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 2equ_1_A DATA FIRST_RESID 78 DATA SEQUENCE GSSGSSGFDF KAGEEVLARW TDCRYYPAKI EAINKEGTFT VQFYDGVIRC DATA SEQUENCE LKRMHIKAMP EDAKGQDWIA LVKA 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.000 78 G HA3 0.000 3.953 3.960 -0.011 0.000 0.000 78 G C 0.000 174.894 174.900 -0.011 0.000 0.000 78 G CA 0.000 45.091 45.100 -0.015 0.000 0.000 79 S N 0.315 116.012 115.700 -0.006 0.000 3.419 79 S HA -0.176 4.293 4.470 -0.002 0.000 0.350 79 S C -0.213 174.385 174.600 -0.003 0.000 1.128 79 S CA 1.516 59.714 58.200 -0.004 0.000 0.999 79 S CB -0.532 62.666 63.200 -0.005 0.000 0.923 79 S HN 0.367 8.674 8.310 -0.005 0.000 0.522 80 S N -1.443 114.256 115.700 -0.002 0.000 2.998 80 S HA 0.014 4.484 4.470 -0.001 0.000 0.256 80 S C 0.681 175.285 174.600 0.007 0.000 0.970 80 S CA -0.259 57.941 58.200 -0.001 0.000 1.238 80 S CB 0.853 64.049 63.200 -0.007 0.000 1.170 80 S HN -0.010 8.250 8.310 -0.002 0.049 0.663 81 G N 1.678 110.485 108.800 0.012 0.000 2.782 81 G HA2 -0.201 3.773 3.960 0.023 0.000 0.228 81 G HA3 -0.201 3.775 3.960 0.026 0.000 0.228 81 G C -1.307 173.616 174.900 0.038 0.000 1.372 81 G CA -0.524 44.591 45.100 0.024 0.000 0.862 81 G HN -0.385 7.910 8.290 0.008 0.000 0.547 82 S N -0.469 115.267 115.700 0.061 0.000 2.968 82 S HA 0.230 4.774 4.470 0.125 0.000 0.243 82 S C 0.407 175.087 174.600 0.134 0.000 0.799 82 S CA 0.324 58.588 58.200 0.107 0.000 1.101 82 S CB 1.272 64.528 63.200 0.094 0.000 1.313 82 S HN 0.134 8.476 8.310 0.055 0.000 0.521 83 S N 2.376 118.134 115.700 0.097 0.000 2.419 83 S HA -0.126 4.381 4.470 0.061 0.000 0.233 83 S C 0.887 175.531 174.600 0.073 0.000 1.016 83 S CA 0.727 58.971 58.200 0.073 0.000 0.974 83 S CB 0.549 63.779 63.200 0.049 0.000 0.786 83 S HN 0.118 8.476 8.310 0.081 0.000 0.492 84 G N 0.410 109.284 108.800 0.123 0.000 2.377 84 G HA2 -0.043 3.898 3.960 -0.031 0.000 0.297 84 G HA3 -0.043 3.923 3.960 0.011 0.000 0.297 84 G C -2.165 172.868 174.900 0.221 0.000 1.547 84 G CA 0.125 45.268 45.100 0.071 0.000 0.833 84 G HN -0.434 7.927 8.290 0.170 0.031 0.583 85 F N -4.007 116.011 119.950 0.113 0.000 3.083 85 F HA 0.126 4.764 4.527 0.185 0.000 0.355 85 F C -1.016 174.943 175.800 0.264 0.000 1.194 85 F CA -1.254 56.836 58.000 0.150 0.000 1.027 85 F CB 1.032 40.064 39.000 0.054 0.000 1.386 85 F HN -0.111 7.901 8.300 -0.480 0.000 0.513 86 D N 3.121 123.495 120.400 -0.043 0.000 2.382 86 D HA -0.065 4.591 4.640 0.027 0.000 0.259 86 D C -1.006 175.467 176.300 0.289 0.000 1.224 86 D CA 1.183 55.202 54.000 0.032 0.000 0.894 86 D CB 0.089 40.813 40.800 -0.126 0.000 1.127 86 D HN -0.192 8.062 8.370 -0.192 0.000 0.487 87 F N 2.299 122.288 119.950 0.065 0.000 2.529 87 F HA 0.225 4.802 4.527 0.084 0.000 0.320 87 F C -1.555 174.315 175.800 0.117 0.000 1.118 87 F CA -0.583 57.483 58.000 0.110 0.000 0.915 87 F CB 3.142 42.249 39.000 0.178 0.000 1.161 87 F HN 0.067 8.612 8.300 0.409 0.000 0.445 88 K N 2.962 123.476 120.400 0.189 0.000 2.575 88 K HA 0.205 4.630 4.320 0.174 0.000 0.279 88 K C -2.135 174.528 176.600 0.106 0.000 0.969 88 K CA -1.658 54.713 56.287 0.139 0.000 0.868 88 K CB 2.995 35.543 32.500 0.080 0.000 1.457 88 K HN -0.040 8.256 8.250 0.076 0.000 0.426 89 A N 1.165 124.042 122.820 0.096 0.000 2.548 89 A HA -0.223 4.155 4.320 0.098 0.000 0.247 89 A C 0.836 178.448 177.584 0.047 0.000 1.067 89 A CA 1.698 53.781 52.037 0.077 0.000 0.757 89 A CB -0.817 18.220 19.000 0.062 0.000 0.996 89 A HN 0.430 8.635 8.150 0.092 0.000 0.504 90 G N 3.948 112.773 108.800 0.041 0.000 2.213 90 G HA2 -0.428 3.547 3.960 0.025 0.000 0.236 90 G HA3 -0.428 3.542 3.960 0.017 0.000 0.236 90 G C -0.444 174.453 174.900 -0.005 0.000 0.991 90 G CA -0.381 44.731 45.100 0.020 0.000 0.629 90 G HN 0.674 8.885 8.290 0.057 0.114 0.517 91 E N 2.186 122.371 120.200 -0.025 0.000 2.376 91 E HA -0.049 4.257 4.350 -0.075 0.000 0.266 91 E C -0.517 176.024 176.600 -0.098 0.000 1.009 91 E CA -0.079 56.270 56.400 -0.086 0.000 0.902 91 E CB 0.967 30.570 29.700 -0.162 0.000 0.972 91 E HN -0.475 7.815 8.360 -0.004 0.067 0.439 92 E N 5.259 125.398 120.200 -0.100 0.000 2.338 92 E HA 0.296 4.754 4.350 -0.068 -0.148 0.272 92 E C -0.505 176.010 176.600 -0.141 0.000 1.029 92 E CA 0.231 56.574 56.400 -0.094 0.000 0.872 92 E CB 0.855 30.511 29.700 -0.073 0.000 1.015 92 E HN 0.252 8.554 8.360 -0.096 0.000 0.417 93 V N -2.466 117.380 119.914 -0.113 0.000 3.181 93 V HA 0.431 4.466 4.120 -0.141 0.000 0.307 93 V C -2.467 173.599 176.094 -0.047 0.000 1.310 93 V CA -2.679 59.557 62.300 -0.108 0.000 1.067 93 V CB 3.291 35.048 31.823 -0.109 0.000 1.081 93 V HN 0.819 8.841 8.190 -0.082 0.118 0.453 94 L N -1.869 119.358 121.223 0.007 0.000 2.334 94 L HA 0.863 5.437 4.340 0.032 -0.214 0.276 94 L C -1.376 175.650 176.870 0.260 0.000 1.014 94 L CA -1.913 52.975 54.840 0.080 0.000 0.815 94 L CB 2.671 44.741 42.059 0.019 0.000 1.268 94 L HN 0.486 8.724 8.230 0.013 0.000 0.428 95 A N 0.135 123.201 122.820 0.410 0.000 2.549 95 A HA 0.760 5.572 4.320 0.582 -0.142 0.297 95 A C -2.219 175.738 177.584 0.621 0.000 1.061 95 A CA -1.305 51.081 52.037 0.582 0.000 0.690 95 A CB 3.950 23.321 19.000 0.617 0.000 1.287 95 A HN 0.129 8.462 8.150 0.304 0.000 0.402 96 R N 2.195 122.932 120.500 0.396 0.000 2.543 96 R HA -0.080 4.220 4.340 -0.066 0.000 0.277 96 R C -0.910 175.678 176.300 0.480 0.000 1.074 96 R CA 0.273 56.463 56.100 0.151 0.000 1.076 96 R CB 1.462 31.743 30.300 -0.031 0.000 0.993 96 R HN 0.196 8.746 8.270 0.467 0.000 0.459 97 W N 5.708 127.109 121.300 0.169 0.000 3.583 97 W HA 0.367 5.014 4.660 -0.021 0.000 0.376 97 W C -0.221 176.307 176.519 0.015 0.000 1.282 97 W CA -1.023 56.359 57.345 0.062 0.000 0.959 97 W CB 2.682 32.176 29.460 0.057 0.000 1.968 97 W HN -0.108 8.344 8.180 0.452 0.000 0.640 98 T N 0.612 115.045 114.554 -0.203 0.000 2.759 98 T HA -0.299 3.953 4.350 -0.164 0.000 0.269 98 T C -0.476 174.272 174.700 0.080 0.000 1.042 98 T CA 2.449 64.483 62.100 -0.111 0.000 1.140 98 T CB 0.081 68.858 68.868 -0.151 0.000 0.864 98 T HN -0.144 7.629 8.240 -0.777 0.000 0.455 99 D N -1.152 119.389 120.400 0.236 0.000 2.256 99 D HA 0.028 4.766 4.640 0.164 0.000 0.250 99 D C 0.077 176.514 176.300 0.227 0.000 1.093 99 D CA -0.851 53.298 54.000 0.249 0.000 0.882 99 D CB 1.338 42.356 40.800 0.363 0.000 1.185 99 D HN -0.633 7.947 8.370 0.382 0.019 0.437 100 C N 2.772 122.142 119.300 0.116 0.000 2.432 100 C HA -0.246 4.215 4.460 0.002 0.000 0.282 100 C C 0.548 175.497 174.990 -0.069 0.000 1.388 100 C CA 0.394 59.425 59.018 0.021 0.000 1.777 100 C CB 0.370 28.119 27.740 0.015 0.000 1.882 100 C HN 0.464 8.757 8.230 0.105 0.000 0.520 101 R N -0.472 120.026 120.500 -0.002 0.000 2.679 101 R HA -0.153 4.126 4.340 -0.102 0.000 0.268 101 R C -0.818 175.354 176.300 -0.213 0.000 1.044 101 R CA 0.528 56.552 56.100 -0.128 0.000 1.105 101 R CB 0.343 30.518 30.300 -0.207 0.000 0.989 101 R HN -0.826 7.652 8.270 0.102 -0.147 0.447 102 Y N 0.848 121.077 120.300 -0.119 0.000 2.326 102 Y HA 0.010 4.845 4.550 0.170 -0.183 0.333 102 Y C 0.817 176.521 175.900 -0.328 0.000 1.240 102 Y CA 0.664 58.732 58.100 -0.052 0.000 1.365 102 Y CB 0.735 39.178 38.460 -0.028 0.000 1.289 102 Y HN 0.105 8.415 8.280 0.050 0.000 0.548 103 Y N -1.044 119.342 120.300 0.143 0.000 2.562 103 Y HA 0.298 4.831 4.550 -0.029 0.000 0.345 103 Y C -2.324 173.410 175.900 -0.275 0.000 1.045 103 Y CA -2.612 55.442 58.100 -0.076 0.000 1.028 103 Y CB 2.849 41.256 38.460 -0.087 0.000 1.297 103 Y HN -0.100 8.386 8.280 0.344 0.000 0.463 104 P HA 0.158 4.627 4.420 -0.130 -0.126 0.271 104 P C -1.817 175.301 177.300 -0.304 0.000 1.220 104 P CA -0.217 62.790 63.100 -0.154 0.000 0.768 104 P CB 0.077 31.707 31.700 -0.117 0.000 0.848 105 A N 1.797 124.460 122.820 -0.263 0.000 2.533 105 A HA 0.806 5.082 4.320 -0.229 -0.093 0.293 105 A C -2.107 175.441 177.584 -0.059 0.000 1.228 105 A CA -1.287 50.612 52.037 -0.230 0.000 0.689 105 A CB 4.160 22.983 19.000 -0.295 0.000 1.303 105 A HN 0.779 8.829 8.150 -0.168 0.000 0.444 106 K N -3.113 117.298 120.400 0.019 0.000 2.508 106 K HA 0.849 5.315 4.320 -0.005 -0.149 0.260 106 K C -1.191 175.466 176.600 0.094 0.000 0.949 106 K CA -1.687 54.619 56.287 0.031 0.000 0.834 106 K CB 4.076 36.587 32.500 0.018 0.000 1.365 106 K HN 0.496 8.786 8.250 0.065 0.000 0.437 107 I N 1.966 122.588 120.570 0.087 0.000 2.471 107 I HA -0.065 4.356 4.170 0.209 -0.125 0.286 107 I C 0.410 176.600 176.117 0.122 0.000 1.079 107 I CA 1.307 62.697 61.300 0.151 0.000 1.398 107 I CB -0.031 38.073 38.000 0.173 0.000 1.403 107 I HN 0.803 9.032 8.210 0.032 0.000 0.530 108 E N 8.473 128.754 120.200 0.136 0.000 2.251 108 E HA 0.077 4.476 4.350 0.080 0.000 0.194 108 E C -0.521 176.130 176.600 0.085 0.000 0.964 108 E CA 0.334 56.794 56.400 0.100 0.000 0.868 108 E CB 1.626 31.385 29.700 0.099 0.000 0.828 108 E HN 0.727 9.076 8.360 0.172 0.115 0.481 109 A N -1.584 121.295 122.820 0.098 0.000 2.612 109 A HA 0.324 4.674 4.320 0.050 0.000 0.293 109 A C -2.385 175.216 177.584 0.028 0.000 1.075 109 A CA -0.362 51.708 52.037 0.055 0.000 0.680 109 A CB 2.757 21.773 19.000 0.027 0.000 1.279 109 A HN -0.579 7.653 8.150 0.138 0.000 0.411 110 I N -0.548 119.986 120.570 -0.061 0.000 2.499 110 I HA 0.125 3.981 4.170 -0.525 0.000 0.288 110 I C -0.614 175.325 176.117 -0.297 0.000 1.048 110 I CA -0.671 60.469 61.300 -0.267 0.000 1.062 110 I CB 2.711 40.655 38.000 -0.093 0.000 1.238 110 I HN 0.083 8.272 8.210 -0.035 0.000 0.426 111 N N 1.801 120.215 118.700 -0.476 0.000 2.717 111 N HA -0.388 4.166 4.740 -0.310 0.000 0.248 111 N C 1.468 176.891 175.510 -0.146 0.000 1.099 111 N CA 2.174 55.053 53.050 -0.285 0.000 0.843 111 N CB -1.164 37.199 38.487 -0.207 0.000 1.155 111 N HN 0.490 8.362 8.380 -0.848 0.000 0.580 112 K N 0.568 120.899 120.400 -0.116 0.000 2.211 112 K HA -0.167 4.123 4.320 -0.050 0.000 0.204 112 K C 0.389 176.963 176.600 -0.044 0.000 1.047 112 K CA 2.027 58.279 56.287 -0.059 0.000 0.935 112 K CB 0.061 32.538 32.500 -0.038 0.000 0.728 112 K HN 0.170 8.230 8.250 -0.143 0.104 0.452 113 E N -2.393 117.778 120.200 -0.049 0.000 3.843 113 E HA 0.142 4.477 4.350 -0.026 0.000 0.189 113 E C -0.631 175.950 176.600 -0.032 0.000 1.013 113 E CA -0.738 55.644 56.400 -0.031 0.000 1.395 113 E CB -0.017 29.673 29.700 -0.016 0.000 1.136 113 E HN -0.406 7.881 8.360 -0.071 0.031 0.444 114 G N 0.874 109.644 108.800 -0.050 0.000 2.187 114 G HA2 -0.509 3.419 3.960 -0.054 0.000 0.261 114 G HA3 -0.509 3.440 3.960 -0.019 0.000 0.261 114 G C -1.970 172.911 174.900 -0.031 0.000 1.000 114 G CA 1.317 46.392 45.100 -0.041 0.000 0.718 114 G HN -0.238 8.015 8.290 -0.061 0.000 0.519 115 T N -6.222 108.293 114.554 -0.066 0.000 2.787 115 T HA 0.254 4.686 4.350 0.136 0.000 0.297 115 T C -2.101 172.536 174.700 -0.105 0.000 1.221 115 T CA -3.014 59.098 62.100 0.019 0.000 1.006 115 T CB 3.484 72.393 68.868 0.069 0.000 1.328 115 T HN -0.975 7.150 8.240 -0.100 0.054 0.509 116 F N 0.220 120.226 119.950 0.093 0.000 2.334 116 F HA 0.378 5.129 4.527 0.126 -0.148 0.367 116 F C 0.423 176.303 175.800 0.133 0.000 1.115 116 F CA -1.252 56.826 58.000 0.131 0.000 1.116 116 F CB 0.573 39.681 39.000 0.180 0.000 1.230 116 F HN 0.732 9.328 8.300 0.494 0.000 0.484 117 T N 7.954 122.634 114.554 0.210 0.000 2.851 117 T HA 0.262 4.887 4.350 0.180 -0.166 0.298 117 T C -0.622 174.220 174.700 0.235 0.000 0.977 117 T CA 1.213 63.424 62.100 0.184 0.000 1.126 117 T CB 0.496 69.431 68.868 0.112 0.000 0.916 117 T HN 0.288 8.607 8.240 0.133 0.000 0.529 118 V N 0.846 120.916 119.914 0.260 0.000 3.007 118 V HA 0.927 5.345 4.120 0.244 -0.151 0.311 118 V C -2.793 173.474 176.094 0.289 0.000 1.120 118 V CA -3.247 59.230 62.300 0.294 0.000 0.980 118 V CB 3.545 35.604 31.823 0.394 0.000 1.033 118 V HN 1.023 9.364 8.190 0.252 0.000 0.429 119 Q N 1.581 121.532 119.800 0.251 0.000 2.340 119 Q HA 0.775 5.431 4.340 0.206 -0.192 0.268 119 Q C -1.355 174.791 176.000 0.243 0.000 1.031 119 Q CA -2.129 53.799 55.803 0.208 0.000 0.804 119 Q CB 4.252 33.061 28.738 0.118 0.000 1.286 119 Q HN 0.514 8.914 8.270 0.216 0.000 0.448 120 F N 3.188 123.018 119.950 -0.200 0.000 2.380 120 F HA 0.316 4.733 4.527 -0.183 0.000 0.321 120 F C 2.089 177.737 175.800 -0.252 0.000 1.103 120 F CA -2.262 55.542 58.000 -0.326 0.000 1.067 120 F CB 2.127 40.666 39.000 -0.769 0.000 1.265 120 F HN 0.371 8.771 8.300 0.168 0.000 0.517 121 Y N 1.134 121.388 120.300 -0.076 0.000 2.315 121 Y HA -0.452 4.068 4.550 -0.051 0.000 0.288 121 Y C 0.404 176.285 175.900 -0.032 0.000 1.154 121 Y CA 2.640 60.703 58.100 -0.063 0.000 1.229 121 Y CB -0.574 37.831 38.460 -0.091 0.000 0.980 121 Y HN 0.193 8.480 8.280 0.011 0.000 0.540 122 D N -0.828 119.197 120.400 -0.625 0.000 2.264 122 D HA -0.144 4.362 4.640 -0.223 0.000 0.208 122 D C 1.085 177.288 176.300 -0.162 0.000 0.966 122 D CA 0.403 54.175 54.000 -0.380 0.000 0.864 122 D CB 0.141 40.622 40.800 -0.531 0.000 0.933 122 D HN -0.425 7.251 8.370 -1.108 0.029 0.499 123 G N -2.333 106.395 108.800 -0.119 0.000 2.259 123 G HA2 -0.371 3.579 3.960 -0.016 0.000 0.217 123 G HA3 -0.371 3.568 3.960 -0.034 0.000 0.217 123 G C -0.417 174.466 174.900 -0.027 0.000 1.001 123 G CA -0.341 44.733 45.100 -0.044 0.000 0.627 123 G HN -0.124 7.912 8.290 -0.144 0.168 0.501 124 V N 2.780 122.658 119.914 -0.060 0.000 2.901 124 V HA -0.103 4.028 4.120 0.018 0.000 0.307 124 V C -1.007 175.124 176.094 0.062 0.000 1.084 124 V CA 0.968 63.266 62.300 -0.004 0.000 1.184 124 V CB 0.686 32.506 31.823 -0.006 0.000 0.941 124 V HN -0.289 7.752 8.190 -0.127 0.073 0.493 125 I N 6.683 127.322 120.570 0.115 0.000 2.498 125 I HA 0.775 5.257 4.170 0.192 -0.196 0.290 125 I C -0.371 175.842 176.117 0.161 0.000 1.032 125 I CA -1.520 59.870 61.300 0.150 0.000 1.073 125 I CB 2.993 41.051 38.000 0.097 0.000 1.251 125 I HN 0.171 8.435 8.210 0.091 0.000 0.426 126 R N 4.813 125.436 120.500 0.206 0.000 2.831 126 R HA 0.439 4.793 4.340 0.023 0.000 0.266 126 R C -2.152 174.213 176.300 0.107 0.000 1.051 126 R CA -2.483 53.665 56.100 0.080 0.000 0.943 126 R CB 4.435 34.665 30.300 -0.117 0.000 1.228 126 R HN 0.658 9.094 8.270 0.275 0.000 0.467 127 C N 0.049 119.374 119.300 0.042 0.000 2.455 127 C HA 0.789 5.513 4.460 0.147 -0.176 0.320 127 C C -0.619 174.407 174.990 0.061 0.000 1.226 127 C CA -1.428 57.639 59.018 0.081 0.000 1.569 127 C CB 1.844 29.613 27.740 0.048 0.000 2.200 127 C HN 0.355 8.568 8.230 -0.030 0.000 0.491 128 L N 2.252 123.564 121.223 0.148 0.000 2.403 128 L HA 0.272 4.621 4.340 0.015 0.000 0.253 128 L C -1.539 175.468 176.870 0.228 0.000 1.045 128 L CA -1.264 53.654 54.840 0.130 0.000 0.845 128 L CB 4.065 46.235 42.059 0.185 0.000 1.447 128 L HN 0.753 9.014 8.230 0.231 0.108 0.411 129 K N 0.342 120.850 120.400 0.179 0.000 2.098 129 K HA 0.241 4.762 4.320 0.336 0.000 0.257 129 K C 1.805 178.500 176.600 0.157 0.000 0.999 129 K CA -1.281 55.147 56.287 0.235 0.000 0.924 129 K CB 0.809 33.422 32.500 0.188 0.000 1.028 129 K HN 0.511 8.811 8.250 0.083 0.000 0.466 130 R N 3.163 123.656 120.500 -0.012 0.000 2.170 130 R HA -0.292 3.734 4.340 -0.525 0.000 0.242 130 R C 1.926 178.183 176.300 -0.072 0.000 1.145 130 R CA 2.883 58.811 56.100 -0.286 0.000 0.984 130 R CB -1.055 29.017 30.300 -0.381 0.000 0.869 130 R HN 0.640 8.996 8.270 0.144 0.000 0.455 131 M N -3.065 116.568 119.600 0.056 0.000 2.549 131 M HA -0.192 4.280 4.480 -0.014 0.000 0.260 131 M C 0.207 176.496 176.300 -0.019 0.000 1.076 131 M CA 2.219 57.546 55.300 0.045 0.000 1.090 131 M CB -0.427 32.226 32.600 0.087 0.000 1.418 131 M HN -0.150 8.168 8.290 0.103 0.034 0.486 132 H N -5.323 113.802 119.070 0.093 0.000 2.784 132 H HA 0.280 4.951 4.556 0.192 0.000 0.273 132 H C -1.651 173.830 175.328 0.254 0.000 1.112 132 H CA -0.374 55.774 56.048 0.167 0.000 1.162 132 H CB 1.748 31.590 29.762 0.132 0.000 1.586 132 H HN -0.422 7.853 8.280 0.287 0.178 0.548 133 I N -0.836 119.890 120.570 0.261 0.000 2.608 133 I HA 0.544 5.071 4.170 0.348 -0.149 0.295 133 I C -1.623 174.610 176.117 0.193 0.000 1.049 133 I CA -1.010 60.446 61.300 0.259 0.000 1.063 133 I CB 3.388 41.510 38.000 0.204 0.000 1.248 133 I HN -0.773 7.432 8.210 0.155 0.098 0.424 134 K N 2.987 123.499 120.400 0.187 0.000 2.477 134 K HA 0.388 4.796 4.320 0.147 0.000 0.255 134 K C -1.455 175.218 176.600 0.122 0.000 0.952 134 K CA -2.202 54.149 56.287 0.107 0.000 0.826 134 K CB 4.442 36.871 32.500 -0.118 0.000 1.331 134 K HN 0.781 9.053 8.250 0.206 0.102 0.437 135 A N 2.871 125.778 122.820 0.146 0.000 2.450 135 A HA 0.001 4.266 4.320 -0.092 0.000 0.255 135 A C 0.041 177.600 177.584 -0.041 0.000 1.096 135 A CA 0.229 52.279 52.037 0.023 0.000 0.778 135 A CB 0.110 19.169 19.000 0.098 0.000 1.031 135 A HN 0.347 8.603 8.150 0.177 0.000 0.494 136 M N 2.843 122.398 119.600 -0.075 0.000 2.245 136 M HA 0.173 4.601 4.480 -0.086 0.000 0.330 136 M C -1.634 174.629 176.300 -0.063 0.000 1.098 136 M CA -1.365 53.889 55.300 -0.077 0.000 1.172 136 M CB -0.501 32.050 32.600 -0.080 0.000 1.467 136 M HN -0.166 8.063 8.290 -0.102 0.000 0.454 137 P HA 0.238 4.633 4.420 -0.041 0.000 0.274 137 P C 0.170 177.443 177.300 -0.045 0.000 1.246 137 P CA -0.782 62.289 63.100 -0.050 0.000 0.795 137 P CB 0.837 32.505 31.700 -0.054 0.000 1.006 138 E N 0.044 120.222 120.200 -0.036 0.000 2.160 138 E HA -0.402 3.930 4.350 -0.031 0.000 0.195 138 E C 1.506 178.079 176.600 -0.044 0.000 0.991 138 E CA 3.610 59.990 56.400 -0.034 0.000 0.810 138 E CB -0.736 28.949 29.700 -0.025 0.000 0.742 138 E HN 0.532 8.874 8.360 -0.030 0.000 0.466 139 D N -2.195 118.177 120.400 -0.047 0.000 2.263 139 D HA -0.261 4.347 4.640 -0.053 0.000 0.208 139 D C 1.035 177.302 176.300 -0.055 0.000 0.971 139 D CA 2.607 56.576 54.000 -0.052 0.000 0.867 139 D CB -0.526 40.244 40.800 -0.050 0.000 0.929 139 D HN 0.382 8.708 8.370 -0.045 0.016 0.492 140 A N -2.550 120.236 122.820 -0.056 0.000 2.251 140 A HA -0.051 4.231 4.320 -0.063 0.000 0.209 140 A C 0.112 177.662 177.584 -0.057 0.000 1.187 140 A CA 1.141 53.142 52.037 -0.061 0.000 0.823 140 A CB 0.604 19.564 19.000 -0.067 0.000 0.846 140 A HN -0.389 7.565 8.150 -0.055 0.163 0.486 141 K N -1.575 118.795 120.400 -0.050 0.000 2.567 141 K HA 0.071 4.365 4.320 -0.044 0.000 0.199 141 K C 0.804 177.380 176.600 -0.041 0.000 1.412 141 K CA -0.492 55.770 56.287 -0.043 0.000 1.020 141 K CB 2.450 34.927 32.500 -0.039 0.000 1.487 141 K HN -0.471 7.569 8.250 -0.050 0.180 0.531 142 G N 1.110 109.882 108.800 -0.047 0.000 2.828 142 G HA2 -0.310 3.609 3.960 -0.068 0.000 0.463 142 G HA3 -0.310 3.616 3.960 -0.057 0.000 0.463 142 G C -1.643 173.222 174.900 -0.060 0.000 1.394 142 G CA -0.383 44.682 45.100 -0.058 0.000 0.862 142 G HN -0.166 8.096 8.290 -0.047 0.000 0.540 143 Q N -3.252 116.491 119.800 -0.095 0.000 2.461 143 Q HA -0.399 3.818 4.340 -0.206 0.000 0.264 143 Q C -1.271 174.639 176.000 -0.149 0.000 1.085 143 Q CA 0.535 56.261 55.803 -0.129 0.000 1.006 143 Q CB -1.205 27.504 28.738 -0.049 0.000 1.437 143 Q HN 0.151 8.358 8.270 -0.105 0.000 0.514 144 D N -2.825 117.487 120.400 -0.146 0.000 2.384 144 D HA -0.154 4.534 4.640 0.080 0.000 0.244 144 D C -0.591 175.547 176.300 -0.270 0.000 1.251 144 D CA -0.306 53.650 54.000 -0.074 0.000 0.961 144 D CB 0.796 41.577 40.800 -0.033 0.000 1.116 144 D HN -0.489 7.764 8.370 -0.140 0.033 0.484 145 W N -3.859 117.431 121.300 -0.018 0.000 2.467 145 W HA 0.103 4.754 4.660 -0.014 0.000 0.369 145 W C -0.908 175.603 176.519 -0.013 0.000 0.938 145 W CA -1.431 55.905 57.345 -0.015 0.000 1.845 145 W CB 0.846 30.297 29.460 -0.014 0.000 1.167 145 W HN 0.126 8.443 8.180 0.229 0.000 0.558 146 I N 1.992 122.629 120.570 0.113 0.000 2.741 146 I HA -0.337 3.884 4.170 0.086 0.000 0.288 146 I C 0.985 177.133 176.117 0.051 0.000 1.192 146 I CA 0.708 62.049 61.300 0.069 0.000 1.426 146 I CB -1.126 36.891 38.000 0.029 0.000 1.367 146 I HN -0.608 7.863 8.210 0.058 -0.226 0.563 147 A N 7.245 130.101 122.820 0.060 0.000 2.799 147 A HA -0.289 4.062 4.320 0.052 0.000 0.287 147 A C -0.825 176.797 177.584 0.062 0.000 1.484 147 A CA 1.385 53.451 52.037 0.049 0.000 0.813 147 A CB -1.391 17.623 19.000 0.023 0.000 1.009 147 A HN 0.603 8.793 8.150 0.067 0.000 0.545 148 L N -1.946 119.350 121.223 0.120 0.000 3.209 148 L HA 0.165 4.572 4.340 0.111 0.000 0.279 148 L C 0.258 177.279 176.870 0.252 0.000 1.301 148 L CA -0.705 54.240 54.840 0.175 0.000 1.004 148 L CB 0.479 42.629 42.059 0.152 0.000 1.402 148 L HN -0.470 7.815 8.230 0.153 0.037 0.577 149 V N -1.265 118.738 119.914 0.148 0.000 3.032 149 V HA -0.050 4.124 4.120 0.090 0.000 0.307 149 V C 0.056 176.201 176.094 0.084 0.000 1.097 149 V CA 0.370 62.728 62.300 0.097 0.000 1.191 149 V CB 0.059 31.916 31.823 0.055 0.000 0.964 149 V HN -0.438 7.753 8.190 0.112 0.066 0.494 150 K N 5.148 125.575 120.400 0.046 0.000 2.187 150 K HA -0.028 4.324 4.320 0.054 0.000 0.247 150 K C -1.093 175.523 176.600 0.027 0.000 1.019 150 K CA -0.242 56.065 56.287 0.032 0.000 0.893 150 K CB 0.186 32.684 32.500 -0.002 0.000 1.025 150 K HN 0.316 8.578 8.250 0.020 0.000 0.500 151 A N 0.000 122.834 122.820 0.023 0.000 0.000 151 A HA 0.000 4.328 4.320 0.014 0.000 0.000 151 A CA 0.000 52.047 52.037 0.017 0.000 0.000 151 A CB 0.000 19.013 19.000 0.021 0.000 0.000 151 A HN 0.000 8.164 8.150 0.024 0.000 0.000