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 2k8b_1_B DATA FIRST_RESID 49 DATA SEQUENCE ANQQTSGKVL YEGKEFDYVF SIDVNEGGPS YKLPYNTSDD PWLTAYNFLQ DATA SEQUENCE KNDLNPMFLD QVAKFIIDNT KGQMLGLGNP 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 49 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 49 A C 0.000 177.571 177.584 -0.022 0.000 1.274 49 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 49 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 50 N N 0.785 119.470 118.700 -0.024 0.000 2.381 50 N HA 0.195 5.077 4.740 -0.028 -0.159 0.257 50 N C -0.499 174.990 175.510 -0.035 0.000 1.409 50 N CA 0.102 53.137 53.050 -0.026 0.000 0.836 50 N CB 1.898 40.376 38.487 -0.015 0.000 1.384 50 N HN 0.184 8.550 8.380 -0.024 0.000 0.490 51 Q N -1.926 117.844 119.800 -0.050 0.000 2.297 51 Q HA -0.002 4.304 4.340 -0.056 0.000 0.265 51 Q C -0.741 175.204 176.000 -0.092 0.000 0.904 51 Q CA -0.440 55.322 55.803 -0.069 0.000 0.969 51 Q CB -1.048 27.640 28.738 -0.082 0.000 1.115 51 Q HN -0.121 8.119 8.270 -0.050 0.000 0.433 52 Q N 0.259 120.013 119.800 -0.075 0.000 3.122 52 Q HA 0.098 4.378 4.340 -0.101 0.000 0.360 52 Q C -0.420 175.534 176.000 -0.078 0.000 1.300 52 Q CA -1.213 54.542 55.803 -0.081 0.000 0.982 52 Q CB -2.056 26.644 28.738 -0.063 0.000 1.534 52 Q HN 0.122 8.243 8.270 -0.058 0.114 0.474 53 T N 1.457 115.953 114.554 -0.097 0.000 2.946 53 T HA -0.205 4.102 4.350 -0.071 0.000 0.311 53 T C 0.736 175.382 174.700 -0.090 0.000 1.063 53 T CA 1.001 63.043 62.100 -0.097 0.000 1.139 53 T CB 0.634 69.412 68.868 -0.150 0.000 0.994 53 T HN -0.569 7.523 8.240 -0.116 0.079 0.547 54 S N 2.784 118.444 115.700 -0.067 0.000 2.368 54 S HA -0.198 4.241 4.470 -0.051 0.000 0.224 54 S C 0.930 175.492 174.600 -0.063 0.000 1.029 54 S CA 1.652 59.820 58.200 -0.054 0.000 0.988 54 S CB 0.057 63.236 63.200 -0.036 0.000 0.838 54 S HN 0.116 8.392 8.310 -0.057 0.000 0.462 55 G N 2.502 111.255 108.800 -0.078 0.000 2.639 55 G HA2 0.009 3.934 3.960 -0.057 0.000 0.312 55 G HA3 0.009 3.920 3.960 -0.081 0.000 0.312 55 G C -1.794 173.032 174.900 -0.123 0.000 0.911 55 G CA -0.463 44.587 45.100 -0.084 0.000 1.410 55 G HN -0.091 8.149 8.290 -0.082 0.000 0.469 56 K N 4.861 125.207 120.400 -0.091 0.000 2.235 56 K HA 0.498 4.883 4.320 -0.126 -0.141 0.266 56 K C -0.687 175.887 176.600 -0.044 0.000 0.980 56 K CA -1.781 54.453 56.287 -0.088 0.000 0.849 56 K CB 1.923 34.375 32.500 -0.081 0.000 1.098 56 K HN -0.584 7.625 8.250 -0.068 0.000 0.445 57 V N 4.400 124.300 119.914 -0.023 0.000 2.483 57 V HA 0.158 4.286 4.120 0.014 0.000 0.295 57 V C -1.425 174.719 176.094 0.083 0.000 1.035 57 V CA -1.040 61.273 62.300 0.022 0.000 0.896 57 V CB 1.819 33.651 31.823 0.016 0.000 0.986 57 V HN 0.668 8.834 8.190 -0.039 0.000 0.447 58 L N 6.277 127.549 121.223 0.082 0.000 2.272 58 L HA 0.673 5.322 4.340 0.142 -0.224 0.289 58 L C -0.934 176.026 176.870 0.149 0.000 1.032 58 L CA -1.041 53.862 54.840 0.105 0.000 0.810 58 L CB 1.532 43.615 42.059 0.041 0.000 1.205 58 L HN 0.283 8.547 8.230 0.056 0.000 0.422 59 Y N 5.382 125.710 120.300 0.047 0.000 2.328 59 Y HA 0.266 4.830 4.550 0.023 0.000 0.336 59 Y C -0.383 175.543 175.900 0.044 0.000 0.960 59 Y CA -1.161 56.961 58.100 0.036 0.000 1.134 59 Y CB 1.718 40.194 38.460 0.026 0.000 1.166 59 Y HN 0.891 9.356 8.280 0.309 0.000 0.464 60 E N 6.219 126.316 120.200 -0.172 0.000 4.277 60 E HA -0.481 3.808 4.350 -0.103 0.000 0.189 60 E C 0.041 176.524 176.600 -0.195 0.000 1.264 60 E CA 1.708 57.973 56.400 -0.225 0.000 2.321 60 E CB -1.132 28.345 29.700 -0.371 0.000 1.841 60 E HN 0.858 9.217 8.360 -0.003 0.000 0.373 61 G N -1.384 107.251 108.800 -0.275 0.000 5.364 61 G HA2 0.008 3.909 3.960 -0.099 0.000 0.220 61 G HA3 0.008 3.891 3.960 -0.128 0.000 0.220 61 G C -1.931 172.897 174.900 -0.120 0.000 0.838 61 G CA 0.241 45.251 45.100 -0.150 0.000 0.727 61 G HN -0.037 7.905 8.290 -0.491 0.053 0.303 62 K N -0.057 120.270 120.400 -0.123 0.000 2.542 62 K HA 0.222 4.550 4.320 0.014 0.000 0.259 62 K C -2.706 173.985 176.600 0.153 0.000 0.932 62 K CA -0.953 55.351 56.287 0.029 0.000 0.820 62 K CB 3.278 35.850 32.500 0.119 0.000 1.345 62 K HN -0.382 7.750 8.250 -0.196 0.000 0.432 63 E N 3.070 123.331 120.200 0.101 0.000 2.216 63 E HA 0.676 5.328 4.350 0.137 -0.220 0.279 63 E C -0.784 175.844 176.600 0.046 0.000 0.997 63 E CA -0.528 55.920 56.400 0.080 0.000 0.817 63 E CB 1.507 31.193 29.700 -0.024 0.000 1.096 63 E HN 0.164 8.542 8.360 0.031 0.000 0.393 64 F N 3.140 123.089 119.950 -0.003 0.000 2.706 64 F HA 0.162 4.656 4.527 -0.056 0.000 0.328 64 F C -1.117 174.589 175.800 -0.157 0.000 1.123 64 F CA -0.388 57.579 58.000 -0.056 0.000 0.978 64 F CB 4.269 43.254 39.000 -0.025 0.000 1.404 64 F HN 0.622 9.047 8.300 0.208 0.000 0.497 65 D N 0.780 121.186 120.400 0.010 0.000 2.091 65 D HA -0.084 4.339 4.640 -0.362 0.000 0.199 65 D C -0.433 175.521 176.300 -0.577 0.000 0.980 65 D CA 2.924 56.715 54.000 -0.348 0.000 0.831 65 D CB 1.155 41.718 40.800 -0.395 0.000 0.987 65 D HN 0.115 8.611 8.370 0.210 0.000 0.460 66 Y N -3.032 117.231 120.300 -0.061 0.000 2.373 66 Y HA 0.166 4.583 4.550 -0.222 0.000 0.336 66 Y C -1.647 173.931 175.900 -0.538 0.000 0.979 66 Y CA -0.897 57.019 58.100 -0.306 0.000 1.080 66 Y CB 2.840 41.062 38.460 -0.398 0.000 1.190 66 Y HN 0.020 8.322 8.280 0.037 0.000 0.446 67 V N 0.467 120.166 119.914 -0.359 0.000 2.289 67 V HA 0.744 4.862 4.120 -0.495 -0.295 0.272 67 V C -1.268 174.636 176.094 -0.317 0.000 1.026 67 V CA -2.342 59.727 62.300 -0.385 0.000 0.807 67 V CB -0.115 31.585 31.823 -0.206 0.000 1.044 67 V HN 0.146 8.208 8.190 -0.214 0.000 0.443 68 F N 6.137 126.065 119.950 -0.036 0.000 2.495 68 F HA 0.071 4.632 4.527 0.056 0.000 0.365 68 F C 0.352 176.072 175.800 -0.134 0.000 1.090 68 F CA -0.224 57.762 58.000 -0.024 0.000 1.235 68 F CB 0.271 39.294 39.000 0.038 0.000 1.119 68 F HN -0.093 7.790 8.300 -0.695 0.000 0.562 69 S N 3.358 119.098 115.700 0.067 0.000 2.416 69 S HA 0.492 5.109 4.470 -0.034 -0.168 0.287 69 S C -0.586 173.975 174.600 -0.064 0.000 1.139 69 S CA 0.259 58.449 58.200 -0.016 0.000 1.058 69 S CB 0.307 63.504 63.200 -0.005 0.000 0.967 69 S HN 0.269 8.653 8.310 0.124 0.000 0.495 70 I N 7.270 127.808 120.570 -0.055 0.000 2.362 70 I HA 0.149 4.256 4.170 -0.105 0.000 0.289 70 I C -1.567 174.576 176.117 0.043 0.000 0.994 70 I CA -0.885 60.386 61.300 -0.049 0.000 1.158 70 I CB 2.305 40.258 38.000 -0.078 0.000 1.315 70 I HN 0.988 9.066 8.210 -0.037 0.110 0.451 71 D N 6.434 126.850 120.400 0.027 0.000 2.312 71 D HA 0.051 4.711 4.640 0.033 0.000 0.248 71 D C -1.013 175.376 176.300 0.148 0.000 1.086 71 D CA -0.242 53.791 54.000 0.056 0.000 0.948 71 D CB 1.333 42.143 40.800 0.017 0.000 1.162 71 D HN 0.198 8.559 8.370 -0.014 0.000 0.446 72 V N 1.075 121.094 119.914 0.176 0.000 2.795 72 V HA -0.111 4.228 4.120 0.366 0.000 0.243 72 V C -0.518 175.692 176.094 0.193 0.000 1.069 72 V CA 1.248 63.713 62.300 0.275 0.000 1.089 72 V CB 1.452 33.484 31.823 0.348 0.000 0.756 72 V HN 0.620 8.874 8.190 0.106 0.000 0.471 73 N N -3.453 115.315 118.700 0.113 0.000 2.494 73 N HA -0.130 4.649 4.740 0.066 0.000 0.316 73 N C -0.579 174.956 175.510 0.041 0.000 0.715 73 N CA 0.449 53.543 53.050 0.073 0.000 0.784 73 N CB 0.172 38.705 38.487 0.076 0.000 2.442 73 N HN 0.043 8.476 8.380 0.090 0.000 1.213 74 E N 1.054 121.274 120.200 0.034 0.000 2.302 74 E HA 0.270 4.627 4.350 0.011 0.000 0.255 74 E C 0.571 177.168 176.600 -0.005 0.000 1.099 74 E CA -0.946 55.461 56.400 0.012 0.000 0.929 74 E CB 1.062 30.766 29.700 0.008 0.000 1.203 74 E HN -0.186 8.202 8.360 0.047 0.000 0.459 75 G N -0.767 108.025 108.800 -0.014 0.000 2.404 75 G HA2 -0.110 3.837 3.960 -0.021 0.000 0.214 75 G HA3 -0.110 3.838 3.960 -0.020 0.000 0.214 75 G C -1.173 173.699 174.900 -0.046 0.000 1.189 75 G CA 0.562 45.648 45.100 -0.024 0.000 0.789 75 G HN 0.146 8.431 8.290 -0.010 0.000 0.533 76 G N -2.023 106.747 108.800 -0.049 0.000 2.495 76 G HA2 0.530 4.429 3.960 -0.102 0.000 0.318 76 G HA3 0.530 4.455 3.960 -0.058 0.000 0.318 76 G C -2.518 172.330 174.900 -0.086 0.000 1.257 76 G CA -2.123 42.932 45.100 -0.075 0.000 0.962 76 G HN -0.556 7.713 8.290 -0.034 0.000 0.483 77 P HA 0.354 4.684 4.420 -0.149 0.000 0.284 77 P C -1.595 175.487 177.300 -0.363 0.000 1.258 77 P CA -1.033 61.934 63.100 -0.221 0.000 0.824 77 P CB 1.855 33.411 31.700 -0.241 0.000 1.038 78 S N 0.266 115.790 115.700 -0.293 0.000 2.565 78 S HA 0.100 4.401 4.470 -0.281 0.000 0.290 78 S C -0.552 173.858 174.600 -0.316 0.000 1.150 78 S CA -0.694 57.346 58.200 -0.268 0.000 1.058 78 S CB 1.321 64.457 63.200 -0.107 0.000 1.032 78 S HN -0.115 8.076 8.310 -0.198 0.000 0.510 79 Y N 2.558 122.864 120.300 0.010 0.000 2.361 79 Y HA 0.033 4.636 4.550 0.087 0.000 0.332 79 Y C -0.919 174.924 175.900 -0.095 0.000 1.101 79 Y CA -0.896 57.222 58.100 0.029 0.000 1.137 79 Y CB 1.977 40.508 38.460 0.119 0.000 1.207 79 Y HN 0.557 8.826 8.280 -0.019 0.000 0.463 80 K N 2.164 122.567 120.400 0.006 0.000 2.358 80 K HA 0.551 4.971 4.320 -0.207 -0.224 0.260 80 K C -1.642 174.579 176.600 -0.631 0.000 0.956 80 K CA -1.797 54.322 56.287 -0.280 0.000 0.834 80 K CB 1.366 33.703 32.500 -0.272 0.000 1.102 80 K HN 0.256 8.603 8.250 0.162 0.000 0.431 81 L N 4.666 125.516 121.223 -0.622 0.000 2.261 81 L HA 0.473 4.184 4.340 -1.048 0.000 0.289 81 L C -2.534 173.992 176.870 -0.573 0.000 1.059 81 L CA -3.615 50.780 54.840 -0.741 0.000 0.816 81 L CB 2.598 44.337 42.059 -0.532 0.000 1.191 81 L HN 0.667 8.556 8.230 -0.390 0.107 0.431 82 P HA 0.199 4.338 4.420 -0.659 -0.115 0.274 82 P C -1.873 175.005 177.300 -0.703 0.000 1.470 82 P CA -0.821 61.749 63.100 -0.884 0.000 1.001 82 P CB -0.862 30.036 31.700 -1.338 0.000 1.332 83 Y N 5.826 125.902 120.300 -0.373 0.000 2.361 83 Y HA 0.095 4.627 4.550 -0.030 0.000 0.332 83 Y C -2.393 173.669 175.900 0.271 0.000 1.101 83 Y CA -1.492 56.595 58.100 -0.021 0.000 1.137 83 Y CB 3.665 42.194 38.460 0.115 0.000 1.207 83 Y HN 0.928 8.981 8.280 -0.197 0.108 0.463 84 N N 5.193 123.669 118.700 -0.374 0.000 2.417 84 N HA 0.141 4.976 4.740 -0.035 -0.117 0.300 84 N C 0.626 175.758 175.510 -0.631 0.000 1.102 84 N CA -1.605 51.297 53.050 -0.247 0.000 0.886 84 N CB 3.558 42.050 38.487 0.008 0.000 1.203 84 N HN 0.152 8.230 8.380 -0.504 0.000 0.496 85 T N 3.487 117.896 114.554 -0.242 0.000 2.803 85 T HA -0.275 4.092 4.350 0.029 0.000 0.269 85 T C 0.608 175.260 174.700 -0.080 0.000 1.052 85 T CA 2.436 64.489 62.100 -0.078 0.000 1.136 85 T CB -0.081 68.798 68.868 0.018 0.000 0.864 85 T HN 1.053 9.679 8.240 -0.159 -0.481 0.467 86 S N 0.399 116.044 115.700 -0.092 0.000 2.489 86 S HA 0.139 4.617 4.470 0.014 0.000 0.237 86 S C -1.593 173.005 174.600 -0.003 0.000 1.220 86 S CA -0.291 57.896 58.200 -0.022 0.000 1.231 86 S CB -0.149 63.045 63.200 -0.010 0.000 0.900 86 S HN -0.297 8.294 8.310 -0.117 -0.352 0.492 87 D N 0.598 120.986 120.400 -0.020 0.000 2.601 87 D HA 0.160 4.868 4.640 0.114 0.000 0.230 87 D C -2.295 174.171 176.300 0.276 0.000 1.106 87 D CA -0.562 53.499 54.000 0.102 0.000 0.873 87 D CB 4.216 45.060 40.800 0.074 0.000 1.515 87 D HN -0.802 7.439 8.370 -0.103 0.067 0.468 88 D N 2.480 123.044 120.400 0.273 0.000 2.264 88 D HA 0.325 5.119 4.640 0.257 0.000 0.250 88 D C -0.293 176.171 176.300 0.272 0.000 1.113 88 D CA -2.862 51.307 54.000 0.281 0.000 0.871 88 D CB 1.715 42.684 40.800 0.282 0.000 1.167 88 D HN 0.255 8.765 8.370 0.234 0.000 0.447 89 P HA -0.213 4.075 4.420 -0.219 0.000 0.217 89 P C 0.955 178.172 177.300 -0.138 0.000 1.151 89 P CA 2.348 65.322 63.100 -0.210 0.000 0.849 89 P CB 0.169 31.512 31.700 -0.594 0.000 0.787 90 W N -4.662 116.685 121.300 0.078 0.000 2.476 90 W HA -0.076 4.632 4.660 0.079 0.000 0.281 90 W C 2.028 178.629 176.519 0.138 0.000 1.230 90 W CA 3.282 60.675 57.345 0.081 0.000 1.287 90 W CB -0.362 29.118 29.460 0.034 0.000 1.108 90 W HN -0.286 8.256 8.180 0.237 -0.220 0.567 91 L N -0.595 120.848 121.223 0.367 0.000 2.005 91 L HA -0.455 4.082 4.340 0.328 0.000 0.207 91 L C 1.693 178.744 176.870 0.301 0.000 1.072 91 L CA 3.599 58.628 54.840 0.314 0.000 0.744 91 L CB -0.226 41.990 42.059 0.262 0.000 0.895 91 L HN -0.696 7.848 8.230 0.369 -0.092 0.433 92 T N 0.437 115.159 114.554 0.280 0.000 2.746 92 T HA -0.425 4.065 4.350 0.233 0.000 0.267 92 T C 1.497 176.336 174.700 0.232 0.000 1.039 92 T CA 5.027 67.281 62.100 0.257 0.000 1.142 92 T CB -0.695 68.384 68.868 0.352 0.000 0.866 92 T HN 0.212 8.649 8.240 0.290 -0.023 0.444 93 A N 1.474 124.426 122.820 0.220 0.000 1.877 93 A HA -0.248 4.204 4.320 0.221 0.000 0.216 93 A C 1.711 179.489 177.584 0.324 0.000 1.186 93 A CA 2.846 55.028 52.037 0.241 0.000 0.620 93 A CB -0.942 18.168 19.000 0.183 0.000 0.822 93 A HN -0.479 7.788 8.150 0.195 0.000 0.443 94 Y N -0.572 119.836 120.300 0.180 0.000 2.200 94 Y HA -0.405 4.221 4.550 0.126 0.000 0.290 94 Y C 1.805 177.772 175.900 0.112 0.000 1.137 94 Y CA 3.038 61.223 58.100 0.141 0.000 1.163 94 Y CB -0.005 38.539 38.460 0.140 0.000 0.988 94 Y HN -0.111 8.428 8.280 0.432 0.000 0.518 95 N N -0.148 118.652 118.700 0.166 0.000 2.104 95 N HA -0.416 4.318 4.740 -0.009 0.000 0.190 95 N C 2.161 177.695 175.510 0.041 0.000 1.024 95 N CA 3.031 56.124 53.050 0.072 0.000 0.853 95 N CB -0.273 38.301 38.487 0.145 0.000 1.008 95 N HN 0.213 8.651 8.380 0.278 0.109 0.424 96 F N 0.866 120.789 119.950 -0.045 0.000 2.206 96 F HA -0.237 4.239 4.527 -0.085 0.000 0.298 96 F C 1.339 177.062 175.800 -0.128 0.000 1.090 96 F CA 2.811 60.758 58.000 -0.089 0.000 1.323 96 F CB 0.069 39.009 39.000 -0.100 0.000 1.028 96 F HN -0.020 8.442 8.300 0.271 0.000 0.492 97 L N -0.194 120.888 121.223 -0.234 0.000 2.012 97 L HA -0.501 3.544 4.340 -0.492 0.000 0.210 97 L C 1.733 178.378 176.870 -0.376 0.000 1.073 97 L CA 4.439 59.081 54.840 -0.330 0.000 0.748 97 L CB -0.222 41.794 42.059 -0.072 0.000 0.891 97 L HN 0.229 8.398 8.230 0.034 0.081 0.431 98 Q N -3.702 115.878 119.800 -0.367 0.000 2.331 98 Q HA -0.195 3.979 4.340 -0.277 0.000 0.203 98 Q C 1.651 177.507 176.000 -0.239 0.000 0.944 98 Q CA 2.381 57.995 55.803 -0.315 0.000 0.892 98 Q CB -0.213 28.301 28.738 -0.373 0.000 0.983 98 Q HN 0.059 8.101 8.270 -0.379 0.000 0.482 99 K N 0.940 121.192 120.400 -0.246 0.000 2.007 99 K HA -0.148 4.107 4.320 -0.108 0.000 0.206 99 K C 1.399 177.869 176.600 -0.217 0.000 1.047 99 K CA 2.046 58.232 56.287 -0.170 0.000 0.937 99 K CB 0.334 32.785 32.500 -0.081 0.000 0.718 99 K HN -0.398 7.545 8.250 -0.276 0.142 0.438 100 N N -3.861 114.585 118.700 -0.423 0.000 2.280 100 N HA 0.048 4.661 4.740 -0.212 0.000 0.192 100 N C -1.657 173.636 175.510 -0.363 0.000 1.109 100 N CA 0.584 53.390 53.050 -0.406 0.000 0.855 100 N CB 0.911 39.001 38.487 -0.662 0.000 0.974 100 N HN -0.325 7.675 8.380 -0.634 0.000 0.482 101 D N -2.222 117.981 120.400 -0.328 0.000 3.437 101 D HA -0.364 4.208 4.640 -0.199 -0.052 0.243 101 D C -1.794 174.371 176.300 -0.225 0.000 1.104 101 D CA 1.320 55.187 54.000 -0.222 0.000 1.009 101 D CB -1.532 39.189 40.800 -0.132 0.000 0.937 101 D HN -0.563 7.425 8.370 -0.350 0.173 0.417 102 L N 0.733 121.814 121.223 -0.235 0.000 2.286 102 L HA 0.269 4.563 4.340 -0.075 0.000 0.265 102 L C -1.153 175.749 176.870 0.052 0.000 1.012 102 L CA -1.990 52.782 54.840 -0.113 0.000 0.818 102 L CB 1.716 43.625 42.059 -0.250 0.000 1.337 102 L HN 0.266 8.235 8.230 -0.262 0.105 0.438 103 N N 0.932 119.758 118.700 0.209 0.000 2.529 103 N HA 0.190 4.981 4.740 0.085 0.000 0.278 103 N C -0.175 175.431 175.510 0.160 0.000 1.146 103 N CA -1.747 51.386 53.050 0.139 0.000 0.980 103 N CB 1.293 39.828 38.487 0.080 0.000 1.124 103 N HN -0.030 8.586 8.380 0.394 0.000 0.458 104 P HA -0.211 4.328 4.420 0.198 0.000 0.218 104 P C 0.862 178.235 177.300 0.121 0.000 1.146 104 P CA 2.376 65.562 63.100 0.144 0.000 0.820 104 P CB 0.066 31.831 31.700 0.108 0.000 0.778 105 M N -1.291 118.339 119.600 0.050 0.000 2.279 105 M HA -0.260 4.225 4.480 0.009 0.000 0.264 105 M C 1.412 177.710 176.300 -0.005 0.000 1.062 105 M CA 2.432 57.720 55.300 -0.020 0.000 1.099 105 M CB -0.249 32.276 32.600 -0.125 0.000 1.394 105 M HN 0.040 8.673 8.290 0.030 -0.324 0.426 106 F N -1.904 118.076 119.950 0.050 0.000 2.407 106 F HA -0.173 4.381 4.527 0.045 0.000 0.299 106 F C 1.211 177.064 175.800 0.087 0.000 1.097 106 F CA 1.969 60.003 58.000 0.057 0.000 1.422 106 F CB -0.464 38.564 39.000 0.047 0.000 1.067 106 F HN 0.294 8.550 8.300 0.188 0.157 0.539 107 L N 0.569 121.967 121.223 0.291 0.000 1.971 107 L HA -0.465 4.042 4.340 0.278 0.000 0.215 107 L C 1.032 178.020 176.870 0.197 0.000 1.072 107 L CA 4.718 59.713 54.840 0.259 0.000 0.758 107 L CB -0.398 41.819 42.059 0.264 0.000 0.889 107 L HN -0.430 7.781 8.230 0.259 0.174 0.433 108 D N -3.684 116.816 120.400 0.167 0.000 2.144 108 D HA -0.371 4.354 4.640 0.141 0.000 0.199 108 D C 2.079 178.422 176.300 0.071 0.000 0.984 108 D CA 3.396 57.470 54.000 0.123 0.000 0.834 108 D CB -0.363 40.501 40.800 0.107 0.000 0.955 108 D HN -0.028 8.438 8.370 0.160 0.000 0.465 109 Q N -0.609 119.250 119.800 0.099 0.000 2.030 109 Q HA -0.286 4.082 4.340 0.047 0.000 0.204 109 Q C 2.573 178.611 176.000 0.064 0.000 0.986 109 Q CA 3.204 59.061 55.803 0.091 0.000 0.843 109 Q CB 0.268 29.105 28.738 0.166 0.000 0.904 109 Q HN -0.655 7.689 8.270 0.125 0.000 0.420 110 V N -5.088 114.882 119.914 0.095 0.000 2.591 110 V HA -0.226 3.876 4.120 -0.030 0.000 0.249 110 V C 1.627 177.677 176.094 -0.072 0.000 1.053 110 V CA 2.803 65.109 62.300 0.010 0.000 1.068 110 V CB -0.171 31.672 31.823 0.034 0.000 0.689 110 V HN -0.099 8.195 8.190 0.173 0.000 0.462 111 A N 0.302 123.073 122.820 -0.083 0.000 1.930 111 A HA -0.224 3.923 4.320 -0.288 0.000 0.217 111 A C 1.795 179.185 177.584 -0.324 0.000 1.175 111 A CA 2.837 54.718 52.037 -0.259 0.000 0.627 111 A CB -0.452 18.341 19.000 -0.346 0.000 0.815 111 A HN 0.288 8.436 8.150 -0.002 0.000 0.443 112 K N -1.276 119.013 120.400 -0.186 0.000 2.063 112 K HA -0.305 3.889 4.320 -0.211 0.000 0.208 112 K C 1.969 178.462 176.600 -0.178 0.000 1.048 112 K CA 3.151 59.341 56.287 -0.162 0.000 0.928 112 K CB -0.573 31.891 32.500 -0.061 0.000 0.713 112 K HN -0.068 8.119 8.250 -0.104 0.000 0.442 113 F N 0.033 119.777 119.950 -0.344 0.000 2.171 113 F HA -0.264 4.045 4.527 -0.364 0.000 0.300 113 F C 2.023 177.453 175.800 -0.618 0.000 1.090 113 F CA 3.077 60.803 58.000 -0.457 0.000 1.293 113 F CB 0.045 38.732 39.000 -0.522 0.000 1.013 113 F HN -0.848 7.436 8.300 -0.027 0.000 0.486 114 I N -0.724 119.476 120.570 -0.616 0.000 2.286 114 I HA -0.563 3.034 4.170 -0.955 0.000 0.245 114 I C 1.660 177.418 176.117 -0.597 0.000 1.104 114 I CA 4.139 64.985 61.300 -0.756 0.000 1.397 114 I CB -0.073 37.493 38.000 -0.724 0.000 1.072 114 I HN -0.858 6.999 8.210 -0.427 0.097 0.417 115 I N 0.992 121.261 120.570 -0.503 0.000 2.179 115 I HA -0.633 3.298 4.170 -0.397 0.000 0.242 115 I C 1.777 177.700 176.117 -0.324 0.000 1.088 115 I CA 4.807 65.860 61.300 -0.411 0.000 1.357 115 I CB -0.224 37.527 38.000 -0.416 0.000 1.051 115 I HN 0.440 8.244 8.210 -0.492 0.110 0.409 116 D N -1.531 118.670 120.400 -0.331 0.000 2.218 116 D HA -0.317 4.200 4.640 -0.206 0.000 0.204 116 D C 2.301 178.397 176.300 -0.339 0.000 0.976 116 D CA 3.765 57.596 54.000 -0.282 0.000 0.853 116 D CB -0.090 40.562 40.800 -0.246 0.000 0.939 116 D HN 0.303 8.352 8.370 -0.347 0.112 0.481 117 N N -1.060 117.345 118.700 -0.492 0.000 2.058 117 N HA -0.204 4.257 4.740 -0.464 0.000 0.191 117 N C 2.036 177.372 175.510 -0.290 0.000 1.037 117 N CA 3.032 55.795 53.050 -0.478 0.000 0.848 117 N CB 0.113 38.217 38.487 -0.637 0.000 1.021 117 N HN -0.502 7.409 8.380 -0.589 0.116 0.422 118 T N 0.880 115.284 114.554 -0.251 0.000 2.951 118 T HA -0.215 4.070 4.350 -0.108 0.000 0.268 118 T C 0.858 175.490 174.700 -0.113 0.000 1.073 118 T CA 3.388 65.403 62.100 -0.140 0.000 1.134 118 T CB -0.240 68.570 68.868 -0.097 0.000 0.884 118 T HN -0.501 7.552 8.240 -0.312 0.000 0.479 119 K N -0.248 120.068 120.400 -0.141 0.000 2.155 119 K HA -0.194 4.083 4.320 -0.073 0.000 0.203 119 K C 1.062 177.608 176.600 -0.091 0.000 1.052 119 K CA 1.322 57.548 56.287 -0.102 0.000 0.948 119 K CB 0.641 33.075 32.500 -0.110 0.000 0.728 119 K HN 0.054 7.981 8.250 -0.190 0.209 0.448 120 G N -2.160 106.569 108.800 -0.119 0.000 2.225 120 G HA2 -0.430 3.459 3.960 -0.117 0.000 0.264 120 G HA3 -0.430 3.485 3.960 -0.074 0.000 0.264 120 G C -0.046 174.805 174.900 -0.082 0.000 1.060 120 G CA 0.543 45.584 45.100 -0.098 0.000 0.833 120 G HN 0.068 8.051 8.290 -0.159 0.212 0.498 121 Q N 0.765 120.508 119.800 -0.093 0.000 2.046 121 Q HA -0.263 4.045 4.340 -0.054 0.000 0.200 121 Q C 0.544 176.508 176.000 -0.060 0.000 0.975 121 Q CA 2.707 58.469 55.803 -0.069 0.000 0.836 121 Q CB 0.368 29.065 28.738 -0.069 0.000 0.896 121 Q HN -0.527 7.671 8.270 -0.120 0.000 0.428 122 M N -3.416 116.138 119.600 -0.076 0.000 2.719 122 M HA 0.152 4.608 4.480 -0.039 0.000 0.247 122 M C -0.377 175.889 176.300 -0.057 0.000 1.287 122 M CA 0.488 55.755 55.300 -0.057 0.000 1.004 122 M CB -0.376 32.193 32.600 -0.052 0.000 1.514 122 M HN -0.133 8.094 8.290 -0.106 0.000 0.462 123 L N -0.474 120.715 121.223 -0.057 0.000 2.718 123 L HA 0.452 4.770 4.340 -0.037 0.000 0.247 123 L C -0.289 176.561 176.870 -0.033 0.000 1.028 123 L CA 0.194 55.006 54.840 -0.047 0.000 1.031 123 L CB 2.666 44.686 42.059 -0.065 0.000 1.910 123 L HN -0.557 7.449 8.230 -0.057 0.189 0.526 124 G N -1.020 107.758 108.800 -0.036 0.000 2.441 124 G HA2 -0.202 3.744 3.960 -0.024 0.000 0.139 124 G HA3 -0.202 3.746 3.960 -0.020 0.000 0.139 124 G C -0.775 174.110 174.900 -0.025 0.000 1.067 124 G CA -0.343 44.742 45.100 -0.025 0.000 0.766 124 G HN -0.029 8.110 8.290 -0.045 0.124 0.484 125 L N -2.794 118.410 121.223 -0.032 0.000 7.692 125 L HA -0.413 4.106 4.340 -0.036 -0.201 0.063 125 L C 0.947 177.802 176.870 -0.025 0.000 1.303 125 L CA 0.850 55.673 54.840 -0.029 0.000 1.475 125 L CB -1.138 40.910 42.059 -0.020 0.000 2.877 125 L HN 0.140 8.230 8.230 -0.040 0.116 1.176 126 G N -3.847 104.943 108.800 -0.017 0.000 2.151 126 G HA2 -0.283 3.673 3.960 -0.005 0.000 0.156 126 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.156 126 G C -0.335 174.561 174.900 -0.007 0.000 1.017 126 G CA -0.112 44.982 45.100 -0.010 0.000 0.686 126 G HN 0.544 8.825 8.290 -0.014 0.000 0.503 127 N N -0.175 118.520 118.700 -0.008 0.000 2.182 127 N HA 0.053 4.791 4.740 -0.002 0.000 0.186 127 N C -0.211 175.302 175.510 0.006 0.000 1.036 127 N CA 0.257 53.305 53.050 -0.003 0.000 0.850 127 N CB -1.382 37.101 38.487 -0.006 0.000 1.010 127 N HN 0.067 8.440 8.380 -0.011 0.000 0.432 128 P HA 0.000 4.427 4.420 0.011 0.000 0.216 128 P CA 0.000 63.105 63.100 0.009 0.000 0.800 128 P CB 0.000 31.704 31.700 0.006 0.000 0.726