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 2jr2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPIVSKYSNE RVEKIIQDLL DVLVKEEVTP DLALMCLGNA VTNIIAQVPE DATA SEQUENCE SKRVAVVDNF TKALKQSVLE HHHHHH 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 4.481 4.480 0.001 0.000 0.000 1 M C 0.000 176.300 176.300 0.001 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.601 32.600 0.001 0.000 0.000 2 P HA 0.193 4.611 4.420 -0.002 0.000 0.296 2 P C -1.351 175.949 177.300 0.000 0.000 1.306 2 P CA -0.474 62.625 63.100 -0.002 0.000 0.818 2 P CB 0.478 32.175 31.700 -0.005 0.000 0.969 3 I N 4.115 124.685 120.570 0.001 0.000 2.347 3 I HA 0.034 4.211 4.170 0.012 0.000 0.294 3 I C -0.469 175.647 176.117 -0.002 0.000 1.090 3 I CA -0.933 60.371 61.300 0.006 0.000 1.314 3 I CB 0.597 38.603 38.000 0.010 0.000 1.423 3 I HN 0.056 8.266 8.210 -0.001 0.000 0.503 4 V N 6.432 126.343 119.914 -0.005 0.000 2.599 4 V HA 0.157 4.255 4.120 -0.038 0.000 0.300 4 V C 0.373 176.440 176.094 -0.046 0.000 1.034 4 V CA 0.647 62.927 62.300 -0.033 0.000 1.115 4 V CB 0.419 32.214 31.823 -0.046 0.000 0.934 4 V HN 0.006 8.199 8.190 0.005 0.000 0.485 5 S N 7.017 122.676 115.700 -0.069 0.000 2.979 5 S HA 0.184 4.632 4.470 -0.036 0.000 0.210 5 S C 0.052 174.552 174.600 -0.166 0.000 1.364 5 S CA -0.311 57.846 58.200 -0.072 0.000 1.208 5 S CB -1.332 61.845 63.200 -0.039 0.000 1.167 5 S HN 0.255 8.524 8.310 -0.068 0.000 0.519 6 K N 0.588 120.780 120.400 -0.348 0.000 2.211 6 K HA -0.142 3.927 4.320 -0.418 0.000 0.203 6 K C -0.255 175.897 176.600 -0.747 0.000 1.050 6 K CA 1.792 57.670 56.287 -0.680 0.000 0.945 6 K CB 0.439 32.247 32.500 -1.153 0.000 0.732 6 K HN -0.035 7.971 8.250 -0.298 0.065 0.451 7 Y N -2.378 117.926 120.300 0.007 0.000 2.602 7 Y HA 0.171 4.724 4.550 0.006 0.000 0.342 7 Y C -1.212 174.693 175.900 0.007 0.000 1.029 7 Y CA -2.722 55.383 58.100 0.007 0.000 1.080 7 Y CB 1.639 40.104 38.460 0.008 0.000 1.284 7 Y HN -0.795 7.312 8.280 -0.212 0.045 0.485 8 S N 1.403 117.204 115.700 0.168 0.000 2.510 8 S HA -0.009 4.500 4.470 0.066 0.000 0.279 8 S C 0.946 175.599 174.600 0.088 0.000 1.284 8 S CA 0.001 58.256 58.200 0.093 0.000 1.059 8 S CB 0.271 63.512 63.200 0.068 0.000 0.901 8 S HN 0.103 8.531 8.310 0.197 0.000 0.491 9 N N 5.620 124.358 118.700 0.063 0.000 2.166 9 N HA -0.428 4.353 4.740 0.068 0.000 0.186 9 N C 1.616 177.151 175.510 0.041 0.000 1.019 9 N CA 3.655 56.738 53.050 0.054 0.000 0.856 9 N CB 0.061 38.571 38.487 0.039 0.000 0.993 9 N HN 0.760 9.170 8.380 0.051 0.000 0.426 10 E N -0.415 119.805 120.200 0.034 0.000 2.038 10 E HA -0.301 4.062 4.350 0.021 0.000 0.195 10 E C 2.263 178.877 176.600 0.024 0.000 1.000 10 E CA 3.528 59.943 56.400 0.025 0.000 0.803 10 E CB -0.743 28.970 29.700 0.022 0.000 0.750 10 E HN 0.469 8.841 8.360 0.035 0.009 0.448 11 R N -0.904 119.613 120.500 0.029 0.000 2.091 11 R HA -0.294 4.054 4.340 0.012 0.000 0.238 11 R C 2.218 178.525 176.300 0.012 0.000 1.136 11 R CA 2.913 59.025 56.100 0.020 0.000 0.959 11 R CB -0.504 29.814 30.300 0.029 0.000 0.856 11 R HN -0.103 8.189 8.270 0.038 0.000 0.437 12 V N -0.173 119.757 119.914 0.027 0.000 2.255 12 V HA -0.605 3.512 4.120 -0.006 0.000 0.247 12 V C 2.006 178.109 176.094 0.015 0.000 1.051 12 V CA 4.338 66.650 62.300 0.020 0.000 1.018 12 V CB -0.221 31.634 31.823 0.054 0.000 0.641 12 V HN -0.031 8.113 8.190 0.048 0.074 0.445 13 E N -1.824 118.388 120.200 0.020 0.000 2.208 13 E HA -0.312 4.048 4.350 0.017 0.000 0.193 13 E C 2.339 178.945 176.600 0.011 0.000 0.988 13 E CA 2.886 59.296 56.400 0.016 0.000 0.828 13 E CB -0.388 29.323 29.700 0.017 0.000 0.763 13 E HN 0.017 8.392 8.360 0.026 0.000 0.478 14 K N 0.810 121.215 120.400 0.008 0.000 2.057 14 K HA -0.239 4.084 4.320 0.005 0.000 0.206 14 K C 2.258 178.858 176.600 -0.000 0.000 1.050 14 K CA 3.272 59.561 56.287 0.004 0.000 0.935 14 K CB -0.049 32.453 32.500 0.004 0.000 0.715 14 K HN -0.153 7.995 8.250 0.011 0.108 0.439 15 I N -0.660 119.906 120.570 -0.005 0.000 2.226 15 I HA -0.503 3.659 4.170 -0.012 0.000 0.245 15 I C 2.064 178.179 176.117 -0.004 0.000 1.100 15 I CA 3.886 65.179 61.300 -0.011 0.000 1.374 15 I CB -0.091 37.893 38.000 -0.027 0.000 1.057 15 I HN -0.145 8.062 8.210 -0.005 0.000 0.413 16 I N -0.904 119.668 120.570 0.003 0.000 2.208 16 I HA -0.622 3.555 4.170 0.012 0.000 0.245 16 I C 2.007 178.129 176.117 0.008 0.000 1.097 16 I CA 3.973 65.279 61.300 0.010 0.000 1.363 16 I CB -0.619 37.390 38.000 0.015 0.000 1.051 16 I HN -0.558 7.654 8.210 0.003 0.000 0.413 17 Q N -0.243 119.561 119.800 0.006 0.000 2.046 17 Q HA -0.359 3.984 4.340 0.006 0.000 0.200 17 Q C 1.988 177.990 176.000 0.003 0.000 0.975 17 Q CA 2.949 58.755 55.803 0.005 0.000 0.836 17 Q CB -0.647 28.093 28.738 0.005 0.000 0.896 17 Q HN -0.243 7.938 8.270 0.006 0.092 0.428 18 D N -0.058 120.342 120.400 0.000 0.000 2.178 18 D HA -0.192 4.602 4.640 -0.001 -0.155 0.201 18 D C 2.501 178.800 176.300 -0.001 0.000 0.980 18 D CA 2.842 56.841 54.000 -0.001 0.000 0.842 18 D CB -0.118 40.680 40.800 -0.004 0.000 0.948 18 D HN -0.027 8.342 8.370 -0.000 0.000 0.472 19 L N -1.000 120.223 121.223 -0.000 0.000 2.056 19 L HA -0.348 3.991 4.340 -0.001 0.000 0.207 19 L C 2.130 179.002 176.870 0.003 0.000 1.078 19 L CA 3.085 57.926 54.840 0.001 0.000 0.749 19 L CB -0.057 42.005 42.059 0.005 0.000 0.901 19 L HN -0.219 8.002 8.230 -0.000 0.010 0.433 20 L N -1.778 119.447 121.223 0.005 0.000 2.131 20 L HA -0.492 3.851 4.340 0.005 0.000 0.210 20 L C 2.161 179.032 176.870 0.002 0.000 1.092 20 L CA 3.077 57.919 54.840 0.004 0.000 0.759 20 L CB -0.876 41.186 42.059 0.005 0.000 0.903 20 L HN -0.276 7.880 8.230 0.005 0.077 0.435 21 D N -0.086 120.315 120.400 0.002 0.000 2.104 21 D HA -0.299 4.342 4.640 0.001 0.000 0.194 21 D C 2.632 178.932 176.300 0.000 0.000 0.994 21 D CA 4.155 58.155 54.000 0.001 0.000 0.830 21 D CB -0.119 40.681 40.800 0.000 0.000 0.959 21 D HN 0.219 8.391 8.370 0.002 0.199 0.452 22 V N -0.339 119.575 119.914 -0.000 0.000 2.332 22 V HA -0.431 3.688 4.120 -0.001 0.000 0.248 22 V C 2.247 178.341 176.094 -0.000 0.000 1.055 22 V CA 3.914 66.214 62.300 -0.001 0.000 1.038 22 V CB -0.604 31.218 31.823 -0.001 0.000 0.651 22 V HN -0.508 7.606 8.190 -0.000 0.076 0.450 23 L N -2.351 118.872 121.223 0.001 0.000 2.141 23 L HA -0.309 4.031 4.340 0.001 0.000 0.209 23 L C 2.310 179.180 176.870 0.000 0.000 1.094 23 L CA 3.134 57.974 54.840 0.001 0.000 0.763 23 L CB -0.581 41.480 42.059 0.002 0.000 0.908 23 L HN -0.690 7.452 8.230 0.001 0.089 0.437 24 V N -0.602 119.312 119.914 0.000 0.000 2.788 24 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 24 V C 1.206 177.300 176.094 -0.000 0.000 1.068 24 V CA 2.461 64.762 62.300 0.000 0.000 1.090 24 V CB 0.183 32.006 31.823 0.000 0.000 0.710 24 V HN 0.078 8.161 8.190 0.001 0.107 0.467 25 K N 0.092 120.492 120.400 -0.000 0.000 2.147 25 K HA -0.257 4.063 4.320 -0.000 0.000 0.205 25 K C 1.294 177.893 176.600 -0.000 0.000 1.049 25 K CA 2.612 58.899 56.287 -0.000 0.000 0.936 25 K CB 0.223 32.722 32.500 -0.001 0.000 0.722 25 K HN 0.098 8.161 8.250 -0.000 0.187 0.446 26 E N -3.631 116.569 120.200 -0.001 0.000 2.472 26 E HA 0.039 4.389 4.350 -0.001 0.000 0.196 26 E C -1.080 175.519 176.600 -0.000 0.000 1.033 26 E CA -0.718 55.682 56.400 -0.001 0.000 0.886 26 E CB 0.329 30.029 29.700 -0.001 0.000 0.944 26 E HN -0.671 7.677 8.360 -0.000 0.012 0.492 27 E N -3.643 116.557 120.200 -0.000 0.000 2.297 27 E HA -0.350 4.027 4.350 -0.001 -0.027 0.228 27 E C -0.378 176.221 176.600 -0.001 0.000 1.213 27 E CA 0.562 56.962 56.400 -0.000 0.000 0.712 27 E CB -2.028 27.672 29.700 -0.000 0.000 1.202 27 E HN -0.516 7.630 8.360 -0.000 0.214 0.376 28 V N -4.947 114.967 119.914 -0.000 0.000 2.999 28 V HA -0.087 4.033 4.120 -0.000 0.000 0.307 28 V C -0.021 176.073 176.094 -0.001 0.000 1.084 28 V CA 0.514 62.814 62.300 -0.000 0.000 1.155 28 V CB 0.631 32.454 31.823 0.000 0.000 0.975 28 V HN -0.272 7.918 8.190 -0.000 0.000 0.490 29 T N -2.784 111.770 114.554 -0.001 0.000 2.882 29 T HA 0.256 4.604 4.350 -0.003 0.000 0.287 29 T C -0.452 174.247 174.700 -0.002 0.000 1.014 29 T CA -2.531 59.567 62.100 -0.002 0.000 1.049 29 T CB -0.050 68.817 68.868 -0.001 0.000 1.001 29 T HN -0.418 7.822 8.240 -0.001 0.000 0.525 30 P HA -0.280 4.136 4.420 -0.006 0.000 0.215 30 P C 1.379 178.678 177.300 -0.002 0.000 1.157 30 P CA 3.012 66.109 63.100 -0.005 0.000 0.874 30 P CB -0.006 31.689 31.700 -0.009 0.000 0.790 31 D N -2.848 117.551 120.400 -0.001 0.000 2.097 31 D HA -0.246 4.395 4.640 0.002 0.000 0.195 31 D C 2.252 178.554 176.300 0.003 0.000 0.989 31 D CA 3.678 57.679 54.000 0.001 0.000 0.827 31 D CB -0.540 40.260 40.800 0.000 0.000 0.966 31 D HN 0.292 8.660 8.370 -0.002 0.000 0.456 32 L N -0.024 121.200 121.223 0.002 0.000 2.027 32 L HA -0.294 4.048 4.340 0.003 0.000 0.206 32 L C 0.902 177.774 176.870 0.005 0.000 1.074 32 L CA 2.898 57.740 54.840 0.003 0.000 0.745 32 L CB -0.528 41.532 42.059 0.001 0.000 0.898 32 L HN -0.763 7.391 8.230 0.001 0.077 0.433 33 A N -0.589 122.233 122.820 0.004 0.000 1.883 33 A HA -0.360 3.964 4.320 0.007 0.000 0.217 33 A C 2.080 179.672 177.584 0.013 0.000 1.186 33 A CA 3.306 55.348 52.037 0.007 0.000 0.624 33 A CB -0.869 18.134 19.000 0.005 0.000 0.822 33 A HN 0.533 8.577 8.150 0.003 0.108 0.444 34 L N -2.394 118.837 121.223 0.013 0.000 2.046 34 L HA -0.449 3.908 4.340 0.030 0.000 0.208 34 L C 2.326 179.209 176.870 0.023 0.000 1.077 34 L CA 3.025 57.877 54.840 0.021 0.000 0.747 34 L CB -0.297 41.772 42.059 0.016 0.000 0.896 34 L HN -0.005 8.230 8.230 0.008 0.000 0.432 35 M N 0.062 119.670 119.600 0.015 0.000 2.132 35 M HA -0.398 4.090 4.480 0.014 0.000 0.263 35 M C 2.041 178.347 176.300 0.010 0.000 1.065 35 M CA 3.721 59.028 55.300 0.012 0.000 1.122 35 M CB 0.092 32.696 32.600 0.007 0.000 1.365 35 M HN -0.402 7.808 8.290 0.011 0.087 0.411 36 C N -0.808 118.497 119.300 0.008 0.000 2.453 36 C HA -0.354 4.107 4.460 0.002 0.000 0.277 36 C C 2.338 177.333 174.990 0.007 0.000 1.262 36 C CA 5.355 64.376 59.018 0.005 0.000 1.718 36 C CB -0.497 27.245 27.740 0.004 0.000 2.031 36 C HN 0.293 8.529 8.230 0.009 0.000 0.480 37 L N -0.979 120.254 121.223 0.017 0.000 2.046 37 L HA -0.408 3.943 4.340 0.017 0.000 0.208 37 L C 2.172 179.058 176.870 0.027 0.000 1.077 37 L CA 3.103 57.960 54.840 0.027 0.000 0.747 37 L CB -0.704 41.385 42.059 0.050 0.000 0.896 37 L HN 0.603 8.738 8.230 0.019 0.107 0.432 38 G N -1.913 106.907 108.800 0.033 0.000 2.440 38 G HA2 -0.451 3.541 3.960 0.052 0.000 0.218 38 G HA3 -0.451 3.530 3.960 0.034 0.000 0.218 38 G C 1.066 175.963 174.900 -0.004 0.000 1.154 38 G CA 2.291 47.409 45.100 0.030 0.000 0.767 38 G HN 0.491 8.693 8.290 0.033 0.108 0.552 39 N N 2.035 120.731 118.700 -0.007 0.000 2.188 39 N HA -0.252 4.476 4.740 -0.020 0.000 0.184 39 N C 1.970 177.460 175.510 -0.032 0.000 1.018 39 N CA 3.393 56.432 53.050 -0.018 0.000 0.858 39 N CB 0.101 38.581 38.487 -0.012 0.000 0.989 39 N HN -0.577 7.804 8.380 0.001 0.000 0.426 40 A N 0.878 123.680 122.820 -0.030 0.000 1.902 40 A HA -0.223 4.074 4.320 -0.040 0.000 0.217 40 A C 2.190 179.728 177.584 -0.078 0.000 1.181 40 A CA 3.162 55.173 52.037 -0.043 0.000 0.623 40 A CB -0.576 18.406 19.000 -0.029 0.000 0.818 40 A HN -0.379 7.681 8.150 -0.018 0.079 0.443 41 V N -1.341 118.511 119.914 -0.103 0.000 2.295 41 V HA -0.523 3.447 4.120 -0.250 0.000 0.246 41 V C 2.277 178.255 176.094 -0.192 0.000 1.049 41 V CA 4.800 66.970 62.300 -0.218 0.000 1.024 41 V CB -0.595 31.037 31.823 -0.319 0.000 0.648 41 V HN 0.404 8.554 8.190 -0.067 0.000 0.447 42 T N 1.431 115.912 114.554 -0.122 0.000 2.720 42 T HA -0.485 3.802 4.350 -0.104 0.000 0.268 42 T C 2.063 176.717 174.700 -0.077 0.000 1.037 42 T CA 4.842 66.888 62.100 -0.090 0.000 1.144 42 T CB -0.829 68.008 68.868 -0.051 0.000 0.864 42 T HN -0.054 8.130 8.240 -0.094 0.000 0.444 43 N N 1.711 120.370 118.700 -0.068 0.000 2.104 43 N HA -0.269 4.445 4.740 -0.044 0.000 0.190 43 N C 2.405 177.877 175.510 -0.063 0.000 1.024 43 N CA 3.152 56.169 53.050 -0.055 0.000 0.853 43 N CB -0.253 38.207 38.487 -0.046 0.000 1.008 43 N HN -0.340 7.992 8.380 -0.067 0.009 0.424 44 I N -0.945 119.574 120.570 -0.084 0.000 2.252 44 I HA -0.342 3.788 4.170 -0.067 0.000 0.245 44 I C 2.631 178.696 176.117 -0.087 0.000 1.102 44 I CA 2.401 63.649 61.300 -0.087 0.000 1.385 44 I CB -0.712 37.221 38.000 -0.113 0.000 1.064 44 I HN -0.569 7.583 8.210 -0.098 0.000 0.414 45 I N 0.303 120.807 120.570 -0.109 0.000 2.493 45 I HA -0.502 3.615 4.170 -0.088 0.000 0.254 45 I C 1.225 177.308 176.117 -0.057 0.000 1.160 45 I CA 3.830 65.074 61.300 -0.093 0.000 1.445 45 I CB -0.811 37.120 38.000 -0.114 0.000 1.086 45 I HN 0.073 8.133 8.210 -0.132 0.070 0.433 46 A N -2.154 120.634 122.820 -0.052 0.000 2.067 46 A HA -0.269 4.033 4.320 -0.031 0.000 0.219 46 A C 1.071 178.637 177.584 -0.030 0.000 1.158 46 A CA 2.309 54.325 52.037 -0.036 0.000 0.661 46 A CB -0.420 18.560 19.000 -0.032 0.000 0.801 46 A HN -0.033 7.967 8.150 -0.061 0.114 0.452 47 Q N -3.101 116.678 119.800 -0.034 0.000 2.425 47 Q HA -0.116 4.211 4.340 -0.022 0.000 0.204 47 Q C -0.418 175.569 176.000 -0.022 0.000 0.933 47 Q CA -0.012 55.775 55.803 -0.027 0.000 0.939 47 Q CB 0.541 29.262 28.738 -0.029 0.000 1.044 47 Q HN -0.487 7.588 8.270 -0.043 0.169 0.513 48 V N 2.540 122.439 119.914 -0.025 0.000 2.509 48 V HA 0.304 4.416 4.120 -0.012 0.000 0.284 48 V C -2.039 174.048 176.094 -0.012 0.000 1.047 48 V CA -3.059 59.231 62.300 -0.018 0.000 0.952 48 V CB 0.507 32.317 31.823 -0.022 0.000 0.988 48 V HN -0.589 7.381 8.190 -0.032 0.201 0.469 49 P HA -0.035 4.382 4.420 -0.005 0.000 0.265 49 P C 0.300 177.598 177.300 -0.004 0.000 1.187 49 P CA 0.198 63.295 63.100 -0.004 0.000 0.766 49 P CB 0.871 32.571 31.700 -0.001 0.000 0.820 50 E N 3.886 124.084 120.200 -0.004 0.000 2.160 50 E HA -0.447 3.900 4.350 -0.005 0.000 0.195 50 E C 2.005 178.605 176.600 0.000 0.000 0.991 50 E CA 3.541 59.940 56.400 -0.003 0.000 0.810 50 E CB -0.047 29.652 29.700 -0.003 0.000 0.742 50 E HN 0.538 8.896 8.360 -0.004 0.000 0.466 51 S N -1.487 114.214 115.700 0.001 0.000 2.402 51 S HA -0.214 4.258 4.470 0.003 0.000 0.233 51 S C 0.779 175.382 174.600 0.005 0.000 1.030 51 S CA 2.454 60.656 58.200 0.003 0.000 1.003 51 S CB -0.198 63.004 63.200 0.003 0.000 0.813 51 S HN -0.046 8.239 8.310 0.001 0.025 0.477 52 K N -4.391 116.012 120.400 0.005 0.000 2.438 52 K HA 0.265 4.591 4.320 0.010 0.000 0.206 52 K C 0.378 176.981 176.600 0.006 0.000 1.081 52 K CA 0.027 56.319 56.287 0.008 0.000 1.053 52 K CB 0.538 33.044 32.500 0.010 0.000 0.908 52 K HN -0.194 7.930 8.250 0.003 0.127 0.556 53 R N 1.872 122.372 120.500 0.001 0.000 2.081 53 R HA -0.258 4.075 4.340 -0.010 0.000 0.235 53 R C 1.422 177.722 176.300 -0.000 0.000 1.131 53 R CA 3.688 59.785 56.100 -0.005 0.000 0.960 53 R CB -0.080 30.215 30.300 -0.009 0.000 0.856 53 R HN -0.707 7.354 8.270 0.001 0.210 0.436 54 V N -1.382 118.536 119.914 0.006 0.000 2.548 54 V HA -0.303 3.823 4.120 0.011 0.000 0.249 54 V C 1.538 177.645 176.094 0.021 0.000 1.055 54 V CA 3.175 65.482 62.300 0.012 0.000 1.065 54 V CB -0.882 30.948 31.823 0.011 0.000 0.681 54 V HN -0.713 7.480 8.190 0.005 0.000 0.462 55 A N -0.365 122.468 122.820 0.021 0.000 1.897 55 A HA -0.261 4.076 4.320 0.029 0.000 0.215 55 A C 1.505 179.113 177.584 0.041 0.000 1.181 55 A CA 3.052 55.106 52.037 0.028 0.000 0.620 55 A CB -0.662 18.352 19.000 0.023 0.000 0.821 55 A HN -0.110 7.928 8.150 0.015 0.122 0.443 56 V N -4.202 115.733 119.914 0.035 0.000 2.427 56 V HA -0.387 3.771 4.120 0.064 0.000 0.248 56 V C 1.727 177.867 176.094 0.076 0.000 1.051 56 V CA 3.522 65.850 62.300 0.047 0.000 1.048 56 V CB -0.347 31.485 31.823 0.015 0.000 0.666 56 V HN 0.216 8.420 8.190 0.022 0.000 0.456 57 V N 0.942 120.886 119.914 0.050 0.000 2.453 57 V HA -0.389 3.779 4.120 0.079 0.000 0.247 57 V C 0.983 177.165 176.094 0.148 0.000 1.048 57 V CA 3.402 65.750 62.300 0.081 0.000 1.049 57 V CB -0.645 31.196 31.823 0.029 0.000 0.672 57 V HN -0.672 7.534 8.190 0.026 0.000 0.457 58 D N 0.882 121.339 120.400 0.094 0.000 2.097 58 D HA -0.236 4.451 4.640 0.078 0.000 0.197 58 D C 2.118 178.470 176.300 0.087 0.000 0.984 58 D CA 3.414 57.462 54.000 0.079 0.000 0.826 58 D CB 0.278 41.108 40.800 0.049 0.000 0.973 58 D HN -0.388 8.023 8.370 0.068 0.000 0.460 59 N N -0.477 118.279 118.700 0.093 0.000 2.166 59 N HA -0.280 4.491 4.740 0.052 0.000 0.186 59 N C 1.949 177.526 175.510 0.112 0.000 1.019 59 N CA 3.069 56.169 53.050 0.084 0.000 0.856 59 N CB -0.319 38.215 38.487 0.079 0.000 0.993 59 N HN 0.063 8.495 8.380 0.087 0.000 0.426 60 F N 1.555 121.509 119.950 0.007 0.000 2.069 60 F HA -0.266 4.265 4.527 0.008 0.000 0.298 60 F C 1.030 176.833 175.800 0.005 0.000 1.113 60 F CA 4.108 62.112 58.000 0.006 0.000 1.214 60 F CB 0.032 39.035 39.000 0.005 0.000 0.978 60 F HN 0.087 8.478 8.300 0.284 0.079 0.474 61 T N -1.082 113.535 114.554 0.105 0.000 2.788 61 T HA -0.476 3.821 4.350 -0.087 0.000 0.268 61 T C 2.082 176.749 174.700 -0.056 0.000 1.044 61 T CA 4.070 66.169 62.100 -0.002 0.000 1.139 61 T CB -0.429 68.486 68.868 0.078 0.000 0.867 61 T HN 0.237 8.518 8.240 0.247 0.107 0.454 62 K N 1.952 122.340 120.400 -0.020 0.000 2.002 62 K HA -0.419 3.888 4.320 -0.021 0.000 0.209 62 K C 1.656 178.220 176.600 -0.059 0.000 1.048 62 K CA 3.262 59.534 56.287 -0.026 0.000 0.930 62 K CB -0.022 32.476 32.500 -0.002 0.000 0.714 62 K HN 0.334 8.483 8.250 0.019 0.113 0.438 63 A N -1.028 121.744 122.820 -0.079 0.000 1.969 63 A HA -0.193 4.223 4.320 -0.065 -0.135 0.218 63 A C 2.212 179.706 177.584 -0.150 0.000 1.169 63 A CA 2.751 54.730 52.037 -0.097 0.000 0.635 63 A CB -0.815 18.135 19.000 -0.083 0.000 0.810 63 A HN -0.042 7.963 8.150 -0.063 0.107 0.445 64 L N -1.307 119.769 121.223 -0.245 0.000 2.012 64 L HA -0.402 3.771 4.340 -0.278 0.000 0.210 64 L C 2.395 179.181 176.870 -0.139 0.000 1.073 64 L CA 3.016 57.697 54.840 -0.265 0.000 0.748 64 L CB -0.111 41.727 42.059 -0.369 0.000 0.891 64 L HN 0.152 8.196 8.230 -0.287 0.014 0.431 65 K N -2.156 118.184 120.400 -0.100 0.000 2.148 65 K HA -0.399 3.891 4.320 -0.050 0.000 0.204 65 K C 2.614 179.189 176.600 -0.041 0.000 1.050 65 K CA 3.407 59.661 56.287 -0.056 0.000 0.942 65 K CB -0.351 32.126 32.500 -0.037 0.000 0.724 65 K HN -0.574 7.612 8.250 -0.108 0.000 0.446 66 Q N -1.551 118.220 119.800 -0.049 0.000 2.050 66 Q HA -0.342 3.981 4.340 -0.028 0.000 0.202 66 Q C 2.415 178.394 176.000 -0.034 0.000 0.980 66 Q CA 3.129 58.908 55.803 -0.039 0.000 0.840 66 Q CB 0.064 28.775 28.738 -0.045 0.000 0.898 66 Q HN -0.434 7.690 8.270 -0.063 0.108 0.424 67 S N -0.270 115.405 115.700 -0.043 0.000 2.387 67 S HA -0.217 4.242 4.470 -0.018 0.000 0.226 67 S C 2.620 177.229 174.600 0.016 0.000 1.026 67 S CA 3.136 61.323 58.200 -0.021 0.000 0.972 67 S CB -0.112 63.066 63.200 -0.037 0.000 0.814 67 S HN -0.319 7.953 8.310 -0.065 0.000 0.477 68 V N 3.510 123.421 119.914 -0.004 0.000 2.407 68 V HA -0.376 3.747 4.120 0.005 0.000 0.248 68 V C 1.501 177.631 176.094 0.059 0.000 1.055 68 V CA 4.222 66.527 62.300 0.009 0.000 1.049 68 V CB -0.088 31.721 31.823 -0.022 0.000 0.662 68 V HN -0.512 7.659 8.190 -0.032 0.000 0.455 69 L N -3.684 117.568 121.223 0.049 0.000 2.478 69 L HA -0.157 4.240 4.340 0.095 0.000 0.223 69 L C 0.407 177.345 176.870 0.114 0.000 1.140 69 L CA 1.233 56.120 54.840 0.077 0.000 0.842 69 L CB -0.691 41.396 42.059 0.047 0.000 0.953 69 L HN -0.786 7.456 8.230 0.020 0.000 0.452 70 E N -4.961 115.292 120.200 0.088 0.000 2.437 70 E HA -0.007 4.397 4.350 0.091 0.000 0.189 70 E C 1.038 177.716 176.600 0.129 0.000 1.054 70 E CA -0.788 55.655 56.400 0.072 0.000 0.874 70 E CB -0.615 29.059 29.700 -0.042 0.000 1.011 70 E HN -0.752 7.471 8.360 0.068 0.178 0.474 71 H N 1.020 120.123 119.070 0.055 0.000 2.448 71 H HA -0.055 4.468 4.556 -0.056 0.000 0.292 71 H C 0.464 175.734 175.328 -0.097 0.000 1.035 71 H CA 2.550 58.574 56.048 -0.040 0.000 1.349 71 H CB 0.685 30.399 29.762 -0.079 0.000 1.425 71 H HN -0.745 7.602 8.280 0.255 0.086 0.539 72 H N -2.865 116.316 119.070 0.185 0.000 2.472 72 H HA 0.221 4.868 4.556 0.152 0.000 0.287 72 H C -0.580 174.854 175.328 0.176 0.000 1.112 72 H CA -0.791 55.347 56.048 0.150 0.000 1.021 72 H CB -0.003 29.810 29.762 0.086 0.000 1.635 72 H HN -0.046 8.446 8.280 0.353 0.000 0.559 73 H N 0.005 119.189 119.070 0.190 0.000 2.267 73 H HA -0.283 4.357 4.556 0.140 0.000 0.297 73 H C 0.266 175.712 175.328 0.196 0.000 1.080 73 H CA 2.785 58.931 56.048 0.163 0.000 1.278 73 H CB 0.767 30.605 29.762 0.128 0.000 1.365 73 H HN -0.691 7.710 8.280 0.335 0.080 0.489 74 H N -2.996 116.062 119.070 -0.021 0.000 2.790 74 H HA 0.144 4.605 4.556 -0.158 0.000 0.232 74 H C -1.872 173.332 175.328 -0.208 0.000 1.313 74 H CA -0.410 55.535 56.048 -0.171 0.000 1.011 74 H CB -0.054 29.549 29.762 -0.266 0.000 2.105 74 H HN -0.039 8.430 8.280 0.314 0.000 0.580 75 H N -1.119 117.933 119.070 -0.030 0.000 2.812 75 H HA 0.177 4.703 4.556 -0.051 0.000 0.355 75 H C -0.840 174.526 175.328 0.063 0.000 1.207 75 H CA -1.065 54.975 56.048 -0.013 0.000 1.217 75 H CB 2.298 32.048 29.762 -0.020 0.000 1.874 75 H HN -0.146 8.239 8.280 0.176 0.000 0.581 76 H N 0.000 119.164 119.070 0.157 0.000 2.539 76 H HA 0.000 4.607 4.556 0.085 0.000 0.296 76 H CA 0.000 56.130 56.048 0.137 0.000 1.023 76 H CB 0.000 29.804 29.762 0.070 0.000 1.292 76 H HN 0.000 8.485 8.280 0.342 0.000 0.496