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 1nx7_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENFEDVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 4.226 4.320 -0.157 0.000 0.244 3 A C 0.000 177.420 177.584 -0.273 0.000 1.274 3 A CA 0.000 51.934 52.037 -0.171 0.000 0.836 3 A CB 0.000 18.919 19.000 -0.134 0.000 0.831 4 V N 1.585 121.273 119.914 -0.378 0.000 2.617 4 V HA -0.167 3.653 4.120 -0.500 0.000 0.304 4 V C 0.139 175.810 176.094 -0.704 0.000 1.040 4 V CA 0.492 62.447 62.300 -0.575 0.000 1.149 4 V CB 0.984 32.388 31.823 -0.698 0.000 0.914 4 V HN 0.129 8.117 8.190 -0.336 0.000 0.487 5 K N 9.998 129.959 120.400 -0.732 0.000 2.219 5 K HA 0.099 4.093 4.320 -0.544 0.000 0.280 5 K C -1.010 174.997 176.600 -0.989 0.000 1.104 5 K CA -1.050 54.725 56.287 -0.853 0.000 0.925 5 K CB -0.570 31.284 32.500 -1.076 0.000 1.261 5 K HN -0.152 7.680 8.250 -0.696 0.000 0.445 6 Y N 4.550 124.619 120.300 -0.385 0.000 2.569 6 Y HA -0.024 4.627 4.550 -0.165 -0.201 0.332 6 Y C 0.550 176.519 175.900 0.116 0.000 1.120 6 Y CA 0.637 58.647 58.100 -0.149 0.000 1.416 6 Y CB -0.011 38.403 38.460 -0.076 0.000 1.210 6 Y HN -0.038 8.090 8.280 -0.253 0.000 0.528 7 Y N 4.083 124.539 120.300 0.261 0.000 2.391 7 Y HA 0.357 5.167 4.550 0.209 -0.135 0.341 7 Y C 0.041 176.079 175.900 0.230 0.000 0.965 7 Y CA -2.403 55.823 58.100 0.209 0.000 1.067 7 Y CB 3.515 42.048 38.460 0.122 0.000 1.199 7 Y HN 1.018 9.412 8.280 0.375 0.111 0.450 8 T N 1.773 116.512 114.554 0.307 0.000 2.874 8 T HA 0.303 4.887 4.350 0.265 -0.075 0.281 8 T C 1.465 176.270 174.700 0.174 0.000 0.994 8 T CA -1.962 60.261 62.100 0.205 0.000 1.015 8 T CB 1.825 70.723 68.868 0.049 0.000 1.028 8 T HN 0.758 9.570 8.240 0.252 -0.422 0.523 9 L N 2.639 123.953 121.223 0.153 0.000 2.030 9 L HA -0.510 3.921 4.340 0.152 0.000 0.222 9 L C 1.713 178.643 176.870 0.101 0.000 1.082 9 L CA 4.267 59.184 54.840 0.130 0.000 0.785 9 L CB -0.561 41.561 42.059 0.105 0.000 0.895 9 L HN 0.875 9.663 8.230 0.151 -0.468 0.439 10 E N -1.751 118.490 120.200 0.069 0.000 2.082 10 E HA -0.526 3.842 4.350 0.030 0.000 0.215 10 E C 2.069 178.691 176.600 0.037 0.000 1.048 10 E CA 2.988 59.411 56.400 0.039 0.000 0.869 10 E CB -0.859 28.851 29.700 0.016 0.000 0.773 10 E HN -0.557 7.837 8.360 0.066 0.005 0.466 11 E N -1.335 118.888 120.200 0.039 0.000 2.086 11 E HA -0.298 4.018 4.350 -0.056 0.000 0.200 11 E C 2.148 178.768 176.600 0.033 0.000 1.012 11 E CA 2.973 59.360 56.400 -0.022 0.000 0.812 11 E CB -0.545 29.080 29.700 -0.125 0.000 0.743 11 E HN -0.376 7.934 8.360 0.064 0.088 0.453 12 I N -2.255 118.416 120.570 0.169 0.000 2.315 12 I HA -0.340 4.102 4.170 0.455 0.000 0.248 12 I C 1.734 177.931 176.117 0.133 0.000 1.117 12 I CA 3.301 64.762 61.300 0.267 0.000 1.404 12 I CB -0.156 38.009 38.000 0.274 0.000 1.071 12 I HN -0.663 7.643 8.210 0.161 0.000 0.419 13 Q N 0.702 120.551 119.800 0.081 0.000 2.170 13 Q HA -0.293 4.231 4.340 0.051 -0.154 0.203 13 Q C 2.452 178.449 176.000 -0.006 0.000 0.976 13 Q CA 2.833 58.661 55.803 0.041 0.000 0.858 13 Q CB -0.263 28.496 28.738 0.034 0.000 0.907 13 Q HN -0.197 7.936 8.270 0.077 0.183 0.433 14 K N -3.027 117.360 120.400 -0.022 0.000 2.504 14 K HA -0.176 4.078 4.320 -0.110 0.000 0.195 14 K C 0.589 177.045 176.600 -0.240 0.000 1.036 14 K CA 1.320 57.551 56.287 -0.093 0.000 0.984 14 K CB 0.245 32.712 32.500 -0.054 0.000 0.788 14 K HN -0.280 7.959 8.250 0.006 0.015 0.488 15 H N 0.455 119.318 119.070 -0.345 0.000 2.541 15 H HA 0.232 4.501 4.556 -0.477 0.000 0.246 15 H C -1.957 173.221 175.328 -0.250 0.000 1.341 15 H CA -0.456 55.284 56.048 -0.514 0.000 1.469 15 H CB -0.043 28.987 29.762 -1.219 0.000 1.472 15 H HN 0.068 8.130 8.280 -0.026 0.202 0.503 16 N N 0.841 119.452 118.700 -0.150 0.000 2.039 16 N HA 0.022 4.754 4.740 -0.012 0.000 0.228 16 N C -1.186 174.282 175.510 -0.070 0.000 1.369 16 N CA -0.293 52.718 53.050 -0.065 0.000 0.806 16 N CB 1.394 39.847 38.487 -0.056 0.000 1.190 16 N HN -0.123 8.113 8.380 -0.239 0.000 0.506 17 N N 0.793 119.428 118.700 -0.109 0.000 0.000 17 N HA 0.055 4.749 4.740 -0.077 0.000 0.000 17 N C 0.416 175.893 175.510 -0.055 0.000 0.000 17 N CA -0.208 52.788 53.050 -0.090 0.000 0.000 17 N CB 0.576 38.990 38.487 -0.122 0.000 0.000 17 N HN -0.363 7.849 8.380 -0.149 0.079 0.000 18 S N -0.673 115.000 115.700 -0.046 0.000 2.399 18 S HA -0.413 4.044 4.470 -0.022 0.000 0.235 18 S C 1.754 176.341 174.600 -0.022 0.000 1.063 18 S CA 3.816 61.998 58.200 -0.029 0.000 1.070 18 S CB 0.045 63.227 63.200 -0.029 0.000 0.904 18 S HN 0.506 8.784 8.310 -0.052 0.000 0.456 19 K N -1.851 118.532 120.400 -0.028 0.000 2.309 19 K HA -0.004 4.313 4.320 -0.005 0.000 0.210 19 K C 0.442 177.034 176.600 -0.012 0.000 1.114 19 K CA 0.960 57.238 56.287 -0.015 0.000 0.912 19 K CB 0.573 33.065 32.500 -0.014 0.000 1.198 19 K HN -0.175 8.032 8.250 -0.043 0.017 0.471 20 S N 1.860 117.532 115.700 -0.046 0.000 3.159 20 S HA -0.268 4.182 4.470 -0.035 0.000 0.375 20 S C -1.140 173.432 174.600 -0.046 0.000 1.068 20 S CA 1.494 59.647 58.200 -0.078 0.000 1.678 20 S CB -1.024 62.053 63.200 -0.204 0.000 1.160 20 S HN 0.082 8.353 8.310 -0.065 0.000 0.605 21 T N 8.286 122.881 114.554 0.068 0.000 2.864 21 T HA 0.278 4.783 4.350 0.094 -0.099 0.299 21 T C -1.112 173.805 174.700 0.361 0.000 1.011 21 T CA -0.167 62.018 62.100 0.141 0.000 0.975 21 T CB 1.708 70.642 68.868 0.110 0.000 0.962 21 T HN 0.558 8.867 8.240 0.114 0.000 0.448 22 W N 7.000 128.352 121.300 0.086 0.000 2.689 22 W HA 0.750 5.635 4.660 0.064 -0.187 0.340 22 W C -1.625 174.935 176.519 0.067 0.000 1.060 22 W CA -2.313 55.072 57.345 0.066 0.000 1.218 22 W CB 3.021 32.495 29.460 0.024 0.000 1.410 22 W HN 0.949 9.295 8.180 0.276 0.000 0.528 23 L N -6.069 115.326 121.223 0.288 0.000 2.630 23 L HA 0.756 5.302 4.340 0.192 -0.091 0.258 23 L C -2.272 174.709 176.870 0.186 0.000 1.072 23 L CA -1.279 53.676 54.840 0.191 0.000 0.885 23 L CB 3.306 45.437 42.059 0.120 0.000 1.502 23 L HN 0.368 8.756 8.230 0.263 0.000 0.406 24 I N -2.565 118.083 120.570 0.130 0.000 2.436 24 I HA 0.637 5.151 4.170 0.251 -0.193 0.289 24 I C -1.388 174.739 176.117 0.018 0.000 1.010 24 I CA -1.112 60.272 61.300 0.140 0.000 1.098 24 I CB 2.341 40.420 38.000 0.131 0.000 1.266 24 I HN 0.399 8.561 8.210 0.096 0.106 0.434 25 L N 5.445 126.688 121.223 0.032 0.000 2.408 25 L HA 0.386 4.578 4.340 -0.246 0.000 0.257 25 L C -0.452 176.440 176.870 0.036 0.000 1.053 25 L CA -0.925 53.799 54.840 -0.193 0.000 0.922 25 L CB 0.065 41.688 42.059 -0.728 0.000 1.261 25 L HN 0.676 9.100 8.230 0.325 0.000 0.458 26 H N 4.514 123.494 119.070 -0.151 0.000 2.882 26 H HA -0.322 3.815 4.556 -0.699 0.000 0.340 26 H C -0.291 174.862 175.328 -0.292 0.000 1.195 26 H CA 1.417 57.245 56.048 -0.367 0.000 1.152 26 H CB -2.412 27.234 29.762 -0.194 0.000 1.590 26 H HN 1.038 9.141 8.280 -0.295 0.000 0.421 27 Y N -9.034 111.382 120.300 0.193 0.000 3.681 27 Y HA -0.552 4.084 4.550 0.144 0.000 0.406 27 Y C -0.246 175.739 175.900 0.142 0.000 1.163 27 Y CA 2.653 60.848 58.100 0.157 0.000 2.338 27 Y CB -2.222 36.323 38.460 0.143 0.000 0.885 27 Y HN 0.663 8.768 8.280 -0.292 0.000 0.491 28 K N 0.299 120.859 120.400 0.267 0.000 2.322 28 K HA 0.040 4.501 4.320 0.023 -0.127 0.283 28 K C -0.572 176.093 176.600 0.107 0.000 1.042 28 K CA -0.028 56.330 56.287 0.118 0.000 0.958 28 K CB 0.500 33.062 32.500 0.102 0.000 0.984 28 K HN -0.945 7.331 8.250 0.277 0.141 0.473 29 V N 4.937 124.787 119.914 -0.107 0.000 2.383 29 V HA 0.213 4.572 4.120 0.127 -0.163 0.275 29 V C -0.827 175.078 176.094 -0.316 0.000 1.036 29 V CA -0.218 62.041 62.300 -0.069 0.000 0.889 29 V CB 0.372 32.162 31.823 -0.056 0.000 0.985 29 V HN 0.608 8.546 8.190 -0.204 0.130 0.459 30 Y N 7.250 127.464 120.300 -0.143 0.000 2.331 30 Y HA 0.392 5.075 4.550 -0.138 -0.216 0.338 30 Y C 0.457 176.273 175.900 -0.139 0.000 0.976 30 Y CA -1.775 56.245 58.100 -0.134 0.000 1.137 30 Y CB 1.572 39.964 38.460 -0.115 0.000 1.172 30 Y HN 1.021 9.362 8.280 0.279 0.106 0.478 31 D N 3.718 124.058 120.400 -0.099 0.000 2.994 31 D HA 0.003 4.533 4.640 -0.183 0.000 0.240 31 D C -0.626 175.704 176.300 0.049 0.000 1.195 31 D CA -0.852 53.086 54.000 -0.104 0.000 0.957 31 D CB -1.944 38.739 40.800 -0.195 0.000 1.105 31 D HN 0.822 9.123 8.370 -0.116 0.000 0.477 32 L N -1.162 120.120 121.223 0.098 0.000 2.711 32 L HA -0.050 4.199 4.340 -0.152 0.000 0.242 32 L C 0.886 177.804 176.870 0.079 0.000 1.153 32 L CA 0.295 55.156 54.840 0.036 0.000 0.898 32 L CB -1.811 40.311 42.059 0.105 0.000 1.044 32 L HN -0.488 7.780 8.230 0.158 0.056 0.437 33 T N 0.941 115.578 114.554 0.138 0.000 2.788 33 T HA -0.277 4.135 4.350 0.104 0.000 0.268 33 T C 1.012 175.747 174.700 0.059 0.000 1.044 33 T CA 4.191 66.363 62.100 0.120 0.000 1.139 33 T CB -0.071 68.907 68.868 0.184 0.000 0.867 33 T HN -0.075 8.158 8.240 0.195 0.124 0.454 34 K N -1.329 119.096 120.400 0.041 0.000 2.116 34 K HA -0.149 4.186 4.320 0.026 0.000 0.203 34 K C 1.043 177.643 176.600 0.001 0.000 1.052 34 K CA 2.207 58.505 56.287 0.018 0.000 0.952 34 K CB -0.251 32.258 32.500 0.016 0.000 0.729 34 K HN -0.632 7.630 8.250 0.043 0.014 0.446 35 F N 2.215 122.014 119.950 -0.252 0.000 2.325 35 F HA -0.169 4.356 4.527 -0.281 -0.167 0.299 35 F C 0.690 176.417 175.800 -0.122 0.000 1.090 35 F CA 0.481 58.286 58.000 -0.325 0.000 1.392 35 F CB 0.282 38.849 39.000 -0.722 0.000 1.053 35 F HN -0.818 7.299 8.300 0.005 0.186 0.521 36 L N -1.404 119.720 121.223 -0.166 0.000 2.077 36 L HA -0.588 3.670 4.340 -0.138 0.000 0.231 36 L C 1.640 178.415 176.870 -0.159 0.000 1.100 36 L CA 3.614 58.369 54.840 -0.141 0.000 0.819 36 L CB -0.849 41.183 42.059 -0.045 0.000 0.913 36 L HN 0.079 8.284 8.230 -0.042 0.000 0.446 37 E N -5.683 114.445 120.200 -0.121 0.000 2.230 37 E HA -0.217 4.093 4.350 -0.067 0.000 0.192 37 E C 1.260 177.799 176.600 -0.102 0.000 0.987 37 E CA 1.743 58.094 56.400 -0.082 0.000 0.841 37 E CB 0.048 29.726 29.700 -0.037 0.000 0.783 37 E HN -0.576 7.726 8.360 -0.091 0.004 0.481 38 E N -2.712 117.394 120.200 -0.157 0.000 2.072 38 E HA -0.207 4.138 4.350 -0.009 0.000 0.190 38 E C 0.321 176.792 176.600 -0.215 0.000 0.982 38 E CA 1.028 57.362 56.400 -0.111 0.000 0.803 38 E CB 0.492 30.222 29.700 0.051 0.000 0.755 38 E HN -0.616 7.520 8.360 -0.199 0.104 0.453 39 H N 2.461 121.066 119.070 -0.776 0.000 3.107 39 H HA 0.004 4.126 4.556 -0.724 0.000 0.301 39 H C 0.662 175.851 175.328 -0.232 0.000 0.981 39 H CA -1.568 54.036 56.048 -0.739 0.000 1.443 39 H CB 1.137 30.311 29.762 -0.981 0.000 1.479 39 H HN -0.108 7.674 8.280 -0.831 0.000 0.564 40 P HA -0.112 4.228 4.420 -0.133 0.000 0.219 40 P C 0.271 177.346 177.300 -0.374 0.000 1.146 40 P CA 1.354 64.329 63.100 -0.209 0.000 0.808 40 P CB 0.006 31.653 31.700 -0.088 0.000 0.779 41 G N -2.505 105.766 108.800 -0.882 0.000 3.124 41 G HA2 -0.030 3.722 3.960 -0.348 0.000 0.212 41 G HA3 -0.030 3.407 3.960 -0.872 0.000 0.212 41 G C -0.607 174.113 174.900 -0.301 0.000 1.181 41 G CA -1.022 43.657 45.100 -0.700 0.000 0.803 41 G HN -0.019 7.323 8.290 -1.535 0.026 0.529 42 G N 0.108 108.798 108.800 -0.183 0.000 2.750 42 G HA2 -0.345 3.589 3.960 -0.044 0.000 0.228 42 G HA3 -0.345 3.608 3.960 -0.012 0.000 0.228 42 G C -0.902 174.071 174.900 0.120 0.000 1.367 42 G CA -0.310 44.787 45.100 -0.005 0.000 0.871 42 G HN -0.386 7.531 8.290 -0.301 0.193 0.560 43 E N 0.153 120.379 120.200 0.043 0.000 2.099 43 E HA -0.254 4.108 4.350 0.020 0.000 0.191 43 E C 1.886 178.514 176.600 0.047 0.000 0.962 43 E CA 2.742 59.160 56.400 0.029 0.000 0.826 43 E CB -0.077 29.623 29.700 -0.001 0.000 0.788 43 E HN 0.555 8.925 8.360 0.016 0.000 0.461 44 E N 1.411 121.634 120.200 0.038 0.000 2.068 44 E HA -0.408 3.957 4.350 0.025 0.000 0.207 44 E C 1.794 178.425 176.600 0.052 0.000 1.032 44 E CA 3.412 59.833 56.400 0.035 0.000 0.839 44 E CB -0.939 28.776 29.700 0.024 0.000 0.758 44 E HN 0.277 8.653 8.360 0.027 0.000 0.457 45 V N -2.686 117.274 119.914 0.077 0.000 2.282 45 V HA -0.275 4.052 4.120 0.075 -0.161 0.249 45 V C 1.793 177.947 176.094 0.099 0.000 1.057 45 V CA 3.446 65.805 62.300 0.098 0.000 1.032 45 V CB -0.249 31.663 31.823 0.147 0.000 0.645 45 V HN 0.002 8.239 8.190 0.079 0.000 0.447 46 L N -1.881 119.401 121.223 0.099 0.000 2.072 46 L HA -0.310 4.079 4.340 0.082 0.000 0.205 46 L C 2.016 178.925 176.870 0.066 0.000 1.079 46 L CA 2.526 57.409 54.840 0.073 0.000 0.752 46 L CB -0.610 41.465 42.059 0.027 0.000 0.906 46 L HN -0.480 7.657 8.230 0.103 0.154 0.436 47 R N -1.037 119.495 120.500 0.054 0.000 2.081 47 R HA -0.278 4.091 4.340 0.048 0.000 0.235 47 R C 3.209 179.533 176.300 0.040 0.000 1.131 47 R CA 2.804 58.929 56.100 0.043 0.000 0.960 47 R CB 0.131 30.448 30.300 0.028 0.000 0.856 47 R HN 0.019 8.320 8.270 0.052 0.000 0.436 48 E N -0.701 119.523 120.200 0.041 0.000 2.058 48 E HA -0.287 4.080 4.350 0.028 0.000 0.194 48 E C 1.384 178.011 176.600 0.044 0.000 0.997 48 E CA 2.567 58.990 56.400 0.037 0.000 0.801 48 E CB -0.239 29.484 29.700 0.038 0.000 0.746 48 E HN 0.208 8.487 8.360 0.045 0.108 0.450 49 Q N -4.251 115.583 119.800 0.057 0.000 2.488 49 Q HA -0.115 4.257 4.340 0.054 0.000 0.211 49 Q C -0.361 175.680 176.000 0.069 0.000 0.967 49 Q CA 0.233 56.073 55.803 0.061 0.000 0.926 49 Q CB 0.144 28.924 28.738 0.071 0.000 0.992 49 Q HN -0.454 7.787 8.270 0.063 0.068 0.506 50 A N -2.082 120.779 122.820 0.069 0.000 2.483 50 A HA -0.156 4.392 4.320 0.119 -0.157 0.238 50 A C 0.945 178.576 177.584 0.078 0.000 1.070 50 A CA 0.761 52.850 52.037 0.087 0.000 0.770 50 A CB 0.037 19.077 19.000 0.067 0.000 1.008 50 A HN -0.577 7.383 8.150 0.059 0.225 0.497 51 G N 1.477 110.342 108.800 0.109 0.000 2.249 51 G HA2 -0.407 3.699 3.960 0.126 0.000 0.273 51 G HA3 -0.407 3.587 3.960 0.057 0.000 0.273 51 G C -0.863 174.089 174.900 0.087 0.000 1.036 51 G CA 0.619 45.775 45.100 0.093 0.000 0.824 51 G HN 0.526 8.912 8.290 0.160 0.000 0.504 52 G N -3.085 105.774 108.800 0.098 0.000 2.623 52 G HA2 0.150 4.161 3.960 0.085 0.000 0.290 52 G HA3 0.150 4.148 3.960 0.063 0.000 0.290 52 G C -2.812 172.136 174.900 0.079 0.000 1.437 52 G CA -0.580 44.569 45.100 0.082 0.000 0.798 52 G HN -0.883 7.445 8.290 0.113 0.030 0.488 53 D N -1.283 119.153 120.400 0.059 0.000 2.368 53 D HA -0.259 4.632 4.640 0.031 -0.233 0.268 53 D C -0.238 176.061 176.300 -0.002 0.000 1.298 53 D CA 0.357 54.370 54.000 0.022 0.000 0.938 53 D CB -0.852 39.948 40.800 0.001 0.000 1.101 53 D HN 0.112 8.518 8.370 0.060 0.000 0.509 54 A N 4.400 127.216 122.820 -0.007 0.000 2.379 54 A HA 0.242 4.671 4.320 0.015 -0.100 0.236 54 A C 0.681 178.246 177.584 -0.032 0.000 1.272 54 A CA -0.589 51.448 52.037 -0.001 0.000 0.886 54 A CB 0.573 19.588 19.000 0.024 0.000 0.962 54 A HN 0.580 8.694 8.150 -0.010 0.030 0.504 55 T N 2.321 116.804 114.554 -0.118 0.000 2.624 55 T HA -0.620 3.607 4.350 -0.206 0.000 0.266 55 T C 1.171 175.803 174.700 -0.113 0.000 1.050 55 T CA 5.820 67.788 62.100 -0.220 0.000 1.163 55 T CB -0.460 68.132 68.868 -0.461 0.000 0.861 55 T HN 0.301 8.401 8.240 -0.122 0.067 0.443 56 E N 0.352 120.498 120.200 -0.089 0.000 2.054 56 E HA -0.548 3.884 4.350 -0.039 -0.106 0.225 56 E C 1.862 178.478 176.600 0.027 0.000 1.048 56 E CA 3.864 60.246 56.400 -0.029 0.000 0.899 56 E CB -0.401 29.289 29.700 -0.015 0.000 0.801 56 E HN 0.250 8.547 8.360 -0.105 0.000 0.495 57 N N -0.277 118.459 118.700 0.059 0.000 2.104 57 N HA -0.309 4.476 4.740 0.075 0.000 0.190 57 N C 2.514 178.137 175.510 0.189 0.000 1.024 57 N CA 3.158 56.273 53.050 0.108 0.000 0.853 57 N CB -0.179 38.382 38.487 0.123 0.000 1.008 57 N HN -0.145 8.259 8.380 0.040 0.000 0.424 58 F N 1.614 121.581 119.950 0.029 0.000 2.102 58 F HA -0.364 4.287 4.527 0.207 0.000 0.298 58 F C 1.979 177.840 175.800 0.101 0.000 1.105 58 F CA 3.908 61.934 58.000 0.042 0.000 1.239 58 F CB 0.197 39.094 39.000 -0.171 0.000 0.991 58 F HN 0.576 9.021 8.300 0.241 0.000 0.474 59 E N -1.698 118.531 120.200 0.049 0.000 2.112 59 E HA -0.301 3.995 4.350 -0.090 0.000 0.190 59 E C 2.612 179.193 176.600 -0.032 0.000 0.979 59 E CA 2.682 59.073 56.400 -0.015 0.000 0.814 59 E CB -0.404 29.327 29.700 0.051 0.000 0.762 59 E HN 0.085 8.512 8.360 0.111 0.000 0.460 60 D N -0.216 120.180 120.400 -0.007 0.000 2.097 60 D HA -0.208 4.424 4.640 -0.013 0.000 0.197 60 D C 2.590 178.874 176.300 -0.028 0.000 0.984 60 D CA 3.249 57.243 54.000 -0.010 0.000 0.826 60 D CB 0.247 41.049 40.800 0.003 0.000 0.973 60 D HN 0.262 8.534 8.370 0.013 0.107 0.460 61 V N -1.605 118.296 119.914 -0.021 0.000 2.490 61 V HA -0.369 3.697 4.120 -0.090 0.000 0.250 61 V C 1.604 177.619 176.094 -0.130 0.000 1.061 61 V CA 2.507 64.757 62.300 -0.085 0.000 1.064 61 V CB 0.192 31.950 31.823 -0.107 0.000 0.670 61 V HN 0.011 8.213 8.190 0.021 0.000 0.461 62 G N -3.599 105.133 108.800 -0.114 0.000 2.550 62 G HA2 -0.505 3.463 3.960 -0.158 0.000 0.233 62 G HA3 -0.505 3.395 3.960 -0.099 0.000 0.233 62 G C -0.219 174.593 174.900 -0.148 0.000 1.170 62 G CA 0.913 45.929 45.100 -0.141 0.000 0.693 62 G HN 0.063 8.095 8.290 -0.105 0.195 0.512 63 H N 0.035 118.938 119.070 -0.279 0.000 1.452 63 H HA -0.428 4.057 4.556 -0.119 0.000 0.090 63 H C -1.102 174.160 175.328 -0.110 0.000 0.620 63 H CA 2.211 58.130 56.048 -0.215 0.000 1.901 63 H CB -1.192 28.325 29.762 -0.409 0.000 2.257 63 H HN 0.156 8.205 8.280 -0.211 0.104 0.961 64 S N -1.327 114.421 115.700 0.080 0.000 2.565 64 S HA 0.159 4.646 4.470 0.028 0.000 0.274 64 S C 0.029 174.668 174.600 0.065 0.000 1.144 64 S CA -0.641 57.594 58.200 0.059 0.000 0.849 64 S CB 2.534 65.780 63.200 0.078 0.000 1.103 64 S HN -0.203 8.158 8.310 0.085 0.000 0.455 65 T N 4.555 119.137 114.554 0.046 0.000 2.607 65 T HA -0.384 3.996 4.350 0.050 0.000 0.267 65 T C 1.320 176.057 174.700 0.061 0.000 1.049 65 T CA 4.876 67.005 62.100 0.047 0.000 1.162 65 T CB -0.397 68.490 68.868 0.030 0.000 0.863 65 T HN 0.586 8.847 8.240 0.034 0.000 0.424 66 D N 0.110 120.544 120.400 0.057 0.000 2.170 66 D HA -0.331 4.331 4.640 0.037 0.000 0.193 66 D C 1.932 178.280 176.300 0.080 0.000 1.004 66 D CA 3.857 57.891 54.000 0.057 0.000 0.860 66 D CB -0.698 40.139 40.800 0.062 0.000 0.931 66 D HN 0.431 8.831 8.370 0.049 0.000 0.448 67 A N -1.118 121.784 122.820 0.137 0.000 1.898 67 A HA -0.121 4.305 4.320 0.178 0.000 0.214 67 A C 2.137 179.868 177.584 0.244 0.000 1.183 67 A CA 2.481 54.645 52.037 0.212 0.000 0.622 67 A CB -0.358 18.834 19.000 0.320 0.000 0.824 67 A HN -0.277 7.765 8.150 0.131 0.187 0.444 68 R N -1.461 119.207 120.500 0.280 0.000 2.103 68 R HA -0.348 4.287 4.340 0.492 0.000 0.242 68 R C 2.748 179.095 176.300 0.079 0.000 1.142 68 R CA 3.154 59.421 56.100 0.279 0.000 0.960 68 R CB -0.510 29.905 30.300 0.192 0.000 0.858 68 R HN 0.212 8.515 8.270 0.194 0.084 0.439 69 E N -1.864 118.358 120.200 0.037 0.000 2.190 69 E HA -0.077 4.258 4.350 -0.024 0.000 0.191 69 E C 2.775 179.318 176.600 -0.095 0.000 0.978 69 E CA 1.527 57.914 56.400 -0.022 0.000 0.839 69 E CB -0.384 29.312 29.700 -0.007 0.000 0.787 69 E HN 0.040 8.357 8.360 0.063 0.080 0.473 70 L N 1.739 122.898 121.223 -0.106 0.000 2.017 70 L HA -0.271 3.925 4.340 -0.240 0.000 0.208 70 L C 1.665 178.248 176.870 -0.478 0.000 1.073 70 L CA 3.022 57.722 54.840 -0.234 0.000 0.745 70 L CB -0.388 41.599 42.059 -0.119 0.000 0.894 70 L HN 0.192 8.217 8.230 -0.032 0.186 0.432 71 S N -1.137 114.340 115.700 -0.373 0.000 2.380 71 S HA -0.427 3.701 4.470 -0.571 0.000 0.229 71 S C 1.863 176.308 174.600 -0.259 0.000 1.043 71 S CA 3.724 61.669 58.200 -0.425 0.000 1.038 71 S CB -0.429 62.473 63.200 -0.497 0.000 0.872 71 S HN 0.360 8.440 8.310 -0.201 0.109 0.456 72 K N -0.856 119.434 120.400 -0.184 0.000 2.113 72 K HA -0.270 4.013 4.320 -0.061 0.000 0.208 72 K C 2.345 178.766 176.600 -0.299 0.000 1.047 72 K CA 2.349 58.541 56.287 -0.158 0.000 0.928 72 K CB -0.865 31.555 32.500 -0.133 0.000 0.716 72 K HN -0.534 7.563 8.250 -0.196 0.035 0.446 73 T N -1.970 112.301 114.554 -0.472 0.000 3.025 73 T HA -0.211 3.969 4.350 -0.283 0.000 0.270 73 T C 0.397 174.899 174.700 -0.330 0.000 1.126 73 T CA 2.867 64.690 62.100 -0.463 0.000 1.105 73 T CB -0.658 67.877 68.868 -0.554 0.000 0.884 73 T HN 0.169 7.924 8.240 -0.571 0.143 0.522 74 F N -1.001 118.831 119.950 -0.197 0.000 2.653 74 F HA 0.316 4.816 4.527 -0.190 -0.086 0.304 74 F C -0.903 174.663 175.800 -0.389 0.000 1.092 74 F CA -2.746 55.123 58.000 -0.218 0.000 1.279 74 F CB -0.521 38.369 39.000 -0.183 0.000 1.044 74 F HN -0.377 7.451 8.300 -0.503 0.170 0.564 75 I N 1.324 121.633 120.570 -0.433 0.000 2.494 75 I HA -0.094 3.646 4.170 -1.018 -0.181 0.289 75 I C 0.630 176.483 176.117 -0.440 0.000 1.106 75 I CA 1.513 62.401 61.300 -0.688 0.000 1.369 75 I CB -0.528 37.066 38.000 -0.675 0.000 1.410 75 I HN -0.437 7.398 8.210 -0.362 0.158 0.523 76 I N 0.394 120.690 120.570 -0.457 0.000 3.265 76 I HA 0.291 4.262 4.170 -0.332 0.000 0.282 76 I C -0.575 175.241 176.117 -0.502 0.000 1.207 76 I CA -0.069 60.980 61.300 -0.418 0.000 1.449 76 I CB 1.573 39.298 38.000 -0.458 0.000 1.121 76 I HN 0.626 8.520 8.210 -0.526 0.000 0.442 77 G N -2.683 105.806 108.800 -0.518 0.000 2.782 77 G HA2 0.465 4.111 3.960 -0.692 0.000 0.304 77 G HA3 0.465 4.085 3.960 -0.733 -0.100 0.304 77 G C -3.170 171.510 174.900 -0.367 0.000 1.315 77 G CA -0.233 44.519 45.100 -0.581 0.000 0.791 77 G HN -0.751 7.243 8.290 -0.493 0.000 0.519 78 E N -2.051 117.998 120.200 -0.251 0.000 2.401 78 E HA 0.490 5.051 4.350 0.054 -0.179 0.280 78 E C -1.880 174.863 176.600 0.237 0.000 1.039 78 E CA -1.453 54.950 56.400 0.004 0.000 0.814 78 E CB 4.472 34.152 29.700 -0.033 0.000 1.275 78 E HN -0.106 8.070 8.360 -0.306 0.000 0.448 79 L N 3.860 125.261 121.223 0.295 0.000 2.578 79 L HA -0.096 4.638 4.340 0.320 -0.202 0.279 79 L C -0.277 176.766 176.870 0.289 0.000 1.227 79 L CA 0.760 55.783 54.840 0.305 0.000 0.900 79 L CB 0.104 42.352 42.059 0.315 0.000 1.144 79 L HN 0.292 8.582 8.230 0.300 0.121 0.496 80 H N 8.525 127.707 119.070 0.187 0.000 3.152 80 H HA -0.141 4.475 4.556 0.100 0.000 0.319 80 H C -0.463 174.838 175.328 -0.046 0.000 0.994 80 H CA 1.052 57.151 56.048 0.084 0.000 1.370 80 H CB 1.365 31.185 29.762 0.096 0.000 1.322 80 H HN 0.279 8.686 8.280 0.419 0.124 0.590 81 P HA -0.132 4.089 4.420 -0.332 0.000 0.229 81 P C -0.599 176.575 177.300 -0.210 0.000 1.150 81 P CA 1.800 64.650 63.100 -0.417 0.000 0.765 81 P CB 0.044 31.423 31.700 -0.536 0.000 0.783 82 D N -2.689 117.679 120.400 -0.053 0.000 2.240 82 D HA -0.098 4.549 4.640 0.011 0.000 0.206 82 D C 1.083 177.431 176.300 0.080 0.000 0.963 82 D CA 1.564 55.613 54.000 0.082 0.000 0.863 82 D CB 0.577 41.527 40.800 0.251 0.000 0.973 82 D HN -0.495 7.778 8.370 -0.009 0.092 0.501 83 D N -2.016 118.458 120.400 0.123 0.000 2.305 83 D HA 0.009 4.708 4.640 0.099 0.000 0.206 83 D C 0.260 176.592 176.300 0.053 0.000 0.974 83 D CA 1.080 55.148 54.000 0.113 0.000 0.871 83 D CB 1.453 42.361 40.800 0.180 0.000 0.947 83 D HN -0.180 8.181 8.370 0.180 0.118 0.516 84 R N 0.000 120.474 120.500 -0.043 0.000 2.786 84 R HA 0.000 4.204 4.340 -0.227 0.000 0.208 84 R CA 0.000 55.956 56.100 -0.240 0.000 0.921 84 R CB 0.000 30.141 30.300 -0.265 0.000 0.687 84 R HN 0.000 8.217 8.270 -0.029 0.035 0.535