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 2fvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKETIDKVS DIVKEKLALG ADVVVTADSE FSKLGADSLD TVEIVMNLEE DATA SEQUENCE EFGINVDEDK AQDISTIQQA ADVIEGLLEK KA 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 4.333 4.320 0.022 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 K N 0.475 120.893 120.400 0.029 0.000 2.118 2 K HA 0.177 4.509 4.320 0.020 0.000 0.240 2 K C 0.901 177.519 176.600 0.029 0.000 1.035 2 K CA -0.961 55.343 56.287 0.027 0.000 0.899 2 K CB 0.563 33.081 32.500 0.030 0.000 1.085 2 K HN 0.469 8.741 8.250 0.037 0.000 0.498 3 K N -0.701 119.713 120.400 0.023 0.000 2.211 3 K HA -0.317 4.014 4.320 0.019 0.000 0.203 3 K C 1.881 178.500 176.600 0.032 0.000 1.050 3 K CA 3.028 59.328 56.287 0.022 0.000 0.945 3 K CB -0.681 31.828 32.500 0.015 0.000 0.732 3 K HN 0.520 8.782 8.250 0.020 0.000 0.451 4 E N 0.135 120.357 120.200 0.036 0.000 2.031 4 E HA -0.200 4.172 4.350 0.036 0.000 0.193 4 E C 1.986 178.629 176.600 0.072 0.000 0.994 4 E CA 3.369 59.795 56.400 0.044 0.000 0.800 4 E CB -1.288 28.434 29.700 0.038 0.000 0.752 4 E HN 0.474 8.830 8.360 0.033 0.024 0.447 5 T N 0.374 114.983 114.554 0.092 0.000 2.720 5 T HA -0.291 4.188 4.350 0.215 0.000 0.268 5 T C 1.902 176.684 174.700 0.138 0.000 1.037 5 T CA 4.304 66.497 62.100 0.153 0.000 1.144 5 T CB -0.710 68.242 68.868 0.139 0.000 0.864 5 T HN -0.128 8.157 8.240 0.074 0.000 0.444 6 I N 1.346 121.964 120.570 0.079 0.000 2.226 6 I HA -0.565 3.640 4.170 0.057 0.000 0.245 6 I C 1.262 177.418 176.117 0.066 0.000 1.100 6 I CA 4.511 65.846 61.300 0.058 0.000 1.374 6 I CB -0.514 37.503 38.000 0.028 0.000 1.057 6 I HN -0.562 7.678 8.210 0.063 0.008 0.413 7 D N 0.710 121.147 120.400 0.061 0.000 2.117 7 D HA -0.206 4.458 4.640 0.039 0.000 0.197 7 D C 2.846 179.192 176.300 0.076 0.000 0.987 7 D CA 3.199 57.231 54.000 0.053 0.000 0.829 7 D CB -0.649 40.175 40.800 0.039 0.000 0.961 7 D HN -0.251 8.069 8.370 0.057 0.085 0.460 8 K N -0.231 120.236 120.400 0.111 0.000 2.026 8 K HA -0.280 4.092 4.320 0.086 0.000 0.208 8 K C 2.432 179.145 176.600 0.188 0.000 1.048 8 K CA 3.318 59.689 56.287 0.140 0.000 0.929 8 K CB 0.020 32.629 32.500 0.183 0.000 0.713 8 K HN -0.573 7.667 8.250 0.117 0.081 0.439 9 V N -0.239 119.805 119.914 0.217 0.000 2.307 9 V HA -0.491 3.770 4.120 0.236 0.000 0.245 9 V C 1.674 177.854 176.094 0.143 0.000 1.045 9 V CA 4.641 67.054 62.300 0.190 0.000 1.024 9 V CB -0.299 31.602 31.823 0.131 0.000 0.651 9 V HN -0.205 8.113 8.190 0.215 0.000 0.449 10 S N 0.466 116.224 115.700 0.096 0.000 2.382 10 S HA -0.361 4.142 4.470 0.055 0.000 0.228 10 S C 1.989 176.627 174.600 0.063 0.000 1.027 10 S CA 3.955 62.190 58.200 0.059 0.000 0.991 10 S CB -1.051 62.162 63.200 0.023 0.000 0.823 10 S HN 0.437 8.693 8.310 0.090 0.108 0.469 11 D N 2.668 123.108 120.400 0.066 0.000 2.117 11 D HA -0.179 4.485 4.640 0.041 0.000 0.197 11 D C 2.577 178.914 176.300 0.063 0.000 0.987 11 D CA 3.328 57.361 54.000 0.054 0.000 0.829 11 D CB -0.472 40.356 40.800 0.048 0.000 0.961 11 D HN 0.042 8.338 8.370 0.074 0.118 0.460 12 I N -0.401 120.221 120.570 0.087 0.000 2.252 12 I HA -0.449 3.762 4.170 0.068 0.000 0.245 12 I C 1.908 178.078 176.117 0.089 0.000 1.102 12 I CA 3.815 65.168 61.300 0.088 0.000 1.385 12 I CB 0.143 38.213 38.000 0.118 0.000 1.064 12 I HN -0.404 7.869 8.210 0.105 0.000 0.414 13 V N 0.587 120.571 119.914 0.116 0.000 2.237 13 V HA -0.587 3.615 4.120 0.137 0.000 0.245 13 V C 1.374 177.526 176.094 0.096 0.000 1.046 13 V CA 4.966 67.349 62.300 0.138 0.000 1.007 13 V CB -0.596 31.360 31.823 0.222 0.000 0.638 13 V HN 0.254 8.521 8.190 0.128 0.000 0.445 14 K N -1.230 119.212 120.400 0.070 0.000 2.113 14 K HA -0.420 3.925 4.320 0.043 0.000 0.208 14 K C 2.422 179.046 176.600 0.041 0.000 1.047 14 K CA 3.385 59.698 56.287 0.045 0.000 0.928 14 K CB -0.719 31.798 32.500 0.028 0.000 0.716 14 K HN 0.108 8.399 8.250 0.069 0.000 0.446 15 E N -1.583 118.643 120.200 0.044 0.000 2.107 15 E HA -0.172 4.336 4.350 0.029 -0.140 0.191 15 E C 1.796 178.418 176.600 0.037 0.000 0.982 15 E CA 1.918 58.340 56.400 0.036 0.000 0.809 15 E CB -0.374 29.346 29.700 0.035 0.000 0.756 15 E HN -0.721 7.573 8.360 0.051 0.097 0.459 16 K N -2.298 118.131 120.400 0.047 0.000 2.097 16 K HA -0.194 4.147 4.320 0.035 0.000 0.205 16 K C 1.945 178.570 176.600 0.042 0.000 1.050 16 K CA 2.104 58.417 56.287 0.044 0.000 0.938 16 K CB 0.464 32.995 32.500 0.051 0.000 0.718 16 K HN -0.077 8.010 8.250 0.058 0.197 0.442 17 L N -5.705 115.549 121.223 0.051 0.000 2.509 17 L HA -0.083 4.283 4.340 0.043 0.000 0.222 17 L C -0.438 176.452 176.870 0.034 0.000 1.123 17 L CA 0.437 55.305 54.840 0.047 0.000 0.856 17 L CB 0.627 42.723 42.059 0.063 0.000 0.985 17 L HN -0.084 8.182 8.230 0.059 0.000 0.456 18 A N -2.743 120.095 122.820 0.030 0.000 2.775 18 A HA 0.132 4.463 4.320 0.020 0.000 0.305 18 A C -1.948 175.648 177.584 0.020 0.000 1.082 18 A CA -0.202 51.848 52.037 0.022 0.000 0.591 18 A CB 0.471 19.483 19.000 0.019 0.000 1.472 18 A HN -0.732 7.275 8.150 0.034 0.163 0.636 19 L N -1.479 119.754 121.223 0.016 0.000 2.341 19 L HA -0.056 4.293 4.340 0.015 0.000 0.214 19 L C 1.408 178.287 176.870 0.015 0.000 1.115 19 L CA 0.671 55.519 54.840 0.014 0.000 0.820 19 L CB 0.279 42.345 42.059 0.011 0.000 0.944 19 L HN 0.325 8.563 8.230 0.014 0.000 0.452 20 G N -3.794 105.015 108.800 0.015 0.000 2.199 20 G HA2 -0.293 3.676 3.960 0.014 0.000 0.254 20 G HA3 -0.293 3.677 3.960 0.016 0.000 0.254 20 G C -0.521 174.385 174.900 0.009 0.000 0.982 20 G CA 0.585 45.694 45.100 0.014 0.000 0.632 20 G HN -0.025 8.243 8.290 0.015 0.031 0.529 21 A N -2.045 120.780 122.820 0.008 0.000 1.911 21 A HA -0.066 4.257 4.320 0.005 0.000 0.212 21 A C 0.153 177.739 177.584 0.004 0.000 1.189 21 A CA 1.164 53.204 52.037 0.006 0.000 0.639 21 A CB -0.270 18.733 19.000 0.006 0.000 0.839 21 A HN -0.157 7.904 8.150 0.009 0.095 0.449 22 D N -2.990 117.413 120.400 0.005 0.000 2.368 22 D HA 0.131 4.772 4.640 0.002 0.000 0.218 22 D C -0.925 175.377 176.300 0.003 0.000 1.112 22 D CA -0.481 53.521 54.000 0.003 0.000 0.834 22 D CB 0.661 41.463 40.800 0.004 0.000 0.953 22 D HN -0.051 8.323 8.370 0.006 0.000 0.505 23 V N 0.494 120.410 119.914 0.003 0.000 2.540 23 V HA 0.090 4.210 4.120 0.000 0.000 0.302 23 V C -1.229 174.863 176.094 -0.002 0.000 1.035 23 V CA -1.230 61.071 62.300 0.002 0.000 0.873 23 V CB 3.074 34.901 31.823 0.006 0.000 0.992 23 V HN -0.663 7.450 8.190 0.005 0.080 0.428 24 V N 6.800 126.710 119.914 -0.008 0.000 2.398 24 V HA 0.140 4.254 4.120 -0.010 0.000 0.286 24 V C -0.852 175.227 176.094 -0.024 0.000 1.026 24 V CA -0.802 61.490 62.300 -0.013 0.000 0.868 24 V CB 0.870 32.685 31.823 -0.014 0.000 0.982 24 V HN 0.132 8.317 8.190 -0.009 0.000 0.443 25 V N 7.079 126.977 119.914 -0.027 0.000 2.555 25 V HA 0.297 4.379 4.120 -0.063 0.000 0.302 25 V C -1.058 175.006 176.094 -0.051 0.000 1.038 25 V CA -1.152 61.120 62.300 -0.047 0.000 0.887 25 V CB 1.103 32.903 31.823 -0.039 0.000 0.991 25 V HN 0.183 8.362 8.190 -0.018 0.000 0.434 26 T N 3.174 117.683 114.554 -0.075 0.000 2.883 26 T HA 0.333 4.654 4.350 -0.049 0.000 0.296 26 T C 0.165 174.810 174.700 -0.093 0.000 1.117 26 T CA -1.585 60.475 62.100 -0.066 0.000 1.006 26 T CB 2.151 70.987 68.868 -0.053 0.000 1.191 26 T HN -0.356 7.824 8.240 -0.100 0.000 0.508 27 A N -0.173 122.606 122.820 -0.069 0.000 2.125 27 A HA -0.173 4.094 4.320 -0.088 0.000 0.219 27 A C 0.899 178.432 177.584 -0.085 0.000 1.156 27 A CA 2.490 54.483 52.037 -0.073 0.000 0.671 27 A CB -0.630 18.346 19.000 -0.040 0.000 0.794 27 A HN 0.601 8.722 8.150 -0.049 0.000 0.459 28 D N -5.835 114.517 120.400 -0.079 0.000 2.379 28 D HA -0.020 4.580 4.640 -0.066 0.000 0.208 28 D C -0.481 175.761 176.300 -0.097 0.000 1.065 28 D CA -0.343 53.614 54.000 -0.073 0.000 0.848 28 D CB 0.453 41.223 40.800 -0.049 0.000 0.949 28 D HN -0.002 8.264 8.370 -0.071 0.061 0.509 29 S N 0.784 116.406 115.700 -0.130 0.000 2.505 29 S HA -0.074 4.332 4.470 -0.107 0.000 0.276 29 S C -0.452 174.004 174.600 -0.239 0.000 1.274 29 S CA 0.521 58.630 58.200 -0.152 0.000 1.053 29 S CB 0.743 63.854 63.200 -0.149 0.000 0.919 29 S HN -0.449 7.587 8.310 -0.130 0.196 0.490 30 E N 6.775 126.874 120.200 -0.168 0.000 2.343 30 E HA 0.119 4.539 4.350 -0.211 -0.197 0.269 30 E C 1.355 177.854 176.600 -0.168 0.000 1.047 30 E CA -0.494 55.812 56.400 -0.158 0.000 0.874 30 E CB 1.047 30.724 29.700 -0.039 0.000 1.033 30 E HN 0.274 8.569 8.360 -0.109 0.000 0.409 31 F N 2.721 122.668 119.950 -0.005 0.000 2.134 31 F HA -0.397 4.128 4.527 -0.003 0.000 0.299 31 F C 1.899 177.697 175.800 -0.003 0.000 1.097 31 F CA 5.008 63.005 58.000 -0.005 0.000 1.264 31 F CB -0.052 38.944 39.000 -0.007 0.000 1.001 31 F HN 0.021 8.323 8.300 0.003 0.000 0.479 32 S N -1.813 113.994 115.700 0.177 0.000 2.370 32 S HA -0.393 4.137 4.470 0.100 0.000 0.226 32 S C 1.421 176.055 174.600 0.057 0.000 1.033 32 S CA 2.901 61.160 58.200 0.098 0.000 1.011 32 S CB -0.073 63.170 63.200 0.070 0.000 0.852 32 S HN 0.204 8.628 8.310 0.190 0.000 0.457 33 K N -0.258 120.161 120.400 0.031 0.000 2.097 33 K HA -0.240 4.086 4.320 0.011 0.000 0.206 33 K C 1.464 178.070 176.600 0.010 0.000 1.049 33 K CA 2.223 58.515 56.287 0.008 0.000 0.933 33 K CB -0.185 32.306 32.500 -0.016 0.000 0.717 33 K HN -0.270 7.907 8.250 0.027 0.089 0.442 34 L N -4.736 116.496 121.223 0.015 0.000 2.275 34 L HA -0.177 4.166 4.340 0.005 0.000 0.215 34 L C 1.116 178.010 176.870 0.040 0.000 1.119 34 L CA 1.063 55.916 54.840 0.022 0.000 0.790 34 L CB 0.287 42.366 42.059 0.033 0.000 0.919 34 L HN -0.496 7.639 8.230 0.015 0.103 0.443 35 G N -4.342 104.489 108.800 0.051 0.000 2.184 35 G HA2 -0.315 3.667 3.960 0.036 0.000 0.206 35 G HA3 -0.315 3.667 3.960 0.035 0.000 0.206 35 G C -0.654 174.279 174.900 0.055 0.000 0.995 35 G CA -0.487 44.639 45.100 0.044 0.000 0.651 35 G HN -0.649 7.506 8.290 0.058 0.170 0.511 36 A N 1.939 124.810 122.820 0.086 0.000 2.524 36 A HA -0.212 4.147 4.320 0.066 0.000 0.271 36 A C -1.129 176.484 177.584 0.049 0.000 1.097 36 A CA 0.590 52.677 52.037 0.083 0.000 0.791 36 A CB -0.004 19.084 19.000 0.146 0.000 1.028 36 A HN -0.603 7.553 8.150 0.109 0.059 0.518 37 D N 5.171 125.587 120.400 0.027 0.000 2.506 37 D HA 0.077 4.727 4.640 0.018 0.000 0.272 37 D C 1.179 177.479 176.300 -0.000 0.000 1.214 37 D CA -0.593 53.416 54.000 0.015 0.000 1.067 37 D CB 0.919 41.726 40.800 0.012 0.000 1.117 37 D HN -0.431 7.955 8.370 0.027 0.000 0.578 38 S N 0.428 116.125 115.700 -0.004 0.000 2.356 38 S HA -0.198 4.259 4.470 -0.021 0.000 0.223 38 S C 2.071 176.662 174.600 -0.015 0.000 1.032 38 S CA 3.305 61.498 58.200 -0.013 0.000 1.005 38 S CB -0.670 62.524 63.200 -0.010 0.000 0.867 38 S HN 0.149 8.460 8.310 0.000 0.000 0.449 39 L N -1.696 119.523 121.223 -0.008 0.000 2.093 39 L HA -0.359 3.976 4.340 -0.010 0.000 0.208 39 L C 1.775 178.640 176.870 -0.008 0.000 1.085 39 L CA 2.835 57.670 54.840 -0.007 0.000 0.755 39 L CB -0.545 41.513 42.059 -0.002 0.000 0.904 39 L HN -0.197 8.030 8.230 -0.004 0.000 0.435 40 D N -2.033 118.364 120.400 -0.005 0.000 2.144 40 D HA -0.130 4.511 4.640 0.001 0.000 0.207 40 D C 1.952 178.239 176.300 -0.021 0.000 0.970 40 D CA 2.983 56.982 54.000 -0.002 0.000 0.853 40 D CB -0.687 40.122 40.800 0.014 0.000 1.007 40 D HN -0.329 7.937 8.370 -0.002 0.103 0.469 41 T N 3.374 117.906 114.554 -0.036 0.000 2.685 41 T HA -0.390 3.885 4.350 -0.125 0.000 0.268 41 T C 1.877 176.516 174.700 -0.100 0.000 1.034 41 T CA 4.632 66.677 62.100 -0.092 0.000 1.149 41 T CB -0.192 68.620 68.868 -0.092 0.000 0.860 41 T HN 0.713 8.806 8.240 -0.021 0.134 0.449 42 V N -0.215 119.660 119.914 -0.064 0.000 2.490 42 V HA -0.357 3.721 4.120 -0.070 0.000 0.250 42 V C 1.110 177.177 176.094 -0.045 0.000 1.061 42 V CA 3.509 65.776 62.300 -0.056 0.000 1.064 42 V CB 0.093 31.894 31.823 -0.037 0.000 0.670 42 V HN -0.552 7.601 8.190 -0.048 0.008 0.461 43 E N 0.215 120.395 120.200 -0.033 0.000 2.152 43 E HA -0.213 4.129 4.350 -0.013 0.000 0.192 43 E C 2.330 178.919 176.600 -0.019 0.000 0.983 43 E CA 2.662 59.051 56.400 -0.017 0.000 0.818 43 E CB -0.538 29.159 29.700 -0.005 0.000 0.758 43 E HN -0.359 7.848 8.360 -0.031 0.135 0.467 44 I N 0.052 120.597 120.570 -0.041 0.000 2.142 44 I HA -0.340 3.829 4.170 -0.001 0.000 0.240 44 I C 2.089 178.173 176.117 -0.056 0.000 1.078 44 I CA 3.152 64.424 61.300 -0.047 0.000 1.343 44 I CB -1.265 36.663 38.000 -0.119 0.000 1.046 44 I HN -0.020 8.039 8.210 -0.055 0.118 0.405 45 V N 0.531 120.388 119.914 -0.094 0.000 2.515 45 V HA -0.418 3.647 4.120 -0.092 0.000 0.250 45 V C 1.709 177.785 176.094 -0.030 0.000 1.058 45 V CA 3.745 65.996 62.300 -0.082 0.000 1.064 45 V CB -0.530 31.231 31.823 -0.104 0.000 0.675 45 V HN -0.592 7.528 8.190 -0.117 0.000 0.461 46 M N 0.916 120.502 119.600 -0.022 0.000 2.086 46 M HA -0.379 4.100 4.480 -0.002 0.000 0.261 46 M C 1.820 178.133 176.300 0.022 0.000 1.067 46 M CA 3.253 58.552 55.300 -0.001 0.000 1.116 46 M CB -0.326 32.271 32.600 -0.004 0.000 1.348 46 M HN -0.261 7.917 8.290 -0.034 0.091 0.407 47 N N -0.319 118.399 118.700 0.029 0.000 2.142 47 N HA -0.301 4.467 4.740 0.045 0.000 0.186 47 N C 2.437 178.009 175.510 0.103 0.000 1.023 47 N CA 3.803 56.886 53.050 0.054 0.000 0.852 47 N CB 0.315 38.833 38.487 0.053 0.000 0.998 47 N HN -0.172 8.218 8.380 0.016 0.000 0.424 48 L N -0.029 121.263 121.223 0.115 0.000 2.046 48 L HA -0.407 4.173 4.340 0.401 0.000 0.208 48 L C 1.895 178.910 176.870 0.241 0.000 1.077 48 L CA 3.794 58.769 54.840 0.224 0.000 0.747 48 L CB -0.345 41.746 42.059 0.052 0.000 0.896 48 L HN -0.037 8.231 8.230 0.064 0.000 0.432 49 E N -0.709 119.554 120.200 0.106 0.000 2.118 49 E HA -0.403 4.005 4.350 0.097 0.000 0.195 49 E C 2.957 179.621 176.600 0.107 0.000 0.992 49 E CA 3.464 59.918 56.400 0.090 0.000 0.804 49 E CB -0.354 29.367 29.700 0.035 0.000 0.741 49 E HN 0.413 8.699 8.360 0.059 0.109 0.458 50 E N -2.155 118.097 120.200 0.086 0.000 2.072 50 E HA -0.226 4.152 4.350 0.046 0.000 0.190 50 E C 1.266 177.899 176.600 0.056 0.000 0.982 50 E CA 2.024 58.459 56.400 0.059 0.000 0.803 50 E CB -0.129 29.594 29.700 0.038 0.000 0.755 50 E HN -0.584 7.733 8.360 0.080 0.091 0.453 51 E N -1.541 118.710 120.200 0.085 0.000 2.072 51 E HA -0.171 4.146 4.350 -0.055 0.000 0.190 51 E C 1.669 178.196 176.600 -0.122 0.000 0.982 51 E CA 1.934 58.325 56.400 -0.016 0.000 0.803 51 E CB 0.213 29.913 29.700 -0.000 0.000 0.755 51 E HN 0.090 8.344 8.360 0.133 0.186 0.453 52 F N -4.101 115.852 119.950 0.004 0.000 2.776 52 F HA 0.037 4.567 4.527 0.005 0.000 0.300 52 F C -0.525 175.276 175.800 0.002 0.000 1.116 52 F CA 0.511 58.514 58.000 0.004 0.000 1.375 52 F CB 1.202 40.205 39.000 0.006 0.000 1.109 52 F HN 0.140 8.585 8.300 0.444 0.121 0.585 53 G N -0.597 108.287 108.800 0.141 0.000 2.338 53 G HA2 -0.443 3.590 3.960 0.061 0.000 0.296 53 G HA3 -0.443 3.550 3.960 0.055 0.000 0.296 53 G C -0.944 174.008 174.900 0.087 0.000 1.040 53 G CA 0.567 45.716 45.100 0.081 0.000 1.004 53 G HN -0.421 7.713 8.290 0.136 0.238 0.509 54 I N -4.647 115.981 120.570 0.097 0.000 3.516 54 I HA 0.306 4.506 4.170 0.050 0.000 0.302 54 I C -2.885 173.253 176.117 0.034 0.000 1.143 54 I CA -2.765 58.572 61.300 0.062 0.000 1.003 54 I CB 3.175 41.212 38.000 0.062 0.000 1.347 54 I HN -0.338 7.828 8.210 0.118 0.115 0.486 55 N N -0.702 118.006 118.700 0.014 0.000 2.478 55 N HA 0.138 4.879 4.740 0.002 0.000 0.291 55 N C -1.947 173.556 175.510 -0.011 0.000 1.090 55 N CA -0.379 52.672 53.050 0.002 0.000 0.911 55 N CB 1.384 39.873 38.487 0.003 0.000 1.546 55 N HN -0.096 8.291 8.380 0.012 0.000 0.500 56 V N 1.880 121.781 119.914 -0.022 0.000 2.808 56 V HA 0.126 4.231 4.120 -0.026 0.000 0.308 56 V C -1.754 174.320 176.094 -0.034 0.000 1.099 56 V CA -1.240 61.041 62.300 -0.032 0.000 0.920 56 V CB 3.618 35.412 31.823 -0.048 0.000 1.014 56 V HN 0.106 8.584 8.190 -0.022 -0.302 0.425 57 D N 5.275 125.657 120.400 -0.030 0.000 2.339 57 D HA 0.041 4.664 4.640 -0.029 0.000 0.245 57 D C 0.973 177.249 176.300 -0.039 0.000 1.115 57 D CA -0.666 53.316 54.000 -0.030 0.000 0.917 57 D CB 1.749 42.535 40.800 -0.023 0.000 1.192 57 D HN 0.082 8.436 8.370 -0.027 0.000 0.428 58 E N 1.986 122.162 120.200 -0.040 0.000 2.150 58 E HA -0.340 3.971 4.350 -0.064 0.000 0.193 58 E C 0.244 176.820 176.600 -0.041 0.000 0.985 58 E CA 2.851 59.222 56.400 -0.049 0.000 0.814 58 E CB 0.029 29.702 29.700 -0.046 0.000 0.752 58 E HN 0.293 8.632 8.360 -0.035 0.000 0.466 59 D N -1.675 118.707 120.400 -0.030 0.000 2.117 59 D HA -0.175 4.451 4.640 -0.022 0.000 0.197 59 D C 2.230 178.515 176.300 -0.023 0.000 0.987 59 D CA 2.500 56.486 54.000 -0.023 0.000 0.829 59 D CB -0.032 40.757 40.800 -0.018 0.000 0.961 59 D HN -0.234 8.245 8.370 -0.028 -0.125 0.460 60 K N -1.515 118.869 120.400 -0.026 0.000 2.057 60 K HA -0.228 4.081 4.320 -0.019 0.000 0.206 60 K C 1.553 178.135 176.600 -0.029 0.000 1.050 60 K CA 2.407 58.680 56.287 -0.024 0.000 0.935 60 K CB -0.143 32.342 32.500 -0.025 0.000 0.715 60 K HN -0.229 8.005 8.250 -0.027 0.000 0.439 61 A N -3.399 119.396 122.820 -0.042 0.000 2.236 61 A HA -0.019 4.273 4.320 -0.046 0.000 0.214 61 A C 1.224 178.783 177.584 -0.043 0.000 1.287 61 A CA 0.999 53.004 52.037 -0.054 0.000 0.909 61 A CB -1.442 17.506 19.000 -0.088 0.000 0.839 61 A HN -0.452 7.598 8.150 -0.045 0.072 0.486 62 Q N -1.795 117.989 119.800 -0.026 0.000 2.187 62 Q HA -0.149 4.180 4.340 -0.018 0.000 0.199 62 Q C 1.065 177.065 176.000 -0.000 0.000 0.957 62 Q CA 2.033 57.827 55.803 -0.015 0.000 0.857 62 Q CB 0.146 28.877 28.738 -0.012 0.000 0.929 62 Q HN -0.583 7.515 8.270 -0.025 0.157 0.453 63 D N -2.846 117.554 120.400 0.000 0.000 2.378 63 D HA -0.103 4.544 4.640 0.011 0.000 0.222 63 D C -0.165 176.150 176.300 0.025 0.000 0.980 63 D CA 0.668 54.674 54.000 0.010 0.000 0.907 63 D CB 0.396 41.198 40.800 0.004 0.000 0.899 63 D HN -0.670 7.696 8.370 -0.007 0.000 0.527 64 I N -0.977 119.612 120.570 0.032 0.000 2.556 64 I HA -0.080 4.140 4.170 0.084 0.000 0.284 64 I C -0.152 176.040 176.117 0.125 0.000 1.114 64 I CA 0.101 61.450 61.300 0.081 0.000 1.418 64 I CB -0.583 37.456 38.000 0.065 0.000 1.394 64 I HN -0.873 7.156 8.210 0.012 0.188 0.552 65 S N 2.935 118.718 115.700 0.137 0.000 2.769 65 S HA -0.001 4.548 4.470 0.133 0.000 0.258 65 S C -0.656 173.991 174.600 0.078 0.000 1.080 65 S CA 0.475 58.742 58.200 0.112 0.000 0.943 65 S CB 1.557 64.787 63.200 0.049 0.000 0.893 65 S HN 0.356 8.739 8.310 0.121 0.000 0.490 66 T N -3.696 110.879 114.554 0.034 0.000 2.888 66 T HA 0.401 4.723 4.350 -0.291 -0.147 0.288 66 T C 0.740 175.310 174.700 -0.217 0.000 1.063 66 T CA -2.823 59.184 62.100 -0.156 0.000 1.010 66 T CB 3.476 72.281 68.868 -0.105 0.000 1.214 66 T HN -0.948 7.339 8.240 0.079 0.000 0.533 67 I N 0.758 121.071 120.570 -0.428 0.000 2.179 67 I HA -0.475 3.484 4.170 -0.352 0.000 0.242 67 I C 1.629 177.741 176.117 -0.009 0.000 1.088 67 I CA 3.955 65.081 61.300 -0.290 0.000 1.357 67 I CB -0.746 37.097 38.000 -0.262 0.000 1.051 67 I HN -0.073 7.882 8.210 -0.425 0.000 0.409 68 Q N -1.803 117.975 119.800 -0.036 0.000 2.170 68 Q HA -0.340 4.004 4.340 0.006 0.000 0.203 68 Q C 2.182 178.193 176.000 0.018 0.000 0.976 68 Q CA 2.964 58.765 55.803 -0.003 0.000 0.858 68 Q CB -1.566 27.164 28.738 -0.014 0.000 0.907 68 Q HN -0.023 8.200 8.270 -0.080 0.000 0.433 69 Q N -0.267 119.554 119.800 0.034 0.000 2.077 69 Q HA -0.367 3.987 4.340 0.024 0.000 0.206 69 Q C 2.432 178.463 176.000 0.051 0.000 0.989 69 Q CA 3.190 59.021 55.803 0.047 0.000 0.853 69 Q CB -0.553 28.227 28.738 0.071 0.000 0.907 69 Q HN -0.413 7.760 8.270 0.018 0.108 0.418 70 A N -1.854 121.029 122.820 0.106 0.000 1.930 70 A HA -0.244 4.080 4.320 0.007 0.000 0.217 70 A C 1.768 179.331 177.584 -0.035 0.000 1.175 70 A CA 2.650 54.715 52.037 0.046 0.000 0.627 70 A CB -0.856 18.209 19.000 0.108 0.000 0.815 70 A HN -0.579 7.684 8.150 0.187 -0.001 0.443 71 A N -0.671 122.140 122.820 -0.014 0.000 1.883 71 A HA -0.435 3.807 4.320 -0.130 0.000 0.217 71 A C 1.662 179.213 177.584 -0.056 0.000 1.186 71 A CA 3.163 55.165 52.037 -0.057 0.000 0.624 71 A CB -0.829 18.166 19.000 -0.007 0.000 0.822 71 A HN -0.369 7.694 8.150 0.035 0.108 0.444 72 D N -1.251 119.134 120.400 -0.025 0.000 2.117 72 D HA -0.248 4.385 4.640 -0.012 0.000 0.197 72 D C 2.646 178.927 176.300 -0.031 0.000 0.987 72 D CA 3.304 57.293 54.000 -0.018 0.000 0.829 72 D CB -0.471 40.325 40.800 -0.007 0.000 0.961 72 D HN 0.192 8.556 8.370 -0.010 0.000 0.460 73 V N 0.074 119.964 119.914 -0.040 0.000 2.343 73 V HA -0.426 3.675 4.120 -0.032 0.000 0.247 73 V C 2.060 178.111 176.094 -0.073 0.000 1.051 73 V CA 3.924 66.196 62.300 -0.047 0.000 1.036 73 V CB -0.356 31.438 31.823 -0.047 0.000 0.654 73 V HN -0.689 7.481 8.190 -0.034 0.000 0.451 74 I N -0.048 120.444 120.570 -0.129 0.000 2.179 74 I HA -0.608 3.462 4.170 -0.168 0.000 0.242 74 I C 1.926 177.983 176.117 -0.099 0.000 1.088 74 I CA 4.473 65.656 61.300 -0.195 0.000 1.357 74 I CB -0.322 37.400 38.000 -0.463 0.000 1.051 74 I HN 0.195 8.323 8.210 -0.137 0.000 0.409 75 E N -1.326 118.836 120.200 -0.063 0.000 2.130 75 E HA -0.409 3.967 4.350 0.043 0.000 0.196 75 E C 2.804 179.408 176.600 0.008 0.000 0.998 75 E CA 3.061 59.464 56.400 0.004 0.000 0.806 75 E CB -0.778 28.929 29.700 0.012 0.000 0.738 75 E HN -0.064 8.246 8.360 -0.083 0.000 0.459 76 G N -1.526 107.269 108.800 -0.009 0.000 2.418 76 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 76 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.217 76 G C 1.186 176.087 174.900 0.002 0.000 1.158 76 G CA 1.952 47.051 45.100 -0.003 0.000 0.771 76 G HN -0.275 7.891 8.290 -0.023 0.110 0.545 77 L N 1.376 122.597 121.223 -0.004 0.000 2.046 77 L HA -0.351 3.991 4.340 0.003 0.000 0.208 77 L C 1.927 178.812 176.870 0.026 0.000 1.077 77 L CA 2.371 57.214 54.840 0.005 0.000 0.747 77 L CB -0.212 41.845 42.059 -0.004 0.000 0.896 77 L HN -0.811 7.314 8.230 -0.019 0.094 0.432 78 L N -2.060 119.189 121.223 0.042 0.000 2.046 78 L HA -0.306 4.074 4.340 0.067 0.000 0.208 78 L C 2.202 179.096 176.870 0.041 0.000 1.077 78 L CA 3.575 58.452 54.840 0.062 0.000 0.747 78 L CB -0.262 41.856 42.059 0.098 0.000 0.896 78 L HN -0.255 7.997 8.230 0.037 0.000 0.432 79 E N -2.099 118.120 120.200 0.032 0.000 2.150 79 E HA -0.319 4.046 4.350 0.025 0.000 0.193 79 E C 1.170 177.781 176.600 0.018 0.000 0.985 79 E CA 2.218 58.632 56.400 0.023 0.000 0.814 79 E CB -0.119 29.592 29.700 0.018 0.000 0.752 79 E HN -0.315 8.063 8.360 0.030 0.000 0.466 80 K N -1.245 119.165 120.400 0.016 0.000 2.026 80 K HA -0.200 4.126 4.320 0.010 0.000 0.208 80 K C 0.349 176.957 176.600 0.014 0.000 1.048 80 K CA 1.630 57.924 56.287 0.012 0.000 0.929 80 K CB 0.538 33.043 32.500 0.009 0.000 0.713 80 K HN -0.456 7.692 8.250 0.017 0.112 0.439 81 K N -1.385 119.026 120.400 0.018 0.000 2.185 81 K HA 0.003 4.331 4.320 0.014 0.000 0.271 81 K C -0.968 175.643 176.600 0.018 0.000 1.013 81 K CA -0.247 56.050 56.287 0.018 0.000 0.943 81 K CB 0.742 33.255 32.500 0.022 0.000 0.998 81 K HN -0.612 7.652 8.250 0.022 0.000 0.468 82 A N 0.000 122.828 122.820 0.014 0.000 2.254 82 A HA 0.000 4.326 4.320 0.010 0.000 0.244 82 A CA 0.000 52.045 52.037 0.013 0.000 0.836 82 A CB 0.000 19.008 19.000 0.014 0.000 0.831 82 A HN 0.000 8.158 8.150 0.013 0.000 0.486