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 1bnr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 Q N 0.262 120.042 119.800 -0.034 0.000 2.526 2 Q HA 0.120 4.442 4.340 -0.031 0.000 0.238 2 Q C -1.283 174.682 176.000 -0.059 0.000 0.866 2 Q CA 0.329 56.111 55.803 -0.036 0.000 0.801 2 Q CB 0.356 29.078 28.738 -0.027 0.000 1.380 2 Q HN 0.051 8.298 8.270 -0.039 0.000 0.446 3 V N -1.078 118.794 119.914 -0.071 0.000 3.084 3 V HA 0.332 4.367 4.120 -0.141 0.000 0.311 3 V C -1.471 174.548 176.094 -0.125 0.000 1.311 3 V CA -2.908 59.317 62.300 -0.124 0.000 1.062 3 V CB 2.100 33.836 31.823 -0.145 0.000 1.113 3 V HN -0.050 8.107 8.190 -0.055 0.000 0.468 4 I N 1.539 121.986 120.570 -0.205 0.000 2.355 4 I HA 0.136 4.253 4.170 -0.088 0.000 0.288 4 I C -1.285 174.740 176.117 -0.154 0.000 0.999 4 I CA -0.167 61.036 61.300 -0.162 0.000 1.163 4 I CB -0.126 37.763 38.000 -0.185 0.000 1.316 4 I HN 0.199 8.221 8.210 -0.314 0.000 0.454 5 N N 4.972 123.638 118.700 -0.057 0.000 2.687 5 N HA 0.252 5.046 4.740 0.091 0.000 0.275 5 N C -1.779 173.708 175.510 -0.039 0.000 1.789 5 N CA -0.788 52.275 53.050 0.021 0.000 0.806 5 N CB 1.033 39.561 38.487 0.068 0.000 1.256 5 N HN 0.388 8.739 8.380 -0.049 0.000 0.500 6 T N -5.654 108.865 114.554 -0.059 0.000 2.654 6 T HA 0.388 4.546 4.350 -0.320 0.000 0.289 6 T C 0.166 174.790 174.700 -0.128 0.000 1.062 6 T CA -1.673 60.327 62.100 -0.167 0.000 1.041 6 T CB 2.728 71.555 68.868 -0.069 0.000 1.417 6 T HN -0.705 7.526 8.240 -0.016 0.000 0.510 7 F N 1.500 121.495 119.950 0.075 0.000 2.074 7 F HA -0.107 4.490 4.527 0.116 0.000 0.290 7 F C 1.743 177.590 175.800 0.078 0.000 1.118 7 F CA 3.851 61.903 58.000 0.086 0.000 1.199 7 F CB -0.592 38.445 39.000 0.062 0.000 1.012 7 F HN 0.489 8.711 8.300 -0.131 0.000 0.472 8 D N -1.026 119.530 120.400 0.261 0.000 2.183 8 D HA -0.091 4.632 4.640 0.139 0.000 0.203 8 D C 2.366 178.732 176.300 0.109 0.000 0.969 8 D CA 4.341 58.429 54.000 0.147 0.000 0.842 8 D CB -0.690 40.173 40.800 0.104 0.000 0.957 8 D HN 0.132 8.669 8.370 0.279 0.000 0.484 9 G N -0.703 108.154 108.800 0.094 0.000 2.404 9 G HA2 -0.171 3.831 3.960 0.071 0.000 0.215 9 G HA3 -0.171 3.815 3.960 0.044 0.000 0.215 9 G C 1.349 176.307 174.900 0.097 0.000 1.174 9 G CA 2.013 47.156 45.100 0.072 0.000 0.780 9 G HN 0.174 8.505 8.290 0.094 0.015 0.537 10 V N 2.865 122.841 119.914 0.103 0.000 2.427 10 V HA -0.350 3.816 4.120 0.077 0.000 0.248 10 V C 1.573 177.772 176.094 0.175 0.000 1.051 10 V CA 2.148 64.525 62.300 0.127 0.000 1.048 10 V CB -0.552 31.375 31.823 0.174 0.000 0.666 10 V HN -0.570 7.561 8.190 0.098 0.118 0.456 11 A N -0.215 122.708 122.820 0.171 0.000 1.933 11 A HA -0.363 4.053 4.320 0.160 0.000 0.218 11 A C 1.912 179.517 177.584 0.036 0.000 1.175 11 A CA 3.539 55.652 52.037 0.127 0.000 0.628 11 A CB -0.925 18.147 19.000 0.119 0.000 0.814 11 A HN 0.040 8.289 8.150 0.182 0.011 0.444 12 D N -0.601 119.831 120.400 0.054 0.000 2.084 12 D HA -0.251 4.348 4.640 -0.067 0.000 0.196 12 D C 1.895 178.220 176.300 0.041 0.000 0.985 12 D CA 3.471 57.475 54.000 0.008 0.000 0.826 12 D CB -0.108 40.715 40.800 0.038 0.000 0.978 12 D HN -0.405 7.924 8.370 0.086 0.093 0.456 13 Y N 0.618 120.946 120.300 0.046 0.000 2.315 13 Y HA -0.401 4.350 4.550 0.334 0.000 0.288 13 Y C 2.158 178.156 175.900 0.163 0.000 1.154 13 Y CA 3.225 61.432 58.100 0.179 0.000 1.229 13 Y CB 0.062 38.573 38.460 0.084 0.000 0.980 13 Y HN -0.371 8.068 8.280 0.264 0.000 0.540 14 L N -1.174 120.144 121.223 0.158 0.000 1.993 14 L HA -0.464 4.027 4.340 0.252 0.000 0.206 14 L C 1.867 178.680 176.870 -0.095 0.000 1.074 14 L CA 3.308 58.232 54.840 0.140 0.000 0.746 14 L CB 0.085 42.242 42.059 0.163 0.000 0.896 14 L HN 0.000 8.186 8.230 0.160 0.140 0.435 15 Q N -5.658 113.832 119.800 -0.517 0.000 2.488 15 Q HA -0.215 3.314 4.340 -1.353 0.000 0.211 15 Q C 1.430 177.304 176.000 -0.211 0.000 0.967 15 Q CA 1.873 57.236 55.803 -0.733 0.000 0.926 15 Q CB -0.078 28.210 28.738 -0.749 0.000 0.992 15 Q HN -0.187 7.850 8.270 -0.388 0.000 0.506 16 T N -0.002 114.406 114.554 -0.244 0.000 2.914 16 T HA -0.029 4.041 4.350 -0.467 0.000 0.240 16 T C 0.427 174.738 174.700 -0.648 0.000 1.025 16 T CA 2.520 64.318 62.100 -0.503 0.000 1.198 16 T CB 0.854 69.338 68.868 -0.639 0.000 0.892 16 T HN -0.117 7.889 8.240 -0.198 0.115 0.417 17 Y N -3.030 117.019 120.300 -0.420 0.000 2.490 17 Y HA 0.048 4.409 4.550 -0.314 0.000 0.281 17 Y C -0.844 175.021 175.900 -0.059 0.000 1.174 17 Y CA 0.019 57.889 58.100 -0.383 0.000 1.295 17 Y CB 0.051 38.065 38.460 -0.744 0.000 1.062 17 Y HN -0.666 7.220 8.280 -0.486 0.102 0.522 18 H N -2.333 116.774 119.070 0.061 0.000 2.527 18 H HA -0.352 4.772 4.556 0.686 -0.157 0.321 18 H C -1.384 174.056 175.328 0.187 0.000 1.092 18 H CA 0.470 56.709 56.048 0.318 0.000 1.118 18 H CB -2.552 27.383 29.762 0.289 0.000 1.536 18 H HN -0.247 8.210 8.280 0.292 -0.002 0.407 19 K N -5.804 114.753 120.400 0.262 0.000 2.663 19 K HA 0.024 4.407 4.320 0.106 0.000 0.267 19 K C -2.014 174.727 176.600 0.235 0.000 1.004 19 K CA -1.353 55.039 56.287 0.174 0.000 0.947 19 K CB 1.969 34.567 32.500 0.164 0.000 1.372 19 K HN -0.809 7.606 8.250 0.266 -0.005 0.411 20 L N 2.257 123.566 121.223 0.143 0.000 2.517 20 L HA -0.105 4.292 4.340 0.094 0.000 0.294 20 L C -1.065 175.847 176.870 0.070 0.000 1.264 20 L CA -0.497 54.412 54.840 0.116 0.000 0.839 20 L CB -0.553 41.636 42.059 0.217 0.000 1.098 20 L HN 0.294 8.570 8.230 0.078 0.000 0.525 21 P HA -0.081 3.688 4.420 -1.086 0.000 0.269 21 P C -0.418 176.706 177.300 -0.292 0.000 1.211 21 P CA -0.145 62.495 63.100 -0.766 0.000 0.781 21 P CB 0.681 31.684 31.700 -1.162 0.000 0.877 22 D N -0.695 119.565 120.400 -0.232 0.000 2.371 22 D HA -0.193 4.428 4.640 -0.032 0.000 0.221 22 D C -0.674 175.581 176.300 -0.075 0.000 0.986 22 D CA 2.035 55.980 54.000 -0.093 0.000 0.899 22 D CB 0.113 40.863 40.800 -0.083 0.000 0.902 22 D HN 0.528 8.703 8.370 -0.325 0.000 0.530 23 N N -5.686 112.946 118.700 -0.113 0.000 2.321 23 N HA -0.045 4.678 4.740 -0.029 0.000 0.242 23 N C -1.677 173.942 175.510 0.180 0.000 1.141 23 N CA -0.274 52.762 53.050 -0.023 0.000 0.864 23 N CB -0.444 38.001 38.487 -0.070 0.000 1.100 23 N HN -0.191 7.963 8.380 -0.242 0.081 0.510 24 Y N 1.198 121.430 120.300 -0.114 0.000 2.960 24 Y HA 0.246 4.857 4.550 -0.127 -0.137 0.343 24 Y C -1.034 174.829 175.900 -0.061 0.000 1.106 24 Y CA -2.112 55.934 58.100 -0.090 0.000 1.221 24 Y CB -1.271 37.163 38.460 -0.043 0.000 1.232 24 Y HN -0.777 7.504 8.280 0.136 0.081 0.577 25 I N -1.153 119.414 120.570 -0.006 0.000 2.342 25 I HA 0.404 4.586 4.170 0.021 0.000 0.291 25 I C -0.170 175.897 176.117 -0.083 0.000 1.010 25 I CA -1.165 60.117 61.300 -0.030 0.000 1.308 25 I CB 1.257 39.224 38.000 -0.054 0.000 1.400 25 I HN 0.299 8.474 8.210 -0.059 0.000 0.488 26 T N 3.088 117.630 114.554 -0.021 0.000 2.576 26 T HA -0.234 4.214 4.350 -0.029 -0.115 0.351 26 T C 1.358 176.020 174.700 -0.063 0.000 1.066 26 T CA 0.710 62.800 62.100 -0.016 0.000 1.046 26 T CB 0.953 69.850 68.868 0.049 0.000 0.999 26 T HN 0.068 8.320 8.240 0.021 0.000 0.544 27 K N 0.524 120.916 120.400 -0.013 0.000 2.031 27 K HA -0.252 3.803 4.320 -0.440 0.000 0.205 27 K C 2.464 179.251 176.600 0.312 0.000 1.049 27 K CA 3.965 60.245 56.287 -0.011 0.000 0.939 27 K CB -0.485 32.177 32.500 0.271 0.000 0.717 27 K HN 0.264 8.539 8.250 0.043 0.000 0.438 28 S N -1.026 114.837 115.700 0.272 0.000 2.387 28 S HA -0.448 4.194 4.470 0.286 0.000 0.230 28 S C 1.511 176.222 174.600 0.185 0.000 1.035 28 S CA 3.594 61.935 58.200 0.235 0.000 1.014 28 S CB -0.505 62.778 63.200 0.137 0.000 0.836 28 S HN 0.137 8.569 8.310 0.204 0.000 0.466 29 E N -0.152 120.115 120.200 0.111 0.000 2.077 29 E HA -0.307 4.084 4.350 0.068 0.000 0.193 29 E C 1.968 178.613 176.600 0.075 0.000 0.989 29 E CA 2.954 59.394 56.400 0.065 0.000 0.800 29 E CB -0.246 29.465 29.700 0.017 0.000 0.746 29 E HN -0.625 7.687 8.360 0.089 0.101 0.452 30 A N -0.987 121.863 122.820 0.050 0.000 1.969 30 A HA -0.222 4.091 4.320 -0.012 0.000 0.218 30 A C 2.373 180.176 177.584 0.366 0.000 1.169 30 A CA 2.736 54.802 52.037 0.049 0.000 0.635 30 A CB -0.797 17.959 19.000 -0.406 0.000 0.810 30 A HN -0.313 7.736 8.150 -0.007 0.096 0.445 31 Q N -1.629 118.500 119.800 0.548 0.000 2.167 31 Q HA -0.302 4.478 4.340 0.349 -0.231 0.202 31 Q C 2.961 179.063 176.000 0.171 0.000 0.970 31 Q CA 2.821 58.834 55.803 0.349 0.000 0.855 31 Q CB 0.048 28.909 28.738 0.205 0.000 0.911 31 Q HN -0.142 8.355 8.270 0.569 0.115 0.438 32 A N 0.742 123.647 122.820 0.142 0.000 1.933 32 A HA -0.202 4.158 4.320 0.067 0.000 0.218 32 A C 1.246 178.874 177.584 0.072 0.000 1.175 32 A CA 2.853 54.939 52.037 0.083 0.000 0.628 32 A CB -0.399 18.641 19.000 0.066 0.000 0.814 32 A HN -0.012 8.105 8.150 0.163 0.131 0.444 33 L N -5.376 115.898 121.223 0.085 0.000 2.554 33 L HA -0.089 4.279 4.340 0.047 0.000 0.226 33 L C -0.132 176.785 176.870 0.080 0.000 1.137 33 L CA -0.248 54.631 54.840 0.065 0.000 0.863 33 L CB 0.055 42.144 42.059 0.049 0.000 0.985 33 L HN -0.727 7.460 8.230 0.105 0.105 0.451 34 G N -2.483 106.382 108.800 0.109 0.000 3.030 34 G HA2 -0.222 3.775 3.960 0.062 0.000 0.233 34 G HA3 -0.222 3.779 3.960 0.069 0.000 0.233 34 G C -1.764 173.235 174.900 0.164 0.000 1.091 34 G CA -0.647 44.509 45.100 0.094 0.000 1.113 34 G HN -0.645 7.508 8.290 0.130 0.215 0.556 35 W N 2.360 123.649 121.300 -0.018 0.000 2.739 35 W HA 0.338 4.980 4.660 -0.029 0.000 0.331 35 W C -2.363 174.142 176.519 -0.024 0.000 1.049 35 W CA -1.731 55.598 57.345 -0.026 0.000 1.234 35 W CB 2.089 31.529 29.460 -0.033 0.000 1.404 35 W HN -0.899 7.407 8.180 0.210 0.000 0.477 36 V N 8.121 127.693 119.914 -0.570 0.000 2.498 36 V HA -0.019 3.720 4.120 -0.634 0.000 0.279 36 V C 0.449 175.829 176.094 -1.189 0.000 1.048 36 V CA -1.351 60.530 62.300 -0.698 0.000 0.967 36 V CB 0.696 32.354 31.823 -0.275 0.000 0.988 36 V HN 0.356 8.473 8.190 -0.122 0.000 0.473 37 A N 7.753 129.900 122.820 -1.121 0.000 2.225 37 A HA -0.262 3.411 4.320 -1.078 0.000 0.215 37 A C 0.394 177.881 177.584 -0.163 0.000 1.164 37 A CA 2.514 54.086 52.037 -0.776 0.000 0.710 37 A CB -0.803 17.901 19.000 -0.493 0.000 0.780 37 A HN 0.540 8.162 8.150 -0.879 0.000 0.473 38 S N -2.414 113.186 115.700 -0.167 0.000 2.444 38 S HA -0.241 4.261 4.470 0.053 0.000 0.244 38 S C 0.273 174.845 174.600 -0.047 0.000 1.025 38 S CA 1.587 59.779 58.200 -0.014 0.000 0.995 38 S CB -0.328 62.866 63.200 -0.010 0.000 0.781 38 S HN -0.220 7.841 8.310 -0.277 0.082 0.496 39 K N -5.484 114.879 120.400 -0.061 0.000 3.230 39 K HA -0.330 4.049 4.320 0.097 0.000 0.285 39 K C -1.074 174.638 176.600 -1.480 0.000 1.196 39 K CA 1.396 57.521 56.287 -0.270 0.000 0.838 39 K CB -2.098 30.392 32.500 -0.016 0.000 1.262 39 K HN -0.520 7.737 8.250 0.099 0.052 0.492 40 G N -4.533 103.572 108.800 -1.158 0.000 3.695 40 G HA2 0.191 2.949 3.960 -2.003 0.000 0.277 40 G HA3 0.191 3.699 3.960 -0.754 0.000 0.277 40 G C -1.127 173.612 174.900 -0.267 0.000 1.001 40 G CA -0.224 44.133 45.100 -1.238 0.000 0.837 40 G HN 0.382 8.357 8.290 -0.487 0.023 0.492 41 N N -2.091 116.534 118.700 -0.124 0.000 2.330 41 N HA -0.006 4.746 4.740 0.020 0.000 0.249 41 N C -0.398 175.179 175.510 0.112 0.000 1.413 41 N CA -0.138 52.929 53.050 0.029 0.000 0.817 41 N CB 0.377 38.895 38.487 0.053 0.000 1.362 41 N HN -0.306 8.004 8.380 -0.117 0.000 0.499 42 L N 2.218 123.495 121.223 0.091 0.000 1.943 42 L HA -0.308 4.028 4.340 -0.007 0.000 0.215 42 L C 0.549 177.388 176.870 -0.051 0.000 1.074 42 L CA 3.545 58.355 54.840 -0.051 0.000 0.759 42 L CB -0.263 41.658 42.059 -0.229 0.000 0.888 42 L HN -0.096 8.152 8.230 0.030 0.000 0.433 43 A N -3.841 118.983 122.820 0.006 0.000 2.186 43 A HA -0.273 4.183 4.320 -0.055 -0.169 0.219 43 A C 0.784 178.378 177.584 0.016 0.000 1.159 43 A CA 2.104 54.146 52.037 0.009 0.000 0.680 43 A CB -1.282 17.774 19.000 0.094 0.000 0.787 43 A HN 0.190 8.388 8.150 0.081 0.000 0.467 44 D N -2.314 118.106 120.400 0.034 0.000 2.162 44 D HA -0.140 4.519 4.640 0.032 0.000 0.203 44 D C 1.166 177.489 176.300 0.038 0.000 0.967 44 D CA 1.728 55.752 54.000 0.039 0.000 0.840 44 D CB 0.323 41.153 40.800 0.049 0.000 0.972 44 D HN -0.421 7.762 8.370 0.044 0.213 0.482 45 V N -4.734 115.213 119.914 0.055 0.000 3.471 45 V HA 0.068 4.216 4.120 0.047 0.000 0.258 45 V C -0.384 175.727 176.094 0.028 0.000 1.192 45 V CA -0.676 61.660 62.300 0.059 0.000 1.116 45 V CB 1.107 32.998 31.823 0.114 0.000 0.792 45 V HN -0.669 7.564 8.190 0.070 0.000 0.459 46 A N -0.305 122.510 122.820 -0.009 0.000 3.474 46 A HA 0.457 4.759 4.320 -0.031 0.000 0.251 46 A C -2.398 175.138 177.584 -0.080 0.000 1.062 46 A CA -1.600 50.407 52.037 -0.050 0.000 0.945 46 A CB 0.122 19.070 19.000 -0.087 0.000 1.296 46 A HN -0.152 7.952 8.150 -0.011 0.039 0.592 47 P HA -0.024 4.412 4.420 -0.034 -0.036 0.270 47 P C 0.345 177.611 177.300 -0.057 0.000 1.227 47 P CA 0.150 63.227 63.100 -0.038 0.000 0.788 47 P CB 0.589 32.282 31.700 -0.012 0.000 0.926 48 G N -1.304 107.466 108.800 -0.049 0.000 2.371 48 G HA2 -0.412 3.521 3.960 -0.044 0.000 0.299 48 G HA3 -0.412 3.521 3.960 -0.045 0.000 0.299 48 G C -1.516 173.329 174.900 -0.092 0.000 1.014 48 G CA 0.664 45.730 45.100 -0.056 0.000 1.097 48 G HN 0.435 8.709 8.290 -0.027 0.000 0.512 49 K N -1.073 119.236 120.400 -0.153 0.000 2.555 49 K HA 0.217 4.463 4.320 -0.123 0.000 0.279 49 K C -2.121 174.276 176.600 -0.339 0.000 0.986 49 K CA -0.794 55.376 56.287 -0.195 0.000 0.880 49 K CB 3.352 35.726 32.500 -0.209 0.000 1.474 49 K HN -0.482 7.664 8.250 -0.174 0.000 0.433 50 S N -0.630 114.894 115.700 -0.293 0.000 2.595 50 S HA 0.243 4.241 4.470 -0.786 0.000 0.281 50 S C -2.216 172.058 174.600 -0.544 0.000 1.117 50 S CA -1.184 56.721 58.200 -0.492 0.000 0.873 50 S CB 3.931 66.992 63.200 -0.231 0.000 1.108 50 S HN 0.310 8.521 8.310 -0.166 0.000 0.477 51 I N 1.761 121.951 120.570 -0.634 0.000 2.328 51 I HA 0.603 4.882 4.170 -0.363 -0.326 0.287 51 I C -0.442 175.402 176.117 -0.456 0.000 1.012 51 I CA -1.944 59.088 61.300 -0.447 0.000 1.195 51 I CB -0.313 37.478 38.000 -0.350 0.000 1.350 51 I HN -0.333 7.620 8.210 -0.668 -0.144 0.464 52 G N 3.535 112.146 108.800 -0.314 0.000 2.677 52 G HA2 0.349 4.284 3.960 -0.042 0.000 0.291 52 G HA3 0.349 4.172 3.960 -0.227 0.000 0.291 52 G C -1.271 173.706 174.900 0.128 0.000 1.435 52 G CA -0.296 44.733 45.100 -0.117 0.000 0.826 52 G HN -0.180 7.883 8.290 -0.205 0.104 0.491 53 G N -0.964 107.997 108.800 0.269 0.000 2.130 53 G HA2 -0.439 3.761 3.960 0.400 0.000 0.216 53 G HA3 -0.439 3.658 3.960 0.227 0.000 0.216 53 G C -0.922 174.088 174.900 0.183 0.000 0.999 53 G CA -0.187 45.078 45.100 0.274 0.000 0.686 53 G HN 0.001 8.499 8.290 0.347 0.000 0.515 54 D N 0.282 120.782 120.400 0.167 0.000 2.193 54 D HA 0.275 4.981 4.640 0.110 0.000 0.249 54 D C -0.483 175.888 176.300 0.118 0.000 1.034 54 D CA -0.294 53.784 54.000 0.130 0.000 0.902 54 D CB 1.796 42.680 40.800 0.140 0.000 1.182 54 D HN -0.698 7.788 8.370 0.193 0.000 0.436 55 I N -0.018 120.604 120.570 0.087 0.000 2.692 55 I HA -0.124 4.084 4.170 0.065 0.000 0.284 55 I C 0.046 176.228 176.117 0.108 0.000 1.159 55 I CA 0.062 61.405 61.300 0.072 0.000 1.423 55 I CB 0.039 38.058 38.000 0.032 0.000 1.380 55 I HN 0.383 8.638 8.210 0.076 0.000 0.580 56 F N 9.433 129.362 119.950 -0.034 0.000 2.363 56 F HA 0.270 4.716 4.527 -0.135 0.000 0.366 56 F C -0.649 175.113 175.800 -0.064 0.000 1.083 56 F CA -1.668 56.286 58.000 -0.077 0.000 1.176 56 F CB 0.642 39.612 39.000 -0.050 0.000 1.432 56 F HN 0.096 8.436 8.300 0.207 0.084 0.482 57 S N 6.684 122.114 115.700 -0.449 0.000 2.603 57 S HA -0.234 4.126 4.470 -0.182 0.000 0.229 57 S C -0.261 173.975 174.600 -0.608 0.000 0.972 57 S CA 1.685 59.666 58.200 -0.366 0.000 0.935 57 S CB 0.163 63.210 63.200 -0.256 0.000 0.769 57 S HN 0.370 8.446 8.310 -0.390 0.000 0.536 58 N N 0.687 118.561 118.700 -1.378 0.000 2.825 58 N HA -0.129 3.430 4.740 -1.968 0.000 0.253 58 N C -0.658 174.462 175.510 -0.650 0.000 1.097 58 N CA 0.309 52.641 53.050 -1.197 0.000 0.673 58 N CB -0.869 37.313 38.487 -0.508 0.000 0.923 58 N HN -0.183 6.820 8.380 -2.152 0.086 0.561 59 R N -2.437 117.676 120.500 -0.645 0.000 2.185 59 R HA -0.333 3.848 4.340 -0.266 0.000 0.247 59 R C 1.054 177.249 176.300 -0.174 0.000 1.159 59 R CA 2.278 58.195 56.100 -0.304 0.000 0.988 59 R CB 0.014 30.184 30.300 -0.217 0.000 0.871 59 R HN 0.175 7.867 8.270 -0.963 0.000 0.458 60 E N -4.497 115.620 120.200 -0.139 0.000 2.280 60 E HA 0.090 4.415 4.350 -0.042 0.000 0.197 60 E C -0.615 175.933 176.600 -0.087 0.000 0.913 60 E CA -0.136 56.238 56.400 -0.043 0.000 0.995 60 E CB 2.244 31.995 29.700 0.084 0.000 0.991 60 E HN -0.037 8.166 8.360 -0.191 0.042 0.484 61 G N -0.888 107.835 108.800 -0.128 0.000 2.607 61 G HA2 -0.218 3.702 3.960 -0.251 0.000 0.613 61 G HA3 -0.218 3.652 3.960 -0.150 0.000 0.613 61 G C -0.959 173.805 174.900 -0.226 0.000 1.099 61 G CA -0.190 44.796 45.100 -0.191 0.000 1.280 61 G HN -0.495 7.828 8.290 -0.100 -0.093 0.573 62 K N 0.335 120.467 120.400 -0.446 0.000 2.625 62 K HA 0.111 4.244 4.320 -0.311 0.000 0.190 62 K C -1.014 175.011 176.600 -0.959 0.000 1.174 62 K CA -0.284 55.675 56.287 -0.546 0.000 1.103 62 K CB 2.266 34.542 32.500 -0.372 0.000 0.900 62 K HN -0.135 8.028 8.250 -0.546 -0.241 0.540 63 L N 1.122 121.724 121.223 -1.036 0.000 2.334 63 L HA 0.517 3.869 4.340 -1.646 0.000 0.273 63 L C -2.187 174.227 176.870 -0.760 0.000 1.013 63 L CA -3.287 50.688 54.840 -1.441 0.000 0.816 63 L CB 1.498 42.072 42.059 -2.475 0.000 1.278 63 L HN -0.604 7.145 8.230 -0.801 0.000 0.431 64 P HA -0.017 4.382 4.420 -0.035 0.000 0.262 64 P C -1.347 176.157 177.300 0.340 0.000 1.455 64 P CA -0.184 62.949 63.100 0.055 0.000 1.217 64 P CB -1.239 30.600 31.700 0.231 0.000 1.625 65 G N 1.886 110.802 108.800 0.193 0.000 2.606 65 G HA2 0.176 4.300 3.960 0.273 0.000 0.300 65 G HA3 0.176 4.451 3.960 0.525 0.000 0.300 65 G C -2.551 172.414 174.900 0.109 0.000 1.360 65 G CA 0.206 45.482 45.100 0.293 0.000 0.783 65 G HN -0.576 7.728 8.290 0.024 0.000 0.484 66 K N -1.321 119.136 120.400 0.095 0.000 2.466 66 K HA 0.257 4.585 4.320 0.013 0.000 0.277 66 K C -1.068 175.548 176.600 0.026 0.000 1.039 66 K CA -1.284 55.024 56.287 0.036 0.000 0.904 66 K CB 2.426 34.942 32.500 0.027 0.000 1.506 66 K HN -0.078 8.248 8.250 0.128 0.000 0.441 67 S N -0.357 115.345 115.700 0.004 0.000 2.560 67 S HA -0.246 4.218 4.470 -0.010 0.000 0.284 67 S C 1.445 176.046 174.600 0.002 0.000 1.327 67 S CA 2.371 60.568 58.200 -0.004 0.000 1.055 67 S CB 0.035 63.227 63.200 -0.013 0.000 0.868 67 S HN 0.230 8.539 8.310 -0.001 0.000 0.506 68 G N 6.739 115.538 108.800 -0.001 0.000 2.336 68 G HA2 -0.364 3.591 3.960 -0.007 0.000 0.233 68 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.233 68 G C -1.456 173.445 174.900 0.003 0.000 1.053 68 G CA -0.279 44.819 45.100 -0.002 0.000 0.625 68 G HN 0.458 8.744 8.290 -0.006 0.000 0.511 69 R N 2.080 122.592 120.500 0.020 0.000 2.528 69 R HA 0.202 4.538 4.340 -0.006 0.000 0.271 69 R C -1.370 174.966 176.300 0.060 0.000 1.056 69 R CA 0.039 56.155 56.100 0.026 0.000 1.117 69 R CB 1.006 31.337 30.300 0.051 0.000 1.085 69 R HN -0.439 7.741 8.270 0.027 0.105 0.530 70 T N 2.261 116.835 114.554 0.033 0.000 2.893 70 T HA 0.295 4.726 4.350 0.136 0.000 0.291 70 T C -1.711 173.035 174.700 0.076 0.000 1.028 70 T CA -0.476 61.671 62.100 0.079 0.000 0.995 70 T CB 2.249 71.126 68.868 0.014 0.000 1.051 70 T HN -0.061 8.160 8.240 -0.032 0.000 0.470 71 W N 1.917 123.212 121.300 -0.008 0.000 2.630 71 W HA 0.261 4.867 4.660 -0.090 0.000 0.365 71 W C -0.982 175.459 176.519 -0.130 0.000 1.270 71 W CA -0.964 56.363 57.345 -0.032 0.000 1.291 71 W CB 2.636 32.170 29.460 0.123 0.000 1.440 71 W HN -0.309 8.103 8.180 0.387 0.000 0.652 72 R N -2.139 118.268 120.500 -0.154 0.000 2.621 72 R HA 0.631 4.844 4.340 -0.211 0.000 0.292 72 R C -1.634 174.408 176.300 -0.430 0.000 0.969 72 R CA -1.949 53.812 56.100 -0.566 0.000 0.887 72 R CB 2.555 31.827 30.300 -1.713 0.000 1.180 72 R HN 0.369 8.567 8.270 -0.120 0.000 0.450 73 E N 1.123 121.292 120.200 -0.051 0.000 2.263 73 E HA 0.960 5.600 4.350 0.168 -0.189 0.264 73 E C -1.857 174.955 176.600 0.353 0.000 0.923 73 E CA -2.182 54.326 56.400 0.180 0.000 0.802 73 E CB 4.094 33.947 29.700 0.256 0.000 1.228 73 E HN 0.424 8.799 8.360 0.025 0.000 0.417 74 A N -1.803 121.254 122.820 0.395 0.000 2.572 74 A HA 0.302 4.739 4.320 0.196 0.000 0.295 74 A C -2.406 175.257 177.584 0.133 0.000 1.072 74 A CA -0.817 51.404 52.037 0.307 0.000 0.691 74 A CB 3.856 23.189 19.000 0.555 0.000 1.291 74 A HN 0.467 8.858 8.150 0.402 0.000 0.404 75 D N 1.107 121.380 120.400 -0.211 0.000 2.390 75 D HA 0.044 4.662 4.640 -0.036 0.000 0.249 75 D C -1.040 175.230 176.300 -0.049 0.000 1.144 75 D CA 1.176 55.068 54.000 -0.179 0.000 0.880 75 D CB 0.800 41.376 40.800 -0.375 0.000 1.182 75 D HN -0.093 7.868 8.370 -0.551 0.078 0.451 76 I N 4.505 125.061 120.570 -0.024 0.000 2.406 76 I HA -0.027 4.117 4.170 -0.043 0.000 0.290 76 I C -1.286 174.705 176.117 -0.210 0.000 0.999 76 I CA -2.282 58.927 61.300 -0.152 0.000 1.124 76 I CB 0.900 38.647 38.000 -0.422 0.000 1.289 76 I HN 0.003 8.199 8.210 -0.022 0.000 0.441 77 N N 3.580 122.187 118.700 -0.155 0.000 3.886 77 N HA -0.423 4.370 4.740 -0.083 -0.103 0.294 77 N C -2.604 172.912 175.510 0.009 0.000 2.109 77 N CA 1.338 54.320 53.050 -0.113 0.000 2.630 77 N CB 0.147 38.508 38.487 -0.209 0.000 0.502 77 N HN 0.004 8.199 8.380 -0.105 0.122 0.624 78 Y N 3.635 123.880 120.300 -0.093 0.000 2.337 78 Y HA 0.131 4.629 4.550 -0.086 0.000 0.318 78 Y C -2.028 173.834 175.900 -0.063 0.000 1.258 78 Y CA 0.296 58.345 58.100 -0.085 0.000 1.132 78 Y CB 2.400 40.796 38.460 -0.106 0.000 1.307 78 Y HN 0.218 8.542 8.280 0.075 0.000 0.428 79 T N 5.568 120.168 114.554 0.076 0.000 3.413 79 T HA 0.235 4.685 4.350 0.167 0.000 0.187 79 T C -0.493 174.273 174.700 0.109 0.000 0.961 79 T CA -0.355 61.812 62.100 0.112 0.000 1.085 79 T CB 1.392 70.264 68.868 0.007 0.000 1.345 79 T HN -0.007 8.057 8.240 -0.293 0.000 0.326 80 S N 0.831 116.517 115.700 -0.023 0.000 2.588 80 S HA 0.163 4.676 4.470 0.072 0.000 0.275 80 S C 0.195 174.758 174.600 -0.062 0.000 1.130 80 S CA 0.022 58.223 58.200 0.002 0.000 0.855 80 S CB 1.446 64.659 63.200 0.021 0.000 1.116 80 S HN -0.346 7.917 8.310 -0.078 0.000 0.472 81 G N 2.144 110.937 108.800 -0.012 0.000 2.526 81 G HA2 -0.110 3.913 3.960 0.104 0.000 0.250 81 G HA3 -0.110 3.864 3.960 0.022 0.000 0.250 81 G C -1.501 173.420 174.900 0.035 0.000 1.289 81 G CA -0.542 44.582 45.100 0.040 0.000 0.947 81 G HN 0.020 8.324 8.290 0.023 0.000 0.517 82 F N 2.402 122.306 119.950 -0.077 0.000 2.506 82 F HA 0.023 4.804 4.527 0.018 -0.243 0.351 82 F C 1.551 177.255 175.800 -0.161 0.000 1.136 82 F CA 0.035 58.005 58.000 -0.050 0.000 1.298 82 F CB 0.762 39.748 39.000 -0.023 0.000 1.145 82 F HN -0.004 8.524 8.300 0.382 0.000 0.593 83 R N 1.356 121.836 120.500 -0.033 0.000 2.973 83 R HA -0.287 3.807 4.340 -0.409 0.000 0.277 83 R C -0.762 175.447 176.300 -0.153 0.000 1.000 83 R CA 1.001 57.029 56.100 -0.119 0.000 1.175 83 R CB 0.359 30.712 30.300 0.090 0.000 1.113 83 R HN 0.115 8.352 8.270 -0.055 0.000 0.495 84 N N -1.537 117.036 118.700 -0.211 0.000 2.592 84 N HA 0.146 4.800 4.740 -0.143 0.000 0.292 84 N C 0.087 175.470 175.510 -0.212 0.000 1.260 84 N CA -0.959 51.980 53.050 -0.184 0.000 0.910 84 N CB 2.128 40.489 38.487 -0.209 0.000 1.257 84 N HN 0.139 8.406 8.380 -0.189 0.000 0.569 85 S N -1.196 114.377 115.700 -0.211 0.000 2.568 85 S HA 0.111 4.192 4.470 -0.647 0.000 0.232 85 S C -1.499 172.949 174.600 -0.253 0.000 0.975 85 S CA -0.012 57.984 58.200 -0.340 0.000 0.949 85 S CB 0.627 63.720 63.200 -0.177 0.000 0.829 85 S HN 0.225 8.446 8.310 -0.149 0.000 0.479 86 D N 1.834 122.147 120.400 -0.146 0.000 2.232 86 D HA 0.548 5.467 4.640 0.141 -0.194 0.242 86 D C -0.950 175.353 176.300 0.006 0.000 1.093 86 D CA -0.043 53.965 54.000 0.013 0.000 0.845 86 D CB 1.149 41.916 40.800 -0.055 0.000 1.124 86 D HN -0.823 7.383 8.370 -0.157 0.070 0.467 87 R N 1.000 121.621 120.500 0.201 0.000 2.692 87 R HA 0.550 5.176 4.340 0.181 -0.178 0.269 87 R C -2.642 173.956 176.300 0.498 0.000 1.030 87 R CA -0.980 55.270 56.100 0.250 0.000 0.882 87 R CB 5.596 35.991 30.300 0.159 0.000 1.250 87 R HN 0.691 9.160 8.270 0.331 0.000 0.465 88 I N -0.562 120.301 120.570 0.488 0.000 2.863 88 I HA 0.450 5.025 4.170 0.491 -0.110 0.311 88 I C -2.687 173.705 176.117 0.457 0.000 1.026 88 I CA -2.681 58.930 61.300 0.518 0.000 1.077 88 I CB 4.051 42.385 38.000 0.557 0.000 1.262 88 I HN 0.377 8.835 8.210 0.413 0.000 0.461 89 L N 4.314 125.806 121.223 0.448 0.000 2.427 89 L HA 0.751 5.430 4.340 0.211 -0.213 0.264 89 L C -0.766 176.453 176.870 0.582 0.000 0.989 89 L CA -2.126 52.924 54.840 0.351 0.000 0.865 89 L CB 0.051 42.141 42.059 0.051 0.000 1.209 89 L HN 0.188 8.610 8.230 0.482 0.098 0.430 90 Y N 1.515 122.047 120.300 0.387 0.000 2.334 90 Y HA 0.799 5.789 4.550 0.311 -0.253 0.328 90 Y C -1.202 174.651 175.900 -0.078 0.000 1.130 90 Y CA -3.377 54.871 58.100 0.246 0.000 1.163 90 Y CB 1.832 40.459 38.460 0.277 0.000 1.207 90 Y HN 0.400 8.741 8.280 0.101 0.000 0.471 91 S N 1.349 116.787 115.700 -0.437 0.000 2.767 91 S HA 0.389 4.307 4.470 -0.921 0.000 0.300 91 S C 1.347 175.633 174.600 -0.524 0.000 1.123 91 S CA -2.127 55.521 58.200 -0.919 0.000 0.992 91 S CB 2.216 64.364 63.200 -1.755 0.000 1.138 91 S HN -0.028 8.121 8.310 -0.220 0.030 0.550 92 S N 1.282 116.680 115.700 -0.502 0.000 2.423 92 S HA -0.249 3.966 4.470 -0.426 0.000 0.231 92 S C 0.222 174.590 174.600 -0.387 0.000 1.014 92 S CA 3.361 61.321 58.200 -0.399 0.000 0.965 92 S CB 0.196 63.225 63.200 -0.285 0.000 0.785 92 S HN 0.900 8.869 8.310 -0.569 0.000 0.495 93 D N -1.905 118.311 120.400 -0.308 0.000 2.325 93 D HA -0.135 4.429 4.640 -0.128 0.000 0.234 93 D C -0.695 175.619 176.300 0.023 0.000 1.122 93 D CA -0.807 53.107 54.000 -0.142 0.000 0.850 93 D CB -1.983 38.764 40.800 -0.087 0.000 0.921 93 D HN -0.430 7.680 8.370 -0.379 0.033 0.513 94 W N -4.242 116.984 121.300 -0.124 0.000 3.750 94 W HA -0.518 4.114 4.660 -0.047 0.000 0.329 94 W C -1.400 175.100 176.519 -0.031 0.000 1.247 94 W CA 0.153 57.455 57.345 -0.072 0.000 0.698 94 W CB -2.380 27.031 29.460 -0.082 0.000 2.324 94 W HN -0.329 7.437 8.180 -0.345 0.208 1.357 95 L N -0.783 120.523 121.223 0.138 0.000 2.325 95 L HA -0.033 4.460 4.340 0.254 0.000 0.284 95 L C -0.420 176.678 176.870 0.380 0.000 1.089 95 L CA 0.095 55.062 54.840 0.210 0.000 0.836 95 L CB 0.085 42.216 42.059 0.120 0.000 1.184 95 L HN -0.372 7.965 8.230 -0.088 -0.159 0.444 96 I N 4.172 124.960 120.570 0.363 0.000 2.330 96 I HA 0.228 4.916 4.170 0.557 -0.184 0.289 96 I C -1.372 174.900 176.117 0.260 0.000 1.001 96 I CA -1.063 60.478 61.300 0.400 0.000 1.193 96 I CB 0.806 38.972 38.000 0.277 0.000 1.345 96 I HN 0.327 8.674 8.210 0.229 0.000 0.461 97 Y N 8.115 128.649 120.300 0.389 0.000 2.326 97 Y HA 0.684 5.634 4.550 0.204 -0.278 0.331 97 Y C -0.689 175.342 175.900 0.219 0.000 0.962 97 Y CA -1.833 56.430 58.100 0.271 0.000 1.167 97 Y CB 2.952 41.549 38.460 0.230 0.000 1.148 97 Y HN 0.535 9.141 8.280 0.727 0.110 0.463 98 K N 4.192 124.647 120.400 0.092 0.000 2.144 98 K HA 0.338 4.694 4.320 0.061 0.000 0.270 98 K C -0.605 175.779 176.600 -0.360 0.000 1.005 98 K CA -1.035 55.112 56.287 -0.233 0.000 0.932 98 K CB 1.580 33.556 32.500 -0.873 0.000 1.021 98 K HN 0.556 8.797 8.250 -0.016 0.000 0.462 99 T N 1.906 116.250 114.554 -0.350 0.000 2.879 99 T HA 0.494 4.663 4.350 -0.513 -0.127 0.290 99 T C -0.817 173.785 174.700 -0.164 0.000 0.993 99 T CA -1.758 60.099 62.100 -0.404 0.000 0.975 99 T CB 2.104 70.658 68.868 -0.523 0.000 0.981 99 T HN 0.501 8.686 8.240 -0.091 0.000 0.439 100 T N 9.064 123.518 114.554 -0.167 0.000 3.243 100 T HA 0.404 5.042 4.350 0.251 -0.138 0.264 100 T C -0.832 173.847 174.700 -0.035 0.000 1.000 100 T CA -1.137 60.991 62.100 0.047 0.000 0.901 100 T CB -0.433 68.475 68.868 0.067 0.000 1.083 100 T HN 0.603 8.685 8.240 -0.264 0.000 0.559 101 D N -0.517 119.821 120.400 -0.104 0.000 2.672 101 D HA -0.017 4.601 4.640 -0.036 0.000 0.287 101 D C -0.874 175.413 176.300 -0.022 0.000 1.559 101 D CA -0.590 53.371 54.000 -0.065 0.000 0.796 101 D CB 1.729 42.489 40.800 -0.066 0.000 1.181 101 D HN -0.615 7.574 8.370 -0.171 0.079 0.458 102 H N -0.275 118.627 119.070 -0.281 0.000 3.140 102 H HA -0.392 3.737 4.556 -0.770 -0.035 0.359 102 H C -1.655 173.442 175.328 -0.386 0.000 1.304 102 H CA 1.092 56.861 56.048 -0.464 0.000 1.246 102 H CB -2.845 26.799 29.762 -0.196 0.000 1.541 102 H HN 0.136 8.299 8.280 -0.194 0.000 0.449 103 Y N -7.772 112.602 120.300 0.122 0.000 4.469 103 Y HA -0.441 3.978 4.550 -0.219 0.000 0.220 103 Y C -0.653 175.221 175.900 -0.043 0.000 1.078 103 Y CA 1.249 59.427 58.100 0.131 0.000 1.881 103 Y CB -3.376 35.441 38.460 0.595 0.000 1.608 103 Y HN -0.060 7.896 8.280 -0.540 0.000 0.634 104 Q N -5.474 114.238 119.800 -0.146 0.000 2.402 104 Q HA 0.080 4.488 4.340 0.113 0.000 0.206 104 Q C -0.550 175.336 176.000 -0.190 0.000 0.919 104 Q CA 1.017 56.791 55.803 -0.048 0.000 0.923 104 Q CB 2.125 30.851 28.738 -0.020 0.000 1.048 104 Q HN -0.287 7.795 8.270 -0.212 0.062 0.515 105 T N -1.199 112.998 114.554 -0.595 0.000 2.916 105 T HA 0.167 4.426 4.350 -0.152 0.000 0.305 105 T C -2.077 172.071 174.700 -0.921 0.000 1.119 105 T CA -0.455 61.369 62.100 -0.460 0.000 1.008 105 T CB 2.858 71.581 68.868 -0.241 0.000 1.129 105 T HN -0.779 6.860 8.240 -0.823 0.108 0.480 106 F N 1.504 121.476 119.950 0.037 0.000 2.574 106 F HA 0.600 5.432 4.527 0.061 -0.268 0.313 106 F C -0.304 175.609 175.800 0.189 0.000 1.130 106 F CA -1.402 56.666 58.000 0.114 0.000 0.936 106 F CB 4.452 43.511 39.000 0.097 0.000 1.219 106 F HN 0.130 8.520 8.300 0.150 0.000 0.445 107 T N 4.883 119.564 114.554 0.212 0.000 2.824 107 T HA 0.259 4.667 4.350 0.096 0.000 0.282 107 T C -1.389 173.167 174.700 -0.240 0.000 0.993 107 T CA -0.985 61.129 62.100 0.023 0.000 0.967 107 T CB 2.311 71.122 68.868 -0.095 0.000 0.960 107 T HN 0.448 8.840 8.240 0.123 -0.078 0.441 108 K N 9.385 129.524 120.400 -0.435 0.000 2.349 108 K HA 0.118 3.848 4.320 -1.297 -0.189 0.289 108 K C -0.559 175.858 176.600 -0.305 0.000 1.064 108 K CA 0.270 56.108 56.287 -0.749 0.000 0.947 108 K CB -0.223 31.940 32.500 -0.561 0.000 1.007 108 K HN 0.491 8.623 8.250 -0.196 0.000 0.478 109 I N 2.436 122.872 120.570 -0.224 0.000 4.300 109 I HA 0.015 4.135 4.170 -0.083 0.000 0.234 109 I C -0.404 175.678 176.117 -0.059 0.000 1.037 109 I CA -0.180 61.066 61.300 -0.090 0.000 1.620 109 I CB 0.686 38.669 38.000 -0.028 0.000 1.514 109 I HN 0.658 8.711 8.210 -0.262 0.000 0.462 110 R N 0.000 120.486 120.500 -0.023 0.000 2.786 110 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 110 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 110 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 110 R HN 0.000 8.275 8.270 0.008 0.000 0.535