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 2klr_1_B DATA FIRST_RESID 69 DATA SEQUENCE RLEKDRFSVN LDVKHFSPEE LKVKVLGDVI EVHGKHEERQ DEHGFISREF DATA SEQUENCE HRKYRIPADV DPLTITSSLS SDGVLTVNGP RK 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 69 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 69 R C 0.000 176.295 176.300 -0.008 0.000 0.893 69 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 69 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 70 L N 2.106 123.321 121.223 -0.012 0.000 3.601 70 L HA -0.177 4.149 4.340 -0.022 0.000 0.469 70 L C -1.806 175.052 176.870 -0.019 0.000 1.294 70 L CA 0.325 55.154 54.840 -0.017 0.000 0.829 70 L CB -0.445 41.606 42.059 -0.013 0.000 1.628 70 L HN -0.150 8.072 8.230 -0.013 0.000 0.868 71 E N -3.704 116.483 120.200 -0.021 0.000 4.005 71 E HA -0.291 4.049 4.350 -0.017 0.000 0.367 71 E C -0.712 175.883 176.600 -0.008 0.000 1.259 71 E CA 0.740 57.127 56.400 -0.021 0.000 1.228 71 E CB -0.235 29.440 29.700 -0.041 0.000 0.621 71 E HN -0.164 8.184 8.360 -0.020 0.000 0.354 72 K N 4.406 124.805 120.400 -0.001 0.000 2.273 72 K HA -0.099 4.227 4.320 0.010 0.000 0.287 72 K C -0.777 175.833 176.600 0.017 0.000 1.089 72 K CA -0.490 55.802 56.287 0.008 0.000 0.909 72 K CB -0.450 32.053 32.500 0.006 0.000 1.123 72 K HN 0.172 8.420 8.250 -0.003 0.000 0.473 73 D N 4.636 125.055 120.400 0.030 0.000 2.721 73 D HA -0.010 4.658 4.640 0.046 0.000 0.221 73 D C -2.512 173.836 176.300 0.080 0.000 1.208 73 D CA 0.539 54.572 54.000 0.054 0.000 0.755 73 D CB 2.386 43.224 40.800 0.064 0.000 1.732 73 D HN -0.405 7.983 8.370 0.030 0.000 0.490 74 R N 2.677 123.226 120.500 0.080 0.000 2.207 74 R HA 0.081 4.474 4.340 0.088 0.000 0.334 74 R C -1.806 174.574 176.300 0.133 0.000 1.013 74 R CA -0.069 56.080 56.100 0.083 0.000 0.858 74 R CB 0.345 30.666 30.300 0.035 0.000 1.094 74 R HN 0.175 8.484 8.270 0.065 0.000 0.457 75 F N 7.671 127.608 119.950 -0.022 0.000 2.480 75 F HA 0.264 4.777 4.527 -0.024 0.000 0.329 75 F C -1.921 173.857 175.800 -0.037 0.000 1.091 75 F CA -0.635 57.348 58.000 -0.028 0.000 0.972 75 F CB 3.499 42.481 39.000 -0.030 0.000 1.150 75 F HN 0.759 9.078 8.300 0.227 0.118 0.467 76 S N 4.647 119.968 115.700 -0.632 0.000 2.571 76 S HA 0.832 5.416 4.470 -0.223 -0.247 0.284 76 S C -1.461 172.792 174.600 -0.578 0.000 1.128 76 S CA -1.314 56.634 58.200 -0.421 0.000 0.970 76 S CB 2.379 65.428 63.200 -0.251 0.000 1.039 76 S HN 0.042 7.698 8.310 -1.091 0.000 0.485 77 V N 4.089 123.799 119.914 -0.341 0.000 2.628 77 V HA 0.256 4.189 4.120 -0.312 0.000 0.306 77 V C -2.238 173.738 176.094 -0.197 0.000 1.045 77 V CA -1.570 60.552 62.300 -0.296 0.000 0.905 77 V CB 3.210 34.829 31.823 -0.340 0.000 0.997 77 V HN 0.872 8.824 8.190 -0.221 0.106 0.436 78 N N 3.680 122.301 118.700 -0.132 0.000 2.361 78 N HA 0.503 5.301 4.740 -0.079 -0.105 0.302 78 N C -1.121 174.389 175.510 0.000 0.000 1.074 78 N CA -0.531 52.478 53.050 -0.068 0.000 0.850 78 N CB 2.532 40.986 38.487 -0.055 0.000 1.228 78 N HN 0.242 8.558 8.380 -0.108 0.000 0.491 79 L N 3.651 124.877 121.223 0.006 0.000 2.356 79 L HA 0.362 4.785 4.340 0.139 0.000 0.277 79 L C -2.058 174.815 176.870 0.004 0.000 0.996 79 L CA -1.396 53.478 54.840 0.057 0.000 0.822 79 L CB 2.113 44.207 42.059 0.058 0.000 1.256 79 L HN 1.122 9.230 8.230 -0.020 0.110 0.413 80 D N 1.868 122.261 120.400 -0.012 0.000 2.391 80 D HA 0.123 4.705 4.640 -0.095 0.000 0.245 80 D C -1.594 174.605 176.300 -0.167 0.000 1.069 80 D CA -1.271 52.674 54.000 -0.090 0.000 0.831 80 D CB 2.333 43.072 40.800 -0.102 0.000 1.204 80 D HN 0.287 8.670 8.370 0.022 0.000 0.503 81 V N 4.083 123.841 119.914 -0.260 0.000 2.378 81 V HA 0.137 3.834 4.120 -0.705 0.000 0.288 81 V C -0.156 175.564 176.094 -0.625 0.000 1.016 81 V CA -1.610 60.372 62.300 -0.530 0.000 0.840 81 V CB 2.215 33.815 31.823 -0.371 0.000 0.994 81 V HN -0.160 7.911 8.190 -0.199 0.000 0.431 82 K N 7.681 127.552 120.400 -0.882 0.000 2.020 82 K HA -0.282 3.678 4.320 -0.600 0.000 0.212 82 K C -0.824 175.245 176.600 -0.885 0.000 1.050 82 K CA 2.073 57.895 56.287 -0.774 0.000 0.929 82 K CB 0.332 32.432 32.500 -0.666 0.000 0.714 82 K HN 0.355 7.885 8.250 -1.200 0.000 0.443 83 H N -3.777 114.971 119.070 -0.537 0.000 3.083 83 H HA 0.359 5.118 4.556 -0.211 -0.329 0.339 83 H C -1.773 173.377 175.328 -0.296 0.000 1.020 83 H CA -1.347 54.519 56.048 -0.303 0.000 1.360 83 H CB 1.398 31.061 29.762 -0.165 0.000 1.811 83 H HN -0.582 7.153 8.280 -0.908 0.000 0.493 84 F N 0.492 120.386 119.950 -0.095 0.000 2.817 84 F HA 0.150 4.559 4.527 -0.197 0.000 0.317 84 F C -2.509 173.232 175.800 -0.099 0.000 1.168 84 F CA -1.475 56.446 58.000 -0.131 0.000 0.911 84 F CB 4.166 43.102 39.000 -0.107 0.000 1.337 84 F HN 0.395 8.635 8.300 0.075 0.105 0.464 85 S N -0.972 114.777 115.700 0.082 0.000 2.501 85 S HA 0.733 5.393 4.470 0.035 -0.168 0.301 85 S C -0.804 173.806 174.600 0.015 0.000 1.096 85 S CA -3.325 54.889 58.200 0.023 0.000 1.063 85 S CB 0.356 63.547 63.200 -0.014 0.000 1.042 85 S HN 0.136 8.446 8.310 0.000 0.000 0.494 86 P HA -0.247 4.191 4.420 0.030 0.000 0.218 86 P C 0.600 177.905 177.300 0.008 0.000 1.146 86 P CA 2.325 65.437 63.100 0.019 0.000 0.820 86 P CB 0.187 31.896 31.700 0.015 0.000 0.778 87 E N -3.787 116.411 120.200 -0.003 0.000 2.274 87 E HA -0.184 4.166 4.350 0.000 0.000 0.194 87 E C 0.472 177.057 176.600 -0.025 0.000 0.996 87 E CA 1.678 58.073 56.400 -0.008 0.000 0.840 87 E CB -1.382 28.314 29.700 -0.006 0.000 0.772 87 E HN 0.264 8.582 8.360 -0.003 0.040 0.491 88 E N -1.739 118.427 120.200 -0.057 0.000 2.419 88 E HA 0.185 4.479 4.350 -0.095 0.000 0.190 88 E C -1.997 174.536 176.600 -0.113 0.000 1.040 88 E CA -0.790 55.534 56.400 -0.127 0.000 0.900 88 E CB -0.251 29.287 29.700 -0.270 0.000 1.054 88 E HN -0.006 8.167 8.360 -0.051 0.156 0.462 89 L N -1.804 119.407 121.223 -0.020 0.000 2.354 89 L HA 0.742 5.262 4.340 0.031 -0.162 0.269 89 L C -1.096 175.812 176.870 0.064 0.000 1.005 89 L CA -1.582 53.279 54.840 0.035 0.000 0.819 89 L CB 3.271 45.367 42.059 0.061 0.000 1.311 89 L HN -0.653 7.382 8.230 -0.009 0.189 0.423 90 K N 2.195 122.661 120.400 0.110 0.000 2.541 90 K HA 0.351 4.725 4.320 0.091 0.000 0.250 90 K C -2.513 174.171 176.600 0.140 0.000 0.950 90 K CA -1.422 54.941 56.287 0.127 0.000 0.805 90 K CB 3.417 36.021 32.500 0.173 0.000 1.166 90 K HN 0.896 9.120 8.250 0.126 0.102 0.430 91 V N 6.985 126.961 119.914 0.103 0.000 2.398 91 V HA 0.525 4.836 4.120 0.127 -0.114 0.286 91 V C -1.278 174.868 176.094 0.087 0.000 1.026 91 V CA -1.878 60.481 62.300 0.098 0.000 0.868 91 V CB 2.378 34.242 31.823 0.069 0.000 0.982 91 V HN 0.232 8.471 8.190 0.081 0.000 0.443 92 K N 8.020 128.479 120.400 0.098 0.000 2.443 92 K HA 0.481 4.840 4.320 0.064 0.000 0.252 92 K C -2.434 174.210 176.600 0.074 0.000 0.933 92 K CA -1.844 54.492 56.287 0.081 0.000 0.792 92 K CB 2.856 35.409 32.500 0.089 0.000 1.185 92 K HN 0.801 9.122 8.250 0.118 0.000 0.425 93 V N 5.296 125.243 119.914 0.054 0.000 2.407 93 V HA 0.622 4.937 4.120 0.055 -0.162 0.291 93 V C -1.753 174.365 176.094 0.040 0.000 1.018 93 V CA -1.832 60.495 62.300 0.045 0.000 0.842 93 V CB 1.790 33.632 31.823 0.031 0.000 0.996 93 V HN 0.453 8.671 8.190 0.047 0.000 0.426 94 L N 10.216 131.465 121.223 0.043 0.000 2.492 94 L HA 0.383 4.740 4.340 0.029 0.000 0.258 94 L C -0.920 175.970 176.870 0.033 0.000 1.028 94 L CA -1.171 53.690 54.840 0.036 0.000 0.900 94 L CB 0.816 42.899 42.059 0.040 0.000 1.191 94 L HN 1.006 9.159 8.230 0.051 0.108 0.459 95 G N 6.859 115.674 108.800 0.024 0.000 2.601 95 G HA2 -0.476 3.493 3.960 0.013 0.000 0.306 95 G HA3 -0.476 3.496 3.960 0.019 0.000 0.306 95 G C -0.416 174.497 174.900 0.022 0.000 1.172 95 G CA 1.853 46.964 45.100 0.019 0.000 0.966 95 G HN 0.472 8.775 8.290 0.021 0.000 0.542 96 D N 3.953 124.369 120.400 0.026 0.000 2.340 96 D HA -0.044 4.610 4.640 0.022 0.000 0.220 96 D C -0.336 175.996 176.300 0.053 0.000 1.039 96 D CA 0.338 54.356 54.000 0.031 0.000 0.866 96 D CB 0.234 41.051 40.800 0.029 0.000 0.913 96 D HN 0.020 8.406 8.370 0.027 0.000 0.523 97 V N -7.609 112.341 119.914 0.059 0.000 2.513 97 V HA 0.602 4.917 4.120 0.106 -0.132 0.299 97 V C -2.444 173.702 176.094 0.086 0.000 1.035 97 V CA -2.274 60.078 62.300 0.087 0.000 0.889 97 V CB 2.989 34.867 31.823 0.093 0.000 0.988 97 V HN -0.560 7.488 8.190 0.049 0.172 0.440 98 I N 6.177 126.813 120.570 0.111 0.000 2.418 98 I HA 0.768 5.137 4.170 0.078 -0.152 0.287 98 I C -2.390 173.816 176.117 0.149 0.000 1.008 98 I CA -2.167 59.187 61.300 0.090 0.000 1.104 98 I CB 2.976 40.978 38.000 0.003 0.000 1.264 98 I HN -0.042 8.261 8.210 0.155 0.000 0.438 99 E N 8.231 128.518 120.200 0.144 0.000 2.340 99 E HA 0.788 5.383 4.350 0.155 -0.153 0.273 99 E C -1.910 174.803 176.600 0.188 0.000 0.891 99 E CA -2.195 54.311 56.400 0.177 0.000 0.757 99 E CB 4.867 34.719 29.700 0.253 0.000 1.231 99 E HN 0.913 9.346 8.360 0.122 0.000 0.439 100 V N -3.112 116.927 119.914 0.208 0.000 2.540 100 V HA 0.745 5.129 4.120 0.213 -0.137 0.302 100 V C -2.055 174.255 176.094 0.361 0.000 1.035 100 V CA -2.196 60.240 62.300 0.227 0.000 0.873 100 V CB 2.545 34.458 31.823 0.150 0.000 0.992 100 V HN 0.545 8.835 8.190 0.166 0.000 0.428 101 H N 7.016 126.231 119.070 0.242 0.000 2.589 101 H HA 0.782 5.709 4.556 0.349 -0.162 0.335 101 H C -1.598 173.872 175.328 0.236 0.000 1.019 101 H CA -2.039 54.166 56.048 0.262 0.000 1.213 101 H CB 3.859 33.723 29.762 0.170 0.000 1.472 101 H HN 1.101 9.460 8.280 0.312 0.107 0.508 102 G N 3.990 112.672 108.800 -0.195 0.000 2.495 102 G HA2 0.626 4.708 3.960 -0.160 0.000 0.318 102 G HA3 0.626 4.836 3.960 0.417 0.000 0.318 102 G C -3.135 171.592 174.900 -0.288 0.000 1.257 102 G CA -0.847 44.206 45.100 -0.078 0.000 0.962 102 G HN 1.097 9.266 8.290 -0.018 0.111 0.483 103 K N 4.738 124.877 120.400 -0.434 0.000 2.535 103 K HA 0.640 5.048 4.320 -0.106 -0.151 0.250 103 K C -1.963 174.411 176.600 -0.377 0.000 0.948 103 K CA -0.764 55.353 56.287 -0.283 0.000 0.796 103 K CB 3.655 36.099 32.500 -0.092 0.000 1.216 103 K HN 0.300 8.290 8.250 -0.434 0.000 0.432 104 H N 6.777 125.587 119.070 -0.432 0.000 2.806 104 H HA 0.292 4.650 4.556 -0.329 0.000 0.367 104 H C -2.216 173.062 175.328 -0.084 0.000 1.136 104 H CA -0.721 55.117 56.048 -0.351 0.000 1.178 104 H CB 4.547 33.977 29.762 -0.552 0.000 1.718 104 H HN 1.112 9.353 8.280 -0.065 0.000 0.540 105 E N 6.249 126.127 120.200 -0.536 0.000 2.223 105 E HA -0.119 4.216 4.350 -0.169 -0.086 0.282 105 E C -0.718 175.572 176.600 -0.516 0.000 1.046 105 E CA -0.463 55.715 56.400 -0.370 0.000 0.857 105 E CB -0.076 29.460 29.700 -0.272 0.000 1.055 105 E HN 0.493 8.494 8.360 -0.598 0.000 0.409 106 E N 6.833 126.940 120.200 -0.155 0.000 2.024 106 E HA -0.003 4.392 4.350 0.074 0.000 0.190 106 E C 0.424 177.033 176.600 0.015 0.000 0.974 106 E CA 1.862 58.264 56.400 0.004 0.000 0.810 106 E CB 0.921 30.683 29.700 0.103 0.000 0.775 106 E HN 0.570 8.780 8.360 -0.057 0.115 0.453 107 R N -1.061 119.459 120.500 0.033 0.000 2.533 107 R HA 0.297 4.661 4.340 0.039 0.000 0.288 107 R C -2.072 174.269 176.300 0.068 0.000 1.039 107 R CA -0.811 55.316 56.100 0.044 0.000 0.909 107 R CB 2.878 33.202 30.300 0.040 0.000 1.195 107 R HN -0.523 7.771 8.270 0.040 0.000 0.438 108 Q N 3.340 123.190 119.800 0.083 0.000 2.271 108 Q HA 0.216 4.686 4.340 0.216 0.000 0.258 108 Q C -1.112 174.873 176.000 -0.025 0.000 0.936 108 Q CA -0.446 55.443 55.803 0.143 0.000 0.909 108 Q CB 2.206 31.112 28.738 0.280 0.000 1.253 108 Q HN 0.319 8.626 8.270 0.061 0.000 0.440 109 D N 2.995 123.277 120.400 -0.196 0.000 2.592 109 D HA 0.190 4.752 4.640 -0.131 0.000 0.263 109 D C 0.220 176.315 176.300 -0.341 0.000 1.132 109 D CA -1.144 52.735 54.000 -0.201 0.000 0.996 109 D CB 1.856 42.577 40.800 -0.133 0.000 1.442 109 D HN 0.492 8.540 8.370 -0.365 0.103 0.486 110 E N -0.639 119.421 120.200 -0.233 0.000 2.984 110 E HA -0.417 3.808 4.350 -0.208 0.000 0.204 110 E C -0.339 175.990 176.600 -0.453 0.000 0.887 110 E CA 2.743 59.003 56.400 -0.233 0.000 1.571 110 E CB -0.168 29.479 29.700 -0.088 0.000 1.568 110 E HN 0.691 8.956 8.360 -0.159 0.000 0.437 111 H N -2.870 116.014 119.070 -0.309 0.000 3.038 111 H HA 0.204 4.509 4.556 -0.420 0.000 0.238 111 H C -1.291 173.744 175.328 -0.487 0.000 1.246 111 H CA -0.500 55.337 56.048 -0.351 0.000 0.966 111 H CB 1.007 30.688 29.762 -0.136 0.000 2.394 111 H HN 0.229 8.404 8.280 -0.174 0.000 0.633 112 G N 0.063 108.497 108.800 -0.609 0.000 2.643 112 G HA2 0.362 4.158 3.960 -0.273 0.000 0.305 112 G HA3 0.362 4.178 3.960 -0.240 0.000 0.305 112 G C -2.977 171.540 174.900 -0.638 0.000 1.387 112 G CA -0.148 44.683 45.100 -0.448 0.000 0.982 112 G HN -0.192 7.497 8.290 -0.690 0.187 0.501 113 F N 2.158 122.111 119.950 0.006 0.000 2.546 113 F HA 0.560 5.183 4.527 -0.018 -0.107 0.320 113 F C -0.325 175.470 175.800 -0.008 0.000 1.076 113 F CA -1.540 56.453 58.000 -0.011 0.000 0.928 113 F CB 3.813 42.802 39.000 -0.018 0.000 1.189 113 F HN 0.123 8.433 8.300 0.018 0.000 0.465 114 I N 2.868 123.535 120.570 0.162 0.000 2.465 114 I HA 0.267 4.490 4.170 0.089 0.000 0.291 114 I C -1.440 174.724 176.117 0.077 0.000 1.014 114 I CA -0.939 60.417 61.300 0.094 0.000 1.093 114 I CB 2.756 40.792 38.000 0.061 0.000 1.267 114 I HN 0.722 9.035 8.210 0.173 0.000 0.431 115 S N 5.858 121.600 115.700 0.070 0.000 2.599 115 S HA 0.701 5.386 4.470 0.027 -0.199 0.294 115 S C -1.337 173.319 174.600 0.094 0.000 1.094 115 S CA -1.555 56.679 58.200 0.057 0.000 0.931 115 S CB 3.108 66.333 63.200 0.041 0.000 1.093 115 S HN 0.256 8.610 8.310 0.072 0.000 0.488 116 R N 0.949 121.539 120.500 0.151 0.000 2.744 116 R HA 0.451 4.856 4.340 0.108 0.000 0.279 116 R C -2.344 174.129 176.300 0.289 0.000 0.977 116 R CA -0.846 55.373 56.100 0.197 0.000 0.906 116 R CB 3.425 33.889 30.300 0.273 0.000 1.197 116 R HN 0.849 9.211 8.270 0.153 0.000 0.463 117 E N 2.313 122.634 120.200 0.202 0.000 2.343 117 E HA 0.576 5.290 4.350 0.393 -0.128 0.270 117 E C -1.208 175.479 176.600 0.145 0.000 0.895 117 E CA -1.166 55.390 56.400 0.260 0.000 0.767 117 E CB 3.628 33.441 29.700 0.188 0.000 1.248 117 E HN 0.091 8.487 8.360 0.061 0.000 0.440 118 F N 1.269 121.397 119.950 0.296 0.000 2.518 118 F HA 0.290 4.881 4.527 0.106 0.000 0.323 118 F C -1.723 174.210 175.800 0.221 0.000 1.129 118 F CA -0.782 57.309 58.000 0.151 0.000 0.920 118 F CB 3.804 42.772 39.000 -0.054 0.000 1.160 118 F HN 0.811 9.345 8.300 0.589 0.119 0.440 119 H N 6.732 125.958 119.070 0.261 0.000 2.744 119 H HA 0.849 5.811 4.556 0.271 -0.244 0.339 119 H C -1.845 173.590 175.328 0.179 0.000 1.004 119 H CA -1.604 54.588 56.048 0.240 0.000 1.257 119 H CB 2.920 32.825 29.762 0.239 0.000 1.552 119 H HN 0.356 8.821 8.280 0.310 0.000 0.522 120 R N 7.616 128.044 120.500 -0.121 0.000 2.514 120 R HA 0.348 4.561 4.340 -0.212 0.000 0.301 120 R C -1.973 174.125 176.300 -0.337 0.000 0.962 120 R CA -1.481 54.508 56.100 -0.185 0.000 0.882 120 R CB 2.692 33.000 30.300 0.013 0.000 1.143 120 R HN 0.520 8.825 8.270 0.058 0.000 0.452 121 K N 3.799 124.002 120.400 -0.328 0.000 2.426 121 K HA 0.180 4.441 4.320 -0.098 0.000 0.254 121 K C -2.087 174.457 176.600 -0.093 0.000 0.936 121 K CA -0.493 55.673 56.287 -0.203 0.000 0.801 121 K CB 1.776 34.134 32.500 -0.237 0.000 1.139 121 K HN 0.185 8.259 8.250 -0.292 0.000 0.424 122 Y N 1.859 122.145 120.300 -0.025 0.000 2.499 122 Y HA 0.089 4.639 4.550 0.000 0.000 0.347 122 Y C -1.282 174.630 175.900 0.020 0.000 0.987 122 Y CA -0.669 57.433 58.100 0.004 0.000 1.044 122 Y CB 4.561 43.033 38.460 0.019 0.000 1.245 122 Y HN 0.206 8.620 8.280 0.223 0.000 0.461 123 R N 5.210 125.834 120.500 0.206 0.000 2.407 123 R HA 0.505 5.090 4.340 0.135 -0.163 0.298 123 R C -1.512 174.875 176.300 0.144 0.000 1.166 123 R CA -0.872 55.312 56.100 0.140 0.000 1.006 123 R CB 1.157 31.506 30.300 0.080 0.000 1.145 123 R HN 0.333 8.707 8.270 0.174 0.000 0.538 124 I N 1.441 122.090 120.570 0.132 0.000 2.503 124 I HA 0.550 4.769 4.170 0.082 0.000 0.282 124 I C -2.803 173.334 176.117 0.033 0.000 1.059 124 I CA -3.279 58.076 61.300 0.091 0.000 1.081 124 I CB 2.477 40.548 38.000 0.118 0.000 1.210 124 I HN 0.219 8.503 8.210 0.123 0.000 0.450 125 P HA 0.269 4.687 4.420 -0.003 0.000 0.218 125 P C -0.223 177.054 177.300 -0.039 0.000 1.151 125 P CA 1.046 64.142 63.100 -0.007 0.000 0.850 125 P CB 0.393 32.093 31.700 -0.000 0.000 0.801 126 A N -2.602 120.188 122.820 -0.050 0.000 2.121 126 A HA -0.138 4.134 4.320 -0.080 0.000 0.218 126 A C 1.064 178.544 177.584 -0.173 0.000 1.154 126 A CA 2.071 54.055 52.037 -0.088 0.000 0.679 126 A CB -0.229 18.729 19.000 -0.071 0.000 0.795 126 A HN -0.055 8.077 8.150 -0.029 0.000 0.458 127 D N -6.100 114.191 120.400 -0.181 0.000 2.423 127 D HA 0.067 4.346 4.640 -0.602 0.000 0.208 127 D C -1.667 174.504 176.300 -0.216 0.000 1.068 127 D CA 1.070 54.852 54.000 -0.363 0.000 0.860 127 D CB 1.751 42.382 40.800 -0.280 0.000 0.992 127 D HN 0.013 8.277 8.370 -0.099 0.047 0.504 128 V N -1.075 118.784 119.914 -0.092 0.000 2.483 128 V HA 0.151 4.256 4.120 -0.026 0.000 0.297 128 V C -2.373 173.703 176.094 -0.029 0.000 1.027 128 V CA -1.307 60.971 62.300 -0.036 0.000 0.855 128 V CB 2.325 34.144 31.823 -0.007 0.000 0.995 128 V HN -0.923 7.101 8.190 -0.078 0.119 0.424 129 D N 6.998 127.384 120.400 -0.023 0.000 2.492 129 D HA 0.445 5.078 4.640 -0.012 0.000 0.248 129 D C -1.163 175.136 176.300 -0.002 0.000 1.101 129 D CA -4.121 49.871 54.000 -0.014 0.000 0.840 129 D CB 3.460 44.247 40.800 -0.021 0.000 1.209 129 D HN 0.325 8.683 8.370 -0.021 0.000 0.524 130 P HA -0.124 4.302 4.420 0.011 0.000 0.225 130 P C -0.105 177.199 177.300 0.008 0.000 1.148 130 P CA 1.577 64.682 63.100 0.009 0.000 0.779 130 P CB 0.414 32.121 31.700 0.012 0.000 0.780 131 L N -4.172 117.053 121.223 0.004 0.000 2.270 131 L HA 0.027 4.370 4.340 0.005 0.000 0.210 131 L C 1.243 178.116 176.870 0.005 0.000 1.104 131 L CA 1.859 56.701 54.840 0.004 0.000 0.804 131 L CB 0.498 42.558 42.059 0.001 0.000 0.937 131 L HN -0.071 8.412 8.230 0.001 -0.252 0.450 132 T N -1.386 113.171 114.554 0.005 0.000 2.955 132 T HA 0.109 4.463 4.350 0.008 0.000 0.251 132 T C -0.617 174.092 174.700 0.016 0.000 1.002 132 T CA 0.327 62.432 62.100 0.008 0.000 0.970 132 T CB 1.565 70.436 68.868 0.004 0.000 1.091 132 T HN -0.438 7.667 8.240 0.003 0.137 0.495 133 I N 4.096 124.676 120.570 0.017 0.000 2.371 133 I HA 0.306 4.661 4.170 0.033 -0.165 0.290 133 I C -0.571 175.556 176.117 0.016 0.000 1.028 133 I CA -1.530 59.785 61.300 0.024 0.000 1.345 133 I CB -0.872 37.145 38.000 0.029 0.000 1.407 133 I HN 0.095 8.312 8.210 0.011 0.000 0.501 134 T N 6.373 120.936 114.554 0.014 0.000 2.926 134 T HA 0.376 4.733 4.350 0.011 0.000 0.289 134 T C -1.473 173.230 174.700 0.004 0.000 1.054 134 T CA -2.133 59.973 62.100 0.010 0.000 1.015 134 T CB 2.471 71.344 68.868 0.008 0.000 1.167 134 T HN 1.112 9.244 8.240 0.018 0.118 0.526 135 S N 2.455 118.158 115.700 0.005 0.000 2.532 135 S HA 0.805 5.487 4.470 -0.006 -0.215 0.299 135 S C -0.761 173.839 174.600 0.001 0.000 1.105 135 S CA -0.802 57.399 58.200 0.002 0.000 1.018 135 S CB 2.725 65.932 63.200 0.011 0.000 1.021 135 S HN 0.228 8.542 8.310 0.008 0.000 0.483 136 S N 3.932 119.629 115.700 -0.005 0.000 2.532 136 S HA 0.526 4.995 4.470 -0.001 0.000 0.301 136 S C -1.894 172.703 174.600 -0.005 0.000 1.083 136 S CA -0.965 57.231 58.200 -0.005 0.000 1.025 136 S CB 2.369 65.562 63.200 -0.011 0.000 1.056 136 S HN 1.072 9.264 8.310 -0.011 0.112 0.494 137 L N -2.281 118.940 121.223 -0.002 0.000 2.422 137 L HA 1.028 5.527 4.340 -0.006 -0.163 0.264 137 L C -1.305 175.562 176.870 -0.004 0.000 0.984 137 L CA -2.207 52.632 54.840 -0.001 0.000 0.819 137 L CB 3.321 45.386 42.059 0.009 0.000 1.330 137 L HN 0.191 8.420 8.230 -0.002 0.000 0.410 138 S N 1.441 117.136 115.700 -0.008 0.000 2.690 138 S HA 0.350 4.816 4.470 -0.006 0.000 0.291 138 S C 0.614 175.213 174.600 -0.001 0.000 1.138 138 S CA -1.649 56.547 58.200 -0.008 0.000 1.013 138 S CB 1.635 64.826 63.200 -0.016 0.000 1.053 138 S HN 0.789 8.980 8.310 -0.011 0.112 0.539 139 S N 2.869 118.570 115.700 0.002 0.000 2.474 139 S HA -0.158 4.319 4.470 0.011 0.000 0.235 139 S C 0.557 175.168 174.600 0.018 0.000 0.997 139 S CA 2.288 60.494 58.200 0.009 0.000 0.949 139 S CB -0.110 63.094 63.200 0.007 0.000 0.766 139 S HN 0.574 8.884 8.310 0.000 0.000 0.517 140 D N -1.267 119.141 120.400 0.014 0.000 2.348 140 D HA 0.023 4.698 4.640 0.058 0.000 0.211 140 D C 0.385 176.680 176.300 -0.009 0.000 0.998 140 D CA 0.035 54.052 54.000 0.029 0.000 0.873 140 D CB 0.791 41.613 40.800 0.037 0.000 0.925 140 D HN -0.681 7.643 8.370 0.003 0.048 0.524 141 G N -2.264 106.527 108.800 -0.016 0.000 2.192 141 G HA2 -0.303 3.669 3.960 0.020 0.000 0.193 141 G HA3 -0.303 3.702 3.960 -0.072 -0.088 0.193 141 G C -1.386 173.476 174.900 -0.064 0.000 0.999 141 G CA -0.060 45.022 45.100 -0.031 0.000 0.659 141 G HN -0.415 7.709 8.290 -0.004 0.163 0.503 142 V N 1.702 121.579 119.914 -0.062 0.000 2.470 142 V HA 0.040 4.232 4.120 -0.077 -0.119 0.276 142 V C -1.538 174.537 176.094 -0.032 0.000 1.040 142 V CA 0.500 62.764 62.300 -0.060 0.000 1.008 142 V CB -0.645 31.143 31.823 -0.060 0.000 0.990 142 V HN -0.597 7.508 8.190 -0.052 0.055 0.477 143 L N 9.194 130.402 121.223 -0.025 0.000 2.341 143 L HA 0.881 5.372 4.340 -0.009 -0.156 0.278 143 L C -1.924 174.931 176.870 -0.024 0.000 1.005 143 L CA -1.853 52.981 54.840 -0.011 0.000 0.818 143 L CB 3.856 45.921 42.059 0.011 0.000 1.259 143 L HN 1.128 9.340 8.230 -0.030 0.000 0.418 144 T N 8.391 122.928 114.554 -0.029 0.000 2.812 144 T HA 0.507 4.943 4.350 -0.060 -0.122 0.282 144 T C -0.957 173.716 174.700 -0.045 0.000 0.990 144 T CA -0.483 61.589 62.100 -0.048 0.000 0.960 144 T CB 1.660 70.497 68.868 -0.051 0.000 0.948 144 T HN 1.130 9.244 8.240 -0.021 0.114 0.438 145 V N 3.128 123.004 119.914 -0.064 0.000 2.370 145 V HA 0.937 5.276 4.120 -0.026 -0.235 0.279 145 V C -1.847 174.223 176.094 -0.040 0.000 1.029 145 V CA -2.493 59.779 62.300 -0.046 0.000 0.870 145 V CB 0.670 32.461 31.823 -0.053 0.000 0.984 145 V HN 1.123 9.259 8.190 -0.091 0.000 0.451 146 N N 3.831 122.524 118.700 -0.012 0.000 2.284 146 N HA 0.996 5.991 4.740 0.004 -0.253 0.289 146 N C -0.992 174.538 175.510 0.033 0.000 1.179 146 N CA -1.866 51.185 53.050 0.003 0.000 0.774 146 N CB 4.484 42.959 38.487 -0.020 0.000 1.548 146 N HN 0.836 9.101 8.380 -0.006 0.111 0.473 147 G N -2.577 106.259 108.800 0.059 0.000 2.361 147 G HA2 -0.003 3.980 3.960 0.038 0.000 0.305 147 G HA3 -0.003 4.215 3.960 0.044 -0.232 0.305 147 G C -3.485 171.465 174.900 0.084 0.000 1.367 147 G CA 0.271 45.404 45.100 0.055 0.000 0.951 147 G HN 0.146 8.483 8.290 0.078 0.000 0.615 148 P HA 0.532 5.369 4.420 0.056 -0.383 0.265 148 P C -0.028 177.285 177.300 0.023 0.000 1.187 148 P CA -0.117 63.008 63.100 0.043 0.000 0.766 148 P CB 0.485 32.196 31.700 0.017 0.000 0.820 149 R N 1.955 122.446 120.500 -0.016 0.000 2.553 149 R HA 0.184 4.433 4.340 -0.153 0.000 0.263 149 R C -1.002 175.219 176.300 -0.132 0.000 1.066 149 R CA -1.028 54.982 56.100 -0.151 0.000 1.135 149 R CB 1.837 31.923 30.300 -0.357 0.000 1.148 149 R HN -0.309 7.963 8.270 0.004 0.000 0.558 150 K N 0.000 120.298 120.400 -0.171 0.000 2.780 150 K HA 0.000 4.270 4.320 -0.083 0.000 0.191 150 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 150 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 150 K HN 0.000 8.104 8.250 -0.243 0.000 0.543