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 1a1z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPFLVLLHS VSSSLSSSEL TELKGLCLGR VGKRKLERVQ SGLDLFSMLL DATA SEQUENCE EQNDLEPGHT ELLRELLASL RRHDLLRRVD DFE 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 4.494 4.480 0.023 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 D N 3.599 124.011 120.400 0.019 0.000 2.364 2 D HA 0.067 4.722 4.640 0.026 0.000 0.236 2 D C 0.441 176.733 176.300 -0.013 0.000 1.221 2 D CA -0.236 53.774 54.000 0.017 0.000 0.891 2 D CB 1.274 42.089 40.800 0.024 0.000 1.190 2 D HN -0.054 8.331 8.370 0.024 0.000 0.449 3 P HA -0.079 4.297 4.420 -0.074 0.000 0.215 3 P C 0.819 177.894 177.300 -0.375 0.000 1.157 3 P CA 2.038 65.060 63.100 -0.130 0.000 0.856 3 P CB 0.369 32.060 31.700 -0.014 0.000 0.786 4 F N -2.358 117.231 119.950 -0.602 0.000 2.250 4 F HA -0.316 3.621 4.527 -0.984 0.000 0.301 4 F C 1.739 177.343 175.800 -0.326 0.000 1.077 4 F CA 3.289 60.896 58.000 -0.655 0.000 1.348 4 F CB -0.175 38.535 39.000 -0.484 0.000 1.040 4 F HN 0.007 8.187 8.300 -0.201 0.000 0.509 5 L N -1.957 119.262 121.223 -0.006 0.000 2.068 5 L HA -0.321 4.074 4.340 0.091 0.000 0.204 5 L C 1.530 178.408 176.870 0.013 0.000 1.076 5 L CA 2.925 57.790 54.840 0.042 0.000 0.753 5 L CB -0.270 41.825 42.059 0.060 0.000 0.910 5 L HN -0.426 7.659 8.230 -0.016 0.136 0.439 6 V N -1.387 118.508 119.914 -0.031 0.000 2.453 6 V HA -0.419 3.715 4.120 0.023 0.000 0.252 6 V C 1.939 178.010 176.094 -0.039 0.000 1.068 6 V CA 4.194 66.481 62.300 -0.021 0.000 1.070 6 V CB -0.109 31.686 31.823 -0.047 0.000 0.664 6 V HN -0.576 7.583 8.190 -0.051 0.000 0.461 7 L N -0.691 120.439 121.223 -0.155 0.000 2.131 7 L HA -0.133 4.137 4.340 -0.116 0.000 0.206 7 L C 1.032 177.822 176.870 -0.135 0.000 1.087 7 L CA 2.867 57.588 54.840 -0.197 0.000 0.767 7 L CB -0.050 41.746 42.059 -0.438 0.000 0.917 7 L HN -0.674 7.390 8.230 -0.233 0.025 0.441 8 L N -2.547 118.607 121.223 -0.115 0.000 2.362 8 L HA -0.443 3.825 4.340 -0.121 0.000 0.219 8 L C 2.254 179.183 176.870 0.099 0.000 1.134 8 L CA 2.815 57.636 54.840 -0.033 0.000 0.807 8 L CB -0.753 41.318 42.059 0.020 0.000 0.927 8 L HN -0.549 7.500 8.230 -0.133 0.102 0.447 9 H N -0.901 118.185 119.070 0.027 0.000 2.462 9 H HA -0.180 4.423 4.556 0.078 0.000 0.292 9 H C 1.669 177.016 175.328 0.031 0.000 1.049 9 H CA 3.217 59.291 56.048 0.044 0.000 1.334 9 H CB 0.231 30.005 29.762 0.020 0.000 1.404 9 H HN -0.314 7.906 8.280 0.159 0.156 0.544 10 S N -1.274 114.517 115.700 0.152 0.000 2.371 10 S HA -0.085 4.462 4.470 0.127 0.000 0.219 10 S C 2.210 176.844 174.600 0.057 0.000 1.040 10 S CA 2.970 61.227 58.200 0.095 0.000 0.958 10 S CB 0.748 63.977 63.200 0.049 0.000 0.860 10 S HN -0.584 7.663 8.310 0.113 0.130 0.487 11 V N 0.365 120.298 119.914 0.032 0.000 2.490 11 V HA -0.331 3.807 4.120 0.029 0.000 0.250 11 V C 0.892 177.037 176.094 0.084 0.000 1.061 11 V CA 2.621 64.941 62.300 0.034 0.000 1.064 11 V CB -1.321 30.496 31.823 -0.011 0.000 0.670 11 V HN -0.469 7.726 8.190 0.009 0.000 0.461 12 S N -0.424 115.347 115.700 0.118 0.000 2.400 12 S HA -0.400 4.226 4.470 0.260 0.000 0.232 12 S C 2.083 176.713 174.600 0.049 0.000 1.025 12 S CA 3.436 61.723 58.200 0.145 0.000 0.993 12 S CB -0.915 62.338 63.200 0.088 0.000 0.808 12 S HN -0.316 8.030 8.310 0.099 0.024 0.478 13 S N 0.184 115.902 115.700 0.031 0.000 2.428 13 S HA -0.116 4.356 4.470 0.003 0.000 0.230 13 S C 1.415 176.032 174.600 0.028 0.000 1.014 13 S CA 2.204 60.416 58.200 0.020 0.000 0.957 13 S CB 0.025 63.245 63.200 0.032 0.000 0.784 13 S HN -0.422 7.790 8.310 0.039 0.121 0.499 14 S N 1.467 117.190 115.700 0.039 0.000 2.461 14 S HA -0.164 4.324 4.470 0.029 0.000 0.228 14 S C 1.310 175.934 174.600 0.040 0.000 1.005 14 S CA 2.334 60.555 58.200 0.036 0.000 0.942 14 S CB 0.066 63.288 63.200 0.037 0.000 0.776 14 S HN -0.569 7.638 8.310 0.046 0.131 0.514 15 L N -1.432 119.823 121.223 0.053 0.000 1.961 15 L HA -0.263 4.113 4.340 0.060 0.000 0.210 15 L C 0.784 177.670 176.870 0.026 0.000 1.072 15 L CA 2.041 56.914 54.840 0.055 0.000 0.749 15 L CB 0.128 42.235 42.059 0.080 0.000 0.889 15 L HN -0.825 7.302 8.230 0.063 0.141 0.432 16 S N -4.106 111.601 115.700 0.011 0.000 3.585 16 S HA -0.394 4.071 4.470 -0.008 0.000 0.638 16 S C 0.134 174.730 174.600 -0.007 0.000 2.340 16 S CA 0.211 58.410 58.200 -0.001 0.000 2.517 16 S CB 0.049 63.252 63.200 0.006 0.000 0.329 16 S HN -0.774 7.542 8.310 0.010 0.000 1.795 17 S N 0.438 116.133 115.700 -0.009 0.000 2.469 17 S HA -0.366 4.092 4.470 -0.020 0.000 0.238 17 S C 1.726 176.323 174.600 -0.005 0.000 0.998 17 S CA 2.582 60.774 58.200 -0.012 0.000 0.957 17 S CB -0.213 62.981 63.200 -0.010 0.000 0.764 17 S HN 0.361 8.667 8.310 -0.007 0.000 0.514 18 S N 2.428 118.130 115.700 0.003 0.000 2.335 18 S HA -0.350 4.125 4.470 0.008 0.000 0.216 18 S C 1.355 175.963 174.600 0.013 0.000 1.032 18 S CA 3.729 61.935 58.200 0.010 0.000 1.000 18 S CB -0.214 62.995 63.200 0.016 0.000 0.928 18 S HN -0.226 8.036 8.310 0.005 0.050 0.434 19 E N 1.733 121.945 120.200 0.020 0.000 2.058 19 E HA -0.361 4.011 4.350 0.036 0.000 0.194 19 E C 2.236 178.845 176.600 0.015 0.000 0.997 19 E CA 3.013 59.432 56.400 0.032 0.000 0.801 19 E CB 0.102 29.836 29.700 0.058 0.000 0.746 19 E HN -0.767 7.606 8.360 0.022 0.000 0.450 20 L N -2.833 118.385 121.223 -0.007 0.000 2.129 20 L HA -0.335 3.977 4.340 -0.046 0.000 0.212 20 L C 2.308 179.167 176.870 -0.019 0.000 1.087 20 L CA 3.485 58.306 54.840 -0.032 0.000 0.757 20 L CB -0.204 41.824 42.059 -0.051 0.000 0.896 20 L HN -0.462 7.763 8.230 -0.008 0.000 0.434 21 T N 0.118 114.667 114.554 -0.009 0.000 2.668 21 T HA -0.359 3.985 4.350 -0.010 0.000 0.262 21 T C 1.555 176.256 174.700 0.001 0.000 1.045 21 T CA 4.397 66.494 62.100 -0.005 0.000 1.152 21 T CB -0.543 68.324 68.868 -0.001 0.000 0.864 21 T HN -0.426 7.683 8.240 -0.005 0.128 0.419 22 E N 1.988 122.193 120.200 0.008 0.000 2.001 22 E HA -0.262 4.094 4.350 0.011 0.000 0.195 22 E C 2.177 178.786 176.600 0.015 0.000 1.002 22 E CA 2.613 59.022 56.400 0.013 0.000 0.819 22 E CB -0.603 29.110 29.700 0.020 0.000 0.769 22 E HN -0.728 7.638 8.360 0.011 0.000 0.454 23 L N -1.492 119.744 121.223 0.021 0.000 2.197 23 L HA -0.390 3.969 4.340 0.032 0.000 0.215 23 L C 2.323 179.198 176.870 0.009 0.000 1.095 23 L CA 3.272 58.128 54.840 0.026 0.000 0.764 23 L CB -0.449 41.638 42.059 0.045 0.000 0.897 23 L HN -0.326 7.920 8.230 0.026 0.000 0.436 24 K N -0.608 119.790 120.400 -0.003 0.000 2.007 24 K HA -0.282 4.028 4.320 -0.017 0.000 0.206 24 K C 2.203 178.800 176.600 -0.005 0.000 1.047 24 K CA 3.298 59.578 56.287 -0.011 0.000 0.937 24 K CB -0.441 32.048 32.500 -0.018 0.000 0.718 24 K HN -0.567 7.541 8.250 -0.002 0.140 0.438 25 G N -1.188 107.611 108.800 -0.001 0.000 2.459 25 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.217 25 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 25 G C 2.098 177.000 174.900 0.003 0.000 1.183 25 G CA 1.940 47.041 45.100 0.000 0.000 0.776 25 G HN -0.514 7.775 8.290 -0.001 0.000 0.552 26 L N -0.224 121.003 121.223 0.007 0.000 2.265 26 L HA -0.213 4.132 4.340 0.008 0.000 0.215 26 L C 0.894 177.770 176.870 0.008 0.000 1.117 26 L CA 2.336 57.182 54.840 0.009 0.000 0.782 26 L CB 0.133 42.200 42.059 0.015 0.000 0.914 26 L HN -0.468 7.768 8.230 0.009 0.000 0.441 27 C N -2.751 116.553 119.300 0.006 0.000 2.446 27 C HA -0.249 4.216 4.460 0.008 0.000 0.279 27 C C 1.869 176.858 174.990 -0.001 0.000 1.366 27 C CA 2.914 61.934 59.018 0.004 0.000 1.763 27 C CB -0.149 27.590 27.740 -0.001 0.000 1.929 27 C HN -0.468 7.599 8.230 0.005 0.166 0.509 28 L N 0.044 121.266 121.223 -0.002 0.000 2.043 28 L HA -0.269 4.068 4.340 -0.006 0.000 0.212 28 L C 0.786 177.655 176.870 -0.002 0.000 1.075 28 L CA 2.589 57.426 54.840 -0.003 0.000 0.752 28 L CB -0.441 41.617 42.059 -0.003 0.000 0.891 28 L HN -0.740 7.362 8.230 -0.001 0.127 0.432 29 G N -6.511 102.289 108.800 0.000 0.000 4.294 29 G HA2 0.040 4.000 3.960 -0.000 0.000 0.301 29 G HA3 0.040 4.001 3.960 0.002 0.000 0.301 29 G C -1.172 173.729 174.900 0.002 0.000 1.321 29 G CA -0.296 44.804 45.100 0.001 0.000 1.190 29 G HN -0.547 7.743 8.290 0.002 0.001 0.600 30 R N -1.593 118.908 120.500 0.002 0.000 4.933 30 R HA 0.110 4.452 4.340 0.002 0.000 0.075 30 R C -0.447 175.854 176.300 0.001 0.000 0.685 30 R CA 0.419 56.521 56.100 0.003 0.000 1.394 30 R CB 1.072 31.376 30.300 0.008 0.000 1.458 30 R HN -0.171 8.023 8.270 0.000 0.076 0.400 31 V N -1.299 118.616 119.914 0.002 0.000 2.284 31 V HA -0.012 4.107 4.120 -0.001 0.000 0.236 31 V C 0.401 176.491 176.094 -0.005 0.000 1.044 31 V CA 0.295 62.595 62.300 -0.001 0.000 1.019 31 V CB 1.075 32.899 31.823 0.002 0.000 0.657 31 V HN -0.203 7.896 8.190 0.003 0.093 0.465 32 G N -3.806 104.990 108.800 -0.007 0.000 2.270 32 G HA2 0.045 4.000 3.960 -0.007 0.000 0.295 32 G HA3 0.045 3.999 3.960 -0.010 0.000 0.295 32 G C -1.153 173.740 174.900 -0.011 0.000 1.732 32 G CA -0.384 44.711 45.100 -0.009 0.000 0.909 32 G HN -0.803 7.483 8.290 -0.007 0.000 0.730 33 K N 4.841 125.235 120.400 -0.010 0.000 2.057 33 K HA -0.393 3.920 4.320 -0.013 0.000 0.206 33 K C 1.397 177.988 176.600 -0.013 0.000 1.050 33 K CA 3.477 59.757 56.287 -0.011 0.000 0.935 33 K CB 0.146 32.640 32.500 -0.009 0.000 0.715 33 K HN 0.492 8.737 8.250 -0.008 0.000 0.439 34 R N -1.778 118.714 120.500 -0.012 0.000 2.105 34 R HA -0.240 4.092 4.340 -0.013 0.000 0.239 34 R C 1.944 178.234 176.300 -0.016 0.000 1.135 34 R CA 3.650 59.742 56.100 -0.013 0.000 0.967 34 R CB -0.592 29.701 30.300 -0.011 0.000 0.861 34 R HN 0.284 8.547 8.270 -0.011 0.000 0.442 35 K N -2.149 118.241 120.400 -0.017 0.000 2.148 35 K HA -0.229 4.079 4.320 -0.020 0.000 0.204 35 K C 2.231 178.815 176.600 -0.027 0.000 1.050 35 K CA 2.974 59.249 56.287 -0.020 0.000 0.942 35 K CB -0.379 32.111 32.500 -0.018 0.000 0.724 35 K HN -0.160 8.073 8.250 -0.015 0.008 0.446 36 L N -1.046 120.161 121.223 -0.026 0.000 2.201 36 L HA -0.325 3.989 4.340 -0.042 0.000 0.212 36 L C 0.797 177.647 176.870 -0.032 0.000 1.105 36 L CA 2.708 57.528 54.840 -0.033 0.000 0.775 36 L CB -0.252 41.790 42.059 -0.027 0.000 0.913 36 L HN -0.510 7.595 8.230 -0.021 0.113 0.440 37 E N -3.434 116.751 120.200 -0.026 0.000 2.209 37 E HA -0.328 4.008 4.350 -0.023 0.000 0.196 37 E C 1.603 178.187 176.600 -0.027 0.000 0.993 37 E CA 2.088 58.474 56.400 -0.023 0.000 0.819 37 E CB 0.009 29.698 29.700 -0.018 0.000 0.745 37 E HN -0.676 7.545 8.360 -0.022 0.126 0.477 38 R N -4.446 116.036 120.500 -0.030 0.000 2.206 38 R HA 0.020 4.342 4.340 -0.029 0.000 0.198 38 R C 0.772 177.045 176.300 -0.045 0.000 0.986 38 R CA 0.084 56.165 56.100 -0.033 0.000 1.029 38 R CB 1.209 31.492 30.300 -0.029 0.000 0.966 38 R HN -0.715 7.403 8.270 -0.029 0.134 0.487 39 V N 1.581 121.463 119.914 -0.054 0.000 2.814 39 V HA -0.271 3.794 4.120 -0.092 0.000 0.307 39 V C -0.556 175.492 176.094 -0.078 0.000 1.089 39 V CA 1.230 63.482 62.300 -0.080 0.000 1.212 39 V CB 0.367 32.136 31.823 -0.089 0.000 0.912 39 V HN -0.651 7.411 8.190 -0.048 0.099 0.497 40 Q N 4.005 123.748 119.800 -0.095 0.000 2.521 40 Q HA 0.182 4.482 4.340 -0.067 0.000 0.215 40 Q C -0.533 175.407 176.000 -0.100 0.000 0.750 40 Q CA 0.135 55.890 55.803 -0.080 0.000 0.945 40 Q CB 2.152 30.852 28.738 -0.063 0.000 1.320 40 Q HN 0.223 8.423 8.270 -0.117 0.000 0.501 41 S N -2.091 113.530 115.700 -0.132 0.000 2.786 41 S HA 0.462 4.857 4.470 -0.124 0.000 0.302 41 S C 0.541 174.983 174.600 -0.263 0.000 1.080 41 S CA -1.399 56.709 58.200 -0.154 0.000 0.925 41 S CB 2.393 65.514 63.200 -0.130 0.000 1.325 41 S HN -0.972 7.479 8.310 -0.135 -0.222 0.576 42 G N 0.109 108.734 108.800 -0.293 0.000 2.411 42 G HA2 0.037 3.547 3.960 -0.750 0.000 0.213 42 G HA3 0.037 3.796 3.960 -0.336 0.000 0.213 42 G C 0.847 175.217 174.900 -0.883 0.000 1.166 42 G CA 1.764 46.508 45.100 -0.594 0.000 0.802 42 G HN 0.415 8.587 8.290 -0.196 0.000 0.533 43 L N -0.042 120.990 121.223 -0.319 0.000 2.353 43 L HA -0.248 4.193 4.340 0.169 0.000 0.220 43 L C 1.386 178.164 176.870 -0.154 0.000 1.133 43 L CA 2.222 57.004 54.840 -0.098 0.000 0.798 43 L CB -0.803 41.221 42.059 -0.058 0.000 0.922 43 L HN -0.302 7.795 8.230 -0.221 0.000 0.445 44 D N -0.554 119.701 120.400 -0.242 0.000 2.085 44 D HA -0.286 4.297 4.640 -0.095 0.000 0.199 44 D C 1.974 178.167 176.300 -0.179 0.000 0.981 44 D CA 4.153 58.054 54.000 -0.164 0.000 0.834 44 D CB -0.457 40.252 40.800 -0.151 0.000 0.992 44 D HN -0.424 7.618 8.370 -0.294 0.152 0.457 45 L N -0.606 120.429 121.223 -0.313 0.000 2.079 45 L HA -0.324 3.947 4.340 -0.115 0.000 0.210 45 L C 1.024 177.864 176.870 -0.050 0.000 1.081 45 L CA 3.170 57.878 54.840 -0.220 0.000 0.752 45 L CB -0.112 41.767 42.059 -0.300 0.000 0.896 45 L HN -0.723 7.255 8.230 -0.420 0.000 0.433 46 F N -3.621 116.323 119.950 -0.010 0.000 2.293 46 F HA -0.191 4.331 4.527 -0.008 0.000 0.300 46 F C 2.525 178.319 175.800 -0.010 0.000 1.086 46 F CA 0.991 58.989 58.000 -0.003 0.000 1.375 46 F CB -1.508 37.504 39.000 0.019 0.000 1.045 46 F HN -0.279 7.607 8.300 -0.669 0.013 0.516 47 S N -0.205 115.577 115.700 0.136 0.000 2.414 47 S HA -0.192 4.331 4.470 0.088 0.000 0.227 47 S C 2.035 176.659 174.600 0.040 0.000 1.022 47 S CA 3.050 61.294 58.200 0.074 0.000 0.958 47 S CB -0.118 63.103 63.200 0.036 0.000 0.797 47 S HN -0.342 7.869 8.310 0.065 0.138 0.493 48 M N 2.213 121.829 119.600 0.026 0.000 2.098 48 M HA -0.360 4.121 4.480 0.003 0.000 0.262 48 M C 1.858 178.166 176.300 0.013 0.000 1.072 48 M CA 4.421 59.727 55.300 0.009 0.000 1.133 48 M CB 0.225 32.822 32.600 -0.006 0.000 1.344 48 M HN -0.588 7.624 8.290 0.019 0.090 0.414 49 L N -1.992 119.250 121.223 0.032 0.000 1.989 49 L HA -0.344 3.994 4.340 -0.002 0.000 0.211 49 L C 2.945 179.808 176.870 -0.012 0.000 1.071 49 L CA 2.658 57.507 54.840 0.014 0.000 0.749 49 L CB -0.565 41.519 42.059 0.041 0.000 0.890 49 L HN -0.477 7.786 8.230 0.056 0.000 0.431 50 L N -2.606 118.617 121.223 0.000 0.000 2.187 50 L HA -0.265 4.300 4.340 -0.063 -0.263 0.213 50 L C 1.604 178.462 176.870 -0.020 0.000 1.100 50 L CA 2.340 57.165 54.840 -0.026 0.000 0.765 50 L CB -0.293 41.765 42.059 -0.001 0.000 0.904 50 L HN -0.589 7.664 8.230 0.039 0.000 0.437 51 E N -2.331 117.865 120.200 -0.007 0.000 2.012 51 E HA -0.278 4.068 4.350 -0.006 0.000 0.197 51 E C 0.443 177.031 176.600 -0.021 0.000 1.007 51 E CA 2.211 58.605 56.400 -0.009 0.000 0.816 51 E CB 0.407 30.104 29.700 -0.005 0.000 0.762 51 E HN -0.752 7.470 8.360 0.004 0.140 0.451 52 Q N -3.376 116.408 119.800 -0.026 0.000 3.429 52 Q HA 0.149 4.463 4.340 -0.044 0.000 0.190 52 Q C -2.125 173.851 176.000 -0.040 0.000 0.807 52 Q CA 0.319 56.101 55.803 -0.035 0.000 0.854 52 Q CB 0.991 29.713 28.738 -0.027 0.000 1.481 52 Q HN -0.585 7.672 8.270 -0.022 0.000 0.463 53 N N 2.128 120.794 118.700 -0.057 0.000 2.636 53 N HA 0.158 4.868 4.740 -0.051 0.000 0.356 53 N C -1.704 173.752 175.510 -0.089 0.000 0.580 53 N CA 0.869 53.885 53.050 -0.057 0.000 1.588 53 N CB 2.661 41.126 38.487 -0.036 0.000 1.421 53 N HN 0.029 8.367 8.380 -0.071 0.000 1.781 54 D N 1.163 121.504 120.400 -0.099 0.000 3.171 54 D HA 0.177 4.683 4.640 -0.223 0.000 0.240 54 D C -2.746 173.471 176.300 -0.139 0.000 1.432 54 D CA 0.599 54.512 54.000 -0.145 0.000 0.892 54 D CB 0.689 41.429 40.800 -0.100 0.000 1.499 54 D HN -0.192 8.131 8.370 -0.078 0.000 0.597 55 L N -1.009 120.116 121.223 -0.163 0.000 2.795 55 L HA 0.279 4.588 4.340 -0.263 -0.127 0.260 55 L C -3.092 173.651 176.870 -0.213 0.000 0.935 55 L CA 0.620 55.333 54.840 -0.211 0.000 0.985 55 L CB 2.564 44.524 42.059 -0.165 0.000 1.433 55 L HN -0.024 8.108 8.230 -0.164 0.000 0.447 56 E N 2.047 122.090 120.200 -0.261 0.000 2.392 56 E HA 0.255 4.518 4.350 -0.145 0.000 0.281 56 E C -2.961 173.568 176.600 -0.118 0.000 1.088 56 E CA -2.802 53.506 56.400 -0.153 0.000 0.850 56 E CB 0.736 30.401 29.700 -0.058 0.000 1.267 56 E HN -0.618 7.543 8.360 -0.333 0.000 0.438 57 P HA -0.210 4.418 4.420 0.346 0.000 0.243 57 P C -0.271 177.169 177.300 0.232 0.000 1.134 57 P CA 0.955 64.180 63.100 0.210 0.000 1.109 57 P CB -1.190 30.632 31.700 0.203 0.000 1.140 58 G N 1.748 110.709 108.800 0.268 0.000 2.226 58 G HA2 -0.227 3.839 3.960 0.177 0.000 0.176 58 G HA3 -0.227 3.811 3.960 0.131 0.000 0.176 58 G C -0.996 173.953 174.900 0.083 0.000 1.042 58 G CA -0.304 44.893 45.100 0.163 0.000 0.732 58 G HN -0.081 8.407 8.290 0.330 0.000 0.494 59 H N -2.062 116.986 119.070 -0.038 0.000 3.943 59 H HA 0.114 4.645 4.556 -0.041 0.000 0.241 59 H C -1.924 173.295 175.328 -0.181 0.000 1.163 59 H CA -0.030 55.970 56.048 -0.081 0.000 1.338 59 H CB 0.913 30.634 29.762 -0.069 0.000 2.859 59 H HN -0.441 7.857 8.280 0.031 0.000 0.539 60 T N -2.531 111.970 114.554 -0.089 0.000 3.275 60 T HA 0.254 4.459 4.350 -0.242 0.000 0.265 60 T C 0.357 175.031 174.700 -0.043 0.000 0.978 60 T CA -1.202 60.756 62.100 -0.236 0.000 0.923 60 T CB -0.146 68.291 68.868 -0.718 0.000 1.126 60 T HN 0.056 8.275 8.240 -0.036 0.000 0.538 61 E N 2.768 122.985 120.200 0.029 0.000 2.204 61 E HA -0.272 4.099 4.350 0.034 0.000 0.194 61 E C 0.853 177.468 176.600 0.026 0.000 0.989 61 E CA 3.098 59.519 56.400 0.035 0.000 0.824 61 E CB -0.343 29.382 29.700 0.041 0.000 0.756 61 E HN 0.335 8.671 8.360 0.082 0.073 0.477 62 L N -0.497 120.738 121.223 0.020 0.000 1.988 62 L HA -0.226 4.126 4.340 0.019 0.000 0.207 62 L C 1.568 178.445 176.870 0.012 0.000 1.071 62 L CA 3.035 57.883 54.840 0.012 0.000 0.744 62 L CB -0.045 42.014 42.059 0.001 0.000 0.893 62 L HN -0.370 7.852 8.230 0.025 0.023 0.433 63 L N -1.563 119.657 121.223 -0.005 0.000 1.989 63 L HA -0.462 3.911 4.340 0.055 0.000 0.211 63 L C 1.282 178.163 176.870 0.020 0.000 1.071 63 L CA 3.538 58.386 54.840 0.013 0.000 0.749 63 L CB -0.297 41.731 42.059 -0.052 0.000 0.890 63 L HN -0.076 8.133 8.230 -0.035 0.000 0.431 64 R N -2.785 117.726 120.500 0.018 0.000 2.170 64 R HA -0.501 3.850 4.340 0.017 0.000 0.242 64 R C 1.642 177.946 176.300 0.007 0.000 1.145 64 R CA 3.470 59.584 56.100 0.023 0.000 0.984 64 R CB -0.689 29.640 30.300 0.048 0.000 0.869 64 R HN -0.380 7.898 8.270 0.013 0.000 0.455 65 E N -0.177 120.031 120.200 0.013 0.000 2.047 65 E HA -0.264 4.088 4.350 0.003 0.000 0.191 65 E C 2.271 178.879 176.600 0.013 0.000 0.987 65 E CA 2.734 59.140 56.400 0.010 0.000 0.799 65 E CB -0.343 29.367 29.700 0.016 0.000 0.752 65 E HN -0.812 7.410 8.360 0.017 0.148 0.449 66 L N -1.139 120.100 121.223 0.026 0.000 2.042 66 L HA -0.378 3.979 4.340 0.028 0.000 0.210 66 L C 2.396 179.284 176.870 0.030 0.000 1.076 66 L CA 3.409 58.270 54.840 0.034 0.000 0.749 66 L CB -0.199 41.894 42.059 0.056 0.000 0.893 66 L HN -0.588 7.661 8.230 0.030 0.000 0.432 67 L N -3.411 117.829 121.223 0.028 0.000 2.131 67 L HA -0.415 3.944 4.340 0.033 0.000 0.210 67 L C 1.966 178.823 176.870 -0.022 0.000 1.092 67 L CA 2.805 57.654 54.840 0.014 0.000 0.759 67 L CB -1.128 40.934 42.059 0.004 0.000 0.903 67 L HN -0.513 7.737 8.230 0.032 0.000 0.435 68 A N -2.697 120.101 122.820 -0.037 0.000 1.972 68 A HA -0.353 3.890 4.320 -0.129 0.000 0.219 68 A C 1.692 179.271 177.584 -0.009 0.000 1.169 68 A CA 2.642 54.644 52.037 -0.060 0.000 0.635 68 A CB -0.879 18.093 19.000 -0.046 0.000 0.810 68 A HN -0.239 7.775 8.150 -0.023 0.122 0.446 69 S N -1.369 114.335 115.700 0.007 0.000 2.368 69 S HA -0.229 4.254 4.470 0.022 0.000 0.224 69 S C 1.479 176.094 174.600 0.024 0.000 1.029 69 S CA 2.661 60.873 58.200 0.019 0.000 0.988 69 S CB -0.190 63.022 63.200 0.020 0.000 0.838 69 S HN -0.761 7.422 8.310 0.006 0.131 0.462 70 L N -3.673 117.564 121.223 0.023 0.000 2.362 70 L HA -0.141 4.217 4.340 0.029 0.000 0.219 70 L C -0.071 176.822 176.870 0.039 0.000 1.134 70 L CA 0.880 55.737 54.840 0.029 0.000 0.807 70 L CB 0.098 42.176 42.059 0.031 0.000 0.927 70 L HN -0.728 7.432 8.230 0.020 0.082 0.447 71 R N -3.705 116.821 120.500 0.043 0.000 3.774 71 R HA -0.351 4.059 4.340 0.117 0.000 0.320 71 R C -1.011 175.356 176.300 0.111 0.000 1.175 71 R CA 0.884 57.039 56.100 0.091 0.000 0.849 71 R CB -1.904 28.446 30.300 0.084 0.000 1.365 71 R HN -0.575 7.522 8.270 0.025 0.188 0.502 72 R N -0.434 120.097 120.500 0.052 0.000 2.391 72 R HA 0.266 4.659 4.340 0.089 0.000 0.310 72 R C -0.572 175.744 176.300 0.027 0.000 1.174 72 R CA -1.736 54.399 56.100 0.057 0.000 1.118 72 R CB -0.581 29.740 30.300 0.035 0.000 1.134 72 R HN -0.631 7.625 8.270 0.015 0.022 0.524 73 H N 4.022 123.103 119.070 0.019 0.000 2.535 73 H HA -0.153 4.414 4.556 0.019 0.000 0.273 73 H C 1.066 176.403 175.328 0.015 0.000 0.983 73 H CA 3.254 59.313 56.048 0.017 0.000 1.238 73 H CB 0.627 30.397 29.762 0.014 0.000 1.412 73 H HN 0.104 8.551 8.280 0.279 0.000 0.562 74 D N 0.359 120.828 120.400 0.115 0.000 2.149 74 D HA -0.134 4.548 4.640 0.071 0.000 0.201 74 D C 1.969 178.292 176.300 0.038 0.000 0.972 74 D CA 3.333 57.374 54.000 0.068 0.000 0.835 74 D CB -0.303 40.530 40.800 0.055 0.000 0.966 74 D HN 0.438 8.844 8.370 0.120 0.035 0.476 75 L N -1.404 119.835 121.223 0.027 0.000 2.189 75 L HA 0.030 4.376 4.340 0.010 0.000 0.199 75 L C 1.844 178.707 176.870 -0.012 0.000 1.074 75 L CA 1.875 56.722 54.840 0.011 0.000 0.783 75 L CB -0.166 41.908 42.059 0.025 0.000 0.955 75 L HN -0.617 7.632 8.230 0.033 0.000 0.460 76 L N -0.980 120.224 121.223 -0.032 0.000 2.189 76 L HA -0.393 3.922 4.340 -0.041 0.000 0.214 76 L C 1.336 178.175 176.870 -0.053 0.000 1.097 76 L CA 2.784 57.584 54.840 -0.066 0.000 0.764 76 L CB -0.768 41.198 42.059 -0.155 0.000 0.900 76 L HN -0.273 7.939 8.230 -0.029 0.000 0.436 77 R N -1.689 118.794 120.500 -0.028 0.000 2.075 77 R HA -0.357 3.988 4.340 0.009 0.000 0.232 77 R C 2.168 178.469 176.300 0.002 0.000 1.126 77 R CA 3.394 59.499 56.100 0.008 0.000 0.963 77 R CB -0.382 29.947 30.300 0.049 0.000 0.858 77 R HN -0.378 7.761 8.270 -0.017 0.121 0.435 78 R N -1.501 118.993 120.500 -0.010 0.000 2.092 78 R HA -0.304 4.026 4.340 -0.015 0.000 0.231 78 R C 2.363 178.629 176.300 -0.057 0.000 1.119 78 R CA 3.295 59.378 56.100 -0.028 0.000 0.970 78 R CB -0.323 29.955 30.300 -0.036 0.000 0.864 78 R HN -0.486 7.695 8.270 -0.007 0.084 0.440 79 V N -0.614 119.263 119.914 -0.060 0.000 2.220 79 V HA -0.536 3.435 4.120 -0.249 0.000 0.246 79 V C 1.808 177.932 176.094 0.051 0.000 1.049 79 V CA 4.514 66.774 62.300 -0.066 0.000 1.003 79 V CB -0.310 31.527 31.823 0.023 0.000 0.634 79 V HN -0.383 7.781 8.190 -0.044 0.000 0.444 80 D N -2.678 117.770 120.400 0.080 0.000 2.348 80 D HA -0.216 4.536 4.640 0.186 0.000 0.216 80 D C 1.469 177.803 176.300 0.058 0.000 0.970 80 D CA 2.389 56.452 54.000 0.105 0.000 0.889 80 D CB -0.220 40.615 40.800 0.059 0.000 0.912 80 D HN -0.638 7.758 8.370 0.043 0.000 0.524 81 D N 0.234 120.652 120.400 0.029 0.000 2.234 81 D HA -0.194 4.438 4.640 -0.012 0.000 0.205 81 D C 1.365 177.654 176.300 -0.018 0.000 0.962 81 D CA 1.891 55.891 54.000 -0.000 0.000 0.855 81 D CB 0.178 40.978 40.800 -0.001 0.000 0.951 81 D HN -0.514 7.686 8.370 0.021 0.183 0.500 82 F N -0.753 119.118 119.950 -0.132 0.000 2.236 82 F HA -0.172 4.272 4.527 -0.138 0.000 0.302 82 F C -0.225 175.537 175.800 -0.064 0.000 1.073 82 F CA 1.836 59.741 58.000 -0.158 0.000 1.336 82 F CB 0.551 39.330 39.000 -0.367 0.000 1.040 82 F HN -0.515 7.841 8.300 0.094 0.000 0.507 83 E N 0.000 119.918 120.200 -0.471 0.000 2.725 83 E HA 0.000 3.835 4.350 -0.858 0.000 0.291 83 E CA 0.000 56.087 56.400 -0.522 0.000 0.976 83 E CB 0.000 29.570 29.700 -0.216 0.000 0.812 83 E HN 0.000 8.261 8.360 -0.102 0.038 0.440