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 2ot2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MCIGVPGQIR TIDGNQAKVD VCGIQRDVDL TLVGSCDENG QPRVGQWVLV DATA SEQUENCE HVGFAMSVIN EAEARDTLDA LQNMFDVEPD VGALLYGEEK 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 C N 1.356 120.666 119.300 0.017 0.000 2.727 2 C HA 0.159 4.631 4.460 0.019 0.000 0.401 2 C C -0.756 174.265 174.990 0.053 0.000 1.294 2 C CA -0.538 58.499 59.018 0.033 0.000 2.134 2 C CB 0.373 28.142 27.740 0.047 0.000 2.724 2 C HN -0.014 8.225 8.230 0.015 0.000 0.677 3 I N -0.842 119.785 120.570 0.095 0.000 2.918 3 I HA 0.152 4.377 4.170 0.092 0.000 0.301 3 I C -1.781 174.481 176.117 0.242 0.000 1.312 3 I CA -0.167 61.204 61.300 0.119 0.000 1.007 3 I CB 4.317 42.365 38.000 0.081 0.000 1.281 3 I HN 0.109 8.385 8.210 0.110 0.000 0.440 4 G N 6.274 115.182 108.800 0.181 0.000 4.809 4 G HA2 0.151 4.345 3.960 0.178 0.000 0.225 4 G HA3 0.151 4.164 3.960 0.089 0.000 0.225 4 G C -1.897 173.045 174.900 0.071 0.000 1.929 4 G CA 0.558 45.740 45.100 0.137 0.000 0.616 4 G HN 0.117 8.480 8.290 0.122 0.000 0.286 5 V N 0.132 120.101 119.914 0.091 0.000 2.841 5 V HA 0.399 4.567 4.120 0.080 0.000 0.310 5 V C -2.370 173.787 176.094 0.104 0.000 1.090 5 V CA -3.684 58.670 62.300 0.090 0.000 0.930 5 V CB 3.465 35.345 31.823 0.095 0.000 1.014 5 V HN -0.086 8.170 8.190 0.111 0.000 0.425 6 P HA 0.347 5.042 4.420 0.162 -0.178 0.269 6 P C -0.594 176.833 177.300 0.211 0.000 1.217 6 P CA -0.508 62.696 63.100 0.172 0.000 0.783 6 P CB 0.598 32.404 31.700 0.177 0.000 0.898 7 G N -2.615 106.336 108.800 0.251 0.000 2.608 7 G HA2 0.339 4.435 3.960 0.201 0.000 0.291 7 G HA3 0.339 4.363 3.960 0.033 -0.044 0.291 7 G C -3.200 171.647 174.900 -0.089 0.000 1.425 7 G CA 0.215 45.393 45.100 0.130 0.000 0.787 7 G HN 0.142 8.595 8.290 0.271 0.000 0.484 8 Q N 0.167 119.587 119.800 -0.632 0.000 2.241 8 Q HA 0.466 4.214 4.340 -1.177 -0.114 0.254 8 Q C -0.149 175.563 176.000 -0.480 0.000 0.917 8 Q CA -2.149 53.021 55.803 -1.055 0.000 0.919 8 Q CB 3.203 30.974 28.738 -1.612 0.000 1.237 8 Q HN 0.266 8.241 8.270 -0.491 0.000 0.434 9 I N 7.374 127.739 120.570 -0.343 0.000 2.668 9 I HA -0.161 3.918 4.170 -0.152 0.000 0.309 9 I C -0.723 175.275 176.117 -0.199 0.000 1.195 9 I CA 1.586 62.771 61.300 -0.192 0.000 1.919 9 I CB -2.190 35.743 38.000 -0.112 0.000 1.551 9 I HN 0.963 8.838 8.210 -0.380 0.108 0.908 10 R N 8.415 128.797 120.500 -0.197 0.000 2.200 10 R HA -0.006 4.219 4.340 -0.191 0.000 0.208 10 R C -0.737 175.499 176.300 -0.106 0.000 1.033 10 R CA 1.010 57.009 56.100 -0.168 0.000 1.000 10 R CB 0.578 30.777 30.300 -0.168 0.000 0.906 10 R HN 0.239 8.368 8.270 -0.199 0.022 0.462 11 T N -2.940 111.560 114.554 -0.089 0.000 2.853 11 T HA 0.247 4.563 4.350 -0.057 0.000 0.311 11 T C -2.570 172.096 174.700 -0.057 0.000 1.307 11 T CA -0.740 61.322 62.100 -0.063 0.000 1.019 11 T CB 3.159 71.996 68.868 -0.053 0.000 1.264 11 T HN -0.569 7.613 8.240 -0.096 0.000 0.497 12 I N 0.501 121.045 120.570 -0.044 0.000 2.730 12 I HA 0.035 4.179 4.170 -0.043 0.000 0.298 12 I C -1.524 174.573 176.117 -0.033 0.000 1.089 12 I CA -0.971 60.306 61.300 -0.038 0.000 1.041 12 I CB 3.725 41.706 38.000 -0.032 0.000 1.235 12 I HN 0.267 8.453 8.210 -0.039 0.000 0.423 13 D N 4.310 124.690 120.400 -0.032 0.000 2.473 13 D HA 0.304 4.929 4.640 -0.026 0.000 0.242 13 D C -0.126 176.160 176.300 -0.024 0.000 1.106 13 D CA -0.617 53.366 54.000 -0.028 0.000 0.854 13 D CB 2.562 43.343 40.800 -0.032 0.000 1.192 13 D HN 0.416 8.765 8.370 -0.035 0.000 0.503 14 G N -0.588 108.197 108.800 -0.024 0.000 2.609 14 G HA2 -0.100 3.851 3.960 -0.015 0.000 0.082 14 G HA3 -0.100 3.848 3.960 -0.019 0.000 0.082 14 G C -0.920 173.968 174.900 -0.019 0.000 1.075 14 G CA 0.938 46.027 45.100 -0.019 0.000 1.172 14 G HN -0.320 7.953 8.290 -0.028 0.000 0.532 15 N N 2.541 121.230 118.700 -0.018 0.000 2.289 15 N HA -0.221 4.514 4.740 -0.007 0.000 0.184 15 N C -0.447 175.041 175.510 -0.036 0.000 1.016 15 N CA 1.187 54.227 53.050 -0.017 0.000 0.872 15 N CB 0.573 39.053 38.487 -0.012 0.000 0.973 15 N HN 0.243 8.612 8.380 -0.018 0.000 0.433 16 Q N -2.982 116.788 119.800 -0.049 0.000 2.260 16 Q HA 0.488 4.954 4.340 -0.088 -0.179 0.242 16 Q C -0.942 175.025 176.000 -0.054 0.000 0.932 16 Q CA -0.536 55.227 55.803 -0.068 0.000 0.891 16 Q CB 1.251 29.944 28.738 -0.074 0.000 1.222 16 Q HN -0.542 7.673 8.270 -0.042 0.029 0.453 17 A N 0.485 123.268 122.820 -0.061 0.000 2.532 17 A HA 0.267 4.557 4.320 -0.050 0.000 0.290 17 A C -2.753 174.794 177.584 -0.062 0.000 1.143 17 A CA -0.720 51.284 52.037 -0.055 0.000 0.728 17 A CB 3.355 22.325 19.000 -0.050 0.000 1.317 17 A HN 0.946 9.051 8.150 -0.074 0.000 0.414 18 K N 0.200 120.563 120.400 -0.062 0.000 2.459 18 K HA 0.506 4.974 4.320 -0.060 -0.184 0.218 18 K C -0.889 175.665 176.600 -0.077 0.000 1.067 18 K CA -1.279 54.970 56.287 -0.063 0.000 1.045 18 K CB 0.140 32.607 32.500 -0.056 0.000 1.623 18 K HN 0.372 8.473 8.250 -0.063 0.111 0.509 19 V N 5.077 124.946 119.914 -0.076 0.000 2.479 19 V HA -0.147 4.059 4.120 -0.128 -0.163 0.281 19 V C -0.654 175.385 176.094 -0.092 0.000 1.031 19 V CA 0.699 62.943 62.300 -0.094 0.000 1.038 19 V CB 0.407 32.192 31.823 -0.063 0.000 0.981 19 V HN 0.225 8.376 8.190 -0.064 0.000 0.478 20 D N 8.702 129.022 120.400 -0.134 0.000 2.344 20 D HA -0.038 4.720 4.640 -0.071 -0.160 0.253 20 D C -0.171 176.081 176.300 -0.081 0.000 1.255 20 D CA -0.512 53.422 54.000 -0.109 0.000 0.894 20 D CB 0.517 41.233 40.800 -0.139 0.000 1.067 20 D HN 0.705 8.959 8.370 -0.195 0.000 0.492 21 V N 6.941 126.840 119.914 -0.025 0.000 2.052 21 V HA -0.024 4.123 4.120 0.044 0.000 0.281 21 V C -0.916 175.204 176.094 0.043 0.000 1.668 21 V CA -0.774 61.539 62.300 0.023 0.000 1.621 21 V CB -1.724 30.115 31.823 0.027 0.000 1.488 21 V HN 0.115 8.289 8.190 -0.026 0.000 0.513 22 C N 0.008 119.341 119.300 0.056 0.000 4.114 22 C HA -0.429 4.085 4.460 0.090 0.000 0.300 22 C C 0.164 175.178 174.990 0.039 0.000 1.423 22 C CA 1.256 60.324 59.018 0.085 0.000 2.034 22 C CB -2.460 25.369 27.740 0.147 0.000 1.299 22 C HN 0.169 8.328 8.230 0.028 0.088 0.727 23 G N -2.309 106.499 108.800 0.012 0.000 3.953 23 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.175 23 G HA3 -0.073 3.875 3.960 -0.020 0.000 0.175 23 G C -1.868 173.029 174.900 -0.004 0.000 0.875 23 G CA 0.573 45.670 45.100 -0.004 0.000 0.908 23 G HN 0.343 9.030 8.290 0.004 -0.395 0.367 24 I N -0.070 120.494 120.570 -0.009 0.000 2.918 24 I HA 0.300 4.463 4.170 -0.010 0.000 0.301 24 I C -2.177 173.926 176.117 -0.023 0.000 1.312 24 I CA -1.963 59.330 61.300 -0.012 0.000 1.007 24 I CB 3.256 41.252 38.000 -0.008 0.000 1.281 24 I HN -0.439 7.788 8.210 -0.008 -0.022 0.440 25 Q N 4.563 124.345 119.800 -0.029 0.000 2.314 25 Q HA 0.104 4.528 4.340 -0.049 -0.112 0.258 25 Q C -0.546 175.434 176.000 -0.033 0.000 0.954 25 Q CA 0.635 56.414 55.803 -0.040 0.000 0.890 25 Q CB 0.824 29.535 28.738 -0.045 0.000 1.210 25 Q HN 0.191 8.446 8.270 -0.024 0.000 0.410 26 R N 2.788 123.266 120.500 -0.037 0.000 2.637 26 R HA 0.299 4.620 4.340 -0.033 0.000 0.291 26 R C -1.813 174.458 176.300 -0.048 0.000 0.963 26 R CA -1.946 54.133 56.100 -0.036 0.000 0.901 26 R CB 2.385 32.670 30.300 -0.025 0.000 1.160 26 R HN 0.736 8.869 8.270 -0.043 0.111 0.457 27 D N 2.309 122.676 120.400 -0.055 0.000 2.383 27 D HA 0.198 4.982 4.640 -0.068 -0.185 0.252 27 D C -0.683 175.561 176.300 -0.094 0.000 1.166 27 D CA 0.921 54.878 54.000 -0.072 0.000 0.879 27 D CB 1.237 41.993 40.800 -0.073 0.000 1.164 27 D HN 0.097 8.437 8.370 -0.050 0.000 0.462 28 V N 4.389 124.240 119.914 -0.105 0.000 2.760 28 V HA 0.241 4.416 4.120 -0.170 -0.157 0.309 28 V C -1.855 174.138 176.094 -0.169 0.000 1.077 28 V CA -2.301 59.920 62.300 -0.131 0.000 0.910 28 V CB 3.709 35.493 31.823 -0.065 0.000 1.008 28 V HN 0.646 8.781 8.190 -0.091 0.000 0.424 29 D N 5.261 125.477 120.400 -0.306 0.000 2.312 29 D HA 0.132 4.801 4.640 -0.209 -0.155 0.252 29 D C -0.099 176.146 176.300 -0.091 0.000 1.150 29 D CA -0.297 53.517 54.000 -0.310 0.000 0.870 29 D CB 1.329 41.659 40.800 -0.783 0.000 1.153 29 D HN 0.384 8.494 8.370 -0.434 0.000 0.457 30 L N 4.738 125.951 121.223 -0.015 0.000 2.700 30 L HA 0.203 4.583 4.340 0.067 0.000 0.234 30 L C 1.323 178.244 176.870 0.085 0.000 1.156 30 L CA -0.491 54.375 54.840 0.044 0.000 0.946 30 L CB -0.496 41.573 42.059 0.017 0.000 1.216 30 L HN 0.626 8.833 8.230 -0.039 0.000 0.493 31 T N 1.776 116.405 114.554 0.125 0.000 2.737 31 T HA -0.328 4.071 4.350 0.080 0.000 0.269 31 T C 1.053 175.818 174.700 0.108 0.000 1.040 31 T CA 4.295 66.469 62.100 0.123 0.000 1.142 31 T CB -0.063 68.910 68.868 0.174 0.000 0.861 31 T HN 0.474 9.141 8.240 0.129 -0.350 0.456 32 L N -2.123 119.181 121.223 0.135 0.000 2.465 32 L HA -0.048 4.328 4.340 0.060 0.000 0.224 32 L C 0.957 177.867 176.870 0.068 0.000 1.145 32 L CA 1.393 56.285 54.840 0.088 0.000 0.834 32 L CB 0.165 42.279 42.059 0.091 0.000 0.944 32 L HN -0.027 8.306 8.230 0.207 0.021 0.451 33 V N -9.977 109.978 119.914 0.068 0.000 3.426 33 V HA 0.327 4.475 4.120 0.046 0.000 0.271 33 V C -0.068 176.051 176.094 0.041 0.000 1.530 33 V CA -0.813 61.518 62.300 0.053 0.000 1.021 33 V CB 2.976 34.834 31.823 0.057 0.000 0.824 33 V HN -0.080 7.987 8.190 0.079 0.170 0.432 34 G N 1.637 110.461 108.800 0.041 0.000 2.750 34 G HA2 -0.369 3.609 3.960 0.030 0.000 0.686 34 G HA3 -0.369 3.606 3.960 0.026 0.000 0.686 34 G C 0.148 175.061 174.900 0.023 0.000 1.395 34 G CA 0.193 45.310 45.100 0.030 0.000 0.918 34 G HN 0.106 8.427 8.290 0.051 0.000 0.594 35 S N 0.739 116.448 115.700 0.014 0.000 2.555 35 S HA -0.171 4.301 4.470 0.005 0.000 0.230 35 S C -0.471 174.132 174.600 0.005 0.000 0.978 35 S CA 1.652 59.855 58.200 0.006 0.000 0.934 35 S CB 0.125 63.324 63.200 -0.001 0.000 0.766 35 S HN 0.434 8.753 8.310 0.014 0.000 0.533 36 C N -2.251 117.055 119.300 0.010 0.000 2.802 36 C HA 0.569 5.158 4.460 0.008 -0.124 0.307 36 C C -1.637 173.362 174.990 0.015 0.000 1.222 36 C CA -1.827 57.197 59.018 0.010 0.000 1.580 36 C CB 4.651 32.396 27.740 0.008 0.000 2.119 36 C HN -0.797 7.365 8.230 0.013 0.076 0.479 37 D N 1.361 121.770 120.400 0.016 0.000 2.363 37 D HA -0.126 4.527 4.640 0.022 0.000 0.240 37 D C 1.408 177.718 176.300 0.016 0.000 1.236 37 D CA 0.556 54.567 54.000 0.018 0.000 0.927 37 D CB 1.599 42.410 40.800 0.019 0.000 1.150 37 D HN 0.498 8.876 8.370 0.014 0.000 0.458 38 E N 2.798 123.008 120.200 0.016 0.000 2.130 38 E HA -0.354 4.005 4.350 0.014 0.000 0.196 38 E C 0.746 177.353 176.600 0.012 0.000 0.998 38 E CA 2.739 59.148 56.400 0.014 0.000 0.806 38 E CB -0.079 29.629 29.700 0.014 0.000 0.738 38 E HN 0.362 8.733 8.360 0.018 0.000 0.459 39 N N -2.614 116.093 118.700 0.012 0.000 2.370 39 N HA -0.059 4.686 4.740 0.009 0.000 0.198 39 N C -0.134 175.381 175.510 0.009 0.000 1.156 39 N CA -0.513 52.544 53.050 0.010 0.000 0.839 39 N CB 0.436 38.929 38.487 0.010 0.000 0.989 39 N HN -0.458 8.237 8.380 0.013 -0.306 0.468 40 G N -1.181 107.625 108.800 0.009 0.000 2.159 40 G HA2 -0.459 3.506 3.960 0.008 0.000 0.256 40 G HA3 -0.459 3.506 3.960 0.007 0.000 0.256 40 G C -0.761 174.143 174.900 0.007 0.000 0.977 40 G CA 0.059 45.164 45.100 0.008 0.000 0.652 40 G HN 0.053 8.150 8.290 0.011 0.200 0.531 41 Q N 0.912 120.717 119.800 0.009 0.000 2.313 41 Q HA 0.150 4.494 4.340 0.006 0.000 0.266 41 Q C -1.833 174.171 176.000 0.007 0.000 0.989 41 Q CA -2.033 53.775 55.803 0.008 0.000 0.890 41 Q CB -0.165 28.579 28.738 0.011 0.000 1.200 41 Q HN -0.273 7.948 8.270 0.010 0.055 0.396 42 P HA 0.002 4.547 4.420 -0.000 -0.125 0.271 42 P C -0.446 176.853 177.300 -0.002 0.000 1.216 42 P CA 0.035 63.134 63.100 -0.001 0.000 0.776 42 P CB 0.757 32.453 31.700 -0.006 0.000 0.881 43 R N 1.180 121.678 120.500 -0.003 0.000 2.346 43 R HA -0.154 4.191 4.340 0.009 0.000 0.199 43 R C 0.129 176.417 176.300 -0.020 0.000 1.015 43 R CA 0.659 56.758 56.100 -0.002 0.000 1.058 43 R CB -0.465 29.837 30.300 0.004 0.000 0.921 43 R HN 0.048 8.316 8.270 -0.003 0.000 0.475 44 V N -1.865 118.032 119.914 -0.028 0.000 2.584 44 V HA -0.448 3.817 4.120 -0.070 -0.187 0.303 44 V C 1.408 177.473 176.094 -0.048 0.000 1.035 44 V CA 2.243 64.513 62.300 -0.048 0.000 1.172 44 V CB -0.931 30.869 31.823 -0.039 0.000 0.896 44 V HN -0.555 7.521 8.190 -0.020 0.103 0.486 45 G N 5.895 114.638 108.800 -0.096 0.000 2.234 45 G HA2 -0.427 3.439 3.960 -0.155 0.000 0.235 45 G HA3 -0.427 3.516 3.960 -0.027 0.000 0.235 45 G C -0.892 173.966 174.900 -0.070 0.000 0.997 45 G CA -0.306 44.738 45.100 -0.093 0.000 0.623 45 G HN 0.936 9.034 8.290 -0.139 0.108 0.514 46 Q N 0.382 120.168 119.800 -0.024 0.000 2.471 46 Q HA -0.136 4.340 4.340 0.227 0.000 0.223 46 Q C -0.607 175.393 176.000 -0.001 0.000 1.045 46 Q CA 1.054 56.909 55.803 0.086 0.000 0.956 46 Q CB 1.078 29.862 28.738 0.076 0.000 1.249 46 Q HN -0.351 7.822 8.270 -0.039 0.074 0.549 47 W N -2.577 118.729 121.300 0.011 0.000 2.736 47 W HA 0.641 5.431 4.660 0.012 -0.123 0.355 47 W C -0.507 176.022 176.519 0.016 0.000 1.102 47 W CA -1.015 56.337 57.345 0.012 0.000 1.164 47 W CB 3.485 32.951 29.460 0.010 0.000 1.422 47 W HN -0.039 8.380 8.180 0.400 0.000 0.572 48 V N -1.720 118.344 119.914 0.250 0.000 3.077 48 V HA 0.623 4.985 4.120 0.143 -0.156 0.299 48 V C -2.431 173.753 176.094 0.150 0.000 1.276 48 V CA -2.171 60.220 62.300 0.152 0.000 0.993 48 V CB 3.952 35.828 31.823 0.088 0.000 1.076 48 V HN 0.927 9.290 8.190 0.288 0.000 0.434 49 L N 6.146 127.442 121.223 0.122 0.000 2.325 49 L HA 0.236 4.644 4.340 0.112 0.000 0.284 49 L C -0.803 176.141 176.870 0.123 0.000 1.089 49 L CA -0.345 54.560 54.840 0.109 0.000 0.836 49 L CB -0.275 41.831 42.059 0.078 0.000 1.184 49 L HN 0.602 8.898 8.230 0.111 0.000 0.444 50 V N 4.516 124.504 119.914 0.123 0.000 2.488 50 V HA 0.080 4.442 4.120 0.138 -0.159 0.277 50 V C -1.246 174.972 176.094 0.206 0.000 1.046 50 V CA 0.129 62.510 62.300 0.136 0.000 0.986 50 V CB 0.582 32.460 31.823 0.091 0.000 0.989 50 V HN 0.326 8.585 8.190 0.115 0.000 0.475 51 H N 7.806 126.935 119.070 0.098 0.000 2.856 51 H HA 0.462 5.171 4.556 0.075 -0.108 0.355 51 H C 0.515 175.926 175.328 0.139 0.000 1.079 51 H CA -1.540 54.565 56.048 0.095 0.000 1.240 51 H CB 2.995 32.803 29.762 0.077 0.000 1.701 51 H HN 0.692 9.127 8.280 0.260 0.000 0.527 52 V N 3.767 123.629 119.914 -0.087 0.000 4.614 52 V HA -0.470 3.630 4.120 -0.034 0.000 0.246 52 V C -0.563 175.596 176.094 0.108 0.000 0.564 52 V CA 1.475 63.734 62.300 -0.068 0.000 0.790 52 V CB -1.406 30.272 31.823 -0.242 0.000 0.747 52 V HN 0.545 8.744 8.190 0.016 0.000 1.119 53 G N -4.936 103.908 108.800 0.073 0.000 2.157 53 G HA2 -0.419 3.509 3.960 -0.053 0.000 0.248 53 G HA3 -0.419 3.480 3.960 -0.101 0.000 0.248 53 G C -1.166 173.632 174.900 -0.171 0.000 0.979 53 G CA 0.029 45.102 45.100 -0.046 0.000 0.650 53 G HN 0.069 8.373 8.290 0.073 0.029 0.529 54 F N -0.327 119.621 119.950 -0.003 0.000 2.561 54 F HA 0.620 5.323 4.527 0.006 -0.172 0.321 54 F C -1.727 174.096 175.800 0.038 0.000 1.065 54 F CA -2.401 55.605 58.000 0.010 0.000 0.934 54 F CB 3.792 42.793 39.000 0.001 0.000 1.215 54 F HN -0.234 8.080 8.300 0.304 0.168 0.471 55 A N 2.006 124.961 122.820 0.225 0.000 2.475 55 A HA 0.097 4.618 4.320 0.134 -0.121 0.293 55 A C -1.423 176.266 177.584 0.173 0.000 1.252 55 A CA 0.138 52.271 52.037 0.159 0.000 0.920 55 A CB -0.488 18.580 19.000 0.112 0.000 1.125 55 A HN 0.264 8.548 8.150 0.223 0.000 0.528 56 M N 6.423 126.123 119.600 0.167 0.000 2.123 56 M HA -0.228 4.335 4.480 0.139 0.000 0.263 56 M C -0.113 176.243 176.300 0.094 0.000 1.069 56 M CA 2.542 57.926 55.300 0.141 0.000 1.133 56 M CB 1.057 33.751 32.600 0.157 0.000 1.356 56 M HN 0.651 9.042 8.290 0.170 0.000 0.415 57 S N -3.883 111.869 115.700 0.087 0.000 2.543 57 S HA 0.128 4.635 4.470 0.063 0.000 0.271 57 S C -2.465 172.183 174.600 0.079 0.000 1.148 57 S CA -0.814 57.427 58.200 0.069 0.000 0.914 57 S CB 2.706 65.937 63.200 0.052 0.000 1.096 57 S HN -0.782 7.586 8.310 0.098 0.000 0.471 58 V N 5.673 125.630 119.914 0.073 0.000 2.583 58 V HA 0.212 4.510 4.120 0.099 -0.118 0.287 58 V C -1.096 175.048 176.094 0.083 0.000 1.051 58 V CA -0.971 61.379 62.300 0.083 0.000 1.010 58 V CB 0.608 32.472 31.823 0.069 0.000 0.988 58 V HN 0.330 8.558 8.190 0.063 0.000 0.478 59 I N 1.912 122.549 120.570 0.112 0.000 3.095 59 I HA 0.512 4.719 4.170 0.062 0.000 0.310 59 I C -2.058 174.129 176.117 0.116 0.000 1.196 59 I CA -1.857 59.498 61.300 0.092 0.000 0.985 59 I CB 3.833 41.878 38.000 0.075 0.000 1.250 59 I HN 0.769 8.956 8.210 0.152 0.114 0.446 60 N N 1.696 120.426 118.700 0.050 0.000 2.381 60 N HA 0.002 4.793 4.740 0.086 0.000 0.254 60 N C 0.783 176.230 175.510 -0.105 0.000 1.264 60 N CA 0.395 53.459 53.050 0.023 0.000 0.942 60 N CB 1.151 39.631 38.487 -0.012 0.000 1.190 60 N HN 0.335 9.138 8.380 0.022 -0.410 0.495 61 E N 1.062 121.145 120.200 -0.196 0.000 2.085 61 E HA -0.331 3.156 4.350 -1.437 0.000 0.194 61 E C 1.858 178.149 176.600 -0.515 0.000 0.994 61 E CA 4.237 60.263 56.400 -0.622 0.000 0.801 61 E CB -0.505 29.001 29.700 -0.323 0.000 0.743 61 E HN 0.661 8.996 8.360 -0.042 0.000 0.453 62 A N -1.357 121.304 122.820 -0.265 0.000 1.930 62 A HA -0.168 4.020 4.320 -0.219 0.000 0.217 62 A C 2.294 179.766 177.584 -0.187 0.000 1.175 62 A CA 3.110 55.026 52.037 -0.201 0.000 0.627 62 A CB -0.988 17.941 19.000 -0.118 0.000 0.815 62 A HN 0.212 8.252 8.150 -0.183 0.000 0.443 63 E N -0.824 119.282 120.200 -0.156 0.000 2.072 63 E HA -0.369 3.927 4.350 -0.090 0.000 0.191 63 E C 2.329 178.847 176.600 -0.136 0.000 0.985 63 E CA 2.966 59.300 56.400 -0.110 0.000 0.801 63 E CB -0.312 29.353 29.700 -0.059 0.000 0.750 63 E HN -0.496 7.776 8.360 -0.147 0.000 0.452 64 A N 0.208 122.899 122.820 -0.214 0.000 1.877 64 A HA -0.281 3.997 4.320 -0.069 0.000 0.216 64 A C 1.867 179.284 177.584 -0.278 0.000 1.186 64 A CA 3.331 55.234 52.037 -0.223 0.000 0.620 64 A CB -0.842 17.944 19.000 -0.357 0.000 0.822 64 A HN 0.172 8.164 8.150 -0.263 0.000 0.443 65 R N -1.744 118.513 120.500 -0.405 0.000 2.083 65 R HA -0.352 3.810 4.340 -0.296 0.000 0.237 65 R C 1.853 178.049 176.300 -0.174 0.000 1.137 65 R CA 2.910 58.828 56.100 -0.303 0.000 0.951 65 R CB -0.611 29.496 30.300 -0.321 0.000 0.851 65 R HN 0.255 8.103 8.270 -0.525 0.107 0.434 66 D N -1.845 118.465 120.400 -0.149 0.000 2.117 66 D HA -0.187 4.396 4.640 -0.095 0.000 0.197 66 D C 2.083 178.333 176.300 -0.082 0.000 0.987 66 D CA 3.545 57.484 54.000 -0.102 0.000 0.829 66 D CB 0.077 40.825 40.800 -0.087 0.000 0.961 66 D HN 0.025 8.293 8.370 -0.171 0.000 0.460 67 T N 3.023 117.531 114.554 -0.076 0.000 2.746 67 T HA -0.385 3.939 4.350 -0.044 0.000 0.267 67 T C 2.198 176.873 174.700 -0.042 0.000 1.039 67 T CA 4.709 66.780 62.100 -0.048 0.000 1.142 67 T CB 0.017 68.868 68.868 -0.028 0.000 0.866 67 T HN -0.128 8.057 8.240 -0.092 0.000 0.444 68 L N 0.853 122.047 121.223 -0.049 0.000 2.056 68 L HA -0.441 3.898 4.340 -0.001 0.000 0.207 68 L C 1.612 178.441 176.870 -0.069 0.000 1.078 68 L CA 3.328 58.148 54.840 -0.033 0.000 0.749 68 L CB -0.335 41.710 42.059 -0.024 0.000 0.901 68 L HN 0.331 8.411 8.230 -0.073 0.106 0.433 69 D N -0.845 119.504 120.400 -0.084 0.000 2.117 69 D HA -0.324 4.253 4.640 -0.105 0.000 0.197 69 D C 1.963 178.200 176.300 -0.106 0.000 0.987 69 D CA 3.490 57.432 54.000 -0.096 0.000 0.829 69 D CB 0.109 40.858 40.800 -0.086 0.000 0.961 69 D HN -0.061 8.256 8.370 -0.087 0.000 0.460 70 A N -1.097 121.672 122.820 -0.085 0.000 1.873 70 A HA -0.174 4.097 4.320 -0.081 0.000 0.215 70 A C 2.473 180.001 177.584 -0.093 0.000 1.186 70 A CA 2.740 54.730 52.037 -0.078 0.000 0.616 70 A CB -0.509 18.458 19.000 -0.055 0.000 0.823 70 A HN -0.355 7.750 8.150 -0.074 0.000 0.442 71 L N -0.962 120.216 121.223 -0.075 0.000 2.046 71 L HA -0.328 4.004 4.340 -0.014 0.000 0.208 71 L C 2.002 178.767 176.870 -0.174 0.000 1.077 71 L CA 2.803 57.616 54.840 -0.045 0.000 0.747 71 L CB 0.139 42.211 42.059 0.021 0.000 0.896 71 L HN 0.159 8.246 8.230 -0.058 0.108 0.432 72 Q N -3.209 116.392 119.800 -0.331 0.000 2.369 72 Q HA -0.339 3.033 4.340 -1.614 0.000 0.206 72 Q C 1.648 177.113 176.000 -0.892 0.000 0.963 72 Q CA 2.377 57.657 55.803 -0.872 0.000 0.894 72 Q CB -0.727 27.702 28.738 -0.515 0.000 0.965 72 Q HN 0.203 8.350 8.270 -0.204 0.000 0.475 73 N N 1.132 119.577 118.700 -0.426 0.000 2.205 73 N HA -0.251 4.336 4.740 -0.254 0.000 0.186 73 N C 1.448 176.815 175.510 -0.238 0.000 1.015 73 N CA 3.083 55.970 53.050 -0.273 0.000 0.862 73 N CB -0.039 38.357 38.487 -0.152 0.000 0.986 73 N HN -0.546 7.497 8.380 -0.302 0.156 0.429 74 M N -1.979 117.490 119.600 -0.219 0.000 2.460 74 M HA -0.228 4.248 4.480 -0.007 0.000 0.263 74 M C 1.130 177.483 176.300 0.088 0.000 1.071 74 M CA 2.395 57.684 55.300 -0.018 0.000 1.096 74 M CB -0.000 32.670 32.600 0.118 0.000 1.408 74 M HN -0.477 7.642 8.290 -0.253 0.019 0.463 75 F N -8.229 111.719 119.950 -0.003 0.000 2.938 75 F HA 0.345 4.871 4.527 -0.000 0.000 0.370 75 F C 0.804 176.603 175.800 -0.002 0.000 0.981 75 F CA -0.688 57.310 58.000 -0.002 0.000 1.108 75 F CB 0.276 39.274 39.000 -0.003 0.000 1.086 75 F HN -0.159 7.570 8.300 -0.693 0.155 0.569 76 D N 2.205 122.457 120.400 -0.246 0.000 2.263 76 D HA -0.251 4.388 4.640 -0.002 0.000 0.208 76 D C 1.333 177.611 176.300 -0.035 0.000 0.971 76 D CA 2.920 56.849 54.000 -0.119 0.000 0.867 76 D CB 0.401 41.064 40.800 -0.228 0.000 0.929 76 D HN 0.294 8.255 8.370 -0.681 0.000 0.492 77 V N -6.588 113.306 119.914 -0.034 0.000 3.241 77 V HA -0.133 3.979 4.120 -0.014 0.000 0.269 77 V C 0.358 176.468 176.094 0.026 0.000 1.151 77 V CA 0.975 63.272 62.300 -0.006 0.000 1.158 77 V CB -0.274 31.543 31.823 -0.010 0.000 0.764 77 V HN -0.525 7.585 8.190 -0.064 0.042 0.508 78 E N -0.737 119.496 120.200 0.055 0.000 2.393 78 E HA 0.431 4.809 4.350 0.047 0.000 0.273 78 E C -1.826 174.820 176.600 0.078 0.000 0.918 78 E CA -3.535 52.903 56.400 0.063 0.000 0.773 78 E CB 1.843 31.586 29.700 0.072 0.000 1.275 78 E HN -0.428 7.801 8.360 0.072 0.174 0.451 79 P HA -0.141 4.328 4.420 0.082 0.000 0.234 79 P C 0.387 177.737 177.300 0.084 0.000 1.167 79 P CA 1.588 64.733 63.100 0.075 0.000 0.763 79 P CB 0.257 31.994 31.700 0.062 0.000 0.835 80 D N -0.775 119.674 120.400 0.081 0.000 2.228 80 D HA -0.347 4.322 4.640 0.048 0.000 0.203 80 D C 1.593 177.941 176.300 0.080 0.000 0.988 80 D CA 3.280 57.321 54.000 0.069 0.000 0.864 80 D CB -0.407 40.432 40.800 0.064 0.000 0.928 80 D HN 0.129 8.479 8.370 0.080 0.068 0.469 81 V N -0.849 119.159 119.914 0.157 0.000 2.392 81 V HA -0.419 3.849 4.120 0.247 0.000 0.249 81 V C 1.332 177.464 176.094 0.063 0.000 1.059 81 V CA 3.216 65.634 62.300 0.196 0.000 1.051 81 V CB -0.241 31.728 31.823 0.244 0.000 0.658 81 V HN -0.456 7.812 8.190 0.166 0.022 0.455 82 G N -1.964 106.884 108.800 0.081 0.000 2.396 82 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.214 82 G HA3 -0.279 3.816 3.960 0.226 0.000 0.214 82 G C 0.262 175.239 174.900 0.128 0.000 1.166 82 G CA 1.748 46.919 45.100 0.117 0.000 0.793 82 G HN -0.120 8.100 8.290 0.105 0.133 0.533 83 A N 2.285 125.163 122.820 0.097 0.000 1.908 83 A HA -0.229 4.157 4.320 0.110 0.000 0.218 83 A C 1.440 179.036 177.584 0.019 0.000 1.181 83 A CA 2.824 54.904 52.037 0.071 0.000 0.627 83 A CB -0.650 18.376 19.000 0.044 0.000 0.818 83 A HN -0.529 7.674 8.150 0.088 0.000 0.445 84 L N -1.374 119.829 121.223 -0.034 0.000 1.976 84 L HA -0.247 4.196 4.340 -0.081 -0.151 0.209 84 L C 2.415 179.222 176.870 -0.105 0.000 1.071 84 L CA 2.841 57.628 54.840 -0.089 0.000 0.746 84 L CB -0.261 41.699 42.059 -0.165 0.000 0.890 84 L HN -0.133 8.083 8.230 -0.023 0.000 0.432 85 L N -0.423 120.691 121.223 -0.182 0.000 2.012 85 L HA -0.350 3.857 4.340 -0.222 0.000 0.210 85 L C 1.451 178.109 176.870 -0.354 0.000 1.073 85 L CA 3.154 57.787 54.840 -0.346 0.000 0.748 85 L CB 0.001 41.696 42.059 -0.607 0.000 0.891 85 L HN 0.112 8.143 8.230 -0.152 0.108 0.431 86 Y N -4.328 115.982 120.300 0.017 0.000 2.468 86 Y HA 0.107 4.665 4.550 0.012 0.000 0.268 86 Y C 0.628 176.531 175.900 0.004 0.000 1.177 86 Y CA -0.717 57.390 58.100 0.012 0.000 1.265 86 Y CB -0.905 37.563 38.460 0.014 0.000 1.103 86 Y HN 0.108 8.281 8.280 -0.178 0.000 0.522 87 G N -0.196 108.652 108.800 0.081 0.000 2.557 87 G HA2 0.249 4.246 3.960 0.063 0.000 0.302 87 G HA3 0.249 4.329 3.960 0.025 -0.105 0.302 87 G C -1.600 173.314 174.900 0.023 0.000 1.311 87 G CA -1.164 43.964 45.100 0.047 0.000 1.030 87 G HN -0.513 7.592 8.290 0.020 0.197 0.509 88 E N -2.244 117.963 120.200 0.012 0.000 2.624 88 E HA 0.062 4.415 4.350 0.004 0.000 0.210 88 E C 0.420 177.015 176.600 -0.008 0.000 0.997 88 E CA 0.136 56.539 56.400 0.004 0.000 0.999 88 E CB -0.062 29.643 29.700 0.009 0.000 1.040 88 E HN 0.339 8.707 8.360 0.013 0.000 0.469 89 E N -0.926 119.264 120.200 -0.017 0.000 2.526 89 E HA -0.268 4.070 4.350 -0.021 0.000 0.198 89 E C -0.723 175.857 176.600 -0.033 0.000 1.091 89 E CA 1.034 57.417 56.400 -0.027 0.000 0.880 89 E CB -0.227 29.450 29.700 -0.037 0.000 0.873 89 E HN 0.450 8.731 8.360 -0.017 0.069 0.527 90 K N 0.000 120.383 120.400 -0.029 0.000 2.780 90 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 90 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 90 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 90 K HN 0.000 8.120 8.250 -0.022 0.117 0.543