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 2daj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKT VRVVINFKKT QKTIVRVSPH ASLQELAPII CSKCEFDPLH DATA SEQUENCE TLLLKDYQSQ EPLDLTKSLN DLGLRELYAM DVNRESGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.162 115.536 115.700 -0.003 0.000 2.590 2 S HA 0.088 4.556 4.470 -0.004 0.000 0.286 2 S C 0.229 174.827 174.600 -0.003 0.000 1.147 2 S CA 0.005 58.203 58.200 -0.004 0.000 0.963 2 S CB 1.746 64.944 63.200 -0.004 0.000 1.124 2 S HN -0.141 8.167 8.310 -0.003 0.000 0.458 3 S N 2.707 118.405 115.700 -0.004 0.000 2.380 3 S HA -0.147 4.320 4.470 -0.004 0.000 0.229 3 S C -0.053 174.545 174.600 -0.003 0.000 1.050 3 S CA 1.221 59.419 58.200 -0.004 0.000 1.100 3 S CB 0.375 63.573 63.200 -0.004 0.000 0.984 3 S HN 0.314 8.622 8.310 -0.004 0.000 0.434 4 G N 0.328 109.126 108.800 -0.003 0.000 2.673 4 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.566 4 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.566 4 G C -1.365 173.534 174.900 -0.002 0.000 1.170 4 G CA -0.723 44.376 45.100 -0.002 0.000 1.242 4 G HN -0.133 8.155 8.290 -0.003 0.000 0.568 5 S N 4.203 119.901 115.700 -0.003 0.000 2.439 5 S HA 0.071 4.539 4.470 -0.003 0.000 0.282 5 S C 0.237 174.835 174.600 -0.002 0.000 1.170 5 S CA 0.358 58.556 58.200 -0.003 0.000 1.054 5 S CB 0.174 63.372 63.200 -0.005 0.000 0.956 5 S HN 0.100 8.408 8.310 -0.004 0.000 0.490 6 S N 3.194 118.893 115.700 -0.001 0.000 3.339 6 S HA -0.239 4.231 4.470 0.000 0.000 0.856 6 S C -1.112 173.489 174.600 0.002 0.000 1.139 6 S CA 0.673 58.873 58.200 0.000 0.000 1.044 6 S CB 0.421 63.621 63.200 0.000 0.000 0.721 6 S HN 0.381 8.690 8.310 -0.001 0.000 0.267 7 G N 1.251 110.053 108.800 0.003 0.000 4.876 7 G HA2 0.245 4.210 3.960 0.007 0.000 0.304 7 G HA3 0.245 4.207 3.960 0.004 0.000 0.304 7 G C -1.249 173.656 174.900 0.008 0.000 1.396 7 G CA -0.182 44.921 45.100 0.006 0.000 0.978 7 G HN 0.067 8.359 8.290 0.003 0.000 0.565 8 E N 0.380 120.587 120.200 0.010 0.000 2.469 8 E HA 0.210 4.566 4.350 0.010 0.000 0.246 8 E C -0.618 175.995 176.600 0.021 0.000 0.969 8 E CA -1.537 54.870 56.400 0.012 0.000 0.881 8 E CB 1.740 31.446 29.700 0.010 0.000 1.320 8 E HN -0.356 8.010 8.360 0.010 0.000 0.421 9 K N -1.971 118.442 120.400 0.022 0.000 3.419 9 K HA -0.317 4.019 4.320 0.028 0.000 0.272 9 K C -1.837 174.785 176.600 0.036 0.000 0.973 9 K CA 0.349 56.656 56.287 0.033 0.000 0.749 9 K CB -1.523 31.005 32.500 0.047 0.000 1.403 9 K HN 0.435 8.696 8.250 0.017 0.000 0.456 10 T N -5.940 108.627 114.554 0.022 0.000 2.885 10 T HA 0.358 4.820 4.350 0.022 -0.099 0.285 10 T C -0.230 174.475 174.700 0.007 0.000 1.019 10 T CA -2.028 60.081 62.100 0.016 0.000 1.010 10 T CB 2.652 71.527 68.868 0.012 0.000 1.022 10 T HN -0.627 7.623 8.240 0.017 0.000 0.466 11 V N -2.518 117.397 119.914 0.001 0.000 2.850 11 V HA 0.480 4.598 4.120 -0.003 0.000 0.315 11 V C -0.464 175.628 176.094 -0.003 0.000 1.064 11 V CA -2.888 59.409 62.300 -0.004 0.000 0.979 11 V CB 2.575 34.390 31.823 -0.014 0.000 1.039 11 V HN 0.665 8.856 8.190 0.001 0.000 0.452 12 R N 2.604 123.102 120.500 -0.003 0.000 2.210 12 R HA 0.238 4.766 4.340 -0.001 -0.188 0.338 12 R C -0.819 175.481 176.300 -0.000 0.000 1.062 12 R CA -0.157 55.942 56.100 -0.001 0.000 0.902 12 R CB 0.112 30.411 30.300 -0.001 0.000 1.050 12 R HN 0.346 8.614 8.270 -0.003 0.000 0.461 13 V N 5.263 125.178 119.914 0.001 0.000 2.630 13 V HA 0.706 5.040 4.120 0.006 -0.210 0.305 13 V C -0.891 175.209 176.094 0.011 0.000 1.046 13 V CA -2.784 59.519 62.300 0.005 0.000 0.934 13 V CB 2.625 34.450 31.823 0.003 0.000 1.003 13 V HN 0.489 8.679 8.190 -0.001 0.000 0.451 14 V N 5.757 125.683 119.914 0.020 0.000 2.407 14 V HA 0.224 4.510 4.120 0.026 -0.150 0.278 14 V C -0.964 175.157 176.094 0.045 0.000 1.037 14 V CA -0.520 61.798 62.300 0.030 0.000 0.900 14 V CB 1.268 33.108 31.823 0.028 0.000 0.983 14 V HN -0.029 8.174 8.190 0.021 0.000 0.459 15 I N 7.941 128.542 120.570 0.052 0.000 2.347 15 I HA 0.310 4.634 4.170 0.050 -0.124 0.283 15 I C -1.119 175.083 176.117 0.142 0.000 1.058 15 I CA -2.556 58.779 61.300 0.059 0.000 1.202 15 I CB -1.381 36.613 38.000 -0.010 0.000 1.386 15 I HN 1.323 9.441 8.210 0.052 0.123 0.475 16 N N 8.917 127.710 118.700 0.155 0.000 2.458 16 N HA 0.132 4.921 4.740 0.081 0.000 0.270 16 N C -1.527 174.122 175.510 0.232 0.000 1.102 16 N CA 0.843 54.012 53.050 0.198 0.000 0.967 16 N CB 1.457 40.142 38.487 0.330 0.000 1.078 16 N HN 0.233 8.708 8.380 0.158 0.000 0.471 17 F N -0.658 119.330 119.950 0.063 0.000 2.613 17 F HA 0.505 4.991 4.527 -0.069 0.000 0.310 17 F C -1.356 174.573 175.800 0.217 0.000 1.085 17 F CA -2.177 55.838 58.000 0.025 0.000 0.945 17 F CB 3.964 42.787 39.000 -0.296 0.000 1.298 17 F HN 0.679 8.664 8.300 -0.346 0.108 0.455 18 K N -0.565 120.100 120.400 0.442 0.000 3.407 18 K HA -0.444 4.084 4.320 0.346 0.000 0.312 18 K C -0.818 175.920 176.600 0.229 0.000 1.302 18 K CA 1.286 57.759 56.287 0.310 0.000 0.931 18 K CB -1.117 31.542 32.500 0.265 0.000 1.257 18 K HN 0.919 9.493 8.250 0.542 0.000 0.454 19 K N -4.637 115.996 120.400 0.388 0.000 2.948 19 K HA -0.343 4.333 4.320 0.594 0.000 0.253 19 K C -0.189 176.546 176.600 0.224 0.000 0.970 19 K CA 1.657 58.193 56.287 0.414 0.000 0.716 19 K CB -1.811 30.862 32.500 0.289 0.000 1.249 19 K HN 0.214 8.780 8.250 0.613 0.052 0.483 20 T N -7.426 107.136 114.554 0.013 0.000 3.689 20 T HA 0.054 4.354 4.350 -0.082 0.000 0.293 20 T C 0.157 174.707 174.700 -0.249 0.000 0.955 20 T CA -0.280 61.764 62.100 -0.093 0.000 1.130 20 T CB 1.478 70.324 68.868 -0.037 0.000 1.138 20 T HN -0.321 7.851 8.240 -0.074 0.024 0.477 21 Q N 2.764 122.259 119.800 -0.509 0.000 2.227 21 Q HA 0.177 4.275 4.340 -0.403 0.000 0.245 21 Q C -1.855 173.502 176.000 -1.071 0.000 0.926 21 Q CA -0.137 55.191 55.803 -0.791 0.000 0.895 21 Q CB 2.393 30.582 28.738 -0.914 0.000 1.230 21 Q HN -0.279 7.659 8.270 -0.553 0.000 0.450 22 K N -1.450 118.657 120.400 -0.488 0.000 2.551 22 K HA 0.886 5.350 4.320 -0.059 -0.180 0.269 22 K C -1.408 175.265 176.600 0.122 0.000 0.949 22 K CA -1.539 54.676 56.287 -0.120 0.000 0.849 22 K CB 3.349 35.800 32.500 -0.081 0.000 1.411 22 K HN -0.030 8.061 8.250 -0.265 0.000 0.432 23 T N 0.043 114.707 114.554 0.183 0.000 2.883 23 T HA 0.319 4.722 4.350 0.088 0.000 0.296 23 T C -2.092 172.640 174.700 0.053 0.000 1.117 23 T CA -2.031 60.138 62.100 0.116 0.000 1.006 23 T CB 1.881 70.823 68.868 0.124 0.000 1.191 23 T HN 0.373 8.620 8.240 0.191 0.107 0.508 24 I N 3.609 124.195 120.570 0.027 0.000 2.530 24 I HA 0.903 5.315 4.170 0.013 -0.234 0.297 24 I C -0.508 175.610 176.117 0.001 0.000 1.011 24 I CA -1.810 59.497 61.300 0.012 0.000 1.107 24 I CB 2.734 40.740 38.000 0.010 0.000 1.285 24 I HN 0.016 8.242 8.210 0.026 0.000 0.436 25 V N 2.397 122.309 119.914 -0.004 0.000 3.078 25 V HA 0.497 4.611 4.120 -0.010 0.000 0.311 25 V C -2.503 173.587 176.094 -0.006 0.000 1.138 25 V CA -1.916 60.377 62.300 -0.010 0.000 1.007 25 V CB 3.887 35.698 31.823 -0.021 0.000 1.045 25 V HN 0.573 8.762 8.190 -0.002 0.000 0.432 26 R N 2.957 123.453 120.500 -0.006 0.000 2.239 26 R HA 0.781 5.375 4.340 -0.002 -0.256 0.332 26 R C -0.444 175.855 176.300 -0.001 0.000 0.988 26 R CA -0.892 55.207 56.100 -0.002 0.000 0.859 26 R CB 0.472 30.772 30.300 -0.000 0.000 1.148 26 R HN 0.157 8.423 8.270 -0.007 0.000 0.482 27 V N 1.304 121.219 119.914 0.001 0.000 3.167 27 V HA 0.499 4.623 4.120 0.007 0.000 0.310 27 V C -1.724 174.377 176.094 0.013 0.000 1.207 27 V CA -3.527 58.777 62.300 0.006 0.000 1.059 27 V CB 2.753 34.577 31.823 0.002 0.000 1.079 27 V HN -0.014 8.176 8.190 0.000 0.000 0.446 28 S N 0.146 115.861 115.700 0.025 0.000 2.505 28 S HA 0.332 4.830 4.470 0.047 0.000 0.276 28 S C -0.204 174.413 174.600 0.028 0.000 1.274 28 S CA -1.853 56.375 58.200 0.047 0.000 1.053 28 S CB 0.577 63.825 63.200 0.079 0.000 0.919 28 S HN 0.166 8.491 8.310 0.025 0.000 0.490 29 P HA -0.023 4.370 4.420 -0.045 0.000 0.231 29 P C 0.149 177.388 177.300 -0.102 0.000 1.168 29 P CA 1.003 64.056 63.100 -0.078 0.000 0.779 29 P CB 0.503 32.121 31.700 -0.136 0.000 0.844 30 H N 0.192 119.264 119.070 0.003 0.000 2.268 30 H HA -0.309 4.249 4.556 0.004 0.000 0.304 30 H C -0.247 175.083 175.328 0.003 0.000 1.064 30 H CA 3.516 59.566 56.048 0.003 0.000 1.316 30 H CB 0.019 29.782 29.762 0.002 0.000 1.386 30 H HN 0.032 8.334 8.280 0.098 0.038 0.496 31 A N -2.636 120.266 122.820 0.138 0.000 2.609 31 A HA -0.238 4.123 4.320 0.068 0.000 0.232 31 A C -0.945 176.667 177.584 0.047 0.000 1.041 31 A CA 0.610 52.690 52.037 0.071 0.000 0.753 31 A CB 0.465 19.494 19.000 0.049 0.000 0.966 31 A HN -0.022 8.222 8.150 0.156 0.000 0.510 32 S N 0.622 116.344 115.700 0.037 0.000 2.592 32 S HA -0.060 4.426 4.470 0.026 0.000 0.271 32 S C 1.826 176.437 174.600 0.019 0.000 1.326 32 S CA 0.008 58.224 58.200 0.026 0.000 1.024 32 S CB 0.726 63.940 63.200 0.024 0.000 0.921 32 S HN -0.085 8.246 8.310 0.036 0.000 0.527 33 L N 3.701 124.934 121.223 0.017 0.000 2.189 33 L HA -0.417 3.931 4.340 0.012 0.000 0.214 33 L C 1.294 178.171 176.870 0.012 0.000 1.097 33 L CA 3.346 58.195 54.840 0.014 0.000 0.764 33 L CB -0.625 41.445 42.059 0.018 0.000 0.900 33 L HN 0.216 8.456 8.230 0.017 0.000 0.436 34 Q N -1.612 118.196 119.800 0.012 0.000 2.181 34 Q HA -0.343 4.002 4.340 0.007 0.000 0.205 34 Q C 1.807 177.810 176.000 0.005 0.000 0.980 34 Q CA 2.725 58.533 55.803 0.008 0.000 0.862 34 Q CB -0.279 28.465 28.738 0.009 0.000 0.905 34 Q HN -0.365 7.892 8.270 0.014 0.022 0.429 35 E N -2.813 117.392 120.200 0.008 0.000 2.340 35 E HA 0.002 4.353 4.350 0.002 0.000 0.194 35 E C 1.454 178.056 176.600 0.004 0.000 0.996 35 E CA 0.648 57.052 56.400 0.006 0.000 0.869 35 E CB 0.930 30.636 29.700 0.010 0.000 0.835 35 E HN 0.055 8.284 8.360 0.012 0.139 0.493 36 L N -1.305 119.921 121.223 0.006 0.000 2.629 36 L HA 0.122 4.462 4.340 -0.000 0.000 0.230 36 L C 1.173 178.042 176.870 -0.002 0.000 1.151 36 L CA -0.239 54.602 54.840 0.002 0.000 0.924 36 L CB -0.723 41.339 42.059 0.005 0.000 1.137 36 L HN -0.042 8.076 8.230 0.009 0.117 0.457 37 A N 1.353 124.173 122.820 0.001 0.000 1.855 37 A HA -0.120 4.204 4.320 0.006 0.000 0.215 37 A C -1.133 176.450 177.584 -0.002 0.000 1.191 37 A CA 4.616 56.654 52.037 0.002 0.000 0.613 37 A CB -2.899 16.102 19.000 0.002 0.000 0.829 37 A HN 0.143 8.114 8.150 0.002 0.180 0.442 38 P HA -0.103 4.313 4.420 -0.006 0.000 0.217 38 P C 1.532 178.822 177.300 -0.016 0.000 1.154 38 P CA 2.480 65.574 63.100 -0.010 0.000 0.841 38 P CB -0.243 31.450 31.700 -0.012 0.000 0.790 39 I N -2.584 117.977 120.570 -0.015 0.000 2.315 39 I HA -0.460 3.698 4.170 -0.020 0.000 0.251 39 I C 2.292 178.390 176.117 -0.032 0.000 1.125 39 I CA 3.789 65.077 61.300 -0.020 0.000 1.392 39 I CB -0.039 37.954 38.000 -0.012 0.000 1.065 39 I HN -0.607 7.597 8.210 -0.011 0.000 0.424 40 I N -0.801 119.749 120.570 -0.034 0.000 2.368 40 I HA -0.430 3.701 4.170 -0.065 0.000 0.238 40 I C 1.261 177.323 176.117 -0.092 0.000 1.076 40 I CA 3.613 64.878 61.300 -0.059 0.000 1.397 40 I CB 0.296 38.270 38.000 -0.045 0.000 1.141 40 I HN -0.626 7.452 8.210 -0.023 0.118 0.430 41 C N -0.056 119.215 119.300 -0.048 0.000 2.385 41 C HA -0.606 3.827 4.460 -0.044 0.000 0.275 41 C C 2.550 177.519 174.990 -0.034 0.000 1.207 41 C CA 6.168 65.183 59.018 -0.005 0.000 1.760 41 C CB -0.669 27.119 27.740 0.080 0.000 2.051 41 C HN 0.474 8.586 8.230 -0.020 0.107 0.467 42 S N -0.192 115.488 115.700 -0.032 0.000 2.359 42 S HA -0.347 4.112 4.470 -0.019 0.000 0.224 42 S C 1.979 176.534 174.600 -0.075 0.000 1.035 42 S CA 4.162 62.340 58.200 -0.037 0.000 1.018 42 S CB -0.294 62.889 63.200 -0.029 0.000 0.876 42 S HN 0.804 8.968 8.310 -0.025 0.131 0.448 43 K N 0.261 120.603 120.400 -0.097 0.000 2.211 43 K HA -0.227 4.039 4.320 -0.089 0.000 0.204 43 K C 0.494 176.970 176.600 -0.207 0.000 1.047 43 K CA 2.361 58.576 56.287 -0.121 0.000 0.935 43 K CB -0.231 32.207 32.500 -0.103 0.000 0.728 43 K HN -0.359 7.747 8.250 -0.085 0.092 0.452 44 C N -2.506 116.611 119.300 -0.306 0.000 2.668 44 C HA 0.104 4.220 4.460 -0.573 0.000 0.301 44 C C -1.482 173.338 174.990 -0.284 0.000 1.351 44 C CA -1.544 57.136 59.018 -0.563 0.000 1.757 44 C CB 0.533 27.602 27.740 -1.118 0.000 2.179 44 C HN -0.431 7.491 8.230 -0.256 0.155 0.586 45 E N -2.369 117.765 120.200 -0.111 0.000 2.405 45 E HA -0.449 3.951 4.350 -0.003 -0.051 0.240 45 E C -0.833 175.860 176.600 0.155 0.000 1.269 45 E CA 1.312 57.715 56.400 0.005 0.000 0.716 45 E CB -1.991 27.702 29.700 -0.012 0.000 1.228 45 E HN 0.136 8.208 8.360 -0.122 0.215 0.393 46 F N -1.169 118.701 119.950 -0.132 0.000 2.368 46 F HA 0.005 4.473 4.527 -0.098 0.000 0.315 46 F C -0.054 175.703 175.800 -0.072 0.000 1.145 46 F CA -0.878 57.058 58.000 -0.106 0.000 1.095 46 F CB 1.947 40.874 39.000 -0.122 0.000 1.286 46 F HN 0.307 8.546 8.300 0.153 0.153 0.530 47 D N 0.384 120.778 120.400 -0.010 0.000 2.412 47 D HA 0.253 4.881 4.640 -0.020 0.000 0.224 47 D C -0.809 175.463 176.300 -0.048 0.000 1.093 47 D CA -3.651 50.325 54.000 -0.041 0.000 0.850 47 D CB 1.671 42.437 40.800 -0.058 0.000 1.046 47 D HN 0.136 8.389 8.370 -0.194 0.000 0.507 48 P HA 0.013 4.422 4.420 -0.018 0.000 0.245 48 P C 0.269 177.488 177.300 -0.134 0.000 1.212 48 P CA 0.869 63.939 63.100 -0.049 0.000 0.774 48 P CB 0.359 32.041 31.700 -0.029 0.000 0.999 49 L N -1.687 119.381 121.223 -0.258 0.000 2.109 49 L HA -0.181 3.944 4.340 -0.358 0.000 0.207 49 L C 0.165 176.597 176.870 -0.731 0.000 1.086 49 L CA 2.003 56.514 54.840 -0.548 0.000 0.760 49 L CB 0.533 42.163 42.059 -0.716 0.000 0.910 49 L HN -0.454 7.692 8.230 -0.220 -0.048 0.437 50 H N -6.823 112.227 119.070 -0.033 0.000 2.616 50 H HA 0.313 4.856 4.556 -0.022 0.000 0.229 50 H C -1.649 173.651 175.328 -0.047 0.000 1.418 50 H CA -2.300 53.726 56.048 -0.037 0.000 1.248 50 H CB -0.408 29.327 29.762 -0.045 0.000 1.822 50 H HN 0.175 8.644 8.280 -0.239 -0.332 0.522 51 T N 2.490 117.058 114.554 0.022 0.000 2.863 51 T HA 0.720 5.266 4.350 0.014 -0.187 0.285 51 T C -1.498 173.227 174.700 0.041 0.000 1.009 51 T CA -0.179 61.937 62.100 0.027 0.000 0.989 51 T CB 2.183 71.079 68.868 0.047 0.000 1.004 51 T HN -0.319 7.914 8.240 -0.010 0.000 0.455 52 L N 4.866 126.119 121.223 0.049 0.000 2.319 52 L HA 0.461 4.832 4.340 0.051 0.000 0.267 52 L C -1.985 174.924 176.870 0.065 0.000 1.011 52 L CA -1.862 53.014 54.840 0.060 0.000 0.818 52 L CB 3.322 45.425 42.059 0.073 0.000 1.316 52 L HN 0.950 9.092 8.230 0.045 0.115 0.432 53 L N 1.781 123.047 121.223 0.073 0.000 2.366 53 L HA 0.539 5.121 4.340 0.082 -0.193 0.266 53 L C -0.917 176.021 176.870 0.113 0.000 1.010 53 L CA -1.290 53.600 54.840 0.083 0.000 0.879 53 L CB 0.585 42.679 42.059 0.057 0.000 1.228 53 L HN 0.291 8.561 8.230 0.067 0.000 0.439 54 L N 2.554 123.890 121.223 0.188 0.000 2.416 54 L HA 0.551 5.134 4.340 0.122 -0.170 0.262 54 L C 1.785 178.747 176.870 0.154 0.000 1.093 54 L CA -1.520 53.430 54.840 0.183 0.000 0.801 54 L CB 0.500 42.709 42.059 0.250 0.000 1.191 54 L HN 0.343 8.725 8.230 0.253 0.000 0.459 55 K N -0.344 120.114 120.400 0.097 0.000 1.971 55 K HA -0.335 4.027 4.320 0.070 0.000 0.221 55 K C -0.354 176.307 176.600 0.100 0.000 1.050 55 K CA 3.754 60.086 56.287 0.075 0.000 0.967 55 K CB 0.301 32.827 32.500 0.043 0.000 0.733 55 K HN 0.181 8.475 8.250 0.073 0.000 0.445 56 D N -6.837 113.611 120.400 0.080 0.000 2.610 56 D HA 0.055 4.793 4.640 0.163 0.000 0.271 56 D C -0.821 175.489 176.300 0.015 0.000 1.174 56 D CA -1.646 52.415 54.000 0.102 0.000 0.949 56 D CB 2.650 43.502 40.800 0.086 0.000 1.430 56 D HN -0.820 7.574 8.370 0.039 0.000 0.467 57 Y N -0.325 119.906 120.300 -0.116 0.000 2.132 57 Y HA -0.483 3.620 4.550 -0.746 0.000 0.280 57 Y C 0.670 176.401 175.900 -0.282 0.000 1.193 57 Y CA 3.373 61.277 58.100 -0.327 0.000 1.157 57 Y CB 0.624 38.992 38.460 -0.154 0.000 0.966 57 Y HN 0.211 8.631 8.280 0.233 0.000 0.511 58 Q N -3.053 116.754 119.800 0.012 0.000 1.916 58 Q HA -0.205 4.021 4.340 -0.190 0.000 0.203 58 Q C 0.945 176.851 176.000 -0.156 0.000 0.983 58 Q CA 1.429 57.190 55.803 -0.069 0.000 0.846 58 Q CB 0.403 29.185 28.738 0.074 0.000 0.909 58 Q HN -0.245 8.232 8.270 0.195 -0.090 0.427 59 S N -1.030 114.625 115.700 -0.075 0.000 2.569 59 S HA -0.191 4.244 4.470 -0.059 0.000 0.274 59 S C -0.593 173.948 174.600 -0.099 0.000 1.353 59 S CA 1.257 59.420 58.200 -0.063 0.000 1.023 59 S CB 0.543 63.734 63.200 -0.016 0.000 0.876 59 S HN -0.529 8.062 8.310 -0.024 -0.295 0.540 60 Q N -1.163 118.598 119.800 -0.065 0.000 2.118 60 Q HA 0.179 4.480 4.340 -0.065 0.000 0.219 60 Q C -0.812 175.188 176.000 -0.000 0.000 0.794 60 Q CA -0.138 55.635 55.803 -0.051 0.000 1.035 60 Q CB 1.279 29.976 28.738 -0.068 0.000 1.177 60 Q HN 0.098 8.341 8.270 -0.046 0.000 0.478 61 E N 1.668 121.871 120.200 0.006 0.000 2.338 61 E HA 0.174 4.533 4.350 0.016 0.000 0.272 61 E C -2.188 174.435 176.600 0.039 0.000 1.029 61 E CA -2.422 53.989 56.400 0.019 0.000 0.872 61 E CB 0.606 30.314 29.700 0.014 0.000 1.015 61 E HN -0.211 8.148 8.360 -0.002 0.000 0.417 62 P HA 0.030 4.611 4.420 0.064 -0.123 0.279 62 P C -0.900 176.425 177.300 0.042 0.000 1.239 62 P CA -0.442 62.688 63.100 0.049 0.000 0.789 62 P CB 0.844 32.569 31.700 0.042 0.000 0.933 63 L N 1.471 122.722 121.223 0.048 0.000 2.448 63 L HA 0.203 4.563 4.340 0.034 0.000 0.258 63 L C 0.115 177.004 176.870 0.032 0.000 1.104 63 L CA -0.791 54.072 54.840 0.039 0.000 0.800 63 L CB 1.057 43.142 42.059 0.044 0.000 1.241 63 L HN 0.500 8.668 8.230 0.057 0.096 0.472 64 D N 0.158 120.574 120.400 0.026 0.000 2.329 64 D HA 0.257 4.911 4.640 0.022 0.000 0.232 64 D C 0.400 176.712 176.300 0.021 0.000 1.088 64 D CA -0.728 53.285 54.000 0.022 0.000 0.835 64 D CB 0.736 41.548 40.800 0.018 0.000 1.078 64 D HN 0.040 8.425 8.370 0.025 0.000 0.495 65 L N 4.006 125.241 121.223 0.020 0.000 1.971 65 L HA -0.416 3.936 4.340 0.020 0.000 0.215 65 L C 1.538 178.418 176.870 0.018 0.000 1.072 65 L CA 3.233 58.084 54.840 0.019 0.000 0.758 65 L CB -0.382 41.686 42.059 0.016 0.000 0.889 65 L HN 0.506 8.748 8.230 0.020 0.000 0.433 66 T N -7.475 107.089 114.554 0.016 0.000 2.714 66 T HA -0.471 3.889 4.350 0.017 0.000 0.268 66 T C 0.115 174.827 174.700 0.019 0.000 1.036 66 T CA 2.048 64.158 62.100 0.017 0.000 1.148 66 T CB -0.369 68.508 68.868 0.015 0.000 0.856 66 T HN -0.073 8.176 8.240 0.016 0.000 0.462 67 K N 2.000 122.411 120.400 0.018 0.000 2.218 67 K HA 0.153 4.718 4.320 0.018 -0.234 0.276 67 K C -0.467 176.142 176.600 0.015 0.000 1.022 67 K CA 0.051 56.348 56.287 0.017 0.000 0.946 67 K CB 1.291 33.800 32.500 0.015 0.000 1.000 67 K HN -0.460 7.665 8.250 0.017 0.136 0.468 68 S N 0.102 115.808 115.700 0.011 0.000 2.747 68 S HA 0.216 4.691 4.470 0.009 0.000 0.300 68 S C 0.982 175.575 174.600 -0.012 0.000 1.121 68 S CA -1.619 56.583 58.200 0.003 0.000 0.995 68 S CB 2.627 65.830 63.200 0.005 0.000 1.113 68 S HN 0.118 8.644 8.310 0.011 -0.210 0.547 69 L N 1.362 122.572 121.223 -0.022 0.000 2.137 69 L HA -0.383 3.950 4.340 -0.011 0.000 0.213 69 L C 1.949 178.793 176.870 -0.043 0.000 1.085 69 L CA 3.727 58.550 54.840 -0.027 0.000 0.760 69 L CB -1.658 40.382 42.059 -0.032 0.000 0.893 69 L HN 0.815 9.033 8.230 -0.020 0.000 0.434 70 N N 0.017 118.674 118.700 -0.071 0.000 2.092 70 N HA -0.268 4.423 4.740 -0.081 0.000 0.189 70 N C 1.477 176.965 175.510 -0.037 0.000 1.040 70 N CA 2.844 55.845 53.050 -0.081 0.000 0.845 70 N CB -0.486 37.915 38.487 -0.144 0.000 1.017 70 N HN -0.716 7.598 8.380 -0.084 0.016 0.426 71 D N -0.580 119.807 120.400 -0.022 0.000 2.133 71 D HA -0.206 4.434 4.640 -0.001 0.000 0.195 71 D C 1.968 178.267 176.300 -0.002 0.000 0.997 71 D CA 2.340 56.338 54.000 -0.003 0.000 0.840 71 D CB -0.310 40.494 40.800 0.007 0.000 0.947 71 D HN -0.009 8.348 8.370 -0.023 0.000 0.452 72 L N -2.572 118.649 121.223 -0.003 0.000 2.007 72 L HA -0.201 4.144 4.340 0.007 0.000 0.205 72 L C 1.704 178.574 176.870 -0.000 0.000 1.073 72 L CA 1.602 56.444 54.840 0.003 0.000 0.744 72 L CB 0.737 42.800 42.059 0.008 0.000 0.898 72 L HN 0.295 8.394 8.230 -0.006 0.127 0.435 73 G N -3.626 105.169 108.800 -0.007 0.000 2.167 73 G HA2 -0.332 3.636 3.960 -0.017 0.000 0.194 73 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.194 73 G C -1.061 173.837 174.900 -0.003 0.000 1.027 73 G CA -0.191 44.904 45.100 -0.009 0.000 0.717 73 G HN 0.124 8.265 8.290 -0.013 0.141 0.501 74 L N -2.394 118.829 121.223 -0.001 0.000 2.301 74 L HA 0.334 4.678 4.340 0.007 0.000 0.264 74 L C -1.153 175.719 176.870 0.003 0.000 1.016 74 L CA -1.761 53.083 54.840 0.007 0.000 0.821 74 L CB 1.924 43.994 42.059 0.018 0.000 1.346 74 L HN -0.875 7.352 8.230 -0.004 0.000 0.429 75 R N -1.591 118.914 120.500 0.008 0.000 2.419 75 R HA 0.149 4.489 4.340 -0.001 0.000 0.235 75 R C -1.204 175.105 176.300 0.015 0.000 0.899 75 R CA 0.100 56.204 56.100 0.006 0.000 1.048 75 R CB 1.846 32.148 30.300 0.002 0.000 1.182 75 R HN 0.359 8.637 8.270 0.013 0.000 0.544 76 E N -2.607 117.609 120.200 0.027 0.000 2.367 76 E HA 0.457 5.000 4.350 0.038 -0.170 0.273 76 E C -1.808 174.831 176.600 0.064 0.000 0.903 76 E CA -1.563 54.863 56.400 0.043 0.000 0.764 76 E CB 3.618 33.344 29.700 0.044 0.000 1.252 76 E HN -0.744 7.633 8.360 0.028 0.000 0.446 77 L N -7.035 114.240 121.223 0.087 0.000 2.630 77 L HA 0.948 5.646 4.340 0.132 -0.278 0.258 77 L C -2.707 174.280 176.870 0.194 0.000 1.072 77 L CA -1.242 53.671 54.840 0.123 0.000 0.885 77 L CB 2.925 45.035 42.059 0.085 0.000 1.502 77 L HN 0.542 8.822 8.230 0.082 0.000 0.406 78 Y N 0.176 120.522 120.300 0.077 0.000 2.446 78 Y HA 0.710 5.507 4.550 0.116 -0.178 0.345 78 Y C -2.108 173.867 175.900 0.124 0.000 0.984 78 Y CA -2.384 55.780 58.100 0.107 0.000 1.058 78 Y CB 4.114 42.638 38.460 0.108 0.000 1.220 78 Y HN -0.203 8.245 8.280 0.280 0.000 0.455 79 A N 8.212 130.711 122.820 -0.535 0.000 2.256 79 A HA 0.738 5.212 4.320 -0.113 -0.221 0.317 79 A C -2.089 175.210 177.584 -0.474 0.000 1.318 79 A CA -1.930 49.937 52.037 -0.283 0.000 0.894 79 A CB 1.138 20.120 19.000 -0.030 0.000 1.165 79 A HN 0.533 8.324 8.150 -0.599 0.000 0.525 80 M N 3.556 123.020 119.600 -0.226 0.000 2.318 80 M HA 0.160 4.576 4.480 -0.107 0.000 0.347 80 M C -1.733 174.565 176.300 -0.002 0.000 1.175 80 M CA -0.252 55.029 55.300 -0.031 0.000 1.075 80 M CB 3.267 35.996 32.600 0.216 0.000 1.614 80 M HN -0.040 8.104 8.290 -0.062 0.109 0.456 81 D N 6.573 126.957 120.400 -0.025 0.000 2.427 81 D HA 0.341 5.046 4.640 -0.105 -0.128 0.226 81 D C -0.519 175.768 176.300 -0.023 0.000 1.076 81 D CA -0.822 53.123 54.000 -0.092 0.000 0.849 81 D CB 0.078 40.753 40.800 -0.208 0.000 1.052 81 D HN 0.082 8.466 8.370 0.022 0.000 0.515 82 V N 1.960 121.877 119.914 0.005 0.000 6.154 82 V HA 0.546 4.666 4.120 -0.001 0.000 0.274 82 V C -1.179 174.906 176.094 -0.015 0.000 1.592 82 V CA -1.832 60.474 62.300 0.009 0.000 0.638 82 V CB 2.636 34.477 31.823 0.031 0.000 1.458 82 V HN -0.233 7.970 8.190 0.022 0.000 0.391 83 N N 0.584 119.274 118.700 -0.018 0.000 3.547 83 N HA 0.053 4.699 4.740 -0.158 0.000 0.203 83 N C -1.849 173.632 175.510 -0.047 0.000 1.410 83 N CA 0.880 53.865 53.050 -0.107 0.000 0.811 83 N CB 0.787 39.169 38.487 -0.176 0.000 1.665 83 N HN 0.031 8.414 8.380 0.005 0.000 0.686 84 R N 3.930 124.452 120.500 0.037 0.000 2.725 84 R HA 0.052 4.400 4.340 0.013 0.000 0.276 84 R C -2.267 174.092 176.300 0.098 0.000 1.189 84 R CA 0.730 56.858 56.100 0.046 0.000 1.083 84 R CB 1.993 32.312 30.300 0.031 0.000 1.262 84 R HN 0.313 8.665 8.270 0.137 0.000 0.415 85 E N 4.773 125.023 120.200 0.084 0.000 2.759 85 E HA 0.242 4.633 4.350 0.067 0.000 0.318 85 E C -1.918 174.711 176.600 0.048 0.000 1.093 85 E CA -0.257 56.193 56.400 0.082 0.000 0.762 85 E CB 0.564 30.344 29.700 0.133 0.000 1.543 85 E HN -0.102 8.290 8.360 0.054 0.000 0.381 86 S N 3.680 119.399 115.700 0.032 0.000 2.582 86 S HA 0.231 4.713 4.470 0.021 0.000 0.287 86 S C -1.031 173.579 174.600 0.016 0.000 1.146 86 S CA -0.232 57.981 58.200 0.021 0.000 0.941 86 S CB 1.237 64.447 63.200 0.017 0.000 1.115 86 S HN 0.057 8.385 8.310 0.031 0.000 0.458 87 G N 2.101 110.909 108.800 0.013 0.000 2.352 87 G HA2 0.035 4.001 3.960 0.009 0.000 0.305 87 G HA3 0.035 4.002 3.960 0.011 0.000 0.305 87 G C -2.800 172.105 174.900 0.009 0.000 1.537 87 G CA 0.028 45.135 45.100 0.010 0.000 0.959 87 G HN -0.126 8.172 8.290 0.013 0.000 0.668 88 P HA 0.375 4.799 4.420 0.006 0.000 0.274 88 P C -1.482 175.821 177.300 0.006 0.000 1.237 88 P CA -0.577 62.527 63.100 0.006 0.000 0.793 88 P CB 1.175 32.879 31.700 0.005 0.000 0.977 89 S N 0.355 116.058 115.700 0.005 0.000 2.706 89 S HA 0.546 5.019 4.470 0.005 0.000 0.270 89 S C -1.565 173.037 174.600 0.003 0.000 1.163 89 S CA -0.084 58.118 58.200 0.004 0.000 1.042 89 S CB 0.380 63.582 63.200 0.004 0.000 1.079 89 S HN 0.298 8.611 8.310 0.004 0.000 0.474 90 S N 2.233 117.935 115.700 0.004 0.000 2.614 90 S HA 0.696 5.167 4.470 0.003 0.000 0.280 90 S C -1.511 173.091 174.600 0.003 0.000 1.111 90 S CA -0.393 57.809 58.200 0.003 0.000 0.847 90 S CB 0.679 63.880 63.200 0.003 0.000 1.079 90 S HN 0.509 8.821 8.310 0.004 0.000 0.452 91 G N 0.000 108.802 108.800 0.003 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 91 G CA 0.000 45.102 45.100 0.003 0.000 0.502 91 G HN 0.000 8.291 8.290 0.002 0.000 0.925