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 2l3u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTLYDLPIV LRNLPEDLVL EKPLPEVSVT IRAYPEILNN LTKEQISLWI DATA SEQUENCE DATGKAVGEH TVKIYWQLPA GIEMVSIPDV TYTLKAKEDP LEHHHHHH 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 4.467 4.480 -0.021 0.000 0.227 1 M C 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 K N -0.292 120.035 120.400 -0.121 0.000 2.644 2 K HA 0.233 4.457 4.320 -0.159 0.000 0.284 2 K C -1.391 175.069 176.600 -0.233 0.000 1.023 2 K CA -0.343 55.807 56.287 -0.229 0.000 0.809 2 K CB 1.496 33.758 32.500 -0.398 0.000 1.504 2 K HN -0.455 7.752 8.250 -0.072 0.000 0.365 3 T N -2.504 111.867 114.554 -0.305 0.000 3.266 3 T HA 0.082 4.498 4.350 0.109 0.000 0.264 3 T C 0.113 174.794 174.700 -0.031 0.000 0.839 3 T CA -0.026 62.027 62.100 -0.078 0.000 0.828 3 T CB 0.657 69.532 68.868 0.012 0.000 1.255 3 T HN -0.255 7.775 8.240 -0.350 0.000 0.652 4 L N 0.017 121.147 121.223 -0.155 0.000 1.994 4 L HA -0.132 4.216 4.340 0.013 0.000 0.208 4 L C -0.647 176.252 176.870 0.048 0.000 1.071 4 L CA 1.590 56.401 54.840 -0.049 0.000 0.745 4 L CB -0.093 41.919 42.059 -0.077 0.000 0.892 4 L HN -0.432 7.663 8.230 -0.225 0.000 0.431 5 Y N -3.897 116.404 120.300 0.001 0.000 2.900 5 Y HA -0.285 4.268 4.550 0.004 0.000 0.146 5 Y C -1.162 174.739 175.900 0.002 0.000 1.748 5 Y CA 0.125 58.226 58.100 0.002 0.000 0.997 5 Y CB -1.386 37.075 38.460 0.002 0.000 1.596 5 Y HN -0.399 7.603 8.280 -0.463 0.000 0.335 6 D N -1.448 119.008 120.400 0.094 0.000 2.277 6 D HA -0.103 4.572 4.640 0.059 0.000 0.208 6 D C -0.488 175.857 176.300 0.076 0.000 0.962 6 D CA 0.800 54.838 54.000 0.065 0.000 0.865 6 D CB 0.740 41.559 40.800 0.031 0.000 0.939 6 D HN 0.017 8.415 8.370 0.045 0.000 0.510 7 L N -4.045 117.240 121.223 0.102 0.000 0.590 7 L HA -0.290 4.111 4.340 0.103 0.000 0.356 7 L C -2.180 174.732 176.870 0.070 0.000 1.004 7 L CA -0.360 54.533 54.840 0.088 0.000 1.223 7 L CB -0.710 41.391 42.059 0.070 0.000 0.012 7 L HN -0.711 7.558 8.230 0.131 0.040 0.094 8 P HA -0.231 4.229 4.420 0.066 0.000 0.221 8 P C -0.819 176.531 177.300 0.084 0.000 1.145 8 P CA 0.967 64.109 63.100 0.070 0.000 0.795 8 P CB 0.144 31.885 31.700 0.068 0.000 0.775 9 I N -3.117 117.500 120.570 0.077 0.000 2.396 9 I HA -0.093 4.148 4.170 0.118 0.000 0.289 9 I C -0.585 175.587 176.117 0.090 0.000 1.056 9 I CA -1.582 59.772 61.300 0.089 0.000 1.365 9 I CB -1.179 36.857 38.000 0.061 0.000 1.407 9 I HN -0.670 7.522 8.210 0.066 0.058 0.509 10 V N 8.017 128.011 119.914 0.134 0.000 2.547 10 V HA 0.233 4.400 4.120 0.077 0.000 0.299 10 V C -1.985 174.202 176.094 0.155 0.000 1.040 10 V CA -3.036 59.336 62.300 0.119 0.000 0.913 10 V CB 3.706 35.595 31.823 0.110 0.000 0.992 10 V HN -0.338 7.961 8.190 0.182 0.000 0.449 11 L N 6.870 128.152 121.223 0.099 0.000 2.272 11 L HA 0.184 4.617 4.340 0.155 0.000 0.289 11 L C -1.137 175.798 176.870 0.108 0.000 1.032 11 L CA -1.073 53.830 54.840 0.104 0.000 0.810 11 L CB 1.198 43.272 42.059 0.026 0.000 1.205 11 L HN 0.295 8.563 8.230 0.063 0.000 0.422 12 R N 6.201 126.804 120.500 0.173 0.000 2.668 12 R HA 0.244 4.614 4.340 0.050 0.000 0.279 12 R C -0.520 175.842 176.300 0.103 0.000 0.976 12 R CA -0.710 55.458 56.100 0.113 0.000 0.978 12 R CB 2.644 33.009 30.300 0.108 0.000 1.133 12 R HN 0.089 8.518 8.270 0.265 0.000 0.484 13 N N 1.007 119.739 118.700 0.054 0.000 2.738 13 N HA -0.327 4.429 4.740 0.026 0.000 0.249 13 N C -1.908 173.632 175.510 0.049 0.000 1.047 13 N CA 0.761 53.839 53.050 0.047 0.000 0.707 13 N CB -0.426 38.099 38.487 0.062 0.000 0.937 13 N HN 0.411 8.808 8.380 0.028 0.000 0.545 14 L N 0.205 121.450 121.223 0.037 0.000 2.363 14 L HA 0.329 4.693 4.340 0.039 0.000 0.286 14 L C -1.831 175.050 176.870 0.019 0.000 1.106 14 L CA -2.996 51.862 54.840 0.029 0.000 0.859 14 L CB 0.009 42.078 42.059 0.017 0.000 1.223 14 L HN -0.105 8.143 8.230 0.030 0.000 0.446 15 P HA 0.115 4.539 4.420 0.006 0.000 0.265 15 P C 0.545 177.847 177.300 0.003 0.000 1.222 15 P CA -0.264 62.843 63.100 0.011 0.000 0.767 15 P CB 0.508 32.218 31.700 0.015 0.000 0.801 16 E N 4.537 124.734 120.200 -0.005 0.000 2.065 16 E HA -0.492 3.853 4.350 -0.008 0.000 0.201 16 E C 0.148 176.739 176.600 -0.014 0.000 1.016 16 E CA 2.825 59.218 56.400 -0.011 0.000 0.818 16 E CB -0.801 28.889 29.700 -0.017 0.000 0.749 16 E HN 0.346 8.702 8.360 -0.006 0.000 0.453 17 D N -1.311 119.077 120.400 -0.020 0.000 2.292 17 D HA -0.207 4.409 4.640 -0.039 0.000 0.205 17 D C -0.555 175.736 176.300 -0.015 0.000 0.994 17 D CA 2.165 56.148 54.000 -0.027 0.000 0.897 17 D CB 0.116 40.897 40.800 -0.030 0.000 0.907 17 D HN -0.006 8.352 8.370 -0.020 0.000 0.467 18 L N -5.634 115.588 121.223 -0.001 0.000 2.334 18 L HA 0.667 5.156 4.340 0.011 -0.142 0.273 18 L C -1.263 175.614 176.870 0.011 0.000 1.013 18 L CA -1.332 53.516 54.840 0.012 0.000 0.816 18 L CB 2.503 44.580 42.059 0.029 0.000 1.278 18 L HN -0.472 7.568 8.230 -0.000 0.189 0.431 19 V N -5.125 114.799 119.914 0.016 0.000 3.049 19 V HA 0.469 4.590 4.120 0.002 0.000 0.309 19 V C -1.760 174.344 176.094 0.016 0.000 1.148 19 V CA -2.215 60.090 62.300 0.009 0.000 0.990 19 V CB 3.574 35.400 31.823 0.005 0.000 1.039 19 V HN 0.772 8.976 8.190 0.022 0.000 0.430 20 L N 4.133 125.356 121.223 -0.001 0.000 2.265 20 L HA 0.203 4.557 4.340 0.025 0.000 0.288 20 L C 1.109 177.985 176.870 0.011 0.000 1.058 20 L CA -0.809 54.028 54.840 -0.005 0.000 0.809 20 L CB 0.824 42.841 42.059 -0.071 0.000 1.179 20 L HN 0.344 8.567 8.230 -0.012 0.000 0.429 21 E N 4.425 124.644 120.200 0.031 0.000 2.160 21 E HA -0.264 4.100 4.350 0.024 0.000 0.195 21 E C -0.072 176.542 176.600 0.022 0.000 0.991 21 E CA 1.602 58.019 56.400 0.029 0.000 0.810 21 E CB 0.292 30.015 29.700 0.039 0.000 0.742 21 E HN 0.453 8.843 8.360 0.050 0.000 0.466 22 K N -2.569 117.843 120.400 0.019 0.000 2.536 22 K HA 0.304 4.632 4.320 0.014 0.000 0.269 22 K C -2.727 173.872 176.600 -0.003 0.000 0.965 22 K CA -3.011 53.284 56.287 0.013 0.000 0.860 22 K CB 2.716 35.226 32.500 0.018 0.000 1.423 22 K HN -0.520 7.720 8.250 0.022 0.024 0.438 23 P HA 0.023 4.428 4.420 -0.024 0.000 0.270 23 P C -1.011 176.277 177.300 -0.021 0.000 1.223 23 P CA -0.452 62.642 63.100 -0.010 0.000 0.785 23 P CB 0.514 32.226 31.700 0.020 0.000 0.923 24 L N 0.719 121.920 121.223 -0.037 0.000 2.654 24 L HA 0.011 4.331 4.340 -0.033 0.000 0.271 24 L C -1.289 175.580 176.870 -0.002 0.000 1.169 24 L CA -0.876 53.946 54.840 -0.030 0.000 0.947 24 L CB -1.268 40.766 42.059 -0.041 0.000 1.232 24 L HN 0.179 8.383 8.230 -0.042 0.000 0.486 25 P HA -0.061 4.350 4.420 -0.015 0.000 0.262 25 P C -1.275 176.024 177.300 -0.002 0.000 1.182 25 P CA -0.037 63.063 63.100 -0.001 0.000 0.761 25 P CB 0.631 32.336 31.700 0.008 0.000 0.795 26 E N 2.533 122.725 120.200 -0.013 0.000 2.373 26 E HA -0.095 4.256 4.350 0.001 0.000 0.267 26 E C -0.878 175.716 176.600 -0.010 0.000 1.032 26 E CA -0.010 56.385 56.400 -0.008 0.000 0.889 26 E CB 0.524 30.215 29.700 -0.015 0.000 0.984 26 E HN 0.160 8.505 8.360 -0.025 0.000 0.425 27 V N 3.229 123.139 119.914 -0.007 0.000 3.087 27 V HA 0.145 4.255 4.120 -0.016 0.000 0.306 27 V C -1.677 174.409 176.094 -0.013 0.000 1.187 27 V CA -1.318 60.974 62.300 -0.014 0.000 0.999 27 V CB 2.097 33.909 31.823 -0.018 0.000 1.049 27 V HN -0.025 8.165 8.190 -0.001 0.000 0.431 28 S N 4.380 120.069 115.700 -0.018 0.000 2.632 28 S HA 0.323 4.788 4.470 -0.009 0.000 0.271 28 S C -0.682 173.902 174.600 -0.027 0.000 1.260 28 S CA -0.446 57.744 58.200 -0.017 0.000 1.010 28 S CB 0.556 63.746 63.200 -0.017 0.000 0.965 28 S HN -0.054 8.244 8.310 -0.021 0.000 0.534 29 V N -2.334 117.565 119.914 -0.024 0.000 2.962 29 V HA 0.213 4.299 4.120 -0.057 0.000 0.313 29 V C -0.815 175.257 176.094 -0.036 0.000 1.099 29 V CA -1.545 60.731 62.300 -0.040 0.000 0.971 29 V CB 2.543 34.345 31.823 -0.034 0.000 1.028 29 V HN -0.292 7.889 8.190 -0.014 0.000 0.430 30 T N 5.557 120.079 114.554 -0.053 0.000 2.786 30 T HA 0.342 4.675 4.350 -0.029 0.000 0.283 30 T C -1.628 173.044 174.700 -0.046 0.000 0.992 30 T CA -0.301 61.772 62.100 -0.044 0.000 0.954 30 T CB 0.973 69.811 68.868 -0.050 0.000 0.934 30 T HN 0.398 8.594 8.240 -0.074 0.000 0.440 31 I N 2.912 123.469 120.570 -0.022 0.000 2.846 31 I HA 0.324 4.485 4.170 -0.015 0.000 0.307 31 I C -0.661 175.450 176.117 -0.010 0.000 1.053 31 I CA -2.580 58.717 61.300 -0.005 0.000 1.050 31 I CB 2.655 40.673 38.000 0.030 0.000 1.239 31 I HN 0.356 8.558 8.210 -0.015 0.000 0.439 32 R N 3.918 124.414 120.500 -0.006 0.000 2.473 32 R HA 0.336 4.651 4.340 -0.041 0.000 0.303 32 R C -2.328 173.956 176.300 -0.027 0.000 1.002 32 R CA -0.541 55.541 56.100 -0.030 0.000 0.884 32 R CB 1.569 31.844 30.300 -0.041 0.000 1.173 32 R HN 0.329 8.605 8.270 0.010 0.000 0.464 33 A N 3.573 126.361 122.820 -0.053 0.000 2.511 33 A HA 0.194 4.457 4.320 -0.094 0.000 0.293 33 A C -2.273 175.252 177.584 -0.098 0.000 1.098 33 A CA -0.368 51.642 52.037 -0.045 0.000 0.643 33 A CB 1.444 20.486 19.000 0.070 0.000 1.302 33 A HN 0.030 8.144 8.150 -0.060 0.000 0.446 34 Y N -0.803 119.511 120.300 0.022 0.000 2.480 34 Y HA 0.014 4.573 4.550 0.015 0.000 0.338 34 Y C 0.830 176.740 175.900 0.017 0.000 1.220 34 Y CA -1.638 56.473 58.100 0.018 0.000 1.430 34 Y CB 0.159 38.629 38.460 0.017 0.000 1.311 34 Y HN 0.229 8.675 8.280 0.277 0.000 0.575 35 P HA -0.192 4.269 4.420 0.070 0.000 0.222 35 P C 1.011 178.367 177.300 0.094 0.000 1.153 35 P CA 1.899 65.055 63.100 0.094 0.000 0.798 35 P CB 0.148 31.890 31.700 0.069 0.000 0.796 36 E N -0.803 119.467 120.200 0.116 0.000 2.077 36 E HA -0.239 4.143 4.350 0.053 0.000 0.193 36 E C 1.230 177.866 176.600 0.061 0.000 0.989 36 E CA 2.820 59.262 56.400 0.070 0.000 0.800 36 E CB -1.076 28.650 29.700 0.044 0.000 0.746 36 E HN 0.657 9.086 8.360 0.170 0.033 0.452 37 I N -7.311 113.310 120.570 0.086 0.000 2.584 37 I HA -0.063 4.136 4.170 0.049 0.000 0.255 37 I C 1.332 177.490 176.117 0.068 0.000 1.145 37 I CA 2.020 63.363 61.300 0.071 0.000 1.462 37 I CB 0.190 38.242 38.000 0.087 0.000 1.102 37 I HN -0.932 7.356 8.210 0.131 0.000 0.433 38 L N 0.239 121.508 121.223 0.077 0.000 2.156 38 L HA -0.404 3.972 4.340 0.061 0.000 0.208 38 L C 1.237 178.136 176.870 0.048 0.000 1.095 38 L CA 2.963 57.840 54.840 0.061 0.000 0.770 38 L CB -0.323 41.770 42.059 0.057 0.000 0.914 38 L HN -0.382 7.906 8.230 0.096 0.000 0.439 39 N N -2.835 115.893 118.700 0.047 0.000 2.457 39 N HA -0.168 4.591 4.740 0.033 0.000 0.180 39 N C 0.922 176.451 175.510 0.032 0.000 1.050 39 N CA 1.678 54.750 53.050 0.036 0.000 0.906 39 N CB 0.400 38.908 38.487 0.035 0.000 0.968 39 N HN -0.093 8.194 8.380 0.055 0.126 0.445 40 N N -2.246 116.475 118.700 0.034 0.000 2.482 40 N HA -0.047 4.707 4.740 0.024 0.000 0.179 40 N C -0.202 175.326 175.510 0.029 0.000 1.039 40 N CA 0.266 53.333 53.050 0.028 0.000 0.884 40 N CB 0.558 39.060 38.487 0.025 0.000 1.113 40 N HN -0.498 7.727 8.380 0.041 0.179 0.440 41 L N 1.335 122.580 121.223 0.037 0.000 2.456 41 L HA 0.021 4.381 4.340 0.034 0.000 0.272 41 L C -0.835 176.058 176.870 0.037 0.000 1.189 41 L CA 0.744 55.607 54.840 0.039 0.000 0.846 41 L CB 0.730 42.819 42.059 0.049 0.000 1.111 41 L HN 0.110 8.244 8.230 0.042 0.121 0.475 42 T N 4.120 118.695 114.554 0.036 0.000 2.940 42 T HA 0.260 4.631 4.350 0.035 0.000 0.288 42 T C 1.412 176.137 174.700 0.042 0.000 1.045 42 T CA -2.015 60.106 62.100 0.035 0.000 1.018 42 T CB 2.129 71.013 68.868 0.028 0.000 1.151 42 T HN -0.206 8.215 8.240 0.035 -0.160 0.529 43 K N 2.780 123.206 120.400 0.043 0.000 2.097 43 K HA -0.171 4.184 4.320 0.059 0.000 0.205 43 K C 2.048 178.679 176.600 0.052 0.000 1.050 43 K CA 2.638 58.955 56.287 0.051 0.000 0.938 43 K CB -0.065 32.464 32.500 0.048 0.000 0.718 43 K HN 0.557 8.830 8.250 0.038 0.000 0.442 44 E N -2.896 117.329 120.200 0.041 0.000 2.267 44 E HA -0.269 4.105 4.350 0.039 0.000 0.197 44 E C 0.813 177.435 176.600 0.037 0.000 0.998 44 E CA 1.923 58.345 56.400 0.036 0.000 0.830 44 E CB -0.439 29.276 29.700 0.025 0.000 0.751 44 E HN -0.615 7.767 8.360 0.036 0.000 0.491 45 Q N -4.328 115.495 119.800 0.039 0.000 2.389 45 Q HA -0.111 4.245 4.340 0.027 0.000 0.204 45 Q C 0.076 176.108 176.000 0.052 0.000 0.944 45 Q CA 0.207 56.032 55.803 0.037 0.000 0.908 45 Q CB 0.919 29.676 28.738 0.032 0.000 1.002 45 Q HN -0.765 7.372 8.270 0.041 0.157 0.493 46 I N -0.602 120.011 120.570 0.072 0.000 2.371 46 I HA -0.003 4.225 4.170 0.097 0.000 0.290 46 I C -0.253 175.945 176.117 0.134 0.000 1.028 46 I CA -2.006 59.356 61.300 0.104 0.000 1.345 46 I CB -0.896 37.174 38.000 0.117 0.000 1.407 46 I HN -0.487 7.587 8.210 0.068 0.177 0.501 47 S N 7.402 123.208 115.700 0.177 0.000 2.404 47 S HA 0.144 4.749 4.470 0.226 0.000 0.309 47 S C -1.761 173.110 174.600 0.451 0.000 1.076 47 S CA -1.100 57.273 58.200 0.289 0.000 1.095 47 S CB -0.107 63.268 63.200 0.292 0.000 0.972 47 S HN -0.013 8.389 8.310 0.152 0.000 0.484 48 L N 6.595 128.078 121.223 0.434 0.000 2.406 48 L HA 0.437 4.936 4.340 0.264 0.000 0.272 48 L C -2.032 175.118 176.870 0.467 0.000 0.980 48 L CA -0.302 54.752 54.840 0.356 0.000 0.831 48 L CB 2.328 44.507 42.059 0.200 0.000 1.253 48 L HN 0.163 8.600 8.230 0.345 0.000 0.406 49 W N 1.533 122.900 121.300 0.113 0.000 2.874 49 W HA 0.806 5.661 4.660 0.071 -0.153 0.403 49 W C -3.181 173.420 176.519 0.137 0.000 1.144 49 W CA -1.211 56.191 57.345 0.095 0.000 1.175 49 W CB 2.073 31.575 29.460 0.070 0.000 1.483 49 W HN -0.196 7.953 8.180 -0.053 0.000 0.591 50 I N -1.791 118.870 120.570 0.152 0.000 2.865 50 I HA 0.405 4.534 4.170 -0.068 0.000 0.302 50 I C -2.172 174.092 176.117 0.246 0.000 1.140 50 I CA -1.318 60.027 61.300 0.075 0.000 1.021 50 I CB 3.988 42.046 38.000 0.097 0.000 1.233 50 I HN -0.370 8.084 8.210 0.407 0.000 0.427 51 D N 2.432 122.962 120.400 0.217 0.000 2.427 51 D HA 0.194 4.981 4.640 0.244 0.000 0.226 51 D C -0.834 175.576 176.300 0.184 0.000 1.076 51 D CA -1.322 52.811 54.000 0.222 0.000 0.849 51 D CB 0.188 41.103 40.800 0.191 0.000 1.052 51 D HN 0.257 8.747 8.370 0.200 0.000 0.515 52 A N 2.923 125.837 122.820 0.157 0.000 2.251 52 A HA 0.094 4.521 4.320 0.179 0.000 0.209 52 A C -0.541 177.111 177.584 0.112 0.000 1.187 52 A CA 0.325 52.448 52.037 0.143 0.000 0.823 52 A CB 0.512 19.580 19.000 0.113 0.000 0.846 52 A HN -0.398 7.842 8.150 0.151 0.000 0.486 53 T N -1.771 112.843 114.554 0.100 0.000 2.856 53 T HA -0.219 4.168 4.350 0.061 0.000 0.306 53 T C 1.950 176.692 174.700 0.071 0.000 1.062 53 T CA 0.304 62.448 62.100 0.073 0.000 1.083 53 T CB 0.654 69.559 68.868 0.063 0.000 0.984 53 T HN -0.715 7.522 8.240 0.113 0.071 0.542 54 G N 5.953 114.783 108.800 0.051 0.000 3.019 54 G HA2 -0.457 3.521 3.960 0.030 0.000 0.231 54 G HA3 -0.457 3.529 3.960 0.044 0.000 0.231 54 G C -0.454 174.469 174.900 0.038 0.000 1.225 54 G CA 1.517 46.642 45.100 0.041 0.000 0.845 54 G HN 0.449 8.765 8.290 0.043 0.000 0.527 55 K N 2.741 123.177 120.400 0.060 0.000 2.518 55 K HA -0.149 4.188 4.320 0.027 0.000 0.276 55 K C -0.561 176.066 176.600 0.045 0.000 0.974 55 K CA 0.510 56.832 56.287 0.058 0.000 0.986 55 K CB 0.571 33.140 32.500 0.115 0.000 0.901 55 K HN 0.183 8.343 8.250 0.079 0.138 0.497 56 A N 1.837 124.671 122.820 0.023 0.000 2.309 56 A HA 0.129 4.466 4.320 0.028 0.000 0.317 56 A C -1.052 176.552 177.584 0.034 0.000 1.134 56 A CA -0.827 51.222 52.037 0.020 0.000 0.866 56 A CB 1.124 20.122 19.000 -0.003 0.000 1.329 56 A HN -0.177 7.973 8.150 0.000 0.000 0.477 57 V N -0.236 119.697 119.914 0.033 0.000 2.763 57 V HA -0.253 3.906 4.120 0.064 0.000 0.306 57 V C 0.002 176.114 176.094 0.029 0.000 1.059 57 V CA 1.698 64.023 62.300 0.042 0.000 1.138 57 V CB -0.185 31.658 31.823 0.033 0.000 0.940 57 V HN 0.027 8.232 8.190 0.025 0.000 0.489 58 G N 5.295 114.118 108.800 0.039 0.000 2.371 58 G HA2 -0.144 3.829 3.960 0.022 0.000 0.663 58 G HA3 -0.144 3.819 3.960 0.006 0.000 0.663 58 G C -2.414 172.484 174.900 -0.004 0.000 1.311 58 G CA -0.942 44.169 45.100 0.018 0.000 0.985 58 G HN -0.450 7.877 8.290 0.062 0.000 0.566 59 E N -0.193 119.990 120.200 -0.029 0.000 2.174 59 E HA 0.339 4.690 4.350 -0.216 -0.130 0.282 59 E C -1.265 175.300 176.600 -0.058 0.000 0.992 59 E CA -0.712 55.624 56.400 -0.106 0.000 0.803 59 E CB 1.332 30.985 29.700 -0.079 0.000 1.090 59 E HN 0.256 8.608 8.360 -0.013 0.000 0.396 60 H N 5.548 124.434 119.070 -0.307 0.000 3.012 60 H HA 0.215 4.676 4.556 -0.158 0.000 0.367 60 H C -1.489 173.678 175.328 -0.268 0.000 1.211 60 H CA -0.784 55.130 56.048 -0.223 0.000 1.139 60 H CB 3.226 32.897 29.762 -0.152 0.000 1.838 60 H HN 0.223 8.267 8.280 -0.394 0.000 0.550 61 T N 6.214 120.244 114.554 -0.873 0.000 2.845 61 T HA 0.674 5.014 4.350 -0.400 -0.231 0.288 61 T C -0.640 173.690 174.700 -0.616 0.000 0.980 61 T CA -0.083 61.658 62.100 -0.599 0.000 1.071 61 T CB 0.647 69.266 68.868 -0.414 0.000 0.941 61 T HN 0.147 7.702 8.240 -1.141 0.000 0.487 62 V N 0.581 120.321 119.914 -0.290 0.000 3.114 62 V HA 0.409 4.429 4.120 -0.166 0.000 0.308 62 V C -1.974 174.025 176.094 -0.157 0.000 1.168 62 V CA -2.658 59.545 62.300 -0.161 0.000 1.015 62 V CB 3.728 35.541 31.823 -0.017 0.000 1.050 62 V HN -0.020 8.035 8.190 -0.224 0.000 0.433 63 K N 2.496 122.773 120.400 -0.206 0.000 2.118 63 K HA 0.160 4.339 4.320 -0.234 0.000 0.267 63 K C -0.444 175.927 176.600 -0.381 0.000 0.991 63 K CA -0.550 55.563 56.287 -0.291 0.000 0.916 63 K CB 0.998 33.293 32.500 -0.342 0.000 1.041 63 K HN 0.006 8.141 8.250 -0.191 0.000 0.455 64 I N 1.980 122.364 120.570 -0.310 0.000 2.312 64 I HA 0.143 4.148 4.170 -0.275 0.000 0.291 64 I C 0.640 176.597 176.117 -0.266 0.000 1.031 64 I CA -2.416 58.724 61.300 -0.267 0.000 1.293 64 I CB -1.210 36.711 38.000 -0.132 0.000 1.403 64 I HN 0.413 8.465 8.210 -0.262 0.000 0.484 65 Y N 6.983 127.100 120.300 -0.305 0.000 2.937 65 Y HA -0.187 4.404 4.550 0.069 0.000 0.364 65 Y C 0.017 175.816 175.900 -0.169 0.000 1.164 65 Y CA -0.799 57.170 58.100 -0.218 0.000 2.025 65 Y CB -2.536 35.671 38.460 -0.421 0.000 2.155 65 Y HN 0.407 8.505 8.280 -0.304 0.000 0.409 66 W N 1.618 122.825 121.300 -0.155 0.000 2.209 66 W HA 0.040 4.846 4.660 -0.026 -0.162 0.344 66 W C -0.991 175.562 176.519 0.057 0.000 1.285 66 W CA -0.195 57.126 57.345 -0.041 0.000 1.267 66 W CB 0.943 30.380 29.460 -0.040 0.000 1.167 66 W HN -0.092 8.350 8.180 0.559 0.073 0.574 67 Q N 3.478 123.080 119.800 -0.331 0.000 2.305 67 Q HA 0.307 4.154 4.340 -0.821 0.000 0.271 67 Q C -1.623 174.218 176.000 -0.266 0.000 1.046 67 Q CA -0.745 54.794 55.803 -0.439 0.000 0.798 67 Q CB 3.850 32.535 28.738 -0.089 0.000 1.286 67 Q HN 0.025 8.289 8.270 -0.009 0.000 0.435 68 L N 2.708 123.751 121.223 -0.299 0.000 2.376 68 L HA 0.520 4.840 4.340 -0.033 0.000 0.275 68 L C -1.278 175.554 176.870 -0.065 0.000 0.987 68 L CA -2.609 52.174 54.840 -0.096 0.000 0.828 68 L CB 1.702 43.755 42.059 -0.010 0.000 1.249 68 L HN 0.405 8.366 8.230 -0.448 0.000 0.409 69 P HA 0.209 4.610 4.420 -0.032 0.000 0.220 69 P C -1.736 175.564 177.300 -0.001 0.000 1.806 69 P CA -0.121 62.968 63.100 -0.018 0.000 0.976 69 P CB -1.657 30.037 31.700 -0.010 0.000 1.952 70 A N 1.984 124.807 122.820 0.005 0.000 4.928 70 A HA 0.147 4.478 4.320 0.017 0.000 0.242 70 A C -0.846 176.760 177.584 0.036 0.000 0.976 70 A CA 0.131 52.182 52.037 0.024 0.000 0.612 70 A CB 0.975 19.999 19.000 0.041 0.000 1.867 70 A HN -0.412 7.666 8.150 -0.007 0.069 0.907 71 G N -0.344 108.493 108.800 0.061 0.000 4.637 71 G HA2 0.345 4.346 3.960 0.067 0.000 0.308 71 G HA3 0.345 4.356 3.960 0.085 0.000 0.308 71 G C -0.836 174.129 174.900 0.109 0.000 1.377 71 G CA -0.175 44.973 45.100 0.080 0.000 1.176 71 G HN -0.028 8.302 8.290 0.066 0.000 0.601 72 I N 0.417 121.053 120.570 0.110 0.000 2.460 72 I HA 0.039 4.282 4.170 0.123 0.000 0.298 72 I C -0.750 175.474 176.117 0.178 0.000 0.989 72 I CA -0.583 60.798 61.300 0.136 0.000 1.173 72 I CB 1.384 39.470 38.000 0.143 0.000 1.338 72 I HN -0.487 7.714 8.210 0.092 0.064 0.456 73 E N 5.328 125.622 120.200 0.157 0.000 2.235 73 E HA 0.326 4.827 4.350 0.251 0.000 0.265 73 E C -1.619 175.059 176.600 0.130 0.000 0.940 73 E CA -1.639 54.862 56.400 0.169 0.000 0.819 73 E CB 2.676 32.432 29.700 0.092 0.000 1.206 73 E HN 0.071 8.500 8.360 0.115 0.000 0.409 74 M N 2.480 122.119 119.600 0.065 0.000 2.084 74 M HA 0.018 4.413 4.480 -0.142 0.000 0.351 74 M C 0.163 176.365 176.300 -0.162 0.000 1.240 74 M CA 0.018 55.209 55.300 -0.181 0.000 1.083 74 M CB 0.261 32.451 32.600 -0.684 0.000 1.593 74 M HN 0.302 8.666 8.290 0.125 0.000 0.463 75 V N 8.422 128.259 119.914 -0.129 0.000 2.214 75 V HA -0.239 3.834 4.120 -0.079 0.000 0.244 75 V C 0.637 176.650 176.094 -0.135 0.000 1.045 75 V CA 2.531 64.768 62.300 -0.104 0.000 0.993 75 V CB 0.492 32.265 31.823 -0.082 0.000 0.633 75 V HN 0.370 8.491 8.190 -0.115 0.000 0.449 76 S N -6.245 109.361 115.700 -0.158 0.000 2.622 76 S HA 0.118 4.473 4.470 -0.192 0.000 0.275 76 S C -1.598 172.904 174.600 -0.164 0.000 1.112 76 S CA -0.161 57.942 58.200 -0.162 0.000 0.837 76 S CB 0.810 63.941 63.200 -0.115 0.000 1.082 76 S HN -0.344 7.873 8.310 -0.156 0.000 0.456 77 I N -1.884 118.586 120.570 -0.168 0.000 9.119 77 I HA -0.141 3.940 4.170 -0.148 0.000 0.126 77 I C -2.757 173.261 176.117 -0.165 0.000 1.830 77 I CA 0.232 61.443 61.300 -0.147 0.000 2.091 77 I CB -0.937 36.999 38.000 -0.106 0.000 3.893 77 I HN 0.119 8.225 8.210 -0.172 0.000 0.185 78 P HA 0.376 4.736 4.420 -0.100 0.000 0.287 78 P C -1.587 175.647 177.300 -0.110 0.000 1.290 78 P CA -0.750 62.287 63.100 -0.104 0.000 0.889 78 P CB 1.058 32.713 31.700 -0.074 0.000 1.190 79 D N -1.087 119.255 120.400 -0.097 0.000 2.268 79 D HA 0.142 4.712 4.640 -0.117 0.000 0.249 79 D C -0.182 176.077 176.300 -0.068 0.000 1.008 79 D CA -1.044 52.895 54.000 -0.101 0.000 0.939 79 D CB 1.273 42.004 40.800 -0.114 0.000 1.170 79 D HN -0.159 8.158 8.370 -0.087 0.000 0.468 80 V N -3.755 116.124 119.914 -0.058 0.000 2.555 80 V HA 0.419 4.550 4.120 0.018 0.000 0.302 80 V C -1.249 174.829 176.094 -0.027 0.000 1.038 80 V CA -1.145 61.160 62.300 0.008 0.000 0.887 80 V CB 2.243 34.115 31.823 0.083 0.000 0.991 80 V HN -0.106 8.033 8.190 -0.085 0.000 0.434 81 T N 6.383 120.940 114.554 0.005 0.000 2.991 81 T HA 0.385 4.561 4.350 -0.290 0.000 0.303 81 T C -1.034 173.672 174.700 0.010 0.000 1.015 81 T CA -0.164 61.870 62.100 -0.111 0.000 1.007 81 T CB 1.513 70.316 68.868 -0.107 0.000 1.034 81 T HN -0.021 8.254 8.240 0.058 0.000 0.446 82 Y N 3.616 123.911 120.300 -0.008 0.000 2.896 82 Y HA 0.426 4.975 4.550 -0.001 0.000 0.317 82 Y C -2.544 173.364 175.900 0.015 0.000 1.444 82 Y CA -2.207 55.895 58.100 0.004 0.000 1.084 82 Y CB 0.561 39.026 38.460 0.008 0.000 1.382 82 Y HN 0.043 7.860 8.280 -0.772 0.000 0.471 83 T N 2.162 116.888 114.554 0.286 0.000 2.864 83 T HA 0.166 4.562 4.350 0.077 0.000 0.299 83 T C -1.894 172.948 174.700 0.236 0.000 1.011 83 T CA -0.515 61.685 62.100 0.166 0.000 0.975 83 T CB 0.964 69.887 68.868 0.092 0.000 0.962 83 T HN 0.107 8.562 8.240 0.359 0.000 0.448 84 L N 8.126 129.484 121.223 0.226 0.000 2.312 84 L HA 0.270 4.723 4.340 0.187 0.000 0.281 84 L C -1.547 175.384 176.870 0.102 0.000 1.070 84 L CA -0.640 54.315 54.840 0.191 0.000 0.805 84 L CB 1.525 43.718 42.059 0.224 0.000 1.174 84 L HN -0.154 8.175 8.230 0.166 0.000 0.434 85 K N 4.631 125.076 120.400 0.075 0.000 2.444 85 K HA 0.338 4.685 4.320 0.044 0.000 0.252 85 K C -1.842 174.777 176.600 0.032 0.000 0.993 85 K CA -2.033 54.282 56.287 0.047 0.000 0.847 85 K CB 4.381 36.905 32.500 0.040 0.000 1.340 85 K HN -0.064 8.230 8.250 0.075 0.000 0.446 86 A N 1.294 124.126 122.820 0.020 0.000 2.351 86 A HA 0.164 4.593 4.320 0.004 -0.107 0.257 86 A C 0.127 177.708 177.584 -0.005 0.000 1.087 86 A CA -0.251 51.789 52.037 0.004 0.000 0.798 86 A CB 0.529 19.526 19.000 -0.004 0.000 1.033 86 A HN 0.305 8.468 8.150 0.022 0.000 0.488 87 K N 1.420 121.809 120.400 -0.019 0.000 2.451 87 K HA -0.181 4.132 4.320 -0.012 0.000 0.280 87 K C 0.327 176.908 176.600 -0.031 0.000 1.020 87 K CA 0.081 56.354 56.287 -0.024 0.000 1.008 87 K CB 0.478 32.957 32.500 -0.035 0.000 0.917 87 K HN 0.532 8.676 8.250 -0.023 0.092 0.478 88 E N 7.960 128.150 120.200 -0.016 0.000 2.148 88 E HA -0.073 4.270 4.350 -0.012 0.000 0.308 88 E C -0.991 175.601 176.600 -0.015 0.000 1.278 88 E CA -0.691 55.703 56.400 -0.010 0.000 1.368 88 E CB -0.608 29.094 29.700 0.003 0.000 1.229 88 E HN 0.373 8.728 8.360 -0.009 0.000 0.494 89 D N 4.092 124.469 120.400 -0.039 0.000 2.536 89 D HA -0.123 4.498 4.640 -0.031 0.000 0.260 89 D C -0.597 175.705 176.300 0.004 0.000 1.270 89 D CA 0.244 54.222 54.000 -0.036 0.000 0.934 89 D CB 0.308 41.053 40.800 -0.090 0.000 1.129 89 D HN -0.403 7.865 8.370 -0.064 0.063 0.533 90 P HA 0.059 4.498 4.420 0.032 0.000 0.234 90 P C 0.345 177.669 177.300 0.039 0.000 1.175 90 P CA 0.701 63.817 63.100 0.027 0.000 0.801 90 P CB 0.385 32.096 31.700 0.019 0.000 0.891 91 L N -2.576 118.670 121.223 0.038 0.000 2.275 91 L HA -0.089 4.279 4.340 0.047 0.000 0.215 91 L C -0.291 176.629 176.870 0.083 0.000 1.119 91 L CA 0.055 54.927 54.840 0.053 0.000 0.790 91 L CB -0.292 41.795 42.059 0.046 0.000 0.919 91 L HN -0.516 7.698 8.230 0.025 0.031 0.443 92 E N -3.953 116.309 120.200 0.104 0.000 7.670 92 E HA -0.396 4.090 4.350 0.227 0.000 0.463 92 E C -1.394 175.341 176.600 0.224 0.000 0.435 92 E CA 0.737 57.237 56.400 0.166 0.000 0.770 92 E CB -0.100 29.665 29.700 0.107 0.000 0.972 92 E HN -0.647 7.719 8.360 0.080 0.042 0.272 93 H N 3.717 122.911 119.070 0.206 0.000 1.690 93 H HA -0.028 4.586 4.556 0.096 0.000 0.139 93 H C -1.256 174.178 175.328 0.177 0.000 1.095 93 H CA 0.927 57.059 56.048 0.140 0.000 1.028 93 H CB 0.966 30.763 29.762 0.058 0.000 0.687 93 H HN 0.110 8.711 8.280 0.535 0.000 0.294 94 H N -0.411 118.662 119.070 0.006 0.000 2.822 94 H HA -0.052 4.447 4.556 -0.095 0.000 0.373 94 H C -0.613 174.579 175.328 -0.227 0.000 1.223 94 H CA -0.307 55.624 56.048 -0.195 0.000 1.436 94 H CB -0.598 28.911 29.762 -0.421 0.000 1.439 94 H HN -0.094 8.624 8.280 0.729 0.000 0.618 95 H N -2.400 116.632 119.070 -0.064 0.000 3.481 95 H HA -0.320 4.228 4.556 -0.014 0.000 0.291 95 H C -1.028 174.205 175.328 -0.160 0.000 0.790 95 H CA -0.048 55.902 56.048 -0.162 0.000 0.877 95 H CB -0.426 29.109 29.762 -0.379 0.000 1.460 95 H HN 0.437 8.569 8.280 -0.246 0.000 0.317 96 H N 2.525 121.641 119.070 0.077 0.000 3.184 96 H HA -0.247 4.322 4.556 0.021 0.000 0.274 96 H C 0.421 175.837 175.328 0.148 0.000 0.962 96 H CA 0.523 56.611 56.048 0.066 0.000 1.441 96 H CB -0.367 29.429 29.762 0.057 0.000 1.518 96 H HN -0.022 8.562 8.280 0.507 0.000 0.539 97 H N 2.715 121.768 119.070 -0.028 0.000 4.071 97 H HA -0.419 4.141 4.556 0.007 0.000 0.256 97 H C -1.330 173.985 175.328 -0.023 0.000 0.616 97 H CA 0.736 56.769 56.048 -0.024 0.000 0.796 97 H CB 0.465 30.223 29.762 -0.006 0.000 1.005 97 H HN 0.452 8.802 8.280 0.117 0.000 0.466 98 H N 0.000 118.470 119.070 -1.000 0.000 2.539 98 H HA 0.000 4.336 4.556 -0.366 0.000 0.296 98 H CA 0.000 55.706 56.048 -0.570 0.000 1.023 98 H CB 0.000 29.562 29.762 -0.333 0.000 1.292 98 H HN 0.000 7.076 8.280 -2.007 0.000 0.496