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 1v4r_4_A DATA FIRST_RESID 1 DATA SEQUENCE MPYKAPEGKG YADVATHFRT LIKSGELAPG DTLPSVADIR AQFGVAAKTV DATA SEQUENCE SRALAVLKSE GLVSSRGALG TVVEKNPIVI TGADRLKRME KNGMRYAPGE 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 P HA 0.211 4.669 4.420 0.062 0.000 0.287 2 P C -1.749 175.586 177.300 0.058 0.000 1.307 2 P CA -0.308 62.817 63.100 0.043 0.000 0.777 2 P CB 0.027 31.735 31.700 0.014 0.000 0.883 3 Y N 5.602 125.892 120.300 -0.017 0.000 2.465 3 Y HA -0.107 4.429 4.550 -0.025 0.000 0.331 3 Y C -0.454 175.439 175.900 -0.011 0.000 1.102 3 Y CA 0.229 58.320 58.100 -0.016 0.000 1.358 3 Y CB 0.887 39.343 38.460 -0.007 0.000 1.213 3 Y HN 0.180 8.588 8.280 0.213 0.000 0.525 4 K N 8.765 128.846 120.400 -0.533 0.000 2.285 4 K HA 0.068 4.290 4.320 -0.163 0.000 0.286 4 K C -1.288 175.046 176.600 -0.443 0.000 1.072 4 K CA -0.720 55.347 56.287 -0.366 0.000 0.913 4 K CB 0.271 32.595 32.500 -0.293 0.000 1.067 4 K HN 0.401 8.238 8.250 -0.688 0.000 0.479 5 A N 5.623 128.392 122.820 -0.086 0.000 2.257 5 A HA 0.276 4.710 4.320 0.189 0.000 0.289 5 A C -2.269 175.340 177.584 0.041 0.000 1.095 5 A CA -2.333 49.751 52.037 0.078 0.000 0.836 5 A CB -0.418 18.675 19.000 0.155 0.000 1.111 5 A HN 0.356 8.492 8.150 -0.024 0.000 0.497 6 P HA 0.154 4.826 4.420 0.067 -0.212 0.268 6 P C -0.907 176.430 177.300 0.061 0.000 1.541 6 P CA -0.663 62.482 63.100 0.076 0.000 1.093 6 P CB -0.997 30.761 31.700 0.097 0.000 1.551 7 E N 3.958 124.186 120.200 0.048 0.000 2.053 7 E HA -0.171 4.203 4.350 0.040 0.000 0.297 7 E C 0.514 177.135 176.600 0.035 0.000 1.173 7 E CA -0.150 56.273 56.400 0.039 0.000 1.219 7 E CB -2.640 27.079 29.700 0.031 0.000 1.103 7 E HN -0.205 8.182 8.360 0.044 0.000 0.476 8 G N 2.090 110.913 108.800 0.038 0.000 2.168 8 G HA2 -0.376 3.605 3.960 0.035 0.000 0.257 8 G HA3 -0.376 3.599 3.960 0.025 0.000 0.257 8 G C -1.225 173.693 174.900 0.029 0.000 0.997 8 G CA 0.810 45.929 45.100 0.032 0.000 0.708 8 G HN 0.182 8.455 8.290 0.044 0.044 0.520 9 K N -2.232 118.190 120.400 0.037 0.000 2.318 9 K HA 0.388 4.715 4.320 0.012 0.000 0.249 9 K C -1.506 175.126 176.600 0.053 0.000 0.942 9 K CA -1.940 54.364 56.287 0.028 0.000 0.808 9 K CB 1.913 34.426 32.500 0.022 0.000 1.189 9 K HN -0.632 7.598 8.250 0.046 0.048 0.428 10 G N 0.111 108.939 108.800 0.046 0.000 3.194 10 G HA2 0.216 4.253 3.960 0.128 0.000 0.160 10 G HA3 0.216 4.278 3.960 0.170 0.000 0.160 10 G C 0.382 175.347 174.900 0.110 0.000 1.267 10 G CA -0.598 44.572 45.100 0.116 0.000 0.962 10 G HN 0.240 8.531 8.290 0.002 0.000 0.612 11 Y N -1.146 119.178 120.300 0.040 0.000 2.639 11 Y HA -0.077 4.511 4.550 0.063 0.000 0.297 11 Y C 0.775 176.693 175.900 0.030 0.000 1.151 11 Y CA 0.029 58.154 58.100 0.041 0.000 1.335 11 Y CB -1.303 37.171 38.460 0.023 0.000 0.994 11 Y HN 0.130 8.751 8.280 0.568 0.000 0.548 12 A N -0.959 121.477 122.820 -0.641 0.000 2.119 12 A HA -0.283 3.611 4.320 -0.709 0.000 0.216 12 A C 1.487 178.912 177.584 -0.266 0.000 1.152 12 A CA 2.237 53.920 52.037 -0.591 0.000 0.708 12 A CB -0.999 17.677 19.000 -0.541 0.000 0.805 12 A HN 0.042 7.817 8.150 -0.479 0.087 0.460 13 D N -0.783 119.532 120.400 -0.143 0.000 2.091 13 D HA -0.167 4.364 4.640 -0.182 0.000 0.199 13 D C 1.779 178.062 176.300 -0.028 0.000 0.980 13 D CA 3.618 57.571 54.000 -0.078 0.000 0.831 13 D CB 0.598 41.434 40.800 0.060 0.000 0.987 13 D HN -0.520 7.742 8.370 -0.112 0.041 0.460 14 V N -2.794 117.170 119.914 0.084 0.000 2.515 14 V HA -0.265 3.891 4.120 0.059 0.000 0.250 14 V C 2.042 178.255 176.094 0.198 0.000 1.058 14 V CA 3.034 65.442 62.300 0.180 0.000 1.064 14 V CB -0.677 31.355 31.823 0.347 0.000 0.675 14 V HN -0.578 7.668 8.190 0.093 0.000 0.461 15 A N 0.533 123.389 122.820 0.061 0.000 1.873 15 A HA -0.367 3.977 4.320 0.040 0.000 0.218 15 A C 1.983 179.560 177.584 -0.012 0.000 1.193 15 A CA 3.494 55.539 52.037 0.014 0.000 0.629 15 A CB -0.856 18.107 19.000 -0.063 0.000 0.826 15 A HN 0.006 8.165 8.150 0.015 0.000 0.447 16 T N 0.047 114.538 114.554 -0.106 0.000 2.857 16 T HA -0.273 4.016 4.350 -0.101 0.000 0.266 16 T C 1.715 176.309 174.700 -0.178 0.000 1.048 16 T CA 4.896 66.904 62.100 -0.154 0.000 1.139 16 T CB -0.010 68.716 68.868 -0.237 0.000 0.874 16 T HN -0.682 7.473 8.240 -0.143 0.000 0.455 17 H N 2.767 121.683 119.070 -0.256 0.000 2.389 17 H HA -0.251 4.066 4.556 -0.398 0.000 0.299 17 H C 2.337 177.326 175.328 -0.565 0.000 1.081 17 H CA 3.375 59.088 56.048 -0.557 0.000 1.345 17 H CB 0.108 29.193 29.762 -1.127 0.000 1.393 17 H HN 0.310 8.288 8.280 -0.201 0.181 0.520 18 F N -0.338 119.437 119.950 -0.293 0.000 2.146 18 F HA -0.369 4.063 4.527 -0.158 0.000 0.298 18 F C 1.583 177.334 175.800 -0.082 0.000 1.096 18 F CA 4.991 62.896 58.000 -0.158 0.000 1.275 18 F CB -0.134 38.818 39.000 -0.081 0.000 1.008 18 F HN 0.610 8.849 8.300 0.086 0.113 0.480 19 R N -3.865 116.700 120.500 0.108 0.000 2.170 19 R HA -0.280 4.103 4.340 0.070 0.000 0.242 19 R C 1.712 178.025 176.300 0.022 0.000 1.145 19 R CA 3.121 59.251 56.100 0.050 0.000 0.984 19 R CB -0.297 30.008 30.300 0.009 0.000 0.869 19 R HN -0.708 7.625 8.270 0.104 0.000 0.455 20 T N 0.128 114.679 114.554 -0.005 0.000 2.866 20 T HA -0.093 4.263 4.350 0.009 0.000 0.250 20 T C 1.212 175.921 174.700 0.014 0.000 1.033 20 T CA 2.940 65.042 62.100 0.004 0.000 1.145 20 T CB 0.709 69.585 68.868 0.013 0.000 0.866 20 T HN -0.825 7.221 8.240 -0.031 0.175 0.434 21 L N 2.914 124.128 121.223 -0.015 0.000 2.189 21 L HA -0.365 3.966 4.340 0.047 0.038 0.214 21 L C 1.448 178.337 176.870 0.031 0.000 1.097 21 L CA 3.210 58.054 54.840 0.005 0.000 0.764 21 L CB -0.490 41.517 42.059 -0.086 0.000 0.900 21 L HN 0.250 8.323 8.230 -0.078 0.110 0.436 22 I N -1.648 118.955 120.570 0.055 0.000 2.091 22 I HA -0.505 3.720 4.170 0.091 0.000 0.239 22 I C 1.706 177.851 176.117 0.048 0.000 1.061 22 I CA 4.000 65.343 61.300 0.072 0.000 1.317 22 I CB -0.145 37.903 38.000 0.079 0.000 1.031 22 I HN 0.295 8.514 8.210 0.058 0.025 0.401 23 K N -3.829 116.593 120.400 0.037 0.000 2.284 23 K HA 0.017 4.353 4.320 0.028 0.000 0.198 23 K C 1.807 178.422 176.600 0.025 0.000 1.048 23 K CA 2.031 58.335 56.287 0.028 0.000 0.987 23 K CB 0.106 32.620 32.500 0.023 0.000 0.800 23 K HN -0.569 7.702 8.250 0.036 0.000 0.486 24 S N 0.328 116.045 115.700 0.028 0.000 2.573 24 S HA 0.137 4.621 4.470 0.023 0.000 0.244 24 S C -0.202 174.419 174.600 0.034 0.000 0.984 24 S CA 0.973 59.191 58.200 0.029 0.000 1.001 24 S CB -0.230 62.990 63.200 0.033 0.000 0.788 24 S HN 0.463 8.685 8.310 0.030 0.106 0.456 25 G N -0.918 107.901 108.800 0.030 0.000 5.068 25 G HA2 0.082 4.052 3.960 0.017 0.000 0.218 25 G HA3 0.082 4.085 3.960 0.044 -0.017 0.218 25 G C -1.131 173.778 174.900 0.016 0.000 0.891 25 G CA 0.481 45.597 45.100 0.027 0.000 0.776 25 G HN -0.667 7.559 8.290 0.029 0.081 0.284 26 E N -2.293 117.918 120.200 0.019 0.000 3.370 26 E HA -0.517 3.844 4.350 0.017 0.000 0.291 26 E C -0.486 176.129 176.600 0.025 0.000 0.916 26 E CA 1.678 58.088 56.400 0.017 0.000 0.981 26 E CB -1.662 28.042 29.700 0.006 0.000 1.498 26 E HN 0.099 8.471 8.360 0.021 0.000 0.452 27 L N -0.471 120.774 121.223 0.037 0.000 2.672 27 L HA 0.039 4.409 4.340 0.050 0.000 0.238 27 L C -1.083 175.821 176.870 0.057 0.000 1.392 27 L CA -1.327 53.546 54.840 0.056 0.000 1.238 27 L CB -2.028 40.081 42.059 0.084 0.000 1.548 27 L HN -0.612 7.547 8.230 0.035 0.093 0.423 28 A N 1.139 123.984 122.820 0.041 0.000 2.429 28 A HA 0.106 4.448 4.320 0.038 0.000 0.242 28 A C -1.882 175.726 177.584 0.040 0.000 1.088 28 A CA -1.758 50.301 52.037 0.037 0.000 0.784 28 A CB -0.557 18.459 19.000 0.027 0.000 1.038 28 A HN -0.343 7.739 8.150 0.034 0.089 0.501 29 P HA 0.134 4.720 4.420 0.041 -0.141 0.280 29 P C -0.018 177.299 177.300 0.029 0.000 1.244 29 P CA -0.362 62.759 63.100 0.034 0.000 0.784 29 P CB -0.033 31.684 31.700 0.029 0.000 0.913 30 G N 5.225 114.042 108.800 0.029 0.000 2.284 30 G HA2 -0.321 3.734 3.960 0.022 0.000 0.201 30 G HA3 -0.321 3.652 3.960 0.022 0.000 0.201 30 G C -0.861 174.055 174.900 0.027 0.000 0.998 30 G CA -0.225 44.889 45.100 0.025 0.000 0.651 30 G HN 0.930 9.157 8.290 0.033 0.082 0.489 31 D N 1.381 121.802 120.400 0.034 0.000 2.277 31 D HA 0.349 5.007 4.640 0.030 0.000 0.250 31 D C -0.871 175.455 176.300 0.044 0.000 1.032 31 D CA -1.040 52.982 54.000 0.037 0.000 0.947 31 D CB 1.530 42.353 40.800 0.040 0.000 1.159 31 D HN -0.582 7.746 8.370 0.038 0.065 0.460 32 T N -1.764 112.816 114.554 0.043 0.000 2.788 32 T HA -0.042 4.333 4.350 0.042 0.000 0.287 32 T C 0.180 174.921 174.700 0.069 0.000 1.007 32 T CA -0.479 61.649 62.100 0.047 0.000 1.005 32 T CB 1.142 70.033 68.868 0.039 0.000 1.012 32 T HN -0.204 8.059 8.240 0.038 0.000 0.530 33 L N 1.104 122.371 121.223 0.074 0.000 2.485 33 L HA 0.029 4.461 4.340 0.154 0.000 0.275 33 L C -0.695 176.240 176.870 0.109 0.000 1.207 33 L CA -0.766 54.140 54.840 0.111 0.000 0.855 33 L CB -1.028 41.083 42.059 0.088 0.000 1.114 33 L HN -0.068 8.195 8.230 0.056 0.000 0.485 34 P HA 0.145 4.611 4.420 0.078 0.000 0.276 34 P C -0.790 176.576 177.300 0.109 0.000 1.252 34 P CA -1.006 62.159 63.100 0.109 0.000 0.802 34 P CB 0.651 32.415 31.700 0.107 0.000 1.035 35 S N -0.744 115.003 115.700 0.078 0.000 2.562 35 S HA -0.027 4.486 4.470 0.071 0.000 0.281 35 S C 1.889 176.545 174.600 0.094 0.000 1.333 35 S CA -0.448 57.796 58.200 0.073 0.000 1.052 35 S CB 1.073 64.304 63.200 0.051 0.000 0.884 35 S HN -0.065 8.282 8.310 0.061 0.000 0.506 36 V N 1.666 121.639 119.914 0.099 0.000 2.546 36 V HA -0.409 3.807 4.120 0.160 0.000 0.254 36 V C 0.979 177.145 176.094 0.120 0.000 1.076 36 V CA 2.795 65.169 62.300 0.123 0.000 1.087 36 V CB -0.442 31.444 31.823 0.105 0.000 0.674 36 V HN 0.492 8.732 8.190 0.083 0.000 0.470 37 A N -0.728 122.148 122.820 0.094 0.000 1.933 37 A HA -0.305 4.096 4.320 0.136 0.000 0.218 37 A C 1.915 179.539 177.584 0.065 0.000 1.175 37 A CA 3.029 55.125 52.037 0.097 0.000 0.628 37 A CB -1.331 17.712 19.000 0.072 0.000 0.814 37 A HN 0.038 8.200 8.150 0.079 0.036 0.444 38 D N -1.120 119.300 120.400 0.034 0.000 2.097 38 D HA -0.224 4.379 4.640 -0.061 0.000 0.197 38 D C 2.114 178.363 176.300 -0.085 0.000 0.984 38 D CA 3.249 57.228 54.000 -0.036 0.000 0.826 38 D CB 0.115 40.897 40.800 -0.031 0.000 0.973 38 D HN -0.360 7.924 8.370 0.052 0.117 0.460 39 I N -0.843 119.745 120.570 0.030 0.000 2.127 39 I HA -0.500 3.708 4.170 0.064 0.000 0.241 39 I C 1.800 177.957 176.117 0.067 0.000 1.075 39 I CA 3.515 64.887 61.300 0.120 0.000 1.334 39 I CB -0.191 38.017 38.000 0.346 0.000 1.040 39 I HN -0.829 7.435 8.210 0.090 0.000 0.405 40 R N -1.813 118.734 120.500 0.079 0.000 2.299 40 R HA 0.103 4.686 4.340 0.060 -0.207 0.197 40 R C 1.875 178.059 176.300 -0.194 0.000 0.971 40 R CA 2.106 58.229 56.100 0.039 0.000 1.030 40 R CB -0.578 29.829 30.300 0.179 0.000 0.932 40 R HN -0.259 8.077 8.270 0.109 0.000 0.477 41 A N -0.159 122.557 122.820 -0.173 0.000 1.943 41 A HA -0.067 3.979 4.320 -0.456 0.000 0.213 41 A C 1.475 178.855 177.584 -0.340 0.000 1.181 41 A CA 2.228 54.103 52.037 -0.270 0.000 0.653 41 A CB -0.218 18.719 19.000 -0.105 0.000 0.833 41 A HN -0.228 7.698 8.150 -0.092 0.168 0.451 42 Q N -0.265 119.284 119.800 -0.419 0.000 2.084 42 Q HA -0.095 3.973 4.340 -0.453 0.000 0.194 42 Q C 1.525 177.178 176.000 -0.578 0.000 0.969 42 Q CA 1.843 57.278 55.803 -0.613 0.000 0.829 42 Q CB 0.996 29.123 28.738 -1.018 0.000 0.904 42 Q HN -0.113 7.921 8.270 -0.394 0.000 0.464 43 F N -0.597 119.211 119.950 -0.237 0.000 2.499 43 F HA 0.081 4.432 4.527 -0.294 0.000 0.353 43 F C -0.163 175.571 175.800 -0.110 0.000 1.196 43 F CA -2.674 55.197 58.000 -0.214 0.000 1.244 43 F CB -1.651 37.242 39.000 -0.179 0.000 1.577 43 F HN -0.071 7.730 8.300 -0.691 0.085 0.614 44 G N 4.534 113.321 108.800 -0.021 0.000 2.317 44 G HA2 -0.255 3.873 3.960 -0.256 0.000 0.286 44 G HA3 -0.255 3.758 3.960 -0.091 -0.107 0.286 44 G C -1.285 173.632 174.900 0.028 0.000 0.839 44 G CA 1.135 46.181 45.100 -0.090 0.000 1.389 44 G HN 0.030 8.255 8.290 -0.058 0.030 0.344 45 V N -2.347 117.600 119.914 0.055 0.000 3.156 45 V HA 0.415 4.608 4.120 0.123 0.000 0.310 45 V C -1.879 174.321 176.094 0.177 0.000 1.234 45 V CA -3.885 58.494 62.300 0.131 0.000 1.065 45 V CB 3.246 35.173 31.823 0.173 0.000 1.088 45 V HN -0.905 7.286 8.190 0.001 0.000 0.451 46 A N -0.965 121.960 122.820 0.174 0.000 2.257 46 A HA 0.515 4.974 4.320 0.232 0.000 0.290 46 A C 0.721 178.404 177.584 0.164 0.000 1.201 46 A CA -0.990 51.154 52.037 0.179 0.000 0.863 46 A CB 1.634 20.711 19.000 0.128 0.000 1.256 46 A HN -0.347 7.896 8.150 0.155 0.000 0.506 47 A N -1.806 121.090 122.820 0.127 0.000 2.016 47 A HA -0.158 4.240 4.320 0.130 0.000 0.217 47 A C 1.833 179.471 177.584 0.089 0.000 1.162 47 A CA 2.645 54.746 52.037 0.107 0.000 0.662 47 A CB -0.522 18.521 19.000 0.072 0.000 0.812 47 A HN 0.473 8.687 8.150 0.107 0.000 0.450 48 K N -1.899 118.548 120.400 0.077 0.000 2.323 48 K HA -0.050 4.300 4.320 0.050 0.000 0.197 48 K C 1.707 178.350 176.600 0.073 0.000 1.043 48 K CA 1.967 58.289 56.287 0.058 0.000 0.997 48 K CB -0.073 32.449 32.500 0.038 0.000 0.807 48 K HN -0.209 8.069 8.250 0.078 0.020 0.497 49 T N 1.112 115.730 114.554 0.106 0.000 2.788 49 T HA -0.265 4.165 4.350 0.135 0.000 0.268 49 T C 1.859 176.655 174.700 0.160 0.000 1.044 49 T CA 3.676 65.861 62.100 0.142 0.000 1.139 49 T CB -0.629 68.336 68.868 0.163 0.000 0.867 49 T HN -0.426 7.737 8.240 0.112 0.144 0.454 50 V N 1.056 121.067 119.914 0.161 0.000 2.233 50 V HA -0.469 3.803 4.120 0.253 0.000 0.247 50 V C 1.392 177.535 176.094 0.080 0.000 1.050 50 V CA 4.885 67.293 62.300 0.181 0.000 1.010 50 V CB -0.743 31.201 31.823 0.202 0.000 0.637 50 V HN -0.706 7.566 8.190 0.155 0.011 0.444 51 S N -2.241 113.490 115.700 0.052 0.000 2.507 51 S HA -0.282 4.169 4.470 -0.032 0.000 0.235 51 S C 2.040 176.631 174.600 -0.016 0.000 0.988 51 S CA 2.344 60.544 58.200 -0.000 0.000 0.944 51 S CB -0.357 62.847 63.200 0.007 0.000 0.762 51 S HN -0.041 8.312 8.310 0.072 0.000 0.526 52 R N 1.200 121.708 120.500 0.014 0.000 2.075 52 R HA -0.162 4.129 4.340 -0.082 0.000 0.226 52 R C 2.194 178.505 176.300 0.018 0.000 1.114 52 R CA 1.978 58.059 56.100 -0.031 0.000 0.972 52 R CB -0.333 29.949 30.300 -0.030 0.000 0.869 52 R HN -0.618 7.488 8.270 0.053 0.195 0.437 53 A N -0.527 122.375 122.820 0.137 0.000 1.968 53 A HA -0.073 4.489 4.320 0.402 0.000 0.217 53 A C 2.295 179.868 177.584 -0.017 0.000 1.169 53 A CA 2.416 54.559 52.037 0.177 0.000 0.638 53 A CB -0.720 18.366 19.000 0.144 0.000 0.812 53 A HN -0.494 7.737 8.150 0.136 0.000 0.446 54 L N -2.577 118.572 121.223 -0.122 0.000 2.129 54 L HA -0.444 3.710 4.340 -0.310 0.000 0.212 54 L C 1.569 178.376 176.870 -0.105 0.000 1.087 54 L CA 2.597 57.321 54.840 -0.194 0.000 0.757 54 L CB -0.727 41.223 42.059 -0.183 0.000 0.896 54 L HN -0.351 7.803 8.230 -0.098 0.017 0.434 55 A N -3.811 118.972 122.820 -0.062 0.000 2.067 55 A HA -0.244 4.047 4.320 -0.049 0.000 0.219 55 A C 1.241 178.812 177.584 -0.023 0.000 1.158 55 A CA 2.407 54.416 52.037 -0.046 0.000 0.661 55 A CB -0.359 18.608 19.000 -0.055 0.000 0.801 55 A HN -0.595 7.494 8.150 -0.054 0.028 0.452 56 V N -2.425 117.491 119.914 0.003 0.000 3.052 56 V HA -0.113 4.021 4.120 0.023 0.000 0.254 56 V C 1.283 177.371 176.094 -0.009 0.000 1.100 56 V CA 2.099 64.414 62.300 0.025 0.000 1.112 56 V CB -0.046 31.832 31.823 0.092 0.000 0.738 56 V HN -0.073 7.963 8.190 0.012 0.161 0.469 57 L N -0.246 120.948 121.223 -0.049 0.000 2.362 57 L HA -0.304 4.131 4.340 -0.045 -0.122 0.219 57 L C 1.533 178.375 176.870 -0.047 0.000 1.134 57 L CA 2.777 57.574 54.840 -0.071 0.000 0.807 57 L CB -1.079 40.876 42.059 -0.172 0.000 0.927 57 L HN -0.171 7.858 8.230 -0.065 0.163 0.447 58 K N -1.078 119.298 120.400 -0.040 0.000 2.001 58 K HA -0.327 3.975 4.320 -0.030 0.000 0.214 58 K C 2.501 179.092 176.600 -0.014 0.000 1.050 58 K CA 3.372 59.642 56.287 -0.027 0.000 0.934 58 K CB -0.484 32.002 32.500 -0.023 0.000 0.718 58 K HN -0.580 7.600 8.250 -0.043 0.045 0.443 59 S N -2.620 113.074 115.700 -0.010 0.000 2.427 59 S HA 0.037 4.505 4.470 -0.003 0.000 0.224 59 S C 0.819 175.418 174.600 -0.002 0.000 1.047 59 S CA 2.652 60.850 58.200 -0.004 0.000 0.953 59 S CB 0.554 63.753 63.200 -0.001 0.000 0.824 59 S HN -0.485 7.819 8.310 -0.010 0.000 0.502 60 E N 0.725 120.924 120.200 -0.002 0.000 2.065 60 E HA -0.000 4.350 4.350 0.000 0.000 0.191 60 E C 1.660 178.260 176.600 0.001 0.000 0.960 60 E CA 1.295 57.695 56.400 -0.001 0.000 0.824 60 E CB 0.557 30.257 29.700 0.000 0.000 0.793 60 E HN -0.362 7.996 8.360 -0.004 0.000 0.459 61 G N -3.361 105.437 108.800 -0.003 0.000 2.650 61 G HA2 -0.126 3.848 3.960 0.023 0.000 0.214 61 G HA3 -0.126 3.831 3.960 -0.006 0.000 0.214 61 G C -0.420 174.494 174.900 0.023 0.000 1.136 61 G CA -0.040 45.065 45.100 0.010 0.000 0.789 61 G HN -0.568 7.642 8.290 -0.012 0.074 0.536 62 L N -3.262 117.966 121.223 0.009 0.000 3.133 62 L HA -0.373 3.972 4.340 0.009 0.000 0.697 62 L C -1.328 175.552 176.870 0.017 0.000 1.093 62 L CA 0.408 55.258 54.840 0.016 0.000 1.305 62 L CB -2.395 39.681 42.059 0.029 0.000 1.841 62 L HN -0.339 7.830 8.230 -0.001 0.061 0.896 63 V N -0.475 119.435 119.914 -0.005 0.000 3.159 63 V HA 0.290 4.417 4.120 0.012 0.000 0.308 63 V C -2.227 173.861 176.094 -0.009 0.000 1.190 63 V CA -2.459 59.835 62.300 -0.010 0.000 1.037 63 V CB 4.096 35.886 31.823 -0.056 0.000 1.060 63 V HN -0.106 8.077 8.190 -0.012 0.000 0.437 64 S N 4.962 120.659 115.700 -0.004 0.000 2.721 64 S HA 0.367 4.832 4.470 -0.008 0.000 0.264 64 S C -1.341 173.257 174.600 -0.003 0.000 1.161 64 S CA -0.780 57.419 58.200 -0.003 0.000 1.113 64 S CB 1.273 64.475 63.200 0.004 0.000 1.079 64 S HN 0.356 8.667 8.310 0.002 0.000 0.479 65 S N 6.798 122.492 115.700 -0.010 0.000 3.024 65 S HA -0.121 4.346 4.470 -0.006 0.000 0.316 65 S C -0.705 173.893 174.600 -0.003 0.000 1.197 65 S CA 0.490 58.686 58.200 -0.008 0.000 1.097 65 S CB -0.443 62.749 63.200 -0.014 0.000 1.471 65 S HN 0.263 8.564 8.310 -0.014 0.000 0.543 66 R N 5.103 125.604 120.500 0.002 0.000 2.449 66 R HA -0.047 4.295 4.340 0.002 0.000 0.296 66 R C 1.284 177.586 176.300 0.003 0.000 1.047 66 R CA -0.200 55.902 56.100 0.003 0.000 1.018 66 R CB -0.045 30.259 30.300 0.006 0.000 0.962 66 R HN -0.434 7.823 8.270 0.004 0.016 0.428 67 G N 2.719 111.520 108.800 0.001 0.000 2.744 67 G HA2 -0.157 3.803 3.960 0.001 0.000 0.211 67 G HA3 -0.157 3.803 3.960 0.000 0.000 0.211 67 G C -0.642 174.260 174.900 0.003 0.000 1.143 67 G CA 1.334 46.434 45.100 0.001 0.000 0.788 67 G HN 0.697 8.988 8.290 0.001 0.000 0.534 68 A N -0.433 122.389 122.820 0.004 0.000 1.970 68 A HA 0.105 4.428 4.320 0.004 0.000 0.204 68 A C 0.776 178.364 177.584 0.006 0.000 1.325 68 A CA 0.393 52.432 52.037 0.004 0.000 0.767 68 A CB 0.187 19.190 19.000 0.004 0.000 0.949 68 A HN -0.077 8.019 8.150 0.004 0.056 0.481 69 L N -3.024 118.203 121.223 0.007 0.000 2.446 69 L HA 0.049 4.394 4.340 0.009 0.000 0.219 69 L C 0.351 177.227 176.870 0.011 0.000 1.116 69 L CA -0.126 54.720 54.840 0.009 0.000 0.844 69 L CB 0.405 42.470 42.059 0.010 0.000 0.970 69 L HN -0.247 7.987 8.230 0.006 0.000 0.457 70 G N -2.342 106.463 108.800 0.009 0.000 2.603 70 G HA2 -0.144 3.824 3.960 0.008 0.000 0.686 70 G HA3 -0.144 3.823 3.960 0.013 0.000 0.686 70 G C -1.691 173.215 174.900 0.010 0.000 1.286 70 G CA -0.883 44.223 45.100 0.010 0.000 0.871 70 G HN -0.630 7.530 8.290 0.007 0.135 0.568 71 T N 3.114 117.674 114.554 0.010 0.000 2.775 71 T HA -0.036 4.315 4.350 0.003 0.000 0.281 71 T C -0.296 174.415 174.700 0.018 0.000 0.908 71 T CA 1.491 63.596 62.100 0.008 0.000 1.123 71 T CB -1.033 67.837 68.868 0.003 0.000 0.879 71 T HN -0.024 8.223 8.240 0.011 0.000 0.547 72 V N 2.902 122.827 119.914 0.019 0.000 3.113 72 V HA 0.456 4.687 4.120 0.040 -0.087 0.316 72 V C -2.652 173.463 176.094 0.035 0.000 1.125 72 V CA -2.499 59.819 62.300 0.031 0.000 1.026 72 V CB 2.720 34.559 31.823 0.027 0.000 1.080 72 V HN 0.402 8.599 8.190 0.012 0.000 0.444 73 V N 1.236 121.181 119.914 0.052 0.000 2.368 73 V HA 0.051 4.205 4.120 0.058 0.000 0.266 73 V C -1.301 174.820 176.094 0.045 0.000 1.045 73 V CA -0.037 62.300 62.300 0.062 0.000 0.899 73 V CB -0.174 31.705 31.823 0.093 0.000 1.006 73 V HN 0.912 9.019 8.190 0.054 0.116 0.470 74 E N 6.762 126.984 120.200 0.035 0.000 2.288 74 E HA 0.204 4.571 4.350 0.028 0.000 0.268 74 E C -1.369 175.247 176.600 0.027 0.000 0.885 74 E CA -2.590 53.826 56.400 0.027 0.000 0.767 74 E CB 3.810 33.521 29.700 0.019 0.000 1.220 74 E HN 0.286 8.666 8.360 0.032 0.000 0.427 75 K N 3.768 124.182 120.400 0.024 0.000 2.081 75 K HA -0.104 4.232 4.320 0.026 0.000 0.230 75 K C -0.834 175.776 176.600 0.016 0.000 1.199 75 K CA -0.004 56.296 56.287 0.022 0.000 1.130 75 K CB -0.929 31.583 32.500 0.020 0.000 1.386 75 K HN 0.347 8.611 8.250 0.023 0.000 0.280 76 N N 5.398 124.107 118.700 0.015 0.000 2.454 76 N HA 0.058 4.803 4.740 0.009 0.000 0.260 76 N C -2.022 173.493 175.510 0.009 0.000 1.218 76 N CA -1.633 51.422 53.050 0.009 0.000 0.904 76 N CB 0.722 39.213 38.487 0.006 0.000 1.065 76 N HN -0.289 8.063 8.380 0.017 0.038 0.462 77 P HA -0.131 4.293 4.420 0.007 0.000 0.260 77 P C -0.885 176.418 177.300 0.005 0.000 1.207 77 P CA 0.103 63.207 63.100 0.006 0.000 0.780 77 P CB 0.151 31.854 31.700 0.005 0.000 0.789 78 I N 4.756 125.330 120.570 0.005 0.000 2.668 78 I HA -0.278 3.895 4.170 0.004 0.000 0.285 78 I C 0.641 176.760 176.117 0.003 0.000 1.168 78 I CA -0.037 61.265 61.300 0.004 0.000 1.424 78 I CB 1.014 39.016 38.000 0.004 0.000 1.377 78 I HN -0.054 8.159 8.210 0.006 0.000 0.560 79 V N 8.743 128.659 119.914 0.003 0.000 2.519 79 V HA -0.228 3.894 4.120 0.003 0.000 0.258 79 V C -0.808 175.287 176.094 0.003 0.000 0.989 79 V CA 1.047 63.349 62.300 0.003 0.000 1.170 79 V CB -1.517 30.308 31.823 0.003 0.000 1.066 79 V HN 0.312 8.503 8.190 0.002 0.000 0.469 80 I N 9.353 129.924 120.570 0.003 0.000 2.321 80 I HA 0.088 4.259 4.170 0.002 0.000 0.291 80 I C 0.537 176.655 176.117 0.002 0.000 0.998 80 I CA -0.568 60.733 61.300 0.002 0.000 1.227 80 I CB 1.081 39.082 38.000 0.002 0.000 1.368 80 I HN -0.230 7.982 8.210 0.003 0.000 0.466 81 T N 7.502 122.057 114.554 0.002 0.000 2.851 81 T HA -0.065 4.287 4.350 0.003 0.000 0.262 81 T C 1.166 175.867 174.700 0.001 0.000 1.043 81 T CA 2.287 64.389 62.100 0.003 0.000 1.140 81 T CB 0.403 69.273 68.868 0.004 0.000 0.872 81 T HN 0.383 8.624 8.240 0.002 0.000 0.446 82 G N 2.090 110.890 108.800 0.001 0.000 3.541 82 G HA2 0.112 4.072 3.960 -0.000 0.000 0.253 82 G HA3 0.112 4.072 3.960 0.000 0.000 0.253 82 G C -1.727 173.173 174.900 0.000 0.000 1.017 82 G CA -0.787 44.313 45.100 0.000 0.000 1.832 82 G HN -0.035 8.256 8.290 0.001 0.000 0.649 83 A N 1.563 124.383 122.820 0.000 0.000 2.378 83 A HA 0.176 4.497 4.320 0.000 0.000 0.293 83 A C -0.670 176.914 177.584 -0.000 0.000 1.250 83 A CA -0.811 51.226 52.037 0.000 0.000 0.915 83 A CB 1.379 20.380 19.000 0.001 0.000 1.402 83 A HN -0.370 7.699 8.150 0.000 0.081 0.502 84 D N -3.529 116.871 120.400 -0.000 0.000 2.347 84 D HA -0.151 4.489 4.640 -0.001 0.000 0.215 84 D C 1.009 177.309 176.300 -0.001 0.000 0.976 84 D CA 1.409 55.409 54.000 -0.001 0.000 0.884 84 D CB -0.253 40.547 40.800 -0.000 0.000 0.915 84 D HN 0.219 8.590 8.370 0.000 0.000 0.526 85 R N 0.061 120.561 120.500 -0.001 0.000 2.057 85 R HA -0.093 4.246 4.340 -0.002 0.000 0.229 85 R C 1.026 177.325 176.300 -0.003 0.000 1.136 85 R CA 1.130 57.229 56.100 -0.002 0.000 0.952 85 R CB 0.127 30.426 30.300 -0.001 0.000 0.848 85 R HN -0.162 8.069 8.270 -0.000 0.039 0.430 86 L N -3.794 117.428 121.223 -0.003 0.000 3.783 86 L HA -0.426 3.913 4.340 -0.003 0.000 0.053 86 L C -1.424 175.443 176.870 -0.006 0.000 4.185 86 L CA 2.294 57.132 54.840 -0.004 0.000 0.841 86 L CB -0.965 41.091 42.059 -0.005 0.000 3.418 86 L HN 0.102 8.331 8.230 -0.001 0.000 0.835 87 K N -1.498 118.897 120.400 -0.008 0.000 2.589 87 K HA 0.223 4.695 4.320 -0.009 -0.158 0.253 87 K C -0.811 175.782 176.600 -0.012 0.000 0.974 87 K CA -0.270 56.010 56.287 -0.011 0.000 0.835 87 K CB 1.582 34.072 32.500 -0.017 0.000 1.272 87 K HN -0.311 7.934 8.250 -0.008 0.000 0.444 88 R N 6.574 127.068 120.500 -0.011 0.000 2.696 88 R HA 0.242 4.576 4.340 -0.010 0.000 0.355 88 R C 0.384 176.677 176.300 -0.012 0.000 1.138 88 R CA -0.227 55.867 56.100 -0.010 0.000 1.059 88 R CB -0.034 30.262 30.300 -0.007 0.000 1.380 88 R HN 0.180 8.444 8.270 -0.010 0.000 0.578 89 M N -2.691 116.898 119.600 -0.017 0.000 2.804 89 M HA -0.558 3.905 4.480 -0.028 0.000 0.147 89 M C 0.562 176.850 176.300 -0.019 0.000 0.698 89 M CA 3.675 58.962 55.300 -0.021 0.000 0.560 89 M CB -2.150 30.439 32.600 -0.018 0.000 2.062 89 M HN 0.213 8.411 8.290 -0.019 0.080 0.258 90 E N 1.340 121.533 120.200 -0.012 0.000 2.001 90 E HA -0.143 4.202 4.350 -0.008 0.000 0.195 90 E C -0.046 176.551 176.600 -0.006 0.000 1.002 90 E CA 2.093 58.488 56.400 -0.008 0.000 0.819 90 E CB 0.671 30.368 29.700 -0.005 0.000 0.769 90 E HN -0.099 8.169 8.360 -0.011 0.086 0.454 91 K N -0.346 120.051 120.400 -0.005 0.000 2.310 91 K HA -0.053 4.267 4.320 0.001 0.000 0.290 91 K C -1.299 175.298 176.600 -0.005 0.000 1.077 91 K CA -0.335 55.951 56.287 -0.002 0.000 0.922 91 K CB -0.239 32.261 32.500 -0.001 0.000 1.057 91 K HN -0.165 8.081 8.250 -0.006 0.000 0.479 92 N N 4.159 122.857 118.700 -0.002 0.000 2.361 92 N HA 0.136 4.870 4.740 -0.010 0.000 0.302 92 N C 0.495 176.010 175.510 0.008 0.000 1.074 92 N CA -0.955 52.092 53.050 -0.004 0.000 0.850 92 N CB 2.608 41.087 38.487 -0.013 0.000 1.228 92 N HN -0.145 8.237 8.380 0.002 0.000 0.491 93 G N 2.243 111.048 108.800 0.008 0.000 2.525 93 G HA2 0.092 4.060 3.960 0.013 0.000 0.276 93 G HA3 0.092 4.059 3.960 0.012 0.000 0.276 93 G C 0.013 174.929 174.900 0.027 0.000 1.388 93 G CA -1.082 44.027 45.100 0.014 0.000 1.050 93 G HN 0.198 8.489 8.290 0.002 0.000 0.520 94 M N -0.944 118.672 119.600 0.027 0.000 3.759 94 M HA 0.033 4.538 4.480 0.042 0.000 0.190 94 M C -1.450 174.878 176.300 0.046 0.000 1.478 94 M CA -0.350 54.971 55.300 0.035 0.000 1.691 94 M CB -3.155 29.459 32.600 0.024 0.000 1.113 94 M HN 0.298 8.600 8.290 0.020 0.000 0.542 95 R N -0.532 120.006 120.500 0.063 0.000 2.764 95 R HA 0.199 4.591 4.340 0.086 0.000 0.270 95 R C -2.277 174.108 176.300 0.143 0.000 1.014 95 R CA -1.019 55.130 56.100 0.082 0.000 0.904 95 R CB 2.031 32.358 30.300 0.045 0.000 1.236 95 R HN -0.167 8.051 8.270 0.061 0.089 0.466 96 Y N -0.252 120.048 120.300 -0.001 0.000 2.376 96 Y HA 0.240 4.790 4.550 -0.001 0.000 0.340 96 Y C -0.798 175.102 175.900 -0.001 0.000 0.965 96 Y CA -0.803 57.297 58.100 -0.001 0.000 1.078 96 Y CB 2.521 40.980 38.460 -0.001 0.000 1.193 96 Y HN 0.216 8.610 8.280 0.190 0.000 0.452 97 A N 8.077 130.657 122.820 -0.399 0.000 2.410 97 A HA 0.285 4.537 4.320 -0.113 0.000 0.292 97 A C -1.489 175.985 177.584 -0.183 0.000 1.232 97 A CA -1.770 50.121 52.037 -0.243 0.000 0.893 97 A CB -0.649 18.201 19.000 -0.251 0.000 1.131 97 A HN 0.214 7.921 8.150 -0.739 0.000 0.530 98 P HA 0.040 4.526 4.420 0.110 0.000 0.249 98 P C -0.328 176.978 177.300 0.011 0.000 1.229 98 P CA 1.351 64.478 63.100 0.046 0.000 0.788 98 P CB 0.383 32.123 31.700 0.066 0.000 1.072 99 G N -1.031 107.754 108.800 -0.024 0.000 3.863 99 G HA2 0.061 4.016 3.960 -0.007 0.000 0.290 99 G HA3 0.061 4.010 3.960 -0.018 0.000 0.290 99 G C -1.035 173.842 174.900 -0.038 0.000 1.018 99 G CA -0.022 45.066 45.100 -0.021 0.000 0.824 99 G HN 0.171 8.357 8.290 -0.047 0.076 0.507 100 E N 0.000 120.161 120.200 -0.065 0.000 2.725 100 E HA 0.000 4.316 4.350 -0.056 0.000 0.291 100 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 100 E CB 0.000 29.622 29.700 -0.131 0.000 0.812 100 E HN 0.000 8.250 8.360 -0.081 0.062 0.440