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 1gua_1_B DATA FIRST_RESID 56 DATA SEQUENCE NTIRVFLPNK QRTVVNVRNG MSLHDCLMKA LKVRGLQPEC CAVFRLLHEH DATA SEQUENCE KGKKARLDWN TDAASLIGEE LQVDFL 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 56 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 56 N C 0.000 175.509 175.510 -0.002 0.000 0.000 56 N CA 0.000 53.050 53.050 0.000 0.000 0.000 56 N CB 0.000 38.487 38.487 0.001 0.000 0.000 57 T N -2.063 112.490 114.554 -0.003 0.000 2.887 57 T HA 0.822 5.173 4.350 0.000 0.000 0.292 57 T C -0.394 174.302 174.700 -0.007 0.000 1.087 57 T CA -0.651 61.444 62.100 -0.008 0.000 1.009 57 T CB 1.970 70.830 68.868 -0.013 0.000 1.203 57 T HN 0.028 8.268 8.240 -0.000 0.000 0.518 58 I N 0.625 121.187 120.570 -0.013 0.000 2.569 58 I HA 0.472 4.642 4.170 0.000 0.000 0.290 58 I C -0.189 175.904 176.117 -0.039 0.000 1.088 58 I CA -0.966 60.326 61.300 -0.013 0.000 1.047 58 I CB 2.471 40.468 38.000 -0.007 0.000 1.237 58 I HN 0.629 8.839 8.210 -0.000 0.000 0.421 59 R N 5.462 125.932 120.500 -0.051 0.000 2.297 59 R HA 0.696 5.037 4.340 0.000 0.000 0.308 59 R C -1.571 174.631 176.300 -0.163 0.000 1.029 59 R CA -0.330 55.684 56.100 -0.142 0.000 0.929 59 R CB 1.236 31.430 30.300 -0.177 0.000 1.046 59 R HN 0.470 8.740 8.270 -0.000 0.000 0.461 60 V N 5.726 125.497 119.914 -0.238 0.000 2.531 60 V HA 0.393 4.513 4.120 0.000 0.000 0.301 60 V C -0.764 175.173 176.094 -0.260 0.000 1.034 60 V CA -0.753 61.459 62.300 -0.146 0.000 0.865 60 V CB 1.381 33.178 31.823 -0.044 0.000 0.995 60 V HN 0.611 8.801 8.190 -0.000 0.000 0.424 61 F N 4.834 124.797 119.950 0.022 0.000 2.404 61 F HA 0.644 5.171 4.527 0.000 0.000 0.345 61 F C 0.272 176.079 175.800 0.012 0.000 1.110 61 F CA -0.246 57.764 58.000 0.017 0.000 1.130 61 F CB 1.024 40.035 39.000 0.018 0.000 1.129 61 F HN 0.229 8.530 8.300 -0.000 0.000 0.500 62 L N 4.391 125.698 121.223 0.139 0.000 2.286 62 L HA 0.592 4.932 4.340 0.000 0.000 0.265 62 L C -2.158 174.739 176.870 0.045 0.000 1.012 62 L CA -2.293 52.583 54.840 0.059 0.000 0.818 62 L CB 1.673 43.743 42.059 0.018 0.000 1.337 62 L HN 0.345 8.575 8.230 -0.000 0.000 0.438 63 P HA 0.006 4.426 4.420 -0.000 0.000 0.272 63 P C -0.328 177.020 177.300 0.080 0.000 1.240 63 P CA 0.013 63.111 63.100 -0.005 0.000 0.791 63 P CB 0.364 31.944 31.700 -0.200 0.000 0.978 64 N N 0.502 119.277 118.700 0.125 0.000 2.754 64 N HA -0.197 4.543 4.740 0.000 0.000 0.248 64 N C -0.676 174.884 175.510 0.083 0.000 1.093 64 N CA 1.172 54.288 53.050 0.111 0.000 0.699 64 N CB -1.765 36.793 38.487 0.118 0.000 1.016 64 N HN 0.567 8.947 8.380 -0.000 0.000 0.552 65 K N -1.604 118.847 120.400 0.085 0.000 3.077 65 K HA -0.284 4.037 4.320 0.000 0.000 0.264 65 K C -0.353 176.301 176.600 0.089 0.000 1.008 65 K CA 1.174 57.514 56.287 0.088 0.000 0.740 65 K CB -1.346 31.196 32.500 0.070 0.000 1.273 65 K HN 0.651 8.901 8.250 -0.000 0.000 0.477 66 Q N 0.337 120.189 119.800 0.086 0.000 2.241 66 Q HA 0.595 4.935 4.340 0.000 0.000 0.262 66 Q C -0.131 175.897 176.000 0.047 0.000 1.014 66 Q CA -1.098 54.740 55.803 0.057 0.000 0.885 66 Q CB 1.994 30.754 28.738 0.038 0.000 1.311 66 Q HN 0.417 8.687 8.270 -0.000 0.000 0.461 67 R N -0.968 119.523 120.500 -0.015 0.000 2.710 67 R HA 0.757 5.098 4.340 0.000 0.000 0.270 67 R C -1.503 174.725 176.300 -0.119 0.000 1.021 67 R CA -0.679 55.349 56.100 -0.121 0.000 0.889 67 R CB 2.086 32.252 30.300 -0.223 0.000 1.243 67 R HN 0.553 8.823 8.270 -0.000 0.000 0.464 68 T N 0.560 115.017 114.554 -0.162 0.000 2.889 68 T HA 0.484 4.834 4.350 0.000 0.000 0.315 68 T C -1.760 172.860 174.700 -0.132 0.000 1.291 68 T CA -0.554 61.479 62.100 -0.112 0.000 1.028 68 T CB 1.926 70.755 68.868 -0.066 0.000 1.235 68 T HN 0.361 8.601 8.240 -0.000 0.000 0.491 69 V N 4.521 124.379 119.914 -0.093 0.000 2.407 69 V HA 0.620 4.740 4.120 0.000 0.000 0.291 69 V C 0.193 176.258 176.094 -0.049 0.000 1.018 69 V CA -0.641 61.612 62.300 -0.079 0.000 0.842 69 V CB 1.307 33.088 31.823 -0.071 0.000 0.996 69 V HN 0.831 9.021 8.190 -0.000 0.000 0.426 70 V N 2.432 122.324 119.914 -0.037 0.000 2.850 70 V HA 0.644 4.765 4.120 0.000 0.000 0.315 70 V C -0.124 175.962 176.094 -0.013 0.000 1.064 70 V CA -0.911 61.376 62.300 -0.021 0.000 0.979 70 V CB 1.736 33.553 31.823 -0.011 0.000 1.039 70 V HN 0.794 8.984 8.190 -0.000 0.000 0.452 71 N N 0.980 119.675 118.700 -0.008 0.000 2.498 71 N HA 0.635 5.375 4.740 0.000 0.000 0.287 71 N C -1.048 174.463 175.510 0.002 0.000 1.097 71 N CA -0.532 52.515 53.050 -0.004 0.000 0.973 71 N CB 1.866 40.351 38.487 -0.003 0.000 1.153 71 N HN 0.661 9.041 8.380 -0.000 0.000 0.472 72 V N 2.287 122.204 119.914 0.004 0.000 2.409 72 V HA 0.387 4.507 4.120 0.000 0.000 0.291 72 V C -0.019 176.079 176.094 0.008 0.000 1.020 72 V CA -0.645 61.660 62.300 0.009 0.000 0.848 72 V CB 1.089 32.917 31.823 0.009 0.000 0.990 72 V HN 0.615 8.805 8.190 -0.000 0.000 0.430 73 R N 3.074 123.580 120.500 0.011 0.000 2.407 73 R HA 0.398 4.738 4.340 0.000 0.000 0.303 73 R C -0.213 176.094 176.300 0.011 0.000 0.981 73 R CA -0.868 55.238 56.100 0.009 0.000 0.905 73 R CB 0.835 31.141 30.300 0.010 0.000 1.099 73 R HN 0.597 8.867 8.270 -0.000 0.000 0.459 74 N N 0.945 119.651 118.700 0.009 0.000 2.357 74 N HA 0.007 4.748 4.740 0.000 0.000 0.257 74 N C 1.106 176.623 175.510 0.011 0.000 1.250 74 N CA 1.760 54.815 53.050 0.009 0.000 0.862 74 N CB 0.847 39.338 38.487 0.007 0.000 1.066 74 N HN 0.860 9.240 8.380 -0.000 0.000 0.468 75 G N 1.521 110.329 108.800 0.013 0.000 2.284 75 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 75 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 75 G C 0.264 175.177 174.900 0.022 0.000 1.009 75 G CA -0.212 44.897 45.100 0.015 0.000 0.625 75 G HN 0.515 8.805 8.290 -0.000 0.000 0.501 76 M N 2.408 122.023 119.600 0.026 0.000 2.245 76 M HA 0.428 4.908 4.480 0.000 0.000 0.344 76 M C 1.295 177.625 176.300 0.050 0.000 1.170 76 M CA 0.594 55.917 55.300 0.040 0.000 1.135 76 M CB 0.987 33.611 32.600 0.040 0.000 1.574 76 M HN 0.580 8.870 8.290 -0.000 0.000 0.452 77 S N 2.252 117.996 115.700 0.073 0.000 2.693 77 S HA 0.258 4.728 4.470 0.000 0.000 0.276 77 S C 0.687 175.365 174.600 0.131 0.000 1.192 77 S CA -0.933 57.322 58.200 0.092 0.000 0.994 77 S CB 1.041 64.303 63.200 0.103 0.000 1.012 77 S HN 0.731 9.041 8.310 -0.000 0.000 0.550 78 L N 1.116 122.426 121.223 0.145 0.000 2.081 78 L HA -0.139 4.202 4.340 0.000 0.000 0.212 78 L C 2.544 179.605 176.870 0.319 0.000 1.080 78 L CA 2.123 57.066 54.840 0.171 0.000 0.754 78 L CB -1.323 40.790 42.059 0.091 0.000 0.893 78 L HN 1.014 9.244 8.230 -0.000 0.000 0.433 79 H N -0.599 118.647 119.070 0.293 0.000 2.387 79 H HA -0.134 4.422 4.556 0.000 0.000 0.299 79 H C 1.544 176.918 175.328 0.077 0.000 1.090 79 H CA 1.826 58.003 56.048 0.215 0.000 1.332 79 H CB 0.182 30.020 29.762 0.126 0.000 1.386 79 H HN 0.437 8.717 8.280 -0.000 0.000 0.516 80 D N -0.025 120.514 120.400 0.232 0.000 2.149 80 D HA -0.124 4.516 4.640 0.000 0.000 0.201 80 D C 2.420 178.757 176.300 0.061 0.000 0.972 80 D CA 1.296 55.377 54.000 0.134 0.000 0.835 80 D CB -0.521 40.342 40.800 0.106 0.000 0.966 80 D HN 0.529 8.899 8.370 -0.000 0.000 0.476 81 C N -0.254 119.087 119.300 0.068 0.000 2.481 81 C HA 0.208 4.669 4.460 0.000 0.000 0.275 81 C C 2.302 177.307 174.990 0.025 0.000 1.419 81 C CA -0.260 58.782 59.018 0.040 0.000 1.773 81 C CB -1.228 26.537 27.740 0.040 0.000 1.862 81 C HN 0.169 8.399 8.230 -0.000 0.000 0.530 82 L N -0.064 121.176 121.223 0.029 0.000 2.664 82 L HA 0.220 4.561 4.340 0.000 0.000 0.233 82 L C 2.575 179.400 176.870 -0.074 0.000 1.113 82 L CA 0.169 55.017 54.840 0.013 0.000 0.896 82 L CB -0.397 41.736 42.059 0.123 0.000 1.163 82 L HN 0.369 8.599 8.230 -0.000 0.000 0.497 83 M N 0.528 120.052 119.600 -0.127 0.000 2.110 83 M HA -0.346 4.134 4.480 0.000 0.000 0.257 83 M C 2.332 178.566 176.300 -0.110 0.000 1.071 83 M CA 2.123 57.314 55.300 -0.182 0.000 1.096 83 M CB -0.098 32.425 32.600 -0.128 0.000 1.300 83 M HN 0.104 8.394 8.290 -0.000 0.000 0.411 84 K N -0.354 120.009 120.400 -0.062 0.000 2.057 84 K HA -0.154 4.167 4.320 0.000 0.000 0.207 84 K C 1.783 178.359 176.600 -0.041 0.000 1.049 84 K CA 1.493 57.754 56.287 -0.043 0.000 0.931 84 K CB -0.213 32.271 32.500 -0.027 0.000 0.714 84 K HN 0.478 8.728 8.250 -0.000 0.000 0.440 85 A N 1.295 124.092 122.820 -0.038 0.000 1.933 85 A HA -0.109 4.211 4.320 0.000 0.000 0.218 85 A C 2.088 179.651 177.584 -0.035 0.000 1.175 85 A CA 1.183 53.201 52.037 -0.031 0.000 0.628 85 A CB -0.461 18.524 19.000 -0.025 0.000 0.814 85 A HN 0.308 8.458 8.150 -0.000 0.000 0.444 86 L N -0.824 120.365 121.223 -0.057 0.000 2.072 86 L HA -0.134 4.206 4.340 0.000 0.000 0.205 86 L C 2.612 179.449 176.870 -0.056 0.000 1.079 86 L CA 1.731 56.531 54.840 -0.067 0.000 0.752 86 L CB -0.482 41.499 42.059 -0.130 0.000 0.906 86 L HN 0.480 8.710 8.230 -0.000 0.000 0.436 87 K N 0.866 121.228 120.400 -0.064 0.000 2.063 87 K HA -0.162 4.158 4.320 0.000 0.000 0.208 87 K C 1.858 178.444 176.600 -0.024 0.000 1.048 87 K CA 1.919 58.179 56.287 -0.045 0.000 0.928 87 K CB -0.044 32.428 32.500 -0.047 0.000 0.713 87 K HN 0.303 8.553 8.250 -0.000 0.000 0.442 88 V N -1.504 118.397 119.914 -0.021 0.000 3.305 88 V HA 0.003 4.123 4.120 0.000 0.000 0.269 88 V C 1.396 177.488 176.094 -0.003 0.000 1.157 88 V CA 1.018 63.312 62.300 -0.011 0.000 1.157 88 V CB -0.627 31.189 31.823 -0.011 0.000 0.772 88 V HN 0.224 8.414 8.190 -0.000 0.000 0.498 89 R N 0.424 120.923 120.500 -0.001 0.000 2.437 89 R HA 0.412 4.752 4.340 0.000 0.000 0.257 89 R C 1.528 177.844 176.300 0.028 0.000 0.927 89 R CA 0.456 56.564 56.100 0.014 0.000 1.078 89 R CB 0.748 31.056 30.300 0.015 0.000 1.161 89 R HN 0.636 8.906 8.270 -0.000 0.000 0.529 90 G N 1.804 110.614 108.800 0.017 0.000 2.176 90 G HA2 -0.274 3.687 3.960 0.000 0.000 0.252 90 G HA3 -0.274 3.687 3.960 0.000 0.000 0.252 90 G C -0.064 174.865 174.900 0.048 0.000 1.024 90 G CA 0.069 45.185 45.100 0.027 0.000 0.755 90 G HN 0.148 8.438 8.290 -0.000 0.000 0.507 91 L N -0.492 120.749 121.223 0.031 0.000 2.325 91 L HA 0.597 4.938 4.340 0.000 0.000 0.279 91 L C 0.467 177.328 176.870 -0.016 0.000 1.054 91 L CA -0.740 54.127 54.840 0.046 0.000 0.804 91 L CB 1.544 43.604 42.059 0.001 0.000 1.200 91 L HN 0.188 8.418 8.230 -0.000 0.000 0.436 92 Q N 3.876 123.678 119.800 0.003 0.000 2.333 92 Q HA 0.273 4.613 4.340 0.000 0.000 0.268 92 Q C -1.718 174.198 176.000 -0.139 0.000 1.007 92 Q CA -1.805 53.956 55.803 -0.069 0.000 0.810 92 Q CB 2.184 30.911 28.738 -0.018 0.000 1.264 92 Q HN 0.339 8.609 8.270 -0.000 0.000 0.452 93 P HA -0.289 4.131 4.420 -0.000 0.000 0.217 93 P C 0.778 177.850 177.300 -0.380 0.000 1.148 93 P CA 1.471 64.176 63.100 -0.658 0.000 0.828 93 P CB 0.283 31.216 31.700 -1.279 0.000 0.783 94 E N -0.276 119.801 120.200 -0.205 0.000 2.333 94 E HA -0.140 4.210 4.350 0.000 0.000 0.198 94 E C 1.192 177.818 176.600 0.044 0.000 1.007 94 E CA 1.047 57.412 56.400 -0.058 0.000 0.845 94 E CB -1.264 28.415 29.700 -0.035 0.000 0.766 94 E HN 0.289 8.649 8.360 -0.000 0.000 0.507 95 C N 0.815 120.160 119.300 0.074 0.000 2.906 95 C HA 0.381 4.841 4.460 0.000 0.000 0.274 95 C C 0.687 175.830 174.990 0.255 0.000 1.257 95 C CA -0.748 58.372 59.018 0.169 0.000 1.695 95 C CB -0.901 26.963 27.740 0.207 0.000 1.958 95 C HN 0.372 8.602 8.230 -0.000 0.000 0.619 96 C N 1.019 120.450 119.300 0.217 0.000 2.707 96 C HA 0.866 5.326 4.460 0.000 0.000 0.313 96 C C 0.398 175.601 174.990 0.355 0.000 1.209 96 C CA -0.652 58.515 59.018 0.248 0.000 1.635 96 C CB 0.847 28.696 27.740 0.182 0.000 2.206 96 C HN 0.568 8.798 8.230 -0.000 0.000 0.485 97 A N 0.890 123.816 122.820 0.177 0.000 2.340 97 A HA 0.808 5.128 4.320 0.000 0.000 0.331 97 A C -0.853 176.507 177.584 -0.374 0.000 1.140 97 A CA -0.434 51.528 52.037 -0.124 0.000 0.801 97 A CB 1.130 19.998 19.000 -0.221 0.000 1.234 97 A HN 1.080 9.230 8.150 -0.000 0.000 0.469 98 V N 2.614 122.031 119.914 -0.828 0.000 2.555 98 V HA 0.840 4.960 4.120 0.000 0.000 0.302 98 V C -1.504 174.078 176.094 -0.853 0.000 1.038 98 V CA -0.624 61.213 62.300 -0.771 0.000 0.887 98 V CB 1.076 32.206 31.823 -1.156 0.000 0.991 98 V HN 0.726 8.916 8.190 -0.000 0.000 0.434 99 F N 4.801 124.634 119.950 -0.195 0.000 2.593 99 F HA 0.673 5.200 4.527 0.000 0.000 0.320 99 F C 0.167 175.894 175.800 -0.121 0.000 1.060 99 F CA -0.817 57.098 58.000 -0.142 0.000 0.940 99 F CB 1.724 40.667 39.000 -0.095 0.000 1.268 99 F HN 0.389 8.690 8.300 -0.000 0.000 0.475 100 R N 1.999 122.554 120.500 0.092 0.000 2.346 100 R HA 0.578 4.918 4.340 0.000 0.000 0.311 100 R C -1.453 174.829 176.300 -0.031 0.000 0.983 100 R CA -0.547 55.553 56.100 -0.001 0.000 0.880 100 R CB 0.789 31.061 30.300 -0.046 0.000 1.100 100 R HN 0.739 9.009 8.270 -0.000 0.000 0.453 101 L N 6.388 127.554 121.223 -0.095 0.000 2.313 101 L HA 0.255 4.595 4.340 0.000 0.000 0.282 101 L C -0.234 176.363 176.870 -0.456 0.000 1.092 101 L CA -0.404 54.307 54.840 -0.215 0.000 0.831 101 L CB 0.876 42.848 42.059 -0.146 0.000 1.159 101 L HN 0.514 8.744 8.230 -0.000 0.000 0.442 102 L N 4.594 125.613 121.223 -0.341 0.000 2.259 102 L HA 0.216 4.556 4.340 0.000 0.000 0.288 102 L C 1.047 177.736 176.870 -0.301 0.000 1.051 102 L CA -0.571 54.051 54.840 -0.362 0.000 0.824 102 L CB 0.571 42.459 42.059 -0.286 0.000 1.206 102 L HN 0.602 8.832 8.230 -0.000 0.000 0.429 103 H N 0.913 119.936 119.070 -0.079 0.000 2.482 103 H HA 0.009 4.565 4.556 0.000 0.000 0.286 103 H C 1.373 176.684 175.328 -0.028 0.000 1.017 103 H CA 0.581 56.603 56.048 -0.044 0.000 1.322 103 H CB 0.492 30.237 29.762 -0.029 0.000 1.426 103 H HN 0.555 8.835 8.280 -0.000 0.000 0.546 104 E N 0.983 121.191 120.200 0.014 0.000 2.106 104 E HA -0.098 4.252 4.350 0.000 0.000 0.192 104 E C 0.417 177.147 176.600 0.217 0.000 0.984 104 E CA 0.782 57.219 56.400 0.061 0.000 0.806 104 E CB -0.208 29.476 29.700 -0.027 0.000 0.750 104 E HN 0.709 9.069 8.360 -0.000 0.000 0.458 105 H N 0.877 119.947 119.070 -0.000 0.000 2.483 105 H HA 0.155 4.711 4.556 0.000 0.000 0.224 105 H C -0.194 175.127 175.328 -0.011 0.000 1.690 105 H CA -0.836 55.206 56.048 -0.009 0.000 1.217 105 H CB 0.068 29.817 29.762 -0.020 0.000 1.619 105 H HN -0.191 8.089 8.280 -0.000 0.000 0.528 106 K N 1.451 121.918 120.400 0.112 0.000 4.863 106 K HA -0.291 4.029 4.320 0.000 0.000 0.277 106 K C 1.051 177.669 176.600 0.030 0.000 0.662 106 K CA 0.926 57.247 56.287 0.058 0.000 0.717 106 K CB -1.522 31.000 32.500 0.037 0.000 2.144 106 K HN 0.914 9.164 8.250 -0.000 0.000 0.366 107 G N 1.194 110.004 108.800 0.017 0.000 2.176 107 G HA2 -0.313 3.647 3.960 0.000 0.000 0.232 107 G HA3 -0.313 3.647 3.960 0.000 0.000 0.232 107 G C -0.111 174.761 174.900 -0.046 0.000 0.986 107 G CA 0.284 45.371 45.100 -0.022 0.000 0.643 107 G HN 0.580 8.870 8.290 -0.000 0.000 0.522 108 K N 0.678 121.064 120.400 -0.023 0.000 2.098 108 K HA 0.684 5.005 4.320 0.000 0.000 0.257 108 K C 0.466 177.014 176.600 -0.087 0.000 0.999 108 K CA -0.062 56.201 56.287 -0.039 0.000 0.924 108 K CB 0.782 33.302 32.500 0.034 0.000 1.028 108 K HN 0.300 8.550 8.250 -0.000 0.000 0.466 109 K N 0.488 120.826 120.400 -0.102 0.000 2.385 109 K HA 0.723 5.043 4.320 0.000 0.000 0.248 109 K C -1.360 175.266 176.600 0.043 0.000 0.955 109 K CA -1.168 55.067 56.287 -0.087 0.000 0.816 109 K CB 2.215 34.528 32.500 -0.311 0.000 1.250 109 K HN 0.538 8.788 8.250 -0.000 0.000 0.434 110 A N 2.172 125.069 122.820 0.127 0.000 2.332 110 A HA 0.391 4.711 4.320 0.000 0.000 0.300 110 A C -0.619 177.071 177.584 0.176 0.000 1.153 110 A CA -0.700 51.414 52.037 0.129 0.000 0.764 110 A CB 0.813 19.828 19.000 0.025 0.000 1.174 110 A HN 0.782 8.932 8.150 -0.000 0.000 0.467 111 R N 2.168 122.771 120.500 0.173 0.000 2.570 111 R HA 0.437 4.777 4.340 0.000 0.000 0.277 111 R C -1.020 175.148 176.300 -0.220 0.000 1.039 111 R CA 0.265 56.255 56.100 -0.183 0.000 1.065 111 R CB 0.205 30.365 30.300 -0.234 0.000 0.964 111 R HN 0.706 8.976 8.270 -0.000 0.000 0.428 112 L N 2.250 123.254 121.223 -0.366 0.000 2.333 112 L HA 0.320 4.660 4.340 0.000 0.000 0.269 112 L C -0.164 176.491 176.870 -0.359 0.000 1.010 112 L CA -0.998 53.662 54.840 -0.301 0.000 0.818 112 L CB 1.789 43.667 42.059 -0.302 0.000 1.306 112 L HN 0.642 8.872 8.230 -0.000 0.000 0.430 113 D N 0.276 120.541 120.400 -0.225 0.000 2.302 113 D HA 0.014 4.654 4.640 0.000 0.000 0.248 113 D C 0.326 176.533 176.300 -0.155 0.000 1.094 113 D CA -0.006 53.903 54.000 -0.151 0.000 0.897 113 D CB 1.180 41.947 40.800 -0.054 0.000 1.200 113 D HN 0.355 8.725 8.370 -0.000 0.000 0.429 114 W N 1.958 123.245 121.300 -0.022 0.000 2.421 114 W HA -0.081 4.580 4.660 0.001 0.000 0.270 114 W C 1.564 178.108 176.519 0.041 0.000 1.233 114 W CA -0.081 57.279 57.345 0.026 0.000 1.226 114 W CB 0.140 29.652 29.460 0.087 0.000 1.121 114 W HN 0.381 8.561 8.180 -0.000 0.000 0.579 115 N N -0.437 118.378 118.700 0.192 0.000 2.383 115 N HA 0.004 4.744 4.740 0.000 0.000 0.192 115 N C 0.064 175.611 175.510 0.062 0.000 1.141 115 N CA 0.535 53.651 53.050 0.111 0.000 0.851 115 N CB -0.364 38.158 38.487 0.058 0.000 0.976 115 N HN -0.129 8.251 8.380 -0.000 0.000 0.465 116 T N 1.162 115.738 114.554 0.035 0.000 2.940 116 T HA -0.065 4.285 4.350 0.000 0.000 0.309 116 T C 0.241 174.953 174.700 0.021 0.000 1.056 116 T CA 0.005 62.107 62.100 0.003 0.000 1.137 116 T CB 0.703 69.546 68.868 -0.040 0.000 0.976 116 T HN 0.130 8.370 8.240 -0.000 0.000 0.547 117 D N 1.017 121.424 120.400 0.011 0.000 2.401 117 D HA 0.296 4.936 4.640 0.000 0.000 0.254 117 D C 1.010 177.318 176.300 0.013 0.000 1.192 117 D CA 0.005 54.015 54.000 0.016 0.000 0.885 117 D CB 0.520 41.325 40.800 0.008 0.000 1.147 117 D HN 0.500 8.870 8.370 -0.000 0.000 0.478 118 A N 4.076 126.910 122.820 0.023 0.000 1.930 118 A HA 0.004 4.324 4.320 0.000 0.000 0.217 118 A C 2.128 179.718 177.584 0.010 0.000 1.175 118 A CA 1.443 53.492 52.037 0.019 0.000 0.627 118 A CB -0.702 18.318 19.000 0.032 0.000 0.815 118 A HN 0.689 8.839 8.150 -0.000 0.000 0.443 119 A N -0.515 122.311 122.820 0.010 0.000 2.070 119 A HA -0.020 4.300 4.320 0.000 0.000 0.220 119 A C 2.207 179.792 177.584 0.002 0.000 1.159 119 A CA 1.738 53.779 52.037 0.006 0.000 0.656 119 A CB -0.602 18.402 19.000 0.007 0.000 0.800 119 A HN 0.415 8.565 8.150 -0.000 0.000 0.453 120 S N -0.711 114.989 115.700 -0.000 0.000 2.522 120 S HA 0.132 4.602 4.470 0.000 0.000 0.227 120 S C 1.119 175.715 174.600 -0.008 0.000 0.986 120 S CA 0.572 58.770 58.200 -0.004 0.000 0.929 120 S CB -0.155 63.040 63.200 -0.007 0.000 0.769 120 S HN 0.531 8.841 8.310 -0.000 0.000 0.529 121 L N 0.838 122.057 121.223 -0.007 0.000 2.769 121 L HA 0.387 4.727 4.340 0.000 0.000 0.240 121 L C -0.108 176.761 176.870 -0.001 0.000 1.163 121 L CA -0.150 54.684 54.840 -0.010 0.000 0.962 121 L CB 0.035 42.083 42.059 -0.018 0.000 1.258 121 L HN 0.176 8.406 8.230 -0.000 0.000 0.513 122 I N 0.802 121.373 120.570 0.002 0.000 2.752 122 I HA -0.010 4.161 4.170 0.000 0.000 0.289 122 I C 1.543 177.666 176.117 0.010 0.000 1.197 122 I CA 1.235 62.538 61.300 0.005 0.000 1.432 122 I CB 0.505 38.507 38.000 0.004 0.000 1.359 122 I HN 0.395 8.605 8.210 -0.000 0.000 0.571 123 G N 3.958 112.767 108.800 0.015 0.000 2.241 123 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 123 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 123 G C 0.205 175.132 174.900 0.045 0.000 0.998 123 G CA -0.430 44.685 45.100 0.026 0.000 0.621 123 G HN 0.556 8.846 8.290 -0.000 0.000 0.519 124 E N 1.226 121.447 120.200 0.035 0.000 2.313 124 E HA 0.547 4.897 4.350 0.000 0.000 0.272 124 E C -0.135 176.508 176.600 0.071 0.000 1.038 124 E CA -0.201 56.226 56.400 0.044 0.000 0.863 124 E CB 1.149 30.852 29.700 0.005 0.000 1.060 124 E HN 0.455 8.815 8.360 -0.000 0.000 0.402 125 E N 1.428 121.704 120.200 0.126 0.000 2.175 125 E HA 0.415 4.765 4.350 0.000 0.000 0.278 125 E C -0.460 176.228 176.600 0.146 0.000 0.969 125 E CA -0.316 56.193 56.400 0.182 0.000 0.796 125 E CB 1.151 31.062 29.700 0.351 0.000 1.104 125 E HN 0.229 8.589 8.360 -0.000 0.000 0.395 126 L N 1.746 123.059 121.223 0.150 0.000 2.303 126 L HA 0.600 4.941 4.340 0.000 0.000 0.266 126 L C -0.411 176.594 176.870 0.225 0.000 1.011 126 L CA -1.129 53.785 54.840 0.124 0.000 0.818 126 L CB 1.716 43.794 42.059 0.032 0.000 1.326 126 L HN 0.429 8.659 8.230 -0.000 0.000 0.435 127 Q N 0.710 120.626 119.800 0.193 0.000 2.285 127 Q HA 0.540 4.880 4.340 0.000 0.000 0.269 127 Q C -2.003 174.131 176.000 0.223 0.000 1.030 127 Q CA -0.530 55.411 55.803 0.229 0.000 0.788 127 Q CB 2.539 31.378 28.738 0.169 0.000 1.266 127 Q HN 0.424 8.694 8.270 -0.000 0.000 0.438 128 V N 4.095 124.105 119.914 0.159 0.000 2.398 128 V HA 0.491 4.611 4.120 0.000 0.000 0.286 128 V C -0.589 175.554 176.094 0.082 0.000 1.026 128 V CA -0.410 61.961 62.300 0.118 0.000 0.868 128 V CB 1.564 33.452 31.823 0.109 0.000 0.982 128 V HN 0.825 9.015 8.190 -0.000 0.000 0.443 129 D N 2.304 122.785 120.400 0.136 0.000 2.477 129 D HA 0.539 5.179 4.640 0.000 0.000 0.234 129 D C -0.655 175.661 176.300 0.026 0.000 1.048 129 D CA -0.336 53.713 54.000 0.082 0.000 0.959 129 D CB 2.057 43.014 40.800 0.261 0.000 1.408 129 D HN 0.216 8.586 8.370 -0.000 0.000 0.496 130 F N 0.465 120.511 119.950 0.159 0.000 2.382 130 F HA 0.306 4.833 4.527 0.000 0.000 0.331 130 F C 1.073 176.952 175.800 0.132 0.000 1.121 130 F CA -0.423 57.654 58.000 0.129 0.000 1.183 130 F CB 0.498 39.552 39.000 0.090 0.000 1.207 130 F HN -0.003 8.297 8.300 -0.000 0.000 0.555 131 L N 0.000 121.430 121.223 0.345 0.000 2.949 131 L HA 0.000 4.340 4.340 0.000 0.000 0.249 131 L CA 0.000 54.974 54.840 0.223 0.000 0.813 131 L CB 0.000 42.166 42.059 0.178 0.000 0.961 131 L HN 0.000 8.230 8.230 -0.000 0.000 0.502