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 2dl3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRPA RAKFDFKAQT LKELPLQKGD IVYIYKQIDQ NWYEGEHHGR DATA SEQUENCE VGIFPRTYIE LLSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 S N 0.492 116.181 115.700 -0.019 0.000 2.739 2 S HA 0.391 4.845 4.470 -0.027 0.000 0.306 2 S C -1.023 173.563 174.600 -0.023 0.000 1.115 2 S CA -0.217 57.969 58.200 -0.024 0.000 0.985 2 S CB 2.033 65.218 63.200 -0.025 0.000 1.133 2 S HN -0.038 8.262 8.310 -0.017 0.000 0.541 3 S N 0.900 116.583 115.700 -0.028 0.000 2.621 3 S HA 0.306 4.764 4.470 -0.020 0.000 0.302 3 S C 0.928 175.512 174.600 -0.027 0.000 1.093 3 S CA -0.788 57.397 58.200 -0.025 0.000 1.017 3 S CB 1.010 64.194 63.200 -0.027 0.000 1.077 3 S HN -0.053 8.237 8.310 -0.033 0.000 0.517 4 G N 2.179 110.966 108.800 -0.021 0.000 2.887 4 G HA2 -0.079 3.867 3.960 -0.022 0.000 0.189 4 G HA3 -0.079 3.872 3.960 -0.015 0.000 0.189 4 G C -0.734 174.142 174.900 -0.040 0.000 1.467 4 G CA 0.479 45.565 45.100 -0.023 0.000 0.818 4 G HN 0.288 8.569 8.290 -0.015 0.000 0.641 5 S N 1.021 116.699 115.700 -0.038 0.000 2.482 5 S HA -0.002 4.391 4.470 -0.130 0.000 0.303 5 S C -0.648 173.929 174.600 -0.038 0.000 1.091 5 S CA -0.613 57.541 58.200 -0.077 0.000 1.057 5 S CB 1.529 64.692 63.200 -0.061 0.000 1.031 5 S HN -0.092 8.208 8.310 -0.018 0.000 0.485 6 S N 3.979 119.649 115.700 -0.050 0.000 2.605 6 S HA 0.146 4.680 4.470 0.107 0.000 0.308 6 S C -0.737 174.005 174.600 0.236 0.000 1.113 6 S CA -0.062 58.209 58.200 0.119 0.000 1.049 6 S CB 0.360 63.638 63.200 0.130 0.000 1.001 6 S HN 0.071 8.284 8.310 -0.162 0.000 0.480 7 G N 4.172 113.131 108.800 0.266 0.000 2.612 7 G HA2 -0.270 3.906 3.960 0.187 0.000 0.686 7 G HA3 -0.270 3.697 3.960 0.013 0.000 0.686 7 G C -2.135 172.912 174.900 0.244 0.000 1.274 7 G CA -0.472 44.742 45.100 0.191 0.000 0.849 7 G HN 0.053 8.477 8.290 0.224 0.000 0.595 8 R N 0.001 120.579 120.500 0.130 0.000 2.532 8 R HA 0.472 4.886 4.340 0.125 0.000 0.295 8 R C -2.273 173.966 176.300 -0.103 0.000 0.968 8 R CA -3.084 53.050 56.100 0.057 0.000 0.916 8 R CB 1.265 31.542 30.300 -0.038 0.000 1.124 8 R HN 0.118 8.336 8.270 0.030 0.070 0.463 9 P HA 0.204 4.204 4.420 -0.891 -0.115 0.271 9 P C -1.680 175.441 177.300 -0.298 0.000 1.226 9 P CA -0.201 62.634 63.100 -0.441 0.000 0.765 9 P CB 0.220 31.759 31.700 -0.268 0.000 0.835 10 A N 2.744 125.370 122.820 -0.324 0.000 2.520 10 A HA 0.515 4.966 4.320 -0.179 -0.238 0.298 10 A C -2.718 174.750 177.584 -0.193 0.000 1.051 10 A CA -1.070 50.839 52.037 -0.213 0.000 0.690 10 A CB 4.433 23.326 19.000 -0.178 0.000 1.281 10 A HN 0.584 8.470 8.150 -0.439 0.000 0.402 11 R N 2.286 122.695 120.500 -0.151 0.000 2.460 11 R HA 0.558 4.935 4.340 -0.145 -0.124 0.303 11 R C -1.172 175.044 176.300 -0.140 0.000 0.968 11 R CA -2.223 53.792 56.100 -0.141 0.000 0.889 11 R CB 3.586 33.809 30.300 -0.128 0.000 1.123 11 R HN 0.442 8.531 8.270 -0.133 0.102 0.455 12 A N 7.385 130.115 122.820 -0.148 0.000 2.444 12 A HA 0.068 4.322 4.320 -0.111 0.000 0.287 12 A C -0.212 177.262 177.584 -0.184 0.000 1.195 12 A CA 0.020 51.974 52.037 -0.138 0.000 0.858 12 A CB 0.263 19.175 19.000 -0.146 0.000 1.117 12 A HN 1.043 9.002 8.150 -0.142 0.106 0.521 13 K N 4.901 125.150 120.400 -0.251 0.000 2.148 13 K HA -0.140 3.843 4.320 -0.562 0.000 0.204 13 K C -0.131 175.830 176.600 -1.065 0.000 1.050 13 K CA 1.777 57.660 56.287 -0.673 0.000 0.942 13 K CB 0.676 32.721 32.500 -0.760 0.000 0.724 13 K HN 0.531 8.609 8.250 -0.131 0.093 0.446 14 F N -4.217 115.725 119.950 -0.013 0.000 2.613 14 F HA 0.065 4.586 4.527 -0.011 0.000 0.310 14 F C -2.613 173.284 175.800 0.162 0.000 1.085 14 F CA -1.695 56.313 58.000 0.014 0.000 0.945 14 F CB 3.123 42.037 39.000 -0.143 0.000 1.298 14 F HN -0.747 7.548 8.300 0.027 0.021 0.455 15 D N -1.742 118.844 120.400 0.311 0.000 2.414 15 D HA -0.227 4.561 4.640 0.152 -0.057 0.242 15 D C -1.441 175.064 176.300 0.341 0.000 1.129 15 D CA 0.266 54.402 54.000 0.227 0.000 0.885 15 D CB 0.152 41.026 40.800 0.124 0.000 1.198 15 D HN -0.070 8.468 8.370 0.281 0.000 0.437 16 F N 2.131 122.110 119.950 0.048 0.000 2.547 16 F HA 0.269 4.780 4.527 -0.027 0.000 0.316 16 F C -1.903 173.865 175.800 -0.054 0.000 1.121 16 F CA -1.288 56.682 58.000 -0.049 0.000 0.911 16 F CB 4.351 43.239 39.000 -0.187 0.000 1.179 16 F HN 0.564 8.853 8.300 0.203 0.133 0.443 17 K N 7.212 127.344 120.400 -0.447 0.000 2.281 17 K HA 0.259 4.569 4.320 -0.016 0.000 0.272 17 K C -1.768 174.735 176.600 -0.162 0.000 1.048 17 K CA -1.673 54.491 56.287 -0.205 0.000 0.898 17 K CB 0.159 32.541 32.500 -0.196 0.000 1.128 17 K HN 0.283 8.016 8.250 -0.863 0.000 0.460 18 A N 6.554 129.484 122.820 0.184 0.000 2.350 18 A HA 0.116 4.736 4.320 0.499 0.000 0.293 18 A C 0.175 177.839 177.584 0.134 0.000 1.231 18 A CA -0.639 51.575 52.037 0.294 0.000 0.883 18 A CB -0.208 18.970 19.000 0.296 0.000 1.133 18 A HN 0.596 8.858 8.150 0.188 0.000 0.533 19 Q N 2.585 122.447 119.800 0.104 0.000 2.046 19 Q HA -0.275 4.085 4.340 0.032 0.000 0.200 19 Q C -0.213 175.828 176.000 0.067 0.000 0.975 19 Q CA 1.900 57.737 55.803 0.057 0.000 0.836 19 Q CB 0.370 29.131 28.738 0.039 0.000 0.896 19 Q HN 0.773 9.124 8.270 0.134 0.000 0.428 20 T N -7.228 107.379 114.554 0.088 0.000 2.858 20 T HA 0.133 4.520 4.350 0.062 0.000 0.285 20 T C 0.149 174.902 174.700 0.089 0.000 1.052 20 T CA -1.866 60.278 62.100 0.072 0.000 1.009 20 T CB 2.916 71.814 68.868 0.050 0.000 1.241 20 T HN -0.675 7.634 8.240 0.115 0.000 0.542 21 L N 1.112 122.378 121.223 0.071 0.000 2.012 21 L HA -0.413 3.982 4.340 0.092 0.000 0.210 21 L C 1.810 178.729 176.870 0.082 0.000 1.073 21 L CA 3.284 58.170 54.840 0.078 0.000 0.748 21 L CB -0.234 41.860 42.059 0.058 0.000 0.891 21 L HN 0.273 8.537 8.230 0.057 0.000 0.431 22 K N -3.199 117.235 120.400 0.057 0.000 2.127 22 K HA -0.441 3.895 4.320 0.027 0.000 0.212 22 K C 0.559 177.201 176.600 0.069 0.000 1.050 22 K CA 2.294 58.603 56.287 0.036 0.000 0.929 22 K CB -0.087 32.411 32.500 -0.003 0.000 0.715 22 K HN 0.142 8.418 8.250 0.044 0.000 0.457 23 E N -4.473 115.800 120.200 0.122 0.000 2.250 23 E HA 0.165 4.860 4.350 0.165 -0.246 0.269 23 E C -1.649 175.078 176.600 0.212 0.000 1.018 23 E CA -0.904 55.614 56.400 0.197 0.000 0.873 23 E CB 2.272 32.176 29.700 0.342 0.000 1.134 23 E HN -0.773 7.648 8.360 0.118 0.010 0.403 24 L N 1.307 122.651 121.223 0.202 0.000 2.365 24 L HA 0.558 5.008 4.340 0.184 0.000 0.273 24 L C -2.702 174.227 176.870 0.098 0.000 1.000 24 L CA -3.311 51.632 54.840 0.172 0.000 0.819 24 L CB 2.630 44.820 42.059 0.218 0.000 1.284 24 L HN -0.308 8.017 8.230 0.159 0.000 0.418 25 P HA 0.363 5.193 4.420 0.349 -0.200 0.272 25 P C -2.090 175.112 177.300 -0.163 0.000 1.230 25 P CA -0.624 62.543 63.100 0.112 0.000 0.788 25 P CB 0.984 32.727 31.700 0.072 0.000 0.949 26 L N -1.077 120.081 121.223 -0.109 0.000 2.540 26 L HA 0.376 4.360 4.340 -0.594 0.000 0.256 26 L C -1.579 175.220 176.870 -0.118 0.000 1.001 26 L CA -0.958 53.712 54.840 -0.282 0.000 0.843 26 L CB 4.583 46.481 42.059 -0.269 0.000 1.436 26 L HN 0.462 8.635 8.230 0.074 0.102 0.410 27 Q N -0.526 119.187 119.800 -0.144 0.000 2.372 27 Q HA 0.178 4.518 4.340 -0.000 0.000 0.273 27 Q C -1.435 174.538 176.000 -0.045 0.000 1.078 27 Q CA -1.738 54.036 55.803 -0.048 0.000 0.806 27 Q CB 3.938 32.653 28.738 -0.037 0.000 1.332 27 Q HN 0.300 8.430 8.270 -0.233 0.000 0.435 28 K N 5.372 125.759 120.400 -0.022 0.000 2.160 28 K HA -0.486 3.962 4.320 -0.121 -0.201 0.263 28 K C 0.530 177.079 176.600 -0.084 0.000 1.120 28 K CA 1.383 57.625 56.287 -0.075 0.000 1.115 28 K CB -1.448 31.016 32.500 -0.059 0.000 0.971 28 K HN 0.646 8.902 8.250 0.010 0.000 0.400 29 G N 6.502 115.241 108.800 -0.102 0.000 2.545 29 G HA2 -0.258 3.643 3.960 -0.099 0.000 0.195 29 G HA3 -0.258 3.664 3.960 -0.063 0.000 0.195 29 G C -0.523 174.341 174.900 -0.059 0.000 1.009 29 G CA -0.514 44.537 45.100 -0.082 0.000 0.703 29 G HN 0.695 8.808 8.290 -0.122 0.104 0.479 30 D N 2.364 122.738 120.400 -0.043 0.000 2.424 30 D HA 0.098 4.759 4.640 0.036 0.000 0.244 30 D C -0.465 175.820 176.300 -0.027 0.000 1.134 30 D CA 1.569 55.575 54.000 0.010 0.000 0.881 30 D CB 0.801 41.640 40.800 0.064 0.000 1.191 30 D HN -0.213 7.947 8.370 -0.054 0.178 0.445 31 I N 0.913 121.482 120.570 -0.001 0.000 2.488 31 I HA 0.524 4.776 4.170 -0.122 -0.156 0.299 31 I C 0.013 176.105 176.117 -0.041 0.000 0.984 31 I CA -1.808 59.447 61.300 -0.075 0.000 1.250 31 I CB 0.452 38.385 38.000 -0.113 0.000 1.389 31 I HN -0.128 8.101 8.210 0.032 0.000 0.488 32 V N -2.485 117.333 119.914 -0.160 0.000 3.181 32 V HA 0.458 4.590 4.120 0.020 0.000 0.308 32 V C -2.712 173.216 176.094 -0.276 0.000 1.214 32 V CA -2.526 59.709 62.300 -0.107 0.000 1.053 32 V CB 3.563 35.320 31.823 -0.110 0.000 1.069 32 V HN 0.827 8.878 8.190 -0.231 0.000 0.441 33 Y N -0.312 119.914 120.300 -0.123 0.000 2.376 33 Y HA 0.476 5.172 4.550 -0.172 -0.249 0.326 33 Y C 0.032 175.670 175.900 -0.437 0.000 0.970 33 Y CA -1.623 56.325 58.100 -0.253 0.000 1.248 33 Y CB 1.810 40.101 38.460 -0.282 0.000 1.117 33 Y HN -0.532 7.785 8.280 0.063 0.000 0.476 34 I N 4.383 124.861 120.570 -0.154 0.000 2.363 34 I HA -0.140 4.124 4.170 -0.123 -0.168 0.292 34 I C 0.412 176.453 176.117 -0.126 0.000 1.075 34 I CA 0.722 61.929 61.300 -0.156 0.000 1.333 34 I CB -0.523 37.355 38.000 -0.203 0.000 1.415 34 I HN 0.676 8.807 8.210 -0.132 0.000 0.502 35 Y N 8.182 128.546 120.300 0.107 0.000 2.269 35 Y HA -0.178 4.422 4.550 0.083 0.000 0.294 35 Y C 0.213 176.154 175.900 0.068 0.000 1.120 35 Y CA 1.728 59.877 58.100 0.082 0.000 1.159 35 Y CB 0.713 39.214 38.460 0.069 0.000 1.024 35 Y HN 0.337 8.530 8.280 -0.145 0.000 0.532 36 K N -3.625 116.905 120.400 0.215 0.000 2.499 36 K HA 0.296 4.708 4.320 0.154 0.000 0.277 36 K C -2.821 173.887 176.600 0.180 0.000 1.025 36 K CA -1.638 54.746 56.287 0.162 0.000 0.900 36 K CB 2.896 35.472 32.500 0.126 0.000 1.494 36 K HN -0.722 7.651 8.250 0.205 0.000 0.442 37 Q N -0.133 119.764 119.800 0.162 0.000 2.348 37 Q HA 0.165 4.655 4.340 0.249 0.000 0.265 37 Q C -0.969 175.036 176.000 0.008 0.000 0.998 37 Q CA -1.625 54.258 55.803 0.133 0.000 0.831 37 Q CB 1.626 30.429 28.738 0.107 0.000 1.251 37 Q HN 0.329 8.673 8.270 0.125 0.000 0.456 38 I N 6.013 126.566 120.570 -0.029 0.000 2.110 38 I HA -0.247 3.898 4.170 -0.041 0.000 0.236 38 I C 0.385 176.475 176.117 -0.045 0.000 1.068 38 I CA 1.488 62.762 61.300 -0.043 0.000 1.333 38 I CB 0.171 38.138 38.000 -0.056 0.000 1.054 38 I HN 0.540 8.730 8.210 -0.035 0.000 0.402 39 D N -4.871 115.519 120.400 -0.016 0.000 2.732 39 D HA 0.204 4.833 4.640 -0.018 0.000 0.292 39 D C 0.432 176.698 176.300 -0.056 0.000 1.135 39 D CA -0.826 53.179 54.000 0.008 0.000 1.071 39 D CB 1.888 42.754 40.800 0.111 0.000 1.457 39 D HN -0.993 7.272 8.370 0.005 0.108 0.547 40 Q N -0.758 119.030 119.800 -0.020 0.000 2.364 40 Q HA -0.223 4.060 4.340 -0.095 0.000 0.207 40 Q C -0.232 175.706 176.000 -0.103 0.000 0.970 40 Q CA 2.568 58.334 55.803 -0.061 0.000 0.888 40 Q CB 0.080 28.809 28.738 -0.015 0.000 0.951 40 Q HN 0.406 8.689 8.270 0.020 0.000 0.469 41 N N -5.799 112.867 118.700 -0.057 0.000 2.299 41 N HA 0.094 4.718 4.740 -0.192 0.000 0.246 41 N C -2.023 173.253 175.510 -0.391 0.000 1.254 41 N CA -0.335 52.611 53.050 -0.173 0.000 0.879 41 N CB 1.291 39.707 38.487 -0.118 0.000 1.214 41 N HN -0.023 8.352 8.380 0.076 0.051 0.510 42 W N -1.650 119.462 121.300 -0.314 0.000 3.029 42 W HA 0.220 4.871 4.660 -0.195 -0.108 0.339 42 W C -1.146 175.033 176.519 -0.567 0.000 1.198 42 W CA -0.434 56.725 57.345 -0.310 0.000 1.148 42 W CB 3.712 33.051 29.460 -0.203 0.000 1.451 42 W HN -0.490 7.421 8.180 -0.151 0.179 0.564 43 Y N -2.382 117.867 120.300 -0.084 0.000 2.689 43 Y HA 0.169 4.625 4.550 -0.157 0.000 0.333 43 Y C -2.355 173.180 175.900 -0.608 0.000 1.190 43 Y CA -1.082 56.816 58.100 -0.337 0.000 1.063 43 Y CB 5.367 43.586 38.460 -0.401 0.000 1.294 43 Y HN 0.911 9.098 8.280 0.009 0.098 0.466 44 E N -0.362 119.686 120.200 -0.254 0.000 2.278 44 E HA 0.603 4.874 4.350 -0.389 -0.154 0.272 44 E C -1.958 174.615 176.600 -0.044 0.000 0.890 44 E CA -1.682 54.590 56.400 -0.214 0.000 0.770 44 E CB 4.171 33.869 29.700 -0.005 0.000 1.212 44 E HN 0.077 8.433 8.360 -0.007 0.000 0.415 45 G N 3.299 112.176 108.800 0.128 0.000 2.772 45 G HA2 0.486 4.384 3.960 -0.153 0.000 0.284 45 G HA3 0.486 4.609 3.960 0.168 -0.062 0.284 45 G C -3.064 172.007 174.900 0.284 0.000 1.217 45 G CA 0.058 45.233 45.100 0.124 0.000 0.831 45 G HN -0.211 8.192 8.290 0.188 0.000 0.523 46 E N 0.698 121.014 120.200 0.192 0.000 2.356 46 E HA 0.869 5.591 4.350 0.314 -0.183 0.275 46 E C -2.414 174.343 176.600 0.261 0.000 0.904 46 E CA -1.624 54.949 56.400 0.288 0.000 0.757 46 E CB 3.913 33.847 29.700 0.390 0.000 1.232 46 E HN -0.303 8.078 8.360 0.035 0.000 0.442 47 H N 6.689 125.840 119.070 0.135 0.000 3.188 47 H HA 0.310 4.932 4.556 0.110 0.000 0.325 47 H C -1.568 173.872 175.328 0.187 0.000 1.033 47 H CA 0.674 56.788 56.048 0.110 0.000 1.443 47 H CB 2.008 31.782 29.762 0.020 0.000 1.968 47 H HN 0.760 9.104 8.280 0.286 0.108 0.449 48 H N 7.850 126.739 119.070 -0.302 0.000 2.889 48 H HA -0.298 4.144 4.556 -0.191 0.000 0.324 48 H C -0.726 174.604 175.328 0.003 0.000 1.274 48 H CA 0.660 56.611 56.048 -0.162 0.000 1.176 48 H CB -0.962 28.749 29.762 -0.085 0.000 1.479 48 H HN 0.526 8.655 8.280 -0.251 0.000 0.438 49 G N -1.888 106.876 108.800 -0.060 0.000 2.321 49 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.287 49 G HA3 -0.394 3.505 3.960 -0.102 0.000 0.287 49 G C -1.858 173.076 174.900 0.057 0.000 1.018 49 G CA 0.501 45.583 45.100 -0.030 0.000 0.855 49 G HN 0.401 8.662 8.290 -0.048 0.000 0.507 50 R N -1.936 118.645 120.500 0.135 0.000 2.621 50 R HA 0.305 4.723 4.340 0.131 0.000 0.284 50 R C -2.120 174.301 176.300 0.201 0.000 0.998 50 R CA -1.455 54.745 56.100 0.167 0.000 0.895 50 R CB 3.346 33.771 30.300 0.208 0.000 1.195 50 R HN -0.364 7.888 8.270 0.153 0.110 0.450 51 V N 4.270 124.293 119.914 0.182 0.000 2.604 51 V HA 0.777 5.220 4.120 0.270 -0.162 0.305 51 V C -0.861 175.346 176.094 0.187 0.000 1.043 51 V CA -1.387 61.042 62.300 0.214 0.000 0.888 51 V CB 2.828 34.766 31.823 0.192 0.000 0.995 51 V HN 0.399 8.678 8.190 0.148 0.000 0.429 52 G N 5.423 114.355 108.800 0.220 0.000 2.588 52 G HA2 0.522 4.587 3.960 0.122 0.000 0.281 52 G HA3 0.522 4.594 3.960 0.188 0.001 0.281 52 G C -3.051 171.937 174.900 0.147 0.000 1.223 52 G CA 0.108 45.312 45.100 0.174 0.000 0.871 52 G HN -0.197 8.259 8.290 0.277 0.000 0.492 53 I N -4.381 116.258 120.570 0.114 0.000 2.828 53 I HA 1.013 5.165 4.170 -0.266 -0.141 0.302 53 I C -2.340 173.848 176.117 0.118 0.000 1.101 53 I CA -2.465 58.819 61.300 -0.027 0.000 1.031 53 I CB 3.971 41.942 38.000 -0.048 0.000 1.231 53 I HN 0.088 8.293 8.210 0.137 0.087 0.427 54 F N -3.547 116.492 119.950 0.148 0.000 2.693 54 F HA 0.632 5.037 4.527 -0.203 0.000 0.309 54 F C -3.125 172.611 175.800 -0.107 0.000 1.129 54 F CA -2.952 54.957 58.000 -0.152 0.000 0.948 54 F CB 0.509 39.197 39.000 -0.519 0.000 1.315 54 F HN 0.455 8.393 8.300 -0.605 0.000 0.447 55 P HA 0.320 4.330 4.420 -1.006 -0.194 0.272 55 P C 0.633 177.933 177.300 0.000 0.000 1.223 55 P CA -0.796 61.940 63.100 -0.608 0.000 0.784 55 P CB 1.079 32.378 31.700 -0.668 0.000 0.923 56 R N 0.307 120.804 120.500 -0.005 0.000 2.236 56 R HA -0.160 4.464 4.340 0.473 0.000 0.208 56 R C 0.682 177.097 176.300 0.191 0.000 1.036 56 R CA 2.534 58.786 56.100 0.254 0.000 1.001 56 R CB -0.786 29.651 30.300 0.228 0.000 0.896 56 R HN -0.089 8.043 8.270 -0.230 0.000 0.464 57 T N -2.568 112.060 114.554 0.123 0.000 3.118 57 T HA -0.118 4.290 4.350 0.097 0.000 0.260 57 T C -0.139 174.674 174.700 0.188 0.000 1.139 57 T CA 1.853 64.023 62.100 0.117 0.000 1.085 57 T CB -0.170 68.718 68.868 0.033 0.000 0.934 57 T HN -0.154 8.066 8.240 0.036 0.042 0.518 58 Y N -0.997 119.396 120.300 0.156 0.000 2.524 58 Y HA -0.019 4.835 4.550 0.506 0.000 0.270 58 Y C -0.934 175.060 175.900 0.158 0.000 1.094 58 Y CA 1.263 59.523 58.100 0.268 0.000 1.276 58 Y CB 1.708 40.296 38.460 0.214 0.000 1.130 58 Y HN -0.736 7.606 8.280 0.407 0.182 0.536 59 I N -6.519 114.198 120.570 0.245 0.000 3.076 59 I HA 0.609 4.985 4.170 0.013 -0.198 0.313 59 I C -1.185 174.962 176.117 0.049 0.000 1.053 59 I CA -3.292 58.063 61.300 0.092 0.000 1.048 59 I CB 3.303 41.366 38.000 0.106 0.000 1.264 59 I HN -0.946 7.348 8.210 0.302 0.098 0.498 60 E N 1.104 121.288 120.200 -0.027 0.000 2.316 60 E HA 0.291 4.640 4.350 -0.002 0.000 0.254 60 E C -1.133 175.424 176.600 -0.073 0.000 0.902 60 E CA -1.731 54.645 56.400 -0.039 0.000 0.801 60 E CB 2.837 32.498 29.700 -0.066 0.000 1.270 60 E HN 0.213 8.443 8.360 -0.060 0.093 0.414 61 L N 6.437 127.616 121.223 -0.072 0.000 2.698 61 L HA -0.189 4.176 4.340 -0.149 -0.115 0.272 61 L C 0.445 177.265 176.870 -0.083 0.000 1.154 61 L CA 0.973 55.750 54.840 -0.106 0.000 0.964 61 L CB -0.801 41.201 42.059 -0.095 0.000 1.272 61 L HN 0.551 8.757 8.230 -0.039 0.000 0.483 62 L N 5.178 126.339 121.223 -0.103 0.000 2.472 62 L HA -0.159 4.135 4.340 -0.076 0.000 0.273 62 L C 0.151 176.985 176.870 -0.060 0.000 1.254 62 L CA 0.806 55.594 54.840 -0.085 0.000 0.823 62 L CB 0.332 42.327 42.059 -0.107 0.000 1.096 62 L HN -0.158 7.895 8.230 -0.134 0.097 0.521 63 S N 0.280 115.953 115.700 -0.045 0.000 2.532 63 S HA 0.216 4.671 4.470 -0.025 0.000 0.299 63 S C -0.870 173.717 174.600 -0.021 0.000 1.105 63 S CA -0.541 57.642 58.200 -0.028 0.000 1.018 63 S CB 0.557 63.744 63.200 -0.022 0.000 1.021 63 S HN -0.029 8.252 8.310 -0.047 0.000 0.483 64 G N 5.153 113.946 108.800 -0.012 0.000 1.701 64 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.057 64 G HA3 -0.135 3.820 3.960 -0.007 0.000 0.057 64 G C -2.762 172.140 174.900 0.004 0.000 1.314 64 G CA 0.302 45.399 45.100 -0.005 0.000 1.162 64 G HN 0.164 8.449 8.290 -0.009 0.000 0.358 65 P HA 0.064 4.498 4.420 0.023 0.000 0.269 65 P C -1.598 175.721 177.300 0.032 0.000 1.252 65 P CA 0.075 63.190 63.100 0.025 0.000 0.780 65 P CB -0.262 31.461 31.700 0.039 0.000 0.829 66 S N 3.139 118.857 115.700 0.029 0.000 2.653 66 S HA 0.252 4.748 4.470 0.044 0.000 0.268 66 S C -1.060 173.557 174.600 0.029 0.000 1.153 66 S CA 0.584 58.803 58.200 0.032 0.000 1.036 66 S CB 1.144 64.357 63.200 0.022 0.000 1.103 66 S HN 0.223 8.548 8.310 0.025 0.000 0.466 67 S N 8.675 124.395 115.700 0.034 0.000 2.664 67 S HA 0.314 4.798 4.470 0.024 0.000 0.262 67 S C 0.477 175.094 174.600 0.029 0.000 1.229 67 S CA 0.214 58.430 58.200 0.028 0.000 1.151 67 S CB 0.571 63.786 63.200 0.025 0.000 1.054 67 S HN 0.244 8.579 8.310 0.042 0.000 0.483 68 G N 0.000 108.816 108.800 0.027 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.978 3.960 0.029 0.000 0.000 68 G CA 0.000 45.117 45.100 0.029 0.000 0.000 68 G HN 0.000 8.305 8.290 0.025 0.000 0.000