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 2jw5_1_A DATA FIRST_RESID 30 DATA SEQUENCE GSNSGEEAEE WLSSLRAHVV RTGIGRARAE LFEKQIVQHG GQLCPAQGPG DATA SEQUENCE VTHIVVDEGM DYERALRLLR LPQLPPGAQL VKSAWLSLCL QERRLVDVAG DATA SEQUENCE FSIFIP 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 30 G C 0.000 174.901 174.900 0.001 0.000 0.946 30 G CA 0.000 45.101 45.100 0.001 0.000 0.502 31 S N 1.132 116.833 115.700 0.002 0.000 2.585 31 S HA 0.166 4.637 4.470 0.001 0.000 0.273 31 S C -0.201 174.400 174.600 0.002 0.000 1.339 31 S CA -0.265 57.936 58.200 0.002 0.000 1.028 31 S CB 0.826 64.028 63.200 0.003 0.000 0.906 31 S HN 0.507 8.818 8.310 0.002 0.000 0.528 32 N N 2.940 121.641 118.700 0.001 0.000 2.806 32 N HA 0.041 4.782 4.740 0.002 0.000 0.315 32 N C -1.675 173.836 175.510 0.002 0.000 1.738 32 N CA -0.218 52.833 53.050 0.001 0.000 0.993 32 N CB 0.396 38.883 38.487 -0.001 0.000 1.324 32 N HN 0.074 8.454 8.380 0.001 0.000 0.493 33 S N -0.635 115.067 115.700 0.004 0.000 2.541 33 S HA 0.265 4.738 4.470 0.005 0.000 0.280 33 S C -0.752 173.852 174.600 0.008 0.000 1.112 33 S CA -0.327 57.877 58.200 0.005 0.000 0.925 33 S CB 0.704 63.908 63.200 0.005 0.000 1.067 33 S HN -0.347 7.912 8.310 0.004 0.053 0.479 34 G N 3.355 112.161 108.800 0.011 0.000 4.399 34 G HA2 -0.139 3.828 3.960 0.012 0.000 0.159 34 G HA3 -0.139 3.828 3.960 0.013 0.000 0.159 34 G C -1.712 173.199 174.900 0.018 0.000 1.458 34 G CA 0.727 45.835 45.100 0.013 0.000 0.942 34 G HN 0.226 8.523 8.290 0.011 0.000 0.306 35 E N 3.073 123.285 120.200 0.021 0.000 1.865 35 E HA 0.076 4.446 4.350 0.034 0.000 0.269 35 E C -0.027 176.592 176.600 0.031 0.000 1.177 35 E CA -0.355 56.063 56.400 0.030 0.000 0.932 35 E CB -0.843 28.879 29.700 0.036 0.000 1.066 35 E HN 0.206 8.576 8.360 0.018 0.000 0.405 36 E N 5.307 125.528 120.200 0.035 0.000 2.051 36 E HA -0.303 4.062 4.350 0.025 0.000 0.192 36 E C 0.597 177.226 176.600 0.049 0.000 0.991 36 E CA 1.707 58.129 56.400 0.036 0.000 0.799 36 E CB 0.398 30.121 29.700 0.039 0.000 0.748 36 E HN 0.118 8.499 8.360 0.034 0.000 0.449 37 A N -3.436 119.433 122.820 0.081 0.000 3.408 37 A HA -0.307 4.122 4.320 0.182 0.000 0.269 37 A C -0.823 176.877 177.584 0.194 0.000 1.124 37 A CA 1.121 53.241 52.037 0.139 0.000 0.999 37 A CB -1.645 17.402 19.000 0.078 0.000 1.067 37 A HN 0.139 8.335 8.150 0.076 0.000 0.815 38 E N -8.449 111.831 120.200 0.133 0.000 3.562 38 E HA -0.450 3.958 4.350 0.097 0.000 0.298 38 E C -0.950 175.723 176.600 0.122 0.000 0.830 38 E CA 1.272 57.762 56.400 0.150 0.000 1.013 38 E CB -0.822 29.009 29.700 0.219 0.000 1.510 38 E HN 0.323 8.612 8.360 0.091 0.125 0.463 39 E N -3.489 116.709 120.200 -0.003 0.000 2.359 39 E HA -0.420 3.903 4.350 -0.381 -0.201 0.157 39 E C 0.465 176.993 176.600 -0.119 0.000 1.718 39 E CA 0.888 57.181 56.400 -0.177 0.000 0.620 39 E CB -1.832 27.815 29.700 -0.088 0.000 1.057 39 E HN -0.515 7.692 8.360 0.003 0.155 0.322 40 W N -2.792 118.510 121.300 0.004 0.000 2.580 40 W HA -0.008 4.652 4.660 0.001 0.000 0.287 40 W C 1.023 177.549 176.519 0.011 0.000 1.175 40 W CA 0.589 57.931 57.345 -0.004 0.000 1.409 40 W CB -0.573 28.868 29.460 -0.032 0.000 1.101 40 W HN 0.253 7.670 8.180 -1.272 0.000 0.558 41 L N 2.164 123.174 121.223 -0.356 0.000 2.131 41 L HA -0.280 4.135 4.340 0.124 0.000 0.210 41 L C 1.307 178.109 176.870 -0.115 0.000 1.092 41 L CA 2.725 57.448 54.840 -0.195 0.000 0.759 41 L CB -0.371 41.369 42.059 -0.532 0.000 0.903 41 L HN 0.073 7.417 8.230 -1.477 0.000 0.435 42 S N -0.908 114.685 115.700 -0.179 0.000 2.484 42 S HA -0.355 4.069 4.470 -0.076 0.000 0.250 42 S C 1.312 175.909 174.600 -0.005 0.000 0.995 42 S CA 2.677 60.827 58.200 -0.082 0.000 0.967 42 S CB -0.935 62.212 63.200 -0.087 0.000 0.752 42 S HN 0.124 8.222 8.310 -0.316 0.022 0.517 43 S N 0.088 115.805 115.700 0.028 0.000 2.469 43 S HA -0.099 4.405 4.470 0.057 0.000 0.238 43 S C -0.295 174.358 174.600 0.087 0.000 0.998 43 S CA 1.516 59.756 58.200 0.067 0.000 0.957 43 S CB 0.510 63.768 63.200 0.096 0.000 0.764 43 S HN -0.586 7.536 8.310 0.024 0.202 0.514 44 L N -5.917 115.358 121.223 0.087 0.000 2.303 44 L HA 0.379 4.816 4.340 0.162 0.000 0.256 44 L C -2.297 174.646 176.870 0.121 0.000 1.034 44 L CA -1.706 53.212 54.840 0.131 0.000 0.832 44 L CB 2.519 44.652 42.059 0.123 0.000 1.403 44 L HN -0.088 8.000 8.230 0.058 0.176 0.419 45 R N -0.863 119.751 120.500 0.191 0.000 2.337 45 R HA 0.381 4.784 4.340 0.105 0.000 0.319 45 R C -0.695 175.736 176.300 0.219 0.000 0.954 45 R CA -1.799 54.397 56.100 0.161 0.000 0.840 45 R CB 1.127 31.503 30.300 0.126 0.000 1.164 45 R HN 0.253 8.699 8.270 0.292 0.000 0.472 46 A N 5.731 128.658 122.820 0.178 0.000 2.252 46 A HA 0.007 4.475 4.320 0.248 0.000 0.305 46 A C -2.315 175.407 177.584 0.230 0.000 1.097 46 A CA -1.227 50.943 52.037 0.221 0.000 0.849 46 A CB 2.215 21.354 19.000 0.233 0.000 1.142 46 A HN 0.447 8.676 8.150 0.131 0.000 0.499 47 H N -1.799 117.321 119.070 0.083 0.000 3.128 47 H HA 0.203 4.788 4.556 0.049 0.000 0.336 47 H C -2.180 173.172 175.328 0.039 0.000 1.026 47 H CA -0.867 55.212 56.048 0.050 0.000 1.376 47 H CB 1.966 31.748 29.762 0.034 0.000 1.882 47 H HN 0.159 8.574 8.280 0.224 0.000 0.479 48 V N 6.917 127.010 119.914 0.298 0.000 2.483 48 V HA 0.290 4.514 4.120 -0.089 -0.157 0.295 48 V C -0.564 175.498 176.094 -0.053 0.000 1.035 48 V CA -1.031 61.286 62.300 0.029 0.000 0.896 48 V CB 2.647 34.546 31.823 0.127 0.000 0.986 48 V HN 0.278 8.805 8.190 0.562 0.000 0.447 49 V N 8.144 127.962 119.914 -0.159 0.000 2.356 49 V HA -0.064 4.014 4.120 -0.070 0.000 0.258 49 V C -0.414 175.685 176.094 0.009 0.000 1.065 49 V CA 0.142 62.385 62.300 -0.096 0.000 0.935 49 V CB -0.735 31.012 31.823 -0.128 0.000 1.061 49 V HN -0.017 8.077 8.190 -0.160 0.000 0.484 50 R N 7.461 127.994 120.500 0.055 0.000 2.096 50 R HA -0.327 4.048 4.340 0.058 0.000 0.235 50 R C 1.833 178.154 176.300 0.036 0.000 1.127 50 R CA 3.814 59.947 56.100 0.054 0.000 0.968 50 R CB -0.355 29.982 30.300 0.061 0.000 0.861 50 R HN 0.065 8.389 8.270 0.091 0.000 0.440 51 T N -3.752 110.819 114.554 0.029 0.000 2.867 51 T HA -0.249 4.112 4.350 0.019 0.000 0.268 51 T C 1.181 175.888 174.700 0.011 0.000 1.057 51 T CA 2.921 65.032 62.100 0.018 0.000 1.136 51 T CB -1.076 67.801 68.868 0.015 0.000 0.874 51 T HN -0.108 8.144 8.240 0.035 0.010 0.466 52 G N 0.662 109.465 108.800 0.005 0.000 2.557 52 G HA2 0.007 3.968 3.960 0.002 0.000 0.213 52 G HA3 0.007 3.961 3.960 -0.010 0.000 0.213 52 G C 0.142 175.053 174.900 0.018 0.000 1.221 52 G CA -0.231 44.871 45.100 0.002 0.000 0.832 52 G HN -0.413 7.747 8.290 0.002 0.131 0.556 53 I N 0.415 121.001 120.570 0.027 0.000 2.104 53 I HA -0.350 3.856 4.170 0.059 0.000 0.218 53 I C 1.270 177.419 176.117 0.052 0.000 1.048 53 I CA 1.865 63.198 61.300 0.056 0.000 1.344 53 I CB 0.167 38.222 38.000 0.091 0.000 1.116 53 I HN 0.064 8.283 8.210 0.016 0.000 0.392 54 G N -3.199 105.635 108.800 0.057 0.000 2.468 54 G HA2 -0.353 3.745 3.960 0.046 0.000 0.311 54 G HA3 -0.353 3.737 3.960 0.037 -0.108 0.311 54 G C 0.240 175.162 174.900 0.036 0.000 0.942 54 G CA 1.080 46.206 45.100 0.044 0.000 0.893 54 G HN 0.286 8.618 8.290 0.069 0.000 0.513 55 R N -1.423 119.103 120.500 0.043 0.000 2.056 55 R HA -0.186 4.171 4.340 0.028 0.000 0.227 55 R C -0.189 176.123 176.300 0.021 0.000 1.149 55 R CA 1.872 57.992 56.100 0.033 0.000 0.937 55 R CB 0.038 30.364 30.300 0.043 0.000 0.835 55 R HN -0.113 8.153 8.270 0.060 0.040 0.430 56 A N -5.172 117.658 122.820 0.016 0.000 3.416 56 A HA -0.010 4.476 4.320 0.002 -0.165 0.198 56 A C 0.020 177.594 177.584 -0.017 0.000 1.377 56 A CA 0.106 52.144 52.037 0.001 0.000 1.281 56 A CB -0.520 18.480 19.000 -0.001 0.000 0.987 56 A HN -0.478 7.686 8.150 0.024 0.000 0.424 57 R N -0.710 119.772 120.500 -0.029 0.000 2.142 57 R HA -0.003 4.289 4.340 -0.080 0.000 0.204 57 R C 1.837 178.056 176.300 -0.135 0.000 1.059 57 R CA 1.320 57.374 56.100 -0.077 0.000 1.055 57 R CB 0.414 30.668 30.300 -0.077 0.000 0.976 57 R HN 0.033 8.294 8.270 -0.014 0.000 0.483 58 A N 1.504 124.285 122.820 -0.065 0.000 1.908 58 A HA -0.283 3.851 4.320 -0.311 0.000 0.218 58 A C 1.480 179.114 177.584 0.083 0.000 1.181 58 A CA 2.798 54.830 52.037 -0.008 0.000 0.627 58 A CB -0.881 18.260 19.000 0.235 0.000 0.818 58 A HN 0.354 8.497 8.150 -0.011 0.000 0.445 59 E N -1.380 118.868 120.200 0.081 0.000 2.086 59 E HA -0.388 4.057 4.350 0.158 0.000 0.200 59 E C 1.880 178.516 176.600 0.061 0.000 1.012 59 E CA 2.477 58.935 56.400 0.097 0.000 0.812 59 E CB -1.191 28.539 29.700 0.050 0.000 0.743 59 E HN 0.453 8.837 8.360 0.053 0.007 0.453 60 L N -0.226 120.968 121.223 -0.050 0.000 2.369 60 L HA -0.432 3.879 4.340 -0.047 0.000 0.220 60 L C 1.506 178.334 176.870 -0.070 0.000 1.119 60 L CA 2.544 57.330 54.840 -0.090 0.000 0.780 60 L CB -0.529 41.433 42.059 -0.162 0.000 0.906 60 L HN -0.614 7.574 8.230 -0.070 0.001 0.442 61 F N -0.896 119.053 119.950 -0.002 0.000 2.063 61 F HA -0.601 3.924 4.527 -0.004 0.000 0.298 61 F C 1.767 177.561 175.800 -0.011 0.000 1.109 61 F CA 3.937 61.939 58.000 0.003 0.000 1.212 61 F CB -0.678 38.340 39.000 0.031 0.000 0.973 61 F HN 0.498 8.565 8.300 -0.006 0.229 0.480 62 E N -2.746 117.581 120.200 0.213 0.000 2.077 62 E HA -0.520 3.905 4.350 0.125 0.000 0.193 62 E C 2.193 178.807 176.600 0.023 0.000 0.989 62 E CA 3.281 59.749 56.400 0.114 0.000 0.800 62 E CB -0.783 28.980 29.700 0.104 0.000 0.746 62 E HN 0.163 8.661 8.360 0.230 0.000 0.452 63 K N -0.277 120.122 120.400 -0.003 0.000 2.057 63 K HA -0.292 3.999 4.320 -0.049 0.000 0.207 63 K C 2.937 179.450 176.600 -0.145 0.000 1.049 63 K CA 2.895 59.148 56.287 -0.057 0.000 0.931 63 K CB -0.649 31.822 32.500 -0.048 0.000 0.714 63 K HN -0.576 7.597 8.250 0.021 0.090 0.440 64 Q N -1.116 118.583 119.800 -0.169 0.000 2.084 64 Q HA -0.247 3.822 4.340 -0.451 0.000 0.202 64 Q C 2.845 178.423 176.000 -0.702 0.000 0.978 64 Q CA 2.582 58.147 55.803 -0.396 0.000 0.844 64 Q CB -0.103 28.533 28.738 -0.169 0.000 0.898 64 Q HN 0.008 8.225 8.270 -0.087 0.000 0.426 65 I N -1.183 119.224 120.570 -0.271 0.000 2.142 65 I HA -0.388 3.677 4.170 -0.176 0.000 0.240 65 I C 2.286 178.274 176.117 -0.216 0.000 1.078 65 I CA 4.114 65.302 61.300 -0.187 0.000 1.343 65 I CB 0.120 38.115 38.000 -0.007 0.000 1.046 65 I HN -0.208 7.861 8.210 -0.103 0.078 0.405 66 V N -2.127 117.697 119.914 -0.149 0.000 2.343 66 V HA -0.342 3.790 4.120 -0.092 -0.067 0.247 66 V C 2.458 178.474 176.094 -0.131 0.000 1.051 66 V CA 2.973 65.207 62.300 -0.110 0.000 1.036 66 V CB -0.736 31.048 31.823 -0.065 0.000 0.654 66 V HN 0.023 8.146 8.190 -0.112 0.000 0.451 67 Q N -1.957 117.734 119.800 -0.182 0.000 2.368 67 Q HA -0.298 4.012 4.340 -0.051 0.000 0.210 67 Q C 0.449 176.448 176.000 -0.001 0.000 0.982 67 Q CA 2.309 58.046 55.803 -0.109 0.000 0.884 67 Q CB -0.030 28.632 28.738 -0.127 0.000 0.933 67 Q HN 0.000 8.026 8.270 -0.227 0.108 0.460 68 H N -3.961 115.001 119.070 -0.180 0.000 2.551 68 H HA 0.021 4.410 4.556 -0.278 0.000 0.271 68 H C -0.243 174.800 175.328 -0.476 0.000 0.984 68 H CA -0.395 55.411 56.048 -0.404 0.000 1.164 68 H CB 1.100 30.418 29.762 -0.741 0.000 1.437 68 H HN -0.469 7.446 8.280 -0.292 0.190 0.550 69 G N -2.074 106.626 108.800 -0.166 0.000 2.176 69 G HA2 -0.372 3.528 3.960 -0.101 0.000 0.232 69 G HA3 -0.372 3.478 3.960 -0.184 0.000 0.232 69 G C -0.467 174.347 174.900 -0.145 0.000 0.986 69 G CA -0.089 44.919 45.100 -0.154 0.000 0.643 69 G HN 0.189 8.192 8.290 -0.122 0.213 0.522 70 G N 0.968 109.673 108.800 -0.159 0.000 2.546 70 G HA2 0.110 4.020 3.960 -0.084 0.000 0.320 70 G HA3 0.110 4.008 3.960 -0.104 0.000 0.320 70 G C -0.962 173.905 174.900 -0.054 0.000 0.984 70 G CA -0.803 44.237 45.100 -0.101 0.000 1.183 70 G HN -0.125 7.989 8.290 -0.187 0.064 0.443 71 Q N 2.706 122.484 119.800 -0.036 0.000 2.373 71 Q HA -0.115 4.208 4.340 -0.029 0.000 0.255 71 Q C -0.885 175.111 176.000 -0.006 0.000 0.980 71 Q CA 0.290 56.078 55.803 -0.024 0.000 0.882 71 Q CB 1.312 30.036 28.738 -0.023 0.000 1.249 71 Q HN -0.050 8.197 8.270 -0.038 0.000 0.438 72 L N -2.002 119.216 121.223 -0.008 0.000 2.376 72 L HA 0.686 5.102 4.340 -0.005 -0.079 0.258 72 L C -0.671 176.160 176.870 -0.064 0.000 1.013 72 L CA -1.173 53.663 54.840 -0.008 0.000 0.822 72 L CB 3.096 45.187 42.059 0.053 0.000 1.388 72 L HN 0.217 8.438 8.230 -0.014 0.000 0.413 73 C N -0.021 119.174 119.300 -0.174 0.000 3.307 73 C HA 0.343 4.707 4.460 -0.160 0.000 0.333 73 C C -2.401 172.253 174.990 -0.560 0.000 1.291 73 C CA -1.880 56.996 59.018 -0.236 0.000 1.273 73 C CB 3.111 30.767 27.740 -0.140 0.000 1.580 73 C HN 0.569 8.668 8.230 -0.218 0.000 0.481 74 P HA -0.037 3.988 4.420 -0.657 0.000 0.321 74 P C 0.397 177.551 177.300 -0.243 0.000 1.338 74 P CA -0.207 62.667 63.100 -0.376 0.000 0.764 74 P CB 0.998 32.660 31.700 -0.065 0.000 1.641 75 A N -0.137 122.654 122.820 -0.048 0.000 2.042 75 A HA -0.426 3.900 4.320 0.010 0.000 0.222 75 A C 1.409 178.968 177.584 -0.043 0.000 1.167 75 A CA 2.587 54.615 52.037 -0.015 0.000 0.649 75 A CB -0.655 18.353 19.000 0.013 0.000 0.809 75 A HN 0.214 8.372 8.150 0.015 0.000 0.457 76 Q N -3.133 116.630 119.800 -0.061 0.000 2.291 76 Q HA -0.150 4.170 4.340 -0.034 0.000 0.205 76 Q C 0.690 176.653 176.000 -0.062 0.000 0.970 76 Q CA 0.171 55.943 55.803 -0.051 0.000 0.876 76 Q CB -0.104 28.605 28.738 -0.048 0.000 0.935 76 Q HN -0.178 8.008 8.270 -0.069 0.042 0.455 77 G N 0.171 108.910 108.800 -0.102 0.000 2.193 77 G HA2 -0.133 3.770 3.960 -0.094 0.000 0.275 77 G HA3 -0.133 3.772 3.960 -0.119 -0.017 0.275 77 G C -1.126 173.748 174.900 -0.044 0.000 0.882 77 G CA -0.958 44.086 45.100 -0.093 0.000 1.135 77 G HN 0.165 8.174 8.290 -0.145 0.194 0.349 78 P HA -0.200 4.210 4.420 -0.016 0.000 0.218 78 P C 0.108 177.403 177.300 -0.008 0.000 1.146 78 P CA 1.203 64.293 63.100 -0.016 0.000 0.813 78 P CB 0.451 32.143 31.700 -0.013 0.000 0.778 79 G N -3.748 105.050 108.800 -0.003 0.000 4.341 79 G HA2 0.072 4.035 3.960 0.004 0.000 0.251 79 G HA3 0.072 4.042 3.960 0.016 0.000 0.251 79 G C -2.190 172.724 174.900 0.023 0.000 1.036 79 G CA -0.135 44.971 45.100 0.010 0.000 0.708 79 G HN -0.301 7.947 8.290 -0.009 0.037 0.510 80 V N 2.658 122.580 119.914 0.014 0.000 2.322 80 V HA 0.181 4.345 4.120 0.073 0.000 0.258 80 V C -1.478 174.627 176.094 0.018 0.000 1.074 80 V CA -0.467 61.857 62.300 0.040 0.000 0.909 80 V CB -0.537 31.304 31.823 0.031 0.000 1.090 80 V HN -0.642 7.548 8.190 0.000 0.000 0.486 81 T N 6.650 121.199 114.554 -0.008 0.000 3.037 81 T HA 0.090 4.357 4.350 -0.138 0.000 0.251 81 T C -0.494 173.971 174.700 -0.392 0.000 1.079 81 T CA -0.236 61.754 62.100 -0.184 0.000 1.067 81 T CB 0.915 69.640 68.868 -0.238 0.000 0.948 81 T HN -0.047 8.234 8.240 0.070 0.000 0.496 82 H N 1.623 120.645 119.070 -0.080 0.000 2.472 82 H HA 0.734 5.305 4.556 -0.299 -0.194 0.338 82 H C -0.605 174.646 175.328 -0.129 0.000 1.133 82 H CA -0.928 54.988 56.048 -0.221 0.000 1.216 82 H CB 2.815 32.359 29.762 -0.364 0.000 1.497 82 H HN -0.771 7.570 8.280 0.102 0.000 0.500 83 I N 2.823 123.339 120.570 -0.090 0.000 2.476 83 I HA 0.089 4.323 4.170 -0.074 -0.108 0.281 83 I C -1.581 174.455 176.117 -0.136 0.000 1.040 83 I CA -1.534 59.709 61.300 -0.095 0.000 1.094 83 I CB 0.709 38.664 38.000 -0.074 0.000 1.219 83 I HN -0.017 8.084 8.210 -0.181 0.000 0.450 84 V N 9.422 129.256 119.914 -0.133 0.000 2.465 84 V HA 0.246 4.499 4.120 -0.099 -0.193 0.279 84 V C -0.817 175.196 176.094 -0.136 0.000 1.045 84 V CA -1.407 60.821 62.300 -0.120 0.000 0.938 84 V CB -0.010 31.747 31.823 -0.111 0.000 0.986 84 V HN 0.864 8.983 8.190 -0.119 0.000 0.467 85 V N 0.444 120.301 119.914 -0.095 0.000 3.102 85 V HA 0.387 4.462 4.120 -0.074 0.000 0.312 85 V C -1.406 174.670 176.094 -0.030 0.000 1.135 85 V CA -3.498 58.764 62.300 -0.064 0.000 1.022 85 V CB 3.780 35.577 31.823 -0.044 0.000 1.056 85 V HN -0.641 7.503 8.190 -0.076 0.000 0.436 86 D N 0.182 120.582 120.400 0.000 0.000 2.368 86 D HA -0.246 4.424 4.640 0.051 0.000 0.250 86 D C -0.024 176.297 176.300 0.035 0.000 1.142 86 D CA 1.241 55.261 54.000 0.034 0.000 0.925 86 D CB -0.319 40.507 40.800 0.043 0.000 0.896 86 D HN 0.463 8.831 8.370 -0.004 0.000 0.525 87 E N -5.940 114.277 120.200 0.028 0.000 4.205 87 E HA -0.391 3.989 4.350 0.049 0.000 0.310 87 E C 0.058 176.680 176.600 0.037 0.000 0.654 87 E CA 2.172 58.598 56.400 0.044 0.000 1.279 87 E CB -2.370 27.366 29.700 0.060 0.000 1.720 87 E HN 0.094 8.293 8.360 0.013 0.169 0.403 88 G N -1.485 107.332 108.800 0.028 0.000 2.524 88 G HA2 -0.171 3.803 3.960 0.024 0.000 0.215 88 G HA3 -0.171 3.799 3.960 0.018 0.000 0.215 88 G C 0.002 174.909 174.900 0.012 0.000 1.239 88 G CA 0.297 45.409 45.100 0.021 0.000 0.798 88 G HN -0.195 7.938 8.290 0.028 0.173 0.557 89 M N -0.661 118.940 119.600 0.002 0.000 2.252 89 M HA 0.009 4.480 4.480 -0.014 0.000 0.333 89 M C -1.400 174.898 176.300 -0.003 0.000 1.111 89 M CA 0.211 55.505 55.300 -0.010 0.000 1.140 89 M CB 0.523 33.109 32.600 -0.024 0.000 1.538 89 M HN -0.611 7.680 8.290 0.002 0.000 0.448 90 D N 1.878 122.270 120.400 -0.014 0.000 2.383 90 D HA 0.029 4.694 4.640 0.041 0.000 0.248 90 D C 1.102 177.399 176.300 -0.005 0.000 1.170 90 D CA -1.205 52.799 54.000 0.007 0.000 0.977 90 D CB 1.891 42.685 40.800 -0.010 0.000 1.120 90 D HN -0.274 8.078 8.370 -0.030 0.000 0.481 91 Y N 2.830 123.111 120.300 -0.032 0.000 2.097 91 Y HA -0.439 4.096 4.550 -0.025 0.000 0.282 91 Y C 0.635 176.515 175.900 -0.033 0.000 1.152 91 Y CA 4.146 62.229 58.100 -0.027 0.000 1.136 91 Y CB 0.027 38.480 38.460 -0.012 0.000 0.975 91 Y HN 0.205 8.612 8.280 0.212 0.000 0.498 92 E N -1.838 117.628 120.200 -1.223 0.000 2.130 92 E HA -0.463 2.812 4.350 -1.792 0.000 0.196 92 E C 2.316 178.594 176.600 -0.536 0.000 0.998 92 E CA 2.890 58.606 56.400 -1.140 0.000 0.806 92 E CB -1.244 28.143 29.700 -0.522 0.000 0.738 92 E HN 0.480 8.506 8.360 -0.557 0.000 0.459 93 R N -0.866 119.443 120.500 -0.319 0.000 2.073 93 R HA -0.183 4.056 4.340 -0.167 0.000 0.229 93 R C 1.874 178.080 176.300 -0.156 0.000 1.120 93 R CA 1.847 57.837 56.100 -0.183 0.000 0.967 93 R CB -0.325 29.908 30.300 -0.113 0.000 0.862 93 R HN -0.220 7.783 8.270 -0.282 0.098 0.436 94 A N 0.590 123.319 122.820 -0.152 0.000 2.042 94 A HA -0.267 4.007 4.320 -0.077 0.000 0.222 94 A C 2.048 179.580 177.584 -0.087 0.000 1.167 94 A CA 2.854 54.834 52.037 -0.096 0.000 0.649 94 A CB -0.975 17.992 19.000 -0.054 0.000 0.809 94 A HN 0.329 8.191 8.150 -0.169 0.187 0.457 95 L N -2.252 118.889 121.223 -0.135 0.000 1.970 95 L HA -0.378 3.935 4.340 -0.045 0.001 0.212 95 L C 2.300 179.138 176.870 -0.054 0.000 1.071 95 L CA 3.500 58.287 54.840 -0.089 0.000 0.751 95 L CB -1.470 40.509 42.059 -0.134 0.000 0.889 95 L HN -0.514 7.539 8.230 -0.228 0.040 0.432 96 R N -1.890 118.570 120.500 -0.067 0.000 2.153 96 R HA -0.119 4.205 4.340 -0.028 0.000 0.218 96 R C 3.352 179.635 176.300 -0.029 0.000 1.072 96 R CA 2.364 58.439 56.100 -0.041 0.000 0.990 96 R CB -0.712 29.559 30.300 -0.048 0.000 0.889 96 R HN -0.510 7.702 8.270 -0.097 0.000 0.452 97 L N 1.573 122.772 121.223 -0.040 0.000 2.046 97 L HA -0.214 4.112 4.340 -0.023 0.000 0.208 97 L C 0.761 177.626 176.870 -0.008 0.000 1.077 97 L CA 3.022 57.844 54.840 -0.029 0.000 0.747 97 L CB -0.219 41.813 42.059 -0.045 0.000 0.896 97 L HN 0.384 8.478 8.230 -0.060 0.100 0.432 98 L N -9.789 111.434 121.223 0.000 0.000 2.611 98 L HA 0.178 4.561 4.340 0.072 0.000 0.229 98 L C -1.532 175.385 176.870 0.079 0.000 1.137 98 L CA -0.126 54.750 54.840 0.061 0.000 0.901 98 L CB 0.237 42.337 42.059 0.069 0.000 1.098 98 L HN -0.193 8.027 8.230 -0.017 0.000 0.456 99 R N -5.125 115.395 120.500 0.034 0.000 3.246 99 R HA -0.358 3.988 4.340 0.010 0.000 0.260 99 R C -1.414 174.901 176.300 0.025 0.000 1.034 99 R CA 0.718 56.834 56.100 0.025 0.000 0.691 99 R CB -3.368 26.950 30.300 0.030 0.000 1.186 99 R HN -0.434 7.614 8.270 0.014 0.230 0.416 100 L N -0.559 120.673 121.223 0.016 0.000 2.528 100 L HA 0.498 4.848 4.340 0.015 0.000 0.267 100 L C -2.388 174.483 176.870 0.000 0.000 0.961 100 L CA -3.159 51.691 54.840 0.016 0.000 0.866 100 L CB 3.253 45.333 42.059 0.035 0.000 1.248 100 L HN 0.225 8.349 8.230 0.005 0.109 0.404 101 P HA 0.076 4.484 4.420 -0.018 0.000 0.237 101 P C -1.337 175.965 177.300 0.002 0.000 1.178 101 P CA 0.283 63.379 63.100 -0.007 0.000 0.766 101 P CB 0.455 32.153 31.700 -0.004 0.000 0.876 102 Q N -5.158 114.651 119.800 0.015 0.000 2.646 102 Q HA -0.014 4.355 4.340 0.048 0.000 0.260 102 Q C -2.675 173.348 176.000 0.037 0.000 0.975 102 Q CA -0.828 54.995 55.803 0.034 0.000 0.936 102 Q CB 1.322 30.078 28.738 0.029 0.000 1.591 102 Q HN -0.727 7.478 8.270 0.014 0.073 0.412 103 L N 1.484 122.740 121.223 0.055 0.000 2.395 103 L HA 0.313 4.673 4.340 0.032 0.000 0.269 103 L C -0.679 176.201 176.870 0.017 0.000 1.133 103 L CA -1.681 53.181 54.840 0.038 0.000 0.812 103 L CB -0.365 41.721 42.059 0.045 0.000 1.125 103 L HN 0.011 8.290 8.230 0.083 0.000 0.452 104 P HA 0.117 4.536 4.420 -0.002 0.000 0.281 104 P C -2.375 174.915 177.300 -0.018 0.000 1.274 104 P CA -0.765 62.331 63.100 -0.008 0.000 0.794 104 P CB -0.737 30.956 31.700 -0.013 0.000 1.201 105 P HA 0.036 4.442 4.420 -0.024 0.000 0.267 105 P C 0.660 177.931 177.300 -0.048 0.000 1.205 105 P CA 0.492 63.575 63.100 -0.028 0.000 0.765 105 P CB 0.155 31.843 31.700 -0.021 0.000 0.828 106 G N 3.916 112.681 108.800 -0.059 0.000 3.163 106 G HA2 -0.439 3.467 3.960 -0.090 0.000 0.227 106 G HA3 -0.439 3.472 3.960 -0.082 0.000 0.227 106 G C -0.568 174.258 174.900 -0.123 0.000 1.300 106 G CA -0.019 45.029 45.100 -0.087 0.000 0.867 106 G HN 0.393 8.653 8.290 -0.050 0.000 0.533 107 A N 3.925 126.670 122.820 -0.126 0.000 2.573 107 A HA -0.437 3.847 4.320 -0.258 -0.119 0.264 107 A C -0.614 176.866 177.584 -0.173 0.000 0.934 107 A CA 1.355 53.291 52.037 -0.169 0.000 0.956 107 A CB 0.329 19.272 19.000 -0.094 0.000 0.798 107 A HN 0.033 8.019 8.150 -0.097 0.106 0.439 108 Q N 1.926 121.569 119.800 -0.262 0.000 2.451 108 Q HA 0.268 4.523 4.340 -0.142 0.000 0.281 108 Q C -1.547 174.337 176.000 -0.193 0.000 1.099 108 Q CA -1.822 53.855 55.803 -0.210 0.000 0.806 108 Q CB 4.033 32.626 28.738 -0.241 0.000 1.419 108 Q HN 0.706 8.646 8.270 -0.399 0.091 0.427 109 L N 0.828 121.990 121.223 -0.102 0.000 2.280 109 L HA 0.272 4.550 4.340 -0.103 0.000 0.287 109 L C -1.097 175.719 176.870 -0.089 0.000 1.023 109 L CA -0.439 54.363 54.840 -0.063 0.000 0.819 109 L CB 0.116 42.223 42.059 0.079 0.000 1.212 109 L HN 0.509 8.693 8.230 -0.077 0.000 0.420 110 V N -2.267 117.543 119.914 -0.173 0.000 3.267 110 V HA 0.556 4.741 4.120 -0.046 -0.092 0.317 110 V C -0.689 175.395 176.094 -0.016 0.000 1.131 110 V CA -3.344 58.875 62.300 -0.136 0.000 1.031 110 V CB 2.422 33.967 31.823 -0.464 0.000 1.159 110 V HN 0.029 7.999 8.190 -0.224 0.086 0.454 111 K N -1.872 118.591 120.400 0.104 0.000 2.502 111 K HA 0.462 4.794 4.320 0.020 0.000 0.252 111 K C 1.567 178.172 176.600 0.008 0.000 1.043 111 K CA -1.433 54.897 56.287 0.072 0.000 0.999 111 K CB 2.355 34.935 32.500 0.133 0.000 1.343 111 K HN -0.314 8.065 8.250 0.214 0.000 0.513 112 S N 0.555 116.202 115.700 -0.088 0.000 2.382 112 S HA -0.314 3.783 4.470 -0.622 0.000 0.228 112 S C 1.620 176.086 174.600 -0.222 0.000 1.027 112 S CA 3.572 61.590 58.200 -0.304 0.000 0.991 112 S CB -0.864 62.269 63.200 -0.112 0.000 0.823 112 S HN 0.239 8.531 8.310 -0.031 0.000 0.469 113 A N 2.199 124.925 122.820 -0.157 0.000 1.908 113 A HA -0.256 3.905 4.320 -0.264 0.000 0.218 113 A C 1.243 178.510 177.584 -0.529 0.000 1.181 113 A CA 3.081 54.877 52.037 -0.402 0.000 0.627 113 A CB -1.034 17.546 19.000 -0.699 0.000 0.818 113 A HN 0.381 8.474 8.150 -0.077 0.011 0.445 114 W N -1.275 119.737 121.300 -0.480 0.000 2.335 114 W HA -0.369 4.170 4.660 -0.202 0.000 0.311 114 W C 1.638 178.066 176.519 -0.150 0.000 1.213 114 W CA 3.631 60.858 57.345 -0.197 0.000 1.274 114 W CB -0.369 29.133 29.460 0.070 0.000 1.148 114 W HN -0.370 7.819 8.180 0.016 0.000 0.498 115 L N -0.262 120.980 121.223 0.031 0.000 1.989 115 L HA -0.601 3.422 4.340 -0.529 0.000 0.211 115 L C 1.677 178.427 176.870 -0.199 0.000 1.071 115 L CA 3.181 57.897 54.840 -0.206 0.000 0.749 115 L CB -0.355 41.538 42.059 -0.276 0.000 0.890 115 L HN -0.709 7.646 8.230 0.208 0.000 0.431 116 S N -0.381 115.314 115.700 -0.009 0.000 2.380 116 S HA -0.450 4.224 4.470 0.339 0.000 0.229 116 S C 2.167 176.727 174.600 -0.067 0.000 1.050 116 S CA 4.139 62.416 58.200 0.128 0.000 1.100 116 S CB -0.590 62.671 63.200 0.103 0.000 0.984 116 S HN -0.249 8.012 8.310 -0.082 0.000 0.434 117 L N 0.908 122.000 121.223 -0.218 0.000 1.990 117 L HA -0.351 3.902 4.340 -0.146 0.000 0.213 117 L C 2.616 179.332 176.870 -0.256 0.000 1.072 117 L CA 2.915 57.619 54.840 -0.227 0.000 0.755 117 L CB -0.444 41.460 42.059 -0.258 0.000 0.889 117 L HN -0.573 7.488 8.230 -0.283 0.000 0.432 118 C N -3.907 115.108 119.300 -0.474 0.000 2.398 118 C HA -0.404 4.031 4.460 -0.371 -0.197 0.279 118 C C 1.916 176.881 174.990 -0.040 0.000 1.250 118 C CA 5.276 64.041 59.018 -0.422 0.000 1.786 118 C CB -0.819 26.412 27.740 -0.847 0.000 2.018 118 C HN -0.133 7.675 8.230 -0.703 0.000 0.494 119 L N -2.173 119.070 121.223 0.034 0.000 2.084 119 L HA -0.214 4.451 4.340 0.541 0.000 0.202 119 L C 2.336 179.230 176.870 0.040 0.000 1.074 119 L CA 2.431 57.421 54.840 0.250 0.000 0.757 119 L CB -0.426 41.812 42.059 0.298 0.000 0.918 119 L HN -0.585 7.472 8.230 -0.054 0.141 0.444 120 Q N -1.472 118.308 119.800 -0.034 0.000 2.020 120 Q HA -0.236 4.040 4.340 -0.107 0.000 0.198 120 Q C 2.017 177.914 176.000 -0.172 0.000 0.974 120 Q CA 2.839 58.581 55.803 -0.100 0.000 0.829 120 Q CB 0.496 29.191 28.738 -0.071 0.000 0.894 120 Q HN -0.025 8.232 8.270 -0.022 0.000 0.433 121 E N -2.555 117.555 120.200 -0.150 0.000 2.512 121 E HA -0.165 4.094 4.350 -0.152 0.000 0.195 121 E C -0.354 176.128 176.600 -0.197 0.000 1.083 121 E CA -0.577 55.730 56.400 -0.155 0.000 0.873 121 E CB -0.412 29.219 29.700 -0.114 0.000 0.897 121 E HN 0.290 8.451 8.360 -0.132 0.120 0.514 122 R N -2.993 117.342 120.500 -0.275 0.000 3.013 122 R HA -0.389 4.027 4.340 -0.151 -0.166 0.232 122 R C -0.876 175.375 176.300 -0.082 0.000 0.854 122 R CA 1.215 57.090 56.100 -0.374 0.000 0.580 122 R CB -2.809 26.860 30.300 -1.052 0.000 1.030 122 R HN -0.463 7.414 8.270 -0.258 0.238 0.489 123 R N -5.634 114.858 120.500 -0.013 0.000 2.902 123 R HA 0.194 4.578 4.340 0.074 0.000 0.264 123 R C -2.961 173.336 176.300 -0.005 0.000 1.059 123 R CA -1.886 54.223 56.100 0.015 0.000 0.935 123 R CB 1.330 31.619 30.300 -0.018 0.000 1.325 123 R HN -0.871 7.369 8.270 -0.051 0.000 0.438 124 L N 1.357 122.608 121.223 0.047 0.000 2.297 124 L HA 0.268 4.657 4.340 0.081 0.000 0.277 124 L C -0.429 176.526 176.870 0.141 0.000 1.040 124 L CA -0.631 54.278 54.840 0.114 0.000 0.867 124 L CB 0.435 42.607 42.059 0.188 0.000 1.244 124 L HN 0.157 8.423 8.230 0.060 0.000 0.433 125 V N 2.206 122.175 119.914 0.092 0.000 2.881 125 V HA 0.123 4.316 4.120 0.123 0.000 0.303 125 V C -0.481 175.833 176.094 0.366 0.000 1.070 125 V CA -1.428 60.968 62.300 0.160 0.000 1.074 125 V CB 1.091 32.956 31.823 0.070 0.000 1.012 125 V HN -0.337 7.792 8.190 -0.101 0.000 0.482 126 D N 1.522 122.079 120.400 0.261 0.000 2.412 126 D HA -0.097 4.668 4.640 0.208 0.000 0.257 126 D C 1.115 177.595 176.300 0.300 0.000 1.217 126 D CA 0.545 54.677 54.000 0.220 0.000 0.897 126 D CB 0.552 41.409 40.800 0.094 0.000 1.132 126 D HN 0.107 8.589 8.370 0.187 0.000 0.493 127 V N 3.845 123.917 119.914 0.264 0.000 2.343 127 V HA -0.374 3.966 4.120 0.366 0.000 0.247 127 V C 1.163 177.300 176.094 0.071 0.000 1.051 127 V CA 2.894 65.300 62.300 0.176 0.000 1.036 127 V CB 0.074 31.870 31.823 -0.045 0.000 0.654 127 V HN 0.114 8.435 8.190 0.218 0.000 0.451 128 A N -0.613 122.202 122.820 -0.008 0.000 2.159 128 A HA -0.321 3.956 4.320 -0.072 0.000 0.222 128 A C 1.136 178.636 177.584 -0.140 0.000 1.163 128 A CA 2.255 54.249 52.037 -0.071 0.000 0.664 128 A CB -0.759 18.192 19.000 -0.082 0.000 0.803 128 A HN 0.030 8.398 8.150 0.002 -0.217 0.470 129 G N -3.217 105.448 108.800 -0.224 0.000 2.394 129 G HA2 -0.063 3.567 3.960 -0.550 0.000 0.215 129 G HA3 -0.063 3.337 3.960 -0.932 0.000 0.215 129 G C 0.225 174.494 174.900 -1.050 0.000 1.165 129 G CA 0.917 45.591 45.100 -0.710 0.000 0.784 129 G HN -0.502 7.544 8.290 -0.079 0.197 0.535 130 F N -3.152 116.873 119.950 0.126 0.000 2.777 130 F HA 0.309 4.890 4.527 0.091 0.000 0.361 130 F C -2.046 173.802 175.800 0.079 0.000 1.254 130 F CA -1.911 56.158 58.000 0.115 0.000 1.181 130 F CB 0.557 39.656 39.000 0.165 0.000 1.082 130 F HN -0.172 8.047 8.300 0.041 0.106 0.510 131 S N -0.045 115.729 115.700 0.123 0.000 2.489 131 S HA 0.338 4.963 4.470 0.072 -0.111 0.291 131 S C 0.297 174.951 174.600 0.091 0.000 1.151 131 S CA -1.872 56.372 58.200 0.073 0.000 1.082 131 S CB 0.957 64.158 63.200 0.001 0.000 1.019 131 S HN -0.539 7.796 8.310 0.042 0.000 0.492 132 I N 7.867 128.499 120.570 0.103 0.000 2.130 132 I HA -0.098 4.135 4.170 0.105 0.000 0.232 132 I C 1.761 177.967 176.117 0.147 0.000 1.064 132 I CA 2.939 64.311 61.300 0.120 0.000 1.338 132 I CB 0.454 38.540 38.000 0.143 0.000 1.084 132 I HN -0.141 8.123 8.210 0.090 0.000 0.404 133 F N -3.824 116.048 119.950 -0.129 0.000 2.597 133 F HA -0.490 3.567 4.527 -0.784 0.000 0.617 133 F C -0.847 174.791 175.800 -0.269 0.000 0.497 133 F CA 2.683 60.451 58.000 -0.386 0.000 0.788 133 F CB -0.410 38.436 39.000 -0.257 0.000 1.646 133 F HN 0.116 8.482 8.300 0.110 0.000 0.258 134 I N -5.776 114.623 120.570 -0.285 0.000 4.647 134 I HA -0.163 3.960 4.170 -0.079 0.000 0.252 134 I C -1.887 174.157 176.117 -0.120 0.000 0.951 134 I CA 1.038 62.170 61.300 -0.280 0.000 1.566 134 I CB -0.632 36.965 38.000 -0.673 0.000 2.446 134 I HN 0.021 8.037 8.210 -0.044 0.167 0.673 135 P HA 0.000 4.410 4.420 -0.016 0.000 0.216 135 P CA 0.000 63.102 63.100 0.004 0.000 0.800 135 P CB 0.000 31.742 31.700 0.070 0.000 0.726