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 2nlu_1_B DATA FIRST_RESID 101 DATA SEQUENCE MSRSNRQKEY KCGDLVFAKM KGYPHWPARI DEMPEAAVKS TANKYQVFFF DATA SEQUENCE GTHETAFLGP KDLFPYEESK EKFGKPNKRK GFSEGLWEIE NNPTVKASGY 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 101 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 101 M C 0.000 176.298 176.300 -0.004 0.000 1.140 101 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 101 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 102 S N 2.848 118.546 115.700 -0.004 0.000 2.494 102 S HA 0.145 4.614 4.470 -0.003 0.000 0.312 102 S C 0.599 175.197 174.600 -0.003 0.000 1.121 102 S CA 0.131 58.329 58.200 -0.003 0.000 1.068 102 S CB 0.138 63.336 63.200 -0.003 0.000 1.141 102 S HN 0.191 8.498 8.310 -0.004 0.000 0.527 103 R N 5.302 125.800 120.500 -0.003 0.000 1.207 103 R HA -0.367 3.972 4.340 -0.002 0.000 0.017 103 R C -1.490 174.808 176.300 -0.003 0.000 0.961 103 R CA 1.862 57.960 56.100 -0.003 0.000 1.977 103 R CB -0.976 29.323 30.300 -0.002 0.000 0.138 103 R HN 0.394 8.663 8.270 -0.003 0.000 0.729 104 S N -1.208 114.489 115.700 -0.004 0.000 2.535 104 S HA 0.089 4.556 4.470 -0.005 0.000 0.272 104 S C -1.779 172.817 174.600 -0.007 0.000 1.149 104 S CA -0.536 57.661 58.200 -0.005 0.000 0.888 104 S CB 2.297 65.494 63.200 -0.005 0.000 1.110 104 S HN -0.072 8.190 8.310 -0.004 0.045 0.463 105 N N 2.995 121.690 118.700 -0.008 0.000 2.415 105 N HA 0.104 4.838 4.740 -0.010 0.000 0.250 105 N C 0.079 175.581 175.510 -0.013 0.000 1.127 105 N CA 0.293 53.337 53.050 -0.011 0.000 0.945 105 N CB 0.014 38.494 38.487 -0.012 0.000 1.196 105 N HN 0.355 8.730 8.380 -0.008 0.000 0.499 106 R N 3.226 123.718 120.500 -0.013 0.000 2.394 106 R HA 0.156 4.486 4.340 -0.016 0.000 0.220 106 R C -0.454 175.834 176.300 -0.020 0.000 0.887 106 R CA -0.029 56.062 56.100 -0.015 0.000 1.034 106 R CB 0.454 30.747 30.300 -0.011 0.000 1.179 106 R HN 0.030 8.293 8.270 -0.012 0.000 0.561 107 Q N 0.478 120.266 119.800 -0.019 0.000 2.262 107 Q HA -0.111 4.216 4.340 -0.023 0.000 0.272 107 Q C -0.090 175.888 176.000 -0.037 0.000 1.076 107 Q CA 0.749 56.538 55.803 -0.023 0.000 0.905 107 Q CB -0.038 28.690 28.738 -0.017 0.000 1.182 107 Q HN -0.353 7.907 8.270 -0.016 0.000 0.390 108 K N 1.839 122.208 120.400 -0.051 0.000 2.589 108 K HA 0.158 4.431 4.320 -0.079 0.000 0.198 108 K C -0.778 175.742 176.600 -0.133 0.000 1.114 108 K CA -0.281 55.956 56.287 -0.083 0.000 1.070 108 K CB 1.043 33.495 32.500 -0.079 0.000 0.860 108 K HN 0.366 8.589 8.250 -0.045 0.000 0.536 109 E N 0.258 120.401 120.200 -0.095 0.000 2.369 109 E HA -0.033 4.228 4.350 -0.148 0.000 0.255 109 E C -0.474 176.055 176.600 -0.118 0.000 1.172 109 E CA -0.613 55.729 56.400 -0.097 0.000 0.932 109 E CB 0.250 29.947 29.700 -0.004 0.000 1.040 109 E HN -0.479 7.847 8.360 -0.057 0.000 0.454 110 Y N -1.130 119.172 120.300 0.004 0.000 2.569 110 Y HA -0.239 4.313 4.550 0.004 0.000 0.332 110 Y C 0.293 176.192 175.900 -0.001 0.000 1.120 110 Y CA 0.788 58.889 58.100 0.003 0.000 1.416 110 Y CB 0.125 38.589 38.460 0.006 0.000 1.210 110 Y HN 0.139 8.471 8.280 0.086 0.000 0.528 111 K N 5.031 125.509 120.400 0.131 0.000 2.201 111 K HA 0.146 4.503 4.320 0.061 0.000 0.278 111 K C -0.624 176.017 176.600 0.068 0.000 1.027 111 K CA -2.089 54.241 56.287 0.072 0.000 0.909 111 K CB 1.525 34.047 32.500 0.037 0.000 1.062 111 K HN 0.109 8.591 8.250 0.129 -0.155 0.465 112 C N 7.347 126.674 119.300 0.045 0.000 2.409 112 C HA -0.333 4.384 4.460 0.028 -0.240 0.398 112 C C 1.092 176.094 174.990 0.020 0.000 1.507 112 C CA 1.416 60.450 59.018 0.027 0.000 1.460 112 C CB -1.072 26.676 27.740 0.014 0.000 2.472 112 C HN 0.678 8.933 8.230 0.040 0.000 0.614 113 G N 7.438 116.248 108.800 0.017 0.000 2.624 113 G HA2 -0.254 3.708 3.960 0.003 0.000 0.190 113 G HA3 -0.254 3.714 3.960 0.012 0.000 0.190 113 G C -0.735 174.173 174.900 0.013 0.000 1.008 113 G CA -0.248 44.858 45.100 0.011 0.000 0.731 113 G HN 0.344 8.643 8.290 0.014 0.000 0.478 114 D N 2.313 122.731 120.400 0.031 0.000 2.377 114 D HA 0.166 4.821 4.640 0.026 0.000 0.245 114 D C -1.426 174.873 176.300 -0.003 0.000 1.196 114 D CA 0.350 54.372 54.000 0.036 0.000 0.962 114 D CB 1.835 42.697 40.800 0.104 0.000 1.127 114 D HN -0.341 8.056 8.370 0.045 0.000 0.471 115 L N -0.845 120.365 121.223 -0.021 0.000 2.482 115 L HA 0.354 4.765 4.340 -0.071 -0.114 0.263 115 L C -1.705 175.107 176.870 -0.097 0.000 0.957 115 L CA -1.002 53.799 54.840 -0.066 0.000 0.836 115 L CB 3.191 45.208 42.059 -0.070 0.000 1.324 115 L HN -0.019 8.209 8.230 -0.004 0.000 0.406 116 V N -0.412 119.424 119.914 -0.129 0.000 3.202 116 V HA 0.459 4.493 4.120 -0.144 0.000 0.306 116 V C -2.111 173.902 176.094 -0.135 0.000 1.283 116 V CA -2.229 59.995 62.300 -0.126 0.000 1.065 116 V CB 3.817 35.587 31.823 -0.088 0.000 1.079 116 V HN 0.318 8.437 8.190 -0.119 0.000 0.448 117 F N 0.495 120.461 119.950 0.027 0.000 2.471 117 F HA 0.084 4.670 4.527 0.099 0.000 0.365 117 F C -0.370 175.500 175.800 0.117 0.000 1.095 117 F CA 0.168 58.220 58.000 0.087 0.000 1.174 117 F CB -0.197 38.855 39.000 0.086 0.000 1.105 117 F HN -0.028 8.368 8.300 0.160 0.000 0.535 118 A N 6.324 129.321 122.820 0.295 0.000 2.301 118 A HA 0.330 4.729 4.320 0.131 0.000 0.312 118 A C -1.847 175.856 177.584 0.199 0.000 1.182 118 A CA -1.319 50.826 52.037 0.180 0.000 0.826 118 A CB 1.858 20.909 19.000 0.084 0.000 1.134 118 A HN 0.676 8.886 8.150 0.321 0.133 0.501 119 K N 5.180 125.651 120.400 0.119 0.000 2.299 119 K HA 0.182 4.773 4.320 0.006 -0.268 0.268 119 K C -1.283 175.355 176.600 0.063 0.000 1.075 119 K CA -0.593 55.716 56.287 0.038 0.000 0.936 119 K CB 0.453 32.937 32.500 -0.026 0.000 1.228 119 K HN 0.435 8.747 8.250 0.103 0.000 0.454 120 M N 5.408 125.087 119.600 0.131 0.000 2.852 120 M HA 0.271 4.803 4.480 0.086 0.000 0.301 120 M C -1.538 174.846 176.300 0.141 0.000 1.229 120 M CA -1.536 53.855 55.300 0.152 0.000 0.832 120 M CB 3.614 36.343 32.600 0.214 0.000 1.726 120 M HN 0.043 8.451 8.290 0.196 0.000 0.497 121 K N 0.697 121.154 120.400 0.095 0.000 2.402 121 K HA -0.185 4.124 4.320 -0.019 0.000 0.285 121 K C 0.048 176.568 176.600 -0.133 0.000 1.054 121 K CA 1.404 57.690 56.287 -0.002 0.000 1.001 121 K CB -0.290 32.206 32.500 -0.007 0.000 0.946 121 K HN 0.237 8.548 8.250 0.102 0.000 0.473 122 G N 4.716 113.390 108.800 -0.210 0.000 2.175 122 G HA2 -0.351 3.442 3.960 -0.277 0.000 0.244 122 G HA3 -0.351 3.246 3.960 -0.604 0.000 0.244 122 G C -0.956 173.581 174.900 -0.605 0.000 0.982 122 G CA -0.012 44.825 45.100 -0.439 0.000 0.641 122 G HN 0.547 8.765 8.290 -0.120 0.000 0.527 123 Y N -1.046 119.276 120.300 0.038 0.000 2.402 123 Y HA 0.360 5.001 4.550 0.152 0.000 0.325 123 Y C -2.402 173.514 175.900 0.026 0.000 1.009 123 Y CA -3.542 54.620 58.100 0.104 0.000 1.278 123 Y CB 0.219 38.777 38.460 0.164 0.000 1.105 123 Y HN -0.481 7.610 8.280 -0.023 0.175 0.476 124 P HA -0.187 4.113 4.420 -0.199 0.000 0.213 124 P C -0.893 176.166 177.300 -0.402 0.000 1.170 124 P CA 1.809 64.828 63.100 -0.134 0.000 0.902 124 P CB 0.555 32.235 31.700 -0.032 0.000 0.789 125 H N -5.601 113.560 119.070 0.151 0.000 3.059 125 H HA 0.173 5.043 4.556 0.224 -0.179 0.302 125 H C -1.391 174.144 175.328 0.345 0.000 1.264 125 H CA -0.323 55.827 56.048 0.170 0.000 1.615 125 H CB 0.911 30.602 29.762 -0.120 0.000 1.795 125 H HN -0.402 7.977 8.280 0.166 0.000 0.556 126 W N 5.171 126.661 121.300 0.316 0.000 2.361 126 W HA 0.429 5.261 4.660 0.286 0.000 0.314 126 W C -2.136 174.456 176.519 0.122 0.000 1.041 126 W CA -3.098 54.373 57.345 0.210 0.000 1.241 126 W CB 2.436 31.891 29.460 -0.008 0.000 1.279 126 W HN 0.775 9.259 8.180 0.507 0.000 0.436 127 P HA 0.117 4.559 4.420 -0.185 -0.133 0.260 127 P C -1.939 175.510 177.300 0.248 0.000 1.207 127 P CA 0.018 63.115 63.100 -0.006 0.000 0.780 127 P CB -0.790 30.685 31.700 -0.375 0.000 0.789 128 A N 5.511 128.383 122.820 0.087 0.000 2.413 128 A HA 0.416 4.763 4.320 0.045 0.000 0.307 128 A C -1.918 175.644 177.584 -0.036 0.000 1.087 128 A CA -1.950 50.102 52.037 0.024 0.000 0.750 128 A CB 3.629 22.614 19.000 -0.024 0.000 1.296 128 A HN 0.904 9.068 8.150 0.024 0.000 0.423 129 R N 1.311 121.785 120.500 -0.043 0.000 2.490 129 R HA 0.034 4.345 4.340 -0.048 0.000 0.278 129 R C -0.856 175.409 176.300 -0.058 0.000 1.069 129 R CA 0.015 56.087 56.100 -0.047 0.000 1.080 129 R CB 1.096 31.374 30.300 -0.036 0.000 1.030 129 R HN 0.281 8.523 8.270 -0.046 0.000 0.491 130 I N 6.538 127.075 120.570 -0.054 0.000 2.325 130 I HA 0.072 4.198 4.170 -0.074 0.000 0.291 130 I C -2.006 174.100 176.117 -0.018 0.000 1.019 130 I CA -1.614 59.654 61.300 -0.053 0.000 1.302 130 I CB 0.838 38.803 38.000 -0.059 0.000 1.401 130 I HN 0.646 8.830 8.210 -0.043 0.000 0.485 131 D N 8.281 128.669 120.400 -0.019 0.000 2.350 131 D HA 0.309 4.948 4.640 -0.002 0.000 0.245 131 D C -0.926 175.375 176.300 0.002 0.000 1.036 131 D CA -1.025 52.970 54.000 -0.008 0.000 0.848 131 D CB 3.159 43.948 40.800 -0.019 0.000 1.307 131 D HN 0.107 8.458 8.370 -0.032 0.000 0.469 132 E N 1.386 121.591 120.200 0.009 0.000 2.385 132 E HA 0.055 4.419 4.350 0.024 0.000 0.254 132 E C 0.040 176.640 176.600 0.000 0.000 1.228 132 E CA -0.268 56.139 56.400 0.013 0.000 0.956 132 E CB 1.248 30.957 29.700 0.014 0.000 1.116 132 E HN 0.156 8.520 8.360 0.007 0.000 0.507 133 M N 0.709 120.308 119.600 -0.001 0.000 2.238 133 M HA 0.041 4.514 4.480 -0.012 0.000 0.350 133 M C -0.575 175.715 176.300 -0.017 0.000 1.321 133 M CA 0.364 55.657 55.300 -0.011 0.000 1.097 133 M CB -0.702 31.889 32.600 -0.015 0.000 1.713 133 M HN 0.171 8.464 8.290 0.004 0.000 0.455 134 P HA -0.162 4.246 4.420 -0.019 0.000 0.216 134 P C -0.546 176.738 177.300 -0.026 0.000 1.153 134 P CA 1.015 64.102 63.100 -0.022 0.000 0.858 134 P CB 0.273 31.959 31.700 -0.024 0.000 0.789 135 E N -3.557 116.621 120.200 -0.035 0.000 4.220 135 E HA -0.438 3.958 4.350 -0.059 -0.081 0.160 135 E C -1.589 174.984 176.600 -0.046 0.000 1.630 135 E CA 0.710 57.083 56.400 -0.045 0.000 0.960 135 E CB -1.691 27.988 29.700 -0.035 0.000 1.061 135 E HN -0.024 8.297 8.360 -0.037 0.017 0.360 136 A N 3.408 126.192 122.820 -0.059 0.000 3.068 136 A HA 0.108 4.398 4.320 -0.051 0.000 0.269 136 A C -0.602 176.939 177.584 -0.073 0.000 1.259 136 A CA 0.386 52.390 52.037 -0.054 0.000 0.938 136 A CB 0.350 19.329 19.000 -0.034 0.000 1.433 136 A HN -0.170 7.938 8.150 -0.070 0.000 0.664 137 A N 2.679 125.428 122.820 -0.119 0.000 2.617 137 A HA -0.369 3.783 4.320 -0.280 0.000 0.236 137 A C -1.469 176.010 177.584 -0.176 0.000 0.551 137 A CA 2.026 53.959 52.037 -0.173 0.000 1.144 137 A CB -1.221 17.721 19.000 -0.096 0.000 1.384 137 A HN 0.612 8.686 8.150 -0.126 0.000 0.694 138 V N -0.749 119.100 119.914 -0.109 0.000 2.407 138 V HA -0.013 4.045 4.120 -0.103 0.000 0.278 138 V C -0.407 175.636 176.094 -0.085 0.000 1.037 138 V CA -0.191 62.056 62.300 -0.090 0.000 0.900 138 V CB 0.957 32.747 31.823 -0.055 0.000 0.983 138 V HN -0.237 7.782 8.190 -0.084 0.121 0.459 139 K N 5.914 126.262 120.400 -0.086 0.000 2.256 139 K HA 0.042 4.332 4.320 -0.050 0.000 0.130 139 K C -1.242 175.321 176.600 -0.061 0.000 2.157 139 K CA 0.574 56.820 56.287 -0.068 0.000 1.240 139 K CB 1.524 33.977 32.500 -0.078 0.000 2.378 139 K HN 0.556 8.751 8.250 -0.091 0.000 0.491 140 S N -1.806 113.846 115.700 -0.081 0.000 2.724 140 S HA 0.254 4.696 4.470 -0.047 0.000 0.278 140 S C -1.925 172.627 174.600 -0.080 0.000 1.190 140 S CA -0.013 58.148 58.200 -0.065 0.000 0.860 140 S CB 0.847 64.015 63.200 -0.053 0.000 1.206 140 S HN -0.212 8.030 8.310 -0.112 0.000 0.507 141 T N -0.383 114.136 114.554 -0.059 0.000 1.884 141 T HA -0.262 4.063 4.350 -0.042 0.000 0.603 141 T C -0.697 173.968 174.700 -0.058 0.000 0.914 141 T CA 0.808 62.874 62.100 -0.057 0.000 3.205 141 T CB -0.725 68.102 68.868 -0.068 0.000 1.886 141 T HN 0.282 8.495 8.240 -0.044 0.000 0.439 142 A N 7.317 130.109 122.820 -0.047 0.000 1.821 142 A HA -0.254 4.045 4.320 -0.036 0.000 0.215 142 A C 0.571 178.123 177.584 -0.053 0.000 1.214 142 A CA 2.082 54.094 52.037 -0.041 0.000 0.608 142 A CB 0.225 19.207 19.000 -0.030 0.000 0.862 142 A HN 0.348 8.473 8.150 -0.042 0.000 0.448 143 N N 0.382 119.036 118.700 -0.077 0.000 2.521 143 N HA 0.027 4.715 4.740 -0.087 0.000 0.236 143 N C -1.745 173.621 175.510 -0.239 0.000 1.067 143 N CA 0.035 53.006 53.050 -0.131 0.000 0.939 143 N CB -0.149 38.259 38.487 -0.132 0.000 1.201 143 N HN 0.037 8.375 8.380 -0.071 0.000 0.511 144 K N 0.962 121.247 120.400 -0.192 0.000 2.427 144 K HA 0.274 4.396 4.320 -0.329 0.000 0.252 144 K C -1.509 175.048 176.600 -0.073 0.000 0.931 144 K CA -0.928 55.248 56.287 -0.186 0.000 0.793 144 K CB 1.953 34.440 32.500 -0.021 0.000 1.211 144 K HN -0.546 7.643 8.250 -0.102 0.000 0.426 145 Y N 1.441 121.783 120.300 0.071 0.000 2.352 145 Y HA 0.157 4.739 4.550 0.053 0.000 0.326 145 Y C -0.345 175.615 175.900 0.099 0.000 1.166 145 Y CA -1.917 56.219 58.100 0.062 0.000 1.182 145 Y CB 1.555 40.032 38.460 0.028 0.000 1.216 145 Y HN 0.689 8.866 8.280 -0.171 0.000 0.474 146 Q N 0.640 120.604 119.800 0.274 0.000 2.235 146 Q HA 0.667 5.326 4.340 0.226 -0.184 0.250 146 Q C -0.589 175.534 176.000 0.206 0.000 0.909 146 Q CA -0.510 55.428 55.803 0.224 0.000 0.910 146 Q CB 1.716 30.580 28.738 0.211 0.000 1.223 146 Q HN 0.283 8.715 8.270 0.269 0.000 0.432 147 V N 3.630 123.642 119.914 0.164 0.000 2.531 147 V HA 0.217 4.398 4.120 0.102 0.000 0.301 147 V C -1.811 174.337 176.094 0.091 0.000 1.034 147 V CA -1.420 60.945 62.300 0.108 0.000 0.865 147 V CB 2.515 34.364 31.823 0.043 0.000 0.995 147 V HN 1.047 9.211 8.190 0.141 0.110 0.424 148 F N 7.281 127.124 119.950 -0.178 0.000 2.390 148 F HA 0.286 4.958 4.527 -0.050 -0.175 0.361 148 F C 0.067 175.583 175.800 -0.473 0.000 1.124 148 F CA -0.928 56.941 58.000 -0.220 0.000 1.149 148 F CB 0.216 39.069 39.000 -0.245 0.000 1.160 148 F HN 0.455 8.878 8.300 0.206 0.000 0.501 149 F N 6.201 125.990 119.950 -0.269 0.000 2.421 149 F HA 0.003 4.314 4.527 -0.359 0.000 0.358 149 F C -0.089 175.558 175.800 -0.256 0.000 1.115 149 F CA 0.005 57.835 58.000 -0.285 0.000 1.160 149 F CB 0.197 39.100 39.000 -0.161 0.000 1.123 149 F HN 0.619 8.887 8.300 0.125 0.108 0.508 150 F N 3.508 123.479 119.950 0.034 0.000 2.293 150 F HA -0.247 4.274 4.527 -0.009 0.000 0.300 150 F C 1.541 177.187 175.800 -0.258 0.000 1.086 150 F CA 1.917 59.879 58.000 -0.064 0.000 1.375 150 F CB -0.966 38.000 39.000 -0.057 0.000 1.045 150 F HN 0.329 8.271 8.300 -0.596 0.000 0.516 151 G N -2.448 106.408 108.800 0.093 0.000 2.637 151 G HA2 -0.207 3.807 3.960 0.049 0.000 0.215 151 G HA3 -0.207 3.872 3.960 0.198 0.000 0.215 151 G C 1.364 176.200 174.900 -0.108 0.000 1.289 151 G CA 2.270 47.403 45.100 0.056 0.000 0.816 151 G HN -0.234 8.138 8.290 0.196 0.035 0.580 152 T N -2.163 112.387 114.554 -0.006 0.000 3.148 152 T HA -0.178 4.197 4.350 0.042 0.000 0.253 152 T C 0.062 174.814 174.700 0.087 0.000 1.134 152 T CA -0.065 62.041 62.100 0.009 0.000 1.051 152 T CB -0.292 68.555 68.868 -0.035 0.000 0.959 152 T HN -0.130 8.164 8.240 0.089 0.000 0.525 153 H N -2.630 116.520 119.070 0.132 0.000 2.756 153 H HA -0.355 4.424 4.556 0.166 -0.124 0.315 153 H C -0.936 174.414 175.328 0.037 0.000 1.210 153 H CA 1.278 57.397 56.048 0.119 0.000 1.150 153 H CB -3.069 26.761 29.762 0.113 0.000 1.463 153 H HN -0.331 7.671 8.280 -0.161 0.181 0.427 154 E N -1.794 118.445 120.200 0.065 0.000 2.334 154 E HA 0.389 4.704 4.350 -0.059 0.000 0.256 154 E C -0.981 175.502 176.600 -0.196 0.000 0.958 154 E CA -1.459 54.906 56.400 -0.059 0.000 0.821 154 E CB 3.946 33.584 29.700 -0.103 0.000 1.269 154 E HN -0.361 8.058 8.360 0.098 0.000 0.413 155 T N 1.385 115.777 114.554 -0.269 0.000 2.881 155 T HA 0.679 5.003 4.350 -0.423 -0.228 0.291 155 T C -1.289 173.334 174.700 -0.129 0.000 0.990 155 T CA -0.695 61.174 62.100 -0.386 0.000 0.976 155 T CB 1.173 69.631 68.868 -0.682 0.000 0.970 155 T HN 0.191 8.315 8.240 -0.194 0.000 0.438 156 A N 6.434 129.242 122.820 -0.020 0.000 2.414 156 A HA 0.617 4.965 4.320 0.047 0.000 0.278 156 A C -2.547 175.115 177.584 0.130 0.000 1.228 156 A CA -1.602 50.443 52.037 0.014 0.000 0.857 156 A CB 2.726 21.662 19.000 -0.108 0.000 1.389 156 A HN 0.963 9.012 8.150 0.018 0.111 0.452 157 F N -3.711 116.255 119.950 0.025 0.000 2.477 157 F HA 1.120 5.881 4.527 0.055 -0.201 0.335 157 F C -1.443 174.378 175.800 0.036 0.000 1.130 157 F CA -2.711 55.309 58.000 0.032 0.000 0.948 157 F CB 1.521 40.523 39.000 0.004 0.000 1.154 157 F HN -0.030 7.969 8.300 -0.501 0.000 0.439 158 L N 2.143 123.433 121.223 0.111 0.000 2.250 158 L HA 0.400 4.721 4.340 -0.032 0.000 0.252 158 L C -1.574 175.315 176.870 0.032 0.000 1.054 158 L CA -1.138 53.722 54.840 0.034 0.000 0.856 158 L CB 4.808 46.889 42.059 0.036 0.000 1.443 158 L HN 0.723 9.066 8.230 0.189 0.000 0.427 159 G N -2.873 105.914 108.800 -0.022 0.000 2.816 159 G HA2 0.554 4.344 3.960 -0.284 0.000 0.288 159 G HA3 0.554 4.441 3.960 -0.122 0.000 0.288 159 G C -1.943 172.948 174.900 -0.016 0.000 1.334 159 G CA -1.394 43.641 45.100 -0.108 0.000 0.978 159 G HN -0.558 7.878 8.290 -0.029 -0.163 0.493 160 P HA -0.202 4.312 4.420 0.156 0.000 0.218 160 P C 1.150 178.397 177.300 -0.088 0.000 1.148 160 P CA 1.934 65.072 63.100 0.064 0.000 0.822 160 P CB 0.205 31.957 31.700 0.087 0.000 0.784 161 K N -5.398 114.940 120.400 -0.104 0.000 2.365 161 K HA -0.166 4.080 4.320 -0.123 0.000 0.199 161 K C 0.050 176.446 176.600 -0.340 0.000 1.045 161 K CA 2.088 58.290 56.287 -0.143 0.000 0.962 161 K CB -1.047 31.425 32.500 -0.047 0.000 0.759 161 K HN 0.266 8.446 8.250 -0.073 0.026 0.469 162 D N -2.119 118.082 120.400 -0.332 0.000 2.369 162 D HA 0.112 4.501 4.640 -0.419 0.000 0.211 162 D C -1.267 174.686 176.300 -0.578 0.000 1.077 162 D CA 0.586 54.353 54.000 -0.389 0.000 0.842 162 D CB 1.140 41.871 40.800 -0.115 0.000 0.947 162 D HN -0.327 7.735 8.370 -0.205 0.184 0.509 163 L N 0.957 121.829 121.223 -0.585 0.000 2.280 163 L HA 0.119 4.292 4.340 -0.277 0.000 0.287 163 L C -1.370 175.215 176.870 -0.475 0.000 1.023 163 L CA -0.377 54.229 54.840 -0.390 0.000 0.819 163 L CB 0.817 42.792 42.059 -0.140 0.000 1.212 163 L HN -0.792 6.965 8.230 -0.483 0.183 0.420 164 F N 4.010 124.006 119.950 0.077 0.000 2.458 164 F HA 0.379 4.969 4.527 0.104 0.000 0.336 164 F C -1.694 174.196 175.800 0.151 0.000 1.114 164 F CA -3.567 54.502 58.000 0.114 0.000 0.987 164 F CB 0.047 39.130 39.000 0.138 0.000 1.130 164 F HN -0.016 8.315 8.300 0.051 0.000 0.458 165 P HA -0.058 4.531 4.420 0.282 0.000 0.258 165 P C -0.465 177.002 177.300 0.278 0.000 1.187 165 P CA -0.401 62.854 63.100 0.258 0.000 0.767 165 P CB 0.305 32.101 31.700 0.160 0.000 0.770 166 Y N 5.092 125.452 120.300 0.101 0.000 2.395 166 Y HA -0.231 4.410 4.550 0.152 0.000 0.293 166 Y C 1.770 177.707 175.900 0.062 0.000 1.123 166 Y CA 1.933 60.091 58.100 0.097 0.000 1.227 166 Y CB -0.394 38.101 38.460 0.057 0.000 1.012 166 Y HN 0.252 8.984 8.280 0.753 0.000 0.552 167 E N 0.649 120.458 120.200 -0.651 0.000 2.153 167 E HA -0.314 3.642 4.350 -0.657 0.000 0.194 167 E C 0.873 177.340 176.600 -0.222 0.000 0.988 167 E CA 3.350 59.414 56.400 -0.561 0.000 0.811 167 E CB -0.574 28.820 29.700 -0.512 0.000 0.746 167 E HN 0.477 8.427 8.360 -0.638 0.027 0.466 168 E N -3.714 116.415 120.200 -0.118 0.000 2.166 168 E HA -0.054 4.242 4.350 -0.090 0.000 0.192 168 E C 1.916 178.482 176.600 -0.056 0.000 0.967 168 E CA 1.523 57.880 56.400 -0.071 0.000 0.840 168 E CB 0.326 30.002 29.700 -0.040 0.000 0.795 168 E HN -0.398 7.897 8.360 -0.096 0.008 0.470 169 S N 1.465 117.191 115.700 0.044 0.000 2.387 169 S HA -0.266 4.126 4.470 -0.130 0.000 0.226 169 S C 1.555 176.238 174.600 0.139 0.000 1.026 169 S CA 3.967 62.239 58.200 0.120 0.000 0.972 169 S CB -0.080 63.406 63.200 0.477 0.000 0.814 169 S HN -0.128 8.171 8.310 0.085 0.062 0.477 170 K N 0.546 121.037 120.400 0.152 0.000 2.152 170 K HA -0.314 4.149 4.320 0.237 0.000 0.206 170 K C 0.966 177.601 176.600 0.059 0.000 1.048 170 K CA 2.945 59.319 56.287 0.144 0.000 0.933 170 K CB 0.090 32.653 32.500 0.104 0.000 0.721 170 K HN 0.329 8.521 8.250 0.128 0.134 0.447 171 E N -4.506 115.677 120.200 -0.027 0.000 2.371 171 E HA -0.130 4.208 4.350 -0.021 0.000 0.194 171 E C 1.817 178.344 176.600 -0.123 0.000 1.012 171 E CA 1.464 57.830 56.400 -0.058 0.000 0.860 171 E CB -0.286 29.371 29.700 -0.072 0.000 0.811 171 E HN -0.694 7.519 8.360 -0.042 0.122 0.502 172 K N -1.359 118.878 120.400 -0.272 0.000 2.128 172 K HA 0.019 4.143 4.320 -0.327 0.000 0.202 172 K C 1.248 177.566 176.600 -0.470 0.000 1.050 172 K CA 0.964 56.944 56.287 -0.512 0.000 0.966 172 K CB 1.125 33.050 32.500 -0.958 0.000 0.759 172 K HN -0.282 7.630 8.250 -0.261 0.182 0.454 173 F N -3.621 116.377 119.950 0.079 0.000 2.819 173 F HA 0.190 4.764 4.527 0.079 0.000 0.294 173 F C 0.325 176.248 175.800 0.205 0.000 1.166 173 F CA -1.635 56.438 58.000 0.122 0.000 1.374 173 F CB -0.030 39.062 39.000 0.153 0.000 0.956 173 F HN -0.142 8.012 8.300 -0.244 0.000 0.509 174 G N 1.118 110.057 108.800 0.232 0.000 3.197 174 G HA2 -0.141 4.007 3.960 0.314 0.000 0.257 174 G HA3 -0.141 3.910 3.960 0.152 0.000 0.257 174 G C -0.846 174.194 174.900 0.233 0.000 0.835 174 G CA -0.114 45.129 45.100 0.239 0.000 2.001 174 G HN 0.084 8.348 8.290 0.105 0.089 0.625 175 K N 1.910 122.487 120.400 0.294 0.000 2.579 175 K HA 0.257 4.662 4.320 0.141 0.000 0.225 175 K C -2.292 174.384 176.600 0.126 0.000 0.992 175 K CA -2.414 53.964 56.287 0.152 0.000 1.018 175 K CB 1.677 34.203 32.500 0.044 0.000 1.249 175 K HN -0.106 8.324 8.250 0.420 0.072 0.489 176 P HA 0.145 4.935 4.420 0.617 0.000 0.344 176 P C -1.053 176.342 177.300 0.158 0.000 1.282 176 P CA -0.850 62.499 63.100 0.416 0.000 0.769 176 P CB 1.708 33.676 31.700 0.447 0.000 1.561 177 N N -3.299 115.516 118.700 0.191 0.000 4.790 177 N HA -0.430 4.373 4.740 0.105 0.000 0.352 177 N C 0.201 175.744 175.510 0.055 0.000 1.812 177 N CA 0.654 53.763 53.050 0.099 0.000 2.823 177 N CB -0.385 38.140 38.487 0.063 0.000 0.434 177 N HN -0.067 8.489 8.380 0.294 0.000 0.755 178 K N -5.272 115.156 120.400 0.046 0.000 4.378 178 K HA -0.520 3.816 4.320 0.027 0.000 0.416 178 K C -0.795 175.829 176.600 0.041 0.000 0.469 178 K CA 2.251 58.555 56.287 0.028 0.000 1.807 178 K CB -0.721 31.780 32.500 0.001 0.000 0.965 178 K HN 0.443 8.723 8.250 0.050 0.000 0.530 179 R N 1.730 122.265 120.500 0.058 0.000 2.230 179 R HA 0.205 4.587 4.340 0.070 0.000 0.337 179 R C 0.361 176.759 176.300 0.162 0.000 1.063 179 R CA -2.219 53.937 56.100 0.094 0.000 0.935 179 R CB -0.462 29.881 30.300 0.072 0.000 1.121 179 R HN -0.124 8.045 8.270 0.052 0.133 0.486 180 K N 6.267 126.742 120.400 0.127 0.000 1.987 180 K HA -0.320 4.072 4.320 0.119 0.000 0.216 180 K C 1.846 178.538 176.600 0.152 0.000 1.051 180 K CA 3.280 59.646 56.287 0.131 0.000 0.942 180 K CB -0.460 32.114 32.500 0.122 0.000 0.722 180 K HN 0.315 8.625 8.250 0.100 0.000 0.444 181 G N -2.552 106.330 108.800 0.137 0.000 2.470 181 G HA2 -0.197 3.787 3.960 0.041 0.000 0.220 181 G HA3 -0.197 3.896 3.960 0.015 -0.124 0.220 181 G C 1.687 176.680 174.900 0.154 0.000 1.121 181 G CA 1.563 46.712 45.100 0.081 0.000 0.766 181 G HN 0.472 8.840 8.290 0.129 0.000 0.553 182 F N 3.043 123.039 119.950 0.077 0.000 2.128 182 F HA -0.204 4.391 4.527 0.114 0.000 0.295 182 F C 1.138 176.999 175.800 0.102 0.000 1.100 182 F CA 2.850 60.907 58.000 0.096 0.000 1.260 182 F CB 0.622 39.672 39.000 0.084 0.000 1.009 182 F HN -0.915 7.454 8.300 0.329 0.129 0.476 183 S N 0.720 116.581 115.700 0.270 0.000 2.355 183 S HA -0.440 4.129 4.470 0.165 0.000 0.222 183 S C 2.271 176.929 174.600 0.097 0.000 1.031 183 S CA 4.042 62.344 58.200 0.170 0.000 0.993 183 S CB -0.149 63.156 63.200 0.174 0.000 0.859 183 S HN 0.003 8.523 8.310 0.349 0.000 0.453 184 E N 1.305 121.565 120.200 0.099 0.000 2.051 184 E HA -0.333 4.087 4.350 0.116 0.000 0.192 184 E C 2.628 179.255 176.600 0.044 0.000 0.991 184 E CA 2.870 59.329 56.400 0.098 0.000 0.799 184 E CB -0.176 29.596 29.700 0.121 0.000 0.748 184 E HN 0.371 8.803 8.360 0.120 0.000 0.449 185 G N -0.587 108.212 108.800 -0.001 0.000 2.418 185 G HA2 -0.232 3.594 3.960 -0.223 0.000 0.217 185 G HA3 -0.232 3.816 3.960 0.046 -0.061 0.217 185 G C 1.325 176.123 174.900 -0.169 0.000 1.158 185 G CA 1.779 46.831 45.100 -0.081 0.000 0.771 185 G HN 0.006 8.197 8.290 0.035 0.120 0.545 186 L N 1.375 122.488 121.223 -0.184 0.000 2.083 186 L HA -0.229 3.988 4.340 -0.206 0.000 0.209 186 L C 1.153 177.991 176.870 -0.053 0.000 1.083 186 L CA 2.858 57.589 54.840 -0.180 0.000 0.752 186 L CB -0.190 41.716 42.059 -0.256 0.000 0.899 186 L HN -0.044 7.952 8.230 -0.211 0.107 0.433 187 W N -1.059 120.153 121.300 -0.147 0.000 2.441 187 W HA -0.388 4.215 4.660 -0.095 0.000 0.302 187 W C 1.311 177.734 176.519 -0.160 0.000 1.191 187 W CA 3.217 60.492 57.345 -0.116 0.000 1.327 187 W CB 0.197 29.611 29.460 -0.077 0.000 1.128 187 W HN -0.241 8.025 8.180 0.163 0.011 0.522 188 E N -0.398 119.739 120.200 -0.105 0.000 2.209 188 E HA -0.350 3.868 4.350 -0.221 0.000 0.196 188 E C 1.330 177.671 176.600 -0.431 0.000 0.993 188 E CA 2.945 59.173 56.400 -0.287 0.000 0.819 188 E CB -0.791 28.691 29.700 -0.364 0.000 0.745 188 E HN 0.155 8.419 8.360 0.023 0.109 0.477 189 I N -4.155 116.178 120.570 -0.396 0.000 2.494 189 I HA -0.100 3.862 4.170 -0.346 0.000 0.250 189 I C 2.253 178.202 176.117 -0.281 0.000 1.112 189 I CA 0.630 61.736 61.300 -0.322 0.000 1.438 189 I CB 0.386 38.253 38.000 -0.222 0.000 1.111 189 I HN -0.409 7.478 8.210 -0.328 0.126 0.431 190 E N 1.456 121.459 120.200 -0.327 0.000 2.077 190 E HA -0.346 3.881 4.350 -0.205 0.000 0.193 190 E C 1.535 177.829 176.600 -0.509 0.000 0.989 190 E CA 3.403 59.591 56.400 -0.354 0.000 0.800 190 E CB 0.148 29.633 29.700 -0.359 0.000 0.746 190 E HN 0.300 8.278 8.360 -0.313 0.194 0.452 191 N N -5.440 112.799 118.700 -0.768 0.000 2.398 191 N HA -0.159 4.197 4.740 -0.639 0.000 0.188 191 N C -0.339 174.874 175.510 -0.496 0.000 1.122 191 N CA 0.462 53.075 53.050 -0.728 0.000 0.866 191 N CB 0.656 38.566 38.487 -0.960 0.000 0.970 191 N HN 0.040 7.882 8.380 -0.897 0.000 0.462 192 N N -2.091 116.372 118.700 -0.395 0.000 2.884 192 N HA 0.243 4.814 4.740 -0.283 0.000 0.211 192 N C -2.033 173.340 175.510 -0.230 0.000 1.442 192 N CA -1.102 51.769 53.050 -0.298 0.000 0.757 192 N CB 1.190 39.505 38.487 -0.287 0.000 1.461 192 N HN -0.635 7.307 8.380 -0.399 0.198 0.557 193 P HA 0.141 4.463 4.420 -0.164 0.000 0.220 193 P C 0.552 177.799 177.300 -0.088 0.000 1.154 193 P CA 1.783 64.819 63.100 -0.108 0.000 0.837 193 P CB 0.492 32.219 31.700 0.044 0.000 0.815 194 T N -0.105 114.411 114.554 -0.063 0.000 3.086 194 T HA -0.002 4.323 4.350 -0.041 0.000 0.250 194 T C -0.392 174.268 174.700 -0.066 0.000 1.074 194 T CA -0.866 61.206 62.100 -0.047 0.000 0.988 194 T CB -0.023 68.833 68.868 -0.021 0.000 0.988 194 T HN -0.121 8.076 8.240 -0.072 0.000 0.530 195 V N -0.460 119.397 119.914 -0.096 0.000 3.677 195 V HA -0.428 3.840 4.120 -0.121 -0.220 0.479 195 V C -1.505 174.544 176.094 -0.074 0.000 0.682 195 V CA 0.806 63.050 62.300 -0.094 0.000 1.977 195 V CB -0.964 30.815 31.823 -0.073 0.000 2.402 195 V HN -0.276 7.656 8.190 -0.117 0.188 0.501 196 K N 7.023 127.364 120.400 -0.099 0.000 2.171 196 K HA -0.037 4.263 4.320 -0.034 0.000 0.274 196 K C -0.396 176.214 176.600 0.017 0.000 1.110 196 K CA 0.124 56.378 56.287 -0.055 0.000 0.952 196 K CB -0.584 31.833 32.500 -0.138 0.000 1.309 196 K HN 0.426 8.995 8.250 -0.146 -0.406 0.414 197 A N 4.773 127.604 122.820 0.018 0.000 2.508 197 A HA 0.154 4.506 4.320 0.053 0.000 0.257 197 A C -0.201 177.403 177.584 0.033 0.000 1.226 197 A CA 0.717 52.772 52.037 0.031 0.000 0.947 197 A CB 0.447 19.451 19.000 0.008 0.000 1.079 197 A HN 0.279 8.430 8.150 0.001 0.000 0.531 198 S N -1.005 114.717 115.700 0.037 0.000 3.313 198 S HA -0.002 4.481 4.470 0.022 0.000 0.247 198 S C 1.460 176.086 174.600 0.043 0.000 1.058 198 S CA 0.264 58.482 58.200 0.029 0.000 0.794 198 S CB 0.526 63.735 63.200 0.015 0.000 0.842 198 S HN -0.258 8.008 8.310 0.040 0.068 0.526 199 G N 4.324 113.159 108.800 0.058 0.000 4.198 199 G HA2 0.138 4.128 3.960 0.051 0.000 0.282 199 G HA3 0.138 4.130 3.960 0.054 0.000 0.282 199 G C -1.695 173.301 174.900 0.160 0.000 1.262 199 G CA -0.201 44.942 45.100 0.072 0.000 1.473 199 G HN 0.222 8.541 8.290 0.049 0.000 0.624 200 Y N 0.000 120.288 120.300 -0.019 0.000 2.660 200 Y HA 0.000 4.539 4.550 -0.018 0.000 0.201 200 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 200 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 200 Y HN 0.000 8.292 8.280 0.125 0.063 0.758