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 1g84_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRDFTPPTVK ILQSSSDGGG HFPPTIQLLc LVSGYTPGTI NITWLEDGQV DATA SEQUENCE MDVDLSTAST TQEGELASTQ SELTLSQKHW LSDRTYTcQV TYQGHTFEDS DATA SEQUENCE TKKSA 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 4.483 4.470 0.022 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 R N 3.181 123.703 120.500 0.036 0.000 3.124 2 R HA 0.169 4.539 4.340 0.049 0.000 0.212 2 R C -1.631 174.709 176.300 0.068 0.000 1.677 2 R CA -0.685 55.443 56.100 0.047 0.000 1.186 2 R CB 0.487 30.808 30.300 0.034 0.000 1.571 2 R HN 0.121 8.412 8.270 0.036 0.000 0.583 3 D N 1.367 121.828 120.400 0.103 0.000 2.383 3 D HA 0.028 4.711 4.640 0.071 0.000 0.248 3 D C 0.265 176.719 176.300 0.258 0.000 1.170 3 D CA -0.830 53.254 54.000 0.139 0.000 0.977 3 D CB 0.825 41.736 40.800 0.184 0.000 1.120 3 D HN -0.185 8.247 8.370 0.103 0.000 0.481 4 F N -2.660 117.303 119.950 0.022 0.000 2.170 4 F HA -0.379 4.176 4.527 0.045 0.000 0.315 4 F C -0.694 175.121 175.800 0.026 0.000 0.130 4 F CA 1.161 59.181 58.000 0.033 0.000 0.904 4 F CB -0.099 38.920 39.000 0.032 0.000 4.095 4 F HN -0.051 8.229 8.300 -0.034 0.000 0.165 5 T N -0.209 114.529 114.554 0.307 0.000 2.841 5 T HA 0.320 4.742 4.350 0.120 0.000 0.296 5 T C -2.635 172.154 174.700 0.149 0.000 1.166 5 T CA -2.293 59.906 62.100 0.165 0.000 1.007 5 T CB 1.106 70.038 68.868 0.108 0.000 1.253 5 T HN -0.203 8.323 8.240 0.477 0.000 0.511 6 P HA 0.319 4.732 4.420 -0.012 0.000 0.276 6 P C -2.223 175.125 177.300 0.080 0.000 1.264 6 P CA -2.002 61.117 63.100 0.032 0.000 0.769 6 P CB -0.814 30.891 31.700 0.008 0.000 0.840 7 P HA 0.141 4.826 4.420 0.442 0.000 0.277 7 P C -0.851 176.516 177.300 0.112 0.000 1.240 7 P CA -0.901 62.329 63.100 0.217 0.000 0.798 7 P CB 1.220 32.907 31.700 -0.022 0.000 0.979 8 T N -0.295 114.405 114.554 0.243 0.000 3.032 8 T HA 0.144 4.450 4.350 -0.073 0.000 0.312 8 T C -2.275 172.475 174.700 0.084 0.000 1.078 8 T CA -0.767 61.370 62.100 0.062 0.000 1.028 8 T CB 2.142 71.033 68.868 0.039 0.000 1.091 8 T HN 0.007 8.571 8.240 0.540 0.000 0.457 9 V N 3.844 123.661 119.914 -0.161 0.000 2.823 9 V HA 0.525 4.822 4.120 0.014 -0.168 0.312 9 V C -1.824 174.165 176.094 -0.175 0.000 1.072 9 V CA -2.574 59.629 62.300 -0.161 0.000 0.937 9 V CB 3.346 34.983 31.823 -0.310 0.000 1.013 9 V HN 0.208 8.188 8.190 -0.351 0.000 0.430 10 K N 5.998 126.361 120.400 -0.063 0.000 2.433 10 K HA 0.220 4.519 4.320 -0.036 0.000 0.252 10 K C -1.793 174.817 176.600 0.017 0.000 1.015 10 K CA -1.574 54.700 56.287 -0.021 0.000 0.860 10 K CB 4.018 36.520 32.500 0.004 0.000 1.359 10 K HN 0.317 8.509 8.250 -0.020 0.045 0.452 11 I N 1.323 121.921 120.570 0.047 0.000 2.478 11 I HA 0.182 4.411 4.170 0.098 0.000 0.287 11 I C -1.888 174.284 176.117 0.092 0.000 1.042 11 I CA -1.626 59.725 61.300 0.085 0.000 1.067 11 I CB 1.553 39.612 38.000 0.098 0.000 1.233 11 I HN 0.193 8.430 8.210 0.045 0.000 0.431 12 L N 8.309 129.600 121.223 0.112 0.000 2.356 12 L HA 0.348 4.727 4.340 0.065 0.000 0.277 12 L C -1.637 175.282 176.870 0.081 0.000 0.996 12 L CA -1.233 53.656 54.840 0.082 0.000 0.822 12 L CB 2.445 44.543 42.059 0.064 0.000 1.256 12 L HN 0.658 8.865 8.230 0.152 0.114 0.413 13 Q N 1.548 121.374 119.800 0.043 0.000 2.274 13 Q HA 0.189 4.534 4.340 0.009 0.000 0.260 13 Q C -0.923 175.053 176.000 -0.041 0.000 0.974 13 Q CA -1.872 53.931 55.803 -0.000 0.000 0.876 13 Q CB 1.664 30.396 28.738 -0.010 0.000 1.297 13 Q HN 0.338 8.630 8.270 0.037 0.000 0.446 14 S N 2.312 117.963 115.700 -0.082 0.000 2.158 14 S HA 0.212 4.637 4.470 -0.076 0.000 0.160 14 S C -0.285 174.229 174.600 -0.143 0.000 1.693 14 S CA -0.438 57.707 58.200 -0.092 0.000 1.251 14 S CB 0.006 63.164 63.200 -0.070 0.000 1.153 14 S HN 0.236 8.386 8.310 -0.103 0.098 0.439 15 S N 5.193 120.790 115.700 -0.173 0.000 2.641 15 S HA 0.104 4.437 4.470 -0.229 0.000 0.239 15 S C 1.174 175.678 174.600 -0.160 0.000 1.081 15 S CA 1.228 59.292 58.200 -0.227 0.000 0.904 15 S CB 0.188 63.167 63.200 -0.369 0.000 0.803 15 S HN 0.186 8.406 8.310 -0.151 0.000 0.510 16 S N 2.782 118.408 115.700 -0.124 0.000 3.324 16 S HA 0.095 4.512 4.470 -0.089 0.000 0.229 16 S C -1.181 173.377 174.600 -0.071 0.000 1.417 16 S CA 0.298 58.446 58.200 -0.087 0.000 1.211 16 S CB -0.517 62.644 63.200 -0.065 0.000 1.157 16 S HN -0.068 8.170 8.310 -0.119 0.000 0.491 17 D N 0.186 120.538 120.400 -0.080 0.000 2.563 17 D HA 0.198 4.802 4.640 -0.060 0.000 0.256 17 D C -0.095 176.159 176.300 -0.076 0.000 1.400 17 D CA -0.266 53.692 54.000 -0.070 0.000 0.800 17 D CB 1.476 42.234 40.800 -0.070 0.000 1.145 17 D HN -0.491 7.735 8.370 -0.094 0.087 0.501 18 G N -0.310 108.444 108.800 -0.076 0.000 2.563 18 G HA2 0.135 4.044 3.960 -0.085 0.000 0.283 18 G HA3 0.135 4.057 3.960 -0.062 0.000 0.283 18 G C -0.964 173.899 174.900 -0.061 0.000 1.309 18 G CA -0.195 44.862 45.100 -0.071 0.000 1.022 18 G HN -0.743 7.500 8.290 -0.077 0.000 0.501 19 G N -1.882 106.888 108.800 -0.050 0.000 2.649 19 G HA2 -0.026 3.910 3.960 -0.040 0.000 0.290 19 G HA3 -0.026 3.904 3.960 -0.050 0.000 0.290 19 G C -1.119 173.775 174.900 -0.010 0.000 1.426 19 G CA -0.029 45.047 45.100 -0.040 0.000 0.794 19 G HN -0.201 8.064 8.290 -0.041 0.000 0.483 20 G N -1.388 107.395 108.800 -0.029 0.000 2.707 20 G HA2 0.308 4.217 3.960 -0.084 0.000 0.231 20 G HA3 0.308 4.176 3.960 -0.154 0.000 0.231 20 G C -0.379 174.554 174.900 0.054 0.000 1.246 20 G CA 1.830 46.886 45.100 -0.074 0.000 0.852 20 G HN 0.757 9.023 8.290 -0.041 0.000 0.584 21 H N -1.456 117.671 119.070 0.095 0.000 3.770 21 H HA -0.454 4.159 4.556 0.095 0.000 0.267 21 H C -1.188 174.301 175.328 0.268 0.000 0.747 21 H CA 0.235 56.377 56.048 0.155 0.000 0.948 21 H CB 0.039 29.920 29.762 0.199 0.000 1.026 21 H HN 0.061 8.243 8.280 -0.163 0.000 0.629 22 F N -3.580 116.455 119.950 0.142 0.000 2.057 22 F HA -0.282 4.267 4.527 0.036 0.000 0.435 22 F C -2.106 173.713 175.800 0.032 0.000 1.192 22 F CA -0.199 57.834 58.000 0.055 0.000 1.395 22 F CB -0.089 38.933 39.000 0.037 0.000 2.318 22 F HN -0.124 8.345 8.300 0.280 0.000 0.716 23 P HA 0.217 4.679 4.420 0.069 0.000 0.278 23 P C -2.584 174.772 177.300 0.093 0.000 1.238 23 P CA -1.189 61.960 63.100 0.081 0.000 0.794 23 P CB -0.060 31.657 31.700 0.029 0.000 0.955 24 P HA 0.166 4.594 4.420 0.014 0.000 0.279 24 P C -0.698 176.601 177.300 -0.001 0.000 1.239 24 P CA -0.501 62.610 63.100 0.018 0.000 0.789 24 P CB 1.147 32.851 31.700 0.007 0.000 0.933 25 T N -3.003 111.524 114.554 -0.044 0.000 2.618 25 T HA 0.514 4.919 4.350 -0.042 -0.080 0.293 25 T C -1.869 172.734 174.700 -0.162 0.000 1.093 25 T CA -2.265 59.793 62.100 -0.069 0.000 1.061 25 T CB 3.419 72.261 68.868 -0.043 0.000 1.498 25 T HN -0.234 7.969 8.240 -0.062 0.000 0.494 26 I N -0.545 119.918 120.570 -0.178 0.000 2.533 26 I HA 0.188 4.168 4.170 -0.315 0.000 0.290 26 I C -3.034 172.962 176.117 -0.201 0.000 1.056 26 I CA -1.280 59.854 61.300 -0.275 0.000 1.057 26 I CB 3.936 41.685 38.000 -0.418 0.000 1.240 26 I HN 0.375 8.508 8.210 -0.129 0.000 0.423 27 Q N 7.901 127.590 119.800 -0.184 0.000 2.644 27 Q HA 0.563 5.131 4.340 -0.143 -0.314 0.245 27 Q C -1.136 174.807 176.000 -0.095 0.000 1.064 27 Q CA -1.575 54.148 55.803 -0.133 0.000 0.860 27 Q CB 0.770 29.446 28.738 -0.103 0.000 1.145 27 Q HN -0.035 8.010 8.270 -0.202 0.104 0.515 28 L N 2.750 123.920 121.223 -0.088 0.000 2.270 28 L HA 0.248 4.805 4.340 0.054 -0.185 0.286 28 L C -0.595 176.367 176.870 0.154 0.000 1.059 28 L CA -0.750 54.120 54.840 0.050 0.000 0.839 28 L CB -0.294 41.842 42.059 0.128 0.000 1.221 28 L HN -0.370 7.772 8.230 -0.147 0.000 0.431 29 L N -0.698 120.633 121.223 0.181 0.000 2.313 29 L HA 0.583 5.173 4.340 0.349 -0.040 0.283 29 L C -0.743 176.300 176.870 0.288 0.000 1.013 29 L CA -1.785 53.206 54.840 0.251 0.000 0.816 29 L CB 1.696 43.823 42.059 0.114 0.000 1.236 29 L HN 0.521 8.741 8.230 0.119 0.082 0.419 30 c N 3.065 121.894 118.600 0.382 0.000 2.382 30 c HA 0.139 4.852 4.570 0.143 -0.058 0.363 30 c C -1.347 172.823 174.090 0.133 0.000 1.213 30 c CA -0.129 56.307 56.329 0.178 0.000 2.363 30 c CB 1.703 44.212 42.510 -0.001 0.000 2.397 30 c HN 0.755 9.252 8.230 0.601 0.094 0.573 31 L N 2.959 124.229 121.223 0.078 0.000 2.324 31 L HA 0.461 4.849 4.340 0.081 0.000 0.274 31 L C -2.180 174.734 176.870 0.073 0.000 1.012 31 L CA -0.731 54.150 54.840 0.068 0.000 0.859 31 L CB 0.659 42.745 42.059 0.044 0.000 1.224 31 L HN 0.426 8.582 8.230 0.053 0.105 0.429 32 V N 9.429 129.419 119.914 0.128 0.000 2.443 32 V HA 0.821 5.353 4.120 0.231 -0.273 0.293 32 V C -1.886 174.307 176.094 0.165 0.000 1.021 32 V CA -1.655 60.813 62.300 0.280 0.000 0.848 32 V CB 2.307 34.362 31.823 0.387 0.000 0.998 32 V HN 0.333 8.598 8.190 0.125 0.000 0.424 33 S N 7.124 122.805 115.700 -0.032 0.000 2.752 33 S HA 0.575 4.688 4.470 -0.828 -0.140 0.284 33 S C 0.194 174.594 174.600 -0.333 0.000 1.189 33 S CA -1.645 56.315 58.200 -0.400 0.000 0.835 33 S CB 2.606 65.693 63.200 -0.189 0.000 1.192 33 S HN 0.295 8.666 8.310 0.101 0.000 0.506 34 G N 0.505 109.113 108.800 -0.319 0.000 2.708 34 G HA2 -0.357 3.540 3.960 -0.105 0.000 0.229 34 G HA3 -0.357 3.577 3.960 -0.042 0.000 0.229 34 G C -0.321 174.536 174.900 -0.071 0.000 1.236 34 G CA 0.870 45.891 45.100 -0.131 0.000 0.749 34 G HN -0.187 7.802 8.290 -0.336 0.099 0.515 35 Y N 0.373 120.756 120.300 0.139 0.000 2.550 35 Y HA -0.127 4.556 4.550 0.221 0.000 0.343 35 Y C 0.088 176.084 175.900 0.161 0.000 1.245 35 Y CA -2.133 56.105 58.100 0.229 0.000 1.462 35 Y CB -0.089 38.655 38.460 0.474 0.000 1.340 35 Y HN -0.572 7.609 8.280 -0.015 0.090 0.604 36 T N -0.269 114.571 114.554 0.477 0.000 0.541 36 T HA -0.400 4.039 4.350 0.149 0.000 0.774 36 T C -1.702 173.028 174.700 0.051 0.000 0.992 36 T CA 0.325 62.584 62.100 0.266 0.000 4.077 36 T CB -0.292 68.814 68.868 0.396 0.000 2.303 36 T HN 0.354 8.929 8.240 0.559 0.000 0.398 37 P HA -0.027 4.356 4.420 -0.062 0.000 0.231 37 P C -0.239 177.033 177.300 -0.046 0.000 1.168 37 P CA 1.431 64.493 63.100 -0.064 0.000 0.779 37 P CB 0.518 32.158 31.700 -0.100 0.000 0.844 38 G N -4.608 104.182 108.800 -0.017 0.000 2.884 38 G HA2 0.063 4.008 3.960 -0.024 0.000 0.198 38 G HA3 0.063 4.024 3.960 0.002 0.000 0.198 38 G C -1.391 173.518 174.900 0.015 0.000 1.083 38 G CA -0.096 45.000 45.100 -0.007 0.000 0.740 38 G HN -0.268 7.991 8.290 0.010 0.037 0.690 39 T N -2.278 112.331 114.554 0.091 0.000 2.695 39 T HA 0.021 4.552 4.350 0.302 0.000 0.287 39 T C -1.803 173.043 174.700 0.243 0.000 1.867 39 T CA -0.530 61.700 62.100 0.216 0.000 0.988 39 T CB 1.474 70.414 68.868 0.119 0.000 2.038 39 T HN -0.777 7.528 8.240 0.108 0.000 0.511 40 I N -3.938 116.763 120.570 0.218 0.000 4.787 40 I HA 0.348 4.501 4.170 -0.027 0.000 0.181 40 I C -1.616 174.438 176.117 -0.105 0.000 1.094 40 I CA -2.425 58.791 61.300 -0.141 0.000 1.670 40 I CB 1.822 39.319 38.000 -0.838 0.000 1.325 40 I HN 0.016 8.486 8.210 0.434 0.000 0.439 41 N N -1.424 117.157 118.700 -0.198 0.000 2.404 41 N HA 0.248 4.972 4.740 -0.027 0.000 0.297 41 N C -1.741 173.720 175.510 -0.083 0.000 1.163 41 N CA -0.864 52.136 53.050 -0.083 0.000 0.864 41 N CB 2.957 41.415 38.487 -0.048 0.000 1.247 41 N HN -0.303 7.738 8.380 -0.355 0.126 0.510 42 I N 0.939 121.518 120.570 0.015 0.000 2.418 42 I HA 0.244 4.429 4.170 0.026 0.000 0.287 42 I C -0.896 175.315 176.117 0.156 0.000 1.008 42 I CA -1.068 60.285 61.300 0.089 0.000 1.104 42 I CB 0.135 38.234 38.000 0.165 0.000 1.264 42 I HN 0.311 8.544 8.210 0.039 0.000 0.438 43 T N 7.477 122.116 114.554 0.143 0.000 2.840 43 T HA 0.216 4.786 4.350 0.368 0.000 0.317 43 T C -2.077 172.731 174.700 0.180 0.000 1.401 43 T CA -0.647 61.592 62.100 0.232 0.000 1.028 43 T CB 2.769 71.698 68.868 0.102 0.000 1.317 43 T HN -0.063 8.167 8.240 -0.017 0.000 0.495 44 W N 0.563 121.898 121.300 0.059 0.000 3.042 44 W HA 0.422 5.390 4.660 0.084 -0.257 0.337 44 W C -1.294 175.266 176.519 0.069 0.000 1.086 44 W CA -1.029 56.363 57.345 0.078 0.000 1.236 44 W CB 2.547 32.066 29.460 0.097 0.000 1.381 44 W HN 0.299 8.742 8.180 0.438 0.000 0.472 45 L N 3.616 124.971 121.223 0.220 0.000 2.283 45 L HA 0.196 4.611 4.340 0.125 0.000 0.287 45 L C -1.201 175.759 176.870 0.150 0.000 1.073 45 L CA -0.553 54.370 54.840 0.138 0.000 0.822 45 L CB 1.077 43.174 42.059 0.062 0.000 1.186 45 L HN 0.808 9.052 8.230 0.164 0.085 0.436 46 E N 6.489 126.767 120.200 0.130 0.000 2.231 46 E HA 0.252 4.850 4.350 0.108 -0.182 0.277 46 E C -1.222 175.387 176.600 0.015 0.000 0.999 46 E CA -1.166 55.291 56.400 0.096 0.000 0.827 46 E CB 1.974 31.751 29.700 0.129 0.000 1.101 46 E HN 0.158 8.592 8.360 0.122 0.000 0.393 47 D N 6.370 126.734 120.400 -0.060 0.000 2.358 47 D HA 0.266 4.877 4.640 -0.049 0.000 0.253 47 D C -1.348 174.870 176.300 -0.137 0.000 1.288 47 D CA 0.063 54.010 54.000 -0.088 0.000 0.950 47 D CB 1.625 42.363 40.800 -0.103 0.000 1.197 47 D HN 0.232 8.443 8.370 -0.120 0.087 0.550 48 G N 1.805 110.552 108.800 -0.089 0.000 4.338 48 G HA2 -0.083 3.807 3.960 -0.118 0.000 0.195 48 G HA3 -0.083 3.795 3.960 -0.137 0.000 0.195 48 G C -1.915 172.943 174.900 -0.069 0.000 1.164 48 G CA 0.759 45.795 45.100 -0.106 0.000 0.872 48 G HN 0.200 8.460 8.290 -0.050 0.000 0.301 49 Q N -1.759 118.034 119.800 -0.013 0.000 3.369 49 Q HA 0.053 4.404 4.340 0.018 0.000 0.179 49 Q C -2.071 174.008 176.000 0.132 0.000 0.842 49 Q CA 0.475 56.293 55.803 0.025 0.000 1.285 49 Q CB 1.396 30.106 28.738 -0.047 0.000 1.535 49 Q HN -0.652 8.028 8.270 0.018 -0.400 0.624 50 V N 4.841 124.818 119.914 0.105 0.000 3.226 50 V HA -0.039 4.325 4.120 0.158 -0.150 0.385 50 V C -0.416 175.737 176.094 0.098 0.000 1.268 50 V CA 0.053 62.424 62.300 0.117 0.000 1.443 50 V CB -1.852 30.026 31.823 0.091 0.000 1.290 50 V HN 0.394 8.551 8.190 0.069 0.075 0.490 51 M N -1.886 117.790 119.600 0.127 0.000 2.357 51 M HA 0.041 4.561 4.480 0.066 0.000 0.266 51 M C 0.650 176.996 176.300 0.078 0.000 1.095 51 M CA 1.598 56.956 55.300 0.096 0.000 1.156 51 M CB 0.582 33.243 32.600 0.102 0.000 1.365 51 M HN -0.501 7.792 8.290 0.181 0.106 0.447 52 D N 1.671 122.127 120.400 0.093 0.000 2.058 52 D HA -0.076 4.562 4.640 -0.003 0.000 0.258 52 D C 0.568 176.849 176.300 -0.032 0.000 1.192 52 D CA 1.088 55.074 54.000 -0.024 0.000 0.967 52 D CB 1.385 42.027 40.800 -0.263 0.000 1.217 52 D HN -0.344 8.147 8.370 0.202 0.000 0.515 53 V N -1.245 118.625 119.914 -0.073 0.000 2.982 53 V HA 0.055 4.157 4.120 -0.030 0.000 0.368 53 V C -2.050 174.008 176.094 -0.060 0.000 1.350 53 V CA -0.276 61.993 62.300 -0.051 0.000 1.251 53 V CB -0.074 31.720 31.823 -0.048 0.000 1.284 53 V HN -0.058 8.058 8.190 -0.123 0.000 0.533 54 D N 1.168 121.536 120.400 -0.054 0.000 2.441 54 D HA 0.251 5.059 4.640 -0.062 -0.205 0.221 54 D C -0.972 175.315 176.300 -0.022 0.000 1.156 54 D CA -1.216 52.763 54.000 -0.035 0.000 0.896 54 D CB -0.776 40.036 40.800 0.020 0.000 1.028 54 D HN -0.535 7.733 8.370 -0.048 0.073 0.509 55 L N 0.164 121.338 121.223 -0.082 0.000 2.376 55 L HA 0.617 4.910 4.340 -0.079 0.000 0.258 55 L C -2.429 174.266 176.870 -0.291 0.000 1.013 55 L CA -1.960 52.807 54.840 -0.121 0.000 0.822 55 L CB 3.576 45.592 42.059 -0.070 0.000 1.388 55 L HN -0.477 7.691 8.230 -0.102 0.000 0.413 56 S N 0.168 115.574 115.700 -0.491 0.000 2.502 56 S HA 0.373 4.444 4.470 -0.734 -0.041 0.304 56 S C -0.812 173.426 174.600 -0.604 0.000 1.097 56 S CA -1.224 56.375 58.200 -1.001 0.000 1.045 56 S CB 2.315 63.916 63.200 -2.665 0.000 1.019 56 S HN 0.137 8.228 8.310 -0.364 0.000 0.481 57 T N 0.952 115.328 114.554 -0.298 0.000 2.906 57 T HA 0.329 4.745 4.350 0.110 0.000 0.295 57 T C -1.935 172.836 174.700 0.118 0.000 1.075 57 T CA -1.631 60.469 62.100 -0.000 0.000 1.005 57 T CB 3.094 71.951 68.868 -0.019 0.000 1.136 57 T HN 0.022 8.070 8.240 -0.321 0.000 0.498 58 A N 1.992 124.920 122.820 0.180 0.000 2.413 58 A HA 0.873 5.353 4.320 0.163 -0.061 0.307 58 A C -1.820 175.827 177.584 0.106 0.000 1.087 58 A CA -1.886 50.256 52.037 0.176 0.000 0.750 58 A CB 3.035 22.177 19.000 0.238 0.000 1.296 58 A HN 0.297 8.548 8.150 0.169 0.000 0.423 59 S N -0.057 115.693 115.700 0.083 0.000 2.681 59 S HA 0.448 4.948 4.470 0.050 0.000 0.299 59 S C -1.122 173.506 174.600 0.048 0.000 1.113 59 S CA -1.029 57.203 58.200 0.053 0.000 1.013 59 S CB 1.689 64.909 63.200 0.034 0.000 1.076 59 S HN 1.063 9.310 8.310 0.088 0.115 0.534 60 T N 3.047 117.620 114.554 0.030 0.000 2.859 60 T HA 0.950 5.311 4.350 0.018 0.000 0.281 60 T C -0.375 174.322 174.700 -0.004 0.000 1.005 60 T CA -1.284 60.826 62.100 0.016 0.000 1.025 60 T CB 1.757 70.638 68.868 0.021 0.000 0.977 60 T HN 0.056 8.312 8.240 0.026 0.000 0.458 61 T N 2.857 117.395 114.554 -0.027 0.000 2.864 61 T HA 0.348 4.684 4.350 -0.023 0.000 0.299 61 T C -1.827 172.841 174.700 -0.053 0.000 1.166 61 T CA -1.533 60.546 62.100 -0.034 0.000 1.007 61 T CB 2.374 71.222 68.868 -0.033 0.000 1.219 61 T HN 0.469 8.611 8.240 -0.044 0.072 0.506 62 Q N 0.587 120.360 119.800 -0.044 0.000 2.271 62 Q HA 0.105 4.409 4.340 -0.060 0.000 0.258 62 Q C -0.929 175.040 176.000 -0.051 0.000 0.936 62 Q CA -0.497 55.277 55.803 -0.049 0.000 0.909 62 Q CB 1.853 30.570 28.738 -0.035 0.000 1.253 62 Q HN 0.110 8.360 8.270 -0.034 0.000 0.440 63 E N 5.471 125.634 120.200 -0.062 0.000 3.786 63 E HA 0.152 4.474 4.350 -0.046 0.000 0.215 63 E C 0.162 176.734 176.600 -0.047 0.000 1.188 63 E CA -0.622 55.744 56.400 -0.057 0.000 1.248 63 E CB 1.128 30.784 29.700 -0.073 0.000 1.260 63 E HN 0.363 8.680 8.360 -0.072 0.000 0.426 64 G N 3.774 112.552 108.800 -0.038 0.000 2.687 64 G HA2 -0.371 3.573 3.960 -0.027 0.000 0.303 64 G HA3 -0.371 3.572 3.960 -0.029 0.000 0.303 64 G C -0.204 174.675 174.900 -0.035 0.000 1.209 64 G CA 0.993 46.074 45.100 -0.032 0.000 0.968 64 G HN 0.184 8.452 8.290 -0.036 0.000 0.549 65 E N 5.290 125.470 120.200 -0.034 0.000 2.474 65 E HA 0.074 4.402 4.350 -0.037 0.000 0.195 65 E C -0.588 175.987 176.600 -0.043 0.000 1.039 65 E CA -0.413 55.965 56.400 -0.036 0.000 0.881 65 E CB 0.719 30.403 29.700 -0.027 0.000 0.970 65 E HN 0.072 8.413 8.360 -0.031 0.000 0.486 66 L N -2.231 118.962 121.223 -0.051 0.000 2.299 66 L HA 0.540 4.848 4.340 -0.054 0.000 0.268 66 L C -1.515 175.292 176.870 -0.105 0.000 1.012 66 L CA -1.364 53.435 54.840 -0.069 0.000 0.816 66 L CB 2.613 44.632 42.059 -0.067 0.000 1.355 66 L HN -0.465 7.566 8.230 -0.050 0.169 0.457 67 A N -1.541 121.171 122.820 -0.180 0.000 2.335 67 A HA 0.453 4.781 4.320 -0.154 -0.100 0.304 67 A C -1.853 175.487 177.584 -0.407 0.000 1.118 67 A CA -1.298 50.598 52.037 -0.235 0.000 0.757 67 A CB 1.867 20.756 19.000 -0.185 0.000 1.188 67 A HN 0.006 7.905 8.150 -0.214 0.123 0.460 68 S N 3.483 119.030 115.700 -0.256 0.000 2.429 68 S HA 0.136 4.401 4.470 -0.341 0.000 0.302 68 S C -1.461 173.047 174.600 -0.154 0.000 1.115 68 S CA -0.624 57.437 58.200 -0.231 0.000 1.095 68 S CB 0.845 63.971 63.200 -0.124 0.000 0.987 68 S HN 0.453 8.568 8.310 -0.166 0.095 0.474 69 T N 8.747 123.223 114.554 -0.131 0.000 2.815 69 T HA 0.488 5.009 4.350 0.014 -0.162 0.289 69 T C -1.993 172.753 174.700 0.076 0.000 1.000 69 T CA -0.604 61.510 62.100 0.023 0.000 0.958 69 T CB 2.391 71.347 68.868 0.148 0.000 0.944 69 T HN 1.109 9.101 8.240 -0.202 0.127 0.442 70 Q N 8.353 128.194 119.800 0.069 0.000 2.274 70 Q HA 0.363 4.759 4.340 0.093 0.000 0.256 70 Q C -1.142 174.943 176.000 0.142 0.000 0.927 70 Q CA -1.295 54.562 55.803 0.090 0.000 0.939 70 Q CB 1.297 30.070 28.738 0.058 0.000 1.201 70 Q HN 0.142 8.442 8.270 0.051 0.000 0.426 71 S N 6.753 122.577 115.700 0.207 0.000 2.509 71 S HA 0.222 4.984 4.470 0.316 -0.102 0.297 71 S C -0.611 174.207 174.600 0.363 0.000 1.118 71 S CA -0.330 58.089 58.200 0.366 0.000 1.074 71 S CB 1.766 65.268 63.200 0.504 0.000 1.038 71 S HN 0.821 9.144 8.310 0.189 0.101 0.498 72 E N 1.246 121.583 120.200 0.229 0.000 2.369 72 E HA 0.346 4.814 4.350 0.082 -0.068 0.270 72 E C -2.612 173.718 176.600 -0.449 0.000 0.909 72 E CA -2.107 54.284 56.400 -0.015 0.000 0.775 72 E CB 3.464 33.142 29.700 -0.036 0.000 1.270 72 E HN 0.973 9.302 8.360 0.192 0.146 0.445 73 L N 1.316 122.263 121.223 -0.462 0.000 2.408 73 L HA 0.411 4.259 4.340 -0.821 0.000 0.268 73 L C -2.149 174.531 176.870 -0.317 0.000 0.986 73 L CA -0.710 53.742 54.840 -0.645 0.000 0.820 73 L CB 3.578 45.150 42.059 -0.813 0.000 1.303 73 L HN 0.224 8.255 8.230 -0.237 0.058 0.411 74 T N 5.407 119.800 114.554 -0.268 0.000 2.949 74 T HA 0.982 5.515 4.350 -0.152 -0.274 0.300 74 T C -1.549 173.081 174.700 -0.117 0.000 0.988 74 T CA -1.137 60.866 62.100 -0.163 0.000 0.993 74 T CB 1.404 70.193 68.868 -0.132 0.000 0.984 74 T HN 0.259 8.312 8.240 -0.310 0.000 0.442 75 L N 1.784 122.955 121.223 -0.087 0.000 2.434 75 L HA 0.537 4.851 4.340 -0.043 0.000 0.260 75 L C -2.463 174.397 176.870 -0.016 0.000 0.983 75 L CA -1.599 53.226 54.840 -0.026 0.000 0.820 75 L CB 3.934 46.035 42.059 0.071 0.000 1.361 75 L HN -0.033 8.133 8.230 -0.106 0.000 0.410 76 S N 0.507 116.191 115.700 -0.028 0.000 2.549 76 S HA -0.177 4.286 4.470 -0.012 0.000 0.283 76 S C 0.831 175.492 174.600 0.103 0.000 1.320 76 S CA 1.250 59.448 58.200 -0.004 0.000 1.058 76 S CB 0.714 63.871 63.200 -0.071 0.000 0.882 76 S HN 0.389 8.643 8.310 -0.092 0.000 0.498 77 Q N 9.264 129.111 119.800 0.079 0.000 2.181 77 Q HA -0.317 4.104 4.340 0.135 0.000 0.205 77 Q C 1.519 177.660 176.000 0.235 0.000 0.980 77 Q CA 3.179 59.058 55.803 0.125 0.000 0.862 77 Q CB -0.025 28.736 28.738 0.037 0.000 0.905 77 Q HN 1.073 9.246 8.270 0.035 0.118 0.429 78 K N -1.338 119.176 120.400 0.191 0.000 2.020 78 K HA -0.414 4.014 4.320 0.179 0.000 0.212 78 K C 2.494 179.279 176.600 0.309 0.000 1.050 78 K CA 3.500 59.918 56.287 0.217 0.000 0.929 78 K CB -0.261 32.349 32.500 0.183 0.000 0.714 78 K HN -0.512 7.805 8.250 0.134 0.014 0.443 79 H N -0.852 118.317 119.070 0.164 0.000 2.387 79 H HA -0.224 4.403 4.556 0.118 0.000 0.299 79 H C 1.739 177.212 175.328 0.243 0.000 1.099 79 H CA 2.884 59.036 56.048 0.174 0.000 1.315 79 H CB -0.187 29.683 29.762 0.179 0.000 1.380 79 H HN -0.639 7.885 8.280 0.407 0.000 0.513 80 W N -1.064 120.391 121.300 0.259 0.000 2.374 80 W HA -0.248 4.647 4.660 0.391 0.000 0.288 80 W C 2.377 178.990 176.519 0.158 0.000 1.218 80 W CA 2.441 59.931 57.345 0.243 0.000 1.245 80 W CB -0.098 29.448 29.460 0.143 0.000 1.126 80 W HN -0.659 7.760 8.180 0.556 0.094 0.545 81 L N -0.839 120.584 121.223 0.332 0.000 2.093 81 L HA -0.331 4.148 4.340 0.232 0.000 0.208 81 L C 0.805 177.718 176.870 0.071 0.000 1.085 81 L CA 2.773 57.732 54.840 0.198 0.000 0.755 81 L CB 0.000 42.164 42.059 0.175 0.000 0.904 81 L HN -0.209 8.102 8.230 0.357 0.134 0.435 82 S N -4.420 111.309 115.700 0.047 0.000 2.660 82 S HA 0.053 4.509 4.470 -0.024 0.000 0.223 82 S C -0.977 173.570 174.600 -0.088 0.000 0.963 82 S CA 1.065 59.245 58.200 -0.033 0.000 0.932 82 S CB 0.172 63.321 63.200 -0.084 0.000 0.775 82 S HN -0.565 7.697 8.310 0.097 0.106 0.531 83 D N -1.222 119.108 120.400 -0.117 0.000 10.847 83 D HA -0.491 4.020 4.640 -0.357 -0.085 0.350 83 D C -1.623 174.522 176.300 -0.259 0.000 3.129 83 D CA 1.414 55.273 54.000 -0.235 0.000 2.659 83 D CB -0.311 40.376 40.800 -0.188 0.000 1.194 83 D HN -0.266 7.823 8.370 -0.078 0.234 0.939 84 R N -2.435 117.806 120.500 -0.433 0.000 2.944 84 R HA 0.227 4.422 4.340 -0.360 -0.070 0.270 84 R C -1.989 173.800 176.300 -0.851 0.000 0.989 84 R CA -0.092 55.677 56.100 -0.552 0.000 0.853 84 R CB 4.533 34.537 30.300 -0.493 0.000 1.430 84 R HN -0.191 7.762 8.270 -0.528 0.000 0.450 85 T N 1.875 115.926 114.554 -0.838 0.000 3.008 85 T HA 0.448 4.394 4.350 -0.674 0.000 0.328 85 T C -1.868 172.551 174.700 -0.468 0.000 1.020 85 T CA -0.082 61.642 62.100 -0.628 0.000 1.043 85 T CB 1.249 69.948 68.868 -0.282 0.000 1.010 85 T HN 0.043 7.823 8.240 -0.638 0.077 0.466 86 Y N 6.042 126.405 120.300 0.106 0.000 2.360 86 Y HA 0.418 5.203 4.550 0.209 -0.109 0.337 86 Y C -0.812 175.231 175.900 0.238 0.000 1.039 86 Y CA -2.904 55.326 58.100 0.216 0.000 1.109 86 Y CB 1.683 40.320 38.460 0.294 0.000 1.201 86 Y HN 0.169 8.194 8.280 -0.426 0.000 0.458 87 T N 2.287 117.083 114.554 0.403 0.000 3.109 87 T HA 0.273 4.763 4.350 0.233 0.000 0.311 87 T C -1.693 173.063 174.700 0.094 0.000 1.011 87 T CA -0.467 61.770 62.100 0.229 0.000 1.026 87 T CB 2.180 71.110 68.868 0.104 0.000 1.047 87 T HN 0.040 8.540 8.240 0.434 0.000 0.448 88 c N 5.725 124.106 118.600 -0.364 0.000 2.345 88 c HA 0.292 3.753 4.570 -1.975 -0.076 0.349 88 c C 0.046 173.699 174.090 -0.728 0.000 1.130 88 c CA -1.975 53.435 56.329 -1.532 0.000 1.574 88 c CB -1.607 39.211 42.510 -2.821 0.000 2.108 88 c HN 0.653 8.618 8.230 -0.246 0.118 0.516 89 Q N 6.541 126.060 119.800 -0.468 0.000 2.389 89 Q HA 0.284 4.658 4.340 -0.125 -0.109 0.244 89 Q C -1.321 174.572 176.000 -0.178 0.000 1.056 89 Q CA -0.798 54.888 55.803 -0.195 0.000 0.908 89 Q CB 0.875 29.566 28.738 -0.079 0.000 1.273 89 Q HN 0.147 8.089 8.270 -0.404 0.085 0.471 90 V N 9.185 129.040 119.914 -0.100 0.000 2.432 90 V HA 0.149 4.283 4.120 -0.170 -0.116 0.275 90 V C -0.368 175.728 176.094 0.003 0.000 1.043 90 V CA -1.279 60.955 62.300 -0.109 0.000 0.925 90 V CB 0.660 32.405 31.823 -0.130 0.000 0.985 90 V HN 0.076 8.180 8.190 -0.010 0.080 0.466 91 T N 8.734 123.208 114.554 -0.135 0.000 2.912 91 T HA 0.221 4.776 4.350 0.211 -0.078 0.280 91 T C -0.704 173.857 174.700 -0.231 0.000 0.989 91 T CA -1.119 60.982 62.100 0.002 0.000 0.995 91 T CB 1.807 70.668 68.868 -0.011 0.000 1.077 91 T HN -0.117 7.903 8.240 -0.190 0.106 0.531 92 Y N -1.146 119.111 120.300 -0.073 0.000 2.597 92 Y HA 0.137 4.640 4.550 -0.078 0.000 0.340 92 Y C 1.764 177.694 175.900 0.049 0.000 1.097 92 Y CA -0.409 57.670 58.100 -0.035 0.000 1.037 92 Y CB 2.925 41.388 38.460 0.005 0.000 1.305 92 Y HN 0.660 9.060 8.280 0.273 0.043 0.463 93 Q N 1.882 121.846 119.800 0.273 0.000 2.268 93 Q HA -0.341 4.107 4.340 0.180 0.000 0.210 93 Q C 0.477 176.573 176.000 0.160 0.000 0.988 93 Q CA 3.157 59.108 55.803 0.247 0.000 0.883 93 Q CB 0.218 29.213 28.738 0.429 0.000 0.911 93 Q HN 0.879 9.342 8.270 0.321 0.000 0.430 94 G N -5.258 103.618 108.800 0.126 0.000 5.482 94 G HA2 0.157 4.141 3.960 0.039 0.000 0.208 94 G HA3 0.157 4.060 3.960 -0.096 0.000 0.208 94 G C -2.113 172.844 174.900 0.095 0.000 0.756 94 G CA 0.074 45.189 45.100 0.025 0.000 0.682 94 G HN -0.205 8.180 8.290 0.211 0.031 0.405 95 H N -0.825 118.257 119.070 0.019 0.000 2.948 95 H HA 0.288 4.788 4.556 -0.095 0.000 0.315 95 H C -2.913 172.463 175.328 0.079 0.000 1.360 95 H CA -0.128 55.874 56.048 -0.077 0.000 1.125 95 H CB 3.192 32.745 29.762 -0.349 0.000 1.844 95 H HN -0.317 7.993 8.280 0.260 0.126 0.529 96 T N -0.318 114.007 114.554 -0.381 0.000 2.749 96 T HA 0.569 5.280 4.350 0.325 -0.165 0.310 96 T C -2.199 172.438 174.700 -0.105 0.000 1.496 96 T CA -1.040 61.026 62.100 -0.057 0.000 1.006 96 T CB 2.238 71.057 68.868 -0.082 0.000 1.457 96 T HN 0.075 7.575 8.240 -1.233 0.000 0.497 97 F N 1.038 120.929 119.950 -0.098 0.000 2.807 97 F HA 0.204 4.639 4.527 -0.154 0.000 0.316 97 F C -3.197 172.547 175.800 -0.092 0.000 1.162 97 F CA 0.176 58.114 58.000 -0.103 0.000 0.910 97 F CB 3.862 42.841 39.000 -0.035 0.000 1.314 97 F HN 0.126 8.515 8.300 0.148 0.000 0.454 98 E N 1.436 121.689 120.200 0.088 0.000 2.343 98 E HA 0.237 4.750 4.350 0.006 -0.160 0.286 98 E C -2.302 174.363 176.600 0.109 0.000 0.915 98 E CA -0.850 55.569 56.400 0.031 0.000 0.784 98 E CB 2.919 32.571 29.700 -0.080 0.000 1.251 98 E HN 0.078 8.292 8.360 -0.244 0.000 0.407 99 D N 5.083 125.523 120.400 0.066 0.000 2.966 99 D HA 0.338 5.046 4.640 0.112 0.000 0.222 99 D C -1.664 174.666 176.300 0.050 0.000 1.292 99 D CA 0.047 54.107 54.000 0.100 0.000 0.907 99 D CB 3.285 44.185 40.800 0.167 0.000 1.621 99 D HN -0.090 8.128 8.370 -0.071 0.109 0.557 100 S N 2.381 118.162 115.700 0.136 0.000 3.636 100 S HA 0.031 4.648 4.470 0.245 0.000 0.304 100 S C -1.782 172.982 174.600 0.275 0.000 1.165 100 S CA -0.419 57.926 58.200 0.243 0.000 1.244 100 S CB 1.754 65.163 63.200 0.348 0.000 1.621 100 S HN 0.045 8.436 8.310 0.135 0.000 0.537 101 T N 0.091 114.888 114.554 0.406 0.000 2.831 101 T HA 0.398 4.927 4.350 0.298 0.000 0.287 101 T C -2.404 172.562 174.700 0.443 0.000 1.070 101 T CA -2.377 59.984 62.100 0.435 0.000 1.010 101 T CB 1.616 70.817 68.868 0.555 0.000 1.264 101 T HN 0.022 8.581 8.240 0.531 0.000 0.532 102 K N -1.804 118.751 120.400 0.258 0.000 2.598 102 K HA 0.310 4.604 4.320 -0.230 -0.112 0.271 102 K C -2.428 174.098 176.600 -0.123 0.000 0.947 102 K CA -0.797 55.468 56.287 -0.037 0.000 0.854 102 K CB 2.861 35.318 32.500 -0.071 0.000 1.401 102 K HN 0.006 8.412 8.250 0.260 0.000 0.415 103 K N 1.363 121.574 120.400 -0.316 0.000 2.555 103 K HA 0.216 4.445 4.320 -0.150 0.000 0.279 103 K C -1.923 174.518 176.600 -0.264 0.000 0.986 103 K CA -0.854 55.263 56.287 -0.284 0.000 0.880 103 K CB 3.231 35.471 32.500 -0.434 0.000 1.474 103 K HN 0.797 8.779 8.250 -0.446 0.000 0.433 104 S N 1.168 116.766 115.700 -0.170 0.000 2.668 104 S HA 0.197 4.738 4.470 -0.165 -0.170 0.244 104 S C -0.360 174.180 174.600 -0.100 0.000 1.140 104 S CA -1.387 56.733 58.200 -0.134 0.000 1.134 104 S CB -0.935 62.209 63.200 -0.093 0.000 0.954 104 S HN 0.255 8.490 8.310 -0.125 0.000 0.490 105 A N 0.000 122.750 122.820 -0.117 0.000 2.254 105 A HA 0.000 4.295 4.320 -0.042 0.000 0.244 105 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 105 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 105 A HN 0.000 8.039 8.150 -0.185 0.000 0.486