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 2k8a_1_A 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 4.308 4.320 -0.021 0.000 0.244 49 A C 0.000 177.568 177.584 -0.026 0.000 1.274 49 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 49 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 50 N N 0.115 118.799 118.700 -0.027 0.000 2.681 50 N HA -0.270 4.455 4.740 -0.025 0.000 0.259 50 N C 0.430 175.929 175.510 -0.019 0.000 1.066 50 N CA 0.192 53.225 53.050 -0.027 0.000 0.717 50 N CB -0.515 37.949 38.487 -0.040 0.000 0.885 50 N HN 0.198 8.562 8.380 -0.026 0.000 0.547 51 Q N -3.209 116.584 119.800 -0.012 0.000 2.170 51 Q HA -0.259 4.076 4.340 -0.009 0.000 0.203 51 Q C 0.725 176.721 176.000 -0.006 0.000 0.976 51 Q CA 1.334 57.133 55.803 -0.008 0.000 0.858 51 Q CB 0.108 28.843 28.738 -0.004 0.000 0.907 51 Q HN 0.135 8.399 8.270 -0.011 0.000 0.433 52 Q N -1.346 118.452 119.800 -0.004 0.000 2.304 52 Q HA 0.168 4.506 4.340 -0.004 0.000 0.270 52 Q C -1.326 174.668 176.000 -0.009 0.000 1.035 52 Q CA -0.251 55.551 55.803 -0.002 0.000 0.781 52 Q CB 1.426 30.170 28.738 0.009 0.000 1.261 52 Q HN -0.397 7.850 8.270 -0.005 0.020 0.444 53 T N 5.382 119.927 114.554 -0.016 0.000 3.444 53 T HA 0.287 4.617 4.350 -0.035 0.000 0.265 53 T C 0.117 174.800 174.700 -0.028 0.000 1.537 53 T CA -0.403 61.681 62.100 -0.028 0.000 1.530 53 T CB 0.182 69.031 68.868 -0.033 0.000 0.958 53 T HN 0.217 8.450 8.240 -0.012 0.000 0.684 54 S N 2.540 118.227 115.700 -0.022 0.000 2.370 54 S HA -0.012 4.449 4.470 -0.015 0.000 0.214 54 S C 0.608 175.183 174.600 -0.042 0.000 1.033 54 S CA 0.660 58.849 58.200 -0.017 0.000 0.941 54 S CB 0.632 63.835 63.200 0.006 0.000 0.886 54 S HN -0.309 7.992 8.310 -0.015 0.000 0.521 55 G N 3.078 111.835 108.800 -0.071 0.000 2.655 55 G HA2 0.146 4.038 3.960 -0.113 0.000 0.334 55 G HA3 0.146 3.998 3.960 -0.180 0.000 0.334 55 G C -1.942 172.783 174.900 -0.290 0.000 1.099 55 G CA -0.576 44.426 45.100 -0.163 0.000 1.075 55 G HN 0.073 8.335 8.290 -0.046 0.000 0.463 56 K N 3.703 123.991 120.400 -0.186 0.000 2.259 56 K HA 0.528 4.987 4.320 -0.222 -0.273 0.249 56 K C -1.136 175.400 176.600 -0.106 0.000 0.942 56 K CA -1.879 54.313 56.287 -0.158 0.000 0.816 56 K CB 3.597 36.045 32.500 -0.086 0.000 1.155 56 K HN -0.373 7.803 8.250 -0.124 0.000 0.428 57 V N 2.068 121.954 119.914 -0.047 0.000 2.513 57 V HA 0.161 4.278 4.120 -0.005 0.000 0.299 57 V C -1.507 174.656 176.094 0.115 0.000 1.035 57 V CA -1.519 60.794 62.300 0.021 0.000 0.889 57 V CB 1.871 33.716 31.823 0.037 0.000 0.988 57 V HN 1.125 9.180 8.190 -0.024 0.121 0.440 58 L N 7.352 128.632 121.223 0.095 0.000 2.275 58 L HA 0.736 5.382 4.340 0.155 -0.214 0.288 58 L C -1.682 175.298 176.870 0.184 0.000 1.046 58 L CA -0.759 54.152 54.840 0.120 0.000 0.805 58 L CB 1.828 43.910 42.059 0.039 0.000 1.193 58 L HN 0.416 8.678 8.230 0.053 0.000 0.426 59 Y N 4.049 124.381 120.300 0.054 0.000 2.329 59 Y HA 0.397 4.950 4.550 0.005 0.000 0.328 59 Y C -0.882 175.051 175.900 0.056 0.000 0.992 59 Y CA -2.355 55.769 58.100 0.040 0.000 1.151 59 Y CB 1.831 40.314 38.460 0.038 0.000 1.150 59 Y HN 1.184 9.515 8.280 0.281 0.117 0.450 60 E N 5.140 125.252 120.200 -0.147 0.000 3.065 60 E HA -0.500 3.793 4.350 -0.095 0.000 0.277 60 E C -0.116 176.346 176.600 -0.231 0.000 1.008 60 E CA 0.488 56.772 56.400 -0.195 0.000 0.864 60 E CB -1.405 28.168 29.700 -0.212 0.000 1.439 60 E HN 0.961 9.311 8.360 -0.017 0.000 0.445 61 G N -5.649 103.031 108.800 -0.199 0.000 2.231 61 G HA2 -0.365 3.539 3.960 -0.093 0.000 0.206 61 G HA3 -0.365 3.515 3.960 -0.133 0.000 0.206 61 G C -1.139 173.670 174.900 -0.152 0.000 0.996 61 G CA -0.451 44.563 45.100 -0.144 0.000 0.645 61 G HN -0.217 7.905 8.290 -0.166 0.069 0.498 62 K N 1.702 121.946 120.400 -0.260 0.000 2.118 62 K HA 0.306 4.576 4.320 -0.083 0.000 0.254 62 K C -1.698 174.957 176.600 0.092 0.000 0.961 62 K CA -1.363 54.851 56.287 -0.121 0.000 0.876 62 K CB 2.252 34.671 32.500 -0.135 0.000 1.077 62 K HN -0.030 7.761 8.250 -0.481 0.171 0.440 63 E N 1.625 121.865 120.200 0.067 0.000 2.183 63 E HA 0.840 5.550 4.350 0.189 -0.247 0.271 63 E C -0.710 175.891 176.600 0.002 0.000 0.919 63 E CA -1.154 55.298 56.400 0.086 0.000 0.781 63 E CB 2.589 32.282 29.700 -0.011 0.000 1.140 63 E HN 0.296 8.640 8.360 -0.025 0.000 0.402 64 F N 3.613 123.609 119.950 0.077 0.000 2.654 64 F HA 0.347 4.886 4.527 0.020 0.000 0.334 64 F C -0.645 175.122 175.800 -0.055 0.000 1.078 64 F CA -0.829 57.182 58.000 0.018 0.000 0.986 64 F CB 3.796 42.794 39.000 -0.004 0.000 1.362 64 F HN 0.844 9.202 8.300 0.288 0.114 0.498 65 D N 0.453 120.974 120.400 0.201 0.000 2.106 65 D HA -0.240 4.358 4.640 -0.070 0.000 0.194 65 D C -0.351 175.877 176.300 -0.120 0.000 0.988 65 D CA 4.143 58.161 54.000 0.031 0.000 0.845 65 D CB 0.368 41.227 40.800 0.098 0.000 0.990 65 D HN 0.145 8.730 8.370 0.358 0.000 0.448 66 Y N -3.121 117.256 120.300 0.129 0.000 2.445 66 Y HA 0.125 4.759 4.550 0.139 0.000 0.332 66 Y C -1.125 174.867 175.900 0.153 0.000 1.037 66 Y CA -0.887 57.309 58.100 0.160 0.000 1.296 66 Y CB 1.673 40.261 38.460 0.213 0.000 1.099 66 Y HN 0.287 8.735 8.280 0.280 0.000 0.496 67 V N 2.772 122.790 119.914 0.172 0.000 2.509 67 V HA 0.508 4.872 4.120 0.005 -0.240 0.284 67 V C -1.603 174.554 176.094 0.106 0.000 1.047 67 V CA -2.247 60.078 62.300 0.041 0.000 0.952 67 V CB 1.295 33.057 31.823 -0.101 0.000 0.988 67 V HN -0.166 8.099 8.190 0.124 0.000 0.469 68 F N 7.735 127.601 119.950 -0.141 0.000 2.379 68 F HA 0.226 4.683 4.527 -0.117 0.000 0.332 68 F C -1.220 174.432 175.800 -0.246 0.000 1.096 68 F CA -1.267 56.612 58.000 -0.201 0.000 1.105 68 F CB 2.468 41.276 39.000 -0.320 0.000 1.189 68 F HN 0.282 8.521 8.300 0.047 0.089 0.515 69 S N 5.377 120.435 115.700 -1.071 0.000 2.422 69 S HA 0.395 4.655 4.470 -0.592 -0.146 0.308 69 S C -0.964 172.864 174.600 -1.287 0.000 1.097 69 S CA -1.066 56.611 58.200 -0.873 0.000 1.099 69 S CB 0.743 63.664 63.200 -0.464 0.000 0.976 69 S HN 0.152 7.804 8.310 -1.096 0.000 0.471 70 I N 7.193 127.306 120.570 -0.762 0.000 2.330 70 I HA 0.159 3.945 4.170 -0.639 0.000 0.289 70 I C -1.775 174.247 176.117 -0.160 0.000 1.001 70 I CA -0.641 60.388 61.300 -0.452 0.000 1.193 70 I CB 1.129 39.064 38.000 -0.109 0.000 1.345 70 I HN 1.232 9.024 8.210 -0.505 0.115 0.461 71 D N 6.161 126.487 120.400 -0.124 0.000 2.256 71 D HA 0.223 4.822 4.640 -0.068 0.000 0.246 71 D C -1.522 174.802 176.300 0.041 0.000 1.042 71 D CA -0.701 53.270 54.000 -0.049 0.000 0.841 71 D CB 2.000 42.758 40.800 -0.070 0.000 1.223 71 D HN 0.242 8.517 8.370 -0.157 0.000 0.470 72 V N 0.685 120.642 119.914 0.071 0.000 3.062 72 V HA -0.051 4.123 4.120 0.090 0.000 0.230 72 V C -1.496 174.653 176.094 0.091 0.000 1.664 72 V CA 0.413 62.777 62.300 0.107 0.000 1.076 72 V CB 0.923 32.840 31.823 0.157 0.000 1.030 72 V HN 0.346 8.559 8.190 0.038 0.000 0.437 73 N N 1.378 120.127 118.700 0.082 0.000 2.438 73 N HA 0.037 4.811 4.740 0.056 0.000 0.282 73 N C -0.894 174.609 175.510 -0.012 0.000 1.037 73 N CA -0.481 52.595 53.050 0.042 0.000 0.942 73 N CB 0.451 38.967 38.487 0.048 0.000 1.136 73 N HN -0.433 8.006 8.380 0.098 0.000 0.481 74 E N 3.004 123.201 120.200 -0.004 0.000 2.146 74 E HA 0.043 4.373 4.350 -0.033 0.000 0.282 74 E C 0.087 176.671 176.600 -0.026 0.000 0.989 74 E CA -0.082 56.307 56.400 -0.019 0.000 0.799 74 E CB 0.504 30.200 29.700 -0.006 0.000 1.088 74 E HN 0.186 8.553 8.360 0.012 0.000 0.397 75 G N 4.499 113.273 108.800 -0.042 0.000 2.940 75 G HA2 -0.173 3.760 3.960 -0.044 0.000 0.273 75 G HA3 -0.173 3.770 3.960 -0.029 0.000 0.273 75 G C -1.160 173.708 174.900 -0.053 0.000 1.030 75 G CA 0.012 45.087 45.100 -0.041 0.000 1.066 75 G HN 0.361 8.620 8.290 -0.051 0.000 0.466 76 G N 1.567 110.321 108.800 -0.077 0.000 2.352 76 G HA2 -0.092 3.826 3.960 -0.071 0.000 0.283 76 G HA3 -0.092 3.812 3.960 -0.094 0.000 0.283 76 G C -2.826 171.985 174.900 -0.148 0.000 1.308 76 G CA -0.449 44.594 45.100 -0.095 0.000 0.892 76 G HN -0.187 8.056 8.290 -0.079 0.000 0.504 77 P HA 0.224 4.545 4.420 -0.165 0.000 0.276 77 P C -1.318 175.716 177.300 -0.443 0.000 1.230 77 P CA -0.350 62.610 63.100 -0.233 0.000 0.776 77 P CB 0.798 32.396 31.700 -0.170 0.000 0.888 78 S N 1.147 116.645 115.700 -0.338 0.000 2.584 78 S HA -0.074 4.092 4.470 -0.508 0.000 0.273 78 S C -0.502 173.881 174.600 -0.361 0.000 1.311 78 S CA -0.402 57.565 58.200 -0.389 0.000 1.034 78 S CB 1.344 64.411 63.200 -0.221 0.000 0.939 78 S HN -0.117 8.063 8.310 -0.216 0.000 0.513 79 Y N 1.902 122.160 120.300 -0.070 0.000 2.335 79 Y HA 0.017 4.678 4.550 0.185 0.000 0.339 79 Y C -1.185 174.533 175.900 -0.303 0.000 0.987 79 Y CA -0.975 57.127 58.100 0.004 0.000 1.140 79 Y CB 0.951 39.480 38.460 0.115 0.000 1.173 79 Y HN -0.028 8.083 8.280 -0.281 0.000 0.486 80 K N 3.050 123.275 120.400 -0.291 0.000 2.292 80 K HA 0.845 5.185 4.320 -0.450 -0.290 0.257 80 K C -1.644 174.357 176.600 -0.999 0.000 0.940 80 K CA -2.457 53.544 56.287 -0.476 0.000 0.811 80 K CB 2.197 34.602 32.500 -0.158 0.000 1.120 80 K HN 0.285 8.492 8.250 -0.072 0.000 0.428 81 L N 4.599 125.374 121.223 -0.747 0.000 2.371 81 L HA 0.584 4.280 4.340 -1.073 0.000 0.262 81 L C -2.679 173.949 176.870 -0.403 0.000 1.054 81 L CA -3.878 50.547 54.840 -0.692 0.000 0.924 81 L CB 1.733 43.596 42.059 -0.326 0.000 1.295 81 L HN 0.751 8.641 8.230 -0.463 0.062 0.441 82 P HA -0.016 4.145 4.420 -0.432 0.000 0.269 82 P C -2.024 174.969 177.300 -0.511 0.000 1.252 82 P CA -0.267 62.387 63.100 -0.744 0.000 0.780 82 P CB -0.826 29.870 31.700 -1.673 0.000 0.829 83 Y N 7.262 127.403 120.300 -0.265 0.000 2.341 83 Y HA 0.160 4.608 4.550 -0.171 0.000 0.338 83 Y C -2.697 173.251 175.900 0.080 0.000 0.965 83 Y CA -2.103 55.938 58.100 -0.099 0.000 1.108 83 Y CB 3.562 42.010 38.460 -0.019 0.000 1.180 83 Y HN 0.113 8.299 8.280 0.061 0.130 0.458 84 N N 8.399 126.863 118.700 -0.392 0.000 2.455 84 N HA 0.402 5.179 4.740 -0.193 -0.154 0.280 84 N C 0.522 175.440 175.510 -0.987 0.000 1.055 84 N CA -0.485 52.329 53.050 -0.393 0.000 0.961 84 N CB 1.908 40.348 38.487 -0.078 0.000 1.121 84 N HN 0.534 8.780 8.380 -0.223 0.000 0.476 85 T N 0.834 114.985 114.554 -0.671 0.000 3.025 85 T HA -0.236 3.470 4.350 -1.074 0.000 0.270 85 T C 0.468 175.012 174.700 -0.261 0.000 1.126 85 T CA 2.668 64.427 62.100 -0.568 0.000 1.105 85 T CB -0.791 67.995 68.868 -0.137 0.000 0.884 85 T HN 0.527 8.572 8.240 -0.325 0.000 0.522 86 S N -2.183 113.386 115.700 -0.218 0.000 2.572 86 S HA 0.098 4.540 4.470 -0.048 0.000 0.228 86 S C -0.794 173.767 174.600 -0.066 0.000 0.963 86 S CA -0.567 57.580 58.200 -0.088 0.000 0.939 86 S CB -0.100 63.066 63.200 -0.057 0.000 0.804 86 S HN -0.177 7.916 8.310 -0.256 0.063 0.480 87 D N 2.579 122.926 120.400 -0.087 0.000 2.272 87 D HA 0.175 4.795 4.640 -0.033 0.000 0.247 87 D C -1.699 174.624 176.300 0.038 0.000 0.990 87 D CA -0.792 53.201 54.000 -0.012 0.000 0.931 87 D CB 2.720 43.519 40.800 -0.001 0.000 1.195 87 D HN -0.316 7.736 8.370 -0.240 0.174 0.477 88 D N 1.371 121.667 120.400 -0.172 0.000 2.302 88 D HA 0.152 4.495 4.640 -0.495 0.000 0.248 88 D C -0.105 175.837 176.300 -0.598 0.000 1.094 88 D CA -0.911 52.754 54.000 -0.559 0.000 0.897 88 D CB 0.489 40.710 40.800 -0.965 0.000 1.200 88 D HN 0.152 8.431 8.370 -0.153 0.000 0.429 89 P HA -0.192 4.012 4.420 -0.360 0.000 0.212 89 P C 1.384 178.554 177.300 -0.217 0.000 1.178 89 P CA 3.033 65.888 63.100 -0.408 0.000 0.915 89 P CB -0.094 31.439 31.700 -0.278 0.000 0.788 90 W N -5.609 115.720 121.300 0.047 0.000 2.364 90 W HA -0.153 4.569 4.660 0.103 0.000 0.281 90 W C 1.631 178.229 176.519 0.131 0.000 1.219 90 W CA 2.140 59.538 57.345 0.088 0.000 1.220 90 W CB -1.746 27.753 29.460 0.065 0.000 1.127 90 W HN 0.125 7.962 8.180 -0.573 0.000 0.556 91 L N 0.332 121.512 121.223 -0.072 0.000 2.034 91 L HA -0.342 4.103 4.340 0.175 0.000 0.203 91 L C 2.255 179.184 176.870 0.099 0.000 1.074 91 L CA 3.042 57.915 54.840 0.055 0.000 0.748 91 L CB -0.475 41.549 42.059 -0.058 0.000 0.905 91 L HN -1.041 6.702 8.230 -0.602 0.126 0.439 92 T N 1.499 116.068 114.554 0.026 0.000 2.699 92 T HA -0.421 3.960 4.350 0.053 0.000 0.268 92 T C 1.901 176.661 174.700 0.099 0.000 1.036 92 T CA 5.091 67.228 62.100 0.061 0.000 1.147 92 T CB -0.399 68.538 68.868 0.115 0.000 0.862 92 T HN 0.272 8.511 8.240 -0.067 -0.040 0.446 93 A N 0.257 123.146 122.820 0.115 0.000 1.930 93 A HA -0.174 4.252 4.320 0.177 0.000 0.217 93 A C 1.566 179.277 177.584 0.211 0.000 1.175 93 A CA 2.926 55.065 52.037 0.170 0.000 0.627 93 A CB -0.942 18.150 19.000 0.152 0.000 0.815 93 A HN 0.448 8.636 8.150 0.076 0.008 0.443 94 Y N -0.235 120.133 120.300 0.113 0.000 2.224 94 Y HA -0.452 4.151 4.550 0.089 0.000 0.289 94 Y C 1.798 177.740 175.900 0.070 0.000 1.146 94 Y CA 4.063 62.221 58.100 0.097 0.000 1.182 94 Y CB 0.047 38.578 38.460 0.117 0.000 0.983 94 Y HN -0.583 7.823 8.280 0.345 0.081 0.524 95 N N -0.424 118.447 118.700 0.285 0.000 2.043 95 N HA -0.455 4.416 4.740 0.218 0.000 0.193 95 N C 2.136 177.728 175.510 0.137 0.000 1.037 95 N CA 3.335 56.500 53.050 0.191 0.000 0.851 95 N CB -0.611 37.951 38.487 0.126 0.000 1.027 95 N HN 0.283 8.643 8.380 0.279 0.187 0.422 96 F N 1.576 121.512 119.950 -0.024 0.000 2.171 96 F HA -0.297 4.200 4.527 -0.050 0.000 0.300 96 F C 1.497 177.260 175.800 -0.061 0.000 1.090 96 F CA 2.612 60.577 58.000 -0.059 0.000 1.293 96 F CB -0.036 38.907 39.000 -0.096 0.000 1.013 96 F HN -0.460 7.985 8.300 0.243 0.000 0.486 97 L N -0.397 120.662 121.223 -0.274 0.000 2.012 97 L HA -0.470 3.493 4.340 -0.628 0.000 0.210 97 L C 1.790 178.444 176.870 -0.360 0.000 1.073 97 L CA 3.994 58.584 54.840 -0.417 0.000 0.748 97 L CB -0.296 41.582 42.059 -0.301 0.000 0.891 97 L HN 0.293 8.335 8.230 -0.021 0.175 0.431 98 Q N -3.364 116.292 119.800 -0.240 0.000 2.230 98 Q HA -0.239 4.003 4.340 -0.162 0.000 0.202 98 Q C 1.707 177.654 176.000 -0.088 0.000 0.963 98 Q CA 2.425 58.148 55.803 -0.133 0.000 0.866 98 Q CB -0.336 28.404 28.738 0.003 0.000 0.931 98 Q HN 0.325 8.376 8.270 -0.188 0.106 0.452 99 K N -0.602 119.744 120.400 -0.090 0.000 2.062 99 K HA -0.153 4.181 4.320 0.024 0.000 0.205 99 K C 1.135 177.689 176.600 -0.076 0.000 1.051 99 K CA 1.866 58.141 56.287 -0.021 0.000 0.941 99 K CB 0.311 32.860 32.500 0.083 0.000 0.719 99 K HN -0.266 7.779 8.250 -0.111 0.138 0.440 100 N N -3.673 114.869 118.700 -0.264 0.000 2.280 100 N HA 0.048 4.744 4.740 -0.074 0.000 0.192 100 N C -1.284 174.095 175.510 -0.219 0.000 1.109 100 N CA -0.357 52.549 53.050 -0.240 0.000 0.855 100 N CB 1.338 39.565 38.487 -0.434 0.000 0.974 100 N HN -0.042 8.066 8.380 -0.453 0.000 0.482 101 D N -2.649 117.622 120.400 -0.215 0.000 2.718 101 D HA -0.323 4.254 4.640 -0.138 -0.020 0.242 101 D C -1.205 174.988 176.300 -0.177 0.000 1.123 101 D CA 1.309 55.218 54.000 -0.152 0.000 0.690 101 D CB -2.055 38.699 40.800 -0.077 0.000 1.059 101 D HN -0.574 7.476 8.370 -0.227 0.184 0.429 102 L N -1.228 119.835 121.223 -0.266 0.000 2.400 102 L HA 0.235 4.474 4.340 -0.169 0.000 0.264 102 L C -0.516 176.340 176.870 -0.024 0.000 1.061 102 L CA -2.406 52.310 54.840 -0.206 0.000 0.799 102 L CB 0.856 42.659 42.059 -0.427 0.000 1.240 102 L HN 0.363 8.272 8.230 -0.336 0.119 0.461 103 N N 0.398 119.230 118.700 0.219 0.000 2.520 103 N HA 0.172 4.907 4.740 -0.008 0.000 0.273 103 N C -0.203 175.314 175.510 0.011 0.000 1.155 103 N CA -1.692 51.402 53.050 0.074 0.000 0.967 103 N CB 1.304 39.769 38.487 -0.037 0.000 1.092 103 N HN -0.043 8.632 8.380 0.492 0.000 0.457 104 P HA -0.128 4.213 4.420 -0.131 0.000 0.223 104 P C 0.723 177.970 177.300 -0.089 0.000 1.144 104 P CA 1.944 64.986 63.100 -0.097 0.000 0.783 104 P CB 0.107 31.760 31.700 -0.077 0.000 0.771 105 M N -0.867 118.616 119.600 -0.195 0.000 2.279 105 M HA -0.329 4.056 4.480 -0.159 0.000 0.264 105 M C 1.251 177.403 176.300 -0.246 0.000 1.062 105 M CA 3.188 58.327 55.300 -0.268 0.000 1.099 105 M CB -0.005 32.338 32.600 -0.429 0.000 1.394 105 M HN -0.464 7.907 8.290 -0.228 -0.218 0.426 106 F N -4.101 115.822 119.950 -0.045 0.000 2.456 106 F HA -0.075 4.448 4.527 -0.006 0.000 0.298 106 F C 1.312 177.118 175.800 0.010 0.000 1.104 106 F CA 1.334 59.319 58.000 -0.025 0.000 1.435 106 F CB -0.751 38.207 39.000 -0.070 0.000 1.078 106 F HN 0.151 8.218 8.300 -0.112 0.166 0.546 107 L N 0.206 121.520 121.223 0.153 0.000 2.043 107 L HA -0.427 4.007 4.340 0.156 0.000 0.212 107 L C 0.836 177.797 176.870 0.152 0.000 1.075 107 L CA 3.655 58.581 54.840 0.143 0.000 0.752 107 L CB -0.373 41.758 42.059 0.121 0.000 0.891 107 L HN -0.600 7.516 8.230 0.089 0.168 0.432 108 D N -2.936 117.534 120.400 0.116 0.000 2.117 108 D HA -0.382 4.334 4.640 0.127 0.000 0.198 108 D C 1.872 178.233 176.300 0.102 0.000 0.982 108 D CA 3.654 57.716 54.000 0.104 0.000 0.828 108 D CB -0.159 40.680 40.800 0.064 0.000 0.967 108 D HN -0.100 8.322 8.370 0.086 0.000 0.464 109 Q N -0.267 119.604 119.800 0.119 0.000 2.020 109 Q HA -0.273 4.131 4.340 0.106 0.000 0.202 109 Q C 2.372 178.445 176.000 0.123 0.000 0.982 109 Q CA 3.174 59.056 55.803 0.132 0.000 0.838 109 Q CB -0.128 28.724 28.738 0.189 0.000 0.899 109 Q HN -0.634 7.711 8.270 0.125 0.000 0.423 110 V N -3.105 116.895 119.914 0.144 0.000 2.343 110 V HA -0.426 3.737 4.120 0.072 0.000 0.247 110 V C 1.748 177.864 176.094 0.037 0.000 1.051 110 V CA 3.225 65.588 62.300 0.106 0.000 1.036 110 V CB -0.569 31.355 31.823 0.169 0.000 0.654 110 V HN -0.143 8.156 8.190 0.182 0.000 0.451 111 A N 0.214 123.070 122.820 0.060 0.000 1.930 111 A HA -0.300 3.984 4.320 -0.060 0.000 0.217 111 A C 2.044 179.606 177.584 -0.036 0.000 1.175 111 A CA 3.131 55.176 52.037 0.013 0.000 0.627 111 A CB -0.621 18.454 19.000 0.126 0.000 0.815 111 A HN 0.101 8.316 8.150 0.107 0.000 0.443 112 K N -1.534 118.870 120.400 0.007 0.000 2.097 112 K HA -0.242 4.055 4.320 -0.038 0.000 0.205 112 K C 2.203 178.735 176.600 -0.115 0.000 1.050 112 K CA 2.293 58.560 56.287 -0.033 0.000 0.938 112 K CB -0.650 31.850 32.500 0.000 0.000 0.718 112 K HN 0.030 8.309 8.250 0.048 0.000 0.442 113 F N 1.345 121.143 119.950 -0.253 0.000 2.146 113 F HA -0.295 4.032 4.527 -0.333 0.000 0.298 113 F C 1.710 177.263 175.800 -0.412 0.000 1.096 113 F CA 3.584 61.346 58.000 -0.396 0.000 1.275 113 F CB 0.253 38.831 39.000 -0.704 0.000 1.008 113 F HN -0.615 7.711 8.300 0.044 0.000 0.480 114 I N -0.123 120.326 120.570 -0.202 0.000 2.113 114 I HA -0.714 3.137 4.170 -0.532 0.000 0.242 114 I C 1.911 177.712 176.117 -0.527 0.000 1.064 114 I CA 4.819 65.810 61.300 -0.515 0.000 1.320 114 I CB -0.077 37.526 38.000 -0.662 0.000 1.028 114 I HN -0.117 8.014 8.210 -0.132 0.000 0.406 115 I N -0.804 119.552 120.570 -0.356 0.000 2.163 115 I HA -0.569 3.453 4.170 -0.247 0.000 0.243 115 I C 2.155 178.126 176.117 -0.242 0.000 1.085 115 I CA 4.145 65.294 61.300 -0.252 0.000 1.347 115 I CB 0.038 37.949 38.000 -0.148 0.000 1.044 115 I HN -0.132 7.906 8.210 -0.287 0.000 0.408 116 D N -1.485 118.730 120.400 -0.308 0.000 2.218 116 D HA -0.384 4.114 4.640 -0.237 0.000 0.204 116 D C 1.896 178.002 176.300 -0.323 0.000 0.976 116 D CA 3.254 57.056 54.000 -0.330 0.000 0.853 116 D CB -0.046 40.475 40.800 -0.464 0.000 0.939 116 D HN -0.348 7.818 8.370 -0.339 0.000 0.481 117 N N -3.353 115.142 118.700 -0.343 0.000 2.104 117 N HA -0.291 4.286 4.740 -0.271 0.000 0.190 117 N C 1.075 176.476 175.510 -0.182 0.000 1.024 117 N CA 2.672 55.568 53.050 -0.256 0.000 0.853 117 N CB 0.395 38.768 38.487 -0.190 0.000 1.008 117 N HN -0.395 7.730 8.380 -0.391 0.020 0.424 118 T N -5.164 109.313 114.554 -0.128 0.000 3.022 118 T HA 0.053 4.359 4.350 -0.074 0.000 0.250 118 T C 0.245 174.899 174.700 -0.077 0.000 1.060 118 T CA 1.093 63.152 62.100 -0.068 0.000 1.013 118 T CB 0.783 69.659 68.868 0.014 0.000 0.982 118 T HN -0.452 7.590 8.240 -0.155 0.105 0.508 119 K N 2.003 122.338 120.400 -0.108 0.000 2.035 119 K HA -0.003 4.277 4.320 -0.066 0.000 0.213 119 K C 0.212 176.756 176.600 -0.094 0.000 1.027 119 K CA 0.977 57.208 56.287 -0.093 0.000 0.950 119 K CB 1.178 33.614 32.500 -0.107 0.000 0.790 119 K HN 0.220 8.181 8.250 -0.144 0.202 0.448 120 G N -1.661 107.067 108.800 -0.120 0.000 2.756 120 G HA2 -0.170 3.792 3.960 -0.127 0.000 0.151 120 G HA3 -0.170 3.740 3.960 -0.084 0.000 0.151 120 G C -1.254 173.590 174.900 -0.094 0.000 1.071 120 G CA -0.486 44.550 45.100 -0.107 0.000 0.881 120 G HN -0.361 7.968 8.290 -0.149 -0.129 0.517 121 Q N -0.393 119.338 119.800 -0.114 0.000 2.471 121 Q HA 0.111 4.408 4.340 -0.071 0.000 0.259 121 Q C 0.325 176.265 176.000 -0.098 0.000 0.850 121 Q CA 0.581 56.329 55.803 -0.092 0.000 0.981 121 Q CB 1.971 30.659 28.738 -0.084 0.000 1.180 121 Q HN 0.551 9.147 8.270 -0.150 -0.416 0.571 122 M N -0.584 118.929 119.600 -0.144 0.000 2.369 122 M HA -0.058 4.365 4.480 -0.095 0.000 0.254 122 M C 0.194 176.419 176.300 -0.124 0.000 1.136 122 M CA 2.123 57.339 55.300 -0.140 0.000 1.190 122 M CB 1.657 34.131 32.600 -0.211 0.000 1.289 122 M HN -0.073 8.726 8.290 -0.184 -0.620 0.468 123 L N -5.219 115.900 121.223 -0.173 0.000 2.731 123 L HA 0.267 4.566 4.340 -0.069 0.000 0.240 123 L C 0.977 177.787 176.870 -0.099 0.000 1.120 123 L CA -0.509 54.260 54.840 -0.117 0.000 0.913 123 L CB 1.099 43.082 42.059 -0.128 0.000 1.213 123 L HN 0.154 8.663 8.230 -0.248 -0.427 0.515 124 G N -1.952 106.775 108.800 -0.121 0.000 2.629 124 G HA2 -0.094 3.815 3.960 -0.086 0.000 0.213 124 G HA3 -0.094 3.803 3.960 -0.106 0.000 0.213 124 G C -0.604 174.258 174.900 -0.063 0.000 1.425 124 G CA 0.413 45.456 45.100 -0.094 0.000 0.929 124 G HN -0.764 7.559 8.290 -0.151 -0.124 0.527 125 L N -2.071 119.116 121.223 -0.060 0.000 4.065 125 L HA -0.440 3.956 4.340 -0.042 -0.081 0.053 125 L C 1.885 178.735 176.870 -0.032 0.000 4.034 125 L CA 1.624 56.439 54.840 -0.042 0.000 0.961 125 L CB -1.056 40.982 42.059 -0.035 0.000 3.355 125 L HN 0.123 8.144 8.230 -0.071 0.166 0.893 126 G N 0.854 109.638 108.800 -0.025 0.000 2.272 126 G HA2 -0.354 3.598 3.960 -0.014 0.000 0.280 126 G HA3 -0.354 3.595 3.960 -0.019 0.000 0.280 126 G C -0.853 174.038 174.900 -0.014 0.000 1.067 126 G CA -0.098 44.992 45.100 -0.018 0.000 0.902 126 G HN 0.029 8.304 8.290 -0.025 0.000 0.500 127 N N -0.847 117.845 118.700 -0.014 0.000 2.472 127 N HA 0.423 5.157 4.740 -0.011 0.000 0.289 127 N C -2.108 173.397 175.510 -0.008 0.000 1.156 127 N CA -1.675 51.368 53.050 -0.011 0.000 0.940 127 N CB 0.320 38.800 38.487 -0.013 0.000 1.200 127 N HN 0.172 8.543 8.380 -0.014 0.000 0.511 128 P HA 0.000 4.418 4.420 -0.003 0.000 0.216 128 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 128 P CB 0.000 31.698 31.700 -0.004 0.000 0.726