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 2jrt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLKRVDGPR QVTLPDGTVL SRADLPPLDT RRWVASRKAA VVKAVIHGLI DATA SEQUENCE TEREALDRYS LSEEEFALWR SAVAAHGEKA LKVTMIQKYR QLHHH 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 4.378 4.480 -0.169 0.000 0.227 1 M C 0.000 176.028 176.300 -0.453 0.000 1.140 1 M CA 0.000 55.142 55.300 -0.263 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 Y N 1.022 121.314 120.300 -0.014 0.000 2.326 2 Y HA 0.306 4.846 4.550 -0.015 0.000 0.329 2 Y C 0.983 176.872 175.900 -0.019 0.000 0.973 2 Y CA -0.473 57.617 58.100 -0.016 0.000 1.162 2 Y CB 0.691 39.142 38.460 -0.014 0.000 1.147 2 Y HN 0.334 8.653 8.280 0.065 0.000 0.456 3 L N 2.030 123.317 121.223 0.106 0.000 3.153 3 L HA -0.415 3.945 4.340 0.033 0.000 0.369 3 L C -0.383 176.494 176.870 0.011 0.000 3.110 3 L CA 1.412 56.280 54.840 0.048 0.000 2.423 3 L CB -0.372 41.716 42.059 0.048 0.000 2.474 3 L HN 0.634 8.922 8.230 0.097 0.000 0.797 4 K N -0.041 120.369 120.400 0.015 0.000 2.142 4 K HA 0.088 4.398 4.320 -0.016 0.000 0.250 4 K C -0.981 175.608 176.600 -0.019 0.000 1.148 4 K CA -0.441 55.842 56.287 -0.006 0.000 1.040 4 K CB -1.619 30.881 32.500 -0.001 0.000 1.569 4 K HN -0.166 8.022 8.250 0.042 0.087 0.361 5 R N 3.899 124.383 120.500 -0.028 0.000 2.472 5 R HA 0.189 4.509 4.340 -0.034 0.000 0.294 5 R C -1.177 175.107 176.300 -0.028 0.000 1.243 5 R CA -0.135 55.944 56.100 -0.034 0.000 1.023 5 R CB 0.975 31.246 30.300 -0.049 0.000 1.157 5 R HN -0.392 7.824 8.270 -0.026 0.038 0.530 6 V N 7.752 127.653 119.914 -0.022 0.000 2.267 6 V HA 0.095 4.205 4.120 -0.016 0.000 0.254 6 V C -0.731 175.359 176.094 -0.007 0.000 1.144 6 V CA -0.290 62.002 62.300 -0.015 0.000 0.992 6 V CB -0.311 31.505 31.823 -0.012 0.000 1.199 6 V HN 0.265 8.442 8.190 -0.022 0.000 0.493 7 D N 7.168 127.564 120.400 -0.007 0.000 2.478 7 D HA 0.140 4.778 4.640 -0.004 0.000 0.269 7 D C 0.398 176.705 176.300 0.011 0.000 1.232 7 D CA -0.507 53.492 54.000 -0.002 0.000 1.059 7 D CB 2.637 43.433 40.800 -0.007 0.000 1.104 7 D HN -0.210 8.155 8.370 -0.010 0.000 0.566 8 G N -1.502 107.307 108.800 0.014 0.000 2.525 8 G HA2 -0.206 3.769 3.960 0.026 0.000 0.685 8 G HA3 -0.206 4.046 3.960 0.034 -0.272 0.685 8 G C -2.773 172.141 174.900 0.023 0.000 1.290 8 G CA -0.709 44.406 45.100 0.025 0.000 0.915 8 G HN -0.106 8.189 8.290 0.008 0.000 0.548 9 P HA 0.316 4.746 4.420 0.016 0.000 0.274 9 P C -0.369 176.946 177.300 0.025 0.000 1.237 9 P CA -1.125 61.988 63.100 0.022 0.000 0.793 9 P CB 0.886 32.598 31.700 0.020 0.000 0.977 10 R N -2.835 117.676 120.500 0.019 0.000 2.148 10 R HA -0.235 4.120 4.340 0.025 0.000 0.223 10 R C -0.859 175.456 176.300 0.026 0.000 1.088 10 R CA 2.212 58.325 56.100 0.022 0.000 0.985 10 R CB 0.251 30.560 30.300 0.016 0.000 0.880 10 R HN 0.306 8.584 8.270 0.014 0.000 0.451 11 Q N -3.571 116.240 119.800 0.020 0.000 2.284 11 Q HA 0.557 5.068 4.340 0.028 -0.155 0.269 11 Q C -1.435 174.566 176.000 0.002 0.000 1.026 11 Q CA -1.712 54.101 55.803 0.016 0.000 0.831 11 Q CB 3.569 32.313 28.738 0.010 0.000 1.322 11 Q HN -0.680 7.572 8.270 0.015 0.027 0.419 12 V N -1.566 118.345 119.914 -0.005 0.000 3.093 12 V HA 0.577 4.667 4.120 -0.050 0.000 0.320 12 V C -1.666 174.350 176.094 -0.130 0.000 1.093 12 V CA -3.194 59.072 62.300 -0.056 0.000 1.016 12 V CB 3.551 35.362 31.823 -0.021 0.000 1.096 12 V HN 0.942 9.038 8.190 0.014 0.103 0.452 13 T N 2.799 117.207 114.554 -0.243 0.000 2.895 13 T HA 0.415 4.791 4.350 -0.150 -0.116 0.283 13 T C -0.845 173.592 174.700 -0.438 0.000 1.014 13 T CA -0.615 61.341 62.100 -0.240 0.000 1.037 13 T CB 1.559 70.333 68.868 -0.156 0.000 1.006 13 T HN -0.023 8.053 8.240 -0.272 0.000 0.468 14 L N 3.489 124.579 121.223 -0.221 0.000 2.375 14 L HA 0.597 4.840 4.340 -0.161 0.000 0.268 14 L C 0.236 177.080 176.870 -0.042 0.000 1.058 14 L CA -4.054 50.718 54.840 -0.113 0.000 0.803 14 L CB -0.377 41.685 42.059 0.005 0.000 1.212 14 L HN 0.546 8.698 8.230 -0.130 0.000 0.451 15 P HA -0.042 4.387 4.420 0.015 0.000 0.226 15 P C -0.487 176.820 177.300 0.012 0.000 1.153 15 P CA 1.906 65.024 63.100 0.030 0.000 0.777 15 P CB -0.065 31.667 31.700 0.053 0.000 0.794 16 D N -2.439 117.970 120.400 0.015 0.000 2.224 16 D HA -0.133 4.510 4.640 0.005 0.000 0.205 16 D C 1.020 177.318 176.300 -0.003 0.000 0.965 16 D CA 0.686 54.690 54.000 0.007 0.000 0.852 16 D CB -0.344 40.462 40.800 0.011 0.000 0.947 16 D HN -0.247 8.089 8.370 0.028 0.050 0.494 17 G N -2.147 106.647 108.800 -0.011 0.000 2.179 17 G HA2 -0.269 3.678 3.960 -0.021 0.000 0.220 17 G HA3 -0.269 3.684 3.960 -0.011 0.000 0.220 17 G C -0.521 174.369 174.900 -0.017 0.000 0.990 17 G CA -0.080 45.011 45.100 -0.016 0.000 0.646 17 G HN -0.452 7.652 8.290 -0.014 0.178 0.517 18 T N 1.175 115.721 114.554 -0.015 0.000 2.874 18 T HA 0.063 4.408 4.350 -0.008 0.000 0.281 18 T C -1.356 173.330 174.700 -0.023 0.000 0.994 18 T CA -0.548 61.545 62.100 -0.011 0.000 1.015 18 T CB 1.212 70.081 68.868 0.002 0.000 1.028 18 T HN -0.433 7.738 8.240 -0.011 0.062 0.523 19 V N 1.747 121.654 119.914 -0.013 0.000 2.459 19 V HA 0.426 4.640 4.120 -0.037 -0.117 0.295 19 V C -0.859 175.237 176.094 0.003 0.000 1.029 19 V CA -1.092 61.198 62.300 -0.016 0.000 0.874 19 V CB 1.694 33.511 31.823 -0.010 0.000 0.985 19 V HN 0.230 8.418 8.190 -0.004 0.000 0.438 20 L N 10.243 131.469 121.223 0.003 0.000 2.337 20 L HA 0.401 4.770 4.340 0.047 0.000 0.269 20 L C -1.571 175.326 176.870 0.044 0.000 1.018 20 L CA -1.509 53.355 54.840 0.039 0.000 0.876 20 L CB 1.168 43.268 42.059 0.068 0.000 1.236 20 L HN 1.027 9.139 8.230 -0.022 0.105 0.436 21 S N 5.764 121.492 115.700 0.045 0.000 2.681 21 S HA 0.464 5.070 4.470 0.038 -0.114 0.270 21 S C 1.561 176.200 174.600 0.065 0.000 1.209 21 S CA -0.918 57.309 58.200 0.045 0.000 0.988 21 S CB 1.887 65.108 63.200 0.035 0.000 1.006 21 S HN 0.659 9.372 8.310 0.044 -0.377 0.558 22 R N -0.680 119.855 120.500 0.058 0.000 2.323 22 R HA -0.167 4.225 4.340 0.087 0.000 0.198 22 R C -0.109 176.233 176.300 0.070 0.000 0.988 22 R CA 2.171 58.312 56.100 0.068 0.000 1.041 22 R CB -0.462 29.868 30.300 0.051 0.000 0.926 22 R HN 0.200 8.498 8.270 0.046 0.000 0.476 23 A N -4.299 118.559 122.820 0.062 0.000 2.252 23 A HA 0.040 4.397 4.320 0.063 0.000 0.213 23 A C 0.339 177.966 177.584 0.072 0.000 1.188 23 A CA 0.411 52.484 52.037 0.060 0.000 0.863 23 A CB 0.331 19.356 19.000 0.043 0.000 0.893 23 A HN -0.816 7.286 8.150 0.055 0.081 0.495 24 D N -1.723 118.724 120.400 0.078 0.000 2.317 24 D HA -0.049 4.631 4.640 0.068 0.000 0.211 24 D C 0.477 176.848 176.300 0.119 0.000 0.966 24 D CA 1.151 55.201 54.000 0.083 0.000 0.876 24 D CB 0.457 41.300 40.800 0.072 0.000 0.927 24 D HN -0.463 7.769 8.370 0.075 0.182 0.519 25 L N 0.768 122.086 121.223 0.157 0.000 2.559 25 L HA -0.153 4.340 4.340 0.254 0.000 0.282 25 L C -1.530 175.492 176.870 0.254 0.000 1.232 25 L CA -0.824 54.164 54.840 0.246 0.000 0.885 25 L CB -0.614 41.624 42.059 0.299 0.000 1.131 25 L HN -0.665 7.607 8.230 0.139 0.041 0.498 26 P HA 0.175 4.661 4.420 0.111 0.000 0.270 26 P C -2.358 175.112 177.300 0.283 0.000 1.223 26 P CA -1.677 61.546 63.100 0.204 0.000 0.785 26 P CB -0.747 31.055 31.700 0.169 0.000 0.923 27 P HA -0.032 4.470 4.420 0.137 0.000 0.268 27 P C 0.670 178.112 177.300 0.236 0.000 1.208 27 P CA -0.052 63.123 63.100 0.124 0.000 0.777 27 P CB 0.488 32.193 31.700 0.008 0.000 0.875 28 L N 0.987 122.339 121.223 0.215 0.000 2.341 28 L HA -0.108 4.526 4.340 0.489 0.000 0.214 28 L C 0.919 177.902 176.870 0.188 0.000 1.115 28 L CA 2.126 57.121 54.840 0.258 0.000 0.820 28 L CB -0.050 42.074 42.059 0.108 0.000 0.944 28 L HN 0.099 8.413 8.230 0.140 0.000 0.452 29 D N -4.609 115.842 120.400 0.085 0.000 2.323 29 D HA 0.030 4.708 4.640 0.063 0.000 0.209 29 D C 0.274 176.561 176.300 -0.022 0.000 0.973 29 D CA 0.881 54.905 54.000 0.039 0.000 0.874 29 D CB -0.242 40.566 40.800 0.013 0.000 0.930 29 D HN -0.227 8.150 8.370 0.069 0.035 0.521 30 T N 0.457 114.944 114.554 -0.112 0.000 2.901 30 T HA -0.056 4.155 4.350 -0.232 0.000 0.301 30 T C -0.252 174.196 174.700 -0.419 0.000 1.012 30 T CA -0.012 61.895 62.100 -0.322 0.000 1.135 30 T CB 0.750 69.297 68.868 -0.535 0.000 0.936 30 T HN -0.823 7.322 8.240 -0.067 0.055 0.539 31 R N 4.743 125.037 120.500 -0.344 0.000 2.435 31 R HA 0.048 4.334 4.340 -0.089 0.000 0.221 31 R C 0.288 176.463 176.300 -0.208 0.000 0.885 31 R CA -0.086 55.907 56.100 -0.179 0.000 1.018 31 R CB 0.572 30.890 30.300 0.029 0.000 1.259 31 R HN 0.338 8.445 8.270 -0.273 0.000 0.597 32 R N 2.574 122.918 120.500 -0.260 0.000 2.853 32 R HA -0.061 4.250 4.340 -0.049 0.000 0.238 32 R C -1.024 175.130 176.300 -0.243 0.000 1.538 32 R CA -0.476 55.525 56.100 -0.165 0.000 1.166 32 R CB -1.231 28.992 30.300 -0.128 0.000 1.201 32 R HN 0.033 8.145 8.270 -0.263 0.000 0.606 33 W N 5.283 126.543 121.300 -0.066 0.000 2.581 33 W HA -0.114 4.448 4.660 -0.164 0.000 0.359 33 W C -0.509 175.876 176.519 -0.224 0.000 1.167 33 W CA 0.263 57.508 57.345 -0.167 0.000 1.517 33 W CB -0.394 28.944 29.460 -0.203 0.000 1.519 33 W HN -0.241 8.004 8.180 0.156 0.029 0.431 34 V N -0.854 119.046 119.914 -0.024 0.000 3.264 34 V HA 0.078 4.159 4.120 -0.066 0.000 0.304 34 V C 0.735 176.760 176.094 -0.116 0.000 1.086 34 V CA -2.187 60.072 62.300 -0.068 0.000 1.090 34 V CB 1.263 33.044 31.823 -0.070 0.000 1.112 34 V HN -0.518 7.628 8.190 -0.074 0.000 0.472 35 A N 3.166 125.908 122.820 -0.130 0.000 1.883 35 A HA -0.282 3.887 4.320 -0.252 0.000 0.217 35 A C 1.831 179.327 177.584 -0.147 0.000 1.186 35 A CA 3.861 55.795 52.037 -0.170 0.000 0.624 35 A CB -0.969 17.956 19.000 -0.124 0.000 0.822 35 A HN 0.610 8.699 8.150 -0.101 0.000 0.444 36 S N -1.673 113.975 115.700 -0.087 0.000 2.399 36 S HA -0.256 4.183 4.470 -0.051 0.000 0.231 36 S C 2.275 176.855 174.600 -0.033 0.000 1.022 36 S CA 4.231 62.399 58.200 -0.053 0.000 0.983 36 S CB -0.668 62.512 63.200 -0.032 0.000 0.803 36 S HN 0.182 8.446 8.310 -0.076 0.000 0.480 37 R N 1.079 121.566 120.500 -0.022 0.000 2.090 37 R HA -0.321 4.069 4.340 0.084 0.000 0.228 37 R C 2.156 178.490 176.300 0.057 0.000 1.110 37 R CA 3.398 59.545 56.100 0.078 0.000 0.973 37 R CB -0.267 30.097 30.300 0.107 0.000 0.869 37 R HN -0.600 7.628 8.270 -0.044 0.014 0.440 38 K N -0.265 119.988 120.400 -0.244 0.000 2.057 38 K HA -0.297 3.333 4.320 -1.149 0.000 0.207 38 K C 2.151 178.617 176.600 -0.224 0.000 1.049 38 K CA 3.142 58.988 56.287 -0.736 0.000 0.931 38 K CB -0.186 31.559 32.500 -1.258 0.000 0.714 38 K HN -0.152 7.964 8.250 -0.223 0.000 0.440 39 A N -0.963 121.767 122.820 -0.150 0.000 1.883 39 A HA -0.326 3.955 4.320 -0.065 0.000 0.217 39 A C 1.581 179.185 177.584 0.034 0.000 1.186 39 A CA 3.134 55.139 52.037 -0.053 0.000 0.624 39 A CB -0.805 18.166 19.000 -0.049 0.000 0.822 39 A HN 0.331 8.198 8.150 -0.180 0.176 0.444 40 A N -1.858 120.997 122.820 0.058 0.000 1.908 40 A HA -0.320 4.065 4.320 0.108 0.000 0.218 40 A C 2.335 180.023 177.584 0.173 0.000 1.181 40 A CA 3.020 55.125 52.037 0.114 0.000 0.627 40 A CB -0.834 18.237 19.000 0.119 0.000 0.818 40 A HN -0.183 7.985 8.150 0.031 0.000 0.445 41 V N -1.278 118.759 119.914 0.206 0.000 2.307 41 V HA -0.512 3.798 4.120 0.316 0.000 0.245 41 V C 1.691 177.980 176.094 0.325 0.000 1.045 41 V CA 4.275 66.754 62.300 0.299 0.000 1.024 41 V CB 0.065 32.092 31.823 0.340 0.000 0.651 41 V HN -0.732 7.550 8.190 0.168 0.009 0.449 42 V N 0.002 120.068 119.914 0.253 0.000 2.427 42 V HA -0.530 3.785 4.120 0.325 0.000 0.248 42 V C 1.256 177.426 176.094 0.127 0.000 1.051 42 V CA 4.184 66.570 62.300 0.142 0.000 1.048 42 V CB -0.262 31.481 31.823 -0.134 0.000 0.666 42 V HN -0.139 8.183 8.190 0.220 0.000 0.456 43 K N -1.015 119.442 120.400 0.096 0.000 2.147 43 K HA -0.365 3.917 4.320 -0.063 0.000 0.205 43 K C 2.089 178.783 176.600 0.158 0.000 1.049 43 K CA 3.536 59.869 56.287 0.077 0.000 0.936 43 K CB -0.440 32.155 32.500 0.158 0.000 0.722 43 K HN 0.305 8.614 8.250 0.099 0.000 0.446 44 A N 0.007 122.948 122.820 0.201 0.000 1.877 44 A HA -0.307 4.145 4.320 0.219 0.000 0.216 44 A C 1.587 179.277 177.584 0.176 0.000 1.186 44 A CA 3.234 55.394 52.037 0.205 0.000 0.620 44 A CB -0.732 18.393 19.000 0.209 0.000 0.822 44 A HN -0.541 7.622 8.150 0.203 0.108 0.443 45 V N -0.681 119.349 119.914 0.193 0.000 2.307 45 V HA -0.405 4.034 4.120 0.108 -0.254 0.245 45 V C 3.209 179.371 176.094 0.113 0.000 1.045 45 V CA 3.785 66.181 62.300 0.160 0.000 1.024 45 V CB 0.041 32.011 31.823 0.246 0.000 0.651 45 V HN -0.657 7.683 8.190 0.250 0.000 0.449 46 I N -0.799 119.812 120.570 0.069 0.000 2.226 46 I HA -0.477 3.695 4.170 0.005 0.000 0.245 46 I C 1.369 177.422 176.117 -0.107 0.000 1.100 46 I CA 3.441 64.704 61.300 -0.062 0.000 1.374 46 I CB -0.020 37.857 38.000 -0.207 0.000 1.057 46 I HN -0.073 8.197 8.210 0.099 0.000 0.413 47 H N -4.317 114.792 119.070 0.065 0.000 2.547 47 H HA 0.005 4.583 4.556 0.036 0.000 0.266 47 H C 0.664 176.019 175.328 0.045 0.000 0.988 47 H CA 0.732 56.808 56.048 0.046 0.000 1.147 47 H CB 0.492 30.279 29.762 0.042 0.000 1.365 47 H HN -0.223 8.055 8.280 -0.003 0.000 0.589 48 G N -1.823 107.059 108.800 0.137 0.000 2.137 48 G HA2 -0.359 3.646 3.960 0.074 0.000 0.237 48 G HA3 -0.359 3.653 3.960 0.085 0.000 0.237 48 G C -0.127 174.826 174.900 0.090 0.000 1.002 48 G CA 0.470 45.627 45.100 0.095 0.000 0.702 48 G HN -0.413 7.754 8.290 0.117 0.193 0.515 49 L N -0.089 121.203 121.223 0.114 0.000 2.044 49 L HA 0.056 4.443 4.340 0.078 0.000 0.205 49 L C -0.995 175.919 176.870 0.074 0.000 1.075 49 L CA 2.555 57.452 54.840 0.096 0.000 0.747 49 L CB 1.314 43.446 42.059 0.121 0.000 0.903 49 L HN 0.169 8.452 8.230 0.147 0.035 0.435 50 I N -13.198 107.419 120.570 0.079 0.000 3.457 50 I HA 0.439 4.629 4.170 0.034 0.000 0.307 50 I C -1.355 174.778 176.117 0.026 0.000 1.138 50 I CA -2.169 59.161 61.300 0.050 0.000 0.974 50 I CB 2.972 41.010 38.000 0.064 0.000 1.324 50 I HN -0.788 7.378 8.210 0.101 0.104 0.485 51 T N -0.353 114.192 114.554 -0.014 0.000 2.945 51 T HA 0.361 4.690 4.350 -0.034 0.000 0.286 51 T C 0.915 175.534 174.700 -0.135 0.000 1.025 51 T CA -1.889 60.179 62.100 -0.054 0.000 1.039 51 T CB 2.130 70.965 68.868 -0.056 0.000 1.068 51 T HN -0.049 8.180 8.240 -0.019 0.000 0.497 52 E N 5.486 125.550 120.200 -0.226 0.000 2.097 52 E HA -0.389 3.526 4.350 -0.724 0.000 0.196 52 E C 1.523 177.871 176.600 -0.419 0.000 1.000 52 E CA 4.145 60.240 56.400 -0.508 0.000 0.804 52 E CB -0.058 29.320 29.700 -0.538 0.000 0.740 52 E HN 0.618 8.880 8.360 -0.164 0.000 0.454 53 R N -3.637 116.711 120.500 -0.254 0.000 2.189 53 R HA -0.158 4.051 4.340 -0.218 0.000 0.218 53 R C 2.578 178.786 176.300 -0.154 0.000 1.074 53 R CA 1.597 57.582 56.100 -0.191 0.000 0.991 53 R CB -0.383 29.839 30.300 -0.131 0.000 0.883 53 R HN -0.140 7.998 8.270 -0.206 0.008 0.457 54 E N 0.409 120.526 120.200 -0.138 0.000 2.112 54 E HA -0.151 4.138 4.350 -0.102 0.000 0.190 54 E C 1.405 177.932 176.600 -0.122 0.000 0.979 54 E CA 2.499 58.834 56.400 -0.109 0.000 0.814 54 E CB -0.485 29.170 29.700 -0.074 0.000 0.762 54 E HN -0.356 7.751 8.360 -0.145 0.166 0.460 55 A N 0.169 122.924 122.820 -0.108 0.000 1.873 55 A HA -0.185 4.175 4.320 0.067 0.000 0.215 55 A C 2.260 179.829 177.584 -0.025 0.000 1.186 55 A CA 3.208 55.251 52.037 0.010 0.000 0.616 55 A CB -0.740 18.287 19.000 0.045 0.000 0.823 55 A HN -0.330 7.646 8.150 -0.149 0.084 0.442 56 L N -3.626 117.498 121.223 -0.164 0.000 2.131 56 L HA -0.438 3.807 4.340 -0.159 0.000 0.210 56 L C 1.949 178.762 176.870 -0.094 0.000 1.092 56 L CA 3.072 57.818 54.840 -0.155 0.000 0.759 56 L CB -0.905 41.032 42.059 -0.202 0.000 0.903 56 L HN -0.234 7.847 8.230 -0.249 0.000 0.435 57 D N -0.608 119.727 120.400 -0.108 0.000 2.084 57 D HA -0.213 4.385 4.640 -0.070 0.000 0.196 57 D C 2.279 178.521 176.300 -0.096 0.000 0.985 57 D CA 3.381 57.327 54.000 -0.090 0.000 0.826 57 D CB 0.346 41.090 40.800 -0.093 0.000 0.978 57 D HN -0.504 7.675 8.370 -0.128 0.114 0.456 58 R N -2.261 118.129 120.500 -0.183 0.000 2.119 58 R HA -0.182 4.062 4.340 -0.160 0.000 0.222 58 R C 2.503 178.670 176.300 -0.222 0.000 1.088 58 R CA 2.477 58.414 56.100 -0.271 0.000 0.984 58 R CB -0.012 30.007 30.300 -0.468 0.000 0.884 58 R HN -0.298 7.847 8.270 -0.208 0.000 0.447 59 Y N -2.061 118.293 120.300 0.091 0.000 2.457 59 Y HA 0.211 4.939 4.550 0.296 0.000 0.263 59 Y C -1.432 174.551 175.900 0.139 0.000 1.164 59 Y CA -1.350 56.868 58.100 0.198 0.000 1.274 59 Y CB -0.147 38.430 38.460 0.194 0.000 1.097 59 Y HN -0.338 7.879 8.280 -0.105 0.000 0.523 60 S N -2.376 113.412 115.700 0.146 0.000 3.625 60 S HA -0.371 4.172 4.470 0.039 -0.050 0.426 60 S C -0.848 173.789 174.600 0.062 0.000 0.884 60 S CA 1.207 59.461 58.200 0.091 0.000 1.322 60 S CB -1.763 61.510 63.200 0.121 0.000 0.905 60 S HN -0.557 7.725 8.310 0.071 0.070 0.586 61 L N -0.980 120.230 121.223 -0.022 0.000 2.309 61 L HA 0.264 4.564 4.340 -0.067 0.000 0.261 61 L C -1.521 175.283 176.870 -0.110 0.000 1.021 61 L CA -1.310 53.465 54.840 -0.108 0.000 0.823 61 L CB 2.926 44.808 42.059 -0.296 0.000 1.366 61 L HN 0.182 8.277 8.230 -0.034 0.114 0.423 62 S N -0.209 115.422 115.700 -0.115 0.000 2.690 62 S HA 0.208 4.628 4.470 -0.085 0.000 0.291 62 S C 0.506 175.039 174.600 -0.110 0.000 1.138 62 S CA -1.205 56.940 58.200 -0.091 0.000 1.013 62 S CB 1.762 64.930 63.200 -0.052 0.000 1.053 62 S HN -0.050 8.187 8.310 -0.121 0.000 0.539 63 E N 2.791 122.939 120.200 -0.086 0.000 2.150 63 E HA -0.362 3.941 4.350 -0.080 0.000 0.193 63 E C 1.714 178.306 176.600 -0.014 0.000 0.985 63 E CA 3.673 60.035 56.400 -0.063 0.000 0.814 63 E CB -0.167 29.490 29.700 -0.071 0.000 0.752 63 E HN 0.660 8.973 8.360 -0.078 0.000 0.466 64 E N -2.923 117.260 120.200 -0.029 0.000 2.204 64 E HA -0.299 4.052 4.350 0.002 0.000 0.195 64 E C 2.027 178.626 176.600 -0.001 0.000 0.990 64 E CA 2.682 59.077 56.400 -0.008 0.000 0.821 64 E CB -0.940 28.754 29.700 -0.009 0.000 0.750 64 E HN 0.349 8.676 8.360 -0.041 0.008 0.477 65 E N 0.722 120.892 120.200 -0.050 0.000 2.028 65 E HA -0.266 4.091 4.350 0.013 0.000 0.191 65 E C 1.768 178.214 176.600 -0.258 0.000 0.988 65 E CA 2.162 58.499 56.400 -0.106 0.000 0.799 65 E CB -0.608 28.975 29.700 -0.194 0.000 0.755 65 E HN -0.844 7.345 8.360 -0.065 0.132 0.447 66 F N 0.409 120.062 119.950 -0.495 0.000 2.216 66 F HA -0.350 3.646 4.527 -0.884 0.000 0.300 66 F C 1.093 176.825 175.800 -0.114 0.000 1.085 66 F CA 3.221 60.929 58.000 -0.488 0.000 1.326 66 F CB 0.017 38.790 39.000 -0.378 0.000 1.027 66 F HN -0.437 7.777 8.300 -0.142 0.000 0.497 67 A N -0.320 122.540 122.820 0.067 0.000 1.940 67 A HA -0.363 4.033 4.320 0.126 0.000 0.219 67 A C 1.540 179.174 177.584 0.083 0.000 1.176 67 A CA 3.300 55.394 52.037 0.095 0.000 0.631 67 A CB -0.808 18.260 19.000 0.113 0.000 0.814 67 A HN 0.542 8.653 8.150 0.088 0.092 0.446 68 L N -2.663 118.618 121.223 0.097 0.000 2.056 68 L HA -0.397 4.010 4.340 0.111 0.000 0.207 68 L C 2.105 179.066 176.870 0.152 0.000 1.078 68 L CA 2.523 57.447 54.840 0.140 0.000 0.749 68 L CB -0.476 41.692 42.059 0.181 0.000 0.901 68 L HN -0.599 7.568 8.230 0.077 0.110 0.433 69 W N -1.990 119.170 121.300 -0.234 0.000 2.333 69 W HA -0.383 4.126 4.660 -0.251 0.000 0.316 69 W C 2.425 178.741 176.519 -0.337 0.000 1.215 69 W CA 3.560 60.710 57.345 -0.326 0.000 1.278 69 W CB -0.968 28.206 29.460 -0.477 0.000 1.154 69 W HN -0.132 8.190 8.180 0.356 0.072 0.486 70 R N -2.859 117.529 120.500 -0.187 0.000 2.148 70 R HA -0.406 3.819 4.340 -0.192 0.000 0.227 70 R C 2.132 178.405 176.300 -0.044 0.000 1.103 70 R CA 3.187 59.180 56.100 -0.178 0.000 0.983 70 R CB -0.864 29.306 30.300 -0.217 0.000 0.874 70 R HN 0.204 8.287 8.270 -0.312 0.000 0.451 71 S N 0.482 116.215 115.700 0.056 0.000 2.436 71 S HA -0.137 4.428 4.470 0.157 0.000 0.228 71 S C 0.327 174.983 174.600 0.093 0.000 1.014 71 S CA 3.502 61.818 58.200 0.194 0.000 0.950 71 S CB 0.061 63.473 63.200 0.355 0.000 0.784 71 S HN -0.454 7.763 8.310 0.051 0.124 0.504 72 A N -1.705 121.068 122.820 -0.079 0.000 2.132 72 A HA -0.100 3.781 4.320 -0.732 0.000 0.213 72 A C -0.044 177.389 177.584 -0.251 0.000 1.154 72 A CA 1.603 53.425 52.037 -0.359 0.000 0.753 72 A CB 0.050 18.847 19.000 -0.338 0.000 0.826 72 A HN -0.124 7.891 8.150 -0.051 0.105 0.469 73 V N -2.675 117.169 119.914 -0.116 0.000 3.097 73 V HA -0.172 3.908 4.120 -0.067 0.000 0.223 73 V C 1.800 177.865 176.094 -0.049 0.000 1.199 73 V CA 2.446 64.699 62.300 -0.080 0.000 1.260 73 V CB 0.500 32.262 31.823 -0.102 0.000 1.155 73 V HN -0.537 7.552 8.190 -0.099 0.041 0.509 74 A N 0.171 122.941 122.820 -0.083 0.000 1.929 74 A HA -0.067 4.192 4.320 -0.102 0.000 0.216 74 A C 0.390 177.877 177.584 -0.160 0.000 1.176 74 A CA 2.989 54.957 52.037 -0.116 0.000 0.628 74 A CB -0.131 18.789 19.000 -0.133 0.000 0.816 74 A HN -0.417 7.677 8.150 -0.094 0.000 0.444 75 A N -5.995 116.725 122.820 -0.167 0.000 2.594 75 A HA 0.307 4.437 4.320 -0.318 0.000 0.287 75 A C -0.967 176.528 177.584 -0.148 0.000 1.227 75 A CA -1.096 50.773 52.037 -0.281 0.000 0.952 75 A CB -0.315 18.394 19.000 -0.486 0.000 1.161 75 A HN -0.309 7.770 8.150 -0.118 0.000 0.524 76 H N 0.157 119.158 119.070 -0.114 0.000 2.551 76 H HA 0.010 4.627 4.556 0.047 -0.033 0.266 76 H C 1.269 176.596 175.328 -0.002 0.000 0.977 76 H CA 0.926 56.966 56.048 -0.014 0.000 1.163 76 H CB 0.385 30.143 29.762 -0.008 0.000 1.381 76 H HN -0.888 7.364 8.280 0.064 0.066 0.581 77 G N 0.083 108.871 108.800 -0.020 0.000 3.574 77 G HA2 0.033 3.944 3.960 -0.083 0.000 0.262 77 G HA3 0.033 3.964 3.960 -0.049 0.000 0.262 77 G C -0.912 173.979 174.900 -0.017 0.000 1.231 77 G CA -0.724 44.345 45.100 -0.052 0.000 1.608 77 G HN 0.359 8.579 8.290 -0.021 0.057 0.628 78 E N -0.600 119.608 120.200 0.012 0.000 2.403 78 E HA -0.029 4.416 4.350 0.158 0.000 0.187 78 E C 0.597 177.218 176.600 0.035 0.000 1.073 78 E CA -0.184 56.272 56.400 0.094 0.000 0.888 78 E CB -0.559 29.243 29.700 0.170 0.000 1.035 78 E HN -0.606 7.637 8.360 -0.035 0.096 0.471 79 K N -1.144 119.250 120.400 -0.010 0.000 2.026 79 K HA -0.156 4.152 4.320 -0.020 0.000 0.208 79 K C -0.051 176.550 176.600 0.003 0.000 1.048 79 K CA 1.308 57.585 56.287 -0.017 0.000 0.929 79 K CB -0.004 32.476 32.500 -0.033 0.000 0.713 79 K HN 0.223 8.342 8.250 -0.031 0.113 0.439 80 A N -1.787 121.040 122.820 0.011 0.000 2.459 80 A HA 0.224 4.557 4.320 0.022 0.000 0.296 80 A C -1.645 175.960 177.584 0.036 0.000 1.039 80 A CA -0.318 51.730 52.037 0.019 0.000 0.698 80 A CB 1.954 20.958 19.000 0.006 0.000 1.261 80 A HN -0.465 7.689 8.150 0.007 0.000 0.405 81 L N 3.567 124.825 121.223 0.057 0.000 2.448 81 L HA -0.054 4.350 4.340 0.107 0.000 0.278 81 L C 0.127 177.020 176.870 0.039 0.000 1.201 81 L CA -0.393 54.498 54.840 0.085 0.000 1.036 81 L CB -1.631 40.501 42.059 0.123 0.000 1.325 81 L HN 0.267 8.526 8.230 0.049 0.000 0.441 82 K N 3.372 123.778 120.400 0.010 0.000 2.440 82 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 82 K C 1.666 178.263 176.600 -0.005 0.000 0.980 82 K CA 0.397 56.681 56.287 -0.005 0.000 0.953 82 K CB 1.480 33.966 32.500 -0.023 0.000 0.925 82 K HN -0.408 7.810 8.250 0.003 0.034 0.497 83 V N 3.422 123.333 119.914 -0.004 0.000 2.453 83 V HA -0.278 3.846 4.120 0.007 0.000 0.252 83 V C 0.152 176.237 176.094 -0.014 0.000 1.068 83 V CA 3.078 65.377 62.300 -0.002 0.000 1.070 83 V CB 0.069 31.891 31.823 -0.002 0.000 0.664 83 V HN 0.681 8.869 8.190 -0.004 0.000 0.461 84 T N -1.760 112.777 114.554 -0.028 0.000 3.088 84 T HA -0.070 4.260 4.350 -0.035 0.000 0.259 84 T C 0.876 175.524 174.700 -0.088 0.000 1.122 84 T CA 2.354 64.427 62.100 -0.045 0.000 1.095 84 T CB -0.318 68.526 68.868 -0.040 0.000 0.930 84 T HN -0.213 7.987 8.240 -0.026 0.024 0.508 85 M N 3.257 122.797 119.600 -0.099 0.000 2.319 85 M HA -0.175 4.137 4.480 -0.280 0.000 0.265 85 M C 0.895 177.044 176.300 -0.252 0.000 1.068 85 M CA 1.823 56.997 55.300 -0.211 0.000 1.118 85 M CB -0.657 31.858 32.600 -0.141 0.000 1.395 85 M HN -0.002 8.038 8.290 -0.059 0.215 0.435 86 I N -0.695 119.843 120.570 -0.054 0.000 2.315 86 I HA -0.499 3.796 4.170 0.209 0.000 0.248 86 I C 1.762 177.869 176.117 -0.017 0.000 1.117 86 I CA 3.991 65.320 61.300 0.048 0.000 1.404 86 I CB -0.769 37.269 38.000 0.063 0.000 1.071 86 I HN -0.565 7.599 8.210 -0.029 0.028 0.419 87 Q N -0.670 119.091 119.800 -0.064 0.000 2.124 87 Q HA -0.394 3.925 4.340 -0.036 0.000 0.202 87 Q C 2.133 178.060 176.000 -0.122 0.000 0.977 87 Q CA 3.476 59.238 55.803 -0.067 0.000 0.850 87 Q CB -0.482 28.223 28.738 -0.055 0.000 0.901 87 Q HN -0.293 7.929 8.270 -0.064 0.009 0.429 88 K N -0.742 119.520 120.400 -0.230 0.000 2.020 88 K HA -0.316 3.863 4.320 -0.236 0.000 0.212 88 K C 2.440 178.880 176.600 -0.266 0.000 1.050 88 K CA 2.978 59.067 56.287 -0.329 0.000 0.929 88 K CB -0.300 31.856 32.500 -0.573 0.000 0.714 88 K HN -0.650 7.357 8.250 -0.246 0.095 0.443 89 Y N -4.805 115.444 120.300 -0.086 0.000 2.571 89 Y HA -0.085 4.411 4.550 -0.090 0.000 0.294 89 Y C 2.071 177.906 175.900 -0.108 0.000 1.141 89 Y CA 1.735 59.785 58.100 -0.083 0.000 1.308 89 Y CB -0.895 37.537 38.460 -0.048 0.000 1.002 89 Y HN -0.667 7.295 8.280 -0.404 0.075 0.551 90 R N -3.142 117.362 120.500 0.007 0.000 2.100 90 R HA -0.237 4.093 4.340 -0.017 0.000 0.220 90 R C 0.566 176.765 176.300 -0.169 0.000 1.091 90 R CA 2.409 58.483 56.100 -0.044 0.000 0.986 90 R CB 0.264 30.556 30.300 -0.013 0.000 0.888 90 R HN -0.495 7.581 8.270 -0.019 0.183 0.444 91 Q N -3.055 116.642 119.800 -0.172 0.000 2.259 91 Q HA -0.051 4.172 4.340 -0.195 0.000 0.201 91 Q C 0.068 175.884 176.000 -0.307 0.000 0.938 91 Q CA 0.909 56.591 55.803 -0.201 0.000 0.872 91 Q CB 2.017 30.701 28.738 -0.090 0.000 0.971 91 Q HN -0.636 7.559 8.270 -0.126 0.000 0.494 92 L N -0.989 120.113 121.223 -0.203 0.000 2.361 92 L HA 0.050 4.383 4.340 -0.012 0.000 0.278 92 L C -1.473 175.323 176.870 -0.123 0.000 1.113 92 L CA -0.328 54.460 54.840 -0.088 0.000 0.849 92 L CB 0.417 42.467 42.059 -0.015 0.000 1.155 92 L HN -0.204 7.827 8.230 -0.156 0.105 0.452 93 H N 7.750 126.913 119.070 0.155 0.000 2.556 93 H HA 0.221 4.869 4.556 0.154 0.000 0.310 93 H C -0.654 174.825 175.328 0.251 0.000 1.057 93 H CA -0.517 55.632 56.048 0.169 0.000 1.264 93 H CB 0.464 30.304 29.762 0.130 0.000 1.404 93 H HN 0.236 8.641 8.280 0.208 0.000 0.462 94 H N 5.680 124.873 119.070 0.205 0.000 3.398 94 H HA -0.377 4.249 4.556 0.117 0.000 0.352 94 H C -1.802 173.631 175.328 0.176 0.000 1.083 94 H CA 0.303 56.442 56.048 0.151 0.000 1.109 94 H CB -0.478 29.358 29.762 0.124 0.000 1.546 94 H HN 0.579 9.016 8.280 0.262 0.000 0.385 95 H N 0.000 119.046 119.070 -0.039 0.000 2.539 95 H HA 0.000 4.619 4.556 0.105 0.000 0.296 95 H CA 0.000 56.053 56.048 0.009 0.000 1.023 95 H CB 0.000 29.802 29.762 0.067 0.000 1.292 95 H HN 0.000 8.304 8.280 0.040 0.000 0.496