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 2joi_1_A DATA FIRST_RESID 23 DATA SEQUENCE MREYPVKKGF PTDYDSIKRK ISELGFDVKS EGDLIIASIP GISRIEIKPD DATA SEQUENCE KRKILVNTGD YDSDADKLAV VRTYNDFIEK LTGYSAKERK KMMTKD 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 23 M HA 0.000 4.468 4.480 -0.021 0.000 0.227 23 M C 0.000 176.252 176.300 -0.080 0.000 1.140 23 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 23 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 24 R N 1.557 121.999 120.500 -0.098 0.000 2.393 24 R HA 0.373 4.564 4.340 -0.249 0.000 0.310 24 R C -1.612 174.398 176.300 -0.482 0.000 0.968 24 R CA -0.903 55.025 56.100 -0.286 0.000 0.867 24 R CB 2.366 32.523 30.300 -0.239 0.000 1.124 24 R HN 0.968 9.119 8.270 -0.026 0.104 0.450 25 E N 3.193 123.067 120.200 -0.543 0.000 2.165 25 E HA 0.265 4.407 4.350 -0.347 0.000 0.266 25 E C -1.094 175.199 176.600 -0.512 0.000 0.889 25 E CA -0.551 55.594 56.400 -0.424 0.000 0.756 25 E CB 1.426 31.001 29.700 -0.209 0.000 1.131 25 E HN 0.304 8.389 8.360 -0.460 0.000 0.411 26 Y N 3.769 124.020 120.300 -0.082 0.000 2.487 26 Y HA 0.390 4.846 4.550 -0.156 0.000 0.337 26 Y C -1.864 173.914 175.900 -0.204 0.000 1.076 26 Y CA -2.512 55.502 58.100 -0.143 0.000 1.115 26 Y CB 2.383 40.767 38.460 -0.126 0.000 1.235 26 Y HN 0.076 8.279 8.280 -0.128 0.000 0.468 27 P HA 0.052 4.322 4.420 -0.249 0.000 0.275 27 P C -1.842 175.301 177.300 -0.261 0.000 1.266 27 P CA -0.685 62.179 63.100 -0.394 0.000 0.793 27 P CB 0.976 32.117 31.700 -0.932 0.000 1.074 28 V N -1.208 118.620 119.914 -0.143 0.000 2.588 28 V HA 0.087 4.212 4.120 0.008 0.000 0.304 28 V C -0.555 175.624 176.094 0.142 0.000 1.042 28 V CA -1.686 60.623 62.300 0.015 0.000 0.877 28 V CB 3.100 34.940 31.823 0.029 0.000 0.996 28 V HN 0.150 8.253 8.190 -0.146 0.000 0.425 29 K N 6.724 127.118 120.400 -0.009 0.000 2.185 29 K HA -0.049 4.267 4.320 -0.006 0.000 0.271 29 K C -0.458 176.142 176.600 -0.001 0.000 1.013 29 K CA -0.661 55.515 56.287 -0.185 0.000 0.943 29 K CB 1.317 33.192 32.500 -1.042 0.000 0.998 29 K HN -0.133 8.011 8.250 -0.177 0.000 0.468 30 K N 5.383 125.791 120.400 0.014 0.000 2.307 30 K HA -0.172 4.191 4.320 0.071 0.000 0.285 30 K C 0.531 177.201 176.600 0.116 0.000 1.073 30 K CA 1.057 57.381 56.287 0.061 0.000 0.996 30 K CB -1.172 31.349 32.500 0.035 0.000 0.994 30 K HN 0.209 8.439 8.250 -0.034 0.000 0.452 31 G N 3.916 112.805 108.800 0.147 0.000 2.697 31 G HA2 -0.323 3.696 3.960 0.097 0.000 0.200 31 G HA3 -0.323 3.729 3.960 0.153 0.000 0.200 31 G C -1.260 173.762 174.900 0.203 0.000 1.106 31 G CA -0.312 44.880 45.100 0.153 0.000 0.748 31 G HN 0.029 8.397 8.290 0.131 0.000 0.503 32 F N 2.671 122.622 119.950 0.001 0.000 2.669 32 F HA -0.131 4.387 4.527 -0.015 0.000 0.344 32 F C -1.326 174.475 175.800 0.001 0.000 1.161 32 F CA -1.603 56.394 58.000 -0.004 0.000 1.377 32 F CB -0.141 38.860 39.000 0.003 0.000 1.047 32 F HN -0.241 8.388 8.300 0.635 0.051 0.627 33 P HA 0.088 4.538 4.420 0.051 0.000 0.275 33 P C -1.414 175.939 177.300 0.087 0.000 1.227 33 P CA -0.252 62.878 63.100 0.049 0.000 0.781 33 P CB 0.748 32.439 31.700 -0.016 0.000 0.906 34 T N -3.371 111.231 114.554 0.080 0.000 3.604 34 T HA 0.112 4.504 4.350 0.070 0.000 0.305 34 T C -1.578 173.183 174.700 0.102 0.000 0.978 34 T CA -1.315 60.835 62.100 0.083 0.000 0.999 34 T CB 1.477 70.397 68.868 0.087 0.000 1.204 34 T HN -0.015 8.269 8.240 0.073 0.000 0.476 35 D N 0.587 121.049 120.400 0.104 0.000 2.342 35 D HA 0.221 4.991 4.640 0.216 0.000 0.243 35 D C -0.009 176.408 176.300 0.196 0.000 1.019 35 D CA -0.972 53.128 54.000 0.166 0.000 0.864 35 D CB 2.892 43.764 40.800 0.119 0.000 1.315 35 D HN -0.548 7.869 8.370 0.078 0.000 0.468 36 Y N 2.673 122.997 120.300 0.039 0.000 2.081 36 Y HA -0.440 4.144 4.550 0.056 0.000 0.280 36 Y C 1.950 177.877 175.900 0.044 0.000 1.163 36 Y CA 4.485 62.612 58.100 0.046 0.000 1.135 36 Y CB -0.001 38.484 38.460 0.042 0.000 0.970 36 Y HN 0.542 9.207 8.280 0.641 0.000 0.498 37 D N -2.165 118.363 120.400 0.213 0.000 2.084 37 D HA -0.363 4.351 4.640 0.124 0.000 0.194 37 D C 2.016 178.365 176.300 0.081 0.000 0.990 37 D CA 3.914 57.987 54.000 0.122 0.000 0.826 37 D CB -0.870 39.982 40.800 0.088 0.000 0.971 37 D HN 0.249 8.755 8.370 0.227 0.000 0.453 38 S N 0.333 116.077 115.700 0.073 0.000 2.359 38 S HA -0.317 4.168 4.470 0.026 0.000 0.223 38 S C 2.201 176.817 174.600 0.028 0.000 1.039 38 S CA 3.837 62.060 58.200 0.039 0.000 1.042 38 S CB -0.180 63.041 63.200 0.035 0.000 0.915 38 S HN -0.171 8.193 8.310 0.090 0.000 0.439 39 I N 1.480 122.071 120.570 0.035 0.000 2.226 39 I HA -0.562 3.612 4.170 0.007 0.000 0.245 39 I C 1.446 177.599 176.117 0.060 0.000 1.100 39 I CA 3.886 65.202 61.300 0.026 0.000 1.374 39 I CB -0.336 37.663 38.000 -0.003 0.000 1.057 39 I HN 0.596 8.723 8.210 0.050 0.112 0.413 40 K N 0.041 120.482 120.400 0.068 0.000 2.074 40 K HA -0.470 3.906 4.320 0.094 0.000 0.209 40 K C 2.607 179.248 176.600 0.068 0.000 1.048 40 K CA 4.264 60.600 56.287 0.081 0.000 0.926 40 K CB -0.344 32.209 32.500 0.089 0.000 0.713 40 K HN 0.465 8.559 8.250 0.072 0.198 0.444 41 R N -1.508 119.020 120.500 0.047 0.000 2.093 41 R HA -0.182 4.177 4.340 0.031 0.000 0.224 41 R C 2.632 178.940 176.300 0.014 0.000 1.101 41 R CA 2.668 58.784 56.100 0.026 0.000 0.979 41 R CB -0.379 29.928 30.300 0.012 0.000 0.877 41 R HN 0.107 8.305 8.270 0.045 0.098 0.441 42 K N 0.880 121.286 120.400 0.009 0.000 2.147 42 K HA -0.248 4.046 4.320 -0.043 0.000 0.205 42 K C 2.797 179.409 176.600 0.020 0.000 1.049 42 K CA 3.070 59.349 56.287 -0.014 0.000 0.936 42 K CB -0.532 31.944 32.500 -0.039 0.000 0.722 42 K HN -0.255 7.919 8.250 0.015 0.086 0.446 43 I N -0.282 120.348 120.570 0.100 0.000 2.163 43 I HA -0.492 3.827 4.170 0.249 0.000 0.240 43 I C 1.781 177.957 176.117 0.099 0.000 1.081 43 I CA 4.264 65.677 61.300 0.189 0.000 1.353 43 I CB -0.068 38.096 38.000 0.272 0.000 1.054 43 I HN 0.669 8.730 8.210 0.101 0.209 0.407 44 S N -0.537 115.211 115.700 0.079 0.000 2.423 44 S HA -0.163 4.615 4.470 0.085 -0.257 0.231 44 S C 1.953 176.558 174.600 0.009 0.000 1.014 44 S CA 2.316 60.550 58.200 0.056 0.000 0.965 44 S CB -0.185 63.045 63.200 0.049 0.000 0.785 44 S HN -0.318 8.039 8.310 0.079 0.000 0.495 45 E N -0.059 120.133 120.200 -0.014 0.000 2.274 45 E HA -0.176 4.157 4.350 -0.029 0.000 0.194 45 E C 1.276 177.827 176.600 -0.083 0.000 0.996 45 E CA 2.058 58.434 56.400 -0.041 0.000 0.840 45 E CB 0.212 29.885 29.700 -0.045 0.000 0.772 45 E HN 0.193 8.321 8.360 -0.002 0.230 0.491 46 L N -5.190 115.951 121.223 -0.138 0.000 2.375 46 L HA 0.246 4.468 4.340 -0.197 0.000 0.215 46 L C 0.766 177.473 176.870 -0.271 0.000 1.108 46 L CA 0.774 55.456 54.840 -0.265 0.000 0.830 46 L CB 1.366 43.164 42.059 -0.435 0.000 0.959 46 L HN -0.623 7.385 8.230 -0.116 0.152 0.457 47 G N -4.167 104.552 108.800 -0.135 0.000 2.145 47 G HA2 -0.310 3.673 3.960 0.039 0.000 0.145 47 G HA3 -0.310 3.658 3.960 0.014 0.000 0.145 47 G C -0.859 174.218 174.900 0.295 0.000 1.017 47 G CA -0.324 44.792 45.100 0.026 0.000 0.682 47 G HN -0.553 7.546 8.290 -0.082 0.142 0.504 48 F N -0.704 119.232 119.950 -0.023 0.000 2.585 48 F HA 0.358 4.840 4.527 -0.075 0.000 0.350 48 F C -1.642 174.134 175.800 -0.040 0.000 1.074 48 F CA -2.869 55.095 58.000 -0.061 0.000 1.032 48 F CB 3.670 42.604 39.000 -0.111 0.000 1.330 48 F HN 0.076 8.352 8.300 0.143 0.110 0.495 49 D N -2.487 117.981 120.400 0.113 0.000 2.423 49 D HA 0.283 4.968 4.640 0.075 0.000 0.235 49 D C -2.059 174.264 176.300 0.040 0.000 1.011 49 D CA -0.626 53.405 54.000 0.053 0.000 0.963 49 D CB 4.417 45.218 40.800 0.002 0.000 1.349 49 D HN -0.071 8.302 8.370 0.006 0.000 0.508 50 V N -0.444 119.498 119.914 0.046 0.000 2.733 50 V HA 0.725 5.052 4.120 0.038 -0.185 0.306 50 V C -1.932 174.188 176.094 0.043 0.000 1.084 50 V CA -2.225 60.106 62.300 0.050 0.000 0.905 50 V CB 3.399 35.269 31.823 0.077 0.000 1.010 50 V HN 0.053 8.271 8.190 0.045 0.000 0.424 51 K N 7.299 127.723 120.400 0.040 0.000 2.259 51 K HA 0.378 4.722 4.320 0.040 0.000 0.252 51 K C -1.244 175.393 176.600 0.062 0.000 0.936 51 K CA -2.445 53.867 56.287 0.041 0.000 0.810 51 K CB 2.955 35.469 32.500 0.025 0.000 1.143 51 K HN 0.735 8.887 8.250 0.036 0.120 0.427 52 S N 3.747 119.486 115.700 0.065 0.000 2.488 52 S HA 0.286 4.823 4.470 0.112 0.000 0.310 52 S C -0.581 174.060 174.600 0.068 0.000 1.093 52 S CA -0.159 58.092 58.200 0.085 0.000 1.129 52 S CB 0.582 63.832 63.200 0.084 0.000 0.989 52 S HN 0.414 8.756 8.310 0.053 0.000 0.479 53 E N 7.350 127.594 120.200 0.073 0.000 2.042 53 E HA 0.117 4.495 4.350 0.046 0.000 0.260 53 E C 0.107 176.744 176.600 0.062 0.000 0.975 53 E CA -0.919 55.515 56.400 0.058 0.000 0.799 53 E CB -0.099 29.631 29.700 0.051 0.000 1.131 53 E HN -0.325 8.088 8.360 0.088 0.000 0.423 54 G N 7.245 116.076 108.800 0.051 0.000 2.720 54 G HA2 -0.410 3.569 3.960 0.032 0.000 0.293 54 G HA3 -0.410 3.575 3.960 0.042 0.000 0.293 54 G C -0.497 174.433 174.900 0.049 0.000 1.256 54 G CA 1.082 46.208 45.100 0.043 0.000 0.974 54 G HN 0.283 8.599 8.290 0.044 0.000 0.551 55 D N 3.312 123.746 120.400 0.058 0.000 2.469 55 D HA 0.305 4.959 4.640 0.024 0.000 0.213 55 D C -0.382 176.004 176.300 0.143 0.000 1.135 55 D CA -0.008 54.023 54.000 0.052 0.000 0.834 55 D CB 1.476 42.288 40.800 0.022 0.000 1.009 55 D HN 0.023 8.428 8.370 0.060 0.000 0.507 56 L N -0.880 120.442 121.223 0.165 0.000 2.375 56 L HA 0.360 4.888 4.340 0.313 0.000 0.268 56 L C -1.358 175.656 176.870 0.240 0.000 1.058 56 L CA -0.764 54.209 54.840 0.221 0.000 0.803 56 L CB 1.698 43.835 42.059 0.130 0.000 1.212 56 L HN -0.625 7.633 8.230 0.117 0.043 0.451 57 I N 0.192 120.868 120.570 0.176 0.000 2.412 57 I HA 0.335 4.588 4.170 0.139 0.000 0.296 57 I C -1.540 174.600 176.117 0.037 0.000 0.987 57 I CA -1.292 60.046 61.300 0.063 0.000 1.180 57 I CB 2.966 40.826 38.000 -0.233 0.000 1.340 57 I HN -0.325 7.955 8.210 0.116 0.000 0.455 58 I N 7.115 127.715 120.570 0.050 0.000 2.433 58 I HA 0.768 5.163 4.170 0.054 -0.193 0.292 58 I C -1.373 174.767 176.117 0.039 0.000 1.001 58 I CA -3.277 58.050 61.300 0.046 0.000 1.119 58 I CB 1.732 39.756 38.000 0.039 0.000 1.289 58 I HN 0.744 8.991 8.210 0.061 0.000 0.438 59 A N 7.271 130.115 122.820 0.040 0.000 2.306 59 A HA 0.472 4.904 4.320 0.030 -0.094 0.314 59 A C -1.565 175.944 177.584 -0.125 0.000 1.164 59 A CA -1.754 50.281 52.037 -0.003 0.000 0.822 59 A CB 2.515 21.554 19.000 0.066 0.000 1.130 59 A HN 0.361 8.547 8.150 0.059 0.000 0.496 60 S N 1.854 117.434 115.700 -0.199 0.000 2.601 60 S HA 0.445 4.769 4.470 -0.242 0.000 0.312 60 S C -1.166 173.056 174.600 -0.630 0.000 1.107 60 S CA -1.378 56.652 58.200 -0.284 0.000 1.129 60 S CB 0.435 63.539 63.200 -0.160 0.000 0.982 60 S HN 0.484 8.639 8.310 -0.141 0.071 0.469 61 I N 0.893 121.023 120.570 -0.733 0.000 2.740 61 I HA 0.721 3.720 4.170 -1.952 0.000 0.303 61 I C -2.314 173.418 176.117 -0.642 0.000 1.044 61 I CA -4.374 56.228 61.300 -1.163 0.000 1.064 61 I CB 1.907 39.224 38.000 -1.139 0.000 1.249 61 I HN -0.192 7.721 8.210 -0.494 0.000 0.433 62 P HA 0.158 4.421 4.420 -0.261 0.000 0.280 62 P C 0.354 177.508 177.300 -0.243 0.000 1.244 62 P CA 0.324 63.249 63.100 -0.291 0.000 0.784 62 P CB 0.156 31.753 31.700 -0.171 0.000 0.913 63 G N 1.992 110.663 108.800 -0.215 0.000 2.299 63 G HA2 -0.323 3.529 3.960 -0.181 0.000 0.237 63 G HA3 -0.323 3.505 3.960 -0.221 0.000 0.237 63 G C -1.027 173.652 174.900 -0.368 0.000 1.027 63 G CA 0.120 45.079 45.100 -0.236 0.000 0.619 63 G HN 0.330 8.507 8.290 -0.189 0.000 0.513 64 I N -0.441 119.900 120.570 -0.381 0.000 2.525 64 I HA 0.065 3.873 4.170 -0.603 0.000 0.301 64 I C -0.835 175.141 176.117 -0.236 0.000 0.992 64 I CA -0.876 60.169 61.300 -0.424 0.000 1.162 64 I CB 1.516 39.282 38.000 -0.391 0.000 1.332 64 I HN -0.841 7.073 8.210 -0.334 0.095 0.458 65 S N 4.317 119.926 115.700 -0.151 0.000 2.325 65 S HA -0.044 4.367 4.470 -0.099 0.000 0.214 65 S C -0.083 174.477 174.600 -0.067 0.000 1.031 65 S CA 2.257 60.407 58.200 -0.084 0.000 0.972 65 S CB 0.901 64.082 63.200 -0.032 0.000 0.908 65 S HN 0.584 8.816 8.310 -0.131 0.000 0.453 66 R N -4.755 115.729 120.500 -0.025 0.000 2.594 66 R HA 0.373 4.692 4.340 -0.035 0.000 0.265 66 R C -2.444 173.883 176.300 0.045 0.000 1.070 66 R CA -0.780 55.317 56.100 -0.005 0.000 0.909 66 R CB 2.907 33.210 30.300 0.005 0.000 1.243 66 R HN -0.404 7.868 8.270 0.004 0.000 0.455 67 I N -3.932 116.675 120.570 0.062 0.000 2.865 67 I HA 0.723 5.090 4.170 0.134 -0.116 0.302 67 I C -2.060 174.129 176.117 0.120 0.000 1.140 67 I CA -2.251 59.129 61.300 0.134 0.000 1.021 67 I CB 3.733 41.879 38.000 0.243 0.000 1.233 67 I HN -0.086 8.144 8.210 0.033 0.000 0.427 68 E N 2.249 122.528 120.200 0.133 0.000 2.179 68 E HA 0.682 5.245 4.350 0.084 -0.163 0.275 68 E C -1.000 175.668 176.600 0.113 0.000 0.945 68 E CA -1.609 54.852 56.400 0.102 0.000 0.792 68 E CB 2.895 32.644 29.700 0.081 0.000 1.125 68 E HN -0.265 8.185 8.360 0.151 0.000 0.397 69 I N 2.157 122.762 120.570 0.059 0.000 2.509 69 I HA 0.548 4.904 4.170 0.074 -0.142 0.293 69 I C -1.287 174.790 176.117 -0.067 0.000 1.020 69 I CA -2.958 58.354 61.300 0.020 0.000 1.088 69 I CB 1.394 39.404 38.000 0.016 0.000 1.267 69 I HN 0.521 8.748 8.210 0.029 0.000 0.430 70 K N 4.668 125.054 120.400 -0.024 0.000 2.626 70 K HA 0.617 4.929 4.320 -0.015 0.000 0.223 70 K C -2.854 173.760 176.600 0.023 0.000 0.992 70 K CA -2.808 53.485 56.287 0.010 0.000 1.024 70 K CB 2.245 34.785 32.500 0.066 0.000 1.225 70 K HN -0.073 8.185 8.250 0.013 0.000 0.498 71 P HA -0.025 4.414 4.420 0.032 0.000 0.275 71 P C -0.921 176.447 177.300 0.113 0.000 1.227 71 P CA -0.492 62.635 63.100 0.046 0.000 0.781 71 P CB 0.588 32.302 31.700 0.024 0.000 0.906 72 D N 1.652 122.100 120.400 0.080 0.000 2.756 72 D HA 0.101 4.797 4.640 0.094 0.000 0.226 72 D C -0.404 175.932 176.300 0.060 0.000 1.186 72 D CA -1.584 52.460 54.000 0.074 0.000 0.845 72 D CB 3.117 43.950 40.800 0.054 0.000 1.610 72 D HN -0.214 8.193 8.370 0.061 0.000 0.465 73 K N 0.019 120.453 120.400 0.056 0.000 2.113 73 K HA -0.316 4.037 4.320 0.056 0.000 0.208 73 K C 1.600 178.223 176.600 0.039 0.000 1.047 73 K CA 2.425 58.741 56.287 0.048 0.000 0.928 73 K CB 0.157 32.682 32.500 0.041 0.000 0.716 73 K HN 0.253 8.537 8.250 0.057 0.000 0.446 74 R N -2.001 118.516 120.500 0.030 0.000 2.060 74 R HA -0.189 4.162 4.340 0.018 0.000 0.225 74 R C -0.057 176.249 176.300 0.010 0.000 1.155 74 R CA 1.855 57.965 56.100 0.017 0.000 0.930 74 R CB 0.784 31.090 30.300 0.010 0.000 0.829 74 R HN -0.163 8.119 8.270 0.031 0.007 0.433 75 K N -7.710 112.694 120.400 0.008 0.000 2.234 75 K HA 0.104 4.422 4.320 -0.003 0.000 0.263 75 K C -1.895 174.713 176.600 0.013 0.000 1.006 75 K CA -1.371 54.914 56.287 -0.005 0.000 0.854 75 K CB 2.370 34.847 32.500 -0.038 0.000 1.497 75 K HN -0.777 7.481 8.250 0.013 0.000 0.417 76 I N -6.207 114.371 120.570 0.013 0.000 3.074 76 I HA 0.801 5.136 4.170 0.030 -0.147 0.310 76 I C -2.202 173.934 176.117 0.031 0.000 1.153 76 I CA -2.475 58.844 61.300 0.033 0.000 0.993 76 I CB 4.543 42.568 38.000 0.042 0.000 1.237 76 I HN -0.076 8.135 8.210 0.001 0.000 0.443 77 L N -4.186 117.061 121.223 0.040 0.000 2.465 77 L HA 0.725 5.114 4.340 -0.058 -0.084 0.257 77 L C -2.024 174.891 176.870 0.075 0.000 0.988 77 L CA -1.500 53.343 54.840 0.006 0.000 0.827 77 L CB 2.692 44.732 42.059 -0.032 0.000 1.397 77 L HN -0.280 7.978 8.230 0.046 0.000 0.410 78 V N -2.924 117.043 119.914 0.088 0.000 2.876 78 V HA 0.772 5.192 4.120 0.184 -0.190 0.312 78 V C -1.573 174.628 176.094 0.178 0.000 1.085 78 V CA -2.642 59.785 62.300 0.213 0.000 0.945 78 V CB 3.627 35.697 31.823 0.412 0.000 1.017 78 V HN 1.170 9.219 8.190 -0.030 0.123 0.428 79 N N 3.448 122.259 118.700 0.184 0.000 2.461 79 N HA 0.289 5.080 4.740 0.085 0.000 0.284 79 N C -1.274 174.311 175.510 0.125 0.000 1.049 79 N CA -1.284 51.835 53.050 0.114 0.000 0.889 79 N CB 2.609 41.136 38.487 0.066 0.000 1.365 79 N HN -0.047 8.455 8.380 0.203 0.000 0.499 80 T N 3.042 117.631 114.554 0.059 0.000 2.928 80 T HA 0.298 4.716 4.350 0.114 0.000 0.284 80 T C -0.555 174.130 174.700 -0.026 0.000 1.008 80 T CA -1.319 60.791 62.100 0.016 0.000 1.057 80 T CB 2.103 70.859 68.868 -0.186 0.000 1.018 80 T HN 0.189 8.438 8.240 0.015 0.000 0.493 81 G N 1.842 110.661 108.800 0.032 0.000 3.223 81 G HA2 0.189 4.138 3.960 -0.018 0.000 0.198 81 G HA3 0.189 4.171 3.960 0.038 0.000 0.198 81 G C -1.866 173.029 174.900 -0.009 0.000 1.980 81 G CA -0.376 44.730 45.100 0.010 0.000 0.828 81 G HN 0.173 8.535 8.290 0.120 0.000 0.680 82 D N 0.482 120.923 120.400 0.067 0.000 2.192 82 D HA 0.124 4.767 4.640 0.006 0.000 0.246 82 D C -1.238 175.227 176.300 0.275 0.000 1.042 82 D CA -0.330 53.720 54.000 0.084 0.000 0.847 82 D CB 1.083 41.910 40.800 0.046 0.000 1.186 82 D HN -0.192 8.222 8.370 0.074 0.000 0.461 83 Y N -0.520 119.744 120.300 -0.060 0.000 2.496 83 Y HA 0.104 4.614 4.550 -0.067 0.000 0.331 83 Y C -0.073 175.800 175.900 -0.044 0.000 1.140 83 Y CA -2.446 55.617 58.100 -0.061 0.000 1.166 83 Y CB 1.357 39.774 38.460 -0.071 0.000 1.249 83 Y HN 0.080 8.471 8.280 0.185 0.000 0.479 84 D N 1.789 122.219 120.400 0.050 0.000 2.349 84 D HA -0.041 4.608 4.640 0.016 0.000 0.266 84 D C 0.641 176.964 176.300 0.037 0.000 1.293 84 D CA 0.589 54.597 54.000 0.014 0.000 0.926 84 D CB 0.214 40.992 40.800 -0.037 0.000 1.090 84 D HN 0.464 8.800 8.370 -0.058 0.000 0.502 85 S N 5.919 121.641 115.700 0.038 0.000 2.420 85 S HA -0.281 4.217 4.470 0.047 0.000 0.237 85 S C 0.588 175.201 174.600 0.021 0.000 1.023 85 S CA 2.472 60.692 58.200 0.033 0.000 0.991 85 S CB 0.014 63.226 63.200 0.021 0.000 0.792 85 S HN 0.468 8.798 8.310 0.033 0.000 0.488 86 D N -0.848 119.558 120.400 0.011 0.000 2.183 86 D HA -0.055 4.589 4.640 0.006 0.000 0.203 86 D C -0.504 175.798 176.300 0.004 0.000 0.969 86 D CA 1.437 55.439 54.000 0.004 0.000 0.842 86 D CB 0.849 41.647 40.800 -0.003 0.000 0.957 86 D HN -0.594 7.950 8.370 0.008 -0.169 0.484 87 A N -0.593 122.228 122.820 0.002 0.000 2.301 87 A HA 0.086 4.405 4.320 -0.002 0.000 0.298 87 A C -1.099 176.498 177.584 0.021 0.000 1.185 87 A CA -0.721 51.315 52.037 -0.002 0.000 0.830 87 A CB 1.231 20.211 19.000 -0.032 0.000 1.112 87 A HN -0.382 7.616 8.150 0.002 0.153 0.508 88 D N 3.796 124.211 120.400 0.024 0.000 2.455 88 D HA -0.224 4.439 4.640 0.039 0.000 0.265 88 D C 0.984 177.325 176.300 0.068 0.000 1.284 88 D CA 1.564 55.588 54.000 0.040 0.000 0.944 88 D CB 0.162 40.983 40.800 0.035 0.000 1.121 88 D HN 0.286 8.665 8.370 0.015 0.000 0.525 89 K N 4.793 125.252 120.400 0.098 0.000 2.218 89 K HA -0.380 4.110 4.320 0.284 0.000 0.205 89 K C 1.881 178.575 176.600 0.157 0.000 1.046 89 K CA 3.284 59.680 56.287 0.181 0.000 0.933 89 K CB 0.072 32.654 32.500 0.138 0.000 0.728 89 K HN 0.201 8.498 8.250 0.078 0.000 0.454 90 L N -2.994 118.288 121.223 0.097 0.000 2.179 90 L HA -0.226 4.175 4.340 0.101 0.000 0.208 90 L C 0.968 177.895 176.870 0.094 0.000 1.096 90 L CA 2.114 57.008 54.840 0.089 0.000 0.779 90 L CB -0.256 41.840 42.059 0.062 0.000 0.922 90 L HN -0.271 7.978 8.230 0.075 0.026 0.443 91 A N -0.649 122.217 122.820 0.077 0.000 1.854 91 A HA -0.213 4.146 4.320 0.065 0.000 0.214 91 A C 1.851 179.478 177.584 0.072 0.000 1.192 91 A CA 3.094 55.169 52.037 0.064 0.000 0.611 91 A CB -0.693 18.330 19.000 0.039 0.000 0.832 91 A HN 0.083 8.117 8.150 0.068 0.157 0.442 92 V N -5.335 114.611 119.914 0.053 0.000 2.688 92 V HA -0.442 3.668 4.120 -0.017 0.000 0.256 92 V C 1.596 177.767 176.094 0.129 0.000 1.084 92 V CA 3.196 65.497 62.300 0.002 0.000 1.103 92 V CB -0.385 31.330 31.823 -0.180 0.000 0.688 92 V HN 0.218 8.439 8.190 0.050 0.000 0.480 93 V N 1.139 121.179 119.914 0.209 0.000 2.453 93 V HA -0.279 4.096 4.120 0.425 0.000 0.247 93 V C 1.173 177.432 176.094 0.274 0.000 1.048 93 V CA 3.899 66.381 62.300 0.304 0.000 1.049 93 V CB -0.392 31.574 31.823 0.238 0.000 0.672 93 V HN -0.385 7.770 8.190 0.176 0.141 0.457 94 R N -0.867 119.740 120.500 0.178 0.000 2.120 94 R HA -0.200 4.223 4.340 0.138 0.000 0.234 94 R C 2.422 178.811 176.300 0.149 0.000 1.123 94 R CA 3.047 59.231 56.100 0.140 0.000 0.975 94 R CB -1.236 29.123 30.300 0.098 0.000 0.866 94 R HN -0.197 8.046 8.270 0.146 0.114 0.446 95 T N 2.265 116.918 114.554 0.165 0.000 3.009 95 T HA -0.128 4.324 4.350 0.170 0.000 0.258 95 T C 1.387 176.243 174.700 0.259 0.000 1.063 95 T CA 4.381 66.589 62.100 0.179 0.000 1.139 95 T CB 0.335 69.276 68.868 0.122 0.000 0.890 95 T HN -0.546 7.662 8.240 0.155 0.125 0.471 96 Y N 3.262 123.649 120.300 0.145 0.000 2.263 96 Y HA -0.352 4.332 4.550 0.224 0.000 0.292 96 Y C 1.116 177.167 175.900 0.252 0.000 1.130 96 Y CA 3.493 61.721 58.100 0.215 0.000 1.179 96 Y CB 0.157 38.747 38.460 0.217 0.000 0.998 96 Y HN 0.087 8.390 8.280 0.371 0.200 0.532 97 N N -0.712 118.078 118.700 0.151 0.000 2.135 97 N HA -0.331 4.256 4.740 -0.256 0.000 0.186 97 N C 1.576 177.034 175.510 -0.087 0.000 1.027 97 N CA 4.443 57.468 53.050 -0.042 0.000 0.849 97 N CB 0.089 38.632 38.487 0.094 0.000 1.002 97 N HN 0.360 8.812 8.380 0.306 0.112 0.425 98 D N 0.158 120.581 120.400 0.039 0.000 2.158 98 D HA -0.314 4.325 4.640 -0.003 0.000 0.197 98 D C 1.613 177.936 176.300 0.039 0.000 0.995 98 D CA 3.518 57.540 54.000 0.037 0.000 0.846 98 D CB -0.186 40.664 40.800 0.084 0.000 0.941 98 D HN -0.535 7.896 8.370 0.101 0.000 0.456 99 F N 0.837 120.758 119.950 -0.048 0.000 2.075 99 F HA -0.303 4.206 4.527 -0.031 0.000 0.297 99 F C 1.760 177.482 175.800 -0.129 0.000 1.113 99 F CA 2.844 60.828 58.000 -0.027 0.000 1.218 99 F CB 0.102 39.170 39.000 0.113 0.000 0.984 99 F HN -0.714 7.654 8.300 0.268 0.092 0.472 100 I N -2.414 117.811 120.570 -0.574 0.000 2.353 100 I HA -0.427 3.176 4.170 -0.945 0.000 0.248 100 I C 2.544 178.362 176.117 -0.499 0.000 1.119 100 I CA 2.060 62.900 61.300 -0.767 0.000 1.417 100 I CB -1.452 35.962 38.000 -0.976 0.000 1.078 100 I HN -0.606 7.316 8.210 -0.368 0.067 0.421 101 E N 2.371 122.357 120.200 -0.356 0.000 2.097 101 E HA -0.364 3.861 4.350 -0.208 0.000 0.196 101 E C 2.697 179.248 176.600 -0.080 0.000 1.000 101 E CA 3.827 60.114 56.400 -0.189 0.000 0.804 101 E CB -0.318 29.319 29.700 -0.106 0.000 0.740 101 E HN 0.796 8.763 8.360 -0.325 0.198 0.454 102 K N -2.683 117.660 120.400 -0.094 0.000 2.305 102 K HA -0.113 4.253 4.320 0.076 0.000 0.199 102 K C 2.002 178.601 176.600 -0.002 0.000 1.047 102 K CA 1.091 57.368 56.287 -0.017 0.000 0.976 102 K CB -0.138 32.327 32.500 -0.059 0.000 0.765 102 K HN -0.382 7.776 8.250 -0.148 0.002 0.474 103 L N -1.970 119.151 121.223 -0.169 0.000 2.492 103 L HA -0.067 4.205 4.340 -0.114 0.000 0.223 103 L C 0.273 177.169 176.870 0.044 0.000 1.132 103 L CA 1.237 55.971 54.840 -0.175 0.000 0.850 103 L CB 0.572 42.319 42.059 -0.521 0.000 0.966 103 L HN -0.472 7.412 8.230 -0.311 0.160 0.454 104 T N -8.851 105.737 114.554 0.055 0.000 3.058 104 T HA 0.103 4.504 4.350 0.085 0.000 0.247 104 T C 0.558 175.113 174.700 -0.242 0.000 0.987 104 T CA 0.659 62.774 62.100 0.026 0.000 1.062 104 T CB 2.660 71.488 68.868 -0.067 0.000 1.048 104 T HN -0.167 7.896 8.240 -0.016 0.167 0.468 105 G N 2.704 111.500 108.800 -0.006 0.000 2.345 105 G HA2 -0.372 3.780 3.960 0.330 0.000 0.218 105 G HA3 -0.372 2.867 3.960 -1.202 0.000 0.218 105 G C -0.883 173.909 174.900 -0.181 0.000 1.058 105 G CA 0.179 45.173 45.100 -0.177 0.000 0.632 105 G HN 0.205 8.408 8.290 0.090 0.141 0.508 106 Y N 1.578 121.715 120.300 -0.272 0.000 2.683 106 Y HA -0.156 4.300 4.550 -0.156 0.000 0.340 106 Y C -1.210 174.628 175.900 -0.103 0.000 1.245 106 Y CA 0.351 58.352 58.100 -0.165 0.000 1.485 106 Y CB 0.892 39.267 38.460 -0.141 0.000 1.328 106 Y HN -0.192 8.104 8.280 0.155 0.076 0.603 107 S N 0.026 115.764 115.700 0.063 0.000 2.664 107 S HA 0.126 4.945 4.470 0.024 -0.336 0.304 107 S C 0.492 175.130 174.600 0.064 0.000 1.099 107 S CA -2.286 55.937 58.200 0.037 0.000 1.003 107 S CB 2.178 65.382 63.200 0.007 0.000 1.092 107 S HN -0.118 8.217 8.310 0.041 0.000 0.525 108 A N 2.248 125.096 122.820 0.047 0.000 1.972 108 A HA -0.302 4.059 4.320 0.067 0.000 0.219 108 A C 1.682 179.296 177.584 0.051 0.000 1.169 108 A CA 3.422 55.492 52.037 0.055 0.000 0.635 108 A CB -0.467 18.562 19.000 0.049 0.000 0.810 108 A HN 0.762 8.932 8.150 0.033 0.000 0.446 109 K N -1.733 118.690 120.400 0.038 0.000 2.209 109 K HA -0.288 4.050 4.320 0.030 0.000 0.204 109 K C 2.143 178.766 176.600 0.039 0.000 1.048 109 K CA 2.643 58.949 56.287 0.031 0.000 0.940 109 K CB -0.240 32.270 32.500 0.018 0.000 0.729 109 K HN 0.007 8.266 8.250 0.032 0.010 0.451 110 E N -0.747 119.487 120.200 0.057 0.000 2.150 110 E HA -0.235 4.149 4.350 0.056 0.000 0.193 110 E C 2.062 178.715 176.600 0.088 0.000 0.985 110 E CA 2.522 58.974 56.400 0.086 0.000 0.814 110 E CB -0.851 28.951 29.700 0.170 0.000 0.752 110 E HN -0.069 8.160 8.360 0.061 0.168 0.466 111 R N -0.929 119.616 120.500 0.076 0.000 2.154 111 R HA -0.374 3.999 4.340 0.055 0.000 0.248 111 R C 1.946 178.271 176.300 0.041 0.000 1.155 111 R CA 3.041 59.174 56.100 0.056 0.000 0.979 111 R CB -0.454 29.877 30.300 0.052 0.000 0.869 111 R HN -0.216 7.963 8.270 0.076 0.137 0.452 112 K N -0.570 119.853 120.400 0.038 0.000 2.074 112 K HA -0.367 3.968 4.320 0.024 0.000 0.209 112 K C 1.822 178.438 176.600 0.026 0.000 1.048 112 K CA 3.521 59.824 56.287 0.028 0.000 0.926 112 K CB -0.513 32.001 32.500 0.024 0.000 0.713 112 K HN -0.547 7.608 8.250 0.041 0.119 0.444 113 K N -2.649 117.772 120.400 0.034 0.000 2.113 113 K HA -0.318 4.017 4.320 0.025 0.000 0.208 113 K C 2.073 178.689 176.600 0.027 0.000 1.047 113 K CA 2.869 59.175 56.287 0.033 0.000 0.928 113 K CB -0.513 32.016 32.500 0.049 0.000 0.716 113 K HN -0.025 8.146 8.250 0.042 0.104 0.446 114 M N -3.320 116.296 119.600 0.027 0.000 2.099 114 M HA -0.230 4.258 4.480 0.012 0.000 0.262 114 M C 2.002 178.309 176.300 0.010 0.000 1.067 114 M CA 1.975 57.284 55.300 0.014 0.000 1.124 114 M CB -0.348 32.257 32.600 0.008 0.000 1.353 114 M HN -0.492 7.700 8.290 0.034 0.119 0.410 115 M N -0.232 119.376 119.600 0.013 0.000 2.229 115 M HA -0.145 4.340 4.480 0.007 0.000 0.264 115 M C 0.895 177.200 176.300 0.009 0.000 1.063 115 M CA 2.871 58.177 55.300 0.010 0.000 1.114 115 M CB 1.152 33.760 32.600 0.012 0.000 1.387 115 M HN -0.429 7.808 8.290 0.017 0.063 0.420 116 T N 1.958 116.519 114.554 0.011 0.000 2.863 116 T HA -0.032 4.323 4.350 0.008 0.000 0.299 116 T C -0.697 174.008 174.700 0.009 0.000 0.973 116 T CA 1.233 63.339 62.100 0.010 0.000 0.994 116 T CB -0.212 68.662 68.868 0.011 0.000 0.961 116 T HN 0.332 8.450 8.240 0.015 0.130 0.552 117 K N 4.534 124.938 120.400 0.007 0.000 2.078 117 K HA 0.016 4.340 4.320 0.007 0.000 0.203 117 K C 0.390 176.993 176.600 0.005 0.000 1.043 117 K CA 1.701 57.991 56.287 0.005 0.000 0.960 117 K CB 0.358 32.860 32.500 0.003 0.000 0.761 117 K HN -0.149 8.104 8.250 0.006 0.000 0.448 118 D N 0.000 120.403 120.400 0.004 0.000 6.856 118 D HA 0.000 4.642 4.640 0.003 0.000 0.175 118 D CA 0.000 54.002 54.000 0.004 0.000 0.868 118 D CB 0.000 40.802 40.800 0.003 0.000 0.688 118 D HN 0.000 8.372 8.370 0.004 0.000 0.683