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 2k94_1_A DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGQQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.464 4.470 -0.010 0.000 0.000 1 S C 0.000 174.590 174.600 -0.016 0.000 0.000 1 S CA 0.000 58.196 58.200 -0.007 0.000 0.000 1 S CB 0.000 63.202 63.200 0.003 0.000 0.000 2 T N -2.055 112.485 114.554 -0.024 0.000 2.724 2 T HA -0.009 4.324 4.350 -0.028 0.000 0.324 2 T C 0.273 174.939 174.700 -0.057 0.000 1.071 2 T CA -0.377 61.703 62.100 -0.034 0.000 1.061 2 T CB 1.108 69.956 68.868 -0.033 0.000 0.990 2 T HN -0.545 7.683 8.240 -0.021 0.000 0.543 3 I N 1.068 121.594 120.570 -0.073 0.000 2.091 3 I HA -0.448 3.637 4.170 -0.143 0.000 0.239 3 I C 2.014 178.041 176.117 -0.151 0.000 1.061 3 I CA 4.150 65.374 61.300 -0.126 0.000 1.317 3 I CB -0.338 37.588 38.000 -0.123 0.000 1.031 3 I HN 0.710 8.885 8.210 -0.059 0.000 0.401 4 E N -1.214 118.918 120.200 -0.113 0.000 2.209 4 E HA -0.399 3.871 4.350 -0.134 0.000 0.196 4 E C 1.941 178.485 176.600 -0.094 0.000 0.993 4 E CA 3.280 59.616 56.400 -0.107 0.000 0.819 4 E CB -1.738 27.918 29.700 -0.073 0.000 0.745 4 E HN 0.454 8.761 8.360 -0.089 0.000 0.477 5 E N -0.520 119.634 120.200 -0.075 0.000 2.219 5 E HA -0.334 3.990 4.350 -0.043 0.000 0.198 5 E C 2.353 178.914 176.600 -0.064 0.000 0.998 5 E CA 3.072 59.439 56.400 -0.055 0.000 0.818 5 E CB -0.288 29.389 29.700 -0.039 0.000 0.741 5 E HN -0.264 7.900 8.360 -0.072 0.154 0.477 6 R N -3.305 117.134 120.500 -0.102 0.000 2.206 6 R HA -0.150 4.152 4.340 -0.063 0.000 0.198 6 R C 1.707 177.922 176.300 -0.141 0.000 0.986 6 R CA 2.557 58.589 56.100 -0.112 0.000 1.029 6 R CB 0.423 30.628 30.300 -0.159 0.000 0.966 6 R HN -0.234 7.811 8.270 -0.128 0.149 0.487 7 V N 1.481 121.291 119.914 -0.174 0.000 2.323 7 V HA -0.385 3.623 4.120 -0.187 0.000 0.244 7 V C 1.966 177.984 176.094 -0.128 0.000 1.041 7 V CA 3.106 65.303 62.300 -0.171 0.000 1.025 7 V CB -0.464 31.249 31.823 -0.183 0.000 0.656 7 V HN -0.596 7.376 8.190 -0.178 0.111 0.451 8 K N -0.830 119.509 120.400 -0.102 0.000 2.059 8 K HA -0.471 3.791 4.320 -0.096 0.000 0.212 8 K C 1.763 178.329 176.600 -0.056 0.000 1.050 8 K CA 3.610 59.852 56.287 -0.076 0.000 0.927 8 K CB -0.582 31.892 32.500 -0.045 0.000 0.714 8 K HN 0.771 8.834 8.250 -0.099 0.127 0.447 9 K N -0.475 119.898 120.400 -0.045 0.000 1.972 9 K HA -0.382 4.038 4.320 -0.006 -0.103 0.227 9 K C 2.204 178.791 176.600 -0.021 0.000 1.046 9 K CA 3.197 59.471 56.287 -0.022 0.000 1.013 9 K CB -0.275 32.214 32.500 -0.019 0.000 0.741 9 K HN -0.840 7.380 8.250 -0.053 -0.002 0.446 10 I N -0.818 119.733 120.570 -0.032 0.000 2.229 10 I HA -0.524 3.644 4.170 -0.003 0.000 0.250 10 I C 2.203 178.294 176.117 -0.044 0.000 1.096 10 I CA 3.583 64.868 61.300 -0.026 0.000 1.358 10 I CB -0.258 37.722 38.000 -0.032 0.000 1.047 10 I HN -0.687 7.500 8.210 -0.039 0.000 0.422 11 I N 0.540 121.048 120.570 -0.103 0.000 2.034 11 I HA -0.257 4.006 4.170 -0.277 -0.258 0.228 11 I C 2.612 178.677 176.117 -0.086 0.000 1.041 11 I CA 4.049 65.216 61.300 -0.221 0.000 1.321 11 I CB -0.888 36.926 38.000 -0.310 0.000 1.062 11 I HN 0.548 8.517 8.210 -0.104 0.179 0.389 12 G N -1.645 107.165 108.800 0.016 0.000 2.545 12 G HA2 -0.469 3.763 3.960 0.453 0.000 0.222 12 G HA3 -0.469 3.657 3.960 0.140 -0.082 0.222 12 G C 1.614 176.620 174.900 0.178 0.000 1.126 12 G CA 2.370 47.593 45.100 0.205 0.000 0.754 12 G HN 0.381 8.556 8.290 -0.039 0.092 0.583 13 Q N 1.627 121.481 119.800 0.090 0.000 1.993 13 Q HA -0.349 4.033 4.340 0.070 0.000 0.202 13 Q C 3.032 179.090 176.000 0.097 0.000 0.984 13 Q CA 2.856 58.703 55.803 0.074 0.000 0.837 13 Q CB -0.595 28.167 28.738 0.041 0.000 0.902 13 Q HN 0.397 8.579 8.270 0.048 0.117 0.423 14 Q N -1.379 118.478 119.800 0.096 0.000 2.217 14 Q HA -0.415 3.975 4.340 0.082 0.000 0.209 14 Q C 2.031 178.143 176.000 0.186 0.000 0.988 14 Q CA 3.053 58.925 55.803 0.116 0.000 0.878 14 Q CB -0.097 28.693 28.738 0.087 0.000 0.909 14 Q HN 0.245 8.363 8.270 0.059 0.187 0.424 15 L N -4.744 116.659 121.223 0.301 0.000 2.145 15 L HA -0.017 4.822 4.340 0.180 -0.391 0.201 15 L C 0.908 177.833 176.870 0.092 0.000 1.075 15 L CA 0.604 55.584 54.840 0.234 0.000 0.773 15 L CB 1.483 43.697 42.059 0.257 0.000 0.936 15 L HN -0.566 7.741 8.230 0.341 0.127 0.451 16 G N -1.492 107.370 108.800 0.103 0.000 2.247 16 G HA2 -0.246 3.791 3.960 0.055 0.000 0.111 16 G HA3 -0.246 3.733 3.960 0.033 0.000 0.111 16 G C -1.555 173.372 174.900 0.045 0.000 1.045 16 G CA -0.263 44.870 45.100 0.054 0.000 0.715 16 G HN 0.290 8.487 8.290 0.154 0.186 0.485 17 V N -5.075 114.883 119.914 0.073 0.000 2.925 17 V HA 0.515 4.656 4.120 0.036 0.000 0.311 17 V C -1.230 174.903 176.094 0.065 0.000 1.104 17 V CA -2.735 59.601 62.300 0.059 0.000 0.954 17 V CB 3.483 35.342 31.823 0.059 0.000 1.022 17 V HN 0.168 8.294 8.190 0.111 0.131 0.427 18 K N 0.642 121.068 120.400 0.044 0.000 2.344 18 K HA -0.159 4.181 4.320 0.034 0.000 0.260 18 K C 0.662 177.288 176.600 0.044 0.000 0.988 18 K CA 1.028 57.337 56.287 0.037 0.000 0.909 18 K CB 0.317 32.832 32.500 0.025 0.000 0.968 18 K HN 0.215 8.486 8.250 0.034 0.000 0.505 19 Q N -1.439 118.379 119.800 0.031 0.000 2.291 19 Q HA -0.315 4.043 4.340 0.031 0.000 0.205 19 Q C 0.316 176.331 176.000 0.025 0.000 0.970 19 Q CA 2.785 58.603 55.803 0.025 0.000 0.876 19 Q CB -0.655 28.088 28.738 0.009 0.000 0.935 19 Q HN 0.590 8.874 8.270 0.024 0.000 0.455 20 E N -2.021 118.193 120.200 0.024 0.000 2.107 20 E HA -0.260 4.100 4.350 0.017 0.000 0.191 20 E C 1.370 177.988 176.600 0.029 0.000 0.982 20 E CA 1.845 58.258 56.400 0.021 0.000 0.809 20 E CB -0.195 29.514 29.700 0.016 0.000 0.756 20 E HN 0.031 8.365 8.360 0.023 0.040 0.459 21 E N -1.151 119.072 120.200 0.038 0.000 2.031 21 E HA -0.225 4.145 4.350 0.033 0.000 0.193 21 E C 1.025 177.666 176.600 0.068 0.000 0.994 21 E CA 1.329 57.757 56.400 0.046 0.000 0.800 21 E CB 0.217 29.946 29.700 0.048 0.000 0.752 21 E HN -0.736 7.548 8.360 0.038 0.099 0.447 22 V N 2.117 122.089 119.914 0.096 0.000 2.484 22 V HA -0.323 3.914 4.120 0.195 0.000 0.276 22 V C -0.611 175.525 176.094 0.071 0.000 0.976 22 V CA 1.211 63.586 62.300 0.124 0.000 1.141 22 V CB -1.255 30.629 31.823 0.101 0.000 0.975 22 V HN -0.741 7.504 8.190 0.091 0.000 0.466 23 T N 7.350 121.948 114.554 0.073 0.000 2.833 23 T HA 0.037 4.406 4.350 0.033 0.000 0.312 23 T C 0.178 174.900 174.700 0.037 0.000 1.085 23 T CA -0.867 61.260 62.100 0.045 0.000 0.955 23 T CB 0.852 69.745 68.868 0.042 0.000 1.353 23 T HN -0.471 7.828 8.240 0.097 0.000 0.544 24 N N -0.190 118.525 118.700 0.025 0.000 2.517 24 N HA -0.020 4.726 4.740 0.010 0.000 0.202 24 N C 0.333 175.857 175.510 0.022 0.000 1.042 24 N CA 2.079 55.138 53.050 0.016 0.000 0.952 24 N CB 0.591 39.082 38.487 0.007 0.000 1.211 24 N HN 0.193 8.587 8.380 0.023 0.000 0.458 25 N N -0.290 118.423 118.700 0.022 0.000 3.259 25 N HA -0.025 4.729 4.740 0.023 0.000 0.308 25 N C -1.611 173.919 175.510 0.033 0.000 1.334 25 N CA -0.806 52.258 53.050 0.023 0.000 1.202 25 N CB -2.392 36.105 38.487 0.016 0.000 1.485 25 N HN 0.104 8.495 8.380 0.019 0.000 0.549 26 A N -0.147 122.703 122.820 0.050 0.000 3.200 26 A HA 0.336 4.686 4.320 0.049 0.000 0.208 26 A C -1.580 176.054 177.584 0.083 0.000 1.360 26 A CA -1.255 50.822 52.037 0.067 0.000 0.892 26 A CB 2.516 21.573 19.000 0.095 0.000 1.600 26 A HN -0.563 7.546 8.150 0.052 0.072 0.501 27 S N -1.710 114.057 115.700 0.113 0.000 2.616 27 S HA 0.072 4.625 4.470 0.138 0.000 0.276 27 S C -1.273 173.430 174.600 0.173 0.000 1.159 27 S CA -0.736 57.540 58.200 0.126 0.000 1.000 27 S CB 1.177 64.417 63.200 0.066 0.000 1.117 27 S HN -0.286 8.092 8.310 0.112 0.000 0.464 28 F N 7.578 127.530 119.950 0.004 0.000 2.804 28 F HA 0.116 4.646 4.527 0.004 0.000 0.303 28 F C -0.415 175.387 175.800 0.004 0.000 1.154 28 F CA 1.059 59.062 58.000 0.005 0.000 1.401 28 F CB 0.227 39.231 39.000 0.007 0.000 1.106 28 F HN 0.765 9.247 8.300 0.348 0.027 0.568 29 V N -2.052 117.924 119.914 0.104 0.000 3.048 29 V HA -0.049 4.102 4.120 0.051 0.000 0.241 29 V C 1.321 177.417 176.094 0.004 0.000 1.129 29 V CA 2.027 64.358 62.300 0.051 0.000 1.128 29 V CB 0.575 32.431 31.823 0.056 0.000 0.849 29 V HN -0.561 7.592 8.190 0.114 0.105 0.475 30 E N -0.878 119.322 120.200 0.000 0.000 2.629 30 E HA 0.041 4.377 4.350 -0.023 0.000 0.197 30 E C 0.639 177.217 176.600 -0.036 0.000 0.955 30 E CA 1.414 57.804 56.400 -0.016 0.000 1.191 30 E CB 1.805 31.503 29.700 -0.002 0.000 1.175 30 E HN -0.683 7.690 8.360 0.021 0.000 0.501 31 D N -0.270 120.117 120.400 -0.021 0.000 2.192 31 D HA -0.259 4.368 4.640 -0.023 0.000 0.189 31 D C 1.269 177.518 176.300 -0.084 0.000 1.007 31 D CA 2.622 56.604 54.000 -0.031 0.000 0.859 31 D CB 0.199 41.002 40.800 0.004 0.000 0.936 31 D HN -0.263 8.109 8.370 0.003 0.000 0.447 32 L N -2.467 118.658 121.223 -0.163 0.000 2.269 32 L HA 0.063 4.274 4.340 -0.215 0.000 0.200 32 L C 0.328 177.057 176.870 -0.235 0.000 1.069 32 L CA 1.112 55.780 54.840 -0.286 0.000 0.804 32 L CB 1.582 43.241 42.059 -0.667 0.000 0.987 32 L HN -0.205 7.938 8.230 -0.146 0.000 0.468 33 G N -2.576 106.101 108.800 -0.205 0.000 2.956 33 G HA2 -0.312 3.824 3.960 -0.077 0.000 0.263 33 G HA3 -0.312 3.587 3.960 -0.102 0.000 0.263 33 G C -1.315 173.506 174.900 -0.132 0.000 1.090 33 G CA -0.393 44.633 45.100 -0.124 0.000 1.185 33 G HN -0.388 7.778 8.290 -0.207 0.000 0.566 34 A N 3.322 126.080 122.820 -0.103 0.000 2.366 34 A HA 0.273 4.552 4.320 -0.068 0.000 0.322 34 A C -0.484 177.109 177.584 0.016 0.000 1.397 34 A CA -1.479 50.537 52.037 -0.035 0.000 0.984 34 A CB 0.746 19.801 19.000 0.092 0.000 1.149 34 A HN -0.160 7.947 8.150 -0.072 0.000 0.540 35 D N 5.282 125.683 120.400 0.003 0.000 2.300 35 D HA -0.251 4.393 4.640 0.006 0.000 0.235 35 D C 1.118 177.434 176.300 0.027 0.000 1.338 35 D CA -0.368 53.638 54.000 0.010 0.000 0.903 35 D CB 0.497 41.299 40.800 0.004 0.000 1.180 35 D HN -0.172 8.190 8.370 -0.014 0.000 0.485 36 S N -2.447 113.266 115.700 0.022 0.000 2.555 36 S HA -0.312 4.176 4.470 0.031 0.000 0.230 36 S C 1.377 175.993 174.600 0.027 0.000 0.978 36 S CA 2.347 60.562 58.200 0.025 0.000 0.934 36 S CB 0.070 63.280 63.200 0.017 0.000 0.766 36 S HN 0.286 8.605 8.310 0.015 0.000 0.533 37 L N 0.550 121.788 121.223 0.026 0.000 2.463 37 L HA -0.001 4.354 4.340 0.025 0.000 0.219 37 L C 0.912 177.805 176.870 0.039 0.000 1.088 37 L CA 2.253 57.109 54.840 0.027 0.000 0.849 37 L CB 0.303 42.373 42.059 0.020 0.000 1.012 37 L HN -0.380 7.901 8.230 0.023 -0.037 0.468 38 D N -0.254 120.176 120.400 0.050 0.000 2.262 38 D HA -0.066 4.617 4.640 0.071 0.000 0.212 38 D C 1.757 178.122 176.300 0.108 0.000 0.964 38 D CA 2.794 56.840 54.000 0.077 0.000 0.875 38 D CB 0.776 41.621 40.800 0.074 0.000 0.996 38 D HN -0.057 8.394 8.370 0.043 -0.055 0.497 39 T N 2.864 117.480 114.554 0.102 0.000 2.708 39 T HA -0.274 4.166 4.350 0.149 0.000 0.266 39 T C 1.918 176.657 174.700 0.066 0.000 1.037 39 T CA 4.292 66.455 62.100 0.105 0.000 1.146 39 T CB -0.230 68.689 68.868 0.085 0.000 0.865 39 T HN 0.023 8.312 8.240 0.082 0.000 0.435 40 V N -0.014 119.930 119.914 0.050 0.000 2.214 40 V HA -0.538 3.600 4.120 0.030 0.000 0.245 40 V C 1.448 177.565 176.094 0.039 0.000 1.047 40 V CA 3.937 66.259 62.300 0.036 0.000 0.998 40 V CB -0.587 31.254 31.823 0.029 0.000 0.633 40 V HN -0.612 7.607 8.190 0.049 0.000 0.446 41 E N -1.136 119.089 120.200 0.042 0.000 2.284 41 E HA -0.430 3.941 4.350 0.035 0.000 0.200 41 E C 2.891 179.518 176.600 0.044 0.000 1.008 41 E CA 2.797 59.222 56.400 0.042 0.000 0.829 41 E CB -0.416 29.310 29.700 0.044 0.000 0.744 41 E HN -0.560 7.825 8.360 0.043 0.000 0.491 42 L N 0.138 121.391 121.223 0.050 0.000 2.007 42 L HA -0.300 4.142 4.340 0.029 -0.084 0.205 42 L C 1.553 178.438 176.870 0.025 0.000 1.073 42 L CA 3.665 58.525 54.840 0.033 0.000 0.744 42 L CB 0.214 42.293 42.059 0.033 0.000 0.898 42 L HN -0.568 7.529 8.230 0.060 0.170 0.435 43 V N -0.579 119.354 119.914 0.031 0.000 2.233 43 V HA -0.661 3.493 4.120 0.057 0.000 0.247 43 V C 1.768 177.893 176.094 0.051 0.000 1.050 43 V CA 5.180 67.505 62.300 0.043 0.000 1.010 43 V CB -0.153 31.686 31.823 0.027 0.000 0.637 43 V HN -0.108 8.101 8.190 0.032 0.000 0.444 44 M N -0.939 118.686 119.600 0.040 0.000 2.147 44 M HA -0.500 4.161 4.480 0.040 -0.157 0.253 44 M C 2.025 178.352 176.300 0.045 0.000 1.075 44 M CA 3.733 59.056 55.300 0.039 0.000 1.085 44 M CB -0.469 32.150 32.600 0.032 0.000 1.305 44 M HN -0.053 8.258 8.290 0.034 0.000 0.409 45 A N -1.327 121.517 122.820 0.040 0.000 1.841 45 A HA -0.322 4.021 4.320 0.039 0.000 0.214 45 A C 1.925 179.537 177.584 0.047 0.000 1.195 45 A CA 2.863 54.924 52.037 0.039 0.000 0.611 45 A CB -0.554 18.465 19.000 0.031 0.000 0.835 45 A HN -0.603 7.570 8.150 0.037 0.000 0.443 46 L N -0.966 120.283 121.223 0.043 0.000 2.064 46 L HA -0.458 4.104 4.340 0.010 -0.216 0.216 46 L C 2.639 179.558 176.870 0.082 0.000 1.077 46 L CA 3.891 58.758 54.840 0.045 0.000 0.766 46 L CB -0.278 41.820 42.059 0.065 0.000 0.890 46 L HN 0.456 8.596 8.230 0.035 0.111 0.435 47 E N -1.421 118.845 120.200 0.110 0.000 2.000 47 E HA -0.465 4.030 4.350 0.175 -0.040 0.199 47 E C 2.776 179.439 176.600 0.104 0.000 1.011 47 E CA 2.975 59.451 56.400 0.126 0.000 0.836 47 E CB -0.291 29.471 29.700 0.102 0.000 0.778 47 E HN 0.242 8.549 8.360 0.096 0.111 0.462 48 E N -0.785 119.461 120.200 0.076 0.000 2.130 48 E HA -0.352 4.030 4.350 0.053 0.000 0.196 48 E C 2.767 179.416 176.600 0.082 0.000 0.998 48 E CA 2.817 59.254 56.400 0.062 0.000 0.806 48 E CB -0.172 29.554 29.700 0.044 0.000 0.738 48 E HN -0.660 7.740 8.360 0.066 0.000 0.459 49 E N -0.258 120.001 120.200 0.098 0.000 2.136 49 E HA -0.291 4.125 4.350 0.110 0.000 0.208 49 E C 1.229 177.998 176.600 0.282 0.000 1.035 49 E CA 2.807 59.291 56.400 0.139 0.000 0.838 49 E CB 0.146 29.900 29.700 0.091 0.000 0.748 49 E HN 0.579 8.783 8.360 0.080 0.203 0.459 50 F N -3.842 116.083 119.950 -0.040 0.000 2.805 50 F HA 0.109 4.612 4.527 -0.041 0.000 0.317 50 F C -1.600 174.182 175.800 -0.029 0.000 1.146 50 F CA -1.015 56.956 58.000 -0.049 0.000 1.265 50 F CB 0.731 39.676 39.000 -0.091 0.000 0.992 50 F HN -0.570 7.787 8.300 0.243 0.088 0.511 51 D N 1.691 122.134 120.400 0.072 0.000 3.003 51 D HA -0.345 4.318 4.640 0.038 0.000 0.223 51 D C -1.190 175.145 176.300 0.058 0.000 1.204 51 D CA 1.696 55.715 54.000 0.032 0.000 0.828 51 D CB -0.242 40.540 40.800 -0.030 0.000 0.918 51 D HN -0.024 8.166 8.370 0.087 0.232 0.401 52 T N 0.454 115.066 114.554 0.097 0.000 2.933 52 T HA 0.215 4.616 4.350 0.086 0.000 0.305 52 T C -1.388 173.385 174.700 0.122 0.000 1.092 52 T CA -1.105 61.066 62.100 0.118 0.000 1.008 52 T CB 2.176 71.144 68.868 0.167 0.000 1.102 52 T HN -0.558 7.625 8.240 0.105 0.120 0.469 53 E N 8.563 128.818 120.200 0.092 0.000 2.069 53 E HA 0.018 4.545 4.350 0.064 -0.138 0.254 53 E C -1.190 175.444 176.600 0.057 0.000 1.088 53 E CA -1.846 54.592 56.400 0.063 0.000 1.017 53 E CB -0.397 29.322 29.700 0.031 0.000 1.226 53 E HN 0.180 8.586 8.360 0.077 0.000 0.458 54 I N 4.341 124.963 120.570 0.087 0.000 3.085 54 I HA -0.237 3.899 4.170 -0.056 0.000 0.302 54 I C -1.490 174.575 176.117 -0.087 0.000 1.234 54 I CA -1.634 59.643 61.300 -0.039 0.000 1.396 54 I CB -0.413 37.522 38.000 -0.109 0.000 1.385 54 I HN -0.481 7.813 8.210 0.140 0.000 0.533 55 P HA 0.251 4.638 4.420 -0.056 0.000 0.274 55 P C -0.567 176.672 177.300 -0.102 0.000 1.237 55 P CA -1.191 61.858 63.100 -0.084 0.000 0.793 55 P CB 1.048 32.701 31.700 -0.079 0.000 0.977 56 D N 0.757 121.116 120.400 -0.069 0.000 2.103 56 D HA -0.394 4.208 4.640 -0.065 0.000 0.190 56 D C 2.310 178.566 176.300 -0.073 0.000 0.997 56 D CA 3.526 57.488 54.000 -0.062 0.000 0.833 56 D CB -0.056 40.720 40.800 -0.040 0.000 0.961 56 D HN 0.323 8.662 8.370 -0.052 0.000 0.447 57 E N -1.287 118.875 120.200 -0.062 0.000 2.055 57 E HA -0.331 3.995 4.350 -0.041 0.000 0.209 57 E C 0.959 177.511 176.600 -0.079 0.000 1.036 57 E CA 2.967 59.334 56.400 -0.055 0.000 0.849 57 E CB -0.631 29.046 29.700 -0.040 0.000 0.767 57 E HN 0.022 8.350 8.360 -0.054 0.000 0.461 58 E N -2.294 117.833 120.200 -0.121 0.000 2.219 58 E HA -0.211 4.068 4.350 -0.120 0.000 0.198 58 E C 0.225 176.687 176.600 -0.229 0.000 0.998 58 E CA 1.855 58.138 56.400 -0.196 0.000 0.818 58 E CB -0.136 29.355 29.700 -0.349 0.000 0.741 58 E HN 0.020 8.309 8.360 -0.117 0.000 0.477 59 A N -1.662 121.049 122.820 -0.182 0.000 3.046 59 A HA -0.057 4.156 4.320 -0.179 0.000 0.259 59 A C -0.699 176.833 177.584 -0.087 0.000 1.843 59 A CA 1.140 53.092 52.037 -0.142 0.000 1.451 59 A CB -1.743 17.196 19.000 -0.102 0.000 1.025 59 A HN -0.126 7.745 8.150 -0.154 0.187 0.625 60 E N -0.577 119.574 120.200 -0.082 0.000 2.879 60 E HA 0.044 4.374 4.350 -0.034 0.000 0.206 60 E C 0.681 177.263 176.600 -0.030 0.000 0.969 60 E CA 0.791 57.165 56.400 -0.044 0.000 1.496 60 E CB 2.285 31.965 29.700 -0.033 0.000 1.454 60 E HN 0.437 8.655 8.360 -0.112 0.075 0.750 61 K N 1.361 121.741 120.400 -0.034 0.000 3.129 61 K HA 0.129 4.448 4.320 -0.002 0.000 0.241 61 K C -1.573 175.023 176.600 -0.006 0.000 1.239 61 K CA -0.833 55.449 56.287 -0.009 0.000 1.239 61 K CB -0.662 31.843 32.500 0.008 0.000 1.347 61 K HN -0.518 7.699 8.250 -0.054 0.000 0.435 62 I N -2.843 117.716 120.570 -0.018 0.000 2.864 62 I HA 0.148 4.314 4.170 -0.007 0.000 0.328 62 I C -0.517 175.598 176.117 -0.004 0.000 1.436 62 I CA 0.066 61.357 61.300 -0.015 0.000 0.821 62 I CB 0.534 38.513 38.000 -0.036 0.000 2.121 62 I HN -0.757 7.357 8.210 -0.022 0.083 0.582 63 T N 1.209 115.773 114.554 0.017 0.000 2.985 63 T HA 0.182 4.571 4.350 0.064 0.000 0.254 63 T C 0.198 174.962 174.700 0.106 0.000 1.021 63 T CA -0.598 61.535 62.100 0.056 0.000 0.957 63 T CB 0.313 69.209 68.868 0.046 0.000 1.047 63 T HN 0.138 8.386 8.240 0.014 0.000 0.511 64 T N -3.486 111.105 114.554 0.063 0.000 2.572 64 T HA 0.121 4.768 4.350 0.266 -0.136 0.244 64 T C 0.387 175.053 174.700 -0.057 0.000 0.860 64 T CA -2.561 59.603 62.100 0.105 0.000 1.125 64 T CB 2.264 71.188 68.868 0.093 0.000 1.491 64 T HN -0.835 7.417 8.240 0.020 0.000 0.532 65 V N 0.343 120.245 119.914 -0.020 0.000 2.339 65 V HA -0.165 3.776 4.120 -0.299 0.000 0.234 65 V C 1.750 177.798 176.094 -0.077 0.000 1.053 65 V CA 2.858 65.088 62.300 -0.117 0.000 1.042 65 V CB 0.259 32.075 31.823 -0.011 0.000 0.678 65 V HN 0.384 8.619 8.190 0.074 0.000 0.475 66 Q N -0.803 118.980 119.800 -0.028 0.000 2.118 66 Q HA -0.493 3.827 4.340 -0.034 0.000 0.211 66 Q C 2.232 178.219 176.000 -0.022 0.000 0.998 66 Q CA 3.164 58.953 55.803 -0.024 0.000 0.872 66 Q CB -0.476 28.258 28.738 -0.006 0.000 0.925 66 Q HN -0.226 8.043 8.270 -0.002 0.000 0.414 67 A N -1.762 121.051 122.820 -0.011 0.000 1.873 67 A HA -0.448 3.880 4.320 0.013 0.000 0.219 67 A C 1.654 179.251 177.584 0.021 0.000 1.269 67 A CA 3.162 55.202 52.037 0.005 0.000 0.671 67 A CB -1.227 17.775 19.000 0.003 0.000 0.842 67 A HN -0.574 7.572 8.150 -0.007 -0.000 0.460 68 A N -1.010 121.808 122.820 -0.004 0.000 1.873 68 A HA -0.374 4.040 4.320 0.157 0.000 0.218 68 A C 2.267 179.843 177.584 -0.012 0.000 1.193 68 A CA 2.912 54.968 52.037 0.032 0.000 0.629 68 A CB -0.829 18.137 19.000 -0.057 0.000 0.826 68 A HN -0.570 7.551 8.150 -0.047 0.000 0.447 69 I N -2.292 118.236 120.570 -0.069 0.000 2.381 69 I HA -0.547 3.535 4.170 -0.148 0.000 0.255 69 I C 2.061 178.131 176.117 -0.079 0.000 1.140 69 I CA 4.012 65.252 61.300 -0.099 0.000 1.404 69 I CB -0.551 37.400 38.000 -0.083 0.000 1.075 69 I HN -0.315 7.849 8.210 -0.077 0.000 0.433 70 D N -1.300 119.087 120.400 -0.022 0.000 2.162 70 D HA -0.261 4.363 4.640 -0.027 0.000 0.203 70 D C 1.755 178.085 176.300 0.051 0.000 0.967 70 D CA 2.689 56.690 54.000 0.001 0.000 0.840 70 D CB 0.246 41.057 40.800 0.018 0.000 0.972 70 D HN 0.323 8.524 8.370 -0.006 0.165 0.482 71 Y N 0.882 121.158 120.300 -0.041 0.000 2.200 71 Y HA -0.242 4.326 4.550 0.030 0.000 0.290 71 Y C 2.105 177.996 175.900 -0.016 0.000 1.137 71 Y CA 2.545 60.641 58.100 -0.007 0.000 1.163 71 Y CB -0.032 38.421 38.460 -0.012 0.000 0.988 71 Y HN -0.527 7.748 8.280 0.170 0.107 0.518 72 I N -4.042 116.243 120.570 -0.475 0.000 2.761 72 I HA -0.405 3.255 4.170 -0.850 0.000 0.261 72 I C 1.377 177.274 176.117 -0.367 0.000 1.198 72 I CA 0.663 61.590 61.300 -0.622 0.000 1.482 72 I CB -2.102 35.536 38.000 -0.602 0.000 1.100 72 I HN 0.369 8.420 8.210 -0.265 0.000 0.445 73 N N -0.365 118.209 118.700 -0.210 0.000 2.022 73 N HA -0.182 4.463 4.740 -0.157 0.000 0.195 73 N C 1.321 176.778 175.510 -0.087 0.000 1.063 73 N CA 2.928 55.896 53.050 -0.136 0.000 0.851 73 N CB 0.763 39.197 38.487 -0.089 0.000 1.050 73 N HN -0.384 7.741 8.380 -0.166 0.156 0.425 74 G N -4.834 103.928 108.800 -0.063 0.000 3.815 74 G HA2 0.121 4.067 3.960 -0.023 0.000 0.265 74 G HA3 0.121 4.012 3.960 -0.115 0.000 0.265 74 G C -1.738 173.086 174.900 -0.127 0.000 1.026 74 G CA -0.225 44.830 45.100 -0.075 0.000 0.868 74 G HN -0.518 7.740 8.290 -0.052 0.000 0.476 75 H N -3.053 116.061 119.070 0.072 0.000 4.119 75 H HA -0.418 4.473 4.556 0.401 -0.095 0.268 75 H C -1.216 174.186 175.328 0.123 0.000 0.633 75 H CA -0.126 56.045 56.048 0.204 0.000 0.755 75 H CB -1.050 28.839 29.762 0.211 0.000 1.211 75 H HN -0.583 7.663 8.280 0.076 0.079 0.305 76 Q N 4.221 124.188 119.800 0.279 0.000 2.858 76 Q HA -0.244 4.120 4.340 0.040 0.000 0.326 76 Q C -1.089 174.969 176.000 0.097 0.000 1.176 76 Q CA 0.926 56.811 55.803 0.137 0.000 1.124 76 Q CB -0.853 27.963 28.738 0.129 0.000 1.044 76 Q HN 0.359 8.836 8.270 0.344 0.000 0.423 77 A N 0.000 122.724 122.820 -0.160 0.000 0.000 77 A HA 0.000 4.344 4.320 0.041 0.000 0.000 77 A CA 0.000 51.942 52.037 -0.159 0.000 0.000 77 A CB 0.000 18.684 19.000 -0.527 0.000 0.000 77 A HN 0.000 8.051 8.150 -0.165 0.000 0.000