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 1hy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTLERVTKI IVDRLGVDEA DVKLEASFKE DLGADSLDVV ELVMELEDEF DATA SEQUENCE DMEISDEDAE KIATVGDAVN YIQNQQ 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 4.325 4.320 0.009 0.000 0.000 1 A C 0.000 177.602 177.584 0.029 0.000 0.000 1 A CA 0.000 52.042 52.037 0.009 0.000 0.000 1 A CB 0.000 19.007 19.000 0.012 0.000 0.000 2 D N 1.200 121.627 120.400 0.045 0.000 2.224 2 D HA -0.179 4.510 4.640 0.083 0.000 0.205 2 D C 1.732 178.121 176.300 0.148 0.000 0.965 2 D CA 2.612 56.667 54.000 0.092 0.000 0.852 2 D CB 0.133 40.994 40.800 0.103 0.000 0.947 2 D HN 0.423 8.814 8.370 0.036 0.000 0.494 3 T N 2.740 117.331 114.554 0.061 0.000 2.588 3 T HA -0.339 4.043 4.350 0.053 0.000 0.261 3 T C 1.869 176.560 174.700 -0.014 0.000 1.069 3 T CA 3.997 66.037 62.100 -0.100 0.000 1.172 3 T CB 0.062 68.703 68.868 -0.378 0.000 0.863 3 T HN -0.306 7.920 8.240 0.013 0.022 0.408 4 L N 1.132 122.333 121.223 -0.038 0.000 1.978 4 L HA -0.421 3.917 4.340 -0.004 0.000 0.218 4 L C 1.629 178.541 176.870 0.070 0.000 1.075 4 L CA 3.270 58.115 54.840 0.009 0.000 0.767 4 L CB -0.459 41.602 42.059 0.003 0.000 0.890 4 L HN -0.196 7.997 8.230 -0.063 0.000 0.434 5 E N -2.122 118.121 120.200 0.071 0.000 2.097 5 E HA -0.505 3.885 4.350 0.066 0.000 0.196 5 E C 2.340 179.010 176.600 0.117 0.000 1.000 5 E CA 3.492 59.940 56.400 0.080 0.000 0.804 5 E CB -0.224 29.516 29.700 0.065 0.000 0.740 5 E HN -0.639 7.754 8.360 0.055 0.000 0.454 6 R N -0.318 120.291 120.500 0.183 0.000 2.088 6 R HA -0.257 4.161 4.340 0.129 0.000 0.232 6 R C 2.378 178.824 176.300 0.244 0.000 1.136 6 R CA 2.636 58.873 56.100 0.229 0.000 0.926 6 R CB -0.880 29.678 30.300 0.429 0.000 0.837 6 R HN -0.114 8.086 8.270 0.192 0.186 0.429 7 V N -0.301 119.836 119.914 0.372 0.000 2.392 7 V HA -0.472 3.821 4.120 0.289 0.000 0.249 7 V C 1.969 178.158 176.094 0.158 0.000 1.059 7 V CA 4.183 66.646 62.300 0.273 0.000 1.051 7 V CB -0.999 30.950 31.823 0.210 0.000 0.658 7 V HN 0.581 8.936 8.190 0.453 0.106 0.455 8 T N 2.223 116.854 114.554 0.129 0.000 2.759 8 T HA -0.445 3.968 4.350 0.105 0.000 0.269 8 T C 2.316 177.068 174.700 0.085 0.000 1.042 8 T CA 5.198 67.357 62.100 0.098 0.000 1.140 8 T CB -0.584 68.329 68.868 0.076 0.000 0.864 8 T HN 0.698 8.817 8.240 0.132 0.200 0.455 9 K N 1.610 122.058 120.400 0.080 0.000 2.097 9 K HA -0.236 4.113 4.320 0.048 0.000 0.205 9 K C 2.760 179.393 176.600 0.055 0.000 1.050 9 K CA 3.190 59.511 56.287 0.057 0.000 0.938 9 K CB -0.142 32.385 32.500 0.045 0.000 0.718 9 K HN -0.235 7.967 8.250 0.094 0.104 0.442 10 I N 0.013 120.624 120.570 0.069 0.000 2.162 10 I HA -0.529 3.665 4.170 0.039 0.000 0.238 10 I C 1.771 177.940 176.117 0.086 0.000 1.076 10 I CA 4.295 65.632 61.300 0.062 0.000 1.353 10 I CB 0.164 38.202 38.000 0.063 0.000 1.063 10 I HN -0.324 7.854 8.210 0.087 0.085 0.408 11 I N -0.897 119.745 120.570 0.120 0.000 2.058 11 I HA -0.673 3.618 4.170 0.203 0.000 0.235 11 I C 2.073 178.262 176.117 0.120 0.000 1.053 11 I CA 4.404 65.807 61.300 0.172 0.000 1.313 11 I CB -0.568 37.573 38.000 0.236 0.000 1.039 11 I HN 0.461 8.626 8.210 0.125 0.120 0.396 12 V N -0.515 119.453 119.914 0.090 0.000 2.220 12 V HA -0.612 3.527 4.120 0.032 0.000 0.250 12 V C 2.531 178.647 176.094 0.035 0.000 1.056 12 V CA 4.381 66.710 62.300 0.048 0.000 1.016 12 V CB -0.676 31.172 31.823 0.042 0.000 0.639 12 V HN -0.170 8.080 8.190 0.100 0.000 0.446 13 D N -3.655 116.768 120.400 0.037 0.000 2.228 13 D HA -0.269 4.383 4.640 0.019 0.000 0.203 13 D C 0.803 177.120 176.300 0.027 0.000 0.988 13 D CA 2.574 56.589 54.000 0.026 0.000 0.864 13 D CB 0.011 40.825 40.800 0.024 0.000 0.928 13 D HN -0.335 8.061 8.370 0.044 0.000 0.469 14 R N -2.148 118.377 120.500 0.042 0.000 1.864 14 R HA 0.012 4.371 4.340 0.032 0.000 0.174 14 R C 2.031 178.355 176.300 0.040 0.000 1.773 14 R CA 0.519 56.647 56.100 0.045 0.000 1.381 14 R CB 0.562 30.902 30.300 0.066 0.000 1.066 14 R HN -0.381 7.762 8.270 0.056 0.160 0.482 15 L N -2.794 118.469 121.223 0.067 0.000 2.549 15 L HA -0.062 4.278 4.340 -0.001 0.000 0.229 15 L C 1.191 178.022 176.870 -0.065 0.000 1.158 15 L CA 0.949 55.793 54.840 0.007 0.000 0.842 15 L CB -1.231 40.856 42.059 0.047 0.000 0.952 15 L HN -0.202 8.099 8.230 0.118 0.000 0.452 16 G N -3.878 104.908 108.800 -0.023 0.000 2.448 16 G HA2 -0.189 3.816 3.960 -0.074 0.000 0.218 16 G HA3 -0.189 3.795 3.960 -0.012 -0.031 0.218 16 G C -0.002 174.876 174.900 -0.037 0.000 1.135 16 G CA 0.746 45.822 45.100 -0.039 0.000 0.784 16 G HN -0.208 7.952 8.290 0.017 0.140 0.543 17 V N -1.289 118.611 119.914 -0.023 0.000 0.667 17 V HA -0.536 3.577 4.120 -0.013 0.000 0.092 17 V C -0.411 175.674 176.094 -0.015 0.000 1.121 17 V CA 3.978 66.266 62.300 -0.020 0.000 3.173 17 V CB -1.490 30.315 31.823 -0.031 0.000 0.373 17 V HN -0.522 7.635 8.190 -0.012 0.025 0.354 18 D N 2.124 122.512 120.400 -0.019 0.000 2.491 18 D HA 0.156 4.791 4.640 -0.009 0.000 0.228 18 D C -0.966 175.327 176.300 -0.011 0.000 1.183 18 D CA -0.654 53.338 54.000 -0.013 0.000 0.827 18 D CB 0.471 41.262 40.800 -0.015 0.000 0.989 18 D HN -0.175 8.169 8.370 -0.027 0.009 0.494 19 E N -3.577 116.617 120.200 -0.011 0.000 2.689 19 E HA -0.464 3.885 4.350 -0.001 0.000 0.165 19 E C -1.523 175.071 176.600 -0.011 0.000 1.609 19 E CA 0.998 57.395 56.400 -0.005 0.000 0.674 19 E CB -2.095 27.606 29.700 0.001 0.000 1.103 19 E HN 0.295 8.457 8.360 -0.012 0.191 0.373 20 A N -0.388 122.419 122.820 -0.022 0.000 2.557 20 A HA -0.099 4.211 4.320 -0.017 0.000 0.183 20 A C -0.262 177.291 177.584 -0.052 0.000 1.851 20 A CA 0.649 52.670 52.037 -0.027 0.000 1.521 20 A CB 0.271 19.256 19.000 -0.024 0.000 1.343 20 A HN -0.344 7.789 8.150 -0.028 0.000 0.335 21 D N 0.145 120.501 120.400 -0.074 0.000 2.228 21 D HA -0.200 4.371 4.640 -0.114 0.000 0.203 21 D C 0.164 176.346 176.300 -0.196 0.000 0.988 21 D CA 1.919 55.842 54.000 -0.128 0.000 0.864 21 D CB 0.084 40.801 40.800 -0.139 0.000 0.928 21 D HN -0.163 8.171 8.370 -0.060 0.000 0.469 22 V N -0.814 119.014 119.914 -0.144 0.000 2.557 22 V HA -0.212 3.734 4.120 -0.290 0.000 0.301 22 V C -1.396 174.656 176.094 -0.069 0.000 1.026 22 V CA 0.652 62.877 62.300 -0.126 0.000 1.137 22 V CB 0.241 32.076 31.823 0.019 0.000 0.917 22 V HN -0.591 7.510 8.190 -0.089 0.035 0.484 23 K N 6.740 127.110 120.400 -0.050 0.000 2.589 23 K HA 0.207 4.566 4.320 0.065 0.000 0.253 23 K C -1.315 175.435 176.600 0.250 0.000 0.974 23 K CA -1.220 55.104 56.287 0.061 0.000 0.835 23 K CB 2.033 34.523 32.500 -0.017 0.000 1.272 23 K HN -0.235 7.912 8.250 -0.171 0.000 0.444 24 L N 3.265 124.607 121.223 0.199 0.000 2.005 24 L HA -0.256 4.230 4.340 0.242 0.000 0.207 24 L C 1.666 178.627 176.870 0.151 0.000 1.072 24 L CA 3.406 58.358 54.840 0.186 0.000 0.744 24 L CB 0.290 42.408 42.059 0.099 0.000 0.895 24 L HN 0.428 8.738 8.230 0.133 0.000 0.433 25 E N -4.036 116.225 120.200 0.102 0.000 2.401 25 E HA -0.285 4.105 4.350 0.067 0.000 0.199 25 E C -0.385 176.271 176.600 0.092 0.000 1.023 25 E CA 0.607 57.053 56.400 0.076 0.000 0.859 25 E CB -0.779 28.950 29.700 0.048 0.000 0.780 25 E HN 0.079 8.490 8.360 0.086 0.000 0.523 26 A N -0.456 122.440 122.820 0.128 0.000 2.322 26 A HA 0.152 4.515 4.320 0.072 0.000 0.269 26 A C 0.204 177.919 177.584 0.218 0.000 1.094 26 A CA -0.580 51.528 52.037 0.117 0.000 0.807 26 A CB 1.203 20.222 19.000 0.032 0.000 1.047 26 A HN -0.889 7.160 8.150 0.149 0.190 0.487 27 S N 0.744 116.539 115.700 0.160 0.000 2.603 27 S HA -0.129 4.442 4.470 0.169 0.000 0.220 27 S C -0.393 174.393 174.600 0.310 0.000 0.967 27 S CA 0.666 58.975 58.200 0.182 0.000 0.920 27 S CB 0.281 63.542 63.200 0.101 0.000 0.773 27 S HN 0.320 8.689 8.310 0.099 0.000 0.529 28 F N -4.564 115.391 119.950 0.009 0.000 3.040 28 F HA -0.395 4.138 4.527 0.009 0.000 0.298 28 F C -2.032 173.772 175.800 0.007 0.000 0.948 28 F CA 1.148 59.153 58.000 0.009 0.000 1.022 28 F CB -1.739 37.267 39.000 0.010 0.000 1.023 28 F HN 0.175 8.529 8.300 0.232 0.085 0.742 29 K N -6.736 113.711 120.400 0.078 0.000 2.813 29 K HA 0.021 4.600 4.320 0.043 -0.234 0.172 29 K C 0.218 176.828 176.600 0.017 0.000 2.133 29 K CA 0.402 56.720 56.287 0.052 0.000 1.411 29 K CB 0.353 32.896 32.500 0.072 0.000 2.404 29 K HN -0.439 7.834 8.250 0.039 0.000 0.565 30 E N -0.456 119.755 120.200 0.018 0.000 2.413 30 E HA 0.139 4.490 4.350 0.002 0.000 0.203 30 E C 0.423 177.018 176.600 -0.009 0.000 0.957 30 E CA 1.127 57.531 56.400 0.006 0.000 0.950 30 E CB 0.293 30.002 29.700 0.014 0.000 0.957 30 E HN -0.049 8.332 8.360 0.035 0.000 0.497 31 D N 0.786 121.177 120.400 -0.015 0.000 2.113 31 D HA -0.186 4.442 4.640 -0.020 0.000 0.206 31 D C 0.331 176.593 176.300 -0.064 0.000 0.979 31 D CA 2.165 56.146 54.000 -0.032 0.000 0.862 31 D CB 0.065 40.849 40.800 -0.027 0.000 1.013 31 D HN 0.181 8.549 8.370 -0.003 0.000 0.455 32 L N -5.636 115.518 121.223 -0.115 0.000 2.685 32 L HA 0.360 4.640 4.340 -0.100 0.000 0.233 32 L C -0.707 176.096 176.870 -0.111 0.000 1.173 32 L CA -0.253 54.505 54.840 -0.136 0.000 0.961 32 L CB 0.119 42.037 42.059 -0.234 0.000 1.217 32 L HN -0.467 7.677 8.230 -0.143 0.000 0.478 33 G N -0.987 107.769 108.800 -0.073 0.000 2.331 33 G HA2 -0.275 3.856 3.960 -0.028 0.000 0.254 33 G HA3 -0.275 3.661 3.960 -0.039 0.000 0.254 33 G C -1.367 173.502 174.900 -0.051 0.000 0.879 33 G CA 0.185 45.257 45.100 -0.046 0.000 1.287 33 G HN -0.228 7.935 8.290 -0.062 0.090 0.383 34 A N 2.543 125.341 122.820 -0.037 0.000 2.413 34 A HA 0.206 4.514 4.320 -0.021 0.000 0.307 34 A C -1.408 176.196 177.584 0.033 0.000 1.087 34 A CA -0.996 51.033 52.037 -0.013 0.000 0.750 34 A CB 3.054 22.036 19.000 -0.031 0.000 1.296 34 A HN -1.012 7.005 8.150 -0.022 0.120 0.423 35 D N 1.477 121.902 120.400 0.041 0.000 2.308 35 D HA 0.131 4.792 4.640 0.035 0.000 0.251 35 D C 0.825 177.163 176.300 0.064 0.000 1.127 35 D CA -0.228 53.798 54.000 0.043 0.000 0.876 35 D CB 1.175 41.994 40.800 0.031 0.000 1.176 35 D HN 0.246 8.638 8.370 0.037 0.000 0.446 36 S N 4.147 119.880 115.700 0.056 0.000 2.407 36 S HA -0.434 4.082 4.470 0.077 0.000 0.235 36 S C 1.778 176.406 174.600 0.047 0.000 1.036 36 S CA 3.321 61.555 58.200 0.057 0.000 1.013 36 S CB 0.237 63.459 63.200 0.038 0.000 0.820 36 S HN 0.476 8.812 8.310 0.044 0.000 0.476 37 L N 1.064 122.310 121.223 0.038 0.000 1.961 37 L HA -0.308 4.044 4.340 0.021 0.000 0.209 37 L C 1.075 177.968 176.870 0.039 0.000 1.075 37 L CA 4.645 59.503 54.840 0.029 0.000 0.749 37 L CB -0.397 41.675 42.059 0.022 0.000 0.890 37 L HN -0.127 8.095 8.230 0.036 0.030 0.433 38 D N -1.934 118.495 120.400 0.048 0.000 2.172 38 D HA -0.325 4.343 4.640 0.046 0.000 0.196 38 D C 2.436 178.794 176.300 0.097 0.000 0.999 38 D CA 4.195 58.232 54.000 0.061 0.000 0.856 38 D CB -0.387 40.450 40.800 0.060 0.000 0.934 38 D HN -0.049 8.346 8.370 0.043 0.000 0.453 39 V N 0.215 120.207 119.914 0.130 0.000 2.220 39 V HA -0.455 3.870 4.120 0.340 0.000 0.242 39 V C 1.608 177.725 176.094 0.039 0.000 1.041 39 V CA 4.398 66.811 62.300 0.188 0.000 0.990 39 V CB -0.150 31.806 31.823 0.221 0.000 0.634 39 V HN 0.107 8.345 8.190 0.113 0.020 0.452 40 V N -1.851 118.065 119.914 0.004 0.000 2.594 40 V HA -0.575 3.499 4.120 -0.077 0.000 0.253 40 V C 2.213 178.296 176.094 -0.019 0.000 1.069 40 V CA 3.642 65.920 62.300 -0.036 0.000 1.082 40 V CB -1.052 30.753 31.823 -0.030 0.000 0.680 40 V HN -0.692 7.514 8.190 0.025 0.000 0.469 41 E N -0.614 119.590 120.200 0.005 0.000 2.110 41 E HA -0.324 4.023 4.350 -0.004 0.000 0.193 41 E C 2.512 179.117 176.600 0.009 0.000 0.988 41 E CA 3.429 59.833 56.400 0.006 0.000 0.804 41 E CB 0.023 29.733 29.700 0.016 0.000 0.745 41 E HN 0.507 8.747 8.360 0.020 0.131 0.458 42 L N -2.732 118.506 121.223 0.026 0.000 2.156 42 L HA -0.087 4.271 4.340 0.031 0.000 0.208 42 L C 1.783 178.661 176.870 0.014 0.000 1.095 42 L CA 3.515 58.377 54.840 0.036 0.000 0.770 42 L CB -0.366 41.745 42.059 0.087 0.000 0.914 42 L HN -0.077 7.964 8.230 0.039 0.213 0.439 43 V N -0.766 119.137 119.914 -0.019 0.000 2.809 43 V HA -0.468 3.646 4.120 -0.010 0.000 0.256 43 V C 1.975 178.054 176.094 -0.025 0.000 1.080 43 V CA 3.987 66.265 62.300 -0.036 0.000 1.102 43 V CB -0.939 30.827 31.823 -0.096 0.000 0.705 43 V HN -0.519 7.543 8.190 -0.028 0.111 0.475 44 M N 0.756 120.340 119.600 -0.026 0.000 2.160 44 M HA -0.288 4.170 4.480 -0.038 0.000 0.264 44 M C 2.181 178.468 176.300 -0.023 0.000 1.073 44 M CA 4.430 59.713 55.300 -0.028 0.000 1.142 44 M CB 0.197 32.781 32.600 -0.026 0.000 1.358 44 M HN -0.406 7.711 8.290 -0.022 0.160 0.422 45 E N -0.768 119.420 120.200 -0.020 0.000 2.204 45 E HA -0.332 3.994 4.350 -0.041 0.000 0.195 45 E C 2.584 179.154 176.600 -0.051 0.000 0.990 45 E CA 3.049 59.428 56.400 -0.034 0.000 0.821 45 E CB -0.150 29.534 29.700 -0.026 0.000 0.750 45 E HN -0.671 7.682 8.360 -0.013 0.000 0.477 46 L N -0.542 120.677 121.223 -0.007 0.000 2.056 46 L HA -0.247 4.073 4.340 -0.033 0.000 0.207 46 L C 0.912 177.827 176.870 0.076 0.000 1.078 46 L CA 3.617 58.488 54.840 0.052 0.000 0.749 46 L CB 0.062 42.215 42.059 0.158 0.000 0.901 46 L HN -0.548 7.622 8.230 0.005 0.064 0.433 47 E N -1.679 118.555 120.200 0.056 0.000 2.209 47 E HA -0.441 3.993 4.350 0.140 0.000 0.196 47 E C 2.368 178.976 176.600 0.013 0.000 0.993 47 E CA 2.961 59.396 56.400 0.058 0.000 0.819 47 E CB -0.861 28.833 29.700 -0.010 0.000 0.745 47 E HN -0.197 8.086 8.360 0.023 0.091 0.477 48 D N -1.370 119.002 120.400 -0.046 0.000 2.249 48 D HA -0.082 4.530 4.640 -0.047 0.000 0.205 48 D C 1.427 177.633 176.300 -0.158 0.000 0.962 48 D CA 2.637 56.591 54.000 -0.075 0.000 0.860 48 D CB 0.298 41.055 40.800 -0.070 0.000 0.955 48 D HN -0.490 7.699 8.370 -0.048 0.153 0.505 49 E N -0.621 119.394 120.200 -0.309 0.000 2.028 49 E HA -0.250 3.862 4.350 -0.397 0.000 0.191 49 E C 1.182 177.408 176.600 -0.624 0.000 0.988 49 E CA 2.333 58.372 56.400 -0.601 0.000 0.799 49 E CB 0.108 29.166 29.700 -1.071 0.000 0.755 49 E HN -0.565 7.514 8.360 -0.268 0.120 0.447 50 F N -4.751 115.199 119.950 -0.000 0.000 2.641 50 F HA 0.092 4.623 4.527 0.007 0.000 0.302 50 F C -1.160 174.642 175.800 0.004 0.000 1.098 50 F CA -0.412 57.592 58.000 0.006 0.000 1.318 50 F CB 0.440 39.447 39.000 0.013 0.000 1.035 50 F HN -0.764 7.224 8.300 -0.520 0.000 0.551 51 D N -1.328 119.123 120.400 0.084 0.000 3.620 51 D HA -0.362 4.333 4.640 0.025 -0.040 0.237 51 D C -1.190 175.163 176.300 0.089 0.000 1.111 51 D CA 1.605 55.642 54.000 0.061 0.000 1.070 51 D CB -1.029 39.801 40.800 0.050 0.000 0.891 51 D HN -0.263 7.902 8.370 -0.007 0.201 0.412 52 M N 0.495 120.138 119.600 0.072 0.000 2.745 52 M HA 0.275 4.794 4.480 0.066 0.000 0.290 52 M C -2.019 174.280 176.300 -0.002 0.000 1.262 52 M CA -2.019 53.312 55.300 0.051 0.000 0.795 52 M CB 3.536 36.171 32.600 0.058 0.000 1.758 52 M HN 0.354 8.557 8.290 0.053 0.119 0.461 53 E N -0.474 119.704 120.200 -0.036 0.000 2.609 53 E HA 0.165 4.493 4.350 -0.036 0.000 0.208 53 E C -0.998 175.529 176.600 -0.122 0.000 1.013 53 E CA -0.835 55.533 56.400 -0.053 0.000 1.093 53 E CB -0.335 29.352 29.700 -0.021 0.000 1.129 53 E HN 0.254 8.592 8.360 -0.037 0.000 0.450 54 I N 1.063 121.531 120.570 -0.170 0.000 2.578 54 I HA -0.221 3.933 4.170 -0.342 -0.189 0.286 54 I C -0.394 175.642 176.117 -0.136 0.000 1.126 54 I CA 0.738 61.897 61.300 -0.235 0.000 1.380 54 I CB -0.325 37.534 38.000 -0.235 0.000 1.408 54 I HN -0.416 7.640 8.210 -0.132 0.075 0.532 55 S N 6.167 121.794 115.700 -0.121 0.000 2.730 55 S HA 0.110 4.543 4.470 -0.062 0.000 0.284 55 S C 0.905 175.465 174.600 -0.068 0.000 1.153 55 S CA -1.585 56.571 58.200 -0.073 0.000 0.995 55 S CB 2.322 65.490 63.200 -0.053 0.000 1.058 55 S HN -0.097 8.125 8.310 -0.145 0.000 0.552 56 D N 2.336 122.708 120.400 -0.046 0.000 2.265 56 D HA -0.251 4.364 4.640 -0.042 0.000 0.208 56 D C 0.737 177.014 176.300 -0.038 0.000 0.977 56 D CA 3.469 57.446 54.000 -0.038 0.000 0.871 56 D CB 0.037 40.822 40.800 -0.024 0.000 0.925 56 D HN 0.598 8.945 8.370 -0.038 0.000 0.485 57 E N -4.401 115.777 120.200 -0.037 0.000 2.285 57 E HA -0.194 4.143 4.350 -0.021 0.000 0.194 57 E C 1.587 178.165 176.600 -0.037 0.000 0.997 57 E CA 1.729 58.112 56.400 -0.028 0.000 0.845 57 E CB -0.322 29.366 29.700 -0.019 0.000 0.782 57 E HN 0.189 8.479 8.360 -0.039 0.047 0.491 58 D N 1.960 122.319 120.400 -0.068 0.000 2.096 58 D HA -0.207 4.401 4.640 -0.053 0.000 0.207 58 D C 1.758 178.011 176.300 -0.079 0.000 0.976 58 D CA 3.058 57.002 54.000 -0.092 0.000 0.875 58 D CB -0.426 40.250 40.800 -0.206 0.000 1.009 58 D HN 0.116 8.271 8.370 -0.078 0.169 0.449 59 A N -2.454 120.303 122.820 -0.104 0.000 2.054 59 A HA -0.342 3.899 4.320 -0.133 0.000 0.223 59 A C 1.028 178.564 177.584 -0.081 0.000 1.169 59 A CA 2.795 54.764 52.037 -0.112 0.000 0.655 59 A CB -0.549 18.379 19.000 -0.120 0.000 0.812 59 A HN -0.005 8.074 8.150 -0.120 0.000 0.462 60 E N -3.617 116.553 120.200 -0.050 0.000 2.075 60 E HA -0.119 4.217 4.350 -0.023 0.000 0.190 60 E C 0.931 177.522 176.600 -0.014 0.000 0.969 60 E CA 1.818 58.202 56.400 -0.026 0.000 0.815 60 E CB 0.387 30.078 29.700 -0.016 0.000 0.776 60 E HN -0.653 7.629 8.360 -0.051 0.047 0.457 61 K N -3.087 117.307 120.400 -0.011 0.000 2.361 61 K HA -0.037 4.286 4.320 0.005 0.000 0.196 61 K C 0.840 177.446 176.600 0.011 0.000 1.039 61 K CA 0.653 56.942 56.287 0.003 0.000 1.001 61 K CB 1.174 33.679 32.500 0.008 0.000 0.795 61 K HN -0.326 7.795 8.250 -0.018 0.118 0.495 62 I N -0.931 119.643 120.570 0.006 0.000 2.932 62 I HA -0.315 3.891 4.170 0.059 0.000 0.295 62 I C 0.339 176.463 176.117 0.012 0.000 1.227 62 I CA 0.152 61.468 61.300 0.026 0.000 1.429 62 I CB 1.327 39.335 38.000 0.014 0.000 1.339 62 I HN 0.184 8.238 8.210 -0.012 0.149 0.589 63 A N 6.553 129.385 122.820 0.021 0.000 1.958 63 A HA -0.216 4.113 4.320 0.015 0.000 0.221 63 A C -0.719 176.871 177.584 0.010 0.000 1.178 63 A CA 2.351 54.396 52.037 0.014 0.000 0.642 63 A CB -0.191 18.817 19.000 0.013 0.000 0.816 63 A HN 0.483 8.654 8.150 0.034 0.000 0.453 64 T N -9.754 104.797 114.554 -0.006 0.000 2.831 64 T HA 0.003 4.339 4.350 -0.023 0.000 0.333 64 T C -0.359 174.276 174.700 -0.108 0.000 1.684 64 T CA -1.569 60.516 62.100 -0.025 0.000 1.049 64 T CB 1.861 70.745 68.868 0.027 0.000 1.518 64 T HN -0.929 7.293 8.240 -0.005 0.015 0.491 65 V N 2.323 122.070 119.914 -0.277 0.000 2.317 65 V HA -0.433 3.430 4.120 -0.430 0.000 0.251 65 V C 1.715 177.692 176.094 -0.194 0.000 1.065 65 V CA 4.124 66.135 62.300 -0.481 0.000 1.049 65 V CB -0.509 30.476 31.823 -1.397 0.000 0.651 65 V HN 0.870 8.893 8.190 -0.279 0.000 0.450 66 G N -2.382 106.377 108.800 -0.069 0.000 2.446 66 G HA2 -0.404 3.562 3.960 0.010 0.000 0.217 66 G HA3 -0.404 3.574 3.960 0.030 0.000 0.217 66 G C 0.866 175.760 174.900 -0.009 0.000 1.168 66 G CA 2.397 47.496 45.100 -0.000 0.000 0.771 66 G HN 0.155 8.415 8.290 -0.035 0.009 0.551 67 D N 2.067 122.464 120.400 -0.005 0.000 2.190 67 D HA -0.330 4.315 4.640 0.007 0.000 0.200 67 D C 2.047 178.386 176.300 0.065 0.000 0.992 67 D CA 3.717 57.729 54.000 0.020 0.000 0.854 67 D CB -0.215 40.602 40.800 0.028 0.000 0.936 67 D HN -0.268 8.007 8.370 -0.011 0.088 0.462 68 A N -1.227 121.611 122.820 0.029 0.000 1.902 68 A HA -0.311 4.086 4.320 0.128 0.000 0.217 68 A C 1.606 179.214 177.584 0.041 0.000 1.181 68 A CA 3.077 55.139 52.037 0.042 0.000 0.623 68 A CB -0.498 18.462 19.000 -0.067 0.000 0.818 68 A HN -0.302 7.681 8.150 -0.029 0.149 0.443 69 V N -0.525 119.383 119.914 -0.010 0.000 2.295 69 V HA -0.520 3.537 4.120 -0.105 0.000 0.246 69 V C 1.499 177.557 176.094 -0.060 0.000 1.049 69 V CA 3.886 66.153 62.300 -0.056 0.000 1.024 69 V CB 0.063 31.864 31.823 -0.036 0.000 0.648 69 V HN -0.241 7.823 8.190 -0.019 0.115 0.447 70 N N -0.454 118.232 118.700 -0.024 0.000 2.289 70 N HA -0.368 4.335 4.740 -0.062 0.000 0.184 70 N C 2.184 177.671 175.510 -0.038 0.000 1.016 70 N CA 3.194 56.219 53.050 -0.043 0.000 0.872 70 N CB 0.180 38.642 38.487 -0.042 0.000 0.973 70 N HN -0.122 8.182 8.380 -0.008 0.071 0.433 71 Y N -0.675 119.573 120.300 -0.087 0.000 2.224 71 Y HA -0.338 4.177 4.550 -0.059 0.000 0.289 71 Y C 1.341 177.184 175.900 -0.096 0.000 1.146 71 Y CA 3.551 61.606 58.100 -0.074 0.000 1.182 71 Y CB 0.012 38.436 38.460 -0.059 0.000 0.983 71 Y HN 0.209 8.315 8.280 0.136 0.256 0.524 72 I N -2.135 118.469 120.570 0.057 0.000 2.286 72 I HA -0.562 3.613 4.170 0.007 0.000 0.245 72 I C 1.725 177.773 176.117 -0.115 0.000 1.104 72 I CA 3.385 64.624 61.300 -0.101 0.000 1.397 72 I CB -0.163 37.547 38.000 -0.482 0.000 1.072 72 I HN -0.651 7.446 8.210 0.013 0.120 0.417 73 Q N -1.563 118.159 119.800 -0.129 0.000 2.226 73 Q HA -0.278 3.997 4.340 -0.107 0.000 0.204 73 Q C 2.009 177.964 176.000 -0.074 0.000 0.975 73 Q CA 1.811 57.553 55.803 -0.102 0.000 0.866 73 Q CB -0.836 27.847 28.738 -0.092 0.000 0.915 73 Q HN -0.461 7.728 8.270 -0.134 0.000 0.440 74 N N -2.194 116.456 118.700 -0.083 0.000 2.381 74 N HA -0.161 4.525 4.740 -0.090 0.000 0.182 74 N C 0.962 176.441 175.510 -0.051 0.000 1.025 74 N CA 2.074 55.066 53.050 -0.096 0.000 0.888 74 N CB 0.194 38.564 38.487 -0.194 0.000 0.965 74 N HN -0.404 7.808 8.380 -0.086 0.116 0.438 75 Q N -2.508 117.284 119.800 -0.013 0.000 2.339 75 Q HA -0.050 4.300 4.340 0.017 0.000 0.205 75 Q C 0.329 176.333 176.000 0.007 0.000 0.925 75 Q CA 1.206 57.020 55.803 0.019 0.000 0.898 75 Q CB 0.940 29.716 28.738 0.064 0.000 1.013 75 Q HN -0.343 7.752 8.270 -0.012 0.167 0.504 76 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 76 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 76 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 76 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 76 Q HN 0.000 8.144 8.270 -0.028 0.109 0.481