0.090 0.000 0.918 21 Q HN -0.337 7.882 8.270 -0.086 0.000 0.467 22 T N -6.878 107.534 114.554 -0.236 0.000 2.990 22 T HA 0.139 4.389 4.350 -0.167 0.000 0.250 22 T C 1.295 175.903 174.700 -0.153 0.000 1.041 22 T CA 0.053 62.010 62.100 -0.238 0.000 1.010 22 T CB 2.475 71.084 68.868 -0.432 0.000 1.003 22 T HN -0.115 7.954 8.240 -0.284 0.000 0.499 23 G N 3.005 111.729 108.800 -0.127 0.000 2.527 23 G HA2 -0.372 3.583 3.960 -0.062 0.000 0.218 23 G HA3 -0.372 3.550 3.960 -0.064 0.000 0.218 23 G C -0.836 174.027 174.900 -0.063 0.000 1.177 23 G CA 0.095 45.148 45.100 -0.078 0.000 0.695 23 G HN 0.019 8.135 8.290 -0.139 0.091 0.517 24 M N 0.845 120.402 119.600 -0.071 0.000 2.359 24 M HA 0.484 4.963 4.480 -0.002 0.000 0.322 24 M C -2.882 173.459 176.300 0.070 0.000 1.166 24 M CA -2.505 52.791 55.300 -0.007 0.000 1.067 24 M CB 0.559 33.165 32.600 0.010 0.000 1.523 24 M HN -0.763 7.355 8.290 -0.129 0.095 0.467 25 P HA 0.320 4.812 4.420 0.121 0.000 0.274 25 P C -1.980 175.415 177.300 0.157 0.000 1.246 25 P CA -1.845 61.323 63.100 0.113 0.000 0.795 25 P CB -0.418 31.303 31.700 0.035 0.000 1.006 26 P HA 0.029 4.264 4.420 -0.309 0.000 0.278 26 P C -0.397 176.844 177.300 -0.097 0.000 1.258 26 P CA -1.153 61.837 63.100 -0.183 0.000 0.811 26 P CB 1.319 32.829 31.700 -0.317 0.000 1.063 27 T N -2.970 111.515 114.554 -0.114 0.000 2.860 27 T HA 0.065 4.595 4.350 -0.044 -0.207 0.299 27 T C 2.067 176.726 174.700 -0.068 0.000 1.045 27 T CA -1.066 60.993 62.100 -0.068 0.000 1.071 27 T CB 1.644 70.480 68.868 -0.054 0.000 0.985 27 T HN 0.024 8.471 8.240 -0.176 -0.313 0.537 28 R N 4.126 124.594 120.500 -0.053 0.000 2.127 28 R HA -0.347 3.952 4.340 -0.068 0.000 0.238 28 R C 1.908 178.172 176.300 -0.060 0.000 1.134 28 R CA 3.489 59.552 56.100 -0.061 0.000 0.975 28 R CB -1.022 29.244 30.300 -0.057 0.000 0.865 28 R HN 0.774 9.018 8.270 -0.043 0.000 0.447 29 A N -0.860 121.933 122.820 -0.046 0.000 1.877 29 A HA -0.231 4.074 4.320 -0.026 0.000 0.216 29 A C 2.075 179.642 177.584 -0.029 0.000 1.186 29 A CA 2.716 54.733 52.037 -0.032 0.000 0.620 29 A CB -0.768 18.217 19.000 -0.025 0.000 0.822 29 A HN 0.079 8.163 8.150 -0.045 0.039 0.443 30 E N -0.738 119.430 120.200 -0.054 0.000 2.085 30 E HA -0.403 3.919 4.350 -0.047 0.000 0.194 30 E C 2.618 179.200 176.600 -0.029 0.000 0.994 30 E CA 2.975 59.334 56.400 -0.068 0.000 0.801 30 E CB -0.149 29.453 29.700 -0.164 0.000 0.743 30 E HN -0.630 7.690 8.360 -0.067 0.000 0.453 31 I N -0.706 119.847 120.570 -0.030 0.000 2.163 31 I HA -0.593 3.611 4.170 0.058 0.000 0.243 31 I C 2.008 178.187 176.117 0.104 0.000 1.085 31 I CA 4.083 65.396 61.300 0.022 0.000 1.347 31 I CB -0.212 37.771 38.000 -0.028 0.000 1.044 31 I HN -0.284 7.891 8.210 -0.059 0.000 0.408 32 A N -1.021 121.813 122.820 0.024 0.000 1.877 32 A HA -0.418 4.026 4.320 0.208 0.000 0.216 32 A C 1.818 179.526 177.584 0.208 0.000 1.186 32 A CA 3.137 55.246 52.037 0.120 0.000 0.620 32 A CB -0.661 18.337 19.000 -0.003 0.000 0.822 32 A HN -0.355 7.775 8.150 -0.032 0.000 0.443 33 Q N -2.789 117.073 119.800 0.102 0.000 2.062 33 Q HA -0.305 4.082 4.340 0.079 0.000 0.196 33 Q C 3.189 179.228 176.000 0.065 0.000 0.967 33 Q CA 2.780 58.627 55.803 0.073 0.000 0.832 33 Q CB 0.320 29.078 28.738 0.033 0.000 0.899 33 Q HN 0.052 8.357 8.270 0.058 0.000 0.442 34 R N -1.359 119.174 120.500 0.055 0.000 2.073 34 R HA -0.210 4.145 4.340 0.024 0.000 0.229 34 R C 2.116 178.438 176.300 0.038 0.000 1.120 34 R CA 2.362 58.483 56.100 0.036 0.000 0.967 34 R CB -0.024 30.287 30.300 0.017 0.000 0.862 34 R HN -0.208 8.094 8.270 0.053 0.000 0.436 35 L N -3.575 117.694 121.223 0.077 0.000 2.395 35 L HA 0.012 4.339 4.340 -0.022 0.000 0.218 35 L C 0.130 176.934 176.870 -0.110 0.000 1.130 35 L CA 0.316 55.164 54.840 0.013 0.000 0.826 35 L CB 0.479 42.598 42.059 0.100 0.000 0.941 35 L HN -0.601 7.709 8.230 0.133 0.000 0.451 36 G N -2.077 106.709 108.800 -0.024 0.000 2.756 36 G HA2 -0.352 3.611 3.960 0.005 0.000 0.272 36 G HA3 -0.352 3.541 3.960 -0.112 0.000 0.272 36 G C -1.086 173.723 174.900 -0.152 0.000 1.128 36 G CA -0.411 44.645 45.100 -0.072 0.000 1.145 36 G HN -0.604 7.681 8.290 0.083 0.054 0.545 37 F N 0.688 120.646 119.950 0.012 0.000 2.426 37 F HA 0.314 4.857 4.527 0.027 0.000 0.348 37 F C 0.217 176.027 175.800 0.016 0.000 1.124 37 F CA -1.056 56.958 58.000 0.022 0.000 1.008 37 F CB 1.412 40.432 39.000 0.033 0.000 1.139 37 F HN -0.065 8.416 8.300 0.301 0.000 0.452 38 R N 3.335 123.943 120.500 0.180 0.000 2.092 38 R HA -0.149 4.242 4.340 0.085 0.000 0.231 38 R C -0.266 176.096 176.300 0.102 0.000 1.119 38 R CA 1.746 57.912 56.100 0.110 0.000 0.970 38 R CB 0.000 30.344 30.300 0.073 0.000 0.864 38 R HN 0.527 8.883 8.270 0.143 0.000 0.440 39 S N -0.400 115.374 115.700 0.123 0.000 2.474 39 S HA 0.375 4.873 4.470 0.046 0.000 0.321 39 S C -1.397 173.226 174.600 0.037 0.000 1.080 39 S CA -2.210 56.031 58.200 0.068 0.000 1.106 39 S CB 0.963 64.194 63.200 0.051 0.000 0.984 39 S HN -0.538 7.850 8.310 0.195 0.039 0.464 40 P HA -0.219 4.128 4.420 -0.122 0.000 0.218 40 P C 0.837 178.061 177.300 -0.127 0.000 1.146 40 P CA 1.831 64.884 63.100 -0.078 0.000 0.813 40 P CB 0.404 32.077 31.700 -0.046 0.000 0.778 41 N N -2.528 116.123 118.700 -0.082 0.000 2.205 41 N HA -0.300 4.384 4.740 -0.094 0.000 0.186 41 N C 1.907 177.344 175.510 -0.121 0.000 1.015 41 N CA 3.475 56.472 53.050 -0.088 0.000 0.862 41 N CB -0.696 37.761 38.487 -0.051 0.000 0.986 41 N HN 0.248 8.567 8.380 -0.047 0.032 0.429 42 A N 0.189 122.942 122.820 -0.111 0.000 1.898 42 A HA -0.234 4.018 4.320 -0.114 0.000 0.216 42 A C 1.212 178.588 177.584 -0.348 0.000 1.181 42 A CA 2.936 54.905 52.037 -0.114 0.000 0.620 42 A CB -0.737 18.344 19.000 0.135 0.000 0.819 42 A HN -0.234 7.835 8.150 -0.076 0.035 0.442 43 A N -1.630 120.678 122.820 -0.853 0.000 1.883 43 A HA -0.428 3.168 4.320 -1.207 0.000 0.217 43 A C 1.598 178.981 177.584 -0.335 0.000 1.186 43 A CA 3.086 54.557 52.037 -0.943 0.000 0.624 43 A CB -0.979 17.435 19.000 -0.977 0.000 0.822 43 A HN -0.355 7.387 8.150 -0.680 0.000 0.444 44 E N -1.357 118.701 120.200 -0.236 0.000 2.085 44 E HA -0.406 3.884 4.350 -0.100 0.000 0.194 44 E C 1.908 178.446 176.600 -0.103 0.000 0.994 44 E CA 3.160 59.483 56.400 -0.129 0.000 0.801 44 E CB -0.103 29.533 29.700 -0.106 0.000 0.743 44 E HN -0.274 7.926 8.360 -0.268 0.000 0.453 45 E N -0.746 119.371 120.200 -0.138 0.000 2.077 45 E HA -0.372 3.913 4.350 -0.107 0.000 0.193 45 E C 2.487 178.992 176.600 -0.158 0.000 0.989 45 E CA 3.140 59.447 56.400 -0.155 0.000 0.800 45 E CB -0.114 29.465 29.700 -0.201 0.000 0.746 45 E HN -0.188 7.970 8.360 -0.163 0.104 0.452 46 H N -0.845 118.207 119.070 -0.030 0.000 2.387 46 H HA -0.242 4.332 4.556 0.030 0.000 0.299 46 H C 2.294 177.630 175.328 0.014 0.000 1.090 46 H CA 3.546 59.603 56.048 0.015 0.000 1.332 46 H CB 0.172 29.978 29.762 0.072 0.000 1.386 46 H HN -0.361 7.818 8.280 -0.167 0.000 0.516 47 L N 0.493 121.772 121.223 0.094 0.000 2.012 47 L HA -0.364 4.033 4.340 0.095 0.000 0.210 47 L C 1.289 178.184 176.870 0.041 0.000 1.073 47 L CA 3.314 58.190 54.840 0.060 0.000 0.748 47 L CB -0.394 41.673 42.059 0.013 0.000 0.891 47 L HN -0.159 8.101 8.230 0.049 0.000 0.431 48 K N -1.591 118.814 120.400 0.009 0.000 2.032 48 K HA -0.491 3.833 4.320 0.006 0.000 0.209 48 K C 2.125 178.732 176.600 0.012 0.000 1.048 48 K CA 3.703 59.991 56.287 0.002 0.000 0.927 48 K CB -0.359 32.128 32.500 -0.022 0.000 0.712 48 K HN 0.168 8.412 8.250 -0.011 0.000 0.441 49 A N -0.886 121.943 122.820 0.015 0.000 1.940 49 A HA -0.250 4.077 4.320 0.012 0.000 0.219 49 A C 2.342 179.949 177.584 0.038 0.000 1.176 49 A CA 2.971 55.025 52.037 0.028 0.000 0.631 49 A CB -0.956 18.071 19.000 0.045 0.000 0.814 49 A HN -0.184 7.969 8.150 0.004 0.000 0.446 50 L N -2.025 119.235 121.223 0.061 0.000 2.017 50 L HA -0.464 3.886 4.340 0.017 0.000 0.208 50 L C 2.128 179.027 176.870 0.047 0.000 1.073 50 L CA 2.878 57.752 54.840 0.057 0.000 0.745 50 L CB -0.510 41.626 42.059 0.128 0.000 0.894 50 L HN -0.407 7.870 8.230 0.079 0.000 0.432 51 A N -1.289 121.561 122.820 0.051 0.000 1.902 51 A HA -0.233 4.265 4.320 0.046 -0.150 0.217 51 A C 2.348 179.944 177.584 0.020 0.000 1.181 51 A CA 2.558 54.617 52.037 0.037 0.000 0.623 51 A CB -0.397 18.623 19.000 0.033 0.000 0.818 51 A HN -0.345 7.837 8.150 0.053 0.000 0.443 52 R N -2.540 117.968 120.500 0.013 0.000 2.096 52 R HA -0.298 4.045 4.340 0.005 0.000 0.235 52 R C 2.578 178.879 176.300 0.001 0.000 1.127 52 R CA 2.430 58.533 56.100 0.006 0.000 0.968 52 R CB -0.036 30.266 30.300 0.002 0.000 0.861 52 R HN 0.060 8.340 8.270 0.016 0.000 0.440 53 K N -2.759 117.639 120.400 -0.002 0.000 2.097 53 K HA -0.139 4.174 4.320 -0.011 0.000 0.205 53 K C 0.357 176.949 176.600 -0.014 0.000 1.050 53 K CA 1.394 57.673 56.287 -0.013 0.000 0.938 53 K CB 0.824 33.308 32.500 -0.026 0.000 0.718 53 K HN -0.396 7.856 8.250 0.003 0.000 0.442 54 G N -4.026 104.770 108.800 -0.007 0.000 2.245 54 G HA2 -0.207 3.761 3.960 0.014 0.000 0.116 54 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.116 54 G C -0.234 174.671 174.900 0.009 0.000 1.054 54 G CA -0.013 45.089 45.100 0.003 0.000 0.728 54 G HN -0.526 7.764 8.290 0.001 0.000 0.483 55 V N -5.367 114.560 119.914 0.020 0.000 3.635 55 V HA 0.446 4.604 4.120 0.062 0.000 0.266 55 V C -1.155 175.059 176.094 0.200 0.000 1.316 55 V CA -0.235 62.104 62.300 0.066 0.000 1.060 55 V CB 1.714 33.469 31.823 -0.113 0.000 0.820 55 V HN -0.158 8.039 8.190 0.012 0.000 0.447 56 I N -6.871 113.788 120.570 0.149 0.000 2.894 56 I HA 0.763 5.168 4.170 0.132 -0.156 0.302 56 I C -2.335 173.827 176.117 0.075 0.000 1.188 56 I CA -2.161 59.220 61.300 0.134 0.000 1.014 56 I CB 4.041 42.133 38.000 0.155 0.000 1.242 56 I HN -1.014 7.257 8.210 0.101 0.000 0.430 57 E N 2.480 122.713 120.200 0.055 0.000 2.134 57 E HA 0.360 4.730 4.350 0.034 0.000 0.278 57 E C -1.246 175.371 176.600 0.030 0.000 0.959 57 E CA -2.138 54.283 56.400 0.036 0.000 0.783 57 E CB 2.451 32.168 29.700 0.028 0.000 1.095 57 E HN 0.136 8.531 8.360 0.057 0.000 0.399 58 I N 7.649 128.234 120.570 0.024 0.000 2.308 58 I HA -0.039 4.140 4.170 0.016 0.000 0.293 58 I C -0.237 175.886 176.117 0.010 0.000 1.078 58 I CA -0.150 61.159 61.300 0.016 0.000 1.292 58 I CB -0.069 37.938 38.000 0.011 0.000 1.423 58 I HN 0.677 8.902 8.210 0.025 0.000 0.493 59 V N 11.190 131.109 119.914 0.008 0.000 2.341 59 V HA -0.041 4.082 4.120 0.006 0.000 0.248 59 V C -0.701 175.394 176.094 0.002 0.000 1.107 59 V CA -0.431 61.873 62.300 0.006 0.000 1.069 59 V CB -1.996 29.831 31.823 0.007 0.000 1.177 59 V HN 0.449 8.645 8.190 0.009 0.000 0.492 60 S N 8.362 124.062 115.700 0.001 0.000 2.416 60 S HA -0.065 4.402 4.470 -0.004 0.000 0.302 60 S C 0.311 174.910 174.600 -0.002 0.000 1.120 60 S CA 1.100 59.299 58.200 -0.002 0.000 1.067 60 S CB -0.583 62.615 63.200 -0.003 0.000 1.057 60 S HN 0.089 8.401 8.310 0.002 0.000 0.518 61 G N 5.658 114.456 108.800 -0.003 0.000 3.638 61 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.196 61 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.196 61 G C -1.466 173.433 174.900 -0.002 0.000 1.315 61 G CA 0.263 45.361 45.100 -0.002 0.000 0.944 61 G HN -0.120 8.167 8.290 -0.004 0.000 0.434 62 A N 1.899 124.719 122.820 -0.000 0.000 2.404 62 A HA 0.293 4.614 4.320 0.002 0.000 0.273 62 A C 0.932 178.516 177.584 -0.000 0.000 1.144 62 A CA -0.402 51.636 52.037 0.001 0.000 0.806 62 A CB 0.144 19.146 19.000 0.004 0.000 1.080 62 A HN -0.387 7.764 8.150 0.000 0.000 0.509 63 S N 4.375 120.075 115.700 -0.000 0.000 2.348 63 S HA -0.321 4.144 4.470 -0.008 0.000 0.221 63 S C 0.014 174.612 174.600 -0.003 0.000 1.033 63 S CA 2.605 60.803 58.200 -0.004 0.000 1.010 63 S CB 0.102 63.300 63.200 -0.003 0.000 0.891 63 S HN 0.434 8.744 8.310 0.000 0.000 0.442 64 R N -0.039 120.465 120.500 0.007 0.000 2.870 64 R HA 0.007 4.351 4.340 0.006 0.000 0.254 64 R C -0.921 175.389 176.300 0.016 0.000 1.392 64 R CA -0.340 55.770 56.100 0.017 0.000 1.322 64 R CB -0.822 29.504 30.300 0.043 0.000 1.205 64 R HN -0.116 8.159 8.270 0.009 0.000 0.597 65 G N 2.096 110.901 108.800 0.008 0.000 3.948 65 G HA2 0.200 4.166 3.960 0.011 0.000 0.300 65 G HA3 0.200 4.264 3.960 0.006 -0.101 0.300 65 G C -2.722 172.182 174.900 0.007 0.000 1.318 65 G CA 0.084 45.188 45.100 0.008 0.000 0.768 65 G HN -0.365 7.877 8.290 0.002 0.049 0.504 66 I N 1.669 122.244 120.570 0.009 0.000 2.517 66 I HA 0.444 4.808 4.170 0.015 -0.185 0.280 66 I C -1.388 174.734 176.117 0.009 0.000 1.061 66 I CA -1.046 60.261 61.300 0.010 0.000 1.091 66 I CB 2.567 40.571 38.000 0.006 0.000 1.205 66 I HN -0.144 8.072 8.210 0.011 0.000 0.459 67 R N 6.367 126.876 120.500 0.016 0.000 2.265 67 R HA 0.184 4.527 4.340 0.005 0.000 0.314 67 R C -1.225 175.089 176.300 0.024 0.000 1.053 67 R CA -1.026 55.083 56.100 0.014 0.000 0.931 67 R CB 1.447 31.758 30.300 0.017 0.000 1.024 67 R HN 0.347 8.629 8.270 0.020 0.000 0.457 68 L N 5.835 127.063 121.223 0.008 0.000 2.313 68 L HA -0.047 4.319 4.340 0.043 0.000 0.282 68 L C -0.694 176.213 176.870 0.062 0.000 1.092 68 L CA 1.064 55.915 54.840 0.018 0.000 0.831 68 L CB 0.389 42.415 42.059 -0.056 0.000 1.159 68 L HN 0.541 8.767 8.230 -0.006 0.000 0.442 69 L N 6.002 127.295 121.223 0.117 0.000 2.519 69 L HA 0.310 4.690 4.340 0.066 0.000 0.194 69 L C 0.012 176.947 176.870 0.107 0.000 1.072 69 L CA 0.396 55.293 54.840 0.094 0.000 0.845 69 L CB 1.367 43.473 42.059 0.078 0.000 1.138 69 L HN 0.740 9.071 8.230 0.169 0.000 0.487 70 Q N -3.741 116.150 119.800 0.152 0.000 2.534 70 Q HA 0.199 4.595 4.340 0.093 0.000 0.290 70 Q C -1.942 174.120 176.000 0.104 0.000 0.991 70 Q CA -0.568 55.297 55.803 0.103 0.000 0.783 70 Q CB 3.703 32.468 28.738 0.045 0.000 1.470 70 Q HN -0.522 7.875 8.270 0.213 0.000 0.406 71 E N 0.338 120.558 120.200 0.033 0.000 3.496 71 E HA 0.050 4.259 4.350 -0.234 0.000 0.213 71 E C -1.411 175.151 176.600 -0.064 0.000 1.217 71 E CA -0.370 55.977 56.400 -0.089 0.000 0.944 71 E CB 1.828 31.505 29.700 -0.039 0.000 3.212 71 E HN 0.293 8.674 8.360 0.034 0.000 0.591 72 E N 0.000 120.184 120.200 -0.027 0.000 2.725 72 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 72 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 72 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 72 E HN 0.000 8.359 8.360 -0.002 0.000 0.440