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 2odg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTSQKHRDF VAEPMGEKPV GSLAGIGEVL GKKLEERGFD KAYVVLGQFL DATA SEQUENCE VLKKDEDLFR EWLKDTCGAN AKQSRDCFGC LREWCDAFL 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 4.456 4.480 -0.039 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.081 0.000 1.302 2 T N 1.894 116.423 114.554 -0.042 0.000 4.657 2 T HA -0.125 4.207 4.350 -0.030 0.000 0.215 2 T C 0.031 174.709 174.700 -0.037 0.000 0.756 2 T CA -0.068 62.013 62.100 -0.032 0.000 1.395 2 T CB -1.798 67.061 68.868 -0.016 0.000 1.396 2 T HN 0.211 8.433 8.240 -0.030 0.000 0.898 3 T N 0.069 114.580 114.554 -0.072 0.000 2.898 3 T HA -0.088 4.241 4.350 -0.035 0.000 0.301 3 T C 0.283 174.987 174.700 0.006 0.000 1.049 3 T CA -0.463 61.602 62.100 -0.058 0.000 1.095 3 T CB 0.821 69.580 68.868 -0.181 0.000 0.976 3 T HN 0.149 8.262 8.240 -0.108 0.062 0.539 4 S N 1.427 117.149 115.700 0.037 0.000 2.600 4 S HA -0.023 4.470 4.470 0.038 0.000 0.265 4 S C 1.555 176.209 174.600 0.090 0.000 1.325 4 S CA -0.938 57.293 58.200 0.052 0.000 1.002 4 S CB 0.609 63.837 63.200 0.046 0.000 0.921 4 S HN -0.052 8.278 8.310 0.035 0.000 0.554 5 Q N 2.492 122.340 119.800 0.080 0.000 2.308 5 Q HA -0.338 4.065 4.340 0.105 0.000 0.209 5 Q C 1.473 177.551 176.000 0.129 0.000 0.985 5 Q CA 3.406 59.268 55.803 0.098 0.000 0.881 5 Q CB -0.105 28.677 28.738 0.073 0.000 0.917 5 Q HN 0.685 8.992 8.270 0.061 0.000 0.443 6 K N -1.382 119.091 120.400 0.122 0.000 2.097 6 K HA -0.334 4.071 4.320 0.143 0.000 0.206 6 K C 2.010 178.725 176.600 0.191 0.000 1.049 6 K CA 3.463 59.833 56.287 0.139 0.000 0.933 6 K CB -0.626 31.929 32.500 0.091 0.000 0.717 6 K HN 0.321 8.574 8.250 0.098 0.056 0.442 7 H N 0.048 119.169 119.070 0.086 0.000 2.290 7 H HA -0.290 4.318 4.556 0.086 0.000 0.298 7 H C 2.121 177.554 175.328 0.175 0.000 1.087 7 H CA 3.843 59.953 56.048 0.103 0.000 1.291 7 H CB 0.199 29.994 29.762 0.054 0.000 1.369 7 H HN -0.012 8.306 8.280 0.243 0.108 0.492 8 R N -2.984 117.681 120.500 0.276 0.000 2.092 8 R HA -0.287 4.155 4.340 0.171 0.000 0.231 8 R C 1.141 177.529 176.300 0.146 0.000 1.119 8 R CA 3.172 59.388 56.100 0.192 0.000 0.970 8 R CB -0.198 30.211 30.300 0.180 0.000 0.864 8 R HN -0.379 8.082 8.270 0.318 0.000 0.440 9 D N -2.273 118.224 120.400 0.162 0.000 2.144 9 D HA -0.146 4.565 4.640 0.117 0.000 0.200 9 D C 1.608 178.022 176.300 0.190 0.000 0.978 9 D CA 2.808 56.898 54.000 0.149 0.000 0.833 9 D CB 0.049 40.930 40.800 0.135 0.000 0.961 9 D HN -0.170 8.302 8.370 0.171 0.000 0.470 10 F N 0.831 120.821 119.950 0.067 0.000 2.102 10 F HA -0.312 4.268 4.527 0.090 0.000 0.298 10 F C 1.875 177.840 175.800 0.275 0.000 1.105 10 F CA 3.304 61.364 58.000 0.100 0.000 1.239 10 F CB 0.656 39.663 39.000 0.013 0.000 0.991 10 F HN 0.036 8.412 8.300 0.328 0.120 0.474 11 V N -5.761 114.364 119.914 0.352 0.000 3.630 11 V HA -0.013 4.439 4.120 0.554 0.000 0.273 11 V C -0.422 175.782 176.094 0.183 0.000 1.248 11 V CA 1.469 63.960 62.300 0.319 0.000 1.170 11 V CB -0.857 31.038 31.823 0.119 0.000 0.899 11 V HN -0.270 8.082 8.190 0.270 0.000 0.457 12 A N -0.145 122.778 122.820 0.172 0.000 2.252 12 A HA 0.243 4.580 4.320 0.028 0.000 0.213 12 A C -1.029 176.647 177.584 0.152 0.000 1.188 12 A CA 0.634 52.730 52.037 0.099 0.000 0.863 12 A CB 1.053 20.100 19.000 0.079 0.000 0.893 12 A HN -0.242 7.797 8.150 0.185 0.222 0.495 13 E N -3.178 117.166 120.200 0.240 0.000 2.392 13 E HA 0.327 4.856 4.350 0.298 0.000 0.279 13 E C -3.021 173.641 176.600 0.102 0.000 0.964 13 E CA -3.391 53.145 56.400 0.227 0.000 0.777 13 E CB -0.449 29.304 29.700 0.087 0.000 1.249 13 E HN -0.714 7.784 8.360 0.230 0.000 0.449 14 P HA -0.226 3.632 4.420 -0.936 0.000 0.271 14 P C -0.617 176.473 177.300 -0.350 0.000 1.197 14 P CA 0.456 63.333 63.100 -0.372 0.000 0.777 14 P CB 0.554 32.171 31.700 -0.138 0.000 0.827 15 M N -3.621 115.715 119.600 -0.440 0.000 2.435 15 M HA -0.038 4.097 4.480 -0.574 0.000 0.265 15 M C 1.360 177.540 176.300 -0.200 0.000 1.104 15 M CA 1.668 56.673 55.300 -0.492 0.000 1.140 15 M CB 0.693 32.879 32.600 -0.690 0.000 1.372 15 M HN -0.060 7.995 8.290 -0.392 0.000 0.456 16 G N 0.597 109.304 108.800 -0.156 0.000 2.582 16 G HA2 -0.379 3.531 3.960 -0.082 0.000 0.288 16 G HA3 -0.379 3.547 3.960 -0.055 0.000 0.288 16 G C -0.923 173.965 174.900 -0.020 0.000 1.247 16 G CA 0.584 45.638 45.100 -0.077 0.000 0.972 16 G HN -0.207 7.971 8.290 -0.187 0.000 0.557 17 E N 2.619 122.833 120.200 0.023 0.000 2.499 17 E HA 0.050 4.525 4.350 0.209 0.000 0.207 17 E C -0.357 176.300 176.600 0.095 0.000 1.034 17 E CA -0.682 55.782 56.400 0.106 0.000 1.098 17 E CB -0.320 29.429 29.700 0.082 0.000 1.148 17 E HN 0.234 8.598 8.360 0.006 0.000 0.447 18 K N 1.496 121.939 120.400 0.073 0.000 2.469 18 K HA -0.031 4.323 4.320 0.057 0.000 0.274 18 K C -1.882 174.759 176.600 0.070 0.000 0.983 18 K CA -0.584 55.746 56.287 0.070 0.000 0.974 18 K CB -0.435 32.118 32.500 0.089 0.000 0.913 18 K HN -0.770 7.424 8.250 0.052 0.087 0.493 19 P HA -0.059 4.377 4.420 0.027 0.000 0.269 19 P C 0.961 178.273 177.300 0.019 0.000 1.215 19 P CA -0.553 62.566 63.100 0.031 0.000 0.780 19 P CB 0.942 32.657 31.700 0.026 0.000 0.898 20 V N 2.870 122.787 119.914 0.005 0.000 2.324 20 V HA -0.411 3.697 4.120 -0.020 0.000 0.250 20 V C 1.545 177.626 176.094 -0.021 0.000 1.060 20 V CA 3.438 65.734 62.300 -0.008 0.000 1.042 20 V CB -0.144 31.688 31.823 0.014 0.000 0.650 20 V HN 0.074 8.267 8.190 0.006 0.000 0.450 21 G N -3.794 105.001 108.800 -0.008 0.000 2.615 21 G HA2 -0.406 3.541 3.960 -0.021 0.000 0.213 21 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.213 21 G C 0.289 175.178 174.900 -0.018 0.000 1.135 21 G CA 1.423 46.515 45.100 -0.014 0.000 0.772 21 G HN 0.139 8.425 8.290 0.002 0.006 0.542 22 S N -0.198 115.493 115.700 -0.014 0.000 2.470 22 S HA -0.047 4.430 4.470 0.013 0.000 0.225 22 S C 0.633 175.177 174.600 -0.094 0.000 1.006 22 S CA 0.214 58.413 58.200 -0.001 0.000 0.934 22 S CB 0.306 63.545 63.200 0.065 0.000 0.778 22 S HN -0.326 7.747 8.310 -0.008 0.232 0.517 23 L N 2.119 123.229 121.223 -0.188 0.000 2.490 23 L HA -0.169 3.709 4.340 -0.770 0.000 0.274 23 L C -0.417 176.306 176.870 -0.245 0.000 1.201 23 L CA 0.419 55.017 54.840 -0.404 0.000 0.869 23 L CB 0.287 42.141 42.059 -0.342 0.000 1.123 23 L HN -0.496 7.521 8.230 -0.128 0.136 0.484 24 A N 2.998 125.656 122.820 -0.270 0.000 2.520 24 A HA -0.089 4.203 4.320 -0.047 0.000 0.245 24 A C 0.638 178.194 177.584 -0.047 0.000 1.072 24 A CA 1.398 53.384 52.037 -0.085 0.000 0.761 24 A CB 0.194 19.204 19.000 0.016 0.000 1.004 24 A HN 0.321 8.190 8.150 -0.468 0.000 0.499 25 G N 1.843 110.636 108.800 -0.013 0.000 2.258 25 G HA2 -0.257 3.712 3.960 0.014 0.000 0.233 25 G HA3 -0.257 3.830 3.960 0.029 -0.110 0.233 25 G C -0.520 174.379 174.900 -0.001 0.000 1.006 25 G CA 0.332 45.438 45.100 0.009 0.000 0.620 25 G HN 0.375 8.659 8.290 -0.009 0.000 0.511 26 I N 3.041 123.598 120.570 -0.023 0.000 2.297 26 I HA 0.091 4.249 4.170 -0.020 0.000 0.291 26 I C -0.175 175.928 176.117 -0.024 0.000 1.033 26 I CA -1.554 59.730 61.300 -0.026 0.000 1.253 26 I CB -1.689 36.287 38.000 -0.040 0.000 1.396 26 I HN -0.388 7.701 8.210 -0.043 0.095 0.476 27 G N 7.067 115.856 108.800 -0.019 0.000 2.535 27 G HA2 0.221 4.175 3.960 -0.011 0.000 0.303 27 G HA3 0.221 4.173 3.960 -0.013 0.000 0.303 27 G C -0.086 174.806 174.900 -0.014 0.000 1.237 27 G CA -1.489 43.603 45.100 -0.014 0.000 0.986 27 G HN -0.166 8.111 8.290 -0.021 0.000 0.494 28 E N 0.266 120.460 120.200 -0.009 0.000 2.118 28 E HA -0.382 3.964 4.350 -0.006 0.000 0.195 28 E C 2.294 178.887 176.600 -0.012 0.000 0.992 28 E CA 3.362 59.758 56.400 -0.008 0.000 0.804 28 E CB -0.177 29.521 29.700 -0.004 0.000 0.741 28 E HN 0.441 8.797 8.360 -0.007 0.000 0.458 29 V N 0.273 120.178 119.914 -0.015 0.000 2.307 29 V HA -0.344 3.766 4.120 -0.018 0.000 0.245 29 V C 1.636 177.713 176.094 -0.028 0.000 1.045 29 V CA 3.725 66.013 62.300 -0.020 0.000 1.024 29 V CB -0.434 31.376 31.823 -0.022 0.000 0.651 29 V HN -0.251 7.924 8.190 -0.014 0.007 0.449 30 L N -1.741 119.462 121.223 -0.033 0.000 2.093 30 L HA -0.375 3.930 4.340 -0.060 0.000 0.208 30 L C 1.924 178.769 176.870 -0.041 0.000 1.085 30 L CA 2.442 57.254 54.840 -0.047 0.000 0.755 30 L CB -0.821 41.210 42.059 -0.048 0.000 0.904 30 L HN -0.256 7.957 8.230 -0.028 0.000 0.435 31 G N -1.827 106.957 108.800 -0.026 0.000 2.450 31 G HA2 -0.410 3.541 3.960 -0.016 0.000 0.220 31 G HA3 -0.410 3.545 3.960 -0.009 0.000 0.220 31 G C 0.899 175.797 174.900 -0.003 0.000 1.130 31 G CA 2.017 47.108 45.100 -0.014 0.000 0.760 31 G HN 0.656 8.819 8.290 -0.024 0.113 0.557 32 K N 1.824 122.219 120.400 -0.009 0.000 2.057 32 K HA -0.194 4.130 4.320 0.006 0.000 0.206 32 K C 2.413 179.010 176.600 -0.005 0.000 1.050 32 K CA 3.037 59.322 56.287 -0.003 0.000 0.935 32 K CB 0.056 32.551 32.500 -0.009 0.000 0.715 32 K HN -0.401 7.728 8.250 -0.014 0.113 0.439 33 K N -0.862 119.524 120.400 -0.024 0.000 2.057 33 K HA -0.251 4.052 4.320 -0.028 0.000 0.206 33 K C 2.607 179.195 176.600 -0.020 0.000 1.050 33 K CA 3.279 59.543 56.287 -0.038 0.000 0.935 33 K CB -0.077 32.376 32.500 -0.077 0.000 0.715 33 K HN -0.751 7.395 8.250 -0.033 0.084 0.439 34 L N -1.805 119.404 121.223 -0.023 0.000 2.083 34 L HA -0.406 3.939 4.340 0.008 0.000 0.209 34 L C 1.905 178.888 176.870 0.188 0.000 1.083 34 L CA 3.237 58.099 54.840 0.038 0.000 0.752 34 L CB -0.413 41.628 42.059 -0.030 0.000 0.899 34 L HN -0.187 8.018 8.230 -0.042 0.000 0.433 35 E N 0.181 120.446 120.200 0.109 0.000 2.085 35 E HA -0.395 4.089 4.350 0.126 -0.058 0.194 35 E C 2.954 179.603 176.600 0.082 0.000 0.994 35 E CA 3.113 59.572 56.400 0.098 0.000 0.801 35 E CB -0.309 29.419 29.700 0.047 0.000 0.743 35 E HN -0.043 8.274 8.360 0.058 0.077 0.453 36 E N -1.210 119.026 120.200 0.059 0.000 2.338 36 E HA -0.204 4.164 4.350 0.029 0.000 0.197 36 E C 1.426 178.066 176.600 0.067 0.000 1.007 36 E CA 1.990 58.415 56.400 0.041 0.000 0.849 36 E CB -0.082 29.629 29.700 0.017 0.000 0.774 36 E HN -0.364 7.942 8.360 0.046 0.082 0.506 37 R N -3.252 117.329 120.500 0.135 0.000 2.310 37 R HA 0.033 4.451 4.340 0.129 0.000 0.202 37 R C 0.253 176.673 176.300 0.200 0.000 0.933 37 R CA -0.828 55.398 56.100 0.210 0.000 1.054 37 R CB -0.352 30.139 30.300 0.318 0.000 0.985 37 R HN -0.613 7.556 8.270 0.152 0.193 0.489 38 G N -1.809 107.042 108.800 0.085 0.000 2.163 38 G HA2 -0.303 3.601 3.960 -0.093 0.000 0.213 38 G HA3 -0.303 3.519 3.960 -0.229 0.000 0.213 38 G C -0.340 174.366 174.900 -0.323 0.000 0.991 38 G CA -0.167 44.849 45.100 -0.140 0.000 0.653 38 G HN -0.110 8.051 8.290 0.105 0.192 0.518 39 F N 1.726 121.672 119.950 -0.006 0.000 2.387 39 F HA 0.188 4.658 4.527 -0.094 0.000 0.332 39 F C -0.398 175.357 175.800 -0.074 0.000 1.174 39 F CA -1.520 56.452 58.000 -0.047 0.000 1.257 39 F CB -1.140 37.867 39.000 0.012 0.000 1.569 39 F HN -0.242 8.229 8.300 0.356 0.043 0.554 40 D N 0.372 120.769 120.400 -0.006 0.000 2.347 40 D HA -0.098 4.557 4.640 0.025 0.000 0.213 40 D C -0.507 175.770 176.300 -0.039 0.000 0.985 40 D CA 0.391 54.386 54.000 -0.007 0.000 0.879 40 D CB 0.409 41.197 40.800 -0.020 0.000 0.919 40 D HN -0.183 8.136 8.370 -0.085 0.000 0.526 41 K N -3.146 117.175 120.400 -0.133 0.000 2.385 41 K HA 0.361 4.644 4.320 -0.062 0.000 0.248 41 K C 0.278 176.748 176.600 -0.216 0.000 0.955 41 K CA -2.060 54.112 56.287 -0.191 0.000 0.816 41 K CB 2.876 35.157 32.500 -0.365 0.000 1.250 41 K HN -0.808 7.283 8.250 -0.174 0.055 0.434 42 A N 3.103 125.867 122.820 -0.093 0.000 1.933 42 A HA -0.242 4.051 4.320 -0.045 0.000 0.218 42 A C 0.771 178.308 177.584 -0.078 0.000 1.175 42 A CA 3.220 55.227 52.037 -0.050 0.000 0.628 42 A CB -0.177 18.841 19.000 0.031 0.000 0.814 42 A HN 0.251 8.388 8.150 -0.021 0.000 0.444 43 Y N -5.092 115.194 120.300 -0.023 0.000 2.483 43 Y HA -0.235 4.232 4.550 -0.138 0.000 0.291 43 Y C 1.175 177.086 175.900 0.018 0.000 1.143 43 Y CA 0.709 58.770 58.100 -0.066 0.000 1.289 43 Y CB -1.623 36.781 38.460 -0.092 0.000 0.983 43 Y HN 0.092 8.400 8.280 0.046 0.000 0.556 44 V N -0.593 118.992 119.914 -0.548 0.000 2.591 44 V HA -0.308 3.762 4.120 -0.085 0.000 0.249 44 V C 1.440 177.686 176.094 0.252 0.000 1.053 44 V CA 2.193 64.384 62.300 -0.182 0.000 1.068 44 V CB -0.838 30.802 31.823 -0.305 0.000 0.689 44 V HN -0.521 7.049 8.190 -0.760 0.164 0.462 45 V N 0.343 120.378 119.914 0.201 0.000 2.488 45 V HA -0.421 3.713 4.120 0.024 0.000 0.246 45 V C 1.645 177.786 176.094 0.078 0.000 1.046 45 V CA 4.283 66.641 62.300 0.097 0.000 1.053 45 V CB 0.047 31.869 31.823 -0.001 0.000 0.679 45 V HN -0.659 7.435 8.190 0.055 0.129 0.458 46 L N -0.696 120.556 121.223 0.049 0.000 2.079 46 L HA -0.277 4.093 4.340 0.051 0.000 0.210 46 L C 1.666 178.624 176.870 0.146 0.000 1.081 46 L CA 2.955 57.829 54.840 0.056 0.000 0.752 46 L CB -0.573 41.447 42.059 -0.064 0.000 0.896 46 L HN 0.155 8.397 8.230 0.019 0.000 0.433 47 G N -3.167 105.713 108.800 0.133 0.000 2.440 47 G HA2 -0.477 3.559 3.960 0.127 0.000 0.218 47 G HA3 -0.477 3.561 3.960 0.131 0.000 0.218 47 G C 0.654 175.606 174.900 0.086 0.000 1.154 47 G CA 2.294 47.470 45.100 0.127 0.000 0.767 47 G HN -0.420 7.846 8.290 0.128 0.101 0.552 48 Q N 2.611 122.445 119.800 0.056 0.000 2.096 48 Q HA -0.274 3.974 4.340 -0.153 0.000 0.204 48 Q C 1.832 177.825 176.000 -0.011 0.000 0.982 48 Q CA 2.514 58.239 55.803 -0.130 0.000 0.850 48 Q CB -0.599 27.829 28.738 -0.516 0.000 0.901 48 Q HN -0.697 7.532 8.270 0.103 0.103 0.422 49 F N 0.544 120.493 119.950 -0.001 0.000 2.171 49 F HA -0.398 4.230 4.527 0.167 0.000 0.300 49 F C 1.235 177.031 175.800 -0.007 0.000 1.090 49 F CA 3.409 61.427 58.000 0.029 0.000 1.293 49 F CB 0.060 38.998 39.000 -0.103 0.000 1.013 49 F HN -0.704 7.680 8.300 0.280 0.084 0.486 50 L N -2.480 118.757 121.223 0.024 0.000 2.093 50 L HA -0.329 3.914 4.340 -0.161 0.000 0.208 50 L C 2.582 179.390 176.870 -0.104 0.000 1.085 50 L CA 3.056 57.860 54.840 -0.060 0.000 0.755 50 L CB -0.342 41.759 42.059 0.071 0.000 0.904 50 L HN -0.346 7.894 8.230 0.177 0.096 0.435 51 V N -0.305 119.567 119.914 -0.070 0.000 2.626 51 V HA -0.349 3.742 4.120 -0.049 0.000 0.252 51 V C 1.351 177.387 176.094 -0.098 0.000 1.067 51 V CA 3.595 65.853 62.300 -0.070 0.000 1.081 51 V CB -0.446 31.339 31.823 -0.065 0.000 0.686 51 V HN -0.013 8.075 8.190 -0.038 0.080 0.468 52 L N -3.538 117.602 121.223 -0.139 0.000 2.627 52 L HA 0.063 4.362 4.340 -0.068 0.000 0.232 52 L C -0.470 176.304 176.870 -0.161 0.000 1.150 52 L CA -0.516 54.257 54.840 -0.112 0.000 0.917 52 L CB -0.779 41.255 42.059 -0.042 0.000 1.104 52 L HN -0.475 7.529 8.230 -0.159 0.130 0.445 53 K N -2.651 117.627 120.400 -0.203 0.000 3.012 53 K HA -0.443 3.769 4.320 -0.181 0.000 0.259 53 K C -1.062 175.380 176.600 -0.265 0.000 0.989 53 K CA 0.967 57.141 56.287 -0.188 0.000 0.728 53 K CB -2.819 29.629 32.500 -0.086 0.000 1.260 53 K HN -0.477 7.469 8.250 -0.188 0.191 0.480 54 K N -9.389 110.649 120.400 -0.603 0.000 3.193 54 K HA -0.477 2.866 4.320 -1.628 0.000 0.294 54 K C -1.202 175.383 176.600 -0.025 0.000 1.185 54 K CA 1.125 57.013 56.287 -0.664 0.000 0.866 54 K CB -1.926 30.400 32.500 -0.291 0.000 1.227 54 K HN -0.358 7.393 8.250 -0.812 0.012 0.467 55 D N 0.402 120.797 120.400 -0.009 0.000 2.349 55 D HA -0.127 4.579 4.640 0.109 0.000 0.266 55 D C 0.338 176.790 176.300 0.254 0.000 1.293 55 D CA 0.509 54.578 54.000 0.115 0.000 0.926 55 D CB 0.523 41.365 40.800 0.070 0.000 1.090 55 D HN -0.109 8.014 8.370 -0.108 0.182 0.502 56 E N 6.300 126.645 120.200 0.242 0.000 2.077 56 E HA -0.422 4.153 4.350 0.376 0.000 0.193 56 E C 1.505 178.196 176.600 0.152 0.000 0.989 56 E CA 3.569 60.042 56.400 0.121 0.000 0.800 56 E CB 0.128 29.576 29.700 -0.419 0.000 0.746 56 E HN 0.103 8.575 8.360 0.186 0.000 0.452 57 D N -0.240 120.217 120.400 0.095 0.000 2.117 57 D HA -0.162 4.521 4.640 0.072 0.000 0.198 57 D C 2.689 179.070 176.300 0.136 0.000 0.982 57 D CA 3.088 57.141 54.000 0.088 0.000 0.828 57 D CB -0.269 40.561 40.800 0.050 0.000 0.967 57 D HN -0.383 8.084 8.370 0.070 -0.056 0.464 58 L N -0.345 120.972 121.223 0.157 0.000 2.072 58 L HA -0.274 4.147 4.340 0.135 0.000 0.205 58 L C 2.216 179.236 176.870 0.249 0.000 1.079 58 L CA 2.742 57.682 54.840 0.166 0.000 0.752 58 L CB 0.075 42.211 42.059 0.128 0.000 0.906 58 L HN 0.634 9.670 8.230 0.146 -0.718 0.436 59 F N 0.403 120.465 119.950 0.186 0.000 2.102 59 F HA -0.465 4.221 4.527 0.264 0.000 0.298 59 F C 1.323 177.297 175.800 0.291 0.000 1.105 59 F CA 4.339 62.506 58.000 0.278 0.000 1.239 59 F CB 0.210 39.452 39.000 0.404 0.000 0.991 59 F HN 0.506 8.958 8.300 0.432 0.107 0.474 60 R N -2.084 118.625 120.500 0.348 0.000 2.081 60 R HA -0.494 3.924 4.340 0.130 0.000 0.235 60 R C 2.509 178.827 176.300 0.029 0.000 1.131 60 R CA 4.012 60.210 56.100 0.164 0.000 0.960 60 R CB -0.331 30.074 30.300 0.174 0.000 0.856 60 R HN 0.216 8.762 8.270 0.459 0.000 0.436 61 E N 0.024 120.262 120.200 0.064 0.000 2.072 61 E HA -0.341 4.003 4.350 -0.010 0.000 0.191 61 E C 1.987 178.581 176.600 -0.009 0.000 0.985 61 E CA 3.224 59.638 56.400 0.023 0.000 0.801 61 E CB -0.109 29.622 29.700 0.051 0.000 0.750 61 E HN -0.277 8.151 8.360 0.114 0.000 0.452 62 W N 1.682 122.892 121.300 -0.149 0.000 2.355 62 W HA -0.343 4.241 4.660 -0.126 0.000 0.309 62 W C 1.951 178.301 176.519 -0.282 0.000 1.206 62 W CA 4.541 61.770 57.345 -0.194 0.000 1.284 62 W CB 0.132 29.468 29.460 -0.206 0.000 1.145 62 W HN 0.433 8.548 8.180 0.189 0.179 0.502 63 L N -0.856 120.228 121.223 -0.232 0.000 2.017 63 L HA -0.436 3.509 4.340 -0.659 0.000 0.208 63 L C 1.761 178.400 176.870 -0.386 0.000 1.073 63 L CA 3.648 58.233 54.840 -0.423 0.000 0.745 63 L CB -0.306 41.524 42.059 -0.383 0.000 0.894 63 L HN 0.393 8.515 8.230 -0.180 0.000 0.432 64 K N -1.176 119.077 120.400 -0.246 0.000 2.026 64 K HA -0.383 3.936 4.320 -0.162 -0.096 0.208 64 K C 2.528 178.992 176.600 -0.226 0.000 1.048 64 K CA 3.741 59.919 56.287 -0.182 0.000 0.929 64 K CB -0.425 32.014 32.500 -0.102 0.000 0.713 64 K HN -0.069 8.063 8.250 -0.196 0.000 0.439 65 D N -2.122 118.126 120.400 -0.252 0.000 2.178 65 D HA -0.122 4.410 4.640 -0.180 0.000 0.202 65 D C 2.092 178.175 176.300 -0.361 0.000 0.974 65 D CA 2.725 56.576 54.000 -0.249 0.000 0.841 65 D CB 0.014 40.693 40.800 -0.202 0.000 0.953 65 D HN 0.109 8.224 8.370 -0.232 0.116 0.478 66 T N -0.091 114.105 114.554 -0.596 0.000 2.896 66 T HA -0.071 3.946 4.350 -0.555 0.000 0.263 66 T C 1.420 175.853 174.700 -0.445 0.000 1.050 66 T CA 4.002 65.682 62.100 -0.701 0.000 1.140 66 T CB 0.889 68.894 68.868 -1.439 0.000 0.877 66 T HN 0.263 7.878 8.240 -0.690 0.210 0.457 67 C N -4.758 114.316 119.300 -0.377 0.000 3.480 67 C HA 0.307 4.645 4.460 -0.203 0.000 0.480 67 C C -0.108 174.781 174.990 -0.169 0.000 1.410 67 C CA -1.087 57.789 59.018 -0.237 0.000 2.172 67 C CB 3.749 31.356 27.740 -0.221 0.000 3.162 67 C HN 0.285 8.266 8.230 -0.415 0.000 0.635 68 G N 0.977 109.674 108.800 -0.171 0.000 2.148 68 G HA2 -0.355 3.615 3.960 -0.114 0.000 0.203 68 G HA3 -0.355 3.546 3.960 -0.099 0.000 0.203 68 G C -0.741 174.103 174.900 -0.092 0.000 0.993 68 G CA -0.171 44.860 45.100 -0.116 0.000 0.661 68 G HN -0.203 7.855 8.290 -0.216 0.102 0.518 69 A N -0.148 122.610 122.820 -0.103 0.000 2.536 69 A HA -0.243 4.045 4.320 -0.053 0.000 0.234 69 A C -0.330 177.228 177.584 -0.043 0.000 1.076 69 A CA 0.678 52.677 52.037 -0.064 0.000 0.769 69 A CB 0.637 19.602 19.000 -0.058 0.000 1.020 69 A HN -0.589 7.477 8.150 -0.141 0.000 0.508 70 N N 0.531 119.217 118.700 -0.022 0.000 2.434 70 N HA 0.010 4.738 4.740 -0.021 0.000 0.266 70 N C 1.295 176.806 175.510 0.003 0.000 1.223 70 N CA -0.665 52.377 53.050 -0.013 0.000 0.972 70 N CB 0.969 39.450 38.487 -0.010 0.000 1.207 70 N HN -0.035 8.334 8.380 -0.018 0.000 0.525 71 A N 0.820 123.642 122.820 0.004 0.000 1.978 71 A HA -0.258 4.077 4.320 0.024 0.000 0.220 71 A C 1.983 179.583 177.584 0.026 0.000 1.170 71 A CA 3.227 55.274 52.037 0.016 0.000 0.636 71 A CB -0.179 18.825 19.000 0.006 0.000 0.810 71 A HN 0.501 8.649 8.150 -0.003 0.000 0.448 72 K N -2.298 118.113 120.400 0.018 0.000 2.031 72 K HA -0.332 4.000 4.320 0.019 0.000 0.205 72 K C 1.937 178.558 176.600 0.034 0.000 1.049 72 K CA 2.734 59.033 56.287 0.020 0.000 0.939 72 K CB -0.481 32.025 32.500 0.009 0.000 0.717 72 K HN 0.071 8.307 8.250 0.009 0.019 0.438 73 Q N -2.741 117.078 119.800 0.032 0.000 2.224 73 Q HA -0.251 4.110 4.340 0.036 0.000 0.203 73 Q C 2.298 178.351 176.000 0.087 0.000 0.970 73 Q CA 3.009 58.837 55.803 0.041 0.000 0.865 73 Q CB -0.003 28.747 28.738 0.020 0.000 0.922 73 Q HN 0.157 8.439 8.270 0.020 0.000 0.445 74 S N -0.595 115.171 115.700 0.109 0.000 2.406 74 S HA -0.330 4.308 4.470 0.280 0.000 0.228 74 S C 1.670 176.427 174.600 0.261 0.000 1.020 74 S CA 3.587 61.922 58.200 0.225 0.000 0.965 74 S CB -0.227 63.092 63.200 0.198 0.000 0.798 74 S HN -0.157 8.179 8.310 0.075 0.020 0.488 75 R N 1.442 122.036 120.500 0.156 0.000 2.096 75 R HA -0.327 4.107 4.340 0.157 0.000 0.235 75 R C 2.061 178.453 176.300 0.153 0.000 1.127 75 R CA 3.790 59.973 56.100 0.138 0.000 0.968 75 R CB -0.243 30.096 30.300 0.064 0.000 0.861 75 R HN -0.827 7.420 8.270 0.109 0.088 0.440 76 D N -0.611 119.853 120.400 0.108 0.000 2.144 76 D HA -0.141 4.537 4.640 0.063 0.000 0.200 76 D C 2.226 178.577 176.300 0.086 0.000 0.978 76 D CA 3.149 57.198 54.000 0.080 0.000 0.833 76 D CB -0.552 40.276 40.800 0.047 0.000 0.961 76 D HN -0.596 7.825 8.370 0.093 0.005 0.470 77 C N -0.464 118.899 119.300 0.105 0.000 2.446 77 C HA -0.142 4.374 4.460 -0.063 -0.094 0.277 77 C C 1.900 176.794 174.990 -0.160 0.000 1.275 77 C CA 3.349 62.387 59.018 0.032 0.000 1.727 77 C CB -0.828 27.066 27.740 0.257 0.000 2.010 77 C HN -0.670 7.570 8.230 0.156 0.084 0.486 78 F N 2.219 122.039 119.950 -0.216 0.000 2.026 78 F HA -0.420 3.574 4.527 -0.887 0.000 0.296 78 F C 1.526 177.142 175.800 -0.306 0.000 1.133 78 F CA 4.776 62.522 58.000 -0.422 0.000 1.188 78 F CB -0.037 38.886 39.000 -0.127 0.000 0.968 78 F HN 0.437 8.892 8.300 0.259 0.000 0.476 79 G N -3.048 105.838 108.800 0.143 0.000 2.432 79 G HA2 -0.431 3.554 3.960 0.042 0.000 0.219 79 G HA3 -0.431 3.659 3.960 0.217 0.000 0.219 79 G C 0.789 175.718 174.900 0.048 0.000 1.135 79 G CA 2.225 47.387 45.100 0.105 0.000 0.767 79 G HN 0.046 8.542 8.290 0.343 0.000 0.550 80 C N 2.581 121.909 119.300 0.046 0.000 2.453 80 C HA -0.285 4.171 4.460 -0.006 0.000 0.277 80 C C 1.470 176.348 174.990 -0.186 0.000 1.262 80 C CA 2.372 61.380 59.018 -0.016 0.000 1.718 80 C CB -0.583 27.143 27.740 -0.024 0.000 2.031 80 C HN -0.097 8.062 8.230 0.032 0.091 0.480 81 L N -0.590 120.382 121.223 -0.418 0.000 2.072 81 L HA -0.415 3.789 4.340 -0.226 0.000 0.205 81 L C 2.105 178.654 176.870 -0.535 0.000 1.079 81 L CA 3.055 57.579 54.840 -0.527 0.000 0.752 81 L CB -0.525 40.941 42.059 -0.987 0.000 0.906 81 L HN 0.553 8.373 8.230 -0.480 0.123 0.436 82 R N -0.764 119.252 120.500 -0.808 0.000 2.075 82 R HA -0.422 3.707 4.340 -0.353 0.000 0.232 82 R C 1.991 178.228 176.300 -0.105 0.000 1.126 82 R CA 3.606 59.413 56.100 -0.488 0.000 0.963 82 R CB -0.065 29.853 30.300 -0.637 0.000 0.858 82 R HN 0.525 8.107 8.270 -0.959 0.113 0.435 83 E N -0.539 119.632 120.200 -0.048 0.000 2.107 83 E HA -0.272 4.273 4.350 0.020 -0.182 0.191 83 E C 1.928 178.591 176.600 0.104 0.000 0.982 83 E CA 2.660 59.083 56.400 0.037 0.000 0.809 83 E CB -0.239 29.500 29.700 0.064 0.000 0.756 83 E HN 0.075 8.265 8.360 -0.097 0.113 0.459 84 W N 1.029 122.356 121.300 0.046 0.000 2.358 84 W HA -0.340 4.502 4.660 0.302 0.000 0.303 84 W C 1.756 178.412 176.519 0.229 0.000 1.208 84 W CA 4.243 61.727 57.345 0.232 0.000 1.274 84 W CB 0.063 29.716 29.460 0.321 0.000 1.138 84 W HN -0.430 7.927 8.180 0.296 0.000 0.515 85 C N -1.758 117.787 119.300 0.408 0.000 2.429 85 C HA -0.611 4.035 4.460 0.309 0.000 0.277 85 C C 2.271 177.262 174.990 0.002 0.000 1.262 85 C CA 5.269 64.439 59.018 0.253 0.000 1.733 85 C CB -0.522 27.401 27.740 0.305 0.000 2.010 85 C HN -0.103 8.375 8.230 0.412 -0.001 0.483 86 D N 0.599 120.990 120.400 -0.016 0.000 2.182 86 D HA -0.203 4.409 4.640 -0.047 0.000 0.201 86 D C 1.245 177.425 176.300 -0.200 0.000 0.986 86 D CA 3.103 57.058 54.000 -0.076 0.000 0.847 86 D CB -0.559 40.213 40.800 -0.046 0.000 0.942 86 D HN -0.302 7.992 8.370 0.031 0.095 0.467 87 A N -2.986 119.629 122.820 -0.341 0.000 1.997 87 A HA -0.018 4.023 4.320 -0.465 0.000 0.212 87 A C 0.973 178.019 177.584 -0.897 0.000 1.178 87 A CA 1.725 53.388 52.037 -0.623 0.000 0.698 87 A CB 0.818 19.343 19.000 -0.791 0.000 0.842 87 A HN -0.484 7.378 8.150 -0.285 0.117 0.458 88 F N -4.164 115.338 119.950 -0.747 0.000 2.682 88 F HA 0.243 4.389 4.527 -0.634 0.000 0.308 88 F C -0.331 175.150 175.800 -0.531 0.000 1.093 88 F CA 0.182 57.630 58.000 -0.920 0.000 1.244 88 F CB 2.127 39.757 39.000 -2.284 0.000 1.052 88 F HN 0.344 8.130 8.300 -0.670 0.112 0.573 89 L N 0.000 121.119 121.223 -0.174 0.000 2.949 89 L HA 0.000 4.353 4.340 0.021 0.000 0.249 89 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 89 L CB 0.000 42.142 42.059 0.138 0.000 0.961 89 L HN 0.000 7.996 8.230 -0.223 0.100 0.502