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 2kmc_1_A DATA FIRST_RESID -5 DATA SEQUENCE GIDPFTMLSS GDLTSASWEL VVRVDHANGE QQTEITLRVS GDLHIGGVML DATA SEQUENCE KLVEQMNIAQ DWSDYALWWE QKRCWLLKTH WTLDKCGVQA DANLLFTPQH DATA SEQUENCE KM 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 -5 G C 0.000 174.914 174.900 0.024 0.000 0.946 -5 G CA 0.000 45.114 45.100 0.023 0.000 0.502 -4 I N 2.057 122.641 120.570 0.023 0.000 8.192 -4 I HA -0.162 4.017 4.170 0.015 0.000 0.126 -4 I C -2.097 174.033 176.117 0.022 0.000 1.847 -4 I CA 0.186 61.495 61.300 0.016 0.000 2.049 -4 I CB -0.122 37.880 38.000 0.002 0.000 3.776 -4 I HN -0.081 8.144 8.210 0.024 0.000 0.173 -3 D N 5.975 126.397 120.400 0.036 0.000 2.342 -3 D HA 0.354 5.014 4.640 0.033 0.000 0.243 -3 D C -1.338 174.927 176.300 -0.058 0.000 1.019 -3 D CA -2.135 51.898 54.000 0.055 0.000 0.864 -3 D CB 1.768 42.703 40.800 0.225 0.000 1.315 -3 D HN -0.342 8.050 8.370 0.038 0.000 0.468 -2 P HA 0.274 4.745 4.420 -0.229 -0.188 0.249 -2 P C -1.567 175.404 177.300 -0.548 0.000 1.544 -2 P CA -0.443 62.406 63.100 -0.419 0.000 0.932 -2 P CB -0.191 31.203 31.700 -0.510 0.000 1.524 -1 F N -0.070 119.878 119.950 -0.003 0.000 2.680 -1 F HA 0.113 4.638 4.527 -0.004 0.000 0.290 -1 F C 0.052 175.849 175.800 -0.005 0.000 1.114 -1 F CA 0.556 58.554 58.000 -0.004 0.000 1.333 -1 F CB 0.927 39.925 39.000 -0.003 0.000 1.091 -1 F HN -0.234 8.225 8.300 0.016 -0.150 0.606 0 T N 4.258 118.902 114.554 0.151 0.000 2.978 0 T HA 0.029 4.438 4.350 0.098 0.000 0.278 0 T C -0.222 174.505 174.700 0.046 0.000 0.945 0 T CA 1.572 63.726 62.100 0.090 0.000 1.070 0 T CB -1.304 67.605 68.868 0.068 0.000 0.948 0 T HN -0.246 8.257 8.240 0.131 -0.184 0.617 1 M N 2.606 122.233 119.600 0.044 0.000 2.576 1 M HA -0.471 4.022 4.480 0.021 0.000 0.200 1 M C -0.705 175.598 176.300 0.005 0.000 0.487 1 M CA 0.817 56.129 55.300 0.020 0.000 0.553 1 M CB -2.606 30.002 32.600 0.014 0.000 2.042 1 M HN 0.148 8.475 8.290 0.063 0.000 0.758 2 L N -5.189 116.035 121.223 0.000 0.000 7.603 2 L HA -0.618 3.704 4.340 -0.030 0.000 0.092 2 L C 1.686 178.543 176.870 -0.022 0.000 1.252 2 L CA 1.204 56.033 54.840 -0.019 0.000 1.482 2 L CB -1.440 40.606 42.059 -0.021 0.000 2.830 2 L HN -0.401 7.808 8.230 0.012 0.028 1.159 3 S N -4.402 111.282 115.700 -0.026 0.000 1.799 3 S HA -0.281 4.174 4.470 -0.025 0.000 0.230 3 S C -0.310 174.273 174.600 -0.028 0.000 0.932 3 S CA 2.422 60.607 58.200 -0.024 0.000 1.516 3 S CB -0.778 62.412 63.200 -0.017 0.000 1.962 3 S HN 0.530 8.822 8.310 -0.029 0.000 0.542 4 S N 0.893 116.574 115.700 -0.033 0.000 2.843 4 S HA 0.256 4.703 4.470 -0.038 0.000 0.249 4 S C -0.137 174.422 174.600 -0.067 0.000 1.047 4 S CA 0.096 58.272 58.200 -0.041 0.000 1.042 4 S CB 1.315 64.497 63.200 -0.029 0.000 0.936 4 S HN -0.165 8.010 8.310 -0.030 0.117 0.531 5 G N 0.763 109.517 108.800 -0.077 0.000 2.531 5 G HA2 0.094 3.951 3.960 -0.172 0.000 0.210 5 G HA3 0.094 4.059 3.960 -0.126 -0.080 0.210 5 G C -1.328 173.502 174.900 -0.117 0.000 1.547 5 G CA 0.055 45.079 45.100 -0.127 0.000 0.740 5 G HN -0.307 7.885 8.290 -0.059 0.062 0.611 6 D N 0.299 120.650 120.400 -0.083 0.000 2.256 6 D HA 0.090 4.685 4.640 -0.074 0.000 0.250 6 D C 0.023 176.295 176.300 -0.047 0.000 1.093 6 D CA 0.029 53.992 54.000 -0.062 0.000 0.882 6 D CB 1.265 42.041 40.800 -0.040 0.000 1.185 6 D HN -0.260 8.069 8.370 -0.069 0.000 0.437 7 L N 4.628 125.826 121.223 -0.042 0.000 2.471 7 L HA 0.276 4.595 4.340 -0.035 0.000 0.186 7 L C 0.733 177.586 176.870 -0.029 0.000 1.191 7 L CA 0.838 55.657 54.840 -0.035 0.000 0.835 7 L CB 0.853 42.890 42.059 -0.037 0.000 1.092 7 L HN 0.285 8.489 8.230 -0.043 0.000 0.495 8 T N -3.913 110.625 114.554 -0.027 0.000 5.020 8 T HA -0.093 4.243 4.350 -0.022 0.000 0.320 8 T C 0.173 174.857 174.700 -0.027 0.000 0.920 8 T CA 0.253 62.336 62.100 -0.029 0.000 0.556 8 T CB -0.801 68.042 68.868 -0.041 0.000 0.781 8 T HN 0.004 8.228 8.240 -0.026 0.000 0.483 9 S N 2.966 118.656 115.700 -0.017 0.000 2.423 9 S HA -0.224 4.234 4.470 -0.020 0.000 0.231 9 S C 0.039 174.644 174.600 0.009 0.000 1.014 9 S CA 2.051 60.245 58.200 -0.011 0.000 0.965 9 S CB -0.161 63.033 63.200 -0.011 0.000 0.785 9 S HN 0.260 8.559 8.310 -0.017 0.000 0.495 10 A N 2.806 125.646 122.820 0.034 0.000 2.539 10 A HA 0.118 4.497 4.320 0.098 0.000 0.306 10 A C -1.682 175.959 177.584 0.095 0.000 1.392 10 A CA -0.115 51.982 52.037 0.101 0.000 1.060 10 A CB -0.517 18.571 19.000 0.145 0.000 1.134 10 A HN 0.052 8.180 8.150 0.026 0.038 0.542 11 S N 4.569 120.293 115.700 0.040 0.000 2.596 11 S HA 0.707 5.187 4.470 -0.324 -0.205 0.318 11 S C -1.141 173.447 174.600 -0.021 0.000 1.097 11 S CA -0.803 57.324 58.200 -0.122 0.000 1.080 11 S CB 1.958 65.075 63.200 -0.138 0.000 0.991 11 S HN -0.342 8.001 8.310 0.056 0.000 0.471 12 W N 3.104 124.381 121.300 -0.039 0.000 2.689 12 W HA 0.454 5.096 4.660 -0.031 0.000 0.340 12 W C -2.317 174.175 176.519 -0.044 0.000 1.060 12 W CA -2.195 55.128 57.345 -0.037 0.000 1.218 12 W CB 1.396 30.835 29.460 -0.035 0.000 1.410 12 W HN 0.914 8.523 8.180 -0.951 0.000 0.528 13 E N 1.053 121.367 120.200 0.191 0.000 2.259 13 E HA 0.107 4.603 4.350 -0.034 -0.167 0.281 13 E C -1.348 175.371 176.600 0.199 0.000 1.037 13 E CA -0.566 55.885 56.400 0.086 0.000 0.854 13 E CB 0.540 30.268 29.700 0.047 0.000 1.051 13 E HN 0.126 8.613 8.360 0.213 0.000 0.409 14 L N 4.988 126.282 121.223 0.119 0.000 2.313 14 L HA 0.418 4.901 4.340 0.239 0.000 0.283 14 L C -1.807 175.099 176.870 0.059 0.000 1.013 14 L CA -1.371 53.571 54.840 0.171 0.000 0.816 14 L CB 3.515 45.703 42.059 0.215 0.000 1.236 14 L HN 0.938 9.046 8.230 -0.014 0.113 0.419 15 V N 7.677 127.627 119.914 0.061 0.000 2.408 15 V HA 0.338 4.634 4.120 0.022 -0.163 0.267 15 V C -1.696 174.420 176.094 0.036 0.000 1.047 15 V CA -0.801 61.522 62.300 0.037 0.000 0.937 15 V CB 0.855 32.704 31.823 0.042 0.000 0.999 15 V HN 0.471 8.708 8.190 0.079 0.000 0.472 16 V N 9.451 129.380 119.914 0.024 0.000 2.357 16 V HA 0.478 4.862 4.120 0.057 -0.230 0.284 16 V C -1.808 174.334 176.094 0.080 0.000 1.018 16 V CA -1.602 60.724 62.300 0.044 0.000 0.841 16 V CB 1.189 33.013 31.823 0.002 0.000 0.991 16 V HN 1.212 9.296 8.190 0.007 0.111 0.437 17 R N 8.206 128.774 120.500 0.114 0.000 2.210 17 R HA 0.268 4.827 4.340 0.122 -0.146 0.338 17 R C -0.579 175.834 176.300 0.189 0.000 1.062 17 R CA -1.123 55.059 56.100 0.136 0.000 0.902 17 R CB 0.880 31.254 30.300 0.124 0.000 1.050 17 R HN 0.760 9.097 8.270 0.113 0.000 0.461 18 V N 9.617 129.659 119.914 0.214 0.000 2.405 18 V HA 0.008 4.539 4.120 0.313 -0.223 0.264 18 V C -1.443 174.812 176.094 0.269 0.000 1.048 18 V CA 0.125 62.584 62.300 0.265 0.000 0.966 18 V CB 0.361 32.340 31.823 0.259 0.000 1.015 18 V HN 1.250 9.432 8.190 0.189 0.121 0.477 19 D N 9.035 129.550 120.400 0.191 0.000 2.428 19 D HA 0.251 5.037 4.640 0.244 0.000 0.221 19 D C -0.989 175.427 176.300 0.192 0.000 1.123 19 D CA -1.430 52.681 54.000 0.186 0.000 0.869 19 D CB 1.131 41.985 40.800 0.089 0.000 1.032 19 D HN 0.585 8.931 8.370 0.149 0.113 0.506 20 H N 6.457 125.622 119.070 0.158 0.000 2.803 20 H HA 0.020 4.741 4.556 0.276 0.000 0.330 20 H C 1.137 176.524 175.328 0.097 0.000 1.057 20 H CA 0.420 56.572 56.048 0.173 0.000 1.458 20 H CB 1.315 31.161 29.762 0.140 0.000 1.470 20 H HN -0.533 8.081 8.280 0.558 0.000 0.560 21 A N 5.082 128.012 122.820 0.184 0.000 2.248 21 A HA -0.165 4.195 4.320 0.066 0.000 0.210 21 A C -0.369 177.244 177.584 0.049 0.000 1.174 21 A CA 1.757 53.857 52.037 0.106 0.000 0.750 21 A CB -0.218 18.897 19.000 0.191 0.000 0.780 21 A HN 0.650 8.917 8.150 0.195 0.000 0.478 22 N N -4.104 114.645 118.700 0.082 0.000 2.325 22 N HA -0.001 4.748 4.740 0.015 0.000 0.182 22 N C 0.503 176.029 175.510 0.026 0.000 1.088 22 N CA 0.091 53.164 53.050 0.039 0.000 0.879 22 N CB 0.497 39.005 38.487 0.036 0.000 0.983 22 N HN -0.404 7.969 8.380 0.139 0.091 0.471 23 G N 0.139 108.970 108.800 0.051 0.000 2.198 23 G HA2 -0.300 3.689 3.960 0.048 0.000 0.257 23 G HA3 -0.300 3.668 3.960 0.013 0.000 0.257 23 G C 0.008 174.918 174.900 0.017 0.000 1.042 23 G CA 1.082 46.202 45.100 0.033 0.000 0.791 23 G HN 0.128 8.299 8.290 0.088 0.172 0.502 24 E N -2.531 117.676 120.200 0.012 0.000 2.122 24 E HA -0.215 4.120 4.350 -0.026 0.000 0.190 24 E C 0.314 176.873 176.600 -0.069 0.000 0.977 24 E CA 0.463 56.841 56.400 -0.037 0.000 0.820 24 E CB 0.588 30.249 29.700 -0.064 0.000 0.770 24 E HN 0.086 8.459 8.360 0.050 0.017 0.462 25 Q N -2.440 117.308 119.800 -0.088 0.000 2.849 25 Q HA 0.032 4.349 4.340 -0.039 0.000 0.267 25 Q C -2.493 173.490 176.000 -0.029 0.000 0.957 25 Q CA 0.204 55.948 55.803 -0.099 0.000 0.856 25 Q CB 2.140 30.768 28.738 -0.183 0.000 1.740 25 Q HN -0.641 7.604 8.270 -0.042 0.000 0.441 26 Q N 2.545 122.379 119.800 0.056 0.000 2.274 26 Q HA 0.804 5.524 4.340 0.313 -0.192 0.260 26 Q C -0.557 175.537 176.000 0.158 0.000 0.974 26 Q CA -1.244 54.660 55.803 0.168 0.000 0.876 26 Q CB 2.836 31.654 28.738 0.132 0.000 1.297 26 Q HN 0.141 8.430 8.270 0.032 0.000 0.446 27 T N 6.070 120.775 114.554 0.252 0.000 2.786 27 T HA 0.202 4.636 4.350 0.140 0.000 0.283 27 T C -1.465 173.324 174.700 0.147 0.000 0.992 27 T CA -0.265 61.957 62.100 0.204 0.000 0.954 27 T CB 1.506 70.563 68.868 0.314 0.000 0.934 27 T HN 0.838 9.168 8.240 0.336 0.112 0.440 28 E N 8.272 128.530 120.200 0.097 0.000 2.014 28 E HA 0.313 4.845 4.350 0.081 -0.133 0.275 28 E C -0.749 175.878 176.600 0.045 0.000 0.997 28 E CA -0.691 55.752 56.400 0.071 0.000 0.804 28 E CB 0.162 29.897 29.700 0.058 0.000 1.090 28 E HN 0.543 8.954 8.360 0.085 0.000 0.401 29 I N 7.018 127.605 120.570 0.029 0.000 2.392 29 I HA 0.286 4.453 4.170 -0.005 0.000 0.295 29 I C -0.879 175.226 176.117 -0.020 0.000 0.985 29 I CA -1.945 59.350 61.300 -0.009 0.000 1.221 29 I CB 1.833 39.802 38.000 -0.052 0.000 1.366 29 I HN 0.651 8.885 8.210 0.040 0.000 0.467 30 T N 8.978 123.516 114.554 -0.026 0.000 2.772 30 T HA 0.505 5.035 4.350 -0.018 -0.191 0.288 30 T C -0.959 173.707 174.700 -0.057 0.000 0.994 30 T CA -0.622 61.462 62.100 -0.027 0.000 0.951 30 T CB 0.965 69.828 68.868 -0.008 0.000 0.933 30 T HN 0.275 8.499 8.240 -0.026 0.000 0.447 31 L N 6.778 127.952 121.223 -0.081 0.000 2.341 31 L HA 0.359 4.631 4.340 -0.113 0.000 0.278 31 L C -1.462 175.316 176.870 -0.154 0.000 1.005 31 L CA -1.206 53.559 54.840 -0.125 0.000 0.818 31 L CB 2.932 44.894 42.059 -0.162 0.000 1.259 31 L HN 0.653 8.842 8.230 -0.068 0.000 0.418 32 R N 5.016 125.417 120.500 -0.165 0.000 2.196 32 R HA 0.166 4.545 4.340 -0.208 -0.164 0.340 32 R C -0.659 175.444 176.300 -0.329 0.000 1.043 32 R CA -0.345 55.629 56.100 -0.210 0.000 0.883 32 R CB -0.001 30.218 30.300 -0.136 0.000 1.078 32 R HN 0.370 8.555 8.270 -0.143 0.000 0.462 33 V N 2.982 122.554 119.914 -0.569 0.000 2.769 33 V HA 0.409 4.256 4.120 -0.455 0.000 0.312 33 V C -0.407 175.197 176.094 -0.816 0.000 1.058 33 V CA -2.595 59.295 62.300 -0.682 0.000 0.952 33 V CB 2.887 34.217 31.823 -0.821 0.000 1.019 33 V HN 0.761 8.543 8.190 -0.681 0.000 0.445 34 S N 3.511 118.903 115.700 -0.514 0.000 2.572 34 S HA 0.163 4.577 4.470 -0.351 -0.154 0.228 34 S C 1.213 175.686 174.600 -0.211 0.000 0.963 34 S CA 0.672 58.670 58.200 -0.335 0.000 0.939 34 S CB 0.093 63.182 63.200 -0.185 0.000 0.804 34 S HN 0.446 8.512 8.310 -0.407 0.000 0.480 35 G N 1.535 110.155 108.800 -0.300 0.000 2.609 35 G HA2 -0.475 3.610 3.960 0.210 0.000 0.235 35 G HA3 -0.475 3.651 3.960 0.277 0.000 0.235 35 G C -0.056 174.859 174.900 0.025 0.000 1.177 35 G CA 1.582 46.725 45.100 0.072 0.000 0.707 35 G HN 0.457 8.278 8.290 -0.625 0.094 0.513 36 D N -1.151 119.234 120.400 -0.026 0.000 2.363 36 D HA -0.133 4.509 4.640 0.002 0.000 0.226 36 D C -0.540 175.735 176.300 -0.041 0.000 1.020 36 D CA 0.792 54.779 54.000 -0.021 0.000 0.892 36 D CB -0.413 40.372 40.800 -0.026 0.000 0.900 36 D HN -0.191 8.032 8.370 -0.048 0.118 0.531 37 L N 0.200 121.361 121.223 -0.104 0.000 2.360 37 L HA 0.003 4.226 4.340 -0.196 0.000 0.276 37 L C -0.983 175.821 176.870 -0.109 0.000 1.121 37 L CA -0.274 54.461 54.840 -0.176 0.000 0.845 37 L CB 1.335 43.241 42.059 -0.255 0.000 1.143 37 L HN -0.798 7.250 8.230 -0.129 0.105 0.452 38 H N 4.303 123.367 119.070 -0.010 0.000 2.615 38 H HA 0.159 4.875 4.556 0.052 -0.129 0.363 38 H C 1.189 176.541 175.328 0.041 0.000 1.148 38 H CA -1.100 54.969 56.048 0.034 0.000 1.401 38 H CB 1.005 30.797 29.762 0.050 0.000 1.461 38 H HN 0.210 8.240 8.280 -0.417 0.000 0.588 39 I N 2.369 123.064 120.570 0.209 0.000 2.194 39 I HA -0.413 3.799 4.170 0.071 0.000 0.246 39 I C 1.670 177.882 176.117 0.159 0.000 1.093 39 I CA 2.633 64.019 61.300 0.143 0.000 1.355 39 I CB -1.682 36.418 38.000 0.168 0.000 1.046 39 I HN 0.464 8.834 8.210 0.267 0.000 0.413 40 G N -2.122 106.853 108.800 0.291 0.000 2.450 40 G HA2 -0.310 3.777 3.960 0.211 0.000 0.220 40 G HA3 -0.310 3.847 3.960 0.328 0.000 0.220 40 G C 1.156 176.168 174.900 0.187 0.000 1.130 40 G CA 2.210 47.475 45.100 0.275 0.000 0.760 40 G HN -0.395 8.113 8.290 0.381 0.011 0.557 41 G N 0.596 109.422 108.800 0.043 0.000 2.403 41 G HA2 -0.186 3.753 3.960 -0.036 0.000 0.216 41 G HA3 -0.186 3.520 3.960 -0.424 0.000 0.216 41 G C 1.184 176.000 174.900 -0.140 0.000 1.154 41 G CA 1.764 46.770 45.100 -0.157 0.000 0.784 41 G HN -0.311 7.879 8.290 0.045 0.127 0.538 42 V N 3.584 123.415 119.914 -0.139 0.000 2.343 42 V HA -0.449 3.552 4.120 -0.199 0.000 0.247 42 V C 1.897 177.879 176.094 -0.187 0.000 1.051 42 V CA 3.374 65.577 62.300 -0.161 0.000 1.036 42 V CB -0.496 31.250 31.823 -0.129 0.000 0.654 42 V HN -0.918 7.115 8.190 -0.126 0.081 0.451 43 M N -1.233 118.330 119.600 -0.061 0.000 2.108 43 M HA -0.456 3.910 4.480 -0.190 0.000 0.261 43 M C 2.523 178.729 176.300 -0.158 0.000 1.066 43 M CA 4.078 59.373 55.300 -0.008 0.000 1.107 43 M CB -0.412 32.397 32.600 0.349 0.000 1.356 43 M HN -0.238 8.064 8.290 0.020 0.000 0.406 44 L N -0.838 120.349 121.223 -0.061 0.000 2.056 44 L HA -0.247 4.014 4.340 -0.131 0.000 0.207 44 L C 1.257 177.983 176.870 -0.241 0.000 1.078 44 L CA 3.267 58.038 54.840 -0.116 0.000 0.749 44 L CB -0.372 41.675 42.059 -0.020 0.000 0.901 44 L HN -0.550 7.674 8.230 0.003 0.007 0.433 45 K N -0.886 119.372 120.400 -0.237 0.000 2.097 45 K HA -0.288 4.092 4.320 -0.192 -0.175 0.206 45 K C 2.576 178.981 176.600 -0.325 0.000 1.049 45 K CA 2.958 59.101 56.287 -0.241 0.000 0.933 45 K CB -0.336 32.037 32.500 -0.212 0.000 0.717 45 K HN -0.560 7.483 8.250 -0.205 0.084 0.442 46 L N -0.668 120.255 121.223 -0.500 0.000 1.989 46 L HA -0.319 3.745 4.340 -0.462 0.000 0.211 46 L C 1.798 178.320 176.870 -0.580 0.000 1.071 46 L CA 3.198 57.645 54.840 -0.655 0.000 0.749 46 L CB -1.320 39.946 42.059 -1.323 0.000 0.890 46 L HN -0.118 7.795 8.230 -0.528 0.000 0.431 47 V N -1.887 117.616 119.914 -0.685 0.000 2.392 47 V HA -0.532 3.143 4.120 -0.742 0.000 0.249 47 V C 2.501 178.427 176.094 -0.281 0.000 1.059 47 V CA 4.350 66.282 62.300 -0.613 0.000 1.051 47 V CB -1.013 30.373 31.823 -0.728 0.000 0.658 47 V HN -0.692 7.045 8.190 -0.755 0.000 0.455 48 E N -1.014 119.046 120.200 -0.233 0.000 2.150 48 E HA -0.317 3.982 4.350 -0.085 0.000 0.193 48 E C 2.235 178.778 176.600 -0.096 0.000 0.985 48 E CA 2.545 58.869 56.400 -0.127 0.000 0.814 48 E CB -0.340 29.290 29.700 -0.116 0.000 0.752 48 E HN -0.541 7.552 8.360 -0.285 0.096 0.466 49 Q N -1.653 118.069 119.800 -0.131 0.000 2.016 49 Q HA -0.227 4.071 4.340 -0.069 0.000 0.200 49 Q C 1.951 177.933 176.000 -0.031 0.000 0.978 49 Q CA 2.249 58.000 55.803 -0.087 0.000 0.833 49 Q CB 0.178 28.847 28.738 -0.116 0.000 0.895 49 Q HN -0.275 7.762 8.270 -0.195 0.116 0.427 50 M N -3.163 116.428 119.600 -0.016 0.000 2.099 50 M HA -0.191 4.343 4.480 0.089 0.000 0.262 50 M C 0.124 176.488 176.300 0.106 0.000 1.067 50 M CA 1.379 56.733 55.300 0.088 0.000 1.124 50 M CB 0.755 33.474 32.600 0.199 0.000 1.353 50 M HN -0.356 7.885 8.290 -0.082 0.000 0.410 51 N N 0.011 118.769 118.700 0.098 0.000 2.608 51 N HA -0.370 4.436 4.740 0.110 0.000 0.273 51 N C -1.799 173.801 175.510 0.151 0.000 1.133 51 N CA 0.974 54.088 53.050 0.107 0.000 0.726 51 N CB -1.165 37.356 38.487 0.056 0.000 0.890 51 N HN -0.299 8.115 8.380 0.056 0.000 0.548 52 I N -0.219 120.496 120.570 0.240 0.000 2.545 52 I HA 0.169 4.419 4.170 0.133 0.000 0.292 52 I C -0.619 175.579 176.117 0.135 0.000 1.040 52 I CA -0.815 60.604 61.300 0.198 0.000 1.068 52 I CB 2.570 40.734 38.000 0.273 0.000 1.251 52 I HN 0.056 8.467 8.210 0.335 0.000 0.424 53 A N 8.820 131.672 122.820 0.055 0.000 3.037 53 A HA 0.098 4.438 4.320 0.033 0.000 0.272 53 A C -1.176 176.369 177.584 -0.066 0.000 1.723 53 A CA -0.025 52.019 52.037 0.011 0.000 1.413 53 A CB -1.414 17.593 19.000 0.011 0.000 1.112 53 A HN 0.554 8.735 8.150 0.051 0.000 0.606 54 Q N 1.668 121.367 119.800 -0.168 0.000 2.456 54 Q HA 0.166 4.391 4.340 -0.193 0.000 0.284 54 Q C -2.117 173.629 176.000 -0.423 0.000 1.061 54 Q CA -1.680 53.937 55.803 -0.309 0.000 0.799 54 Q CB 2.494 30.976 28.738 -0.427 0.000 1.445 54 Q HN -0.203 7.920 8.270 -0.144 0.060 0.411 55 D N 0.452 120.667 120.400 -0.308 0.000 2.352 55 D HA 0.048 4.634 4.640 -0.090 0.000 0.245 55 D C -0.343 175.834 176.300 -0.206 0.000 1.224 55 D CA -0.017 53.874 54.000 -0.181 0.000 0.879 55 D CB 0.473 41.220 40.800 -0.088 0.000 1.057 55 D HN 0.277 8.497 8.370 -0.251 0.000 0.491 56 W N 7.599 128.943 121.300 0.073 0.000 1.606 56 W HA 0.055 4.777 4.660 0.103 0.000 0.455 56 W C -0.099 176.533 176.519 0.188 0.000 0.711 56 W CA -1.046 56.383 57.345 0.139 0.000 1.876 56 W CB -1.705 27.837 29.460 0.137 0.000 1.776 56 W HN 0.296 8.549 8.180 0.123 0.000 0.229 57 S N 1.077 116.889 115.700 0.188 0.000 2.380 57 S HA -0.253 4.308 4.470 0.076 -0.045 0.229 57 S C 0.167 174.823 174.600 0.094 0.000 1.043 57 S CA 2.604 60.851 58.200 0.078 0.000 1.038 57 S CB 0.405 63.557 63.200 -0.079 0.000 0.872 57 S HN -0.371 7.935 8.310 0.072 0.047 0.456 58 D N -1.112 119.364 120.400 0.126 0.000 2.452 58 D HA 0.125 4.718 4.640 -0.077 0.000 0.226 58 D C -2.293 174.061 176.300 0.089 0.000 1.366 58 D CA -0.044 53.965 54.000 0.015 0.000 0.986 58 D CB 0.880 41.642 40.800 -0.063 0.000 1.420 58 D HN -0.377 8.091 8.370 0.179 0.009 0.583 59 Y N 0.260 120.617 120.300 0.094 0.000 2.509 59 Y HA 0.743 5.265 4.550 -0.046 0.000 0.341 59 Y C -2.426 173.518 175.900 0.074 0.000 1.038 59 Y CA -3.391 54.723 58.100 0.024 0.000 1.089 59 Y CB 2.313 40.815 38.460 0.069 0.000 1.241 59 Y HN -0.111 7.859 8.280 -0.517 0.000 0.468 60 A N -0.477 122.431 122.820 0.146 0.000 2.511 60 A HA 0.279 4.857 4.320 0.430 0.000 0.293 60 A C -2.923 174.868 177.584 0.346 0.000 1.098 60 A CA -0.592 51.638 52.037 0.322 0.000 0.643 60 A CB 2.728 21.913 19.000 0.309 0.000 1.302 60 A HN -0.084 7.990 8.150 -0.126 0.000 0.446 61 L N -1.459 120.018 121.223 0.422 0.000 2.307 61 L HA 0.437 5.134 4.340 0.416 -0.108 0.282 61 L C -1.048 175.998 176.870 0.294 0.000 1.051 61 L CA -1.166 53.894 54.840 0.365 0.000 0.804 61 L CB 2.271 44.491 42.059 0.269 0.000 1.197 61 L HN 0.320 8.782 8.230 0.387 0.000 0.431 62 W N 5.279 126.547 121.300 -0.053 0.000 2.318 62 W HA 0.428 5.022 4.660 -0.370 -0.155 0.315 62 W C -2.397 174.103 176.519 -0.033 0.000 1.033 62 W CA -2.013 55.166 57.345 -0.277 0.000 1.275 62 W CB 2.942 32.047 29.460 -0.593 0.000 1.250 62 W HN 1.264 9.495 8.180 0.277 0.115 0.421 63 W N 10.006 130.868 121.300 -0.730 0.000 2.437 63 W HA 0.206 4.667 4.660 -0.332 0.000 0.312 63 W C -0.333 175.636 176.519 -0.917 0.000 1.242 63 W CA -2.597 54.391 57.345 -0.595 0.000 1.340 63 W CB -0.473 28.752 29.460 -0.393 0.000 1.327 63 W HN 0.935 8.863 8.180 -0.420 0.000 0.476 64 E N 7.458 127.571 120.200 -0.145 0.000 2.072 64 E HA -0.421 3.763 4.350 -0.276 0.000 0.191 64 E C 0.803 177.323 176.600 -0.133 0.000 0.985 64 E CA 2.801 59.121 56.400 -0.133 0.000 0.801 64 E CB -0.212 29.559 29.700 0.118 0.000 0.750 64 E HN -0.196 8.223 8.360 0.099 0.000 0.452 65 Q N -4.393 115.388 119.800 -0.033 0.000 2.482 65 Q HA -0.109 4.175 4.340 -0.094 0.000 0.209 65 Q C 0.853 176.578 176.000 -0.459 0.000 0.961 65 Q CA 1.451 57.164 55.803 -0.150 0.000 0.945 65 Q CB 0.259 29.014 28.738 0.029 0.000 1.012 65 Q HN -0.098 8.341 8.270 0.281 0.000 0.515 66 K N -3.577 116.373 120.400 -0.750 0.000 2.491 66 K HA 0.099 4.068 4.320 -0.585 0.000 0.211 66 K C -1.038 175.220 176.600 -0.570 0.000 1.210 66 K CA -0.830 54.988 56.287 -0.781 0.000 1.003 66 K CB 1.532 33.259 32.500 -1.288 0.000 1.009 66 K HN -0.778 6.964 8.250 -0.727 0.072 0.577 67 R N -2.749 117.353 120.500 -0.664 0.000 2.992 67 R HA -0.426 3.091 4.340 -1.460 -0.053 0.263 67 R C -1.179 174.656 176.300 -0.774 0.000 0.902 67 R CA 1.005 56.631 56.100 -0.791 0.000 0.667 67 R CB -3.122 27.078 30.300 -0.166 0.000 1.504 67 R HN 0.016 7.765 8.270 -0.674 0.117 0.489 68 C N -4.417 114.205 119.300 -1.129 0.000 3.171 68 C HA 0.335 4.732 4.460 -0.104 0.000 0.336 68 C C -2.241 172.581 174.990 -0.279 0.000 1.198 68 C CA -2.353 56.419 59.018 -0.410 0.000 1.319 68 C CB 3.145 30.770 27.740 -0.192 0.000 1.682 68 C HN -0.265 6.947 8.230 -1.697 0.000 0.497 69 W N 1.461 122.852 121.300 0.152 0.000 2.361 69 W HA 0.442 5.464 4.660 0.337 -0.160 0.309 69 W C -0.210 176.395 176.519 0.142 0.000 1.122 69 W CA -1.491 56.000 57.345 0.244 0.000 1.208 69 W CB 0.716 30.330 29.460 0.256 0.000 1.246 69 W HN 0.187 8.664 8.180 0.495 0.000 0.490 70 L N 4.254 125.684 121.223 0.345 0.000 2.515 70 L HA -0.078 4.380 4.340 0.198 0.000 0.281 70 L C -0.265 176.730 176.870 0.208 0.000 1.131 70 L CA 0.408 55.390 54.840 0.236 0.000 0.905 70 L CB -1.912 40.266 42.059 0.197 0.000 1.246 70 L HN 0.993 9.320 8.230 0.352 0.113 0.463 71 L N 1.187 122.487 121.223 0.128 0.000 2.966 71 L HA 0.210 4.601 4.340 0.085 0.000 0.262 71 L C 0.287 177.148 176.870 -0.015 0.000 1.165 71 L CA -0.236 54.643 54.840 0.064 0.000 0.978 71 L CB 0.579 42.666 42.059 0.045 0.000 1.337 71 L HN -0.207 8.083 8.230 0.100 0.000 0.563 72 K N 0.458 120.826 120.400 -0.054 0.000 2.518 72 K HA 0.137 4.327 4.320 -0.217 0.000 0.244 72 K C 0.547 177.183 176.600 0.060 0.000 1.232 72 K CA -1.212 54.973 56.287 -0.170 0.000 1.189 72 K CB -2.683 29.506 32.500 -0.517 0.000 1.737 72 K HN 0.011 8.206 8.250 -0.008 0.051 0.333 73 T N -1.264 113.353 114.554 0.104 0.000 2.915 73 T HA -0.263 4.206 4.350 0.199 0.000 0.269 73 T C 0.654 175.498 174.700 0.240 0.000 1.071 73 T CA 3.085 65.292 62.100 0.179 0.000 1.132 73 T CB 0.176 69.127 68.868 0.138 0.000 0.878 73 T HN -0.313 7.903 8.240 0.059 0.059 0.479 74 H N 0.408 119.555 119.070 0.127 0.000 2.556 74 H HA -0.064 4.494 4.556 0.002 0.000 0.268 74 H C -0.830 174.734 175.328 0.395 0.000 0.996 74 H CA -0.121 56.023 56.048 0.160 0.000 1.157 74 H CB 0.175 30.030 29.762 0.156 0.000 1.355 74 H HN 0.145 8.546 8.280 0.259 0.034 0.597 75 W N -0.640 120.668 121.300 0.013 0.000 2.516 75 W HA 0.231 4.823 4.660 -0.113 0.000 0.343 75 W C -0.884 175.667 176.519 0.052 0.000 1.094 75 W CA -2.014 55.323 57.345 -0.014 0.000 1.250 75 W CB 1.642 31.125 29.460 0.039 0.000 1.308 75 W HN -0.351 7.876 8.180 0.431 0.212 0.588 76 T N -1.697 112.976 114.554 0.198 0.000 2.816 76 T HA 0.037 4.608 4.350 0.168 -0.120 0.282 76 T C 1.384 176.177 174.700 0.155 0.000 0.993 76 T CA -1.114 61.072 62.100 0.143 0.000 0.994 76 T CB 1.405 70.307 68.868 0.056 0.000 1.025 76 T HN 0.017 8.301 8.240 0.074 0.000 0.529 77 L N 0.108 121.398 121.223 0.113 0.000 2.012 77 L HA -0.325 4.079 4.340 0.105 0.000 0.210 77 L C 1.808 178.774 176.870 0.160 0.000 1.073 77 L CA 4.186 59.108 54.840 0.136 0.000 0.748 77 L CB -0.870 41.297 42.059 0.179 0.000 0.891 77 L HN 0.518 8.790 8.230 0.071 0.000 0.431 78 D N -2.324 118.169 120.400 0.156 0.000 2.178 78 D HA -0.289 4.432 4.640 0.134 0.000 0.202 78 D C 2.433 178.782 176.300 0.082 0.000 0.974 78 D CA 3.279 57.353 54.000 0.123 0.000 0.841 78 D CB 0.157 41.020 40.800 0.105 0.000 0.953 78 D HN -0.308 8.145 8.370 0.139 0.000 0.478 79 K N -0.743 119.694 120.400 0.062 0.000 2.062 79 K HA -0.159 4.127 4.320 -0.057 0.000 0.205 79 K C 1.544 178.259 176.600 0.192 0.000 1.051 79 K CA 2.005 58.294 56.287 0.003 0.000 0.941 79 K CB -0.200 32.196 32.500 -0.174 0.000 0.719 79 K HN -0.434 7.754 8.250 0.067 0.103 0.440 80 C N -2.970 116.516 119.300 0.309 0.000 2.440 80 C HA -0.160 4.635 4.460 0.559 0.000 0.278 80 C C 1.204 176.405 174.990 0.351 0.000 1.295 80 C CA 2.171 61.429 59.018 0.400 0.000 1.738 80 C CB 1.422 29.353 27.740 0.318 0.000 1.987 80 C HN -0.031 8.351 8.230 0.254 0.000 0.492 81 G N -1.749 107.193 108.800 0.237 0.000 2.168 81 G HA2 -0.344 3.710 3.960 0.156 0.000 0.197 81 G HA3 -0.344 3.814 3.960 0.329 0.000 0.197 81 G C -1.288 173.735 174.900 0.205 0.000 0.997 81 G CA -0.384 44.863 45.100 0.245 0.000 0.658 81 G HN 0.031 8.324 8.290 0.177 0.103 0.513 82 V N 1.689 121.539 119.914 -0.107 0.000 2.385 82 V HA 0.079 3.838 4.120 -0.601 0.000 0.269 82 V C -1.997 173.946 176.094 -0.252 0.000 1.043 82 V CA -0.640 61.325 62.300 -0.559 0.000 0.906 82 V CB 0.514 31.646 31.823 -1.151 0.000 0.995 82 V HN -0.677 7.492 8.190 -0.036 0.000 0.467 83 Q N 5.987 125.572 119.800 -0.358 0.000 3.022 83 Q HA 0.281 3.920 4.340 -1.170 0.000 0.313 83 Q C 0.257 175.864 176.000 -0.656 0.000 1.018 83 Q CA -1.616 53.692 55.803 -0.825 0.000 0.799 83 Q CB 3.327 31.544 28.738 -0.869 0.000 1.498 83 Q HN -0.074 8.029 8.270 -0.278 0.000 0.494 84 A N -0.839 121.445 122.820 -0.893 0.000 2.172 84 A HA -0.145 4.141 4.320 -0.057 0.000 0.216 84 A C -0.041 177.441 177.584 -0.170 0.000 1.154 84 A CA 2.296 54.162 52.037 -0.285 0.000 0.701 84 A CB -0.551 18.364 19.000 -0.141 0.000 0.789 84 A HN 0.533 7.757 8.150 -1.543 0.000 0.465 85 D N -3.146 117.129 120.400 -0.208 0.000 2.348 85 D HA -0.107 4.489 4.640 -0.073 0.000 0.216 85 D C -0.572 175.717 176.300 -0.020 0.000 0.970 85 D CA 1.188 55.131 54.000 -0.094 0.000 0.889 85 D CB 0.186 40.932 40.800 -0.090 0.000 0.912 85 D HN -0.081 8.034 8.370 -0.325 0.059 0.524 86 A N -1.527 121.280 122.820 -0.020 0.000 2.340 86 A HA 0.160 4.791 4.320 0.137 -0.228 0.331 86 A C -1.632 175.966 177.584 0.024 0.000 1.140 86 A CA -1.325 50.761 52.037 0.083 0.000 0.801 86 A CB 2.298 21.427 19.000 0.215 0.000 1.234 86 A HN -0.398 7.513 8.150 -0.104 0.176 0.469 87 N N 0.153 118.902 118.700 0.082 0.000 2.479 87 N HA 0.004 4.765 4.740 0.034 0.000 0.285 87 N C -1.244 174.283 175.510 0.028 0.000 1.075 87 N CA 0.174 53.258 53.050 0.057 0.000 0.967 87 N CB 1.911 40.449 38.487 0.084 0.000 1.137 87 N HN 0.061 8.807 8.380 0.146 -0.279 0.472 88 L N 4.441 125.667 121.223 0.005 0.000 2.381 88 L HA 0.352 4.667 4.340 -0.042 0.000 0.274 88 L C -2.737 174.189 176.870 0.094 0.000 0.988 88 L CA -0.879 53.953 54.840 -0.014 0.000 0.824 88 L CB 3.911 45.916 42.059 -0.090 0.000 1.263 88 L HN -0.360 7.885 8.230 0.025 0.000 0.410 89 L N 6.607 127.928 121.223 0.163 0.000 2.295 89 L HA 0.653 5.291 4.340 0.202 -0.178 0.285 89 L C -2.634 174.401 176.870 0.274 0.000 1.035 89 L CA -1.499 53.482 54.840 0.234 0.000 0.806 89 L CB 3.135 45.395 42.059 0.335 0.000 1.214 89 L HN 0.905 9.221 8.230 0.142 0.000 0.426 90 F N 9.271 129.279 119.950 0.096 0.000 2.334 90 F HA 0.613 5.215 4.527 0.125 0.000 0.367 90 F C -1.883 173.983 175.800 0.109 0.000 1.115 90 F CA -1.534 56.517 58.000 0.086 0.000 1.116 90 F CB 2.065 41.064 39.000 -0.002 0.000 1.230 90 F HN 1.029 9.379 8.300 0.311 0.136 0.484 91 T N 9.495 123.855 114.554 -0.324 0.000 2.952 91 T HA 0.560 4.908 4.350 -0.201 -0.118 0.305 91 T C -2.425 172.227 174.700 -0.079 0.000 1.064 91 T CA -3.546 58.446 62.100 -0.181 0.000 1.008 91 T CB 2.523 71.377 68.868 -0.024 0.000 1.078 91 T HN 0.076 8.184 8.240 -0.220 0.000 0.459 92 P HA 0.129 4.707 4.420 0.113 -0.090 0.271 92 P C -0.900 176.519 177.300 0.198 0.000 1.220 92 P CA -0.182 63.008 63.100 0.151 0.000 0.768 92 P CB 0.331 32.194 31.700 0.271 0.000 0.848 93 Q N 1.025 120.854 119.800 0.047 0.000 2.482 93 Q HA -0.241 3.948 4.340 -0.251 0.000 0.209 93 Q C 0.385 176.355 176.000 -0.049 0.000 0.961 93 Q CA 0.443 56.089 55.803 -0.263 0.000 0.945 93 Q CB -0.162 28.119 28.738 -0.761 0.000 1.012 93 Q HN -0.056 8.234 8.270 0.033 0.000 0.515 94 H N -2.401 116.632 119.070 -0.062 0.000 2.936 94 H HA -0.372 4.189 4.556 0.008 0.000 0.276 94 H C -0.635 174.659 175.328 -0.056 0.000 1.216 94 H CA 1.101 57.130 56.048 -0.032 0.000 1.132 94 H CB -0.655 29.089 29.762 -0.029 0.000 1.303 94 H HN -0.603 7.668 8.280 0.105 0.072 0.370 95 K N -7.694 112.664 120.400 -0.070 0.000 1.662 95 K HA -0.521 3.869 4.320 -0.102 -0.132 0.637 95 K C -1.710 174.849 176.600 -0.068 0.000 1.779 95 K CA 0.976 57.209 56.287 -0.091 0.000 1.097 95 K CB -0.953 31.486 32.500 -0.101 0.000 1.876 95 K HN -0.257 7.910 8.250 -0.067 0.042 0.629 96 M N 0.000 119.561 119.600 -0.064 0.000 2.572 96 M HA 0.000 4.456 4.480 -0.040 0.000 0.227 96 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 96 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 96 M HN 0.000 8.249 8.290 -0.069 0.000 0.411