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 2ita_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADKTIFNDH LNTNPKTNLR LWVAFQMMKG AGWAGGVFFG TLLLIGFFRV DATA SEQUENCE VGRMLPIQEN QAPAPNITGA 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 M HA 0.000 4.463 4.480 -0.028 0.000 0.000 1 M C 0.000 176.275 176.300 -0.042 0.000 0.000 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.000 1 M CB 0.000 32.579 32.600 -0.034 0.000 0.000 2 A N 2.867 125.669 122.820 -0.030 0.000 2.340 2 A HA 0.468 4.764 4.320 -0.040 0.000 0.331 2 A C -1.281 176.288 177.584 -0.024 0.000 1.140 2 A CA 0.022 52.043 52.037 -0.028 0.000 0.801 2 A CB 1.253 20.247 19.000 -0.011 0.000 1.234 2 A HN 0.274 8.411 8.150 -0.023 0.000 0.469 3 D N -0.676 119.707 120.400 -0.028 0.000 1.412 3 D HA -0.103 4.525 4.640 -0.020 0.000 0.786 3 D C -0.357 175.922 176.300 -0.035 0.000 0.571 3 D CA 0.819 54.803 54.000 -0.027 0.000 1.290 3 D CB 0.245 41.027 40.800 -0.029 0.000 1.180 3 D HN 0.205 8.555 8.370 -0.033 0.000 0.439 4 K N 1.802 122.176 120.400 -0.044 0.000 2.297 4 K HA 0.129 4.420 4.320 -0.048 0.000 0.286 4 K C -0.271 176.300 176.600 -0.049 0.000 1.053 4 K CA 0.604 56.862 56.287 -0.049 0.000 0.940 4 K CB 0.247 32.714 32.500 -0.056 0.000 1.019 4 K HN -0.071 8.150 8.250 -0.048 0.000 0.475 5 T N -1.207 113.309 114.554 -0.064 0.000 3.799 5 T HA -0.345 3.928 4.350 -0.128 0.000 0.358 5 T C -0.394 174.260 174.700 -0.076 0.000 0.759 5 T CA 0.294 62.339 62.100 -0.091 0.000 1.869 5 T CB -2.121 66.705 68.868 -0.070 0.000 1.837 5 T HN 0.485 8.685 8.240 -0.066 0.000 0.762 6 I N -4.422 116.118 120.570 -0.049 0.000 2.618 6 I HA -0.027 4.169 4.170 0.044 0.000 0.284 6 I C -1.140 174.999 176.117 0.037 0.000 1.146 6 I CA -0.095 61.212 61.300 0.011 0.000 1.425 6 I CB 0.130 38.139 38.000 0.015 0.000 1.383 6 I HN -0.799 7.360 8.210 -0.054 0.019 0.562 7 F N 7.482 127.440 119.950 0.014 0.000 2.695 7 F HA 0.174 4.710 4.527 0.016 0.000 0.392 7 F C -1.748 174.066 175.800 0.023 0.000 1.209 7 F CA -2.302 55.710 58.000 0.020 0.000 1.138 7 F CB 2.689 41.705 39.000 0.027 0.000 1.557 7 F HN -0.031 8.410 8.300 0.235 0.000 0.496 8 N N -1.030 117.869 118.700 0.333 0.000 2.549 8 N HA 0.143 5.178 4.740 0.114 -0.226 0.290 8 N C -1.693 173.797 175.510 -0.034 0.000 1.122 8 N CA -0.304 52.815 53.050 0.114 0.000 0.885 8 N CB 1.853 40.417 38.487 0.129 0.000 1.455 8 N HN -0.116 8.415 8.380 0.251 0.000 0.521 9 D N 5.721 126.132 120.400 0.018 0.000 2.296 9 D HA 0.017 4.627 4.640 -0.050 0.000 0.248 9 D C 0.666 177.045 176.300 0.132 0.000 1.162 9 D CA 2.273 56.307 54.000 0.056 0.000 0.956 9 D CB 0.425 41.299 40.800 0.123 0.000 1.011 9 D HN 0.347 8.750 8.370 0.056 0.000 0.404 10 H N -1.047 118.004 119.070 -0.032 0.000 2.298 10 H HA 0.086 4.625 4.556 -0.028 0.000 0.331 10 H C 0.923 176.244 175.328 -0.012 0.000 1.161 10 H CA 1.026 57.061 56.048 -0.022 0.000 1.711 10 H CB 0.478 30.231 29.762 -0.015 0.000 1.512 10 H HN -0.092 8.367 8.280 0.298 0.000 0.604 11 L N -4.486 116.830 121.223 0.155 0.000 3.259 11 L HA 0.310 4.685 4.340 0.059 0.000 0.292 11 L C -1.013 175.892 176.870 0.057 0.000 1.219 11 L CA -0.183 54.704 54.840 0.077 0.000 1.035 11 L CB 1.045 43.142 42.059 0.064 0.000 1.424 11 L HN -0.177 8.168 8.230 0.192 0.000 0.603 12 N N -0.257 118.478 118.700 0.058 0.000 2.563 12 N HA 0.058 4.817 4.740 0.031 0.000 0.288 12 N C 0.031 175.567 175.510 0.043 0.000 1.246 12 N CA -1.074 51.998 53.050 0.037 0.000 0.946 12 N CB 1.069 39.567 38.487 0.018 0.000 1.213 12 N HN -0.653 7.774 8.380 0.078 0.000 0.578 13 T N -1.896 112.679 114.554 0.035 0.000 2.443 13 T HA -0.339 4.040 4.350 0.048 0.000 0.248 13 T C -0.983 173.755 174.700 0.062 0.000 1.247 13 T CA 3.036 65.162 62.100 0.043 0.000 1.261 13 T CB 0.455 69.340 68.868 0.029 0.000 0.867 13 T HN 0.223 8.478 8.240 0.025 0.000 0.394 14 N N -5.569 113.163 118.700 0.054 0.000 3.719 14 N HA 0.124 4.902 4.740 0.064 0.000 0.126 14 N C -2.490 173.052 175.510 0.053 0.000 1.099 14 N CA -0.693 52.399 53.050 0.071 0.000 2.167 14 N CB -1.241 37.322 38.487 0.126 0.000 1.595 14 N HN -0.109 8.293 8.380 0.037 0.000 0.734 15 P HA -0.034 4.396 4.420 0.017 0.000 0.231 15 P C 0.325 177.642 177.300 0.028 0.000 1.168 15 P CA 1.267 64.378 63.100 0.019 0.000 0.779 15 P CB 0.354 32.057 31.700 0.004 0.000 0.844 16 K N -1.895 118.524 120.400 0.032 0.000 2.108 16 K HA -0.001 4.340 4.320 0.036 0.000 0.204 16 K C 1.510 178.152 176.600 0.070 0.000 1.036 16 K CA 2.192 58.502 56.287 0.038 0.000 0.965 16 K CB -0.551 31.958 32.500 0.014 0.000 0.804 16 K HN 0.152 8.372 8.250 0.028 0.046 0.454 17 T N 0.601 115.204 114.554 0.083 0.000 2.881 17 T HA -0.264 4.156 4.350 0.116 0.000 0.270 17 T C 1.980 176.773 174.700 0.154 0.000 1.068 17 T CA 3.807 65.982 62.100 0.126 0.000 1.131 17 T CB -0.579 68.386 68.868 0.161 0.000 0.871 17 T HN -0.339 8.078 8.240 0.069 -0.135 0.479 18 N N 2.187 120.960 118.700 0.122 0.000 2.022 18 N HA -0.262 4.546 4.740 0.113 0.000 0.194 18 N C 1.487 177.080 175.510 0.139 0.000 1.057 18 N CA 3.356 56.468 53.050 0.103 0.000 0.849 18 N CB -0.110 38.403 38.487 0.044 0.000 1.044 18 N HN -0.673 7.737 8.380 0.100 0.029 0.424 19 L N -0.755 120.538 121.223 0.117 0.000 2.131 19 L HA -0.122 4.342 4.340 0.206 0.000 0.206 19 L C 1.753 178.763 176.870 0.232 0.000 1.087 19 L CA 2.698 57.641 54.840 0.171 0.000 0.767 19 L CB 0.035 42.156 42.059 0.103 0.000 0.917 19 L HN -0.801 7.478 8.230 0.082 0.000 0.441 20 R N -0.149 120.450 120.500 0.164 0.000 2.096 20 R HA -0.247 4.174 4.340 0.135 0.000 0.235 20 R C 2.352 178.757 176.300 0.175 0.000 1.127 20 R CA 2.547 58.734 56.100 0.145 0.000 0.968 20 R CB -0.594 29.765 30.300 0.098 0.000 0.861 20 R HN 0.564 8.815 8.270 0.130 0.097 0.440 21 L N -2.365 118.982 121.223 0.207 0.000 2.395 21 L HA -0.007 4.437 4.340 0.175 0.000 0.218 21 L C 1.409 178.465 176.870 0.310 0.000 1.130 21 L CA 2.312 57.283 54.840 0.219 0.000 0.826 21 L CB -1.236 40.947 42.059 0.207 0.000 0.941 21 L HN -0.336 7.896 8.230 0.202 0.119 0.451 22 W N 1.197 122.599 121.300 0.170 0.000 2.481 22 W HA -0.131 4.766 4.660 0.395 0.000 0.293 22 W C 1.686 178.362 176.519 0.261 0.000 1.201 22 W CA 4.280 61.795 57.345 0.283 0.000 1.328 22 W CB 0.845 30.427 29.460 0.203 0.000 1.112 22 W HN -0.769 7.521 8.180 0.440 0.153 0.546 23 V N -1.524 118.582 119.914 0.321 0.000 2.490 23 V HA -0.478 3.833 4.120 0.053 -0.159 0.250 23 V C 1.999 178.086 176.094 -0.011 0.000 1.061 23 V CA 3.892 66.262 62.300 0.117 0.000 1.064 23 V CB -0.571 31.340 31.823 0.146 0.000 0.670 23 V HN 0.583 8.891 8.190 0.389 0.116 0.461 24 A N -0.641 122.212 122.820 0.055 0.000 2.016 24 A HA -0.119 4.197 4.320 -0.006 0.000 0.217 24 A C 1.716 179.302 177.584 0.003 0.000 1.162 24 A CA 2.667 54.720 52.037 0.027 0.000 0.662 24 A CB -0.806 18.236 19.000 0.071 0.000 0.812 24 A HN -0.384 7.824 8.150 0.132 0.021 0.450 25 F N -0.261 119.624 119.950 -0.108 0.000 2.134 25 F HA -0.367 4.104 4.527 -0.094 0.000 0.299 25 F C 0.837 176.515 175.800 -0.203 0.000 1.097 25 F CA 2.669 60.572 58.000 -0.162 0.000 1.264 25 F CB -0.212 38.645 39.000 -0.239 0.000 1.001 25 F HN -0.736 7.511 8.300 0.156 0.147 0.479 26 Q N -1.983 117.157 119.800 -1.101 0.000 2.339 26 Q HA -0.239 3.509 4.340 -1.055 -0.041 0.205 26 Q C 1.862 177.608 176.000 -0.424 0.000 0.925 26 Q CA 2.038 57.242 55.803 -0.997 0.000 0.898 26 Q CB -0.288 27.808 28.738 -1.069 0.000 1.013 26 Q HN -0.432 7.305 8.270 -0.888 0.000 0.504 27 M N 0.739 120.166 119.600 -0.289 0.000 2.202 27 M HA -0.261 4.143 4.480 -0.125 0.000 0.262 27 M C 1.260 177.503 176.300 -0.096 0.000 1.063 27 M CA 2.460 57.676 55.300 -0.141 0.000 1.097 27 M CB -0.316 32.234 32.600 -0.082 0.000 1.382 27 M HN -0.477 7.554 8.290 -0.315 0.070 0.413 28 M N -3.555 115.987 119.600 -0.097 0.000 2.429 28 M HA -0.128 4.333 4.480 -0.031 0.000 0.265 28 M C 0.778 177.054 176.300 -0.041 0.000 1.120 28 M CA 2.861 58.134 55.300 -0.045 0.000 1.173 28 M CB 0.927 33.521 32.600 -0.011 0.000 1.343 28 M HN -0.398 7.784 8.290 -0.133 0.028 0.464 29 K N -2.821 117.530 120.400 -0.081 0.000 2.108 29 K HA -0.059 4.259 4.320 -0.004 0.000 0.204 29 K C 2.903 179.474 176.600 -0.048 0.000 1.036 29 K CA 2.427 58.683 56.287 -0.052 0.000 0.965 29 K CB 0.139 32.609 32.500 -0.050 0.000 0.804 29 K HN -0.675 7.488 8.250 -0.146 0.000 0.454 30 G N -0.802 107.902 108.800 -0.160 0.000 2.485 30 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.221 30 G HA3 -0.276 3.592 3.960 -0.201 -0.028 0.221 30 G C 0.684 175.593 174.900 0.015 0.000 1.115 30 G CA 2.094 47.140 45.100 -0.091 0.000 0.751 30 G HN 0.040 8.064 8.290 -0.304 0.083 0.567 31 A N 0.327 123.135 122.820 -0.020 0.000 2.016 31 A HA 0.042 4.371 4.320 0.015 0.000 0.217 31 A C 1.494 179.105 177.584 0.044 0.000 1.162 31 A CA 1.847 53.889 52.037 0.007 0.000 0.662 31 A CB -0.442 18.545 19.000 -0.021 0.000 0.812 31 A HN -0.211 7.861 8.150 -0.067 0.038 0.450 32 G N -3.695 105.146 108.800 0.068 0.000 2.880 32 G HA2 -0.009 3.984 3.960 0.056 0.000 0.209 32 G HA3 -0.009 4.000 3.960 0.083 0.000 0.209 32 G C -0.161 174.855 174.900 0.192 0.000 1.157 32 G CA 0.041 45.198 45.100 0.093 0.000 0.779 32 G HN -0.029 8.131 8.290 0.053 0.162 0.539 33 W N 1.106 122.396 121.300 -0.016 0.000 2.558 33 W HA -0.218 4.442 4.660 0.000 0.000 0.317 33 W C 0.494 177.031 176.519 0.029 0.000 1.139 33 W CA 1.511 58.853 57.345 -0.004 0.000 1.408 33 W CB 0.768 30.212 29.460 -0.027 0.000 1.184 33 W HN -0.666 7.513 8.180 0.277 0.167 0.481 34 A N -2.206 120.509 122.820 -0.176 0.000 1.969 34 A HA -0.234 3.762 4.320 -0.540 0.000 0.218 34 A C 2.339 179.917 177.584 -0.010 0.000 1.169 34 A CA 2.864 54.751 52.037 -0.251 0.000 0.635 34 A CB -0.984 17.950 19.000 -0.110 0.000 0.810 34 A HN -0.179 8.033 8.150 0.103 0.000 0.445 35 G N -1.277 107.553 108.800 0.049 0.000 2.446 35 G HA2 -0.351 3.734 3.960 0.209 0.000 0.217 35 G HA3 -0.351 3.782 3.960 0.053 -0.141 0.217 35 G C 1.070 176.014 174.900 0.073 0.000 1.168 35 G CA 2.079 47.239 45.100 0.100 0.000 0.771 35 G HN -0.271 8.026 8.290 0.048 0.022 0.551 36 G N -0.269 108.532 108.800 0.002 0.000 2.492 36 G HA2 -0.067 3.889 3.960 -0.007 0.000 0.214 36 G HA3 -0.067 3.885 3.960 -0.013 0.000 0.214 36 G C 1.344 176.196 174.900 -0.079 0.000 1.147 36 G CA 0.955 46.042 45.100 -0.021 0.000 0.809 36 G HN -0.567 7.723 8.290 0.001 0.000 0.533 37 V N 2.275 122.068 119.914 -0.202 0.000 2.273 37 V HA -0.276 3.701 4.120 -0.239 0.000 0.242 37 V C 1.801 177.823 176.094 -0.121 0.000 1.035 37 V CA 4.271 66.390 62.300 -0.301 0.000 1.013 37 V CB 0.066 31.424 31.823 -0.775 0.000 0.652 37 V HN 0.032 8.074 8.190 -0.246 0.000 0.452 38 F N 0.962 120.756 119.950 -0.260 0.000 2.074 38 F HA -0.270 4.133 4.527 -0.207 0.000 0.293 38 F C 1.327 177.048 175.800 -0.133 0.000 1.116 38 F CA 2.813 60.697 58.000 -0.193 0.000 1.212 38 F CB 0.248 39.139 39.000 -0.182 0.000 0.998 38 F HN -0.053 8.097 8.300 -0.033 0.130 0.471 39 F N -1.096 118.736 119.950 -0.197 0.000 2.146 39 F HA -0.243 4.026 4.527 -0.430 0.000 0.298 39 F C 2.114 177.780 175.800 -0.223 0.000 1.096 39 F CA 4.416 62.253 58.000 -0.272 0.000 1.275 39 F CB -0.031 38.879 39.000 -0.150 0.000 1.008 39 F HN -0.312 8.120 8.300 0.219 0.000 0.480 40 G N -3.690 105.141 108.800 0.051 0.000 2.462 40 G HA2 -0.356 3.596 3.960 -0.015 0.000 0.220 40 G HA3 -0.356 3.800 3.960 -0.044 -0.221 0.220 40 G C 1.061 175.901 174.900 -0.099 0.000 1.121 40 G CA 2.536 47.618 45.100 -0.029 0.000 0.758 40 G HN -0.178 8.053 8.290 0.061 0.095 0.559 41 T N 4.127 118.599 114.554 -0.137 0.000 2.852 41 T HA -0.049 4.195 4.350 -0.177 0.000 0.256 41 T C 1.517 176.087 174.700 -0.217 0.000 1.038 41 T CA 3.073 65.069 62.100 -0.174 0.000 1.141 41 T CB -0.262 68.521 68.868 -0.140 0.000 0.869 41 T HN -0.806 7.226 8.240 -0.129 0.130 0.439 42 L N 1.083 122.115 121.223 -0.319 0.000 2.042 42 L HA -0.334 3.825 4.340 -0.303 0.000 0.210 42 L C 1.946 178.704 176.870 -0.187 0.000 1.076 42 L CA 3.401 58.025 54.840 -0.361 0.000 0.749 42 L CB -0.455 41.185 42.059 -0.698 0.000 0.893 42 L HN 0.344 8.230 8.230 -0.392 0.109 0.432 43 L N -2.380 118.781 121.223 -0.104 0.000 2.217 43 L HA -0.197 4.185 4.340 0.069 0.000 0.211 43 L C 2.017 178.890 176.870 0.005 0.000 1.107 43 L CA 3.053 57.897 54.840 0.007 0.000 0.783 43 L CB -0.205 41.868 42.059 0.024 0.000 0.919 43 L HN 0.415 8.464 8.230 -0.109 0.116 0.442 44 L N -0.477 120.655 121.223 -0.151 0.000 2.109 44 L HA -0.256 3.827 4.340 -0.428 0.000 0.207 44 L C 1.935 178.527 176.870 -0.464 0.000 1.086 44 L CA 2.827 57.418 54.840 -0.415 0.000 0.760 44 L CB -0.162 41.615 42.059 -0.470 0.000 0.910 44 L HN -0.742 7.248 8.230 -0.162 0.143 0.437 45 I N -1.187 119.259 120.570 -0.206 0.000 2.429 45 I HA -0.388 3.736 4.170 -0.077 0.000 0.247 45 I C 1.604 177.749 176.117 0.047 0.000 1.099 45 I CA 4.104 65.355 61.300 -0.081 0.000 1.422 45 I CB 0.281 38.227 38.000 -0.090 0.000 1.112 45 I HN 0.712 8.708 8.210 -0.186 0.103 0.430 46 G N -1.214 107.602 108.800 0.026 0.000 2.448 46 G HA2 -0.258 3.719 3.960 0.028 0.000 0.219 46 G HA3 -0.258 3.756 3.960 0.026 -0.038 0.219 46 G C 1.016 176.012 174.900 0.160 0.000 1.127 46 G CA 2.253 47.388 45.100 0.058 0.000 0.766 46 G HN 0.554 8.709 8.290 -0.034 0.114 0.552 47 F N 1.621 121.621 119.950 0.083 0.000 2.387 47 F HA -0.016 4.568 4.527 0.096 0.000 0.294 47 F C 0.751 176.711 175.800 0.266 0.000 1.093 47 F CA 2.066 60.161 58.000 0.157 0.000 1.420 47 F CB 0.904 40.013 39.000 0.180 0.000 1.086 47 F HN -0.665 7.702 8.300 0.311 0.119 0.531 48 F N -0.761 119.236 119.950 0.079 0.000 2.293 48 F HA -0.200 4.322 4.527 -0.008 0.000 0.297 48 F C 1.764 177.536 175.800 -0.048 0.000 1.089 48 F CA 1.931 59.936 58.000 0.008 0.000 1.377 48 F CB -0.237 38.786 39.000 0.038 0.000 1.051 48 F HN -0.762 7.772 8.300 0.547 0.094 0.511 49 R N -0.326 120.264 120.500 0.151 0.000 2.161 49 R HA -0.137 4.233 4.340 0.050 0.000 0.213 49 R C 1.244 177.534 176.300 -0.017 0.000 1.055 49 R CA 2.596 58.726 56.100 0.051 0.000 0.996 49 R CB -0.361 29.965 30.300 0.042 0.000 0.901 49 R HN 0.414 8.687 8.270 0.184 0.107 0.456 50 V N -3.935 115.948 119.914 -0.053 0.000 2.591 50 V HA -0.126 3.952 4.120 -0.071 0.000 0.249 50 V C 1.005 176.999 176.094 -0.166 0.000 1.053 50 V CA 2.577 64.813 62.300 -0.106 0.000 1.068 50 V CB 0.235 31.982 31.823 -0.127 0.000 0.689 50 V HN -0.601 7.572 8.190 -0.028 0.000 0.462 51 V N -0.284 119.488 119.914 -0.238 0.000 2.548 51 V HA -0.306 3.660 4.120 -0.257 0.000 0.249 51 V C 0.802 176.800 176.094 -0.160 0.000 1.055 51 V CA 3.318 65.466 62.300 -0.255 0.000 1.065 51 V CB -0.324 31.294 31.823 -0.342 0.000 0.681 51 V HN -0.595 7.450 8.190 -0.241 0.000 0.462 52 G N -5.191 103.538 108.800 -0.118 0.000 3.233 52 G HA2 0.110 4.017 3.960 -0.089 0.000 0.227 52 G HA3 0.110 4.031 3.960 -0.065 0.000 0.227 52 G C -1.016 173.849 174.900 -0.058 0.000 1.175 52 G CA -0.464 44.587 45.100 -0.081 0.000 0.781 52 G HN -0.673 7.446 8.290 -0.107 0.107 0.542 53 R N -2.184 118.277 120.500 -0.065 0.000 2.394 53 R HA 0.175 4.492 4.340 -0.038 0.000 0.220 53 R C -0.462 175.808 176.300 -0.050 0.000 0.887 53 R CA 0.132 56.203 56.100 -0.048 0.000 1.034 53 R CB 1.994 32.269 30.300 -0.042 0.000 1.179 53 R HN -0.556 7.451 8.270 -0.086 0.211 0.561 54 M N -2.108 117.453 119.600 -0.065 0.000 3.262 54 M HA 0.031 4.484 4.480 -0.046 0.000 0.450 54 M C -1.559 174.704 176.300 -0.062 0.000 1.524 54 M CA 0.230 55.496 55.300 -0.058 0.000 0.770 54 M CB 0.637 33.203 32.600 -0.058 0.000 1.459 54 M HN -0.435 7.806 8.290 -0.082 0.000 0.517 55 L N 0.108 121.292 121.223 -0.065 0.000 2.230 55 L HA 0.369 4.676 4.340 -0.055 0.000 0.164 55 L C -1.647 175.191 176.870 -0.053 0.000 1.237 55 L CA 2.431 57.233 54.840 -0.063 0.000 1.030 55 L CB -0.846 41.163 42.059 -0.083 0.000 2.103 55 L HN -0.384 7.808 8.230 -0.063 0.000 0.490 56 P HA -0.143 4.250 4.420 -0.044 0.000 0.225 56 P C 1.227 178.506 177.300 -0.036 0.000 1.148 56 P CA 2.522 65.595 63.100 -0.046 0.000 0.779 56 P CB -0.476 31.195 31.700 -0.049 0.000 0.780 57 I N -4.128 116.420 120.570 -0.036 0.000 2.142 57 I HA -0.266 4.148 4.170 -0.026 -0.260 0.240 57 I C 0.508 176.610 176.117 -0.025 0.000 1.078 57 I CA 3.118 64.401 61.300 -0.029 0.000 1.343 57 I CB -0.440 37.542 38.000 -0.029 0.000 1.046 57 I HN -0.046 8.080 8.210 -0.042 0.059 0.405 58 Q N -1.869 117.915 119.800 -0.027 0.000 2.226 58 Q HA -0.156 4.172 4.340 -0.020 0.000 0.199 58 Q C 2.327 178.313 176.000 -0.023 0.000 0.945 58 Q CA 2.047 57.837 55.803 -0.023 0.000 0.861 58 Q CB 0.082 28.806 28.738 -0.022 0.000 0.953 58 Q HN -0.619 7.633 8.270 -0.031 0.000 0.490 59 E N -0.553 119.631 120.200 -0.028 0.000 2.153 59 E HA -0.217 4.119 4.350 -0.024 0.000 0.194 59 E C 0.783 177.368 176.600 -0.026 0.000 0.988 59 E CA 2.059 58.442 56.400 -0.027 0.000 0.811 59 E CB 0.266 29.945 29.700 -0.034 0.000 0.746 59 E HN 0.074 8.416 8.360 -0.031 0.000 0.466 60 N N -3.587 115.097 118.700 -0.026 0.000 2.197 60 N HA 0.017 4.744 4.740 -0.022 0.000 0.201 60 N C -1.365 174.133 175.510 -0.020 0.000 1.148 60 N CA 0.302 53.338 53.050 -0.024 0.000 0.883 60 N CB 1.080 39.551 38.487 -0.027 0.000 1.012 60 N HN -0.507 7.715 8.380 -0.029 0.141 0.507 61 Q N -7.145 112.643 119.800 -0.020 0.000 2.450 61 Q HA -0.466 4.017 4.340 -0.017 -0.153 0.255 61 Q C -1.360 174.630 176.000 -0.016 0.000 1.003 61 Q CA 1.468 57.261 55.803 -0.017 0.000 1.097 61 Q CB -2.680 26.050 28.738 -0.014 0.000 1.544 61 Q HN 0.234 8.289 8.270 -0.022 0.202 0.531 62 A N -3.186 119.624 122.820 -0.018 0.000 2.371 62 A HA 0.531 4.843 4.320 -0.014 0.000 0.311 62 A C -2.381 175.193 177.584 -0.017 0.000 1.068 62 A CA -2.749 49.278 52.037 -0.016 0.000 0.744 62 A CB 1.812 20.803 19.000 -0.015 0.000 1.239 62 A HN -0.566 7.529 8.150 -0.020 0.043 0.435 63 P HA 0.002 4.412 4.420 -0.017 0.000 0.200 63 P C 0.189 177.480 177.300 -0.014 0.000 1.186 63 P CA 1.966 65.057 63.100 -0.015 0.000 0.896 63 P CB 0.470 32.163 31.700 -0.012 0.000 0.729 64 A N -3.582 119.231 122.820 -0.011 0.000 2.178 64 A HA 0.125 4.439 4.320 -0.009 0.000 0.211 64 A C -0.554 177.025 177.584 -0.008 0.000 1.157 64 A CA 0.887 52.919 52.037 -0.009 0.000 0.780 64 A CB -2.097 16.900 19.000 -0.006 0.000 0.828 64 A HN 0.160 8.304 8.150 -0.010 0.000 0.476 65 P HA -0.164 4.252 4.420 -0.006 0.000 0.218 65 P C -1.235 176.059 177.300 -0.009 0.000 1.147 65 P CA 0.794 63.889 63.100 -0.008 0.000 0.827 65 P CB -0.042 31.653 31.700 -0.010 0.000 0.778 66 N N -2.683 116.010 118.700 -0.013 0.000 2.314 66 N HA 0.142 4.874 4.740 -0.012 0.000 0.294 66 N C -1.200 174.302 175.510 -0.014 0.000 1.029 66 N CA -1.441 51.599 53.050 -0.015 0.000 0.845 66 N CB 1.140 39.612 38.487 -0.024 0.000 1.321 66 N HN -0.413 7.916 8.380 -0.014 0.042 0.481 67 I N -1.329 119.237 120.570 -0.006 0.000 3.730 67 I HA 0.444 4.615 4.170 0.001 0.000 0.273 67 I C -0.340 175.784 176.117 0.012 0.000 1.166 67 I CA -2.082 59.221 61.300 0.006 0.000 1.156 67 I CB 0.992 39.002 38.000 0.017 0.000 1.385 67 I HN -0.010 8.197 8.210 -0.005 0.000 0.486 68 T N -2.611 111.975 114.554 0.053 0.000 2.673 68 T HA -0.026 4.349 4.350 0.041 0.000 0.248 68 T C 0.541 175.302 174.700 0.102 0.000 1.080 68 T CA 0.345 62.509 62.100 0.107 0.000 1.203 68 T CB 0.325 69.345 68.868 0.254 0.000 0.893 68 T HN -0.277 7.999 8.240 0.060 0.000 0.404 69 G N 1.993 110.861 108.800 0.112 0.000 2.258 69 G HA2 -0.271 3.734 3.960 0.076 0.000 0.274 69 G HA3 -0.271 3.724 3.960 0.058 0.000 0.274 69 G C -0.226 174.740 174.900 0.111 0.000 1.021 69 G CA 0.812 45.963 45.100 0.086 0.000 0.798 69 G HN 0.626 8.985 8.290 0.115 0.000 0.507 70 A N 0.000 122.943 122.820 0.205 0.000 2.254 70 A HA 0.000 4.413 4.320 0.156 0.000 0.244 70 A CA 0.000 52.190 52.037 0.255 0.000 0.836 70 A CB 0.000 19.140 19.000 0.234 0.000 0.831 70 A HN 0.000 8.281 8.150 0.278 0.036 0.486