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 2l3n_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSILRSSVN HREVDEAIDN ILRYTNSTEQ QFLEAMESTG GRVRIAIAKL DATA SEQUENCE LSKQTSGGSG GSKLGGSGGS RKDLSVKGML YDSDSQQILN RLRERVSGST DATA SEQUENCE AQSA 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 S HA 0.000 4.471 4.470 0.002 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 V N 0.118 120.033 119.914 0.002 0.000 3.040 2 V HA 0.386 4.507 4.120 0.002 0.000 0.312 2 V C -1.264 174.831 176.094 0.003 0.000 1.115 2 V CA -0.799 61.502 62.300 0.002 0.000 0.998 2 V CB 1.206 33.031 31.823 0.003 0.000 1.042 2 V HN 0.116 8.307 8.190 0.002 0.000 0.433 3 S N 3.067 118.769 115.700 0.003 0.000 2.572 3 S HA 0.194 4.666 4.470 0.003 0.000 0.279 3 S C -0.075 174.527 174.600 0.004 0.000 1.341 3 S CA -0.258 57.944 58.200 0.003 0.000 1.043 3 S CB 0.457 63.659 63.200 0.004 0.000 0.887 3 S HN -0.191 8.121 8.310 0.003 0.000 0.516 4 I N 1.076 121.649 120.570 0.004 0.000 2.882 4 I HA 0.026 4.199 4.170 0.004 0.000 0.286 4 I C -1.722 174.398 176.117 0.005 0.000 1.139 4 I CA 0.028 61.330 61.300 0.004 0.000 1.379 4 I CB 0.177 38.179 38.000 0.004 0.000 1.410 4 I HN -0.052 8.160 8.210 0.004 0.000 0.594 5 L N 3.065 124.291 121.223 0.005 0.000 2.426 5 L HA 0.088 4.432 4.340 0.006 0.000 0.271 5 L C 0.214 177.088 176.870 0.007 0.000 1.169 5 L CA -0.011 54.833 54.840 0.006 0.000 0.836 5 L CB 0.100 42.163 42.059 0.006 0.000 1.112 5 L HN 0.003 8.236 8.230 0.005 0.000 0.465 6 R N 3.072 123.577 120.500 0.008 0.000 2.713 6 R HA 0.155 4.501 4.340 0.009 0.000 0.282 6 R C -0.761 175.546 176.300 0.012 0.000 1.472 6 R CA -0.192 55.913 56.100 0.009 0.000 1.060 6 R CB 0.424 30.729 30.300 0.009 0.000 1.237 6 R HN 0.183 8.458 8.270 0.008 0.000 0.484 7 S N 4.604 120.312 115.700 0.013 0.000 2.576 7 S HA 0.104 4.585 4.470 0.017 0.000 0.276 7 S C -0.013 174.599 174.600 0.020 0.000 1.339 7 S CA 0.032 58.243 58.200 0.017 0.000 1.039 7 S CB 0.755 63.966 63.200 0.018 0.000 0.902 7 S HN 0.205 8.522 8.310 0.012 0.000 0.516 8 S N 1.195 116.909 115.700 0.024 0.000 2.645 8 S HA 0.060 4.542 4.470 0.019 0.000 0.266 8 S C -1.055 173.566 174.600 0.036 0.000 1.258 8 S CA -0.101 58.113 58.200 0.024 0.000 0.990 8 S CB 0.874 64.086 63.200 0.019 0.000 0.967 8 S HN 0.093 8.418 8.310 0.026 0.000 0.556 9 V N 0.456 120.389 119.914 0.031 0.000 3.111 9 V HA 0.067 4.226 4.120 0.066 0.000 0.343 9 V C 0.500 176.616 176.094 0.037 0.000 1.417 9 V CA -0.591 61.736 62.300 0.044 0.000 1.142 9 V CB 0.169 32.012 31.823 0.034 0.000 1.114 9 V HN 0.250 8.452 8.190 0.020 0.000 0.520 10 N N 0.553 119.254 118.700 0.001 0.000 2.364 10 N HA -0.238 4.654 4.740 -0.033 -0.172 0.183 10 N C 0.676 176.116 175.510 -0.117 0.000 1.022 10 N CA 2.163 55.177 53.050 -0.061 0.000 0.883 10 N CB -0.271 38.158 38.487 -0.096 0.000 0.965 10 N HN 0.010 8.393 8.380 0.005 0.000 0.438 11 H N -0.389 118.687 119.070 0.010 0.000 2.456 11 H HA -0.181 4.381 4.556 0.011 0.000 0.296 11 H C 2.166 177.503 175.328 0.014 0.000 1.079 11 H CA 3.507 59.561 56.048 0.010 0.000 1.322 11 H CB 0.005 29.770 29.762 0.005 0.000 1.388 11 H HN -0.093 8.192 8.280 0.055 0.028 0.538 12 R N -0.495 120.066 120.500 0.102 0.000 2.090 12 R HA -0.191 4.193 4.340 0.073 0.000 0.228 12 R C 1.794 178.119 176.300 0.041 0.000 1.110 12 R CA 2.295 58.434 56.100 0.065 0.000 0.973 12 R CB -0.773 29.557 30.300 0.050 0.000 0.869 12 R HN -0.011 8.303 8.270 0.098 0.015 0.440 13 E N 0.026 120.238 120.200 0.020 0.000 2.106 13 E HA -0.278 4.081 4.350 0.014 0.000 0.192 13 E C 2.483 179.089 176.600 0.011 0.000 0.984 13 E CA 3.111 59.516 56.400 0.009 0.000 0.806 13 E CB -0.150 29.547 29.700 -0.005 0.000 0.750 13 E HN -0.586 7.691 8.360 0.014 0.092 0.458 14 V N 0.005 119.919 119.914 0.000 0.000 2.358 14 V HA -0.470 3.662 4.120 0.019 0.000 0.246 14 V C 1.546 177.676 176.094 0.061 0.000 1.047 14 V CA 4.695 67.005 62.300 0.017 0.000 1.035 14 V CB -0.266 31.544 31.823 -0.022 0.000 0.658 14 V HN 0.145 8.321 8.190 -0.025 0.000 0.452 15 D N 0.343 120.786 120.400 0.072 0.000 2.117 15 D HA -0.374 4.322 4.640 0.093 0.000 0.197 15 D C 1.483 177.824 176.300 0.069 0.000 0.987 15 D CA 3.881 57.929 54.000 0.080 0.000 0.829 15 D CB -0.027 40.819 40.800 0.076 0.000 0.961 15 D HN 0.015 8.321 8.370 0.071 0.107 0.460 16 E N -0.356 119.874 120.200 0.051 0.000 2.077 16 E HA -0.356 4.017 4.350 0.040 0.000 0.193 16 E C 1.985 178.608 176.600 0.039 0.000 0.989 16 E CA 3.015 59.439 56.400 0.039 0.000 0.800 16 E CB -0.008 29.708 29.700 0.027 0.000 0.746 16 E HN 0.120 8.395 8.360 0.046 0.113 0.452 17 A N -0.413 122.432 122.820 0.041 0.000 1.898 17 A HA -0.229 4.100 4.320 0.015 0.000 0.216 17 A C 2.319 179.944 177.584 0.068 0.000 1.181 17 A CA 3.014 55.074 52.037 0.038 0.000 0.620 17 A CB -0.730 18.292 19.000 0.036 0.000 0.819 17 A HN -0.123 7.979 8.150 0.040 0.072 0.442 18 I N -1.252 119.393 120.570 0.125 0.000 2.163 18 I HA -0.664 3.698 4.170 0.321 0.000 0.243 18 I C 1.619 177.816 176.117 0.134 0.000 1.085 18 I CA 4.660 66.092 61.300 0.219 0.000 1.347 18 I CB -0.238 37.911 38.000 0.248 0.000 1.044 18 I HN 0.228 8.505 8.210 0.112 0.000 0.408 19 D N -1.224 119.231 120.400 0.092 0.000 2.123 19 D HA -0.391 4.292 4.640 0.072 0.000 0.196 19 D C 2.053 178.374 176.300 0.035 0.000 0.992 19 D CA 4.025 58.062 54.000 0.062 0.000 0.833 19 D CB 0.093 40.924 40.800 0.051 0.000 0.954 19 D HN 0.174 8.491 8.370 0.089 0.106 0.455 20 N N -0.527 118.188 118.700 0.024 0.000 2.244 20 N HA -0.171 4.581 4.740 0.021 0.000 0.183 20 N C 2.270 177.782 175.510 0.004 0.000 1.016 20 N CA 2.657 55.713 53.050 0.010 0.000 0.866 20 N CB 0.031 38.513 38.487 -0.008 0.000 0.980 20 N HN -0.087 8.311 8.380 0.030 0.000 0.430 21 I N 0.566 121.109 120.570 -0.044 0.000 2.252 21 I HA -0.501 3.648 4.170 -0.034 0.000 0.245 21 I C 1.735 177.762 176.117 -0.151 0.000 1.102 21 I CA 4.040 65.253 61.300 -0.146 0.000 1.385 21 I CB -0.055 37.694 38.000 -0.418 0.000 1.064 21 I HN -0.059 8.039 8.210 -0.025 0.096 0.414 22 L N -0.124 121.041 121.223 -0.097 0.000 2.046 22 L HA -0.289 4.002 4.340 -0.082 0.000 0.208 22 L C 2.638 179.496 176.870 -0.020 0.000 1.077 22 L CA 2.895 57.708 54.840 -0.045 0.000 0.747 22 L CB -0.917 41.157 42.059 0.025 0.000 0.896 22 L HN 0.057 8.258 8.230 -0.049 0.000 0.432 23 R N -1.598 118.909 120.500 0.011 0.000 2.073 23 R HA -0.406 3.942 4.340 0.012 0.000 0.234 23 R C 2.040 178.370 176.300 0.049 0.000 1.134 23 R CA 3.316 59.432 56.100 0.027 0.000 0.952 23 R CB -0.044 30.278 30.300 0.037 0.000 0.850 23 R HN -0.154 8.125 8.270 0.015 0.000 0.433 24 Y N -0.876 119.380 120.300 -0.074 0.000 2.200 24 Y HA -0.160 4.358 4.550 -0.054 0.000 0.290 24 Y C 1.657 177.509 175.900 -0.079 0.000 1.137 24 Y CA 2.438 60.493 58.100 -0.074 0.000 1.163 24 Y CB 0.720 39.127 38.460 -0.088 0.000 0.988 24 Y HN -0.010 8.257 8.280 0.158 0.108 0.518 25 T N -4.083 110.356 114.554 -0.192 0.000 3.107 25 T HA -0.136 3.971 4.350 -0.405 0.000 0.249 25 T C -0.066 174.537 174.700 -0.161 0.000 1.096 25 T CA 0.709 62.656 62.100 -0.256 0.000 1.012 25 T CB 1.316 70.068 68.868 -0.193 0.000 0.977 25 T HN -0.085 8.121 8.240 -0.056 0.000 0.527 26 N N 1.168 119.801 118.700 -0.111 0.000 2.714 26 N HA -0.409 4.336 4.740 -0.046 -0.033 0.253 26 N C -1.728 173.756 175.510 -0.044 0.000 1.024 26 N CA 1.359 54.369 53.050 -0.067 0.000 0.726 26 N CB -1.389 37.054 38.487 -0.073 0.000 0.908 26 N HN -0.433 7.834 8.380 -0.096 0.055 0.542 27 S N -4.081 111.600 115.700 -0.031 0.000 2.732 27 S HA 0.665 5.251 4.470 -0.000 -0.115 0.293 27 S C -1.051 173.563 174.600 0.024 0.000 1.159 27 S CA -0.921 57.277 58.200 -0.003 0.000 0.847 27 S CB 3.072 66.269 63.200 -0.004 0.000 1.169 27 S HN -0.001 8.287 8.310 -0.036 0.000 0.501 28 T N -3.743 110.841 114.554 0.049 0.000 2.944 28 T HA 0.380 4.765 4.350 0.059 0.000 0.284 28 T C 1.595 176.368 174.700 0.122 0.000 1.010 28 T CA -2.148 59.992 62.100 0.068 0.000 1.025 28 T CB 3.181 72.080 68.868 0.051 0.000 1.079 28 T HN 0.300 8.856 8.240 0.050 -0.286 0.516 29 E N 2.549 122.824 120.200 0.125 0.000 2.153 29 E HA -0.393 4.124 4.350 0.278 0.000 0.194 29 E C 1.907 178.572 176.600 0.108 0.000 0.988 29 E CA 3.656 60.153 56.400 0.160 0.000 0.811 29 E CB -0.974 28.795 29.700 0.114 0.000 0.746 29 E HN 0.667 9.082 8.360 0.092 0.000 0.466 30 Q N -0.768 119.075 119.800 0.072 0.000 2.050 30 Q HA -0.364 3.992 4.340 0.026 0.000 0.202 30 Q C 2.614 178.650 176.000 0.061 0.000 0.980 30 Q CA 3.552 59.382 55.803 0.046 0.000 0.840 30 Q CB -0.395 28.363 28.738 0.033 0.000 0.898 30 Q HN 0.234 8.527 8.270 0.067 0.017 0.424 31 Q N -0.418 119.434 119.800 0.086 0.000 2.124 31 Q HA -0.282 4.100 4.340 0.069 0.000 0.202 31 Q C 2.607 178.708 176.000 0.170 0.000 0.977 31 Q CA 3.086 58.947 55.803 0.097 0.000 0.850 31 Q CB 0.039 28.825 28.738 0.079 0.000 0.901 31 Q HN -0.310 8.010 8.270 0.083 0.000 0.429 32 F N 1.850 121.808 119.950 0.014 0.000 2.186 32 F HA -0.189 4.350 4.527 0.020 0.000 0.299 32 F C 1.058 176.868 175.800 0.018 0.000 1.090 32 F CA 0.933 58.945 58.000 0.020 0.000 1.307 32 F CB 0.176 39.192 39.000 0.026 0.000 1.019 32 F HN 0.151 8.626 8.300 0.291 0.000 0.489 33 L N -0.134 121.041 121.223 -0.080 0.000 2.017 33 L HA -0.427 3.729 4.340 -0.307 0.000 0.208 33 L C 1.823 178.649 176.870 -0.073 0.000 1.073 33 L CA 3.725 58.469 54.840 -0.160 0.000 0.745 33 L CB -0.925 41.074 42.059 -0.101 0.000 0.894 33 L HN 0.532 8.669 8.230 0.025 0.108 0.432 34 E N -1.218 118.978 120.200 -0.006 0.000 2.110 34 E HA -0.408 3.939 4.350 -0.005 0.000 0.193 34 E C 2.248 178.863 176.600 0.026 0.000 0.988 34 E CA 3.318 59.724 56.400 0.010 0.000 0.804 34 E CB -0.267 29.447 29.700 0.023 0.000 0.745 34 E HN 0.160 8.529 8.360 0.016 0.000 0.458 35 A N -0.013 122.848 122.820 0.068 0.000 1.898 35 A HA -0.226 4.137 4.320 0.072 0.000 0.216 35 A C 2.512 180.140 177.584 0.073 0.000 1.181 35 A CA 3.219 55.315 52.037 0.098 0.000 0.620 35 A CB -0.707 18.403 19.000 0.183 0.000 0.819 35 A HN 0.176 8.384 8.150 0.096 0.000 0.442 36 M N -0.625 118.987 119.600 0.019 0.000 2.132 36 M HA -0.184 4.306 4.480 0.016 0.000 0.263 36 M C 2.588 178.868 176.300 -0.033 0.000 1.065 36 M CA 2.314 57.590 55.300 -0.041 0.000 1.122 36 M CB -0.823 31.650 32.600 -0.213 0.000 1.365 36 M HN 0.308 8.591 8.290 -0.013 0.000 0.411 37 E N 0.181 120.358 120.200 -0.038 0.000 2.110 37 E HA -0.244 4.088 4.350 -0.031 0.000 0.193 37 E C 3.074 179.670 176.600 -0.007 0.000 0.988 37 E CA 2.836 59.221 56.400 -0.026 0.000 0.804 37 E CB -0.371 29.313 29.700 -0.026 0.000 0.745 37 E HN 0.154 8.484 8.360 -0.051 0.000 0.458 38 S N -2.147 113.557 115.700 0.005 0.000 2.428 38 S HA -0.114 4.361 4.470 0.008 0.000 0.230 38 S C 1.427 176.037 174.600 0.017 0.000 1.014 38 S CA 2.646 60.854 58.200 0.013 0.000 0.957 38 S CB 0.161 63.373 63.200 0.020 0.000 0.784 38 S HN -0.069 8.245 8.310 0.008 0.000 0.499 39 T N -3.158 111.410 114.554 0.022 0.000 3.105 39 T HA 0.190 4.555 4.350 0.025 0.000 0.253 39 T C 1.142 175.855 174.700 0.020 0.000 1.047 39 T CA -0.256 61.861 62.100 0.028 0.000 0.944 39 T CB 1.316 70.212 68.868 0.046 0.000 1.016 39 T HN -0.520 7.607 8.240 0.023 0.126 0.544 40 G N 2.367 111.173 108.800 0.009 0.000 2.147 40 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.244 40 G HA3 -0.340 3.623 3.960 0.006 0.000 0.244 40 G C 0.059 174.959 174.900 0.001 0.000 1.005 40 G CA 0.401 45.503 45.100 0.003 0.000 0.713 40 G HN -0.409 7.829 8.290 0.005 0.055 0.515 41 G N -2.144 106.654 108.800 -0.003 0.000 2.159 41 G HA2 -0.433 3.507 3.960 -0.033 0.000 0.256 41 G HA3 -0.433 3.517 3.960 -0.016 0.000 0.256 41 G C 0.020 174.931 174.900 0.019 0.000 0.977 41 G CA -0.299 44.795 45.100 -0.010 0.000 0.652 41 G HN 0.223 8.389 8.290 -0.003 0.122 0.531 42 R N 1.040 121.561 120.500 0.036 0.000 2.309 42 R HA 0.054 4.423 4.340 0.049 0.000 0.331 42 R C 0.294 176.650 176.300 0.094 0.000 1.116 42 R CA -1.298 54.834 56.100 0.054 0.000 0.970 42 R CB -0.757 29.570 30.300 0.045 0.000 1.024 42 R HN -0.706 7.533 8.270 0.032 0.050 0.472 43 V N 7.912 127.897 119.914 0.119 0.000 2.324 43 V HA -0.547 3.761 4.120 0.313 0.000 0.250 43 V C 1.889 178.077 176.094 0.156 0.000 1.060 43 V CA 4.601 67.022 62.300 0.202 0.000 1.042 43 V CB -0.092 31.852 31.823 0.202 0.000 0.650 43 V HN 0.187 8.433 8.190 0.093 0.000 0.450 44 R N -1.057 119.502 120.500 0.098 0.000 2.081 44 R HA -0.248 4.137 4.340 0.075 0.000 0.235 44 R C 2.183 178.530 176.300 0.078 0.000 1.131 44 R CA 2.979 59.125 56.100 0.076 0.000 0.960 44 R CB -0.933 29.399 30.300 0.053 0.000 0.856 44 R HN 0.401 8.722 8.270 0.084 0.000 0.436 45 I N 0.071 120.687 120.570 0.076 0.000 2.353 45 I HA -0.309 3.894 4.170 0.056 0.000 0.248 45 I C 1.673 177.840 176.117 0.085 0.000 1.119 45 I CA 2.845 64.185 61.300 0.067 0.000 1.417 45 I CB -0.435 37.597 38.000 0.053 0.000 1.078 45 I HN -0.556 7.701 8.210 0.077 0.000 0.421 46 A N 1.250 124.145 122.820 0.125 0.000 1.858 46 A HA -0.260 4.143 4.320 0.139 0.000 0.216 46 A C 2.003 179.680 177.584 0.154 0.000 1.190 46 A CA 3.258 55.401 52.037 0.178 0.000 0.617 46 A CB -0.398 18.782 19.000 0.300 0.000 0.827 46 A HN 0.242 8.472 8.150 0.132 0.000 0.443 47 I N -5.044 115.598 120.570 0.119 0.000 2.394 47 I HA -0.412 3.747 4.170 -0.018 0.000 0.251 47 I C 1.546 177.685 176.117 0.037 0.000 1.136 47 I CA 3.198 64.519 61.300 0.036 0.000 1.425 47 I CB -0.480 37.541 38.000 0.035 0.000 1.079 47 I HN 0.232 8.531 8.210 0.148 0.000 0.425 48 A N 1.493 124.346 122.820 0.056 0.000 1.877 48 A HA -0.368 3.969 4.320 0.029 0.000 0.216 48 A C 2.008 179.605 177.584 0.021 0.000 1.186 48 A CA 3.402 55.462 52.037 0.037 0.000 0.620 48 A CB -0.665 18.361 19.000 0.043 0.000 0.822 48 A HN 0.071 8.264 8.150 0.072 0.000 0.443 49 K N -1.809 118.611 120.400 0.034 0.000 2.097 49 K HA -0.233 4.098 4.320 0.019 0.000 0.205 49 K C 2.475 179.086 176.600 0.019 0.000 1.050 49 K CA 2.069 58.373 56.287 0.028 0.000 0.938 49 K CB -0.219 32.305 32.500 0.040 0.000 0.718 49 K HN -0.107 8.173 8.250 0.050 0.000 0.442 50 L N -0.247 120.991 121.223 0.024 0.000 2.201 50 L HA -0.246 4.104 4.340 0.018 0.000 0.212 50 L C 1.426 178.274 176.870 -0.037 0.000 1.105 50 L CA 2.378 57.223 54.840 0.007 0.000 0.775 50 L CB -0.274 41.799 42.059 0.023 0.000 0.913 50 L HN -0.084 8.172 8.230 0.044 0.000 0.440 51 L N -1.757 119.432 121.223 -0.057 0.000 2.049 51 L HA -0.286 3.984 4.340 -0.116 0.000 0.203 51 L C 2.445 179.282 176.870 -0.056 0.000 1.074 51 L CA 2.937 57.723 54.840 -0.090 0.000 0.749 51 L CB -0.020 41.966 42.059 -0.122 0.000 0.907 51 L HN -0.029 8.176 8.230 -0.042 0.000 0.439 52 S N -4.105 111.577 115.700 -0.031 0.000 2.671 52 S HA -0.092 4.363 4.470 -0.026 0.000 0.220 52 S C 0.170 174.763 174.600 -0.012 0.000 0.951 52 S CA 0.562 58.750 58.200 -0.020 0.000 0.932 52 S CB 0.024 63.219 63.200 -0.009 0.000 0.777 52 S HN -0.150 8.145 8.310 -0.024 0.000 0.508 53 K N -0.452 119.940 120.400 -0.012 0.000 2.281 53 K HA -0.222 4.098 4.320 -0.001 0.000 0.203 53 K C 0.315 176.910 176.600 -0.008 0.000 1.046 53 K CA 1.436 57.719 56.287 -0.006 0.000 0.938 53 K CB -0.223 32.274 32.500 -0.004 0.000 0.737 53 K HN -0.457 7.694 8.250 -0.018 0.088 0.458 54 Q N -0.974 118.818 119.800 -0.013 0.000 2.289 54 Q HA 0.169 4.504 4.340 -0.009 0.000 0.270 54 Q C -1.676 174.314 176.000 -0.015 0.000 1.038 54 Q CA -0.578 55.217 55.803 -0.012 0.000 0.812 54 Q CB 2.655 31.385 28.738 -0.013 0.000 1.300 54 Q HN -0.330 7.891 8.270 -0.018 0.038 0.427 55 T N 0.616 115.163 114.554 -0.012 0.000 2.841 55 T HA 0.326 4.667 4.350 -0.015 0.000 0.296 55 T C 0.163 174.858 174.700 -0.009 0.000 1.166 55 T CA -1.291 60.802 62.100 -0.012 0.000 1.007 55 T CB 1.697 70.559 68.868 -0.010 0.000 1.253 55 T HN -0.074 8.161 8.240 -0.009 0.000 0.511 56 S N 0.219 115.914 115.700 -0.009 0.000 2.447 56 S HA -0.103 4.363 4.470 -0.007 0.000 0.233 56 S C 0.437 175.034 174.600 -0.005 0.000 1.006 56 S CA 0.630 58.825 58.200 -0.007 0.000 0.957 56 S CB 0.150 63.346 63.200 -0.007 0.000 0.773 56 S HN 0.199 8.503 8.310 -0.010 0.000 0.507 57 G N 0.725 109.522 108.800 -0.004 0.000 2.750 57 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.228 57 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.228 57 G C -1.785 173.114 174.900 -0.002 0.000 1.367 57 G CA -0.669 44.430 45.100 -0.003 0.000 0.871 57 G HN -0.505 7.742 8.290 -0.005 0.040 0.560 58 G N -1.918 106.881 108.800 -0.002 0.000 2.328 58 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.295 58 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.295 58 G C -0.163 174.737 174.900 -0.000 0.000 1.413 58 G CA -0.481 44.619 45.100 -0.001 0.000 0.817 58 G HN -0.333 7.956 8.290 -0.001 0.000 0.546 59 S N -0.509 115.191 115.700 -0.000 0.000 2.489 59 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 59 S C 0.612 175.212 174.600 0.000 0.000 0.995 59 S CA 0.879 59.079 58.200 0.000 0.000 0.934 59 S CB 0.562 63.762 63.200 0.000 0.000 0.771 59 S HN 0.110 8.419 8.310 -0.000 0.000 0.522 60 G N -0.404 108.396 108.800 0.001 0.000 2.322 60 G HA2 -0.071 3.890 3.960 0.001 0.000 0.295 60 G HA3 -0.071 3.889 3.960 0.001 0.000 0.295 60 G C -1.223 173.678 174.900 0.001 0.000 1.369 60 G CA -0.449 44.651 45.100 0.001 0.000 0.821 60 G HN -0.718 7.531 8.290 0.000 0.041 0.536 61 G N -1.473 107.328 108.800 0.002 0.000 2.569 61 G HA2 0.219 4.180 3.960 0.002 0.000 0.249 61 G HA3 0.219 4.180 3.960 0.002 0.000 0.249 61 G C -0.146 174.755 174.900 0.002 0.000 1.216 61 G CA -0.508 44.593 45.100 0.002 0.000 0.845 61 G HN -0.118 8.173 8.290 0.002 0.000 0.568 62 S N -0.370 115.331 115.700 0.002 0.000 2.603 62 S HA 0.037 4.508 4.470 0.002 0.000 0.268 62 S C -0.469 174.132 174.600 0.002 0.000 1.317 62 S CA -0.547 57.654 58.200 0.002 0.000 1.012 62 S CB 0.882 64.083 63.200 0.002 0.000 0.926 62 S HN -0.174 8.138 8.310 0.002 0.000 0.539 63 K N 1.697 122.098 120.400 0.002 0.000 2.368 63 K HA 0.031 4.352 4.320 0.002 0.000 0.282 63 K C -0.980 175.622 176.600 0.002 0.000 1.035 63 K CA 0.259 56.547 56.287 0.002 0.000 0.973 63 K CB 0.248 32.749 32.500 0.002 0.000 0.957 63 K HN 0.052 8.303 8.250 0.002 0.000 0.474 64 L N 3.445 124.669 121.223 0.003 0.000 2.350 64 L HA 0.569 4.911 4.340 0.003 0.000 0.260 64 L C -0.055 176.816 176.870 0.003 0.000 1.015 64 L CA -0.539 54.303 54.840 0.003 0.000 0.821 64 L CB 2.438 44.499 42.059 0.003 0.000 1.370 64 L HN 0.105 8.337 8.230 0.003 0.000 0.416 65 G N -0.185 108.617 108.800 0.003 0.000 2.322 65 G HA2 0.570 4.531 3.960 0.003 0.000 0.295 65 G HA3 0.570 4.531 3.960 0.002 0.000 0.295 65 G C -1.926 172.975 174.900 0.002 0.000 1.369 65 G CA 0.102 45.203 45.100 0.002 0.000 0.821 65 G HN 0.873 9.164 8.290 0.003 0.000 0.536 66 G N -1.521 107.280 108.800 0.002 0.000 2.356 66 G HA2 -0.031 3.930 3.960 0.002 0.000 0.294 66 G HA3 -0.031 3.931 3.960 0.002 0.000 0.294 66 G C -0.972 173.929 174.900 0.002 0.000 1.423 66 G CA -0.224 44.877 45.100 0.002 0.000 0.806 66 G HN -0.105 8.186 8.290 0.002 0.000 0.527 67 S N 0.457 116.158 115.700 0.002 0.000 2.585 67 S HA 0.113 4.584 4.470 0.001 0.000 0.273 67 S C 0.892 175.493 174.600 0.002 0.000 1.339 67 S CA -0.203 57.998 58.200 0.001 0.000 1.028 67 S CB 0.678 63.879 63.200 0.001 0.000 0.906 67 S HN 0.017 8.328 8.310 0.002 0.000 0.528 68 G N 0.689 109.490 108.800 0.001 0.000 2.636 68 G HA2 -0.000 3.961 3.960 0.002 0.000 0.246 68 G HA3 -0.000 3.960 3.960 0.001 0.000 0.246 68 G C -1.256 173.645 174.900 0.001 0.000 1.216 68 G CA -0.164 44.937 45.100 0.002 0.000 0.854 68 G HN 0.193 8.484 8.290 0.001 0.000 0.572 69 G N -0.868 107.933 108.800 0.002 0.000 2.341 69 G HA2 -0.069 3.892 3.960 0.001 0.000 0.299 69 G HA3 -0.069 3.892 3.960 0.001 0.000 0.299 69 G C -0.757 174.144 174.900 0.002 0.000 1.274 69 G CA -0.353 44.748 45.100 0.001 0.000 0.853 69 G HN -0.011 8.280 8.290 0.002 0.000 0.493 70 S N -0.674 115.027 115.700 0.001 0.000 2.641 70 S HA 0.273 4.744 4.470 0.002 0.000 0.261 70 S C 0.372 174.973 174.600 0.002 0.000 1.257 70 S CA -0.423 57.778 58.200 0.002 0.000 0.983 70 S CB 0.919 64.120 63.200 0.001 0.000 0.990 70 S HN -0.075 8.236 8.310 0.001 0.000 0.572 71 R N -0.700 119.802 120.500 0.002 0.000 2.237 71 R HA -0.154 4.188 4.340 0.003 0.000 0.219 71 R C 0.042 176.344 176.300 0.003 0.000 1.080 71 R CA 0.588 56.690 56.100 0.003 0.000 0.995 71 R CB -0.119 30.183 30.300 0.003 0.000 0.875 71 R HN 0.401 8.672 8.270 0.002 0.000 0.462 72 K N -3.701 116.700 120.400 0.002 0.000 3.012 72 K HA -0.272 4.049 4.320 0.002 0.000 0.259 72 K C -0.297 176.304 176.600 0.002 0.000 0.989 72 K CA 0.627 56.915 56.287 0.002 0.000 0.728 72 K CB -2.435 30.066 32.500 0.002 0.000 1.260 72 K HN -0.406 7.788 8.250 0.002 0.057 0.480 73 D N -1.590 118.812 120.400 0.003 0.000 2.348 73 D HA -0.115 4.528 4.640 0.004 0.000 0.211 73 D C -0.017 176.285 176.300 0.003 0.000 0.998 73 D CA -0.227 53.775 54.000 0.003 0.000 0.873 73 D CB 0.433 41.235 40.800 0.004 0.000 0.925 73 D HN -0.217 8.126 8.370 0.002 0.028 0.524 74 L N -2.240 118.984 121.223 0.002 0.000 1.641 74 L HA -0.342 3.999 4.340 0.001 0.000 0.351 74 L C -0.959 175.913 176.870 0.002 0.000 1.082 74 L CA 0.026 54.867 54.840 0.001 0.000 1.226 74 L CB -0.276 41.784 42.059 0.001 0.000 0.561 74 L HN -0.640 7.543 8.230 0.002 0.048 0.249 75 S N 0.093 115.794 115.700 0.001 0.000 2.568 75 S HA 0.048 4.519 4.470 0.002 0.000 0.282 75 S C -0.047 174.554 174.600 0.003 0.000 1.338 75 S CA -0.408 57.794 58.200 0.002 0.000 1.045 75 S CB 0.470 63.670 63.200 0.001 0.000 0.873 75 S HN -0.071 8.239 8.310 0.001 0.000 0.516 76 V N 3.236 123.152 119.914 0.003 0.000 2.871 76 V HA -0.057 4.066 4.120 0.005 0.000 0.256 76 V C 0.006 176.103 176.094 0.005 0.000 1.082 76 V CA 1.030 63.333 62.300 0.005 0.000 1.105 76 V CB 0.038 31.863 31.823 0.004 0.000 0.713 76 V HN 0.196 8.388 8.190 0.003 0.000 0.473 77 K N 0.280 120.683 120.400 0.004 0.000 2.295 77 K HA -0.019 4.304 4.320 0.006 0.000 0.270 77 K C -0.539 176.064 176.600 0.005 0.000 1.011 77 K CA 0.177 56.467 56.287 0.005 0.000 0.953 77 K CB 0.618 33.120 32.500 0.003 0.000 0.956 77 K HN -0.472 7.747 8.250 0.003 0.033 0.477 78 G N 0.668 109.472 108.800 0.007 0.000 2.348 78 G HA2 0.287 4.250 3.960 0.005 0.000 0.296 78 G HA3 0.287 4.253 3.960 0.010 0.000 0.296 78 G C -2.219 172.689 174.900 0.014 0.000 1.258 78 G CA -0.514 44.592 45.100 0.009 0.000 0.868 78 G HN 0.308 8.603 8.290 0.008 0.000 0.488 79 M N -0.246 119.366 119.600 0.020 0.000 2.501 79 M HA 0.453 4.951 4.480 0.030 0.000 0.293 79 M C -1.670 174.663 176.300 0.054 0.000 1.192 79 M CA -0.522 54.797 55.300 0.032 0.000 0.886 79 M CB 1.746 34.362 32.600 0.027 0.000 1.710 79 M HN -0.217 8.083 8.290 0.018 0.000 0.457 80 L N 3.756 125.019 121.223 0.067 0.000 2.418 80 L HA 0.244 4.635 4.340 0.084 0.000 0.265 80 L C -0.875 176.097 176.870 0.170 0.000 1.143 80 L CA 0.318 55.210 54.840 0.087 0.000 0.809 80 L CB 0.572 42.661 42.059 0.050 0.000 1.124 80 L HN 0.157 8.420 8.230 0.054 0.000 0.456 81 Y N 0.856 121.154 120.300 -0.002 0.000 2.655 81 Y HA -0.005 4.543 4.550 -0.003 0.000 0.336 81 Y C -1.070 174.828 175.900 -0.003 0.000 1.154 81 Y CA -1.794 56.304 58.100 -0.003 0.000 1.055 81 Y CB 2.410 40.867 38.460 -0.004 0.000 1.295 81 Y HN -0.254 8.118 8.280 0.154 0.000 0.465 82 D N 1.729 121.696 120.400 -0.721 0.000 2.414 82 D HA 0.026 4.516 4.640 -0.250 0.000 0.242 82 D C -0.048 176.152 176.300 -0.165 0.000 1.129 82 D CA 0.903 54.644 54.000 -0.431 0.000 0.885 82 D CB 0.957 41.432 40.800 -0.541 0.000 1.198 82 D HN 0.088 7.386 8.370 -1.787 0.000 0.437 83 S N 5.029 120.684 115.700 -0.075 0.000 2.562 83 S HA -0.098 4.393 4.470 0.035 0.000 0.221 83 S C 0.097 174.701 174.600 0.007 0.000 0.975 83 S CA 1.082 59.280 58.200 -0.003 0.000 0.918 83 S CB 0.113 63.312 63.200 -0.002 0.000 0.772 83 S HN 0.323 8.579 8.310 -0.090 0.000 0.531 84 D N -2.582 117.806 120.400 -0.020 0.000 2.550 84 D HA -0.535 4.166 4.640 -0.033 -0.082 0.169 84 D C 0.751 177.055 176.300 0.006 0.000 1.466 84 D CA 2.734 56.730 54.000 -0.007 0.000 1.315 84 D CB -2.168 38.646 40.800 0.023 0.000 1.201 84 D HN 0.466 9.062 8.370 -0.067 -0.266 0.420 85 S N 0.056 115.765 115.700 0.015 0.000 2.374 85 S HA -0.573 3.920 4.470 0.038 0.000 0.227 85 S C 1.771 176.371 174.600 0.001 0.000 1.037 85 S CA 3.306 61.517 58.200 0.020 0.000 1.024 85 S CB -0.107 63.106 63.200 0.021 0.000 0.861 85 S HN -0.129 8.066 8.310 0.017 0.125 0.456 86 Q N 0.762 120.556 119.800 -0.010 0.000 2.172 86 Q HA -0.215 4.115 4.340 -0.017 0.000 0.200 86 Q C 2.615 178.611 176.000 -0.007 0.000 0.964 86 Q CA 2.995 58.789 55.803 -0.015 0.000 0.855 86 Q CB -0.905 27.822 28.738 -0.019 0.000 0.918 86 Q HN 0.395 8.657 8.270 -0.012 0.000 0.444 87 Q N 0.366 120.161 119.800 -0.009 0.000 2.079 87 Q HA -0.263 4.096 4.340 0.031 0.000 0.200 87 Q C 2.634 178.645 176.000 0.019 0.000 0.974 87 Q CA 2.982 58.785 55.803 0.001 0.000 0.840 87 Q CB -0.273 28.437 28.738 -0.048 0.000 0.898 87 Q HN -0.680 7.489 8.270 -0.019 0.090 0.430 88 I N 0.451 121.030 120.570 0.015 0.000 2.179 88 I HA -0.434 3.765 4.170 0.048 0.000 0.242 88 I C 1.724 177.824 176.117 -0.028 0.000 1.088 88 I CA 3.708 65.025 61.300 0.028 0.000 1.357 88 I CB -0.467 37.577 38.000 0.075 0.000 1.051 88 I HN 0.262 8.479 8.210 0.011 0.000 0.409 89 L N -0.791 120.399 121.223 -0.054 0.000 2.046 89 L HA -0.460 3.771 4.340 -0.182 0.000 0.208 89 L C 1.542 178.374 176.870 -0.063 0.000 1.077 89 L CA 3.542 58.323 54.840 -0.099 0.000 0.747 89 L CB -0.595 41.417 42.059 -0.079 0.000 0.896 89 L HN 0.200 8.411 8.230 -0.031 0.000 0.432 90 N N -1.008 117.682 118.700 -0.016 0.000 2.058 90 N HA -0.440 4.290 4.740 -0.016 0.000 0.191 90 N C 1.982 177.501 175.510 0.015 0.000 1.037 90 N CA 3.970 57.023 53.050 0.005 0.000 0.848 90 N CB 0.146 38.660 38.487 0.044 0.000 1.021 90 N HN 0.125 8.394 8.380 -0.005 0.109 0.422 91 R N -0.011 120.525 120.500 0.061 0.000 2.115 91 R HA -0.230 4.149 4.340 0.064 0.000 0.230 91 R C 2.358 178.671 176.300 0.023 0.000 1.111 91 R CA 1.757 57.905 56.100 0.079 0.000 0.976 91 R CB -0.643 29.757 30.300 0.167 0.000 0.870 91 R HN -0.109 8.207 8.270 0.076 0.000 0.445 92 L N 0.150 121.359 121.223 -0.024 0.000 2.027 92 L HA -0.260 4.065 4.340 -0.026 0.000 0.206 92 L C 1.285 178.110 176.870 -0.076 0.000 1.074 92 L CA 3.477 58.270 54.840 -0.078 0.000 0.745 92 L CB -0.213 41.697 42.059 -0.249 0.000 0.898 92 L HN 0.518 8.729 8.230 -0.032 0.000 0.433 93 R N -1.143 119.310 120.500 -0.078 0.000 2.092 93 R HA -0.385 3.914 4.340 -0.067 0.000 0.231 93 R C 2.159 178.435 176.300 -0.039 0.000 1.119 93 R CA 3.851 59.914 56.100 -0.061 0.000 0.970 93 R CB -0.136 30.128 30.300 -0.061 0.000 0.864 93 R HN 0.360 8.476 8.270 -0.080 0.106 0.440 94 E N -1.081 119.099 120.200 -0.033 0.000 2.072 94 E HA -0.311 4.020 4.350 -0.031 0.000 0.191 94 E C 2.672 179.261 176.600 -0.019 0.000 0.985 94 E CA 3.005 59.387 56.400 -0.030 0.000 0.801 94 E CB -0.286 29.388 29.700 -0.043 0.000 0.750 94 E HN 0.070 8.411 8.360 -0.031 0.000 0.452 95 R N 0.432 120.926 120.500 -0.009 0.000 2.081 95 R HA -0.299 4.112 4.340 0.005 -0.068 0.235 95 R C 2.544 178.846 176.300 0.003 0.000 1.131 95 R CA 3.176 59.279 56.100 0.005 0.000 0.960 95 R CB -0.049 30.265 30.300 0.023 0.000 0.856 95 R HN -0.091 8.175 8.270 -0.007 0.000 0.436 96 V N -0.367 119.543 119.914 -0.007 0.000 2.346 96 V HA -0.207 3.916 4.120 0.005 0.000 0.244 96 V C 1.392 177.481 176.094 -0.009 0.000 1.037 96 V CA 3.431 65.727 62.300 -0.006 0.000 1.029 96 V CB 0.203 32.016 31.823 -0.016 0.000 0.663 96 V HN 0.009 8.189 8.190 -0.016 0.000 0.454 97 S N -1.730 113.961 115.700 -0.016 0.000 2.414 97 S HA -0.049 4.413 4.470 -0.013 0.000 0.227 97 S C 0.863 175.455 174.600 -0.013 0.000 1.022 97 S CA 1.540 59.730 58.200 -0.016 0.000 0.958 97 S CB 0.616 63.804 63.200 -0.021 0.000 0.797 97 S HN 0.348 8.531 8.310 -0.021 0.114 0.493 98 G N -2.041 106.750 108.800 -0.014 0.000 5.129 98 G HA2 0.342 4.295 3.960 -0.011 0.000 0.253 98 G HA3 0.342 4.292 3.960 -0.017 0.000 0.253 98 G C -1.136 173.757 174.900 -0.012 0.000 0.912 98 G CA 0.210 45.303 45.100 -0.013 0.000 0.729 98 G HN -0.387 7.894 8.290 -0.015 0.000 0.373 99 S N -0.849 114.847 115.700 -0.007 0.000 3.402 99 S HA -0.543 4.081 4.470 0.003 -0.152 0.329 99 S C -0.296 174.301 174.600 -0.005 0.000 1.194 99 S CA 0.719 58.918 58.200 -0.002 0.000 0.951 99 S CB -1.168 62.032 63.200 0.000 0.000 0.975 99 S HN -0.207 8.100 8.310 -0.005 0.000 0.574 100 T N -2.328 112.219 114.554 -0.013 0.000 4.093 100 T HA -0.555 3.772 4.350 -0.038 0.000 0.334 100 T C -0.636 174.048 174.700 -0.026 0.000 0.773 100 T CA 1.540 63.626 62.100 -0.024 0.000 1.900 100 T CB -0.582 68.277 68.868 -0.014 0.000 1.911 100 T HN -0.150 7.942 8.240 -0.016 0.139 0.844 101 A N 0.679 123.486 122.820 -0.021 0.000 2.366 101 A HA 0.019 4.330 4.320 -0.015 0.000 0.249 101 A C 0.502 178.071 177.584 -0.025 0.000 1.084 101 A CA 0.300 52.326 52.037 -0.019 0.000 0.794 101 A CB 0.854 19.846 19.000 -0.013 0.000 1.034 101 A HN -0.316 7.788 8.150 -0.019 0.035 0.491 102 Q N -0.036 119.751 119.800 -0.021 0.000 2.369 102 Q HA -0.111 4.210 4.340 -0.031 0.000 0.206 102 Q C -0.464 175.523 176.000 -0.021 0.000 0.963 102 Q CA 1.364 57.153 55.803 -0.023 0.000 0.894 102 Q CB -0.155 28.572 28.738 -0.018 0.000 0.965 102 Q HN 0.282 8.542 8.270 -0.017 0.000 0.475 103 S N -2.617 113.072 115.700 -0.018 0.000 2.550 103 S HA 0.186 4.645 4.470 -0.018 0.000 0.270 103 S C -1.768 172.824 174.600 -0.015 0.000 1.145 103 S CA 0.033 58.224 58.200 -0.016 0.000 0.852 103 S CB 1.234 64.426 63.200 -0.012 0.000 1.119 103 S HN -0.575 7.674 8.310 -0.017 0.051 0.465 104 A N 0.000 122.812 122.820 -0.014 0.000 2.254 104 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 104 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 104 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 104 A HN 0.000 8.141 8.150 -0.014 0.000 0.486