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 2vyx_1_G DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.876 174.900 -0.040 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 3 K N 0.542 120.916 120.400 -0.044 0.000 2.295 3 K HA 0.559 4.880 4.320 0.000 0.000 0.270 3 K C -0.878 175.622 176.600 -0.166 0.000 1.011 3 K CA -0.096 56.095 56.287 -0.159 0.000 0.953 3 K CB 2.265 34.644 32.500 -0.203 0.000 0.956 3 K HN 0.164 8.414 8.250 -0.000 0.000 0.477 4 V N 2.995 122.728 119.914 -0.303 0.000 2.540 4 V HA 0.326 4.446 4.120 0.000 0.000 0.302 4 V C -1.123 174.720 176.094 -0.419 0.000 1.035 4 V CA -0.940 61.238 62.300 -0.204 0.000 0.873 4 V CB 0.825 32.578 31.823 -0.116 0.000 0.992 4 V HN 0.578 8.768 8.190 -0.000 0.000 0.428 5 Y N 2.170 122.423 120.300 -0.078 0.000 2.528 5 Y HA 0.690 5.240 4.550 0.000 0.000 0.335 5 Y C 0.136 175.883 175.900 -0.254 0.000 1.093 5 Y CA -0.985 57.023 58.100 -0.154 0.000 1.134 5 Y CB 1.717 40.165 38.460 -0.020 0.000 1.253 5 Y HN 0.480 8.760 8.280 -0.000 0.000 0.478 6 K N 1.436 121.604 120.400 -0.387 0.000 2.316 6 K HA 0.528 4.848 4.320 0.000 0.000 0.251 6 K C -1.565 174.810 176.600 -0.375 0.000 0.934 6 K CA -0.871 55.157 56.287 -0.432 0.000 0.802 6 K CB 1.267 33.386 32.500 -0.636 0.000 1.171 6 K HN 0.641 8.891 8.250 -0.000 0.000 0.426 7 K N 2.464 122.793 120.400 -0.118 0.000 2.274 7 K HA 0.338 4.658 4.320 0.000 0.000 0.262 7 K C -0.957 175.680 176.600 0.063 0.000 0.961 7 K CA -0.908 55.368 56.287 -0.018 0.000 0.833 7 K CB 1.895 34.411 32.500 0.026 0.000 1.102 7 K HN 0.411 8.661 8.250 -0.000 0.000 0.436 8 V N -0.486 119.507 119.914 0.132 0.000 2.604 8 V HA 0.434 4.554 4.120 0.000 0.000 0.305 8 V C -0.508 175.636 176.094 0.082 0.000 1.043 8 V CA -0.886 61.488 62.300 0.124 0.000 0.888 8 V CB 1.687 33.614 31.823 0.174 0.000 0.995 8 V HN 0.830 9.020 8.190 -0.000 0.000 0.429 9 E N 4.155 124.392 120.200 0.063 0.000 2.089 9 E HA 0.575 4.925 4.350 0.000 0.000 0.284 9 E C -1.147 175.475 176.600 0.036 0.000 1.023 9 E CA -0.488 55.942 56.400 0.050 0.000 0.819 9 E CB 0.932 30.660 29.700 0.046 0.000 1.076 9 E HN 0.795 9.155 8.360 -0.000 0.000 0.396 10 L N 3.379 124.619 121.223 0.028 0.000 2.319 10 L HA 0.583 4.923 4.340 0.000 0.000 0.267 10 L C -0.725 176.150 176.870 0.008 0.000 1.011 10 L CA -1.385 53.461 54.840 0.011 0.000 0.818 10 L CB 2.040 44.095 42.059 -0.006 0.000 1.316 10 L HN 0.288 8.518 8.230 -0.000 0.000 0.432 11 V N 0.780 120.695 119.914 0.002 0.000 2.349 11 V HA 0.469 4.590 4.120 0.000 0.000 0.284 11 V C 0.467 176.556 176.094 -0.008 0.000 1.014 11 V CA -0.564 61.738 62.300 0.003 0.000 0.826 11 V CB 1.241 33.070 31.823 0.010 0.000 1.009 11 V HN 0.874 9.064 8.190 -0.000 0.000 0.431 12 G N 2.947 111.736 108.800 -0.018 0.000 2.395 12 G HA2 0.608 4.568 3.960 0.000 0.000 0.283 12 G HA3 0.608 4.568 3.960 0.000 0.000 0.283 12 G C 0.014 174.913 174.900 -0.002 0.000 1.178 12 G CA 0.041 45.126 45.100 -0.026 0.000 0.837 12 G HN 0.785 9.075 8.290 -0.000 0.000 0.518 13 T N -1.836 112.721 114.554 0.005 0.000 2.906 13 T HA 0.761 5.112 4.350 0.000 0.000 0.295 13 T C -0.545 174.176 174.700 0.035 0.000 1.061 13 T CA -0.779 61.340 62.100 0.031 0.000 1.000 13 T CB 2.161 71.044 68.868 0.025 0.000 1.103 13 T HN 1.087 9.327 8.240 -0.000 0.000 0.486 14 S N 0.068 115.814 115.700 0.077 0.000 2.542 14 S HA 0.316 4.786 4.470 0.000 0.000 0.276 14 S C -0.030 174.656 174.600 0.143 0.000 1.148 14 S CA -0.640 57.608 58.200 0.081 0.000 0.886 14 S CB 1.700 64.933 63.200 0.055 0.000 1.109 14 S HN 0.825 9.135 8.310 -0.000 0.000 0.458 15 E N 1.635 121.895 120.200 0.100 0.000 2.481 15 E HA 0.026 4.377 4.350 0.000 0.000 0.195 15 E C 0.969 177.669 176.600 0.167 0.000 1.047 15 E CA 0.361 56.824 56.400 0.106 0.000 0.867 15 E CB 0.279 30.006 29.700 0.044 0.000 0.858 15 E HN 0.651 9.011 8.360 -0.000 0.000 0.513 16 E N 0.331 120.617 120.200 0.143 0.000 2.075 16 E HA 0.114 4.465 4.350 0.000 0.000 0.190 16 E C 0.986 177.631 176.600 0.074 0.000 0.969 16 E CA 0.563 57.022 56.400 0.097 0.000 0.815 16 E CB 0.501 30.219 29.700 0.030 0.000 0.776 16 E HN 0.145 8.505 8.360 -0.000 0.000 0.457 17 G N -0.787 107.978 108.800 -0.059 0.000 2.342 17 G HA2 0.175 4.135 3.960 0.000 0.000 0.297 17 G HA3 0.175 4.135 3.960 0.000 0.000 0.297 17 G C -0.048 174.531 174.900 -0.536 0.000 1.313 17 G CA -0.809 43.995 45.100 -0.493 0.000 0.830 17 G HN -0.000 8.290 8.290 -0.000 0.000 0.506 18 L N -0.315 120.554 121.223 -0.590 0.000 2.027 18 L HA 0.012 4.352 4.340 0.000 0.000 0.206 18 L C 2.830 179.590 176.870 -0.184 0.000 1.074 18 L CA 1.611 56.243 54.840 -0.347 0.000 0.745 18 L CB -0.343 41.560 42.059 -0.260 0.000 0.898 18 L HN 0.630 8.860 8.230 -0.000 0.000 0.433 19 E N 0.408 120.516 120.200 -0.154 0.000 2.110 19 E HA -0.198 4.152 4.350 0.000 0.000 0.193 19 E C 2.220 178.758 176.600 -0.105 0.000 0.988 19 E CA 1.396 57.733 56.400 -0.105 0.000 0.804 19 E CB -0.298 29.357 29.700 -0.074 0.000 0.745 19 E HN 0.451 8.811 8.360 -0.000 0.000 0.458 20 A N 0.833 123.593 122.820 -0.100 0.000 1.930 20 A HA -0.053 4.268 4.320 0.000 0.000 0.217 20 A C 2.342 179.887 177.584 -0.066 0.000 1.175 20 A CA 1.684 53.678 52.037 -0.071 0.000 0.627 20 A CB -0.743 18.227 19.000 -0.049 0.000 0.815 20 A HN 0.290 8.440 8.150 -0.000 0.000 0.443 21 A N 0.040 122.820 122.820 -0.067 0.000 1.902 21 A HA -0.071 4.250 4.320 0.000 0.000 0.217 21 A C 2.119 179.654 177.584 -0.082 0.000 1.181 21 A CA 1.492 53.503 52.037 -0.043 0.000 0.623 21 A CB -0.591 18.405 19.000 -0.006 0.000 0.818 21 A HN 0.485 8.635 8.150 -0.000 0.000 0.443 22 I N -0.465 120.029 120.570 -0.127 0.000 2.179 22 I HA -0.290 3.880 4.170 0.000 0.000 0.242 22 I C 2.740 178.725 176.117 -0.220 0.000 1.088 22 I CA 1.314 62.485 61.300 -0.216 0.000 1.357 22 I CB -0.380 37.438 38.000 -0.303 0.000 1.051 22 I HN 0.363 8.573 8.210 -0.000 0.000 0.409 23 Q N 0.544 120.244 119.800 -0.166 0.000 2.135 23 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 23 Q C 2.447 178.388 176.000 -0.098 0.000 0.981 23 Q CA 1.803 57.529 55.803 -0.128 0.000 0.856 23 Q CB -0.418 28.268 28.738 -0.087 0.000 0.902 23 Q HN 0.595 8.865 8.270 -0.000 0.000 0.425 24 A N 1.219 123.990 122.820 -0.081 0.000 1.877 24 A HA -0.118 4.202 4.320 0.000 0.000 0.216 24 A C 2.371 179.915 177.584 -0.067 0.000 1.186 24 A CA 1.950 53.951 52.037 -0.060 0.000 0.620 24 A CB -0.702 18.272 19.000 -0.042 0.000 0.822 24 A HN 0.382 8.532 8.150 -0.000 0.000 0.443 25 A N -0.265 122.505 122.820 -0.083 0.000 1.877 25 A HA -0.056 4.264 4.320 0.000 0.000 0.216 25 A C 2.177 179.706 177.584 -0.091 0.000 1.186 25 A CA 1.566 53.554 52.037 -0.082 0.000 0.620 25 A CB -0.616 18.329 19.000 -0.091 0.000 0.822 25 A HN 0.479 8.629 8.150 -0.000 0.000 0.443 26 L N -0.978 120.174 121.223 -0.118 0.000 2.093 26 L HA -0.136 4.204 4.340 0.000 0.000 0.208 26 L C 3.077 179.900 176.870 -0.079 0.000 1.085 26 L CA 0.877 55.654 54.840 -0.105 0.000 0.755 26 L CB -0.618 41.362 42.059 -0.132 0.000 0.904 26 L HN 0.446 8.676 8.230 -0.000 0.000 0.435 27 A N 0.435 123.212 122.820 -0.072 0.000 1.902 27 A HA -0.255 4.065 4.320 0.000 0.000 0.217 27 A C 2.368 179.917 177.584 -0.059 0.000 1.181 27 A CA 1.912 53.914 52.037 -0.058 0.000 0.623 27 A CB -0.440 18.530 19.000 -0.050 0.000 0.818 27 A HN 0.292 8.442 8.150 -0.000 0.000 0.443 28 R N 0.217 120.681 120.500 -0.061 0.000 2.073 28 R HA 0.065 4.405 4.340 0.000 0.000 0.229 28 R C 2.154 178.408 176.300 -0.076 0.000 1.120 28 R CA 1.891 57.955 56.100 -0.060 0.000 0.967 28 R CB -1.098 29.171 30.300 -0.052 0.000 0.862 28 R HN 0.353 8.623 8.270 -0.000 0.000 0.436 29 A N 1.709 124.477 122.820 -0.087 0.000 1.917 29 A HA -0.246 4.074 4.320 0.000 0.000 0.219 29 A C 2.093 179.596 177.584 -0.136 0.000 1.182 29 A CA 2.071 54.036 52.037 -0.120 0.000 0.633 29 A CB -0.683 18.246 19.000 -0.119 0.000 0.819 29 A HN 0.591 8.741 8.150 -0.000 0.000 0.448 30 R N -0.366 120.071 120.500 -0.105 0.000 2.280 30 R HA 0.039 4.379 4.340 0.000 0.000 0.207 30 R C 1.588 177.832 176.300 -0.094 0.000 1.043 30 R CA 1.294 57.333 56.100 -0.101 0.000 1.006 30 R CB -0.311 29.945 30.300 -0.072 0.000 0.885 30 R HN 0.426 8.696 8.270 -0.000 0.000 0.467 31 K N 0.657 121.006 120.400 -0.084 0.000 2.209 31 K HA -0.073 4.247 4.320 0.000 0.000 0.204 31 K C 1.310 177.861 176.600 -0.082 0.000 1.048 31 K CA 1.928 58.172 56.287 -0.072 0.000 0.940 31 K CB 0.188 32.652 32.500 -0.060 0.000 0.729 31 K HN 0.516 8.766 8.250 -0.000 0.000 0.451 32 T N -3.128 111.361 114.554 -0.108 0.000 2.966 32 T HA 0.245 4.595 4.350 0.000 0.000 0.254 32 T C 0.499 175.102 174.700 -0.162 0.000 0.961 32 T CA -0.434 61.598 62.100 -0.114 0.000 0.915 32 T CB 0.214 69.023 68.868 -0.099 0.000 1.186 32 T HN -0.126 8.114 8.240 -0.000 0.000 0.505 33 L N 2.116 123.204 121.223 -0.226 0.000 2.309 33 L HA 0.634 4.974 4.340 0.000 0.000 0.282 33 L C 0.061 176.769 176.870 -0.270 0.000 1.036 33 L CA -1.107 53.529 54.840 -0.340 0.000 0.806 33 L CB 1.689 43.383 42.059 -0.609 0.000 1.220 33 L HN 0.024 8.254 8.230 -0.000 0.000 0.429 34 R N 1.499 121.844 120.500 -0.257 0.000 2.643 34 R HA 0.450 4.791 4.340 0.000 0.000 0.272 34 R C -0.382 175.785 176.300 -0.222 0.000 0.995 34 R CA -0.923 54.971 56.100 -0.345 0.000 1.032 34 R CB 0.898 30.874 30.300 -0.541 0.000 1.126 34 R HN 0.640 8.910 8.270 -0.000 0.000 0.505 35 H N -0.563 118.549 119.070 0.069 0.000 2.903 35 H HA -0.144 4.412 4.556 0.000 0.000 0.285 35 H C -0.535 174.909 175.328 0.195 0.000 1.231 35 H CA 0.249 56.378 56.048 0.135 0.000 1.135 35 H CB -1.955 27.899 29.762 0.154 0.000 1.328 35 H HN 0.437 8.717 8.280 -0.000 0.000 0.388 36 L N 1.276 122.601 121.223 0.169 0.000 2.534 36 L HA -0.003 4.337 4.340 0.000 0.000 0.271 36 L C 1.268 178.244 176.870 0.175 0.000 1.178 36 L CA 0.643 55.575 54.840 0.154 0.000 0.907 36 L CB 0.414 42.497 42.059 0.040 0.000 1.164 36 L HN 0.107 8.337 8.230 -0.000 0.000 0.482 37 D N 1.938 122.443 120.400 0.175 0.000 2.929 37 D HA 0.173 4.813 4.640 0.000 0.000 0.291 37 D C -0.219 176.239 176.300 0.262 0.000 1.086 37 D CA 0.746 54.887 54.000 0.234 0.000 0.971 37 D CB 0.650 41.662 40.800 0.352 0.000 1.275 37 D HN 0.310 8.680 8.370 -0.000 0.000 0.469 38 F N 0.069 120.085 119.950 0.110 0.000 2.643 38 F HA 0.675 5.202 4.527 0.000 0.000 0.314 38 F C -1.421 174.462 175.800 0.139 0.000 1.096 38 F CA -1.698 56.320 58.000 0.031 0.000 0.953 38 F CB 1.058 40.005 39.000 -0.088 0.000 1.345 38 F HN -0.164 8.136 8.300 -0.000 0.000 0.468 39 F N -1.040 119.031 119.950 0.201 0.000 2.613 39 F HA 0.877 5.404 4.527 0.000 0.000 0.314 39 F C -1.697 174.213 175.800 0.183 0.000 1.075 39 F CA -1.232 56.833 58.000 0.108 0.000 0.945 39 F CB 2.124 41.150 39.000 0.043 0.000 1.310 39 F HN 0.613 8.913 8.300 -0.000 0.000 0.467 40 E N 1.500 121.905 120.200 0.342 0.000 2.263 40 E HA 0.472 4.822 4.350 0.000 0.000 0.268 40 E C -1.573 175.180 176.600 0.254 0.000 0.884 40 E CA -1.154 55.376 56.400 0.216 0.000 0.766 40 E CB 2.833 32.630 29.700 0.161 0.000 1.196 40 E HN 0.533 8.893 8.360 -0.000 0.000 0.416 41 V N 4.417 124.474 119.914 0.237 0.000 2.470 41 V HA 0.016 4.136 4.120 0.000 0.000 0.276 41 V C 0.987 177.146 176.094 0.108 0.000 1.040 41 V CA 0.013 62.415 62.300 0.171 0.000 1.008 41 V CB 0.702 32.618 31.823 0.155 0.000 0.990 41 V HN 0.654 8.844 8.190 -0.000 0.000 0.477 42 K N 3.532 123.986 120.400 0.089 0.000 2.244 42 K HA 0.183 4.503 4.320 0.000 0.000 0.200 42 K C 0.548 177.180 176.600 0.054 0.000 1.052 42 K CA 0.614 56.941 56.287 0.066 0.000 0.980 42 K CB 0.509 33.045 32.500 0.061 0.000 0.838 42 K HN 0.969 9.219 8.250 -0.000 0.000 0.481 43 E N -0.442 119.791 120.200 0.055 0.000 2.409 43 E HA 0.407 4.757 4.350 0.000 0.000 0.280 43 E C -1.225 175.406 176.600 0.052 0.000 1.079 43 E CA -0.672 55.757 56.400 0.049 0.000 0.840 43 E CB 1.136 30.860 29.700 0.040 0.000 1.309 43 E HN -0.128 8.232 8.360 -0.000 0.000 0.447 44 I N 1.383 121.986 120.570 0.055 0.000 2.439 44 I HA 0.500 4.670 4.170 0.000 0.000 0.285 44 I C -0.227 175.930 176.117 0.067 0.000 1.021 44 I CA -0.499 60.843 61.300 0.070 0.000 1.091 44 I CB 1.424 39.471 38.000 0.078 0.000 1.242 44 I HN 0.422 8.632 8.210 -0.000 0.000 0.439 45 R N 3.519 124.059 120.500 0.067 0.000 2.922 45 R HA 0.946 5.286 4.340 0.000 0.000 0.256 45 R C -0.443 175.880 176.300 0.039 0.000 1.138 45 R CA -1.200 54.926 56.100 0.043 0.000 0.995 45 R CB 2.280 32.597 30.300 0.029 0.000 1.226 45 R HN 0.728 8.998 8.270 -0.000 0.000 0.481 46 G N -0.351 108.448 108.800 -0.001 0.000 2.322 46 G HA2 0.322 4.282 3.960 0.000 0.000 0.295 46 G HA3 0.322 4.282 3.960 0.000 0.000 0.295 46 G C -1.351 173.513 174.900 -0.061 0.000 1.369 46 G CA -0.629 44.446 45.100 -0.042 0.000 0.821 46 G HN 0.592 8.882 8.290 -0.000 0.000 0.536 47 T N -1.666 112.836 114.554 -0.087 0.000 2.940 47 T HA 0.794 5.144 4.350 0.000 0.000 0.288 47 T C -0.206 174.434 174.700 -0.099 0.000 1.033 47 T CA -0.696 61.361 62.100 -0.073 0.000 1.033 47 T CB 1.799 70.634 68.868 -0.054 0.000 1.079 47 T HN 0.572 8.812 8.240 -0.000 0.000 0.496 48 I N 0.963 121.489 120.570 -0.073 0.000 2.474 48 I HA 0.679 4.850 4.170 0.000 0.000 0.294 48 I C 0.716 176.800 176.117 -0.055 0.000 1.005 48 I CA -0.780 60.477 61.300 -0.072 0.000 1.113 48 I CB 1.994 39.961 38.000 -0.054 0.000 1.289 48 I HN 0.986 9.196 8.210 -0.000 0.000 0.436 49 G N 2.999 111.766 108.800 -0.055 0.000 3.222 49 G HA2 0.304 4.265 3.960 0.000 0.000 0.263 49 G HA3 0.304 4.265 3.960 0.000 0.000 0.263 49 G C 0.337 175.217 174.900 -0.032 0.000 1.312 49 G CA -0.255 44.821 45.100 -0.040 0.000 0.934 49 G HN 0.716 9.006 8.290 -0.000 0.000 0.577 50 E N -1.338 118.847 120.200 -0.025 0.000 2.268 50 E HA 0.184 4.535 4.350 0.000 0.000 0.195 50 E C 1.482 178.071 176.600 -0.018 0.000 0.995 50 E CA 1.429 57.818 56.400 -0.019 0.000 0.836 50 E CB 0.093 29.785 29.700 -0.014 0.000 0.763 50 E HN 0.415 8.775 8.360 -0.000 0.000 0.491 51 A N 0.280 123.086 122.820 -0.022 0.000 2.574 51 A HA 0.648 4.968 4.320 0.000 0.000 0.283 51 A C 1.024 178.592 177.584 -0.026 0.000 1.270 51 A CA 0.149 52.175 52.037 -0.019 0.000 0.945 51 A CB -0.107 18.885 19.000 -0.013 0.000 1.127 51 A HN 0.487 8.637 8.150 -0.000 0.000 0.522 52 G N -0.827 107.951 108.800 -0.037 0.000 2.662 52 G HA2 -0.148 3.812 3.960 0.000 0.000 0.236 52 G HA3 -0.148 3.812 3.960 0.000 0.000 0.236 52 G C 0.021 174.865 174.900 -0.093 0.000 1.212 52 G CA -0.321 44.748 45.100 -0.052 0.000 0.968 52 G HN 0.881 9.171 8.290 -0.000 0.000 0.576 53 V N 2.622 122.449 119.914 -0.146 0.000 2.617 53 V HA 0.282 4.403 4.120 0.000 0.000 0.304 53 V C 1.713 177.679 176.094 -0.213 0.000 1.040 53 V CA 1.893 64.024 62.300 -0.281 0.000 1.149 53 V CB 1.234 32.692 31.823 -0.608 0.000 0.914 53 V HN 0.936 9.126 8.190 -0.000 0.000 0.487 54 K N 3.783 124.071 120.400 -0.187 0.000 2.172 54 K HA 0.166 4.487 4.320 0.000 0.000 0.203 54 K C 0.698 177.227 176.600 -0.119 0.000 1.040 54 K CA 0.437 56.654 56.287 -0.116 0.000 0.974 54 K CB 0.379 32.832 32.500 -0.078 0.000 0.857 54 K HN 0.771 9.021 8.250 -0.000 0.000 0.464 55 E N -0.108 120.004 120.200 -0.146 0.000 2.263 55 E HA 0.167 4.517 4.350 0.000 0.000 0.268 55 E C -1.651 174.869 176.600 -0.133 0.000 0.884 55 E CA -0.782 55.566 56.400 -0.088 0.000 0.766 55 E CB 0.971 30.652 29.700 -0.031 0.000 1.196 55 E HN 0.086 8.446 8.360 -0.000 0.000 0.416 56 Y N 2.191 122.486 120.300 -0.007 0.000 2.319 56 Y HA 0.199 4.750 4.550 0.000 0.000 0.328 56 Y C 0.241 176.135 175.900 -0.009 0.000 1.133 56 Y CA 0.016 58.112 58.100 -0.006 0.000 1.265 56 Y CB 1.156 39.611 38.460 -0.007 0.000 1.218 56 Y HN 0.361 8.641 8.280 -0.000 0.000 0.508 57 Q N 2.566 122.452 119.800 0.143 0.000 2.303 57 Q HA 0.494 4.834 4.340 0.000 0.000 0.267 57 Q C -1.520 174.522 176.000 0.069 0.000 1.011 57 Q CA -0.696 55.153 55.803 0.076 0.000 0.740 57 Q CB 2.249 31.012 28.738 0.042 0.000 1.250 57 Q HN 0.413 8.684 8.270 -0.000 0.000 0.458 58 V N 3.188 123.131 119.914 0.047 0.000 2.347 58 V HA 0.291 4.411 4.120 0.000 0.000 0.280 58 V C -0.045 176.063 176.094 0.022 0.000 1.021 58 V CA -0.769 61.551 62.300 0.033 0.000 0.847 58 V CB 1.558 33.385 31.823 0.007 0.000 0.990 58 V HN 0.511 8.701 8.190 -0.000 0.000 0.444 59 V N 6.832 126.767 119.914 0.035 0.000 2.432 59 V HA 0.380 4.500 4.120 0.000 0.000 0.271 59 V C -0.184 175.940 176.094 0.050 0.000 1.046 59 V CA -0.242 62.080 62.300 0.036 0.000 0.945 59 V CB 1.174 33.020 31.823 0.038 0.000 0.992 59 V HN 0.569 8.759 8.190 -0.000 0.000 0.471 60 L N 4.894 126.145 121.223 0.047 0.000 2.409 60 L HA 0.566 4.906 4.340 0.000 0.000 0.272 60 L C -0.148 176.773 176.870 0.084 0.000 0.980 60 L CA -0.199 54.685 54.840 0.074 0.000 0.826 60 L CB 2.088 44.157 42.059 0.015 0.000 1.268 60 L HN 0.542 8.772 8.230 -0.000 0.000 0.407 61 E N 3.541 123.812 120.200 0.119 0.000 2.200 61 E HA 0.411 4.761 4.350 0.000 0.000 0.283 61 E C -1.051 175.613 176.600 0.106 0.000 1.015 61 E CA -0.327 56.135 56.400 0.103 0.000 0.819 61 E CB 2.082 31.850 29.700 0.112 0.000 1.081 61 E HN 0.260 8.620 8.360 -0.000 0.000 0.397 62 V N 2.190 122.137 119.914 0.055 0.000 2.409 62 V HA 0.470 4.590 4.120 0.000 0.000 0.291 62 V C 0.493 176.536 176.094 -0.084 0.000 1.020 62 V CA -0.875 61.432 62.300 0.013 0.000 0.848 62 V CB 1.808 33.661 31.823 0.050 0.000 0.990 62 V HN 0.699 8.889 8.190 -0.000 0.000 0.430 63 G N 4.420 112.913 108.800 -0.512 0.000 2.343 63 G HA2 0.739 4.699 3.960 0.000 0.000 0.319 63 G HA3 0.739 4.699 3.960 0.000 0.000 0.319 63 G C -1.021 173.733 174.900 -0.243 0.000 1.126 63 G CA -0.369 44.284 45.100 -0.745 0.000 0.889 63 G HN 0.736 9.026 8.290 -0.000 0.000 0.457 64 F N 0.258 120.162 119.950 -0.077 0.000 2.601 64 F HA 0.698 5.225 4.527 0.000 0.000 0.309 64 F C -0.242 175.700 175.800 0.238 0.000 1.089 64 F CA -1.716 56.345 58.000 0.102 0.000 0.940 64 F CB 1.698 40.730 39.000 0.053 0.000 1.273 64 F HN 0.487 8.787 8.300 -0.000 0.000 0.450 65 R N 3.145 123.848 120.500 0.339 0.000 2.442 65 R HA 0.444 4.784 4.340 0.000 0.000 0.291 65 R C -0.991 175.297 176.300 -0.020 0.000 1.069 65 R CA -0.422 55.618 56.100 -0.099 0.000 1.022 65 R CB 0.530 30.724 30.300 -0.177 0.000 0.976 65 R HN 0.877 9.147 8.270 -0.000 0.000 0.443 66 L N 4.325 125.423 121.223 -0.207 0.000 2.331 66 L HA 0.184 4.525 4.340 0.000 0.000 0.278 66 L C 0.376 177.209 176.870 -0.062 0.000 1.106 66 L CA -0.044 54.758 54.840 -0.064 0.000 0.824 66 L CB 1.205 43.190 42.059 -0.124 0.000 1.142 66 L HN 0.606 8.836 8.230 -0.000 0.000 0.443 67 E N 4.001 124.229 120.200 0.046 0.000 2.366 67 E HA 0.208 4.559 4.350 0.000 0.000 0.266 67 E C -0.432 176.167 176.600 -0.002 0.000 1.051 67 E CA -0.237 56.173 56.400 0.017 0.000 0.884 67 E CB 0.823 30.586 29.700 0.105 0.000 1.006 67 E HN 0.437 8.797 8.360 -0.000 0.000 0.417 68 E N 0.792 120.978 120.200 -0.023 0.000 7.544 68 E HA -0.121 4.229 4.350 0.000 0.000 0.387 68 E C -1.614 174.968 176.600 -0.029 0.000 0.583 68 E CA 0.614 57.005 56.400 -0.015 0.000 1.114 68 E CB -0.993 28.709 29.700 0.004 0.000 0.941 68 E HN 0.851 9.211 8.360 -0.000 0.000 0.262 69 T N 0.000 114.537 114.554 -0.028 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 69 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 69 T HN 0.000 8.240 8.240 -0.000 0.000 0.000