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 1hz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTNEcLDNNG GcSHVcNDLK IGYEcLcPDG FQLVAQRRcE DIDEcQDPDT DATA SEQUENCE cSQLcVNLEG GYKcQcEEGF QLDPHTKAcK AV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.039 3.960 0.132 0.000 0.244 1 G C 0.000 174.963 174.900 0.105 0.000 0.946 1 G CA 0.000 45.237 45.100 0.229 0.000 0.502 2 T N -0.989 113.582 114.554 0.028 0.000 0.550 2 T HA -0.368 3.963 4.350 -0.031 0.000 0.773 2 T C -0.736 173.871 174.700 -0.155 0.000 0.992 2 T CA 1.262 63.326 62.100 -0.059 0.000 4.071 2 T CB 0.584 69.426 68.868 -0.045 0.000 2.300 2 T HN -0.264 8.008 8.240 0.053 0.000 0.398 3 N N 1.987 120.601 118.700 -0.142 0.000 3.012 3 N HA 0.074 4.714 4.740 -0.166 0.000 0.270 3 N C 0.031 175.436 175.510 -0.176 0.000 1.469 3 N CA -0.633 52.329 53.050 -0.148 0.000 0.928 3 N CB -0.900 37.538 38.487 -0.082 0.000 1.219 3 N HN 0.210 8.528 8.380 -0.104 0.000 0.492 4 E N 1.516 121.537 120.200 -0.298 0.000 2.511 4 E HA -0.079 4.173 4.350 -0.162 0.000 0.196 4 E C 0.049 176.556 176.600 -0.156 0.000 1.066 4 E CA 1.035 57.288 56.400 -0.246 0.000 0.871 4 E CB -1.724 27.740 29.700 -0.394 0.000 0.863 4 E HN 0.295 8.383 8.360 -0.454 0.000 0.520 5 c N 0.275 118.791 118.600 -0.139 0.000 2.457 5 c HA -0.148 4.379 4.570 -0.072 0.000 0.278 5 c C 1.135 175.191 174.090 -0.056 0.000 1.309 5 c CA 2.187 58.467 56.329 -0.081 0.000 1.735 5 c CB -1.155 41.314 42.510 -0.068 0.000 1.992 5 c HN -0.685 7.469 8.230 -0.161 -0.021 0.493 6 L N -1.207 119.981 121.223 -0.058 0.000 1.997 6 L HA -0.416 3.905 4.340 -0.033 0.000 0.227 6 L C 1.100 177.951 176.870 -0.033 0.000 1.087 6 L CA 2.299 57.115 54.840 -0.040 0.000 0.797 6 L CB -0.135 41.899 42.059 -0.041 0.000 0.902 6 L HN -0.612 7.717 8.230 -0.072 -0.142 0.441 7 D N -3.063 117.315 120.400 -0.036 0.000 2.496 7 D HA 0.042 4.668 4.640 -0.023 0.000 0.283 7 D C -1.176 175.105 176.300 -0.032 0.000 1.214 7 D CA -1.304 52.679 54.000 -0.029 0.000 1.089 7 D CB 1.298 42.083 40.800 -0.026 0.000 1.141 7 D HN -0.456 7.887 8.370 -0.045 0.000 0.580 8 N N -0.911 117.770 118.700 -0.030 0.000 2.301 8 N HA -0.318 4.398 4.740 -0.041 0.000 0.267 8 N C 0.386 175.870 175.510 -0.043 0.000 1.304 8 N CA 1.280 54.307 53.050 -0.039 0.000 0.851 8 N CB 0.019 38.483 38.487 -0.038 0.000 1.070 8 N HN 0.110 8.475 8.380 -0.026 0.000 0.483 9 N N 4.992 123.662 118.700 -0.050 0.000 2.095 9 N HA -0.458 4.261 4.740 -0.035 0.000 0.278 9 N C 0.896 176.391 175.510 -0.025 0.000 1.338 9 N CA 0.875 53.901 53.050 -0.039 0.000 1.091 9 N CB -1.413 37.050 38.487 -0.040 0.000 1.500 9 N HN 0.138 8.486 8.380 -0.053 0.000 0.478 10 G N 2.226 111.012 108.800 -0.023 0.000 2.200 10 G HA2 -0.405 3.560 3.960 0.008 0.000 0.268 10 G HA3 -0.405 3.599 3.960 0.073 0.000 0.268 10 G C -0.301 174.618 174.900 0.032 0.000 0.986 10 G CA 0.948 46.063 45.100 0.025 0.000 0.677 10 G HN 0.251 8.509 8.290 -0.047 0.004 0.532 11 G N -3.068 105.729 108.800 -0.006 0.000 3.514 11 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.197 11 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.197 11 G C 0.085 174.953 174.900 -0.053 0.000 1.098 11 G CA -0.031 45.060 45.100 -0.016 0.000 0.884 11 G HN -0.187 7.848 8.290 -0.024 0.241 0.433 12 c N -0.374 118.174 118.600 -0.087 0.000 1.426 12 c HA 0.527 4.990 4.570 -0.178 0.000 0.244 12 c C -1.012 172.947 174.090 -0.218 0.000 3.046 12 c CA -1.857 54.353 56.329 -0.199 0.000 1.838 12 c CB 2.131 44.472 42.510 -0.281 0.000 2.265 12 c HN -0.056 8.079 8.230 -0.061 0.059 0.275 13 S N -1.832 113.639 115.700 -0.382 0.000 2.665 13 S HA 0.171 4.650 4.470 -0.097 -0.067 0.226 13 S C -1.612 172.950 174.600 -0.065 0.000 0.773 13 S CA -0.142 57.950 58.200 -0.180 0.000 1.041 13 S CB -0.993 62.142 63.200 -0.108 0.000 1.570 13 S HN -0.173 7.676 8.310 -0.769 0.000 0.470 14 H N 1.516 120.599 119.070 0.022 0.000 4.199 14 H HA 0.257 4.832 4.556 0.032 0.000 0.167 14 H C -1.153 174.190 175.328 0.025 0.000 1.512 14 H CA -0.557 55.508 56.048 0.029 0.000 1.274 14 H CB 1.750 31.533 29.762 0.035 0.000 1.058 14 H HN -0.556 7.643 8.280 -0.135 0.000 0.560 15 V N 0.778 120.802 119.914 0.184 0.000 2.417 15 V HA 0.146 4.309 4.120 0.072 0.000 0.291 15 V C -1.683 174.457 176.094 0.077 0.000 1.024 15 V CA -2.030 60.327 62.300 0.095 0.000 0.861 15 V CB 1.751 33.621 31.823 0.078 0.000 0.985 15 V HN -0.245 8.092 8.190 0.246 0.000 0.436 16 c N 7.208 125.835 118.600 0.045 0.000 2.345 16 c HA 0.235 5.113 4.570 0.051 -0.277 0.349 16 c C -0.044 174.074 174.090 0.046 0.000 1.130 16 c CA -2.745 53.604 56.329 0.033 0.000 1.574 16 c CB -2.518 39.981 42.510 -0.018 0.000 2.108 16 c HN 0.568 8.818 8.230 0.033 0.000 0.516 17 N N 6.408 125.155 118.700 0.078 0.000 2.868 17 N HA -0.050 4.728 4.740 0.062 0.000 0.252 17 N C -1.319 174.269 175.510 0.129 0.000 1.130 17 N CA -1.297 51.801 53.050 0.081 0.000 1.026 17 N CB 0.230 38.760 38.487 0.072 0.000 1.335 17 N HN 0.276 8.606 8.380 0.091 0.104 0.516 18 D N 5.252 125.724 120.400 0.121 0.000 2.449 18 D HA -0.302 4.650 4.640 0.331 -0.114 0.278 18 D C -0.345 176.117 176.300 0.269 0.000 1.417 18 D CA 1.182 55.310 54.000 0.212 0.000 1.192 18 D CB -0.310 40.528 40.800 0.064 0.000 1.129 18 D HN -0.359 8.008 8.370 0.069 0.045 0.539 19 L N 4.722 126.143 121.223 0.329 0.000 2.475 19 L HA -0.043 4.344 4.340 0.078 0.000 0.250 19 L C 0.530 177.448 176.870 0.079 0.000 1.224 19 L CA 0.058 54.959 54.840 0.102 0.000 0.821 19 L CB 1.880 43.917 42.059 -0.036 0.000 1.141 19 L HN -0.493 8.007 8.230 0.449 0.000 0.494 20 K N -0.796 119.600 120.400 -0.007 0.000 2.031 20 K HA -0.215 4.146 4.320 0.069 0.000 0.205 20 K C -0.278 176.257 176.600 -0.108 0.000 1.049 20 K CA 2.201 58.488 56.287 -0.001 0.000 0.939 20 K CB 0.161 32.656 32.500 -0.009 0.000 0.717 20 K HN 0.090 8.327 8.250 -0.021 0.000 0.438 21 I N -0.302 120.130 120.570 -0.231 0.000 2.560 21 I HA 0.002 3.893 4.170 -0.464 0.000 0.283 21 I C -1.061 174.816 176.117 -0.399 0.000 1.115 21 I CA -0.138 60.960 61.300 -0.337 0.000 1.066 21 I CB 1.182 39.087 38.000 -0.159 0.000 1.221 21 I HN -0.596 7.506 8.210 -0.180 0.000 0.450 22 G N 5.586 113.985 108.800 -0.668 0.000 2.427 22 G HA2 -0.344 3.421 3.960 -0.326 0.000 0.193 22 G HA3 -0.344 3.473 3.960 -0.239 0.000 0.193 22 G C -0.616 174.098 174.900 -0.310 0.000 1.086 22 G CA -0.407 44.454 45.100 -0.399 0.000 0.818 22 G HN 0.127 7.742 8.290 -1.124 0.000 0.490 23 Y N -1.958 118.345 120.300 0.006 0.000 3.053 23 Y HA -0.392 4.259 4.550 0.010 -0.095 0.346 23 Y C 0.557 176.464 175.900 0.012 0.000 1.279 23 Y CA 0.639 58.744 58.100 0.008 0.000 1.513 23 Y CB -0.079 38.385 38.460 0.006 0.000 1.295 23 Y HN -0.436 6.855 8.280 -1.648 0.000 0.642 24 E N -0.328 119.975 120.200 0.172 0.000 2.249 24 E HA 0.278 4.681 4.350 0.088 0.000 0.263 24 E C -0.969 175.695 176.600 0.106 0.000 0.950 24 E CA -1.735 54.730 56.400 0.107 0.000 0.827 24 E CB 3.704 33.451 29.700 0.078 0.000 1.220 24 E HN 0.022 8.385 8.360 0.197 0.115 0.411 25 c N 2.023 120.684 118.600 0.100 0.000 2.842 25 c HA 0.540 5.343 4.570 0.130 -0.155 0.311 25 c C -0.330 173.853 174.090 0.155 0.000 1.312 25 c CA -0.991 55.418 56.329 0.133 0.000 1.651 25 c CB -1.756 40.824 42.510 0.118 0.000 1.826 25 c HN 0.657 8.941 8.230 0.090 0.000 0.491 26 L N 0.268 121.561 121.223 0.117 0.000 2.598 26 L HA 0.131 4.514 4.340 0.072 0.000 0.202 26 L C 0.597 177.508 176.870 0.069 0.000 1.190 26 L CA -0.291 54.598 54.840 0.082 0.000 0.869 26 L CB 1.225 43.321 42.059 0.061 0.000 1.529 26 L HN -0.776 7.518 8.230 0.106 0.000 0.520 27 c N -1.914 116.706 118.600 0.033 0.000 2.604 27 c HA 0.071 4.599 4.570 -0.070 0.000 0.396 27 c C -0.535 173.567 174.090 0.021 0.000 1.282 27 c CA -0.018 56.313 56.329 0.002 0.000 2.292 27 c CB -1.375 41.156 42.510 0.035 0.000 2.633 27 c HN 0.304 8.556 8.230 0.037 0.000 0.620 28 P HA 0.009 4.459 4.420 0.050 0.000 0.211 28 P C -0.711 176.602 177.300 0.022 0.000 1.183 28 P CA 1.485 64.608 63.100 0.037 0.000 0.901 28 P CB -0.199 31.530 31.700 0.049 0.000 0.762 29 D N -2.098 118.313 120.400 0.020 0.000 2.440 29 D HA 0.054 4.667 4.640 -0.045 0.000 0.282 29 D C 1.125 177.356 176.300 -0.115 0.000 1.189 29 D CA -1.113 52.856 54.000 -0.052 0.000 1.105 29 D CB 0.313 41.069 40.800 -0.073 0.000 1.173 29 D HN -0.614 7.793 8.370 0.063 0.000 0.577 30 G N -2.455 106.186 108.800 -0.265 0.000 2.450 30 G HA2 -0.211 3.646 3.960 -0.173 0.000 0.220 30 G HA3 -0.211 3.515 3.960 -0.390 0.000 0.220 30 G C 0.785 175.517 174.900 -0.279 0.000 1.130 30 G CA 0.461 45.379 45.100 -0.304 0.000 0.760 30 G HN -0.042 8.066 8.290 -0.304 0.000 0.557 31 F N -0.075 119.866 119.950 -0.016 0.000 2.682 31 F HA -0.304 4.215 4.527 -0.014 0.000 0.328 31 F C -0.012 175.773 175.800 -0.026 0.000 1.207 31 F CA 0.978 58.965 58.000 -0.022 0.000 1.379 31 F CB 0.097 39.076 39.000 -0.034 0.000 1.100 31 F HN -0.686 7.458 8.300 -0.778 -0.311 0.621 32 Q N -1.243 118.680 119.800 0.205 0.000 2.282 32 Q HA 0.186 4.567 4.340 0.068 0.000 0.260 32 Q C -0.745 175.293 176.000 0.063 0.000 0.964 32 Q CA -1.332 54.526 55.803 0.093 0.000 0.880 32 Q CB 2.431 31.210 28.738 0.070 0.000 1.286 32 Q HN 0.110 8.420 8.270 0.274 0.124 0.445 33 L N 5.195 126.442 121.223 0.040 0.000 2.583 33 L HA 0.001 4.350 4.340 0.015 0.000 0.239 33 L C -0.444 176.439 176.870 0.021 0.000 1.347 33 L CA -0.230 54.625 54.840 0.026 0.000 1.246 33 L CB -1.327 40.750 42.059 0.031 0.000 1.496 33 L HN 0.616 8.869 8.230 0.039 0.000 0.413 34 V N 2.659 122.583 119.914 0.017 0.000 2.346 34 V HA -0.153 3.975 4.120 0.013 0.000 0.244 34 V C 1.267 177.366 176.094 0.007 0.000 1.037 34 V CA 2.372 64.679 62.300 0.011 0.000 1.029 34 V CB -0.184 31.644 31.823 0.009 0.000 0.663 34 V HN -0.139 7.995 8.190 0.018 0.067 0.454 35 A N -2.101 120.720 122.820 0.002 0.000 2.958 35 A HA -0.028 4.292 4.320 0.001 0.000 0.247 35 A C -0.668 176.922 177.584 0.011 0.000 1.679 35 A CA -0.422 51.616 52.037 0.001 0.000 1.345 35 A CB -2.015 16.980 19.000 -0.008 0.000 1.013 35 A HN -0.183 7.966 8.150 -0.002 0.000 0.641 36 Q N -1.614 118.194 119.800 0.015 0.000 1.907 36 Q HA -0.504 3.848 4.340 0.020 0.000 0.186 36 Q C 0.342 176.363 176.000 0.035 0.000 2.907 36 Q CA 3.148 58.964 55.803 0.021 0.000 0.280 36 Q CB -1.532 27.217 28.738 0.018 0.000 0.444 36 Q HN 0.259 8.442 8.270 0.012 0.094 0.393 37 R N -3.893 116.634 120.500 0.045 0.000 2.419 37 R HA 0.301 4.695 4.340 0.091 0.000 0.235 37 R C -0.307 176.052 176.300 0.100 0.000 0.899 37 R CA -0.760 55.389 56.100 0.082 0.000 1.048 37 R CB 1.428 31.777 30.300 0.081 0.000 1.182 37 R HN -0.309 7.952 8.270 0.036 0.031 0.544 38 R N 2.634 123.164 120.500 0.049 0.000 2.196 38 R HA 0.097 4.459 4.340 0.036 0.000 0.340 38 R C -1.977 174.304 176.300 -0.031 0.000 1.043 38 R CA -0.368 55.740 56.100 0.014 0.000 0.883 38 R CB 0.605 30.907 30.300 0.002 0.000 1.078 38 R HN -0.378 7.818 8.270 0.035 0.095 0.462 39 c N 6.590 125.138 118.600 -0.086 0.000 2.350 39 c HA 0.507 5.233 4.570 -0.025 -0.171 0.348 39 c C -0.886 173.125 174.090 -0.132 0.000 1.260 39 c CA -1.531 54.755 56.329 -0.072 0.000 1.966 39 c CB 0.078 42.543 42.510 -0.075 0.000 2.380 39 c HN 0.604 8.753 8.230 -0.136 0.000 0.535 40 E N 7.396 127.548 120.200 -0.080 0.000 2.416 40 E HA 0.275 4.228 4.350 -0.663 0.000 0.280 40 E C -2.351 174.293 176.600 0.074 0.000 1.055 40 E CA -0.984 55.280 56.400 -0.226 0.000 0.825 40 E CB 4.135 33.710 29.700 -0.209 0.000 1.312 40 E HN 0.647 9.009 8.360 0.004 0.000 0.452 41 D N 1.380 121.896 120.400 0.194 0.000 2.358 41 D HA -0.005 4.825 4.640 0.318 0.000 0.244 41 D C 0.170 176.528 176.300 0.098 0.000 1.163 41 D CA 0.019 54.205 54.000 0.310 0.000 0.945 41 D CB 1.104 42.176 40.800 0.453 0.000 1.152 41 D HN 0.100 8.423 8.370 -0.078 0.000 0.451 42 I N -0.676 119.930 120.570 0.059 0.000 2.892 42 I HA -0.136 4.036 4.170 0.004 0.000 0.287 42 I C -0.969 175.124 176.117 -0.039 0.000 1.205 42 I CA 0.367 61.668 61.300 0.001 0.000 1.409 42 I CB 1.414 39.407 38.000 -0.012 0.000 1.367 42 I HN 0.111 8.366 8.210 0.075 0.000 0.597 43 D N 5.839 126.210 120.400 -0.049 0.000 2.374 43 D HA -0.040 4.765 4.640 -0.083 -0.215 0.240 43 D C 0.775 177.005 176.300 -0.117 0.000 1.229 43 D CA -0.211 53.744 54.000 -0.075 0.000 0.895 43 D CB -0.198 40.575 40.800 -0.046 0.000 1.046 43 D HN 0.077 8.427 8.370 -0.035 0.000 0.498 44 E N 3.724 123.791 120.200 -0.222 0.000 2.442 44 E HA -0.062 4.186 4.350 -0.170 0.000 0.195 44 E C 0.532 177.020 176.600 -0.188 0.000 1.030 44 E CA 1.298 57.542 56.400 -0.260 0.000 0.869 44 E CB -0.874 28.530 29.700 -0.493 0.000 0.857 44 E HN -0.081 8.106 8.360 -0.289 0.000 0.505 45 c N 1.787 120.306 118.600 -0.135 0.000 2.610 45 c HA -0.073 4.486 4.570 -0.018 0.000 0.285 45 c C 1.560 175.630 174.090 -0.033 0.000 1.267 45 c CA 2.679 58.984 56.329 -0.041 0.000 1.716 45 c CB -1.071 41.443 42.510 0.007 0.000 2.117 45 c HN -0.035 8.262 8.230 -0.137 -0.150 0.481 46 Q N -2.520 117.261 119.800 -0.033 0.000 2.156 46 Q HA -0.301 4.025 4.340 -0.023 0.000 0.211 46 Q C 0.572 176.555 176.000 -0.027 0.000 0.995 46 Q CA 1.913 57.699 55.803 -0.027 0.000 0.877 46 Q CB -0.197 28.525 28.738 -0.026 0.000 0.920 46 Q HN -0.501 8.003 8.270 -0.035 -0.255 0.416 47 D N -0.540 119.838 120.400 -0.037 0.000 2.350 47 D HA 0.227 4.853 4.640 -0.024 0.000 0.249 47 D C -1.515 174.770 176.300 -0.026 0.000 1.119 47 D CA -2.179 51.801 54.000 -0.032 0.000 0.886 47 D CB 1.398 42.172 40.800 -0.043 0.000 1.195 47 D HN -0.560 7.765 8.370 -0.049 0.015 0.437 48 P HA 0.127 4.549 4.420 0.004 0.000 0.256 48 P C -1.936 175.363 177.300 -0.001 0.000 1.688 48 P CA 0.289 63.388 63.100 -0.001 0.000 1.162 48 P CB -0.650 31.054 31.700 0.006 0.000 1.870 49 D N 3.097 123.493 120.400 -0.006 0.000 2.097 49 D HA 0.042 4.684 4.640 0.003 0.000 0.325 49 D C 0.717 177.024 176.300 0.013 0.000 1.087 49 D CA 0.421 54.418 54.000 -0.006 0.000 0.917 49 D CB 1.880 42.661 40.800 -0.032 0.000 1.784 49 D HN 0.066 8.408 8.370 -0.009 0.023 0.532 50 T N 1.132 115.695 114.554 0.014 0.000 2.793 50 T HA -0.094 4.312 4.350 0.093 0.000 0.228 50 T C 0.479 175.228 174.700 0.082 0.000 1.086 50 T CA 1.349 63.492 62.100 0.072 0.000 1.743 50 T CB 0.168 69.096 68.868 0.099 0.000 1.187 50 T HN -0.448 7.787 8.240 -0.009 0.000 0.404 51 c N 0.333 118.985 118.600 0.086 0.000 2.451 51 c HA 0.153 4.775 4.570 0.087 0.000 0.391 51 c C 0.054 174.197 174.090 0.089 0.000 1.286 51 c CA -0.804 55.578 56.329 0.088 0.000 1.935 51 c CB 2.046 44.613 42.510 0.095 0.000 2.188 51 c HN 0.019 8.300 8.230 0.086 0.000 0.523 52 S N 0.205 115.982 115.700 0.128 0.000 2.603 52 S HA -0.182 4.364 4.470 0.126 0.000 0.220 52 S C -0.664 174.071 174.600 0.225 0.000 0.967 52 S CA 1.462 59.767 58.200 0.175 0.000 0.920 52 S CB -0.188 63.131 63.200 0.198 0.000 0.773 52 S HN 0.575 8.968 8.310 0.137 0.000 0.529 53 Q N -3.165 116.699 119.800 0.107 0.000 3.177 53 Q HA 0.249 4.577 4.340 -0.262 -0.146 0.339 53 Q C -1.566 174.369 176.000 -0.109 0.000 0.912 53 Q CA -2.121 53.605 55.803 -0.128 0.000 0.818 53 Q CB 0.587 29.187 28.738 -0.230 0.000 1.448 53 Q HN -0.778 7.458 8.270 0.105 0.096 0.489 54 L N -0.454 120.661 121.223 -0.179 0.000 2.492 54 L HA -0.066 4.219 4.340 -0.092 0.000 0.280 54 L C -0.797 176.054 176.870 -0.031 0.000 1.240 54 L CA 1.191 55.969 54.840 -0.103 0.000 0.831 54 L CB 0.904 42.883 42.059 -0.132 0.000 1.100 54 L HN -0.135 7.911 8.230 -0.307 0.000 0.505 55 c N 2.073 120.667 118.600 -0.009 0.000 3.284 55 c HA 0.520 5.209 4.570 0.040 -0.095 0.348 55 c C -2.177 171.933 174.090 0.033 0.000 1.448 55 c CA -1.255 55.095 56.329 0.035 0.000 1.223 55 c CB 3.205 45.756 42.510 0.068 0.000 1.588 55 c HN 0.152 8.368 8.230 -0.023 0.000 0.451 56 V N 3.819 123.772 119.914 0.065 0.000 2.559 56 V HA 0.424 4.563 4.120 0.032 0.000 0.289 56 V C -2.658 173.493 176.094 0.095 0.000 1.036 56 V CA -0.914 61.418 62.300 0.052 0.000 0.887 56 V CB 3.241 35.081 31.823 0.029 0.000 1.022 56 V HN 0.663 8.914 8.190 0.102 0.000 0.442 57 N N 7.562 126.307 118.700 0.074 0.000 2.493 57 N HA 0.030 4.877 4.740 0.180 0.000 0.275 57 N C -1.326 174.215 175.510 0.052 0.000 1.186 57 N CA 0.307 53.409 53.050 0.087 0.000 0.978 57 N CB 0.938 39.440 38.487 0.024 0.000 1.184 57 N HN 0.123 8.529 8.380 0.042 0.000 0.487 58 L N -6.324 114.933 121.223 0.057 0.000 2.845 58 L HA 0.309 4.866 4.340 -0.042 -0.242 0.311 58 L C -1.964 174.881 176.870 -0.042 0.000 0.788 58 L CA -0.463 54.371 54.840 -0.011 0.000 1.111 58 L CB 1.342 43.390 42.059 -0.018 0.000 1.696 58 L HN 0.108 8.399 8.230 0.102 0.000 0.343 59 E N 1.928 122.024 120.200 -0.174 0.000 1.814 59 E HA -0.074 3.945 4.350 -0.553 0.000 0.264 59 E C 0.366 176.922 176.600 -0.074 0.000 1.179 59 E CA -0.132 55.978 56.400 -0.483 0.000 0.972 59 E CB -0.492 28.733 29.700 -0.792 0.000 1.077 59 E HN 0.152 8.417 8.360 -0.158 0.000 0.417 60 G N 4.038 113.042 108.800 0.340 0.000 2.284 60 G HA2 -0.313 3.990 3.960 0.572 0.000 0.268 60 G HA3 -0.313 4.035 3.960 0.646 0.000 0.268 60 G C -0.428 174.646 174.900 0.289 0.000 0.980 60 G CA 0.876 46.287 45.100 0.519 0.000 0.631 60 G HN -0.132 8.349 8.290 0.318 0.000 0.548 61 G N -3.380 105.518 108.800 0.163 0.000 3.181 61 G HA2 -0.036 3.902 3.960 -0.035 0.000 0.219 61 G HA3 -0.036 3.934 3.960 0.017 0.000 0.219 61 G C -0.899 173.982 174.900 -0.032 0.000 1.182 61 G CA -1.067 44.044 45.100 0.020 0.000 0.791 61 G HN 0.076 8.271 8.290 0.138 0.178 0.537 62 Y N -2.605 117.711 120.300 0.027 0.000 2.712 62 Y HA 0.075 4.837 4.550 0.004 -0.210 0.333 62 Y C -0.403 175.506 175.900 0.016 0.000 1.225 62 Y CA -0.971 57.139 58.100 0.016 0.000 1.499 62 Y CB 0.151 38.623 38.460 0.021 0.000 1.288 62 Y HN -0.777 7.631 8.280 0.378 0.099 0.575 63 K N 1.789 122.192 120.400 0.004 0.000 2.444 63 K HA 0.375 4.593 4.320 -0.170 0.000 0.252 63 K C -1.936 174.695 176.600 0.052 0.000 0.993 63 K CA -2.333 53.922 56.287 -0.053 0.000 0.847 63 K CB 5.026 37.493 32.500 -0.055 0.000 1.340 63 K HN 0.128 8.435 8.250 0.096 0.000 0.446 64 c N -0.825 117.795 118.600 0.033 0.000 2.486 64 c HA 0.600 5.322 4.570 0.061 -0.115 0.348 64 c C -0.547 173.558 174.090 0.026 0.000 1.203 64 c CA -1.285 55.075 56.329 0.050 0.000 1.911 64 c CB 2.350 44.900 42.510 0.067 0.000 2.340 64 c HN 0.453 8.680 8.230 -0.005 0.000 0.511 65 Q N -0.835 118.979 119.800 0.024 0.000 2.832 65 Q HA 0.201 4.556 4.340 0.026 0.000 0.331 65 Q C -2.096 173.918 176.000 0.022 0.000 0.833 65 Q CA -1.310 54.504 55.803 0.019 0.000 0.794 65 Q CB 3.876 32.616 28.738 0.003 0.000 1.387 65 Q HN 0.132 8.416 8.270 0.024 0.000 0.508 66 c N -0.139 118.476 118.600 0.025 0.000 2.370 66 c HA 0.120 4.742 4.570 0.086 0.000 0.354 66 c C 0.563 174.595 174.090 -0.097 0.000 1.218 66 c CA -0.517 55.836 56.329 0.041 0.000 2.154 66 c CB 1.245 43.828 42.510 0.122 0.000 2.391 66 c HN 0.199 8.442 8.230 0.023 0.000 0.540 67 E N 3.327 123.320 120.200 -0.345 0.000 2.261 67 E HA -0.141 4.015 4.350 -0.325 0.000 0.308 67 E C -0.510 175.925 176.600 -0.275 0.000 1.400 67 E CA -0.228 55.852 56.400 -0.534 0.000 1.542 67 E CB -1.136 27.826 29.700 -1.231 0.000 1.369 67 E HN 0.424 8.537 8.360 -0.413 0.000 0.493 68 E N 0.981 121.129 120.200 -0.087 0.000 3.989 68 E HA -0.433 3.922 4.350 0.009 0.000 0.213 68 E C 0.611 177.269 176.600 0.096 0.000 1.243 68 E CA 2.741 59.145 56.400 0.005 0.000 2.156 68 E CB -2.091 27.602 29.700 -0.011 0.000 1.852 68 E HN 0.147 8.387 8.360 -0.083 0.070 0.298 69 G N -3.262 105.632 108.800 0.157 0.000 2.498 69 G HA2 -0.177 3.866 3.960 0.138 0.000 0.219 69 G HA3 -0.177 3.932 3.960 0.247 0.000 0.219 69 G C -0.106 174.993 174.900 0.331 0.000 1.119 69 G CA 0.296 45.533 45.100 0.228 0.000 0.766 69 G HN -0.049 8.287 8.290 0.112 0.022 0.552 70 F N -1.525 118.430 119.950 0.008 0.000 2.380 70 F HA 0.229 4.961 4.527 0.010 -0.199 0.325 70 F C -0.488 175.318 175.800 0.010 0.000 1.136 70 F CA -0.756 57.250 58.000 0.010 0.000 1.171 70 F CB 1.012 40.019 39.000 0.011 0.000 1.230 70 F HN -1.009 7.421 8.300 0.513 0.178 0.554 71 Q N -1.764 118.129 119.800 0.155 0.000 2.552 71 Q HA 0.315 4.711 4.340 0.093 0.000 0.289 71 Q C -1.669 174.378 176.000 0.079 0.000 1.097 71 Q CA -1.957 53.899 55.803 0.088 0.000 0.812 71 Q CB 4.277 33.039 28.738 0.042 0.000 1.460 71 Q HN 0.649 8.977 8.270 0.096 0.000 0.452 72 L N 1.000 122.256 121.223 0.055 0.000 2.363 72 L HA 0.104 4.478 4.340 0.057 0.000 0.286 72 L C -1.069 175.823 176.870 0.036 0.000 1.106 72 L CA -0.660 54.208 54.840 0.045 0.000 0.859 72 L CB -0.001 42.077 42.059 0.031 0.000 1.223 72 L HN 0.141 8.399 8.230 0.047 0.000 0.446 73 D N 8.585 129.009 120.400 0.040 0.000 2.383 73 D HA 0.194 4.857 4.640 0.038 0.000 0.252 73 D C -1.782 174.549 176.300 0.052 0.000 1.166 73 D CA -2.069 51.957 54.000 0.042 0.000 0.879 73 D CB 1.368 42.190 40.800 0.037 0.000 1.164 73 D HN -0.207 8.192 8.370 0.049 0.000 0.462 74 P HA -0.018 4.383 4.420 -0.031 0.000 0.276 74 P C -0.964 176.423 177.300 0.144 0.000 1.261 74 P CA -0.020 63.106 63.100 0.044 0.000 0.800 74 P CB 0.969 32.699 31.700 0.050 0.000 1.066 75 H N -6.194 112.879 119.070 0.004 0.000 3.612 75 H HA -0.186 4.372 4.556 0.004 0.000 0.212 75 H C -0.179 175.153 175.328 0.006 0.000 1.041 75 H CA 2.218 58.268 56.048 0.004 0.000 1.205 75 H CB -1.177 28.587 29.762 0.002 0.000 1.159 75 H HN 0.654 8.726 8.280 -0.346 0.000 0.323 76 T N -7.747 106.857 114.554 0.083 0.000 3.168 76 T HA 0.077 4.460 4.350 0.055 0.000 0.261 76 T C -0.233 174.488 174.700 0.034 0.000 0.931 76 T CA -0.100 62.034 62.100 0.058 0.000 0.949 76 T CB 2.562 71.467 68.868 0.062 0.000 1.229 76 T HN -0.561 7.590 8.240 0.061 0.125 0.504 77 K N -3.084 117.331 120.400 0.026 0.000 3.407 77 K HA -0.457 3.917 4.320 0.010 -0.048 0.312 77 K C -1.806 174.813 176.600 0.031 0.000 1.302 77 K CA 1.218 57.514 56.287 0.016 0.000 0.931 77 K CB -2.504 29.996 32.500 0.001 0.000 1.257 77 K HN -0.125 8.144 8.250 0.031 0.000 0.454 78 A N -1.485 121.361 122.820 0.044 0.000 2.290 78 A HA 0.188 4.544 4.320 0.060 0.000 0.310 78 A C -0.539 177.091 177.584 0.077 0.000 1.202 78 A CA -0.779 51.294 52.037 0.061 0.000 0.837 78 A CB 2.076 21.113 19.000 0.062 0.000 1.139 78 A HN -0.719 7.381 8.150 0.045 0.076 0.509 79 c N 3.242 121.906 118.600 0.107 0.000 2.534 79 c HA 0.774 5.624 4.570 0.119 -0.208 0.385 79 c C -0.689 173.543 174.090 0.237 0.000 1.264 79 c CA -0.501 55.924 56.329 0.161 0.000 2.342 79 c CB 0.333 42.959 42.510 0.192 0.000 2.564 79 c HN -0.032 8.376 8.230 0.102 -0.117 0.603 80 K N -1.119 119.387 120.400 0.177 0.000 2.607 80 K HA 0.275 4.625 4.320 0.049 0.000 0.287 80 K C -1.964 174.116 176.600 -0.865 0.000 0.996 80 K CA -1.654 54.525 56.287 -0.180 0.000 0.876 80 K CB 3.292 35.684 32.500 -0.180 0.000 1.496 80 K HN 0.166 8.498 8.250 0.136 0.000 0.415 81 A N 0.717 122.369 122.820 -1.947 0.000 2.573 81 A HA -0.191 3.389 4.320 -1.234 0.000 0.250 81 A C 0.057 177.382 177.584 -0.432 0.000 1.049 81 A CA 0.685 51.964 52.037 -1.264 0.000 0.767 81 A CB -0.510 17.983 19.000 -0.845 0.000 0.965 81 A HN 0.474 7.380 8.150 -2.073 0.000 0.514 82 V N 0.000 119.800 119.914 -0.190 0.000 2.409 82 V HA 0.000 4.079 4.120 -0.068 0.000 0.244 82 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 82 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 82 V HN 0.000 8.017 8.190 -0.104 0.111 0.556