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 1g4f_18_A DATA FIRST_RESID 1 DATA SEQUENCE TKAScKLPVK KATVVYQGER VKIQEKFKNG MLHGDKVSFF cKNKEKKcSY DATA SEQUENCE TEDAQcIDGT IEVPKcFKEH SSLAFWKTDA SDVKPc 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 T HA 0.000 4.270 4.350 -0.133 0.000 0.228 1 T C 0.000 174.492 174.700 -0.347 0.000 1.109 1 T CA 0.000 62.003 62.100 -0.161 0.000 1.349 1 T CB 0.000 68.801 68.868 -0.112 0.000 0.612 2 K N 1.678 121.859 120.400 -0.364 0.000 2.865 2 K HA 0.169 3.570 4.320 -1.532 0.000 0.215 2 K C -1.461 174.982 176.600 -0.261 0.000 1.120 2 K CA 0.080 55.961 56.287 -0.677 0.000 1.037 2 K CB 1.292 33.553 32.500 -0.398 0.000 1.233 2 K HN -0.268 7.851 8.250 -0.218 0.000 0.577 3 A N 1.727 124.441 122.820 -0.177 0.000 2.316 3 A HA 0.203 4.503 4.320 -0.033 0.000 0.284 3 A C 0.542 178.151 177.584 0.042 0.000 1.115 3 A CA -0.956 51.060 52.037 -0.036 0.000 0.812 3 A CB 1.021 20.002 19.000 -0.033 0.000 1.064 3 A HN -0.016 7.991 8.150 -0.238 0.000 0.489 4 S N 0.091 115.808 115.700 0.029 0.000 2.629 4 S HA -0.046 4.447 4.470 0.031 -0.004 0.250 4 S C -0.084 174.509 174.600 -0.012 0.000 1.318 4 S CA 1.513 59.723 58.200 0.017 0.000 0.970 4 S CB 0.901 64.107 63.200 0.010 0.000 0.996 4 S HN 0.182 8.501 8.310 0.016 0.000 0.563 5 c N -3.474 115.089 118.600 -0.062 0.000 3.017 5 c HA 0.298 4.840 4.570 -0.048 0.000 0.380 5 c C -1.251 172.806 174.090 -0.055 0.000 1.583 5 c CA -1.264 55.020 56.329 -0.075 0.000 1.616 5 c CB 3.108 45.528 42.510 -0.149 0.000 2.145 5 c HN 0.619 8.760 8.230 -0.087 0.037 0.466 6 K N 0.775 121.145 120.400 -0.050 0.000 2.572 6 K HA 0.278 4.592 4.320 -0.009 0.000 0.244 6 K C -1.046 175.542 176.600 -0.019 0.000 0.965 6 K CA -1.424 54.850 56.287 -0.023 0.000 0.943 6 K CB 0.553 33.042 32.500 -0.017 0.000 1.154 6 K HN 0.171 8.384 8.250 -0.062 0.000 0.447 7 L N 1.906 123.132 121.223 0.005 0.000 2.919 7 L HA -0.014 4.342 4.340 0.027 0.000 0.289 7 L C -0.738 176.144 176.870 0.019 0.000 1.050 7 L CA 0.125 54.983 54.840 0.031 0.000 1.071 7 L CB -1.656 40.448 42.059 0.075 0.000 1.499 7 L HN 0.309 8.550 8.230 0.018 0.000 0.443 8 P HA -0.061 4.348 4.420 -0.018 0.000 0.216 8 P C -0.586 176.719 177.300 0.008 0.000 1.153 8 P CA 1.046 64.133 63.100 -0.022 0.000 0.848 8 P CB 0.322 31.975 31.700 -0.078 0.000 0.787 9 V N -3.340 116.594 119.914 0.034 0.000 3.193 9 V HA 0.272 4.443 4.120 0.084 0.000 0.320 9 V C -0.891 175.264 176.094 0.102 0.000 1.112 9 V CA -1.682 60.671 62.300 0.089 0.000 1.026 9 V CB 2.833 34.745 31.823 0.150 0.000 1.128 9 V HN -0.772 7.437 8.190 0.030 0.000 0.452 10 K N -2.697 117.771 120.400 0.113 0.000 2.506 10 K HA 0.102 4.477 4.320 0.093 0.000 0.204 10 K C -1.145 175.521 176.600 0.111 0.000 1.045 10 K CA 0.166 56.513 56.287 0.099 0.000 1.074 10 K CB 0.311 32.859 32.500 0.079 0.000 0.842 10 K HN 0.246 8.571 8.250 0.125 0.000 0.514 11 K N -1.430 119.056 120.400 0.144 0.000 3.066 11 K HA 0.004 4.396 4.320 0.118 0.000 0.168 11 K C -1.921 174.794 176.600 0.192 0.000 1.076 11 K CA -0.270 56.103 56.287 0.143 0.000 1.082 11 K CB 0.836 33.414 32.500 0.129 0.000 0.700 11 K HN -0.559 7.733 8.250 0.171 0.060 0.403 12 A N -0.090 122.868 122.820 0.230 0.000 2.309 12 A HA 0.149 4.712 4.320 0.405 0.000 0.298 12 A C -1.291 176.412 177.584 0.198 0.000 1.165 12 A CA -0.531 51.701 52.037 0.325 0.000 0.821 12 A CB 1.794 21.041 19.000 0.411 0.000 1.102 12 A HN -0.347 7.922 8.150 0.199 0.000 0.500 13 T N 5.402 120.079 114.554 0.204 0.000 2.929 13 T HA 0.486 5.075 4.350 0.097 -0.181 0.331 13 T C -0.507 174.212 174.700 0.032 0.000 1.120 13 T CA -1.077 61.109 62.100 0.144 0.000 0.973 13 T CB -0.670 68.329 68.868 0.218 0.000 1.036 13 T HN 0.210 8.622 8.240 0.286 0.000 0.502 14 V N 3.368 123.178 119.914 -0.175 0.000 3.234 14 V HA 1.007 4.885 4.120 -0.681 -0.167 0.317 14 V C -2.047 173.883 176.094 -0.274 0.000 1.081 14 V CA -3.751 58.264 62.300 -0.475 0.000 1.037 14 V CB 1.796 33.227 31.823 -0.652 0.000 1.148 14 V HN 0.131 8.256 8.190 -0.109 0.000 0.453 15 V N 0.117 119.829 119.914 -0.337 0.000 2.349 15 V HA 0.594 4.891 4.120 -0.049 -0.206 0.284 15 V C 0.190 176.279 176.094 -0.009 0.000 1.014 15 V CA -1.930 60.278 62.300 -0.155 0.000 0.826 15 V CB -0.263 31.387 31.823 -0.289 0.000 1.009 15 V HN -0.067 7.842 8.190 -0.450 0.011 0.431 16 Y N 8.755 129.020 120.300 -0.059 0.000 2.986 16 Y HA 0.147 4.861 4.550 0.004 -0.162 0.509 16 Y C 0.585 176.478 175.900 -0.012 0.000 1.480 16 Y CA -1.344 56.750 58.100 -0.011 0.000 2.137 16 Y CB 1.666 40.132 38.460 0.010 0.000 1.765 16 Y HN -0.034 8.349 8.280 0.173 0.000 0.675 17 Q N 1.410 121.283 119.800 0.122 0.000 2.628 17 Q HA -0.205 4.151 4.340 0.026 0.000 0.234 17 Q C 0.253 176.257 176.000 0.007 0.000 1.348 17 Q CA 1.279 57.065 55.803 -0.029 0.000 0.865 17 Q CB -1.828 26.778 28.738 -0.221 0.000 1.671 17 Q HN 0.229 8.357 8.270 -0.237 0.000 0.552 18 G N 2.743 111.569 108.800 0.044 0.000 2.321 18 G HA2 -0.465 3.522 3.960 0.045 0.000 0.287 18 G HA3 -0.465 3.510 3.960 0.026 0.000 0.287 18 G C -1.555 173.371 174.900 0.043 0.000 1.018 18 G CA 0.331 45.454 45.100 0.038 0.000 0.855 18 G HN 0.396 8.704 8.290 0.065 0.021 0.507 19 E N -1.294 118.942 120.200 0.060 0.000 2.340 19 E HA 0.200 4.583 4.350 0.055 0.000 0.273 19 E C -1.950 174.700 176.600 0.083 0.000 0.891 19 E CA -1.566 54.870 56.400 0.060 0.000 0.757 19 E CB 3.295 33.013 29.700 0.030 0.000 1.231 19 E HN -0.787 7.496 8.360 0.080 0.125 0.439 20 R N 2.240 122.795 120.500 0.092 0.000 2.428 20 R HA 0.557 5.137 4.340 0.128 -0.164 0.294 20 R C -0.253 176.084 176.300 0.062 0.000 1.000 20 R CA -0.291 55.881 56.100 0.120 0.000 0.960 20 R CB 1.007 31.412 30.300 0.175 0.000 1.076 20 R HN 0.301 8.618 8.270 0.078 0.000 0.475 21 V N -2.057 117.881 119.914 0.041 0.000 3.204 21 V HA 0.341 4.458 4.120 -0.006 0.000 0.298 21 V C -2.046 174.042 176.094 -0.010 0.000 1.328 21 V CA -1.829 60.465 62.300 -0.011 0.000 1.035 21 V CB 4.118 35.901 31.823 -0.067 0.000 1.095 21 V HN 0.454 8.674 8.190 0.051 0.000 0.442 22 K N 2.023 122.414 120.400 -0.014 0.000 2.267 22 K HA 0.511 5.099 4.320 0.052 -0.236 0.282 22 K C 1.532 178.145 176.600 0.022 0.000 1.078 22 K CA -1.928 54.373 56.287 0.024 0.000 0.903 22 K CB -0.322 32.199 32.500 0.035 0.000 1.111 22 K HN 0.276 8.508 8.250 -0.031 0.000 0.475 23 I N 6.266 126.881 120.570 0.075 0.000 2.367 23 I HA -0.570 3.797 4.170 0.328 0.000 0.256 23 I C 0.430 176.647 176.117 0.167 0.000 1.132 23 I CA 3.392 64.809 61.300 0.195 0.000 1.397 23 I CB 0.315 38.429 38.000 0.190 0.000 1.074 23 I HN 0.394 8.644 8.210 0.067 0.000 0.435 24 Q N -3.101 116.766 119.800 0.111 0.000 2.297 24 Q HA -0.228 4.176 4.340 0.106 0.000 0.204 24 Q C 1.173 177.211 176.000 0.063 0.000 0.962 24 Q CA 2.411 58.270 55.803 0.094 0.000 0.879 24 Q CB -0.173 28.617 28.738 0.087 0.000 0.947 24 Q HN 0.105 8.395 8.270 0.104 0.041 0.462 25 E N -0.315 119.902 120.200 0.027 0.000 2.290 25 E HA 0.006 4.362 4.350 0.010 0.000 0.195 25 E C 2.251 178.806 176.600 -0.075 0.000 0.938 25 E CA 1.300 57.694 56.400 -0.009 0.000 1.018 25 E CB 0.511 30.202 29.700 -0.015 0.000 1.042 25 E HN 0.589 8.772 8.360 0.022 0.190 0.483 26 K N 0.227 120.517 120.400 -0.184 0.000 2.127 26 K HA -0.237 3.897 4.320 -0.310 0.000 0.208 26 K C 1.198 177.464 176.600 -0.557 0.000 1.047 26 K CA 2.468 58.492 56.287 -0.439 0.000 0.927 26 K CB 0.028 32.128 32.500 -0.667 0.000 0.716 26 K HN -0.114 8.049 8.250 -0.145 0.000 0.450 27 F N -3.156 116.804 119.950 0.016 0.000 2.908 27 F HA 0.269 4.809 4.527 0.022 0.000 0.328 27 F C -0.353 175.456 175.800 0.015 0.000 1.211 27 F CA -2.262 55.745 58.000 0.012 0.000 1.291 27 F CB -1.083 37.908 39.000 -0.014 0.000 0.962 27 F HN -0.810 7.426 8.300 -0.082 0.015 0.505 28 K N 1.695 122.172 120.400 0.127 0.000 2.144 28 K HA -0.364 4.146 4.320 0.087 -0.137 0.209 28 K C 0.467 177.126 176.600 0.099 0.000 1.047 28 K CA 3.061 59.403 56.287 0.092 0.000 0.927 28 K CB -0.074 32.458 32.500 0.053 0.000 0.716 28 K HN -0.079 8.057 8.250 0.059 0.150 0.454 29 N N -2.301 116.469 118.700 0.117 0.000 2.558 29 N HA 0.061 4.843 4.740 0.070 0.000 0.281 29 N C -1.063 174.507 175.510 0.099 0.000 1.219 29 N CA -0.413 52.692 53.050 0.092 0.000 0.942 29 N CB 0.057 38.594 38.487 0.082 0.000 1.241 29 N HN -0.139 8.302 8.380 0.138 0.022 0.511 30 G N -1.107 107.758 108.800 0.108 0.000 2.795 30 G HA2 -0.382 3.681 3.960 0.026 0.000 0.664 30 G HA3 -0.382 3.742 3.960 0.018 -0.153 0.664 30 G C -2.592 172.312 174.900 0.006 0.000 1.381 30 G CA -0.391 44.735 45.100 0.045 0.000 0.853 30 G HN 0.003 8.236 8.290 0.127 0.133 0.545 31 M N -1.245 118.217 119.600 -0.230 0.000 2.573 31 M HA 0.134 4.109 4.480 -0.843 0.000 0.309 31 M C -0.316 175.816 176.300 -0.281 0.000 1.202 31 M CA -0.524 54.397 55.300 -0.632 0.000 0.975 31 M CB 2.620 34.624 32.600 -0.993 0.000 1.600 31 M HN -0.013 8.094 8.290 -0.193 0.068 0.479 32 L N -2.236 118.854 121.223 -0.221 0.000 2.475 32 L HA 0.097 4.449 4.340 0.020 0.000 0.253 32 L C 0.635 177.481 176.870 -0.039 0.000 1.198 32 L CA -0.602 54.221 54.840 -0.028 0.000 0.814 32 L CB 0.919 43.022 42.059 0.073 0.000 1.134 32 L HN -0.198 7.991 8.230 -0.329 -0.157 0.478 33 H N -0.552 118.490 119.070 -0.048 0.000 2.652 33 H HA -0.212 4.303 4.556 -0.068 0.000 0.349 33 H C 1.243 176.553 175.328 -0.030 0.000 1.099 33 H CA 1.766 57.786 56.048 -0.046 0.000 1.417 33 H CB 0.653 30.400 29.762 -0.025 0.000 1.457 33 H HN 0.068 8.450 8.280 0.170 0.000 0.568 34 G N 7.451 115.755 108.800 -0.826 0.000 2.168 34 G HA2 -0.476 3.240 3.960 -0.501 0.000 0.263 34 G HA3 -0.476 3.229 3.960 -0.425 0.000 0.263 34 G C 0.116 174.892 174.900 -0.207 0.000 0.977 34 G CA 0.414 45.211 45.100 -0.504 0.000 0.659 34 G HN 0.228 7.857 8.290 -0.932 0.102 0.533 35 D N 0.037 120.323 120.400 -0.191 0.000 2.362 35 D HA -0.089 4.561 4.640 0.017 0.000 0.238 35 D C -1.121 175.092 176.300 -0.146 0.000 1.212 35 D CA 1.164 55.084 54.000 -0.134 0.000 0.902 35 D CB 1.388 42.005 40.800 -0.305 0.000 1.180 35 D HN -0.807 7.345 8.370 -0.238 0.074 0.445 36 K N 0.335 120.666 120.400 -0.116 0.000 2.507 36 K HA 0.710 5.219 4.320 -0.087 -0.241 0.252 36 K C -1.524 174.969 176.600 -0.178 0.000 0.943 36 K CA -1.459 54.780 56.287 -0.080 0.000 0.808 36 K CB 2.313 34.845 32.500 0.054 0.000 1.142 36 K HN 0.215 8.418 8.250 -0.078 0.000 0.426 37 V N -0.674 119.141 119.914 -0.164 0.000 2.808 37 V HA 0.591 4.733 4.120 -0.212 -0.149 0.308 37 V C -1.459 174.528 176.094 -0.178 0.000 1.099 37 V CA -2.735 59.426 62.300 -0.230 0.000 0.920 37 V CB 3.017 34.643 31.823 -0.329 0.000 1.014 37 V HN 0.084 8.101 8.190 -0.098 0.114 0.425 38 S N 4.932 120.491 115.700 -0.236 0.000 2.565 38 S HA 0.348 5.052 4.470 0.036 -0.213 0.290 38 S C -0.663 173.698 174.600 -0.398 0.000 1.150 38 S CA -1.205 56.893 58.200 -0.170 0.000 1.058 38 S CB 1.729 64.826 63.200 -0.172 0.000 1.032 38 S HN -0.101 8.007 8.310 -0.243 0.056 0.510 39 F N 0.958 120.820 119.950 -0.147 0.000 2.450 39 F HA 0.182 4.659 4.527 -0.083 0.000 0.332 39 F C 0.286 175.963 175.800 -0.204 0.000 1.093 39 F CA -0.535 57.409 58.000 -0.094 0.000 1.003 39 F CB 2.693 41.760 39.000 0.112 0.000 1.151 39 F HN -0.011 8.420 8.300 0.329 0.066 0.474 40 F N 3.722 123.736 119.950 0.108 0.000 2.456 40 F HA 0.386 5.052 4.527 -0.093 -0.195 0.358 40 F C 0.019 175.721 175.800 -0.163 0.000 1.095 40 F CA 1.319 59.287 58.000 -0.053 0.000 1.216 40 F CB 0.490 39.464 39.000 -0.043 0.000 1.125 40 F HN 0.043 8.459 8.300 0.193 0.000 0.549 41 c N 3.876 122.329 118.600 -0.245 0.000 3.285 41 c HA 0.334 4.783 4.570 -0.202 0.000 0.320 41 c C -1.965 171.802 174.090 -0.538 0.000 1.411 41 c CA -1.551 54.505 56.329 -0.454 0.000 1.429 41 c CB 4.084 46.186 42.510 -0.680 0.000 1.812 41 c HN 0.918 8.943 8.230 -0.342 0.000 0.454 42 K N 0.108 120.362 120.400 -0.243 0.000 2.259 42 K HA 0.165 4.584 4.320 -0.001 -0.100 0.249 42 K C -1.873 174.884 176.600 0.262 0.000 0.942 42 K CA -1.427 54.858 56.287 -0.004 0.000 0.816 42 K CB 1.923 34.423 32.500 -0.001 0.000 1.155 42 K HN 0.252 8.411 8.250 -0.153 0.000 0.428 43 N N 2.101 121.008 118.700 0.344 0.000 2.400 43 N HA 0.212 5.140 4.740 0.313 0.000 0.288 43 N C -0.658 174.932 175.510 0.134 0.000 1.024 43 N CA -1.252 51.971 53.050 0.288 0.000 0.894 43 N CB 2.221 40.850 38.487 0.238 0.000 1.173 43 N HN 0.797 9.216 8.380 0.275 0.126 0.487 44 K N 3.763 124.219 120.400 0.093 0.000 2.211 44 K HA -0.075 4.276 4.320 0.053 0.000 0.201 44 K C 1.169 177.793 176.600 0.040 0.000 1.052 44 K CA 2.144 58.465 56.287 0.056 0.000 0.973 44 K CB 0.337 32.864 32.500 0.045 0.000 0.766 44 K HN 0.428 8.737 8.250 0.099 0.000 0.466 45 E N -1.699 118.521 120.200 0.033 0.000 2.152 45 E HA -0.167 4.192 4.350 0.015 0.000 0.192 45 E C 0.651 177.262 176.600 0.018 0.000 0.983 45 E CA 2.248 58.658 56.400 0.017 0.000 0.818 45 E CB 0.408 30.110 29.700 0.003 0.000 0.758 45 E HN -0.213 8.386 8.360 0.038 -0.216 0.467 46 K N -4.511 115.905 120.400 0.028 0.000 2.380 46 K HA 0.117 4.450 4.320 0.021 0.000 0.198 46 K C -0.896 175.730 176.600 0.045 0.000 1.070 46 K CA -0.647 55.658 56.287 0.030 0.000 1.040 46 K CB 1.444 33.959 32.500 0.026 0.000 0.903 46 K HN -0.811 7.687 8.250 0.037 -0.226 0.549 47 K N -3.825 116.608 120.400 0.056 0.000 3.160 47 K HA -0.357 4.083 4.320 0.055 -0.087 0.280 47 K C -1.795 174.846 176.600 0.068 0.000 1.154 47 K CA 0.698 57.018 56.287 0.055 0.000 0.822 47 K CB -3.162 29.360 32.500 0.036 0.000 1.239 47 K HN -0.265 7.844 8.250 0.059 0.177 0.489 48 c N -6.811 111.852 118.600 0.105 0.000 3.044 48 c HA 0.534 5.154 4.570 0.085 0.000 0.315 48 c C -0.904 173.310 174.090 0.206 0.000 1.320 48 c CA -2.865 53.538 56.329 0.123 0.000 1.582 48 c CB 3.451 46.030 42.510 0.115 0.000 2.039 48 c HN -0.834 7.448 8.230 0.122 0.022 0.466 49 S N -0.358 115.445 115.700 0.171 0.000 2.722 49 S HA 0.904 5.545 4.470 0.081 -0.123 0.292 49 S C -1.063 173.715 174.600 0.297 0.000 1.135 49 S CA -1.479 56.804 58.200 0.138 0.000 1.003 49 S CB 2.545 65.759 63.200 0.022 0.000 1.067 49 S HN 0.380 8.763 8.310 0.121 0.000 0.546 50 Y N -6.450 113.962 120.300 0.186 0.000 2.788 50 Y HA 0.325 4.984 4.550 0.181 0.000 0.335 50 Y C -2.543 173.454 175.900 0.162 0.000 1.287 50 Y CA -1.475 56.726 58.100 0.169 0.000 1.068 50 Y CB 1.301 39.820 38.460 0.099 0.000 1.340 50 Y HN 0.403 8.230 8.280 -0.587 0.101 0.449 51 T N -3.425 111.253 114.554 0.207 0.000 2.895 51 T HA 0.551 5.005 4.350 -0.222 -0.237 0.283 51 T C 0.041 174.826 174.700 0.143 0.000 1.014 51 T CA -2.391 59.684 62.100 -0.043 0.000 1.037 51 T CB 1.959 70.708 68.868 -0.200 0.000 1.006 51 T HN -0.034 8.379 8.240 0.287 0.000 0.468 52 E N 3.218 123.494 120.200 0.126 0.000 2.173 52 E HA 0.132 4.606 4.350 0.207 0.000 0.249 52 E C -0.693 176.010 176.600 0.172 0.000 0.923 52 E CA -1.790 54.730 56.400 0.200 0.000 0.754 52 E CB 0.645 30.491 29.700 0.244 0.000 1.177 52 E HN 0.232 8.605 8.360 0.063 0.025 0.430 53 D N 4.277 124.737 120.400 0.101 0.000 2.601 53 D HA -0.418 4.323 4.640 0.038 -0.079 0.229 53 D C -0.808 175.556 176.300 0.107 0.000 1.140 53 D CA 2.028 56.071 54.000 0.072 0.000 0.862 53 D CB 0.345 41.173 40.800 0.047 0.000 1.192 53 D HN 0.249 8.672 8.370 0.089 0.000 0.480 54 A N 1.291 124.170 122.820 0.099 0.000 2.486 54 A HA 0.243 4.606 4.320 0.072 0.000 0.289 54 A C -2.509 175.081 177.584 0.010 0.000 1.176 54 A CA -1.360 50.736 52.037 0.098 0.000 0.757 54 A CB 4.010 23.182 19.000 0.287 0.000 1.337 54 A HN 0.274 8.354 8.150 0.053 0.102 0.423 55 Q N -1.941 117.845 119.800 -0.024 0.000 2.359 55 Q HA 0.884 5.396 4.340 -0.092 -0.227 0.274 55 Q C -1.741 174.190 176.000 -0.116 0.000 1.074 55 Q CA -1.659 54.097 55.803 -0.079 0.000 0.810 55 Q CB 4.467 33.165 28.738 -0.068 0.000 1.342 55 Q HN 0.265 8.525 8.270 -0.016 0.000 0.427 56 c N 2.719 121.214 118.600 -0.176 0.000 2.365 56 c HA 0.232 4.713 4.570 -0.150 0.000 0.349 56 c C -1.056 172.910 174.090 -0.206 0.000 1.191 56 c CA -0.265 55.951 56.329 -0.189 0.000 2.114 56 c CB 1.532 43.893 42.510 -0.249 0.000 2.367 56 c HN 0.322 8.339 8.230 -0.194 0.097 0.530 57 I N 1.750 122.262 120.570 -0.097 0.000 3.343 57 I HA 0.243 4.363 4.170 -0.084 0.000 0.315 57 I C -1.189 175.044 176.117 0.193 0.000 1.153 57 I CA -2.252 59.065 61.300 0.028 0.000 0.952 57 I CB 3.479 41.488 38.000 0.015 0.000 1.287 57 I HN 0.709 8.874 8.210 -0.075 0.000 0.472 58 D N 3.362 123.923 120.400 0.268 0.000 2.661 58 D HA -0.413 4.411 4.640 0.085 -0.134 0.283 58 D C 1.336 177.663 176.300 0.044 0.000 1.470 58 D CA 2.025 56.086 54.000 0.103 0.000 1.126 58 D CB -0.939 39.876 40.800 0.024 0.000 1.145 58 D HN 0.244 8.803 8.370 0.315 0.000 0.572 59 G N 6.348 115.167 108.800 0.032 0.000 2.309 59 G HA2 -0.462 3.625 3.960 -0.010 0.000 0.286 59 G HA3 -0.462 3.495 3.960 -0.004 0.000 0.286 59 G C -1.252 173.642 174.900 -0.012 0.000 1.002 59 G CA 0.696 45.796 45.100 -0.001 0.000 0.786 59 G HN 0.284 8.507 8.290 0.051 0.098 0.511 60 T N 1.572 116.121 114.554 -0.008 0.000 2.916 60 T HA 0.284 4.614 4.350 -0.033 0.000 0.298 60 T C -2.164 172.510 174.700 -0.044 0.000 1.031 60 T CA -0.785 61.300 62.100 -0.025 0.000 0.993 60 T CB 2.846 71.707 68.868 -0.012 0.000 1.045 60 T HN -0.128 7.916 8.240 0.012 0.203 0.454 61 I N 3.890 124.423 120.570 -0.062 0.000 2.752 61 I HA 0.261 4.386 4.170 -0.075 0.000 0.295 61 I C -2.153 173.909 176.117 -0.091 0.000 1.219 61 I CA -1.255 59.997 61.300 -0.080 0.000 1.030 61 I CB 3.260 41.202 38.000 -0.097 0.000 1.259 61 I HN 0.313 8.486 8.210 -0.061 0.000 0.423 62 E N 8.263 128.409 120.200 -0.091 0.000 2.174 62 E HA 0.352 4.638 4.350 -0.107 0.000 0.282 62 E C -0.794 175.705 176.600 -0.169 0.000 0.992 62 E CA -1.636 54.700 56.400 -0.108 0.000 0.803 62 E CB 0.728 30.383 29.700 -0.076 0.000 1.090 62 E HN 0.382 8.695 8.360 -0.079 0.000 0.396 63 V N 5.398 125.170 119.914 -0.236 0.000 2.498 63 V HA 0.098 3.879 4.120 -0.565 0.000 0.279 63 V C -1.497 174.416 176.094 -0.302 0.000 1.048 63 V CA -3.538 58.510 62.300 -0.420 0.000 0.967 63 V CB -0.165 31.356 31.823 -0.503 0.000 0.988 63 V HN 0.099 8.171 8.190 -0.198 0.000 0.473 64 P HA 0.118 4.488 4.420 -0.083 0.000 0.267 64 P C 0.762 178.026 177.300 -0.060 0.000 1.209 64 P CA -0.590 62.426 63.100 -0.140 0.000 0.763 64 P CB 0.601 32.244 31.700 -0.096 0.000 0.816 65 K N 1.810 122.202 120.400 -0.014 0.000 2.228 65 K HA -0.370 3.962 4.320 0.020 0.000 0.205 65 K C 0.634 177.270 176.600 0.059 0.000 1.045 65 K CA 2.714 59.015 56.287 0.023 0.000 0.931 65 K CB -0.503 32.010 32.500 0.022 0.000 0.727 65 K HN 0.419 8.658 8.250 -0.018 0.000 0.458 66 c N -2.937 115.707 118.600 0.073 0.000 2.419 66 c HA -0.164 4.459 4.570 0.087 0.000 0.281 66 c C 0.964 175.097 174.090 0.072 0.000 1.336 66 c CA 0.457 56.840 56.329 0.091 0.000 1.770 66 c CB -1.528 41.066 42.510 0.141 0.000 1.929 66 c HN -0.027 8.196 8.230 0.063 0.045 0.509 67 F N 1.319 121.214 119.950 -0.092 0.000 2.587 67 F HA -0.208 4.299 4.527 -0.035 0.000 0.327 67 F C -1.452 174.325 175.800 -0.038 0.000 1.232 67 F CA 1.947 59.888 58.000 -0.098 0.000 1.353 67 F CB 1.150 39.984 39.000 -0.277 0.000 1.156 67 F HN -0.185 8.053 8.300 0.144 0.148 0.599 68 K N -0.537 119.343 120.400 -0.866 0.000 2.664 68 K HA 0.115 4.396 4.320 -0.066 0.000 0.298 68 K C -1.585 174.741 176.600 -0.457 0.000 1.152 68 K CA -0.518 55.548 56.287 -0.368 0.000 1.038 68 K CB 0.544 32.907 32.500 -0.229 0.000 1.342 68 K HN -0.469 6.468 8.250 -2.188 0.000 0.496 69 E N 1.451 121.598 120.200 -0.089 0.000 2.265 69 E HA -0.236 4.120 4.350 0.010 0.000 0.196 69 E C -0.875 175.767 176.600 0.071 0.000 0.996 69 E CA 1.230 57.664 56.400 0.057 0.000 0.832 69 E CB 0.158 29.994 29.700 0.228 0.000 0.756 69 E HN 0.460 8.896 8.360 0.127 0.000 0.491 70 H N -1.062 117.970 119.070 -0.064 0.000 2.469 70 H HA 0.135 4.666 4.556 -0.042 0.000 0.342 70 H C -1.044 174.241 175.328 -0.072 0.000 1.115 70 H CA -0.656 55.361 56.048 -0.051 0.000 1.204 70 H CB 1.159 30.904 29.762 -0.027 0.000 1.492 70 H HN -0.416 7.879 8.280 0.098 0.044 0.499 71 S N 6.018 121.416 115.700 -0.503 0.000 4.640 71 S HA 0.146 4.399 4.470 -0.362 0.000 0.157 71 S C -1.246 173.085 174.600 -0.448 0.000 0.963 71 S CA 0.188 58.144 58.200 -0.407 0.000 1.235 71 S CB 1.540 64.612 63.200 -0.214 0.000 1.848 71 S HN 0.330 8.388 8.310 -0.420 0.000 0.751 72 S N -0.637 114.899 115.700 -0.274 0.000 5.096 72 S HA 0.091 4.435 4.470 -0.210 0.000 0.162 72 S C -1.060 173.472 174.600 -0.113 0.000 1.106 72 S CA 1.008 59.099 58.200 -0.182 0.000 1.330 72 S CB 0.776 63.905 63.200 -0.119 0.000 1.881 72 S HN -0.000 8.187 8.310 -0.205 0.000 0.584 73 L N -0.653 120.520 121.223 -0.084 0.000 2.223 73 L HA 0.427 4.700 4.340 -0.112 0.000 0.243 73 L C -0.764 176.033 176.870 -0.122 0.000 1.105 73 L CA -0.518 54.271 54.840 -0.084 0.000 0.943 73 L CB 1.868 43.927 42.059 0.000 0.000 1.542 73 L HN -0.303 7.884 8.230 -0.071 0.000 0.437 74 A N 0.835 123.490 122.820 -0.275 0.000 1.843 74 A HA 0.027 4.213 4.320 -0.225 0.000 0.213 74 A C -0.173 177.195 177.584 -0.360 0.000 1.239 74 A CA 2.058 53.804 52.037 -0.485 0.000 0.606 74 A CB 0.254 18.564 19.000 -1.149 0.000 0.903 74 A HN 0.137 8.123 8.150 -0.274 0.000 0.455 75 F N -8.008 112.024 119.950 0.136 0.000 2.735 75 F HA 0.256 4.771 4.527 -0.020 0.000 0.308 75 F C 0.272 176.031 175.800 -0.069 0.000 1.112 75 F CA -1.572 56.415 58.000 -0.021 0.000 1.235 75 F CB -0.089 38.832 39.000 -0.131 0.000 1.027 75 F HN -0.542 6.879 8.300 -1.465 0.000 0.528 76 W N 0.702 121.969 121.300 -0.054 0.000 2.640 76 W HA -0.004 4.684 4.660 0.046 0.000 0.268 76 W C -0.328 176.177 176.519 -0.023 0.000 1.263 76 W CA 1.318 58.654 57.345 -0.015 0.000 1.344 76 W CB 0.733 30.150 29.460 -0.071 0.000 1.093 76 W HN -0.491 7.754 8.180 0.210 0.061 0.603 77 K N -1.577 118.917 120.400 0.156 0.000 2.376 77 K HA 0.263 4.627 4.320 0.073 0.000 0.257 77 K C -0.815 175.799 176.600 0.023 0.000 0.939 77 K CA -1.157 55.171 56.287 0.069 0.000 0.809 77 K CB 2.149 34.671 32.500 0.037 0.000 1.121 77 K HN -0.451 7.882 8.250 0.138 0.000 0.425 78 T N 5.933 120.491 114.554 0.007 0.000 2.759 78 T HA -0.166 4.174 4.350 -0.018 0.000 0.273 78 T C -0.662 174.018 174.700 -0.033 0.000 0.938 78 T CA 1.055 63.145 62.100 -0.017 0.000 1.197 78 T CB 0.020 68.875 68.868 -0.021 0.000 0.887 78 T HN 0.210 8.458 8.240 0.013 0.000 0.540 79 D N 6.324 126.699 120.400 -0.043 0.000 2.411 79 D HA 0.015 4.618 4.640 -0.061 0.000 0.251 79 D C 1.062 177.317 176.300 -0.075 0.000 1.201 79 D CA -0.260 53.704 54.000 -0.060 0.000 0.996 79 D CB 2.631 43.396 40.800 -0.059 0.000 1.101 79 D HN -0.331 8.018 8.370 -0.034 0.000 0.504 80 A N 0.748 123.524 122.820 -0.073 0.000 1.892 80 A HA -0.338 3.936 4.320 -0.076 0.000 0.218 80 A C 1.608 179.128 177.584 -0.105 0.000 1.188 80 A CA 3.482 55.478 52.037 -0.069 0.000 0.631 80 A CB -0.231 18.735 19.000 -0.055 0.000 0.822 80 A HN 0.592 8.696 8.150 -0.077 0.000 0.447 81 S N -3.527 112.131 115.700 -0.070 0.000 2.465 81 S HA -0.228 4.033 4.470 -0.348 0.000 0.241 81 S C 0.106 174.454 174.600 -0.419 0.000 1.000 81 S CA 2.060 60.126 58.200 -0.224 0.000 0.964 81 S CB -0.311 62.885 63.200 -0.007 0.000 0.763 81 S HN 0.255 8.552 8.310 -0.023 0.000 0.512 82 D N -0.682 119.566 120.400 -0.254 0.000 2.623 82 D HA 0.213 4.694 4.640 -0.264 0.000 0.252 82 D C -1.207 174.990 176.300 -0.171 0.000 1.294 82 D CA -0.122 53.752 54.000 -0.212 0.000 0.824 82 D CB 1.540 42.274 40.800 -0.110 0.000 1.070 82 D HN -0.014 8.040 8.370 -0.173 0.212 0.487 83 V N 0.154 119.952 119.914 -0.192 0.000 2.881 83 V HA 0.131 4.204 4.120 -0.078 0.000 0.316 83 V C -1.054 174.983 176.094 -0.094 0.000 1.070 83 V CA -2.094 60.143 62.300 -0.105 0.000 0.976 83 V CB 2.403 34.186 31.823 -0.066 0.000 1.038 83 V HN -0.182 7.702 8.190 -0.272 0.142 0.446 84 K N 4.585 124.961 120.400 -0.039 0.000 2.276 84 K HA 0.245 4.548 4.320 -0.028 0.000 0.283 84 K C -1.535 175.088 176.600 0.039 0.000 1.044 84 K CA -2.984 53.297 56.287 -0.010 0.000 0.944 84 K CB 0.635 33.134 32.500 -0.002 0.000 1.012 84 K HN 0.141 8.374 8.250 -0.028 0.000 0.472 85 P HA 0.044 4.751 4.420 0.172 -0.183 0.268 85 P C 0.529 177.892 177.300 0.105 0.000 1.204 85 P CA -0.784 62.393 63.100 0.128 0.000 0.768 85 P CB 0.135 31.921 31.700 0.143 0.000 0.842 86 c N 0.000 118.676 118.600 0.126 0.000 2.653 86 c HA 0.000 4.615 4.570 0.075 0.000 0.325 86 c CA 0.000 56.381 56.329 0.087 0.000 1.963 86 c CB 0.000 42.563 42.510 0.088 0.000 2.134 86 c HN 0.000 8.337 8.230 0.178 0.000 0.568