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 1u5s_1_B DATA FIRST_RESID 72 DATA SEQUENCE GSMGVPICGA CRRPIEGRVV NAMGKQWHVE HFVCAKCEKP FLGHRHYERK DATA SEQUENCE GLAYCETHYN QLFGDV 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 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 72 G C 0.000 174.893 174.900 -0.011 0.000 0.946 72 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 73 S N 1.312 117.004 115.700 -0.013 0.000 2.603 73 S HA 0.145 4.606 4.470 -0.015 0.000 0.268 73 S C 0.433 175.023 174.600 -0.017 0.000 1.317 73 S CA -0.678 57.513 58.200 -0.015 0.000 1.012 73 S CB 0.894 64.085 63.200 -0.015 0.000 0.926 73 S HN -0.288 8.014 8.310 -0.012 0.000 0.539 74 M N 1.404 120.992 119.600 -0.020 0.000 2.203 74 M HA -0.164 4.303 4.480 -0.022 0.000 0.285 74 M C 0.562 176.847 176.300 -0.025 0.000 1.093 74 M CA 1.142 56.428 55.300 -0.024 0.000 1.126 74 M CB 0.194 32.777 32.600 -0.029 0.000 1.374 74 M HN 0.114 8.392 8.290 -0.020 0.000 0.426 75 G N 0.058 108.842 108.800 -0.027 0.000 5.312 75 G HA2 0.126 4.067 3.960 -0.030 0.000 0.204 75 G HA3 0.126 4.072 3.960 -0.023 0.000 0.204 75 G C -1.767 173.114 174.900 -0.032 0.000 1.097 75 G CA -0.099 44.984 45.100 -0.028 0.000 0.621 75 G HN 0.165 8.438 8.290 -0.028 0.000 0.290 76 V N 1.032 120.922 119.914 -0.041 0.000 2.852 76 V HA 0.312 4.406 4.120 -0.044 0.000 0.300 76 V C -2.251 173.801 176.094 -0.071 0.000 1.205 76 V CA -2.101 60.171 62.300 -0.047 0.000 0.940 76 V CB 2.533 34.335 31.823 -0.035 0.000 1.047 76 V HN -0.400 7.764 8.190 -0.044 0.000 0.429 77 P HA 0.295 4.635 4.420 -0.132 0.000 0.274 77 P C -1.888 175.310 177.300 -0.171 0.000 1.246 77 P CA -0.913 62.105 63.100 -0.136 0.000 0.795 77 P CB 0.914 32.525 31.700 -0.148 0.000 1.006 78 I N -1.537 118.896 120.570 -0.227 0.000 2.500 78 I HA 0.190 4.504 4.170 -0.221 -0.276 0.286 78 I C -1.024 174.864 176.117 -0.382 0.000 1.063 78 I CA -1.163 59.988 61.300 -0.248 0.000 1.062 78 I CB 3.128 41.022 38.000 -0.178 0.000 1.223 78 I HN -0.012 8.052 8.210 -0.243 0.000 0.435 79 C N 8.426 127.462 119.300 -0.439 0.000 2.601 79 C HA -0.069 4.155 4.460 -0.544 -0.090 0.405 79 C C 1.813 176.521 174.990 -0.469 0.000 1.441 79 C CA -0.290 58.456 59.018 -0.455 0.000 1.555 79 C CB -0.442 27.114 27.740 -0.306 0.000 2.450 79 C HN 0.495 8.454 8.230 -0.452 0.000 0.614 80 G N 6.324 114.468 108.800 -1.093 0.000 2.653 80 G HA2 -0.209 3.354 3.960 -0.662 0.000 0.212 80 G HA3 -0.209 2.451 3.960 -2.167 0.000 0.212 80 G C -1.089 173.552 174.900 -0.431 0.000 1.138 80 G CA 1.000 45.374 45.100 -1.210 0.000 0.782 80 G HN 0.940 8.176 8.290 -1.578 0.106 0.535 81 A N -1.990 120.865 122.820 0.057 0.000 1.887 81 A HA -0.058 4.585 4.320 0.539 0.000 0.212 81 A C -0.100 177.562 177.584 0.129 0.000 1.198 81 A CA 1.703 53.969 52.037 0.383 0.000 0.628 81 A CB 0.920 20.224 19.000 0.508 0.000 0.847 81 A HN -0.489 7.537 8.150 -0.012 0.116 0.449 82 C N -6.306 113.055 119.300 0.102 0.000 3.336 82 C HA 0.372 4.840 4.460 0.013 0.000 0.291 82 C C -0.179 174.830 174.990 0.032 0.000 1.363 82 C CA -1.826 57.221 59.018 0.049 0.000 1.737 82 C CB -0.034 27.747 27.740 0.069 0.000 2.274 82 C HN -0.691 7.642 8.230 0.172 0.000 0.663 83 R N -2.175 118.313 120.500 -0.019 0.000 3.416 83 R HA -0.473 3.839 4.340 -0.128 -0.049 0.263 83 R C -1.176 175.112 176.300 -0.020 0.000 1.053 83 R CA 1.163 57.226 56.100 -0.061 0.000 0.705 83 R CB -2.999 27.274 30.300 -0.045 0.000 1.124 83 R HN 0.394 8.580 8.270 -0.045 0.057 0.444 84 R N -1.885 118.631 120.500 0.027 0.000 2.637 84 R HA 0.434 4.800 4.340 0.042 0.000 0.291 84 R C -2.412 173.909 176.300 0.034 0.000 0.963 84 R CA -3.613 52.534 56.100 0.079 0.000 0.901 84 R CB 2.404 32.827 30.300 0.205 0.000 1.160 84 R HN -0.449 7.839 8.270 0.038 0.005 0.457 85 P HA -0.019 4.546 4.420 -0.064 -0.183 0.260 85 P C -0.272 177.041 177.300 0.022 0.000 1.207 85 P CA -0.127 62.966 63.100 -0.013 0.000 0.780 85 P CB -0.305 31.396 31.700 0.002 0.000 0.789 86 I N 5.493 126.001 120.570 -0.103 0.000 2.882 86 I HA -0.187 4.083 4.170 0.167 0.000 0.286 86 I C -0.241 175.891 176.117 0.025 0.000 1.139 86 I CA 0.862 62.110 61.300 -0.087 0.000 1.379 86 I CB 1.346 39.152 38.000 -0.322 0.000 1.410 86 I HN 0.743 8.703 8.210 -0.171 0.147 0.594 87 E N 1.067 121.317 120.200 0.083 0.000 3.364 87 E HA 0.160 4.519 4.350 0.015 0.000 0.305 87 E C -1.208 175.416 176.600 0.041 0.000 1.141 87 E CA -0.074 56.352 56.400 0.043 0.000 1.079 87 E CB 0.118 29.845 29.700 0.045 0.000 1.343 87 E HN 0.207 8.663 8.360 0.160 0.000 0.391 88 G N 1.041 109.861 108.800 0.033 0.000 3.141 88 G HA2 -0.003 3.966 3.960 0.016 0.000 0.140 88 G HA3 -0.003 3.977 3.960 0.034 0.000 0.140 88 G C -1.339 173.570 174.900 0.015 0.000 1.162 88 G CA 0.112 45.227 45.100 0.025 0.000 1.485 88 G HN -0.243 8.060 8.290 0.022 0.000 0.713 89 R N 2.178 122.692 120.500 0.023 0.000 2.343 89 R HA 0.380 4.720 4.340 -0.000 0.000 0.320 89 R C -1.457 174.848 176.300 0.007 0.000 0.956 89 R CA -0.538 55.569 56.100 0.011 0.000 0.836 89 R CB 1.241 31.550 30.300 0.015 0.000 1.151 89 R HN 0.118 8.412 8.270 0.040 0.000 0.450 90 V N 3.239 123.140 119.914 -0.021 0.000 2.837 90 V HA 0.149 4.239 4.120 -0.049 0.000 0.310 90 V C -0.511 175.548 176.094 -0.058 0.000 1.059 90 V CA -1.097 61.173 62.300 -0.050 0.000 1.004 90 V CB 1.762 33.536 31.823 -0.082 0.000 1.045 90 V HN 0.271 8.446 8.190 -0.025 0.000 0.465 91 V N 4.097 123.964 119.914 -0.078 0.000 2.407 91 V HA 0.106 4.125 4.120 -0.170 0.000 0.291 91 V C -1.720 174.269 176.094 -0.175 0.000 1.018 91 V CA -1.220 60.968 62.300 -0.187 0.000 0.842 91 V CB 2.268 33.887 31.823 -0.341 0.000 0.996 91 V HN -0.073 8.150 8.190 -0.058 -0.068 0.426 92 N N 8.507 127.105 118.700 -0.169 0.000 2.415 92 N HA 0.172 5.135 4.740 -0.037 -0.246 0.246 92 N C -1.491 173.935 175.510 -0.139 0.000 1.078 92 N CA 0.093 53.086 53.050 -0.095 0.000 0.942 92 N CB 0.644 39.088 38.487 -0.072 0.000 1.140 92 N HN 0.429 8.712 8.380 -0.161 0.000 0.501 93 A N 3.126 125.928 122.820 -0.029 0.000 2.556 93 A HA 0.305 4.570 4.320 -0.092 0.000 0.294 93 A C -1.062 176.657 177.584 0.226 0.000 1.091 93 A CA -0.726 51.253 52.037 -0.097 0.000 0.704 93 A CB 3.012 21.620 19.000 -0.653 0.000 1.300 93 A HN -0.322 7.972 8.150 0.239 0.000 0.406 94 M N -2.501 117.187 119.600 0.147 0.000 2.811 94 M HA -0.444 4.116 4.480 0.133 0.000 0.183 94 M C 0.428 176.840 176.300 0.188 0.000 0.618 94 M CA 0.592 56.016 55.300 0.205 0.000 0.633 94 M CB -2.308 30.512 32.600 0.366 0.000 2.305 94 M HN 0.590 9.093 8.290 0.070 -0.170 0.472 95 G N -6.312 102.565 108.800 0.127 0.000 2.176 95 G HA2 -0.425 3.558 3.960 0.039 0.000 0.252 95 G HA3 -0.425 3.569 3.960 0.058 0.000 0.252 95 G C -0.672 174.265 174.900 0.061 0.000 1.024 95 G CA 0.364 45.506 45.100 0.070 0.000 0.755 95 G HN 0.300 8.586 8.290 0.106 0.067 0.507 96 K N -1.599 118.872 120.400 0.119 0.000 1.850 96 K HA 0.548 4.807 4.320 -0.102 0.000 0.251 96 K C -1.873 174.636 176.600 -0.152 0.000 0.971 96 K CA -1.612 54.646 56.287 -0.049 0.000 0.853 96 K CB 3.210 35.638 32.500 -0.121 0.000 1.870 96 K HN -0.074 8.137 8.250 0.236 0.180 0.704 97 Q N -2.357 117.135 119.800 -0.513 0.000 2.359 97 Q HA 0.647 5.064 4.340 -0.180 -0.185 0.274 97 Q C -1.820 173.702 176.000 -0.797 0.000 1.074 97 Q CA -0.973 54.574 55.803 -0.426 0.000 0.810 97 Q CB 4.712 33.258 28.738 -0.321 0.000 1.342 97 Q HN 0.271 8.082 8.270 -0.765 0.000 0.427 98 W N -1.542 119.645 121.300 -0.188 0.000 3.129 98 W HA 0.240 4.876 4.660 -0.039 0.000 0.333 98 W C -1.098 175.380 176.519 -0.067 0.000 1.141 98 W CA -0.840 56.463 57.345 -0.071 0.000 1.224 98 W CB 3.507 33.008 29.460 0.069 0.000 1.393 98 W HN 0.592 8.750 8.180 -0.011 0.016 0.499 99 H N 2.120 121.336 119.070 0.244 0.000 3.034 99 H HA -0.258 4.307 4.556 0.015 0.000 0.324 99 H C 1.505 176.890 175.328 0.096 0.000 1.015 99 H CA 2.118 58.202 56.048 0.060 0.000 1.429 99 H CB 0.169 29.830 29.762 -0.168 0.000 1.429 99 H HN 0.088 8.512 8.280 0.239 0.000 0.585 100 V N 3.651 123.668 119.914 0.171 0.000 2.944 100 V HA -0.444 3.784 4.120 0.179 0.000 0.265 100 V C 0.831 177.003 176.094 0.130 0.000 1.125 100 V CA 3.749 66.134 62.300 0.143 0.000 1.145 100 V CB -0.300 31.567 31.823 0.074 0.000 0.725 100 V HN -0.259 8.017 8.190 0.143 0.000 0.510 101 E N -2.735 117.492 120.200 0.046 0.000 2.307 101 E HA -0.151 4.204 4.350 0.007 0.000 0.195 101 E C 0.025 176.668 176.600 0.072 0.000 0.975 101 E CA 1.078 57.454 56.400 -0.040 0.000 0.878 101 E CB -0.032 29.533 29.700 -0.226 0.000 0.845 101 E HN 0.401 8.699 8.360 0.033 0.081 0.488 102 H N -2.681 116.541 119.070 0.255 0.000 2.575 102 H HA 0.020 4.662 4.556 0.145 0.000 0.267 102 H C 0.197 175.696 175.328 0.285 0.000 0.966 102 H CA -0.286 55.911 56.048 0.250 0.000 1.165 102 H CB 1.019 30.984 29.762 0.337 0.000 1.433 102 H HN -0.372 7.864 8.280 0.141 0.129 0.544 103 F N 3.393 123.499 119.950 0.260 0.000 2.434 103 F HA 0.024 4.554 4.527 0.004 0.000 0.358 103 F C -2.135 173.776 175.800 0.184 0.000 1.136 103 F CA 0.611 58.690 58.000 0.132 0.000 1.157 103 F CB -0.537 38.508 39.000 0.075 0.000 1.167 103 F HN -0.303 8.246 8.300 0.491 0.046 0.539 104 V N -1.484 118.204 119.914 -0.376 0.000 3.156 104 V HA 0.495 4.332 4.120 -0.689 -0.130 0.311 104 V C -2.200 173.697 176.094 -0.329 0.000 1.208 104 V CA -3.649 58.417 62.300 -0.390 0.000 1.063 104 V CB 3.877 35.532 31.823 -0.280 0.000 1.098 104 V HN -0.556 7.343 8.190 -0.485 0.000 0.452 105 C N -0.666 118.493 119.300 -0.235 0.000 2.679 105 C HA -0.193 4.285 4.460 0.056 0.015 0.417 105 C C 0.861 175.666 174.990 -0.308 0.000 1.302 105 C CA 0.131 59.109 59.018 -0.066 0.000 1.973 105 C CB 1.135 28.951 27.740 0.127 0.000 2.715 105 C HN -0.202 7.837 8.230 -0.437 -0.072 0.628 106 A N 5.128 127.575 122.820 -0.620 0.000 2.476 106 A HA 0.076 4.162 4.320 -0.390 0.000 0.263 106 A C -0.704 176.679 177.584 -0.336 0.000 1.342 106 A CA 0.801 52.470 52.037 -0.614 0.000 0.926 106 A CB -0.794 17.659 19.000 -0.911 0.000 1.019 106 A HN 0.929 8.398 8.150 -0.903 0.139 0.515 107 K N -1.847 118.461 120.400 -0.154 0.000 2.603 107 K HA 0.111 4.438 4.320 0.012 0.000 0.205 107 K C -0.247 176.245 176.600 -0.181 0.000 1.500 107 K CA 0.889 57.151 56.287 -0.042 0.000 1.059 107 K CB 1.604 34.157 32.500 0.088 0.000 1.416 107 K HN -0.051 7.991 8.250 -0.162 0.111 0.562 108 C N -3.759 115.448 119.300 -0.156 0.000 3.730 108 C HA 0.474 4.855 4.460 -0.131 0.000 0.397 108 C C -0.443 174.506 174.990 -0.069 0.000 1.468 108 C CA -0.947 58.002 59.018 -0.115 0.000 1.931 108 C CB 2.251 29.977 27.740 -0.022 0.000 2.773 108 C HN -0.543 7.637 8.230 -0.083 0.000 0.692 109 E N -1.770 118.372 120.200 -0.096 0.000 2.372 109 E HA -0.412 3.954 4.350 -0.158 -0.111 0.254 109 E C -0.999 175.519 176.600 -0.136 0.000 1.102 109 E CA 0.903 57.231 56.400 -0.120 0.000 0.740 109 E CB -2.828 26.823 29.700 -0.081 0.000 1.292 109 E HN -0.215 8.082 8.360 -0.105 0.000 0.394 110 K N 0.617 120.899 120.400 -0.197 0.000 2.292 110 K HA 0.473 4.701 4.320 -0.154 0.000 0.270 110 K C -2.363 173.884 176.600 -0.588 0.000 1.062 110 K CA -3.435 52.700 56.287 -0.254 0.000 0.916 110 K CB 1.560 33.964 32.500 -0.160 0.000 1.166 110 K HN -0.363 7.823 8.250 -0.184 -0.046 0.458 111 P HA 0.260 4.619 4.420 -0.473 -0.222 0.271 111 P C -0.076 176.960 177.300 -0.439 0.000 1.216 111 P CA -0.549 62.311 63.100 -0.400 0.000 0.771 111 P CB 0.154 31.794 31.700 -0.100 0.000 0.864 112 F N 2.437 122.427 119.950 0.066 0.000 2.759 112 F HA 0.333 4.876 4.527 0.026 0.000 0.322 112 F C 1.101 176.742 175.800 -0.265 0.000 1.199 112 F CA -2.745 55.247 58.000 -0.014 0.000 1.272 112 F CB -2.188 36.971 39.000 0.265 0.000 1.467 112 F HN -0.207 8.087 8.300 -0.011 0.000 0.561 113 L N 2.455 123.506 121.223 -0.286 0.000 2.011 113 L HA -0.279 4.191 4.340 -0.043 -0.156 0.225 113 L C 1.448 178.200 176.870 -0.197 0.000 1.084 113 L CA 2.766 57.492 54.840 -0.189 0.000 0.791 113 L CB -0.225 41.731 42.059 -0.173 0.000 0.898 113 L HN -0.615 7.367 8.230 -0.297 0.070 0.440 114 G N -6.874 101.655 108.800 -0.451 0.000 4.552 114 G HA2 0.165 4.117 3.960 -0.014 0.000 0.281 114 G HA3 0.165 4.124 3.960 -0.001 0.000 0.281 114 G C -1.505 173.446 174.900 0.084 0.000 1.037 114 G CA -0.075 44.967 45.100 -0.096 0.000 0.806 114 G HN 0.063 7.678 8.290 -1.139 -0.009 0.495 115 H N -0.657 118.553 119.070 0.234 0.000 2.771 115 H HA 0.241 4.895 4.556 0.164 0.000 0.344 115 H C -1.483 173.987 175.328 0.236 0.000 1.260 115 H CA -2.208 53.987 56.048 0.245 0.000 1.276 115 H CB 2.519 32.467 29.762 0.310 0.000 1.881 115 H HN -0.837 7.147 8.280 -0.260 0.141 0.615 116 R N 0.560 121.230 120.500 0.283 0.000 2.457 116 R HA 0.112 4.283 4.340 -0.282 0.000 0.284 116 R C -1.575 174.540 176.300 -0.309 0.000 1.024 116 R CA -0.217 55.797 56.100 -0.144 0.000 1.025 116 R CB 1.080 31.247 30.300 -0.223 0.000 1.063 116 R HN 0.375 8.858 8.270 0.356 0.000 0.493 117 H N 0.111 118.713 119.070 -0.780 0.000 2.737 117 H HA 0.254 4.388 4.556 -0.702 0.000 0.358 117 H C -1.880 172.826 175.328 -1.037 0.000 1.187 117 H CA -1.759 53.603 56.048 -1.142 0.000 1.221 117 H CB 2.005 30.678 29.762 -1.815 0.000 1.799 117 H HN -0.027 7.213 8.280 -1.733 0.000 0.568 118 Y N -2.739 117.479 120.300 -0.138 0.000 2.442 118 Y HA 0.185 4.572 4.550 -0.272 0.000 0.344 118 Y C -1.490 174.256 175.900 -0.258 0.000 0.976 118 Y CA -1.369 56.593 58.100 -0.231 0.000 1.040 118 Y CB 2.931 41.309 38.460 -0.137 0.000 1.228 118 Y HN -0.072 8.380 8.280 0.286 0.000 0.451 119 E N 1.717 121.760 120.200 -0.262 0.000 2.202 119 E HA 0.729 5.266 4.350 0.015 -0.178 0.272 119 E C -1.072 175.419 176.600 -0.181 0.000 0.951 119 E CA -1.318 55.015 56.400 -0.112 0.000 0.813 119 E CB 2.765 32.438 29.700 -0.045 0.000 1.151 119 E HN 0.260 8.412 8.360 -0.347 0.000 0.398 120 R N 2.970 123.542 120.500 0.119 0.000 2.515 120 R HA 0.211 4.588 4.340 0.061 0.000 0.278 120 R C -0.802 175.592 176.300 0.155 0.000 1.107 120 R CA -0.626 55.566 56.100 0.153 0.000 0.945 120 R CB 2.773 33.235 30.300 0.269 0.000 1.219 120 R HN 1.055 9.396 8.270 0.214 0.058 0.434 121 K N 3.246 123.663 120.400 0.029 0.000 3.048 121 K HA -0.289 4.022 4.320 -0.015 0.000 0.274 121 K C -0.580 176.063 176.600 0.072 0.000 1.098 121 K CA 1.119 57.424 56.287 0.030 0.000 0.807 121 K CB -1.222 31.309 32.500 0.052 0.000 1.217 121 K HN 0.920 9.150 8.250 -0.034 0.000 0.477 122 G N -4.906 103.936 108.800 0.071 0.000 2.165 122 G HA2 -0.330 3.663 3.960 0.055 0.000 0.226 122 G HA3 -0.330 3.669 3.960 0.065 0.000 0.226 122 G C -1.690 173.251 174.900 0.069 0.000 1.035 122 G CA -0.105 45.035 45.100 0.067 0.000 0.744 122 G HN -0.222 8.053 8.290 0.060 0.051 0.501 123 L N -1.488 119.792 121.223 0.095 0.000 2.445 123 L HA 0.247 4.526 4.340 -0.101 0.000 0.262 123 L C -1.348 175.460 176.870 -0.104 0.000 0.974 123 L CA -1.356 53.476 54.840 -0.013 0.000 0.822 123 L CB 4.061 46.164 42.059 0.072 0.000 1.339 123 L HN -0.387 7.886 8.230 0.146 0.044 0.409 124 A N 1.652 124.250 122.820 -0.370 0.000 2.351 124 A HA 0.454 4.863 4.320 -0.117 -0.159 0.257 124 A C -0.765 176.511 177.584 -0.514 0.000 1.087 124 A CA -0.354 51.472 52.037 -0.351 0.000 0.798 124 A CB 1.254 19.846 19.000 -0.679 0.000 1.033 124 A HN 0.270 8.154 8.150 -0.442 0.000 0.488 125 Y N -1.861 118.533 120.300 0.156 0.000 2.519 125 Y HA 0.128 4.838 4.550 0.266 0.000 0.336 125 Y C -0.415 175.761 175.900 0.460 0.000 1.089 125 Y CA -0.324 57.956 58.100 0.300 0.000 1.025 125 Y CB 4.151 42.813 38.460 0.337 0.000 1.318 125 Y HN 0.852 9.161 8.280 0.219 0.102 0.452 126 C N 2.020 121.672 119.300 0.588 0.000 2.835 126 C HA -0.084 4.889 4.460 0.856 0.000 0.340 126 C C 1.202 176.155 174.990 -0.062 0.000 1.387 126 C CA 1.274 60.565 59.018 0.454 0.000 2.196 126 C CB 0.809 28.645 27.740 0.159 0.000 2.473 126 C HN 0.339 8.920 8.230 0.585 0.000 0.757 127 E N 1.384 121.223 120.200 -0.602 0.000 2.110 127 E HA -0.439 2.158 4.350 -2.921 0.000 0.193 127 E C 1.322 177.614 176.600 -0.512 0.000 0.988 127 E CA 4.198 59.770 56.400 -1.380 0.000 0.804 127 E CB 0.258 29.510 29.700 -0.747 0.000 0.745 127 E HN 0.745 9.030 8.360 -0.126 0.000 0.458 128 T N -1.046 113.301 114.554 -0.344 0.000 2.939 128 T HA -0.197 4.024 4.350 -0.215 0.000 0.254 128 T C 1.256 175.860 174.700 -0.159 0.000 1.041 128 T CA 4.549 66.487 62.100 -0.270 0.000 1.142 128 T CB -0.366 68.305 68.868 -0.327 0.000 0.874 128 T HN 0.197 8.215 8.240 -0.347 0.014 0.452 129 H N 2.524 121.621 119.070 0.044 0.000 2.357 129 H HA -0.251 4.329 4.556 0.039 0.000 0.301 129 H C 1.816 177.206 175.328 0.104 0.000 1.082 129 H CA 3.017 59.130 56.048 0.108 0.000 1.342 129 H CB -0.178 29.731 29.762 0.246 0.000 1.389 129 H HN -0.298 7.750 8.280 -0.386 0.000 0.511 130 Y N 0.237 120.632 120.300 0.158 0.000 2.053 130 Y HA -0.510 4.006 4.550 -0.057 0.000 0.277 130 Y C 1.307 177.205 175.900 -0.003 0.000 1.159 130 Y CA 2.409 60.552 58.100 0.071 0.000 1.125 130 Y CB -0.574 37.976 38.460 0.149 0.000 0.969 130 Y HN 0.097 8.504 8.280 0.393 0.109 0.492 131 N N -2.556 115.957 118.700 -0.313 0.000 2.120 131 N HA -0.360 4.033 4.740 -0.635 -0.035 0.188 131 N C 1.935 177.301 175.510 -0.242 0.000 1.024 131 N CA 2.736 55.543 53.050 -0.405 0.000 0.852 131 N CB -0.245 38.080 38.487 -0.270 0.000 1.003 131 N HN -0.734 7.570 8.380 -0.128 0.000 0.424 132 Q N -0.727 118.992 119.800 -0.135 0.000 2.197 132 Q HA -0.239 4.031 4.340 -0.117 0.000 0.207 132 Q C 1.773 177.669 176.000 -0.173 0.000 0.984 132 Q CA 2.157 57.899 55.803 -0.101 0.000 0.869 132 Q CB -0.062 28.687 28.738 0.017 0.000 0.906 132 Q HN 0.460 8.474 8.270 -0.093 0.201 0.426 133 L N -3.541 117.575 121.223 -0.179 0.000 2.131 133 L HA -0.143 4.011 4.340 -0.309 0.000 0.206 133 L C 0.537 177.111 176.870 -0.494 0.000 1.087 133 L CA 2.756 57.433 54.840 -0.271 0.000 0.767 133 L CB 0.652 42.562 42.059 -0.247 0.000 0.917 133 L HN 0.264 8.186 8.230 -0.119 0.237 0.441 134 F N -4.902 114.865 119.950 -0.305 0.000 1.849 134 F HA 0.061 4.474 4.527 -0.190 0.000 0.231 134 F C -0.404 175.156 175.800 -0.399 0.000 1.263 134 F CA 0.801 58.627 58.000 -0.290 0.000 1.264 134 F CB 2.030 40.897 39.000 -0.222 0.000 2.001 134 F HN -0.117 7.807 8.300 -0.253 0.224 0.138 135 G N -0.622 107.881 108.800 -0.495 0.000 2.165 135 G HA2 -0.268 3.257 3.960 -0.822 0.000 0.226 135 G HA3 -0.268 3.548 3.960 -0.328 -0.053 0.226 135 G C -0.763 174.032 174.900 -0.175 0.000 1.035 135 G CA 0.196 45.002 45.100 -0.490 0.000 0.744 135 G HN -0.046 7.745 8.290 -0.831 0.000 0.501 136 D N -3.575 116.784 120.400 -0.068 0.000 2.697 136 D HA -0.316 4.367 4.640 0.071 0.000 0.235 136 D C -0.744 175.577 176.300 0.034 0.000 1.167 136 D CA 1.112 55.139 54.000 0.044 0.000 0.656 136 D CB -0.501 40.345 40.800 0.077 0.000 1.025 136 D HN -0.154 8.155 8.370 -0.101 0.000 0.419 137 V N 0.000 119.945 119.914 0.052 0.000 2.409 137 V HA 0.000 4.138 4.120 0.031 0.000 0.244 137 V CA 0.000 62.318 62.300 0.030 0.000 1.235 137 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 137 V HN 0.000 8.251 8.190 0.102 0.000 0.556