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 2jra_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMTASDRLGA DPTQAASSPG GARAVSIVGN QIDSRELFTV DREIVIAHGD DATA SEQUENCE DRYRLRLTSQ NKLILTK 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 M N 2.931 122.531 119.600 -0.000 0.000 4.040 2 M HA -0.078 4.402 4.480 -0.000 0.000 0.157 2 M C -1.367 174.933 176.300 -0.000 0.000 1.531 2 M CA 0.077 55.376 55.300 -0.000 0.000 1.095 2 M CB 0.646 33.246 32.600 -0.000 0.000 1.346 2 M HN -0.067 8.223 8.290 -0.000 0.000 0.199 3 T N 5.537 120.091 114.554 -0.000 0.000 3.842 3 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 3 T C -0.918 173.782 174.700 -0.000 0.000 1.173 3 T CA -0.412 61.688 62.100 -0.000 0.000 1.142 3 T CB -0.464 68.404 68.868 -0.000 0.000 1.191 3 T HN 0.202 8.442 8.240 -0.000 0.000 0.895 4 A N 5.736 128.556 122.820 -0.000 0.000 2.404 4 A HA 0.124 4.444 4.320 -0.000 0.000 0.273 4 A C -0.200 177.383 177.584 -0.000 0.000 1.144 4 A CA -0.195 51.842 52.037 -0.000 0.000 0.806 4 A CB 0.501 19.500 19.000 -0.000 0.000 1.080 4 A HN -0.255 7.870 8.150 -0.000 0.026 0.509 5 S N 3.497 119.197 115.700 -0.000 0.000 3.065 5 S HA -0.009 4.461 4.470 -0.000 0.000 0.311 5 S C -0.748 173.852 174.600 -0.000 0.000 1.204 5 S CA 0.385 58.585 58.200 -0.000 0.000 1.040 5 S CB -0.702 62.498 63.200 -0.000 0.000 1.436 5 S HN 0.483 8.793 8.310 -0.000 0.000 0.532 6 D N 5.408 125.808 120.400 -0.000 0.000 2.474 6 D HA 0.168 4.807 4.640 -0.000 0.000 0.213 6 D C -1.415 174.885 176.300 -0.000 0.000 1.120 6 D CA 0.523 54.523 54.000 -0.000 0.000 0.836 6 D CB 1.033 41.833 40.800 -0.000 0.000 1.019 6 D HN -0.101 8.246 8.370 -0.000 0.023 0.507 7 R N 1.728 122.228 120.500 -0.000 0.000 2.358 7 R HA 0.239 4.579 4.340 -0.000 0.000 0.309 7 R C -1.585 174.715 176.300 -0.000 0.000 1.026 7 R CA -0.184 55.916 56.100 -0.000 0.000 0.909 7 R CB -0.223 30.076 30.300 -0.000 0.000 1.153 7 R HN -0.060 8.210 8.270 -0.000 0.000 0.515 8 L N 0.951 122.174 121.223 -0.000 0.000 2.611 8 L HA 0.401 4.741 4.340 -0.000 0.000 0.260 8 L C 0.272 177.141 176.870 -0.000 0.000 0.924 8 L CA -0.350 54.490 54.840 -0.000 0.000 0.901 8 L CB 1.642 43.701 42.059 -0.000 0.000 1.369 8 L HN 0.297 8.527 8.230 -0.000 0.000 0.415 9 G N 1.176 109.976 108.800 -0.000 0.000 3.343 9 G HA2 0.160 4.120 3.960 -0.000 0.000 0.264 9 G HA3 0.160 4.120 3.960 -0.000 0.000 0.264 9 G C -0.850 174.050 174.900 -0.000 0.000 0.884 9 G CA -0.423 44.677 45.100 -0.000 0.000 1.916 9 G HN 0.439 8.729 8.290 -0.000 0.000 0.618 10 A N 0.515 123.335 122.820 -0.000 0.000 2.019 10 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 10 A C 0.335 177.919 177.584 -0.000 0.000 1.164 10 A CA 0.924 52.961 52.037 -0.000 0.000 0.644 10 A CB 0.200 19.199 19.000 -0.000 0.000 0.805 10 A HN -0.534 7.560 8.150 -0.000 0.056 0.449 11 D N 0.105 120.505 120.400 -0.000 0.000 2.434 11 D HA -0.002 4.638 4.640 -0.000 0.000 0.252 11 D C -1.020 175.280 176.300 -0.000 0.000 1.185 11 D CA -0.921 53.079 54.000 -0.000 0.000 0.886 11 D CB 0.596 41.396 40.800 -0.000 0.000 1.148 11 D HN -0.150 8.185 8.370 -0.000 0.035 0.483 12 P HA -0.021 4.399 4.420 0.000 0.000 0.221 12 P C -0.157 177.143 177.300 0.000 0.000 1.150 12 P CA 0.749 63.849 63.100 0.000 0.000 0.800 12 P CB 0.698 32.398 31.700 0.000 0.000 0.787 13 T N -3.430 111.125 114.554 0.000 0.000 2.658 13 T HA 0.057 4.407 4.350 0.000 0.000 0.306 13 T C -2.017 172.683 174.700 0.000 0.000 1.544 13 T CA -0.429 61.671 62.100 0.000 0.000 0.991 13 T CB 0.537 69.405 68.868 0.000 0.000 1.774 13 T HN -0.707 7.500 8.240 0.000 0.034 0.479 14 Q N 1.874 121.674 119.800 0.000 0.000 2.771 14 Q HA 0.213 4.553 4.340 0.000 0.000 0.247 14 Q C -1.492 174.508 176.000 0.000 0.000 0.986 14 Q CA -0.342 55.461 55.803 0.000 0.000 0.713 14 Q CB 0.610 29.348 28.738 0.000 0.000 1.241 14 Q HN 0.238 8.508 8.270 0.000 0.000 0.488 15 A N 4.446 127.266 122.820 0.000 0.000 2.376 15 A HA 0.145 4.465 4.320 0.000 0.000 0.298 15 A C -0.689 176.895 177.584 0.000 0.000 1.271 15 A CA -0.376 51.661 52.037 0.000 0.000 0.926 15 A CB 0.163 19.163 19.000 0.000 0.000 1.141 15 A HN 0.386 8.536 8.150 0.000 0.000 0.539 16 A N 4.653 127.473 122.820 0.000 0.000 2.770 16 A HA -0.041 4.279 4.320 0.000 0.000 0.292 16 A C -0.357 177.227 177.584 0.000 0.000 1.604 16 A CA 0.022 52.059 52.037 0.000 0.000 1.271 16 A CB -0.317 18.684 19.000 0.000 0.000 1.075 16 A HN 0.450 8.601 8.150 0.000 0.000 0.573 17 S N 4.513 120.213 115.700 0.000 0.000 3.065 17 S HA 0.013 4.484 4.470 0.000 0.000 0.311 17 S C -0.854 173.746 174.600 -0.000 0.000 1.204 17 S CA 0.071 58.271 58.200 -0.000 0.000 1.040 17 S CB -0.410 62.790 63.200 -0.000 0.000 1.436 17 S HN -0.012 8.284 8.310 -0.000 0.014 0.532 18 S N 5.439 121.139 115.700 -0.000 0.000 2.577 18 S HA 0.333 4.803 4.470 -0.001 0.000 0.294 18 S C -1.608 172.992 174.600 -0.000 0.000 1.161 18 S CA -2.178 56.022 58.200 -0.000 0.000 1.143 18 S CB 0.442 63.642 63.200 -0.000 0.000 0.991 18 S HN -0.247 8.063 8.310 0.000 0.000 0.475 19 P HA 0.136 4.556 4.420 -0.001 0.000 0.249 19 P C 0.434 177.733 177.300 -0.002 0.000 1.737 19 P CA -0.462 62.637 63.100 -0.001 0.000 1.128 19 P CB -0.885 30.814 31.700 -0.002 0.000 1.942 20 G N 2.835 111.634 108.800 -0.001 0.000 2.432 20 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 20 G HA3 -0.199 3.762 3.960 0.000 0.000 0.219 20 G C 0.058 174.957 174.900 -0.002 0.000 1.135 20 G CA 1.123 46.222 45.100 -0.001 0.000 0.767 20 G HN -0.185 8.075 8.290 -0.000 0.029 0.550 21 G N -0.441 108.358 108.800 -0.002 0.000 3.279 21 G HA2 -0.014 3.944 3.960 -0.002 0.000 0.230 21 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.230 21 G C -1.075 173.821 174.900 -0.008 0.000 1.230 21 G CA -0.913 44.185 45.100 -0.003 0.000 0.891 21 G HN -0.116 8.149 8.290 -0.001 0.024 0.518 22 A N 1.291 124.107 122.820 -0.008 0.000 2.391 22 A HA 0.133 4.445 4.320 -0.014 0.000 0.316 22 A C -0.933 176.642 177.584 -0.014 0.000 1.381 22 A CA -0.268 51.763 52.037 -0.011 0.000 0.998 22 A CB 0.119 19.114 19.000 -0.009 0.000 1.147 22 A HN -0.634 7.394 8.150 -0.006 0.118 0.545 23 R N 5.086 125.574 120.500 -0.021 0.000 2.255 23 R HA 0.128 4.458 4.340 -0.017 0.000 0.326 23 R C -0.778 175.506 176.300 -0.026 0.000 0.986 23 R CA -0.598 55.488 56.100 -0.024 0.000 0.847 23 R CB 0.447 30.728 30.300 -0.033 0.000 1.111 23 R HN 0.097 8.353 8.270 -0.024 0.000 0.452 24 A N 6.446 129.253 122.820 -0.020 0.000 2.294 24 A HA 0.260 4.567 4.320 -0.022 0.000 0.316 24 A C -0.727 176.844 177.584 -0.021 0.000 1.359 24 A CA -0.719 51.306 52.037 -0.020 0.000 0.956 24 A CB 0.296 19.288 19.000 -0.014 0.000 1.155 24 A HN 0.315 8.455 8.150 -0.016 0.000 0.544 25 V N 0.064 119.962 119.914 -0.027 0.000 2.630 25 V HA 0.391 4.499 4.120 -0.021 0.000 0.305 25 V C -0.506 175.574 176.094 -0.022 0.000 1.046 25 V CA -0.971 61.312 62.300 -0.027 0.000 0.934 25 V CB 1.881 33.680 31.823 -0.041 0.000 1.003 25 V HN -0.045 8.127 8.190 -0.031 0.000 0.451 26 S N 3.588 119.278 115.700 -0.016 0.000 2.638 26 S HA 0.165 4.627 4.470 -0.014 0.000 0.298 26 S C -1.116 173.477 174.600 -0.012 0.000 1.111 26 S CA -0.527 57.665 58.200 -0.013 0.000 1.027 26 S CB 1.665 64.860 63.200 -0.009 0.000 1.064 26 S HN 0.015 8.317 8.310 -0.015 0.000 0.525 27 I N 0.919 121.482 120.570 -0.011 0.000 2.418 27 I HA 0.436 4.765 4.170 -0.010 -0.165 0.287 27 I C -0.006 176.107 176.117 -0.007 0.000 1.008 27 I CA -1.012 60.282 61.300 -0.010 0.000 1.104 27 I CB 2.341 40.334 38.000 -0.012 0.000 1.264 27 I HN 0.167 8.371 8.210 -0.010 0.000 0.438 28 V N 5.417 125.328 119.914 -0.005 0.000 2.304 28 V HA 0.322 4.440 4.120 -0.004 0.000 0.262 28 V C 0.588 176.679 176.094 -0.004 0.000 1.061 28 V CA -1.552 60.746 62.300 -0.004 0.000 0.872 28 V CB -1.171 30.651 31.823 -0.002 0.000 1.077 28 V HN 0.343 8.530 8.190 -0.005 0.000 0.480 29 G N 9.573 118.370 108.800 -0.004 0.000 5.229 29 G HA2 -0.445 3.513 3.960 -0.004 0.000 0.250 29 G HA3 -0.445 3.513 3.960 -0.004 0.000 0.250 29 G C -0.304 174.593 174.900 -0.006 0.000 1.380 29 G CA 1.368 46.465 45.100 -0.005 0.000 0.933 29 G HN 0.237 8.525 8.290 -0.005 0.000 0.731 30 N N 1.097 119.793 118.700 -0.006 0.000 2.228 30 N HA 0.003 4.738 4.740 -0.009 0.000 0.237 30 N C -1.546 173.960 175.510 -0.007 0.000 1.382 30 N CA -0.215 52.830 53.050 -0.008 0.000 0.787 30 N CB 1.426 39.907 38.487 -0.009 0.000 1.320 30 N HN 0.029 8.384 8.380 -0.005 0.021 0.507 31 Q N 0.717 120.514 119.800 -0.005 0.000 2.297 31 Q HA 0.321 4.659 4.340 -0.002 0.000 0.268 31 Q C -2.338 173.661 176.000 -0.002 0.000 1.045 31 Q CA -0.735 55.066 55.803 -0.002 0.000 0.861 31 Q CB 3.433 32.171 28.738 -0.000 0.000 1.344 31 Q HN -0.370 7.779 8.270 -0.005 0.119 0.452 32 I N 0.494 121.065 120.570 0.002 0.000 2.882 32 I HA 0.216 4.386 4.170 0.000 0.000 0.298 32 I C -2.204 173.921 176.117 0.014 0.000 1.462 32 I CA -0.539 60.762 61.300 0.002 0.000 1.000 32 I CB 2.975 40.971 38.000 -0.007 0.000 1.340 32 I HN 0.056 8.269 8.210 0.005 0.000 0.462 33 D N 5.003 125.413 120.400 0.017 0.000 2.198 33 D HA 0.239 4.901 4.640 0.037 0.000 0.245 33 D C 0.348 176.681 176.300 0.056 0.000 1.079 33 D CA -0.951 53.069 54.000 0.033 0.000 0.854 33 D CB 1.509 42.326 40.800 0.028 0.000 1.148 33 D HN 0.266 8.642 8.370 0.009 0.000 0.456 34 S N 4.638 120.399 115.700 0.101 0.000 2.383 34 S HA -0.278 4.313 4.470 0.201 0.000 0.229 34 S C 1.769 176.523 174.600 0.257 0.000 1.030 34 S CA 2.503 60.831 58.200 0.214 0.000 1.002 34 S CB 0.222 63.566 63.200 0.240 0.000 0.829 34 S HN 0.633 8.995 8.310 0.086 0.000 0.467 35 R N -1.579 119.017 120.500 0.160 0.000 2.152 35 R HA -0.280 4.184 4.340 0.207 0.000 0.232 35 R C 1.355 177.709 176.300 0.091 0.000 1.117 35 R CA 2.300 58.484 56.100 0.141 0.000 0.981 35 R CB -0.344 30.005 30.300 0.081 0.000 0.870 35 R HN -0.605 7.992 8.270 0.113 -0.260 0.451 36 E N -2.584 117.644 120.200 0.046 0.000 2.077 36 E HA -0.227 4.129 4.350 0.009 0.000 0.193 36 E C 2.734 179.310 176.600 -0.041 0.000 0.989 36 E CA 2.256 58.658 56.400 0.004 0.000 0.800 36 E CB -0.453 29.242 29.700 -0.008 0.000 0.746 36 E HN -0.606 7.910 8.360 0.051 -0.126 0.452 37 L N -1.026 120.135 121.223 -0.104 0.000 2.023 37 L HA -0.208 3.996 4.340 -0.227 0.000 0.205 37 L C 1.965 178.640 176.870 -0.326 0.000 1.073 37 L CA 2.381 57.040 54.840 -0.302 0.000 0.745 37 L CB 0.595 42.320 42.059 -0.557 0.000 0.900 37 L HN -0.694 7.410 8.230 -0.057 0.091 0.435 38 F N -5.590 114.362 119.950 0.004 0.000 2.757 38 F HA 0.292 4.905 4.527 0.006 -0.083 0.292 38 F C 1.398 177.200 175.800 0.004 0.000 1.204 38 F CA -0.866 57.137 58.000 0.004 0.000 1.417 38 F CB -1.665 37.337 39.000 0.004 0.000 1.001 38 F HN -0.130 8.189 8.300 0.031 0.000 0.508 39 T N 0.701 115.313 114.554 0.096 0.000 2.915 39 T HA -0.215 4.202 4.350 0.081 -0.018 0.269 39 T C 0.245 174.981 174.700 0.060 0.000 1.071 39 T CA 3.141 65.282 62.100 0.068 0.000 1.132 39 T CB -0.006 68.879 68.868 0.030 0.000 0.878 39 T HN -0.651 7.491 8.240 0.028 0.115 0.479 40 V N -0.082 119.866 119.914 0.057 0.000 2.785 40 V HA -0.041 4.103 4.120 0.040 0.000 0.226 40 V C 0.100 176.236 176.094 0.070 0.000 1.127 40 V CA 1.290 63.619 62.300 0.048 0.000 1.193 40 V CB 0.613 32.453 31.823 0.028 0.000 0.926 40 V HN -0.345 7.849 8.190 0.052 0.027 0.507 41 D N -0.678 119.774 120.400 0.086 0.000 2.478 41 D HA 0.175 4.864 4.640 0.082 0.000 0.263 41 D C -1.195 175.229 176.300 0.207 0.000 1.153 41 D CA -0.647 53.417 54.000 0.108 0.000 1.038 41 D CB 2.424 43.276 40.800 0.087 0.000 1.120 41 D HN -0.362 8.051 8.370 0.071 0.000 0.564 42 R N -2.082 118.531 120.500 0.188 0.000 2.586 42 R HA 0.063 4.590 4.340 0.312 0.000 0.336 42 R C -1.722 174.737 176.300 0.264 0.000 1.060 42 R CA -0.515 55.700 56.100 0.191 0.000 1.079 42 R CB 0.564 30.863 30.300 -0.001 0.000 1.317 42 R HN 0.264 8.609 8.270 0.125 0.000 0.568 43 E N -1.285 119.134 120.200 0.364 0.000 2.308 43 E HA 0.477 5.261 4.350 0.506 -0.130 0.275 43 E C -1.877 174.859 176.600 0.227 0.000 0.890 43 E CA -1.276 55.326 56.400 0.337 0.000 0.754 43 E CB 3.778 33.575 29.700 0.160 0.000 1.207 43 E HN -0.700 7.871 8.360 0.297 -0.033 0.426 44 I N 4.229 124.907 120.570 0.180 0.000 2.608 44 I HA 0.352 4.512 4.170 -0.016 0.000 0.295 44 I C -1.741 174.402 176.117 0.044 0.000 1.049 44 I CA -2.503 58.797 61.300 -0.000 0.000 1.063 44 I CB 3.610 41.476 38.000 -0.225 0.000 1.248 44 I HN 0.930 9.207 8.210 0.292 0.108 0.424 45 V N 4.362 124.293 119.914 0.027 0.000 2.532 45 V HA 0.497 4.822 4.120 0.082 -0.157 0.295 45 V C -0.581 175.546 176.094 0.055 0.000 1.041 45 V CA -1.067 61.266 62.300 0.055 0.000 0.926 45 V CB 1.757 33.607 31.823 0.046 0.000 0.992 45 V HN 0.177 8.369 8.190 0.002 0.000 0.457 46 I N 5.936 126.570 120.570 0.107 0.000 2.476 46 I HA 0.222 4.429 4.170 0.061 0.000 0.281 46 I C -1.545 174.690 176.117 0.197 0.000 1.040 46 I CA -0.840 60.525 61.300 0.107 0.000 1.094 46 I CB 2.606 40.645 38.000 0.065 0.000 1.219 46 I HN 0.879 9.075 8.210 0.148 0.103 0.450 47 A N 8.538 131.447 122.820 0.148 0.000 2.331 47 A HA 0.224 4.812 4.320 0.226 -0.133 0.283 47 A C -1.056 176.661 177.584 0.221 0.000 1.142 47 A CA -0.515 51.628 52.037 0.177 0.000 0.812 47 A CB 1.073 20.129 19.000 0.093 0.000 1.074 47 A HN 0.459 8.665 8.150 0.094 0.000 0.497 48 H N 5.653 124.827 119.070 0.172 0.000 3.108 48 H HA 0.146 4.736 4.556 0.058 0.000 0.301 48 H C 0.181 175.587 175.328 0.129 0.000 1.139 48 H CA 0.037 56.158 56.048 0.122 0.000 1.552 48 H CB 1.105 30.911 29.762 0.074 0.000 1.663 48 H HN 0.062 8.553 8.280 0.351 0.000 0.517 49 G N 8.003 116.641 108.800 -0.271 0.000 4.933 49 G HA2 -0.488 3.326 3.960 -0.243 0.000 0.285 49 G HA3 -0.488 3.244 3.960 -0.381 0.000 0.285 49 G C -0.446 174.396 174.900 -0.096 0.000 1.596 49 G CA 1.438 46.377 45.100 -0.268 0.000 1.081 49 G HN 0.294 8.498 8.290 -0.144 0.000 0.710 50 D N 1.933 122.303 120.400 -0.050 0.000 2.410 50 D HA 0.152 4.783 4.640 -0.016 0.000 0.275 50 D C -0.664 175.636 176.300 0.001 0.000 1.152 50 D CA -0.223 53.766 54.000 -0.018 0.000 0.825 50 D CB 1.908 42.694 40.800 -0.022 0.000 1.312 50 D HN -0.061 8.282 8.370 -0.045 0.000 0.532 51 D N -0.065 120.352 120.400 0.028 0.000 2.385 51 D HA 0.261 4.873 4.640 -0.046 0.000 0.254 51 D C -1.767 174.543 176.300 0.015 0.000 1.053 51 D CA -0.732 53.257 54.000 -0.020 0.000 0.992 51 D CB 1.902 42.654 40.800 -0.080 0.000 1.145 51 D HN -0.738 7.666 8.370 0.058 0.000 0.523 52 R N -0.935 119.495 120.500 -0.116 0.000 2.575 52 R HA 0.342 4.903 4.340 0.162 -0.124 0.293 52 R C -1.417 174.794 176.300 -0.149 0.000 0.983 52 R CA -0.757 55.337 56.100 -0.011 0.000 0.887 52 R CB 2.189 32.490 30.300 0.003 0.000 1.184 52 R HN 0.126 8.261 8.270 -0.224 0.000 0.445 53 Y N 0.437 120.761 120.300 0.041 0.000 2.602 53 Y HA 0.212 4.781 4.550 0.032 0.000 0.330 53 Y C -0.509 175.410 175.900 0.032 0.000 1.114 53 Y CA -1.253 56.867 58.100 0.034 0.000 1.182 53 Y CB 3.402 41.879 38.460 0.028 0.000 1.305 53 Y HN 0.877 9.299 8.280 0.426 0.114 0.502 54 R N -1.262 119.357 120.500 0.199 0.000 2.473 54 R HA 0.545 5.137 4.340 0.128 -0.176 0.303 54 R C -1.843 174.546 176.300 0.148 0.000 1.002 54 R CA -1.063 55.120 56.100 0.138 0.000 0.884 54 R CB 2.399 32.756 30.300 0.095 0.000 1.173 54 R HN 0.596 8.999 8.270 0.223 0.000 0.464 55 L N 5.314 126.630 121.223 0.154 0.000 2.261 55 L HA 0.375 4.957 4.340 0.164 -0.144 0.289 55 L C -1.845 175.222 176.870 0.328 0.000 1.059 55 L CA -0.803 54.157 54.840 0.200 0.000 0.816 55 L CB 1.602 43.766 42.059 0.175 0.000 1.191 55 L HN 0.743 9.052 8.230 0.132 0.000 0.431 56 R N 6.894 127.525 120.500 0.219 0.000 2.637 56 R HA 0.443 5.044 4.340 0.262 -0.103 0.291 56 R C -2.672 173.540 176.300 -0.146 0.000 0.963 56 R CA -1.822 54.347 56.100 0.115 0.000 0.901 56 R CB 4.074 34.408 30.300 0.055 0.000 1.160 56 R HN 0.748 9.108 8.270 0.150 0.000 0.457 57 L N 5.830 126.743 121.223 -0.517 0.000 2.322 57 L HA 0.495 4.665 4.340 -0.465 -0.109 0.279 57 L C -0.811 175.869 176.870 -0.315 0.000 1.036 57 L CA -1.468 52.989 54.840 -0.639 0.000 0.807 57 L CB 3.303 44.600 42.059 -1.270 0.000 1.226 57 L HN 0.236 8.180 8.230 -0.477 0.000 0.433 58 T N 1.416 115.843 114.554 -0.211 0.000 2.902 58 T HA 0.316 4.600 4.350 -0.110 0.000 0.283 58 T C 1.127 175.759 174.700 -0.113 0.000 1.009 58 T CA -1.087 60.938 62.100 -0.126 0.000 1.051 58 T CB 2.224 71.042 68.868 -0.083 0.000 0.999 58 T HN 0.870 8.985 8.240 -0.209 0.000 0.474 59 S N 4.889 120.542 115.700 -0.080 0.000 2.287 59 S HA -0.547 3.891 4.470 -0.053 0.000 0.522 59 S C 0.165 174.723 174.600 -0.069 0.000 0.946 59 S CA 4.037 62.201 58.200 -0.061 0.000 3.250 59 S CB -0.598 62.577 63.200 -0.043 0.000 2.279 59 S HN 0.724 8.993 8.310 -0.069 0.000 0.548 60 Q N -2.091 117.672 119.800 -0.063 0.000 1.932 60 Q HA 0.051 4.345 4.340 -0.077 0.000 0.191 60 Q C -0.637 175.330 176.000 -0.054 0.000 0.777 60 Q CA -0.396 55.372 55.803 -0.060 0.000 0.953 60 Q CB 0.874 29.590 28.738 -0.037 0.000 1.231 60 Q HN 0.228 8.465 8.270 -0.055 0.000 0.418 61 N N 1.057 119.723 118.700 -0.058 0.000 2.124 61 N HA -0.092 4.627 4.740 -0.035 0.000 0.189 61 N C 0.257 175.737 175.510 -0.049 0.000 1.050 61 N CA 2.062 55.085 53.050 -0.045 0.000 0.848 61 N CB 0.839 39.303 38.487 -0.040 0.000 1.027 61 N HN -0.216 8.124 8.380 -0.066 0.000 0.435 62 K N -4.742 115.619 120.400 -0.065 0.000 2.454 62 K HA 0.347 4.635 4.320 -0.054 0.000 0.279 62 K C -2.808 173.734 176.600 -0.097 0.000 1.020 62 K CA -0.864 55.386 56.287 -0.062 0.000 0.850 62 K CB 2.235 34.712 32.500 -0.038 0.000 1.529 62 K HN -0.337 7.867 8.250 -0.076 0.000 0.390 63 L N -4.703 116.477 121.223 -0.071 0.000 2.327 63 L HA 0.973 5.333 4.340 -0.137 -0.102 0.258 63 L C -1.511 175.348 176.870 -0.019 0.000 1.024 63 L CA -1.580 53.212 54.840 -0.079 0.000 0.825 63 L CB 3.555 45.584 42.059 -0.049 0.000 1.386 63 L HN 0.150 8.356 8.230 -0.040 0.000 0.417 64 I N -5.906 114.665 120.570 0.002 0.000 3.263 64 I HA 0.415 4.597 4.170 0.020 0.000 0.314 64 I C -2.589 173.559 176.117 0.052 0.000 1.269 64 I CA -1.401 59.911 61.300 0.021 0.000 0.942 64 I CB 3.525 41.530 38.000 0.007 0.000 1.305 64 I HN 0.760 8.970 8.210 0.001 0.000 0.474 65 L N 1.149 122.404 121.223 0.053 0.000 2.344 65 L HA 0.799 5.320 4.340 0.096 -0.124 0.272 65 L C -0.806 176.111 176.870 0.078 0.000 1.035 65 L CA -1.123 53.765 54.840 0.079 0.000 0.807 65 L CB 1.915 44.020 42.059 0.076 0.000 1.237 65 L HN 0.123 8.377 8.230 0.040 0.000 0.442 66 T N 3.784 118.396 114.554 0.098 0.000 2.830 66 T HA 0.207 4.592 4.350 0.058 0.000 0.322 66 T C -2.650 172.091 174.700 0.068 0.000 1.501 66 T CA -0.733 61.409 62.100 0.070 0.000 1.036 66 T CB 1.475 70.373 68.868 0.051 0.000 1.379 66 T HN 0.503 8.820 8.240 0.129 0.000 0.493 67 K N 0.000 120.416 120.400 0.027 0.000 2.780 67 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 67 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 67 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 67 K HN 0.000 8.264 8.250 0.023 0.000 0.543