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 1l7y_9_A DATA FIRST_RESID 1 DATA SEQUENCE MSGGTAATTA GSKVTFKITL TSDPKLPFKV LSVPESTPFT AVLKFAAEEF DATA SEQUENCE KVPAATSAII TNDGVGVNPA QPAGNIFLKH GSELRLIPRD RVGH 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 4.241 4.480 -0.399 0.000 0.227 1 M C 0.000 176.180 176.300 -0.201 0.000 1.140 1 M CA 0.000 55.137 55.300 -0.271 0.000 0.988 1 M CB 0.000 32.451 32.600 -0.249 0.000 1.302 2 S N 4.503 120.076 115.700 -0.211 0.000 3.313 2 S HA 0.397 4.989 4.470 -0.101 -0.183 0.247 2 S C -0.040 174.494 174.600 -0.110 0.000 1.058 2 S CA 0.004 58.129 58.200 -0.125 0.000 0.794 2 S CB 1.837 64.984 63.200 -0.089 0.000 0.842 2 S HN 0.273 8.416 8.310 -0.280 0.000 0.526 3 G N -0.123 108.605 108.800 -0.120 0.000 3.714 3 G HA2 0.299 4.249 3.960 -0.017 0.000 0.276 3 G HA3 0.299 4.262 3.960 0.004 0.000 0.276 3 G C -1.448 173.425 174.900 -0.044 0.000 1.058 3 G CA -0.655 44.420 45.100 -0.042 0.000 1.700 3 G HN -0.520 7.811 8.290 -0.153 -0.132 0.605 4 G N 1.654 110.415 108.800 -0.064 0.000 4.103 4 G HA2 0.054 4.215 3.960 0.335 0.000 0.123 4 G HA3 0.054 3.899 3.960 -0.191 0.000 0.123 4 G C -0.441 174.510 174.900 0.085 0.000 1.189 4 G CA 1.360 46.513 45.100 0.087 0.000 1.111 4 G HN -0.728 7.473 8.290 -0.073 0.045 0.399 5 T N 1.416 115.956 114.554 -0.024 0.000 3.156 5 T HA 0.098 4.482 4.350 0.056 0.000 0.236 5 T C -0.095 174.593 174.700 -0.021 0.000 0.978 5 T CA 0.961 63.071 62.100 0.015 0.000 1.240 5 T CB 1.201 70.082 68.868 0.021 0.000 0.951 5 T HN -0.237 7.900 8.240 -0.172 0.000 0.420 6 A N 2.378 125.164 122.820 -0.057 0.000 2.310 6 A HA 0.129 4.431 4.320 -0.029 0.000 0.300 6 A C -1.035 176.519 177.584 -0.051 0.000 1.269 6 A CA -0.655 51.354 52.037 -0.047 0.000 0.909 6 A CB 0.212 19.179 19.000 -0.055 0.000 1.144 6 A HN -0.116 7.980 8.150 -0.091 0.000 0.540 7 A N 3.452 126.253 122.820 -0.031 0.000 1.878 7 A HA 0.085 4.609 4.320 -0.033 -0.223 0.213 7 A C 0.148 177.716 177.584 -0.027 0.000 1.192 7 A CA 1.692 53.713 52.037 -0.027 0.000 0.619 7 A CB 0.463 19.455 19.000 -0.013 0.000 0.837 7 A HN 0.170 8.307 8.150 -0.022 0.000 0.446 8 T N -2.032 112.509 114.554 -0.023 0.000 2.855 8 T HA -0.017 4.322 4.350 -0.019 0.000 0.290 8 T C -0.751 173.933 174.700 -0.026 0.000 0.941 8 T CA -0.000 62.087 62.100 -0.021 0.000 1.030 8 T CB -1.296 67.563 68.868 -0.016 0.000 0.935 8 T HN -0.401 7.827 8.240 -0.020 0.000 0.564 9 T N 3.842 118.378 114.554 -0.030 0.000 3.105 9 T HA 0.132 4.464 4.350 -0.030 0.000 0.321 9 T C -1.143 173.539 174.700 -0.031 0.000 1.135 9 T CA -0.423 61.657 62.100 -0.034 0.000 1.053 9 T CB 2.850 71.689 68.868 -0.049 0.000 1.133 9 T HN -0.552 7.671 8.240 -0.028 0.000 0.463 10 A N 4.331 127.136 122.820 -0.027 0.000 2.316 10 A HA 0.103 4.410 4.320 -0.021 0.000 0.311 10 A C 0.361 177.930 177.584 -0.026 0.000 1.339 10 A CA -0.149 51.874 52.037 -0.023 0.000 0.960 10 A CB -0.439 18.550 19.000 -0.018 0.000 1.152 10 A HN 0.432 8.566 8.150 -0.026 0.000 0.547 11 G N 4.423 113.207 108.800 -0.027 0.000 2.623 11 G HA2 -0.367 3.577 3.960 -0.026 0.000 0.281 11 G HA3 -0.367 3.578 3.960 -0.025 0.000 0.281 11 G C -1.467 173.410 174.900 -0.039 0.000 1.087 11 G CA -0.076 45.007 45.100 -0.029 0.000 1.244 11 G HN 0.378 8.653 8.290 -0.025 0.000 0.544 12 S N 0.869 116.541 115.700 -0.047 0.000 2.541 12 S HA 0.157 4.587 4.470 -0.067 0.000 0.280 12 S C -1.546 173.006 174.600 -0.080 0.000 1.112 12 S CA -0.626 57.532 58.200 -0.069 0.000 0.925 12 S CB 2.373 65.525 63.200 -0.081 0.000 1.067 12 S HN 0.043 8.328 8.310 -0.043 0.000 0.479 13 K N 2.055 122.395 120.400 -0.100 0.000 2.313 13 K HA 0.692 5.100 4.320 -0.077 -0.135 0.235 13 K C -1.123 175.355 176.600 -0.203 0.000 1.035 13 K CA -1.579 54.645 56.287 -0.105 0.000 0.868 13 K CB 3.375 35.834 32.500 -0.069 0.000 1.232 13 K HN 0.091 8.278 8.250 -0.104 0.000 0.459 14 V N -3.701 116.078 119.914 -0.224 0.000 2.427 14 V HA 0.404 4.131 4.120 -0.654 0.000 0.286 14 V C -0.812 174.925 176.094 -0.595 0.000 1.034 14 V CA -1.293 60.709 62.300 -0.497 0.000 0.893 14 V CB 1.286 32.880 31.823 -0.382 0.000 0.982 14 V HN 0.193 8.318 8.190 -0.108 0.000 0.452 15 T N 1.704 115.907 114.554 -0.584 0.000 2.907 15 T HA 0.463 4.830 4.350 -0.233 -0.157 0.284 15 T C -0.792 173.633 174.700 -0.458 0.000 1.004 15 T CA -2.262 59.630 62.100 -0.346 0.000 1.063 15 T CB 1.671 70.478 68.868 -0.102 0.000 0.992 15 T HN 0.055 7.926 8.240 -0.615 0.000 0.483 16 F N 0.445 120.557 119.950 0.269 0.000 2.556 16 F HA 0.207 4.906 4.527 0.286 0.000 0.314 16 F C -1.394 174.534 175.800 0.212 0.000 1.106 16 F CA -1.248 56.912 58.000 0.268 0.000 0.911 16 F CB 4.589 43.760 39.000 0.285 0.000 1.190 16 F HN 0.228 8.632 8.300 0.174 0.000 0.448 17 K N 4.233 124.849 120.400 0.360 0.000 2.404 17 K HA 0.535 5.206 4.320 0.316 -0.162 0.257 17 K C -1.861 174.910 176.600 0.284 0.000 1.026 17 K CA -0.991 55.461 56.287 0.275 0.000 0.951 17 K CB 1.795 34.370 32.500 0.125 0.000 1.203 17 K HN 0.797 9.143 8.250 0.356 0.118 0.446 18 I N 7.895 128.673 120.570 0.346 0.000 2.378 18 I HA 0.325 4.846 4.170 0.265 -0.192 0.291 18 I C -1.072 175.335 176.117 0.484 0.000 0.992 18 I CA -0.959 60.554 61.300 0.355 0.000 1.154 18 I CB 2.389 40.612 38.000 0.372 0.000 1.315 18 I HN 0.535 8.962 8.210 0.361 0.000 0.448 19 T N 8.426 123.174 114.554 0.323 0.000 2.807 19 T HA 0.309 5.027 4.350 0.612 0.000 0.279 19 T C -1.428 173.225 174.700 -0.078 0.000 0.993 19 T CA -1.109 61.178 62.100 0.310 0.000 0.970 19 T CB 2.068 71.087 68.868 0.253 0.000 0.950 19 T HN 0.014 8.375 8.240 0.203 0.000 0.441 20 L N 7.102 128.053 121.223 -0.453 0.000 2.456 20 L HA -0.017 4.042 4.340 -0.695 -0.135 0.277 20 L C -0.379 176.340 176.870 -0.252 0.000 1.124 20 L CA 0.271 54.706 54.840 -0.675 0.000 0.880 20 L CB 0.294 41.757 42.059 -0.993 0.000 1.192 20 L HN 0.877 8.950 8.230 -0.261 0.000 0.463 21 T N 6.110 120.554 114.554 -0.182 0.000 3.043 21 T HA -0.121 4.193 4.350 -0.061 0.000 0.263 21 T C 1.177 175.825 174.700 -0.086 0.000 1.094 21 T CA 2.503 64.547 62.100 -0.092 0.000 1.127 21 T CB 0.249 69.077 68.868 -0.067 0.000 0.905 21 T HN 0.032 8.147 8.240 -0.208 0.000 0.490 22 S N 0.440 116.071 115.700 -0.115 0.000 2.357 22 S HA -0.186 4.247 4.470 -0.062 0.000 0.221 22 S C -0.876 173.683 174.600 -0.068 0.000 1.031 22 S CA 2.970 61.119 58.200 -0.084 0.000 0.982 22 S CB 0.564 63.709 63.200 -0.092 0.000 0.853 22 S HN -0.063 8.123 8.310 -0.162 0.027 0.458 23 D N -1.692 118.656 120.400 -0.087 0.000 2.280 23 D HA 0.282 4.904 4.640 -0.030 0.000 0.236 23 D C -1.420 174.864 176.300 -0.027 0.000 1.082 23 D CA -2.835 51.138 54.000 -0.046 0.000 0.834 23 D CB 2.309 43.089 40.800 -0.035 0.000 1.100 23 D HN -0.372 7.915 8.370 -0.139 0.000 0.486 24 P HA -0.004 4.425 4.420 0.015 0.000 0.221 24 P C -0.118 177.200 177.300 0.029 0.000 1.155 24 P CA 1.088 64.195 63.100 0.012 0.000 0.812 24 P CB 0.963 32.669 31.700 0.010 0.000 0.801 25 K N -2.405 118.009 120.400 0.024 0.000 2.057 25 K HA -0.182 4.154 4.320 0.026 0.000 0.207 25 K C 0.511 177.139 176.600 0.047 0.000 1.049 25 K CA 1.149 57.453 56.287 0.029 0.000 0.931 25 K CB -0.160 32.352 32.500 0.020 0.000 0.714 25 K HN -0.383 7.946 8.250 0.015 -0.071 0.440 26 L N 1.467 122.734 121.223 0.072 0.000 2.477 26 L HA 0.006 4.410 4.340 0.106 0.000 0.272 26 L C -1.762 175.216 176.870 0.180 0.000 1.157 26 L CA -1.317 53.611 54.840 0.147 0.000 0.889 26 L CB -0.163 42.053 42.059 0.260 0.000 1.158 26 L HN -0.610 7.929 8.230 0.056 -0.275 0.473 27 P HA 0.085 4.578 4.420 0.122 0.000 0.277 27 P C -0.848 176.536 177.300 0.140 0.000 1.271 27 P CA -1.316 61.818 63.100 0.056 0.000 0.795 27 P CB 0.786 32.395 31.700 -0.152 0.000 1.101 28 F N -4.594 115.463 119.950 0.179 0.000 2.440 28 F HA 0.094 4.973 4.527 0.398 -0.113 0.323 28 F C -0.631 175.231 175.800 0.104 0.000 1.192 28 F CA -0.457 57.675 58.000 0.221 0.000 1.252 28 F CB 0.917 40.007 39.000 0.150 0.000 1.214 28 F HN -0.265 8.143 8.300 0.180 0.000 0.578 29 K N 0.615 121.167 120.400 0.253 0.000 2.464 29 K HA 0.372 4.621 4.320 -0.118 0.000 0.253 29 K C -1.892 174.848 176.600 0.233 0.000 0.933 29 K CA -1.078 55.220 56.287 0.019 0.000 0.801 29 K CB 4.519 36.844 32.500 -0.292 0.000 1.271 29 K HN 0.332 8.860 8.250 0.464 0.000 0.430 30 V N 2.828 122.863 119.914 0.202 0.000 2.394 30 V HA 0.615 5.122 4.120 0.280 -0.219 0.282 30 V C -0.479 175.732 176.094 0.195 0.000 1.031 30 V CA -1.034 61.405 62.300 0.232 0.000 0.881 30 V CB 1.168 33.118 31.823 0.212 0.000 0.982 30 V HN 0.265 8.527 8.190 0.120 0.000 0.451 31 L N 8.456 129.830 121.223 0.252 0.000 2.294 31 L HA 0.395 4.873 4.340 0.231 0.000 0.283 31 L C -1.420 175.588 176.870 0.230 0.000 1.015 31 L CA -0.743 54.255 54.840 0.263 0.000 0.831 31 L CB 2.690 44.943 42.059 0.324 0.000 1.217 31 L HN 0.977 9.279 8.230 0.306 0.112 0.420 32 S N 6.611 122.388 115.700 0.128 0.000 2.410 32 S HA 0.306 4.791 4.470 0.025 0.000 0.304 32 S C -0.570 174.058 174.600 0.048 0.000 1.095 32 S CA -0.023 58.210 58.200 0.055 0.000 1.089 32 S CB 0.175 63.386 63.200 0.017 0.000 0.968 32 S HN 0.402 8.780 8.310 0.114 0.000 0.480 33 V N 0.545 120.510 119.914 0.085 0.000 3.114 33 V HA 0.599 4.730 4.120 0.018 0.000 0.308 33 V C -3.026 173.115 176.094 0.079 0.000 1.168 33 V CA -4.224 58.125 62.300 0.082 0.000 1.015 33 V CB 2.282 34.190 31.823 0.142 0.000 1.050 33 V HN 0.275 8.517 8.190 0.088 0.000 0.433 34 P HA 0.310 4.736 4.420 0.009 0.000 0.276 34 P C 0.490 177.842 177.300 0.088 0.000 1.252 34 P CA -1.110 62.013 63.100 0.037 0.000 0.802 34 P CB 1.111 32.820 31.700 0.015 0.000 1.035 35 E N 1.260 121.502 120.200 0.070 0.000 2.153 35 E HA -0.384 4.141 4.350 0.167 -0.075 0.194 35 E C 2.317 178.974 176.600 0.094 0.000 0.988 35 E CA 3.914 60.377 56.400 0.104 0.000 0.811 35 E CB -0.562 29.178 29.700 0.066 0.000 0.746 35 E HN 0.600 8.980 8.360 0.033 0.000 0.466 36 S N -1.157 114.580 115.700 0.061 0.000 2.383 36 S HA -0.195 4.303 4.470 0.047 0.000 0.229 36 S C 0.555 175.190 174.600 0.058 0.000 1.030 36 S CA 1.803 60.032 58.200 0.049 0.000 1.002 36 S CB -0.054 63.163 63.200 0.028 0.000 0.829 36 S HN 0.044 8.361 8.310 0.047 0.021 0.467 37 T N 4.639 119.233 114.554 0.066 0.000 2.829 37 T HA 0.094 4.467 4.350 0.038 0.000 0.293 37 T C -2.116 172.642 174.700 0.097 0.000 0.970 37 T CA 0.048 62.186 62.100 0.063 0.000 1.168 37 T CB 0.393 69.295 68.868 0.056 0.000 0.911 37 T HN -0.802 7.376 8.240 0.067 0.103 0.535 38 P HA 0.086 4.582 4.420 0.128 0.000 0.276 38 P C -0.363 177.011 177.300 0.122 0.000 1.252 38 P CA -0.900 62.263 63.100 0.106 0.000 0.802 38 P CB 0.897 32.643 31.700 0.077 0.000 1.035 39 F N 0.211 120.144 119.950 -0.028 0.000 2.451 39 F HA -0.292 4.158 4.527 -0.128 0.000 0.299 39 F C 1.205 176.983 175.800 -0.035 0.000 1.101 39 F CA 2.752 60.707 58.000 -0.074 0.000 1.436 39 F CB 0.401 39.349 39.000 -0.086 0.000 1.074 39 F HN 0.705 9.068 8.300 0.275 0.102 0.553 40 T N -0.541 114.038 114.554 0.042 0.000 2.684 40 T HA -0.510 3.835 4.350 -0.010 0.000 0.267 40 T C 1.589 176.246 174.700 -0.071 0.000 1.036 40 T CA 4.233 66.326 62.100 -0.012 0.000 1.148 40 T CB -0.685 68.197 68.868 0.023 0.000 0.863 40 T HN 0.068 8.325 8.240 0.103 0.045 0.436 41 A N 1.097 123.884 122.820 -0.056 0.000 1.929 41 A HA -0.130 4.180 4.320 -0.017 0.000 0.216 41 A C 2.043 179.578 177.584 -0.083 0.000 1.176 41 A CA 2.729 54.739 52.037 -0.046 0.000 0.628 41 A CB -0.774 18.204 19.000 -0.037 0.000 0.816 41 A HN -0.615 7.519 8.150 -0.027 0.000 0.444 42 V N -0.018 119.780 119.914 -0.193 0.000 2.261 42 V HA -0.429 3.641 4.120 -0.083 0.000 0.246 42 V C 1.794 177.667 176.094 -0.368 0.000 1.047 42 V CA 3.459 65.591 62.300 -0.281 0.000 1.015 42 V CB -0.732 30.777 31.823 -0.524 0.000 0.642 42 V HN -0.569 7.444 8.190 -0.185 0.066 0.446 43 L N -1.301 119.537 121.223 -0.642 0.000 2.131 43 L HA -0.396 3.703 4.340 -0.402 0.000 0.210 43 L C 1.642 178.428 176.870 -0.140 0.000 1.092 43 L CA 3.679 58.260 54.840 -0.431 0.000 0.759 43 L CB -0.337 41.471 42.059 -0.418 0.000 0.903 43 L HN 0.416 8.033 8.230 -0.832 0.113 0.435 44 K N -0.523 119.826 120.400 -0.086 0.000 2.026 44 K HA -0.380 3.935 4.320 -0.008 0.000 0.208 44 K C 2.184 178.825 176.600 0.068 0.000 1.048 44 K CA 3.805 60.095 56.287 0.005 0.000 0.929 44 K CB -0.186 32.331 32.500 0.028 0.000 0.713 44 K HN -0.452 7.625 8.250 -0.130 0.095 0.439 45 F N -0.602 119.299 119.950 -0.082 0.000 2.146 45 F HA -0.264 4.233 4.527 -0.051 0.000 0.298 45 F C 1.469 177.233 175.800 -0.061 0.000 1.096 45 F CA 3.139 61.102 58.000 -0.062 0.000 1.275 45 F CB 0.016 38.983 39.000 -0.054 0.000 1.008 45 F HN 0.156 8.570 8.300 0.189 0.000 0.480 46 A N -0.974 121.872 122.820 0.044 0.000 1.877 46 A HA -0.387 3.876 4.320 -0.094 0.000 0.216 46 A C 1.595 179.217 177.584 0.064 0.000 1.186 46 A CA 3.040 55.084 52.037 0.012 0.000 0.620 46 A CB -0.819 18.249 19.000 0.114 0.000 0.822 46 A HN 0.153 8.351 8.150 0.081 0.000 0.443 47 A N -2.517 120.353 122.820 0.082 0.000 1.930 47 A HA -0.388 4.079 4.320 0.246 0.000 0.217 47 A C 1.521 179.117 177.584 0.019 0.000 1.175 47 A CA 2.908 55.011 52.037 0.110 0.000 0.627 47 A CB -0.952 18.075 19.000 0.045 0.000 0.815 47 A HN -0.036 8.137 8.150 0.038 0.000 0.443 48 E N -0.613 119.535 120.200 -0.087 0.000 2.058 48 E HA -0.333 3.962 4.350 -0.092 0.000 0.194 48 E C 3.056 179.528 176.600 -0.213 0.000 0.997 48 E CA 3.254 59.559 56.400 -0.159 0.000 0.801 48 E CB -0.128 29.422 29.700 -0.250 0.000 0.746 48 E HN -0.139 8.074 8.360 -0.089 0.093 0.450 49 E N -0.670 119.328 120.200 -0.337 0.000 2.216 49 E HA -0.192 3.973 4.350 -0.309 0.000 0.192 49 E C 2.075 178.518 176.600 -0.262 0.000 0.988 49 E CA 2.680 58.862 56.400 -0.363 0.000 0.834 49 E CB -0.043 29.351 29.700 -0.509 0.000 0.772 49 E HN -0.464 7.655 8.360 -0.402 0.000 0.479 50 F N -2.559 117.322 119.950 -0.115 0.000 2.802 50 F HA -0.080 4.406 4.527 -0.068 0.000 0.300 50 F C 0.174 175.935 175.800 -0.065 0.000 1.168 50 F CA 0.273 58.229 58.000 -0.074 0.000 1.433 50 F CB 0.139 39.107 39.000 -0.053 0.000 1.115 50 F HN -0.467 7.674 8.300 -0.069 0.118 0.582 51 K N -3.474 116.974 120.400 0.081 0.000 3.117 51 K HA -0.406 3.913 4.320 -0.001 0.000 0.269 51 K C -1.220 175.405 176.600 0.041 0.000 1.098 51 K CA 1.042 57.350 56.287 0.035 0.000 0.785 51 K CB -2.467 30.052 32.500 0.031 0.000 1.242 51 K HN -0.462 7.605 8.250 0.014 0.191 0.491 52 V N -7.148 112.796 119.914 0.051 0.000 2.962 52 V HA 0.586 4.713 4.120 0.011 0.000 0.313 52 V C -2.492 173.609 176.094 0.012 0.000 1.099 52 V CA -3.785 58.531 62.300 0.026 0.000 0.971 52 V CB 2.291 34.127 31.823 0.022 0.000 1.028 52 V HN -0.152 8.067 8.190 0.066 0.011 0.430 53 P HA 0.136 4.550 4.420 -0.010 0.000 0.282 53 P C -1.091 176.205 177.300 -0.007 0.000 1.274 53 P CA -0.434 62.660 63.100 -0.008 0.000 0.770 53 P CB 0.137 31.828 31.700 -0.015 0.000 0.867 54 A N 4.970 127.786 122.820 -0.007 0.000 1.968 54 A HA -0.293 4.024 4.320 -0.005 0.000 0.217 54 A C 2.019 179.598 177.584 -0.009 0.000 1.169 54 A CA 2.345 54.377 52.037 -0.008 0.000 0.638 54 A CB -0.346 18.647 19.000 -0.011 0.000 0.812 54 A HN 0.521 8.666 8.150 -0.008 0.000 0.446 55 A N -2.395 120.417 122.820 -0.014 0.000 1.940 55 A HA -0.205 4.109 4.320 -0.011 0.000 0.219 55 A C 0.051 177.626 177.584 -0.015 0.000 1.176 55 A CA 2.589 54.616 52.037 -0.017 0.000 0.631 55 A CB -0.368 18.614 19.000 -0.030 0.000 0.814 55 A HN 0.018 8.159 8.150 -0.016 0.000 0.446 56 T N -8.071 106.474 114.554 -0.016 0.000 3.256 56 T HA 0.099 4.443 4.350 -0.010 0.000 0.249 56 T C -0.755 173.939 174.700 -0.010 0.000 0.975 56 T CA -0.713 61.380 62.100 -0.013 0.000 1.011 56 T CB -0.186 68.671 68.868 -0.017 0.000 1.127 56 T HN -0.847 7.368 8.240 -0.017 0.015 0.543 57 S N 0.547 116.244 115.700 -0.005 0.000 2.556 57 S HA 0.242 4.800 4.470 -0.011 -0.094 0.271 57 S C -2.459 172.147 174.600 0.009 0.000 1.135 57 S CA -0.335 57.862 58.200 -0.005 0.000 0.858 57 S CB 3.224 66.419 63.200 -0.008 0.000 1.114 57 S HN -0.717 7.525 8.310 -0.002 0.067 0.468 58 A N 0.893 123.720 122.820 0.011 0.000 2.532 58 A HA 0.486 4.847 4.320 0.068 0.000 0.290 58 A C -2.775 174.839 177.584 0.049 0.000 1.143 58 A CA -1.625 50.436 52.037 0.040 0.000 0.728 58 A CB 3.607 22.621 19.000 0.023 0.000 1.317 58 A HN 0.866 9.014 8.150 -0.004 0.000 0.414 59 I N -0.867 119.763 120.570 0.101 0.000 2.447 59 I HA 0.810 5.171 4.170 0.049 -0.162 0.287 59 I C -1.134 174.977 176.117 -0.010 0.000 1.023 59 I CA -1.297 60.060 61.300 0.096 0.000 1.083 59 I CB 3.179 41.344 38.000 0.275 0.000 1.245 59 I HN -0.348 7.943 8.210 0.134 0.000 0.434 60 I N 2.445 122.989 120.570 -0.042 0.000 3.062 60 I HA 0.861 5.215 4.170 -0.145 -0.271 0.318 60 I C -0.625 175.421 176.117 -0.117 0.000 1.026 60 I CA -2.510 58.731 61.300 -0.098 0.000 1.096 60 I CB 2.426 40.389 38.000 -0.062 0.000 1.348 60 I HN 0.668 8.865 8.210 -0.021 0.000 0.543 61 T N 0.431 114.905 114.554 -0.134 0.000 2.945 61 T HA 0.323 4.621 4.350 -0.088 0.000 0.286 61 T C 0.992 175.667 174.700 -0.042 0.000 1.025 61 T CA -1.353 60.689 62.100 -0.097 0.000 1.039 61 T CB 1.448 70.259 68.868 -0.095 0.000 1.068 61 T HN -0.275 7.878 8.240 -0.127 0.011 0.497 62 N N 3.116 121.801 118.700 -0.025 0.000 2.272 62 N HA -0.331 4.399 4.740 -0.017 0.000 0.185 62 N C 0.189 175.690 175.510 -0.015 0.000 1.014 62 N CA 2.792 55.831 53.050 -0.018 0.000 0.870 62 N CB 0.128 38.604 38.487 -0.018 0.000 0.975 62 N HN 0.241 8.608 8.380 -0.022 0.000 0.433 63 D N -1.244 119.149 120.400 -0.011 0.000 2.120 63 D HA -0.049 4.587 4.640 -0.008 0.000 0.202 63 D C 0.074 176.369 176.300 -0.009 0.000 0.972 63 D CA 1.779 55.775 54.000 -0.007 0.000 0.837 63 D CB 0.611 41.413 40.800 0.003 0.000 0.989 63 D HN -0.034 8.296 8.370 -0.009 0.034 0.469 64 G N -1.471 107.321 108.800 -0.013 0.000 2.491 64 G HA2 -0.152 3.793 3.960 -0.024 0.000 0.232 64 G HA3 -0.152 3.800 3.960 -0.013 0.000 0.232 64 G C -1.640 173.249 174.900 -0.019 0.000 1.609 64 G CA -0.349 44.741 45.100 -0.018 0.000 0.880 64 G HN -0.072 8.209 8.290 -0.015 0.000 0.515 65 V N 0.711 120.603 119.914 -0.037 0.000 2.482 65 V HA 0.140 4.248 4.120 -0.020 0.000 0.295 65 V C -0.413 175.612 176.094 -0.114 0.000 1.026 65 V CA -0.942 61.332 62.300 -0.042 0.000 0.856 65 V CB 1.951 33.789 31.823 0.025 0.000 1.001 65 V HN -0.851 7.379 8.190 -0.054 -0.072 0.424 66 G N 6.125 114.876 108.800 -0.080 0.000 2.690 66 G HA2 -0.033 3.872 3.960 -0.092 0.000 0.294 66 G HA3 -0.033 3.894 3.960 -0.055 0.000 0.294 66 G C -0.688 174.131 174.900 -0.134 0.000 0.793 66 G CA -0.119 44.928 45.100 -0.089 0.000 1.818 66 G HN 0.233 8.494 8.290 -0.048 0.000 0.515 67 V N 4.167 123.925 119.914 -0.261 0.000 2.529 67 V HA -0.268 3.650 4.120 -0.337 0.000 0.292 67 V C -1.021 174.975 176.094 -0.165 0.000 1.028 67 V CA 0.973 63.037 62.300 -0.393 0.000 1.074 67 V CB 0.585 31.916 31.823 -0.820 0.000 0.958 67 V HN -0.536 7.485 8.190 -0.282 0.000 0.481 68 N N 6.701 125.338 118.700 -0.105 0.000 2.477 68 N HA 0.279 5.079 4.740 0.100 0.000 0.284 68 N C -1.717 173.924 175.510 0.218 0.000 1.182 68 N CA -2.285 50.800 53.050 0.059 0.000 0.949 68 N CB 1.469 39.975 38.487 0.032 0.000 1.204 68 N HN 0.168 8.465 8.380 -0.139 0.000 0.526 69 P HA 0.121 4.911 4.420 0.617 0.000 0.230 69 P C -1.945 175.466 177.300 0.185 0.000 1.791 69 P CA 0.445 63.740 63.100 0.325 0.000 1.020 69 P CB -1.798 29.984 31.700 0.136 0.000 1.977 70 A N 1.299 124.221 122.820 0.169 0.000 1.780 70 A HA 0.143 4.516 4.320 0.087 0.000 0.208 70 A C 0.051 177.687 177.584 0.087 0.000 1.761 70 A CA 0.497 52.591 52.037 0.095 0.000 1.183 70 A CB 1.534 20.568 19.000 0.057 0.000 1.162 70 A HN -0.043 8.159 8.150 0.185 0.059 0.472 71 Q N 0.372 120.209 119.800 0.062 0.000 2.454 71 Q HA 0.202 4.566 4.340 0.040 0.000 0.247 71 Q C -2.256 173.800 176.000 0.094 0.000 1.028 71 Q CA -1.516 54.313 55.803 0.043 0.000 0.910 71 Q CB -0.092 28.637 28.738 -0.015 0.000 1.276 71 Q HN -0.073 8.218 8.270 0.036 0.000 0.489 72 P HA 0.041 4.538 4.420 0.129 0.000 0.277 72 P C -0.915 176.491 177.300 0.175 0.000 1.240 72 P CA -0.379 62.794 63.100 0.122 0.000 0.798 72 P CB 0.851 32.608 31.700 0.094 0.000 0.979 73 A N 2.111 125.074 122.820 0.238 0.000 1.917 73 A HA -0.358 4.183 4.320 0.368 0.000 0.219 73 A C 1.722 179.590 177.584 0.474 0.000 1.182 73 A CA 3.842 56.132 52.037 0.422 0.000 0.633 73 A CB -0.233 19.067 19.000 0.500 0.000 0.819 73 A HN 0.379 8.651 8.150 0.203 0.000 0.448 74 G N -2.817 106.149 108.800 0.276 0.000 2.446 74 G HA2 -0.446 3.637 3.960 0.204 0.000 0.217 74 G HA3 -0.446 3.594 3.960 0.133 0.000 0.217 74 G C 0.955 175.979 174.900 0.206 0.000 1.168 74 G CA 2.322 47.545 45.100 0.205 0.000 0.771 74 G HN -0.355 8.054 8.290 0.213 0.008 0.551 75 N N 1.116 119.903 118.700 0.146 0.000 2.244 75 N HA -0.110 4.666 4.740 0.060 0.000 0.183 75 N C 2.153 177.703 175.510 0.066 0.000 1.016 75 N CA 2.701 55.797 53.050 0.076 0.000 0.866 75 N CB -0.029 38.476 38.487 0.030 0.000 0.980 75 N HN -0.854 7.607 8.380 0.134 0.000 0.430 76 I N 0.541 121.194 120.570 0.137 0.000 2.226 76 I HA -0.400 3.811 4.170 0.068 0.000 0.245 76 I C 1.979 178.283 176.117 0.312 0.000 1.100 76 I CA 3.349 64.731 61.300 0.136 0.000 1.374 76 I CB -0.977 36.993 38.000 -0.051 0.000 1.057 76 I HN 0.314 8.550 8.210 0.175 0.079 0.413 77 F N 1.061 121.246 119.950 0.392 0.000 2.187 77 F HA -0.162 4.775 4.527 0.394 -0.174 0.295 77 F C 2.570 178.430 175.800 0.100 0.000 1.091 77 F CA 3.392 61.576 58.000 0.306 0.000 1.308 77 F CB 0.623 39.726 39.000 0.173 0.000 1.030 77 F HN -0.335 8.372 8.300 0.679 0.000 0.487 78 L N -1.747 119.656 121.223 0.300 0.000 2.083 78 L HA -0.431 4.031 4.340 0.203 0.000 0.209 78 L C 1.780 178.639 176.870 -0.018 0.000 1.083 78 L CA 2.973 57.898 54.840 0.142 0.000 0.752 78 L CB -0.162 41.950 42.059 0.089 0.000 0.899 78 L HN -0.176 8.244 8.230 0.316 0.000 0.433 79 K N -2.311 117.999 120.400 -0.150 0.000 2.078 79 K HA -0.128 4.052 4.320 -0.234 0.000 0.203 79 K C 1.641 177.976 176.600 -0.441 0.000 1.043 79 K CA 2.298 58.364 56.287 -0.369 0.000 0.960 79 K CB 0.698 32.820 32.500 -0.629 0.000 0.761 79 K HN 0.068 8.135 8.250 -0.115 0.115 0.448 80 H N -4.445 114.573 119.070 -0.086 0.000 2.316 80 H HA 0.115 4.606 4.556 -0.109 0.000 0.314 80 H C 1.025 176.216 175.328 -0.228 0.000 1.057 80 H CA 1.176 57.147 56.048 -0.129 0.000 1.402 80 H CB 2.573 32.255 29.762 -0.134 0.000 1.443 80 H HN -0.172 7.702 8.280 -0.506 0.103 0.559 81 G N -1.696 106.946 108.800 -0.263 0.000 2.390 81 G HA2 -0.169 2.803 3.960 -1.890 0.000 0.202 81 G HA3 -0.169 3.360 3.960 -0.718 0.000 0.202 81 G C -0.530 173.761 174.900 -1.014 0.000 1.210 81 G CA -0.212 44.261 45.100 -1.045 0.000 1.271 81 G HN -0.164 8.090 8.290 -0.060 0.000 0.543 82 S N 2.346 117.673 115.700 -0.621 0.000 2.613 82 S HA 0.069 4.641 4.470 0.170 0.000 0.235 82 S C -0.607 174.027 174.600 0.058 0.000 1.073 82 S CA -0.467 57.691 58.200 -0.071 0.000 0.899 82 S CB 0.912 64.152 63.200 0.067 0.000 0.818 82 S HN 0.250 8.238 8.310 -0.536 0.000 0.484 83 E N 3.577 123.763 120.200 -0.024 0.000 2.159 83 E HA -0.101 4.259 4.350 0.016 0.000 0.272 83 E C -1.608 175.009 176.600 0.029 0.000 1.138 83 E CA 0.919 57.321 56.400 0.003 0.000 0.915 83 E CB -0.969 28.713 29.700 -0.031 0.000 1.028 83 E HN -0.143 8.159 8.360 -0.097 0.000 0.423 84 L N 4.725 125.992 121.223 0.073 0.000 2.341 84 L HA 0.534 4.956 4.340 0.010 -0.076 0.254 84 L C -1.628 175.285 176.870 0.073 0.000 1.040 84 L CA -0.859 54.019 54.840 0.063 0.000 0.837 84 L CB 4.956 47.086 42.059 0.118 0.000 1.425 84 L HN 0.587 8.878 8.230 0.101 0.000 0.414 85 R N -1.463 119.061 120.500 0.040 0.000 2.750 85 R HA 0.518 5.009 4.340 0.040 -0.127 0.281 85 R C -1.996 174.305 176.300 0.002 0.000 0.972 85 R CA -1.625 54.486 56.100 0.019 0.000 0.912 85 R CB 4.431 34.723 30.300 -0.013 0.000 1.187 85 R HN 0.835 8.999 8.270 0.014 0.114 0.464 86 L N 3.269 124.454 121.223 -0.062 0.000 2.287 86 L HA 0.450 4.900 4.340 -0.021 -0.122 0.287 86 L C -1.726 175.066 176.870 -0.130 0.000 1.022 86 L CA -0.875 53.907 54.840 -0.097 0.000 0.814 86 L CB 2.561 44.495 42.059 -0.208 0.000 1.217 86 L HN 0.349 8.415 8.230 -0.107 0.100 0.420 87 I N 0.223 120.748 120.570 -0.075 0.000 2.603 87 I HA 0.733 4.848 4.170 -0.091 0.000 0.300 87 I C -2.407 173.677 176.117 -0.055 0.000 1.017 87 I CA -4.007 57.251 61.300 -0.070 0.000 1.098 87 I CB 2.081 40.053 38.000 -0.047 0.000 1.279 87 I HN 0.861 9.046 8.210 -0.042 0.000 0.437 88 P HA 0.133 4.531 4.420 -0.038 0.000 0.252 88 P C -1.088 176.197 177.300 -0.025 0.000 1.727 88 P CA -0.941 62.136 63.100 -0.039 0.000 1.134 88 P CB -1.393 30.283 31.700 -0.041 0.000 1.876 89 R N 3.185 123.673 120.500 -0.018 0.000 2.235 89 R HA 0.046 4.378 4.340 -0.013 0.000 0.338 89 R C -1.363 174.932 176.300 -0.008 0.000 1.087 89 R CA -0.633 55.460 56.100 -0.011 0.000 0.948 89 R CB 0.833 31.129 30.300 -0.006 0.000 1.099 89 R HN -0.493 7.766 8.270 -0.018 0.000 0.483 90 D N 6.163 126.559 120.400 -0.007 0.000 2.339 90 D HA 0.017 4.654 4.640 -0.005 0.000 0.241 90 D C -0.983 175.317 176.300 0.001 0.000 1.183 90 D CA 0.962 54.960 54.000 -0.003 0.000 0.859 90 D CB 0.863 41.662 40.800 -0.002 0.000 1.067 90 D HN 0.076 8.442 8.370 -0.008 0.000 0.484 91 R N 2.120 122.621 120.500 0.001 0.000 2.807 91 R HA 0.355 4.699 4.340 0.006 0.000 0.276 91 R C -0.658 175.647 176.300 0.008 0.000 0.979 91 R CA -0.829 55.274 56.100 0.005 0.000 0.928 91 R CB 1.756 32.059 30.300 0.005 0.000 1.191 91 R HN -0.107 8.162 8.270 -0.001 0.000 0.471 92 V N -0.136 119.786 119.914 0.013 0.000 4.923 92 V HA -0.214 3.921 4.120 0.024 0.000 0.378 92 V C 0.539 176.653 176.094 0.033 0.000 0.678 92 V CA 0.266 62.579 62.300 0.021 0.000 1.503 92 V CB -0.303 31.529 31.823 0.015 0.000 1.812 92 V HN 0.592 8.789 8.190 0.013 0.000 0.469 93 G N 3.245 112.071 108.800 0.044 0.000 2.305 93 G HA2 -0.150 3.845 3.960 0.058 0.000 0.281 93 G HA3 -0.150 3.847 3.960 0.061 0.000 0.281 93 G C -0.453 174.534 174.900 0.145 0.000 1.085 93 G CA 0.927 46.069 45.100 0.070 0.000 1.211 93 G HN 0.427 8.739 8.290 0.036 0.000 0.421 94 H N 0.000 119.071 119.070 0.002 0.000 2.539 94 H HA 0.000 4.557 4.556 0.002 0.000 0.296 94 H CA 0.000 56.049 56.048 0.002 0.000 1.023 94 H CB 0.000 29.763 29.762 0.002 0.000 1.292 94 H HN 0.000 8.322 8.280 0.069 0.000 0.496