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 2fgx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNNQVEPRKL VVYGREGCHL CEEMIASLRV LQKKSWFELE VINIDGNEHL DATA SEQUENCE TRLYNDRVPV LFAVNEDKEL CHYFLDSDVI GAYLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 N N 1.903 120.600 118.700 -0.006 0.000 2.443 2 N HA 0.204 4.940 4.740 -0.006 0.000 0.293 2 N C -1.287 174.219 175.510 -0.007 0.000 1.159 2 N CA -0.045 53.001 53.050 -0.006 0.000 0.904 2 N CB 0.680 39.163 38.487 -0.006 0.000 1.214 2 N HN 0.091 8.467 8.380 -0.006 0.000 0.513 3 N N -0.302 118.394 118.700 -0.007 0.000 3.063 3 N HA -0.054 4.680 4.740 -0.009 0.000 0.242 3 N C -1.542 173.964 175.510 -0.007 0.000 1.146 3 N CA 0.041 53.086 53.050 -0.008 0.000 0.974 3 N CB 1.124 39.606 38.487 -0.008 0.000 1.584 3 N HN -0.042 8.334 8.380 -0.007 0.000 0.636 4 Q N 3.933 123.729 119.800 -0.007 0.000 2.395 4 Q HA 0.062 4.400 4.340 -0.005 0.000 0.271 4 Q C -0.083 175.915 176.000 -0.003 0.000 1.026 4 Q CA -0.332 55.469 55.803 -0.004 0.000 0.900 4 Q CB 0.775 29.512 28.738 -0.001 0.000 1.266 4 Q HN 0.093 8.358 8.270 -0.008 0.000 0.430 5 V N -2.435 117.478 119.914 -0.002 0.000 3.441 5 V HA 0.128 4.248 4.120 -0.000 0.000 0.300 5 V C -0.241 175.859 176.094 0.010 0.000 1.062 5 V CA -0.765 61.536 62.300 0.001 0.000 1.064 5 V CB 0.526 32.346 31.823 -0.004 0.000 1.197 5 V HN 0.120 8.308 8.190 -0.003 0.000 0.451 6 E N 1.195 121.404 120.200 0.015 0.000 2.366 6 E HA 0.178 4.548 4.350 0.033 0.000 0.266 6 E C -1.410 175.219 176.600 0.049 0.000 1.051 6 E CA -1.864 54.555 56.400 0.033 0.000 0.884 6 E CB -0.854 28.865 29.700 0.033 0.000 1.006 6 E HN 0.108 8.474 8.360 0.011 0.000 0.417 7 P HA 0.193 4.659 4.420 0.077 0.000 0.279 7 P C -0.598 176.769 177.300 0.112 0.000 1.276 7 P CA -0.565 62.603 63.100 0.113 0.000 0.801 7 P CB 0.989 32.808 31.700 0.199 0.000 1.127 8 R N -1.631 118.939 120.500 0.117 0.000 2.474 8 R HA 0.194 4.594 4.340 0.100 0.000 0.295 8 R C -0.888 175.513 176.300 0.169 0.000 0.980 8 R CA -1.114 55.058 56.100 0.120 0.000 0.934 8 R CB 1.272 31.632 30.300 0.100 0.000 1.101 8 R HN 0.288 8.630 8.270 0.121 0.000 0.469 9 K N 3.045 123.526 120.400 0.135 0.000 2.144 9 K HA 0.334 4.855 4.320 0.149 -0.112 0.270 9 K C -1.161 175.483 176.600 0.072 0.000 1.005 9 K CA -0.731 55.630 56.287 0.123 0.000 0.932 9 K CB 1.383 33.949 32.500 0.110 0.000 1.021 9 K HN 0.130 8.448 8.250 0.114 0.000 0.462 10 L N 2.998 124.253 121.223 0.053 0.000 2.365 10 L HA 0.714 5.167 4.340 -0.089 -0.167 0.273 10 L C -1.419 175.429 176.870 -0.038 0.000 1.000 10 L CA -1.259 53.545 54.840 -0.059 0.000 0.819 10 L CB 3.036 44.945 42.059 -0.251 0.000 1.284 10 L HN 0.749 9.044 8.230 0.108 0.000 0.418 11 V N 2.423 122.310 119.914 -0.045 0.000 2.555 11 V HA 0.385 4.555 4.120 -0.128 -0.127 0.302 11 V C -1.613 174.327 176.094 -0.256 0.000 1.038 11 V CA -1.206 61.006 62.300 -0.147 0.000 0.887 11 V CB 3.406 35.101 31.823 -0.213 0.000 0.991 11 V HN 0.682 8.867 8.190 -0.009 0.000 0.434 12 V N 6.545 126.302 119.914 -0.263 0.000 2.334 12 V HA 0.628 4.918 4.120 -0.193 -0.286 0.281 12 V C -0.536 175.413 176.094 -0.241 0.000 1.016 12 V CA -2.281 59.891 62.300 -0.213 0.000 0.832 12 V CB 0.625 32.383 31.823 -0.107 0.000 0.999 12 V HN 0.982 8.932 8.190 -0.215 0.111 0.439 13 Y N 7.059 127.305 120.300 -0.091 0.000 2.335 13 Y HA 0.326 5.010 4.550 -0.057 -0.168 0.331 13 Y C 0.056 175.916 175.900 -0.068 0.000 1.094 13 Y CA 0.022 58.063 58.100 -0.098 0.000 1.253 13 Y CB 0.640 38.981 38.460 -0.198 0.000 1.203 13 Y HN 0.676 8.870 8.280 -0.144 0.000 0.508 14 G N 1.573 110.451 108.800 0.130 0.000 2.731 14 G HA2 0.696 4.696 3.960 0.067 0.000 0.309 14 G HA3 0.696 4.681 3.960 0.043 0.000 0.309 14 G C -3.295 171.643 174.900 0.063 0.000 1.273 14 G CA -0.038 45.105 45.100 0.071 0.000 0.798 14 G HN 0.850 9.235 8.290 0.158 0.000 0.509 15 R N -2.096 118.424 120.500 0.034 0.000 2.523 15 R HA 0.227 4.587 4.340 0.033 0.000 0.278 15 R C -1.754 174.553 176.300 0.012 0.000 1.150 15 R CA -0.554 55.561 56.100 0.026 0.000 0.987 15 R CB 1.750 32.064 30.300 0.022 0.000 1.232 15 R HN 0.264 8.548 8.270 0.023 0.000 0.424 16 E N 0.102 120.309 120.200 0.012 0.000 8.077 16 E HA -0.299 4.056 4.350 0.008 0.000 0.162 16 E C -0.610 175.994 176.600 0.008 0.000 1.458 16 E CA 0.270 56.674 56.400 0.007 0.000 2.527 16 E CB -0.275 29.424 29.700 -0.001 0.000 1.500 16 E HN 0.562 8.932 8.360 0.017 0.000 0.455 17 G N 0.144 108.948 108.800 0.007 0.000 2.530 17 G HA2 0.103 4.076 3.960 0.022 0.000 0.313 17 G HA3 0.103 4.077 3.960 0.022 0.000 0.313 17 G C -1.272 173.639 174.900 0.018 0.000 0.971 17 G CA -0.345 44.766 45.100 0.018 0.000 1.237 17 G HN 0.084 8.376 8.290 0.004 0.000 0.446 18 C N 4.766 124.081 119.300 0.024 0.000 2.376 18 C HA 0.286 4.743 4.460 -0.006 0.000 0.335 18 C C 0.650 175.697 174.990 0.094 0.000 1.229 18 C CA -2.323 56.709 59.018 0.023 0.000 1.867 18 C CB 2.454 30.189 27.740 -0.007 0.000 2.319 18 C HN -0.305 7.937 8.230 0.021 0.000 0.515 19 H N 5.715 124.756 119.070 -0.048 0.000 2.353 19 H HA -0.261 4.268 4.556 -0.044 0.000 0.300 19 H C 1.581 176.855 175.328 -0.090 0.000 1.090 19 H CA 2.772 58.787 56.048 -0.056 0.000 1.327 19 H CB 0.284 30.018 29.762 -0.047 0.000 1.383 19 H HN 0.661 8.994 8.280 0.089 0.000 0.508 20 L N -0.921 120.303 121.223 0.002 0.000 2.079 20 L HA -0.308 3.901 4.340 -0.219 0.000 0.210 20 L C 1.974 178.795 176.870 -0.082 0.000 1.081 20 L CA 3.294 58.055 54.840 -0.132 0.000 0.752 20 L CB -0.906 41.046 42.059 -0.179 0.000 0.896 20 L HN -0.257 7.988 8.230 0.026 0.000 0.433 21 C N -0.869 118.413 119.300 -0.030 0.000 2.432 21 C HA -0.455 3.991 4.460 -0.023 0.000 0.277 21 C C 2.077 177.048 174.990 -0.031 0.000 1.249 21 C CA 4.149 63.154 59.018 -0.021 0.000 1.725 21 C CB -1.086 26.651 27.740 -0.004 0.000 2.028 21 C HN 0.085 8.212 8.230 -0.011 0.097 0.477 22 E N -0.303 119.881 120.200 -0.027 0.000 2.085 22 E HA -0.364 3.967 4.350 -0.032 0.000 0.194 22 E C 2.746 179.305 176.600 -0.068 0.000 0.994 22 E CA 3.226 59.599 56.400 -0.045 0.000 0.801 22 E CB -0.627 29.039 29.700 -0.056 0.000 0.743 22 E HN -0.451 7.841 8.360 -0.004 0.065 0.453 23 E N -0.830 119.316 120.200 -0.091 0.000 2.077 23 E HA -0.252 4.043 4.350 -0.091 0.000 0.193 23 E C 2.730 179.288 176.600 -0.071 0.000 0.989 23 E CA 2.497 58.839 56.400 -0.096 0.000 0.800 23 E CB -0.507 29.115 29.700 -0.130 0.000 0.746 23 E HN 0.251 8.554 8.360 -0.094 0.000 0.452 24 M N -0.288 119.268 119.600 -0.072 0.000 2.175 24 M HA -0.302 4.147 4.480 -0.051 0.000 0.264 24 M C 2.518 178.799 176.300 -0.032 0.000 1.063 24 M CA 4.089 59.357 55.300 -0.054 0.000 1.119 24 M CB 0.133 32.700 32.600 -0.056 0.000 1.377 24 M HN -0.107 8.134 8.290 -0.082 0.000 0.415 25 I N 0.169 120.720 120.570 -0.032 0.000 2.163 25 I HA -0.601 3.562 4.170 -0.012 0.000 0.243 25 I C 1.498 177.606 176.117 -0.015 0.000 1.085 25 I CA 4.178 65.466 61.300 -0.021 0.000 1.347 25 I CB -0.593 37.392 38.000 -0.025 0.000 1.044 25 I HN 0.457 8.469 8.210 -0.039 0.175 0.408 26 A N -1.070 121.736 122.820 -0.024 0.000 1.908 26 A HA -0.385 3.925 4.320 -0.017 0.000 0.218 26 A C 2.118 179.700 177.584 -0.004 0.000 1.181 26 A CA 3.543 55.568 52.037 -0.019 0.000 0.627 26 A CB -1.020 17.962 19.000 -0.030 0.000 0.818 26 A HN 0.207 8.336 8.150 -0.035 0.000 0.445 27 S N -0.153 115.546 115.700 -0.003 0.000 2.356 27 S HA -0.294 4.185 4.470 0.015 0.000 0.223 27 S C 2.113 176.747 174.600 0.056 0.000 1.032 27 S CA 4.500 62.709 58.200 0.015 0.000 1.005 27 S CB -0.241 62.959 63.200 -0.001 0.000 0.867 27 S HN -0.375 7.842 8.310 -0.016 0.084 0.449 28 L N 0.454 121.723 121.223 0.078 0.000 2.156 28 L HA -0.280 4.276 4.340 0.359 0.000 0.208 28 L C 2.122 179.060 176.870 0.113 0.000 1.095 28 L CA 2.773 57.749 54.840 0.227 0.000 0.770 28 L CB -0.642 41.557 42.059 0.234 0.000 0.914 28 L HN 0.509 8.654 8.230 0.038 0.107 0.439 29 R N -1.053 119.452 120.500 0.008 0.000 2.096 29 R HA -0.282 3.976 4.340 -0.137 0.000 0.235 29 R C 2.801 179.077 176.300 -0.040 0.000 1.127 29 R CA 2.388 58.454 56.100 -0.058 0.000 0.968 29 R CB -0.610 29.670 30.300 -0.033 0.000 0.861 29 R HN 0.246 8.423 8.270 0.017 0.103 0.440 30 V N -0.276 119.639 119.914 0.001 0.000 2.358 30 V HA -0.324 3.800 4.120 0.007 0.000 0.246 30 V C 2.655 178.762 176.094 0.020 0.000 1.047 30 V CA 3.526 65.833 62.300 0.013 0.000 1.035 30 V CB -0.590 31.247 31.823 0.022 0.000 0.658 30 V HN -0.374 7.823 8.190 0.013 0.000 0.452 31 L N -0.268 120.993 121.223 0.064 0.000 2.083 31 L HA -0.443 3.959 4.340 0.104 0.000 0.209 31 L C 1.772 178.608 176.870 -0.058 0.000 1.083 31 L CA 3.059 57.971 54.840 0.120 0.000 0.752 31 L CB -0.636 41.647 42.059 0.372 0.000 0.899 31 L HN -0.161 8.059 8.230 0.093 0.066 0.433 32 Q N -2.403 117.208 119.800 -0.316 0.000 2.297 32 Q HA -0.259 3.722 4.340 -0.901 -0.181 0.208 32 Q C 1.583 177.542 176.000 -0.067 0.000 0.981 32 Q CA 2.514 58.002 55.803 -0.524 0.000 0.876 32 Q CB -0.169 28.159 28.738 -0.684 0.000 0.921 32 Q HN 0.210 8.141 8.270 -0.229 0.202 0.446 33 K N -3.487 116.905 120.400 -0.014 0.000 2.155 33 K HA -0.135 4.234 4.320 0.081 0.000 0.203 33 K C 0.982 177.607 176.600 0.041 0.000 1.052 33 K CA 1.982 58.295 56.287 0.043 0.000 0.948 33 K CB 0.205 32.722 32.500 0.029 0.000 0.728 33 K HN -0.548 7.515 8.250 -0.040 0.162 0.448 34 K N -2.401 118.019 120.400 0.033 0.000 2.141 34 K HA -0.010 4.335 4.320 0.040 0.000 0.202 34 K C 0.509 177.146 176.600 0.061 0.000 1.045 34 K CA 1.222 57.537 56.287 0.047 0.000 0.971 34 K CB 1.204 33.737 32.500 0.055 0.000 0.795 34 K HN -0.405 7.718 8.250 0.020 0.139 0.459 35 S N -1.874 113.862 115.700 0.059 0.000 2.733 35 S HA 0.232 4.767 4.470 0.108 0.000 0.294 35 S C -1.809 172.763 174.600 -0.048 0.000 1.149 35 S CA -1.193 57.063 58.200 0.094 0.000 1.034 35 S CB 1.760 65.074 63.200 0.189 0.000 1.015 35 S HN 0.355 8.561 8.310 0.024 0.118 0.486 36 W N 7.048 128.241 121.300 -0.179 0.000 2.266 36 W HA 0.009 4.335 4.660 -0.556 0.000 0.317 36 W C -2.108 174.310 176.519 -0.169 0.000 1.310 36 W CA 0.819 57.980 57.345 -0.306 0.000 1.207 36 W CB 1.158 30.522 29.460 -0.160 0.000 1.199 36 W HN 0.457 8.774 8.180 0.229 0.000 0.544 37 F N -1.666 118.006 119.950 -0.462 0.000 2.993 37 F HA 0.489 5.090 4.527 -0.077 -0.121 0.338 37 F C -2.060 173.496 175.800 -0.408 0.000 1.199 37 F CA -2.899 54.939 58.000 -0.269 0.000 1.069 37 F CB 0.270 39.190 39.000 -0.134 0.000 1.294 37 F HN -0.167 7.074 8.300 -1.765 0.000 0.513 38 E N -3.029 116.648 120.200 -0.871 0.000 9.227 38 E HA -0.345 3.465 4.350 -0.900 0.000 0.395 38 E C -1.702 174.759 176.600 -0.233 0.000 1.429 38 E CA 1.437 57.510 56.400 -0.546 0.000 2.482 38 E CB -0.011 29.645 29.700 -0.073 0.000 1.056 38 E HN -0.277 6.910 8.360 -1.956 0.000 0.417 39 L N 0.398 121.535 121.223 -0.142 0.000 2.596 39 L HA 0.303 4.639 4.340 -0.006 0.000 0.265 39 L C -1.548 175.298 176.870 -0.040 0.000 0.962 39 L CA -0.549 54.257 54.840 -0.058 0.000 0.891 39 L CB 2.511 44.524 42.059 -0.078 0.000 1.248 39 L HN 0.093 8.249 8.230 -0.123 0.000 0.410 40 E N 7.583 127.757 120.200 -0.042 0.000 2.218 40 E HA 0.387 4.719 4.350 -0.030 0.000 0.263 40 E C -2.035 174.514 176.600 -0.084 0.000 0.879 40 E CA -1.290 55.081 56.400 -0.047 0.000 0.762 40 E CB 3.115 32.793 29.700 -0.036 0.000 1.166 40 E HN -0.080 8.251 8.360 -0.048 0.000 0.415 41 V N 7.098 126.977 119.914 -0.059 0.000 2.350 41 V HA 0.562 4.876 4.120 -0.097 -0.253 0.276 41 V C -0.466 175.604 176.094 -0.039 0.000 1.028 41 V CA -1.120 61.144 62.300 -0.061 0.000 0.860 41 V CB 0.128 31.933 31.823 -0.030 0.000 0.990 41 V HN 0.448 8.616 8.190 -0.037 0.000 0.453 42 I N 8.180 128.723 120.570 -0.046 0.000 2.404 42 I HA 0.086 4.272 4.170 0.027 0.000 0.293 42 I C -1.495 174.689 176.117 0.111 0.000 0.992 42 I CA -1.306 60.014 61.300 0.034 0.000 1.149 42 I CB 2.723 40.752 38.000 0.048 0.000 1.315 42 I HN 0.436 8.584 8.210 -0.103 0.000 0.446 43 N N 6.988 125.738 118.700 0.085 0.000 2.431 43 N HA 0.203 5.222 4.740 0.078 -0.232 0.265 43 N C 1.280 176.850 175.510 0.099 0.000 1.184 43 N CA 0.951 54.049 53.050 0.080 0.000 0.943 43 N CB 0.216 38.732 38.487 0.047 0.000 1.080 43 N HN 0.581 8.998 8.380 0.062 0.000 0.477 44 I N -0.529 120.106 120.570 0.107 0.000 3.226 44 I HA -0.106 4.111 4.170 0.078 0.000 0.277 44 I C 0.574 176.721 176.117 0.049 0.000 1.243 44 I CA 1.481 62.831 61.300 0.084 0.000 1.459 44 I CB 0.368 38.428 38.000 0.101 0.000 1.093 44 I HN 0.514 8.789 8.210 0.108 0.000 0.453 45 D N 1.135 121.561 120.400 0.043 0.000 2.158 45 D HA -0.271 4.383 4.640 0.023 0.000 0.197 45 D C 1.653 177.966 176.300 0.021 0.000 0.995 45 D CA 2.883 56.898 54.000 0.026 0.000 0.846 45 D CB -0.173 40.640 40.800 0.021 0.000 0.941 45 D HN -0.034 8.323 8.370 0.050 0.043 0.456 46 G N -1.893 106.921 108.800 0.024 0.000 2.404 46 G HA2 -0.181 3.788 3.960 0.014 0.000 0.214 46 G HA3 -0.181 3.789 3.960 0.017 0.000 0.214 46 G C 0.095 175.005 174.900 0.016 0.000 1.189 46 G CA 0.603 45.713 45.100 0.017 0.000 0.789 46 G HN -0.197 8.103 8.290 0.030 0.007 0.533 47 N N 1.897 120.608 118.700 0.018 0.000 2.508 47 N HA 0.063 4.806 4.740 0.004 0.000 0.253 47 N C -0.006 175.523 175.510 0.032 0.000 1.145 47 N CA -0.498 52.559 53.050 0.013 0.000 0.973 47 N CB -0.866 37.619 38.487 -0.004 0.000 1.305 47 N HN -0.416 7.980 8.380 0.025 0.000 0.506 48 E N 2.972 123.205 120.200 0.054 0.000 2.338 48 E HA -0.359 4.000 4.350 0.015 0.000 0.197 48 E C 0.997 177.623 176.600 0.043 0.000 1.007 48 E CA 2.955 59.381 56.400 0.043 0.000 0.849 48 E CB 0.084 29.808 29.700 0.041 0.000 0.774 48 E HN -0.326 8.068 8.360 0.056 0.000 0.506 49 H N -0.623 118.397 119.070 -0.084 0.000 2.353 49 H HA -0.208 4.283 4.556 -0.110 0.000 0.300 49 H C 2.301 177.518 175.328 -0.186 0.000 1.090 49 H CA 2.586 58.564 56.048 -0.117 0.000 1.327 49 H CB -0.042 29.658 29.762 -0.102 0.000 1.383 49 H HN 0.071 8.478 8.280 0.264 0.031 0.508 50 L N -2.015 119.174 121.223 -0.057 0.000 2.109 50 L HA -0.313 3.806 4.340 -0.368 0.000 0.207 50 L C 1.856 178.625 176.870 -0.168 0.000 1.086 50 L CA 2.846 57.566 54.840 -0.202 0.000 0.760 50 L CB -0.447 41.515 42.059 -0.162 0.000 0.910 50 L HN -0.326 7.818 8.230 0.008 0.091 0.437 51 T N -0.095 114.421 114.554 -0.064 0.000 2.833 51 T HA -0.454 3.907 4.350 0.019 0.000 0.269 51 T C 0.969 175.616 174.700 -0.090 0.000 1.054 51 T CA 4.143 66.223 62.100 -0.034 0.000 1.135 51 T CB -0.294 68.568 68.868 -0.010 0.000 0.869 51 T HN -0.264 7.883 8.240 -0.035 0.071 0.466 52 R N -0.431 119.988 120.500 -0.136 0.000 2.096 52 R HA -0.220 4.048 4.340 -0.120 0.000 0.235 52 R C 1.412 177.581 176.300 -0.219 0.000 1.127 52 R CA 2.216 58.219 56.100 -0.162 0.000 0.968 52 R CB 0.189 30.371 30.300 -0.196 0.000 0.861 52 R HN -0.307 7.687 8.270 -0.124 0.202 0.440 53 L N -3.446 117.555 121.223 -0.369 0.000 2.023 53 L HA -0.269 3.835 4.340 -0.393 0.000 0.205 53 L C 1.410 177.984 176.870 -0.495 0.000 1.073 53 L CA 2.884 57.372 54.840 -0.587 0.000 0.745 53 L CB 0.589 41.977 42.059 -1.118 0.000 0.900 53 L HN -0.617 7.274 8.230 -0.376 0.114 0.435 54 Y N -7.320 112.946 120.300 -0.057 0.000 2.439 54 Y HA 0.038 4.591 4.550 0.004 0.000 0.281 54 Y C 1.210 177.099 175.900 -0.019 0.000 1.145 54 Y CA 0.277 58.366 58.100 -0.020 0.000 1.252 54 Y CB 1.051 39.503 38.460 -0.013 0.000 1.271 54 Y HN -0.035 8.010 8.280 -0.391 0.000 0.516 55 N N -1.406 117.372 118.700 0.131 0.000 3.348 55 N HA -0.580 4.187 4.740 0.046 0.000 0.192 55 N C 0.697 176.231 175.510 0.040 0.000 0.298 55 N CA 2.596 55.679 53.050 0.054 0.000 2.113 55 N CB -0.960 37.532 38.487 0.009 0.000 1.347 55 N HN -0.165 8.304 8.380 0.149 0.000 0.389 56 D N 0.846 121.258 120.400 0.020 0.000 2.249 56 D HA -0.021 4.582 4.640 -0.063 0.000 0.205 56 D C 0.972 177.228 176.300 -0.072 0.000 0.962 56 D CA 1.672 55.649 54.000 -0.037 0.000 0.860 56 D CB 0.797 41.577 40.800 -0.034 0.000 0.955 56 D HN -0.055 8.312 8.370 0.030 0.021 0.505 57 R N 1.607 122.146 120.500 0.065 0.000 3.956 57 R HA 0.162 4.619 4.340 0.196 0.000 0.237 57 R C -0.314 176.122 176.300 0.226 0.000 1.552 57 R CA -1.231 54.996 56.100 0.212 0.000 1.529 57 R CB -1.503 28.947 30.300 0.250 0.000 1.376 57 R HN -0.458 7.783 8.270 0.105 0.093 0.733 58 V N -0.883 119.084 119.914 0.089 0.000 5.142 58 V HA 0.238 4.396 4.120 0.063 0.000 0.146 58 V C -1.113 175.096 176.094 0.193 0.000 1.388 58 V CA -2.067 60.287 62.300 0.090 0.000 1.215 58 V CB -2.249 29.595 31.823 0.034 0.000 1.360 58 V HN -0.549 7.534 8.190 -0.085 0.056 0.377 59 P HA -0.260 4.331 4.420 0.055 -0.137 0.032 59 P C -1.221 176.146 177.300 0.112 0.000 0.557 59 P CA 1.231 64.397 63.100 0.110 0.000 1.022 59 P CB -2.736 29.032 31.700 0.113 0.000 1.821 60 V N -3.045 116.894 119.914 0.042 0.000 2.432 60 V HA 0.059 4.323 4.120 0.072 -0.101 0.275 60 V C -0.870 175.209 176.094 -0.026 0.000 1.043 60 V CA -1.559 60.736 62.300 -0.008 0.000 0.925 60 V CB 0.954 32.614 31.823 -0.271 0.000 0.985 60 V HN -0.010 8.207 8.190 0.022 -0.014 0.466 61 L N 7.609 128.806 121.223 -0.045 0.000 2.282 61 L HA 0.437 4.861 4.340 -0.113 -0.151 0.287 61 L C -1.990 174.845 176.870 -0.059 0.000 1.075 61 L CA -1.469 53.310 54.840 -0.101 0.000 0.839 61 L CB -0.319 41.633 42.059 -0.177 0.000 1.219 61 L HN 0.497 8.577 8.230 -0.039 0.127 0.434 62 F N 8.943 128.784 119.950 -0.182 0.000 2.404 62 F HA 0.331 4.923 4.527 -0.051 -0.095 0.339 62 F C -2.391 173.320 175.800 -0.148 0.000 1.105 62 F CA -2.274 55.667 58.000 -0.098 0.000 1.087 62 F CB 3.480 42.487 39.000 0.012 0.000 1.143 62 F HN 1.214 9.410 8.300 0.017 0.114 0.491 63 A N 8.242 130.504 122.820 -0.929 0.000 2.316 63 A HA 0.374 4.405 4.320 -0.481 0.000 0.311 63 A C -1.468 175.616 177.584 -0.834 0.000 1.339 63 A CA -1.500 50.090 52.037 -0.746 0.000 0.960 63 A CB 0.080 18.642 19.000 -0.731 0.000 1.152 63 A HN 1.075 8.640 8.150 -0.975 0.000 0.547 64 V N 5.446 125.153 119.914 -0.345 0.000 2.785 64 V HA -0.063 4.008 4.120 -0.080 0.000 0.300 64 V C -0.347 175.748 176.094 0.003 0.000 1.062 64 V CA 0.261 62.516 62.300 -0.075 0.000 1.029 64 V CB 1.184 33.079 31.823 0.119 0.000 1.024 64 V HN 0.088 8.159 8.190 -0.198 0.000 0.477 65 N N -0.357 118.374 118.700 0.052 0.000 2.829 65 N HA -0.330 4.450 4.740 0.067 0.000 0.250 65 N C -1.163 174.375 175.510 0.046 0.000 1.090 65 N CA 2.175 55.260 53.050 0.058 0.000 0.781 65 N CB -0.856 37.668 38.487 0.061 0.000 1.124 65 N HN 0.492 8.927 8.380 0.091 0.000 0.559 66 E N -1.502 118.707 120.200 0.015 0.000 2.527 66 E HA 0.025 4.400 4.350 0.042 0.000 0.211 66 E C -1.208 175.380 176.600 -0.021 0.000 1.031 66 E CA 0.400 56.809 56.400 0.015 0.000 1.654 66 E CB 1.834 31.577 29.700 0.072 0.000 2.873 66 E HN -0.420 7.894 8.360 -0.014 0.038 1.109 67 D N -0.167 120.158 120.400 -0.125 0.000 2.872 67 D HA -0.266 4.470 4.640 0.161 0.000 0.248 67 D C -1.925 174.399 176.300 0.040 0.000 1.104 67 D CA 1.512 55.542 54.000 0.050 0.000 0.784 67 D CB -1.219 39.706 40.800 0.208 0.000 1.036 67 D HN -0.176 8.030 8.370 -0.275 0.000 0.426 68 K N -4.236 116.009 120.400 -0.258 0.000 2.575 68 K HA 0.281 4.705 4.320 0.173 0.000 0.279 68 K C -2.299 174.238 176.600 -0.106 0.000 0.969 68 K CA -1.444 54.819 56.287 -0.040 0.000 0.868 68 K CB 3.019 35.485 32.500 -0.057 0.000 1.457 68 K HN -0.661 7.115 8.250 -0.790 0.000 0.426 69 E N 1.311 121.582 120.200 0.118 0.000 2.313 69 E HA -0.066 4.378 4.350 0.156 0.000 0.276 69 E C -0.676 175.881 176.600 -0.072 0.000 1.031 69 E CA 1.023 57.492 56.400 0.114 0.000 0.857 69 E CB 0.371 30.212 29.700 0.235 0.000 1.040 69 E HN 0.342 8.804 8.360 0.170 0.000 0.408 70 L N 4.305 125.432 121.223 -0.161 0.000 2.488 70 L HA 0.190 4.394 4.340 -0.226 0.000 0.186 70 L C 0.363 177.123 176.870 -0.184 0.000 1.124 70 L CA 1.395 56.091 54.840 -0.239 0.000 0.838 70 L CB 1.365 43.185 42.059 -0.398 0.000 1.107 70 L HN 0.788 8.936 8.230 -0.138 0.000 0.494 71 C N -5.090 114.092 119.300 -0.196 0.000 3.235 71 C HA 0.476 4.728 4.460 -0.346 0.000 0.351 71 C C -0.917 173.959 174.990 -0.190 0.000 1.520 71 C CA -1.829 57.023 59.018 -0.276 0.000 1.474 71 C CB 3.868 31.434 27.740 -0.289 0.000 2.019 71 C HN -0.507 7.610 8.230 -0.189 0.000 0.446 72 H N -3.265 115.734 119.070 -0.119 0.000 3.038 72 H HA 0.396 5.045 4.556 -0.034 -0.113 0.289 72 H C -1.537 173.732 175.328 -0.098 0.000 1.510 72 H CA -2.142 53.848 56.048 -0.097 0.000 1.227 72 H CB 1.115 30.795 29.762 -0.137 0.000 1.880 72 H HN 0.272 8.094 8.280 -0.763 0.000 0.594 73 Y N -3.014 117.466 120.300 0.300 0.000 3.032 73 Y HA -0.323 4.235 4.550 0.014 0.000 0.344 73 Y C -0.147 175.974 175.900 0.369 0.000 1.273 73 Y CA -0.576 57.635 58.100 0.185 0.000 1.588 73 Y CB -0.288 38.259 38.460 0.145 0.000 1.209 73 Y HN -0.555 8.124 8.280 0.664 0.000 0.597 74 F N -1.695 118.329 119.950 0.124 0.000 2.173 74 F HA -0.351 4.203 4.527 0.045 0.000 0.477 74 F C -0.606 175.146 175.800 -0.081 0.000 1.237 74 F CA 0.076 58.092 58.000 0.027 0.000 1.543 74 F CB -1.045 37.979 39.000 0.041 0.000 2.432 74 F HN 0.307 8.530 8.300 -0.128 0.000 0.736 75 L N 1.270 122.520 121.223 0.045 0.000 2.513 75 L HA -0.144 4.140 4.340 -0.094 0.000 0.272 75 L C 0.471 177.315 176.870 -0.043 0.000 1.187 75 L CA 1.002 55.819 54.840 -0.039 0.000 0.895 75 L CB 0.589 42.626 42.059 -0.037 0.000 1.147 75 L HN 0.034 8.285 8.230 0.036 0.000 0.483 76 D N 3.646 123.979 120.400 -0.113 0.000 2.194 76 D HA -0.128 4.466 4.640 -0.076 0.000 0.204 76 D C 1.342 177.602 176.300 -0.066 0.000 0.964 76 D CA 2.223 56.162 54.000 -0.102 0.000 0.846 76 D CB 0.332 41.039 40.800 -0.154 0.000 0.962 76 D HN 0.532 8.804 8.370 -0.163 0.000 0.490 77 S N -1.287 114.370 115.700 -0.072 0.000 1.706 77 S HA -0.505 3.933 4.470 -0.053 0.000 0.229 77 S C 0.892 175.470 174.600 -0.038 0.000 0.861 77 S CA 2.532 60.704 58.200 -0.046 0.000 1.488 77 S CB -1.266 61.922 63.200 -0.019 0.000 1.943 77 S HN 0.171 8.422 8.310 -0.097 0.000 0.533 78 D N 1.804 122.183 120.400 -0.036 0.000 2.104 78 D HA -0.279 4.354 4.640 -0.012 0.000 0.194 78 D C 1.661 177.947 176.300 -0.025 0.000 0.994 78 D CA 3.267 57.253 54.000 -0.024 0.000 0.830 78 D CB 0.004 40.788 40.800 -0.026 0.000 0.959 78 D HN 0.064 8.303 8.370 -0.040 0.107 0.452 79 V N -0.480 119.405 119.914 -0.049 0.000 2.261 79 V HA -0.312 3.792 4.120 -0.026 0.000 0.246 79 V C 2.165 178.241 176.094 -0.031 0.000 1.047 79 V CA 3.964 66.234 62.300 -0.050 0.000 1.015 79 V CB -0.431 31.334 31.823 -0.097 0.000 0.642 79 V HN -0.143 8.006 8.190 -0.067 0.000 0.446 80 I N -0.570 119.957 120.570 -0.072 0.000 2.493 80 I HA -0.275 3.881 4.170 -0.024 0.000 0.254 80 I C 1.515 177.654 176.117 0.037 0.000 1.160 80 I CA 1.250 62.519 61.300 -0.052 0.000 1.445 80 I CB -0.583 37.311 38.000 -0.176 0.000 1.086 80 I HN -0.058 8.091 8.210 -0.102 0.000 0.433 81 G N -0.182 108.628 108.800 0.017 0.000 2.418 81 G HA2 -0.361 3.627 3.960 0.048 0.000 0.217 81 G HA3 -0.361 3.646 3.960 0.023 -0.034 0.217 81 G C 0.696 175.623 174.900 0.045 0.000 1.158 81 G CA 2.125 47.246 45.100 0.035 0.000 0.771 81 G HN 0.359 8.447 8.290 -0.010 0.196 0.545 82 A N 0.136 122.983 122.820 0.044 0.000 2.067 82 A HA -0.131 4.205 4.320 0.026 0.000 0.219 82 A C 0.212 177.837 177.584 0.069 0.000 1.158 82 A CA 2.054 54.117 52.037 0.044 0.000 0.661 82 A CB -0.441 18.581 19.000 0.036 0.000 0.801 82 A HN -0.111 8.058 8.150 0.032 0.000 0.452 83 Y N -1.524 118.750 120.300 -0.043 0.000 2.205 83 Y HA -0.117 4.408 4.550 -0.041 0.000 0.292 83 Y C 1.218 177.099 175.900 -0.032 0.000 1.119 83 Y CA 2.431 60.501 58.100 -0.049 0.000 1.117 83 Y CB 1.102 39.513 38.460 -0.083 0.000 1.037 83 Y HN -0.695 7.523 8.280 0.174 0.166 0.510 84 L N -3.388 117.889 121.223 0.090 0.000 2.109 84 L HA -0.149 4.147 4.340 -0.073 0.000 0.207 84 L C 0.139 177.008 176.870 -0.001 0.000 1.086 84 L CA 1.538 56.401 54.840 0.039 0.000 0.760 84 L CB 0.283 42.444 42.059 0.170 0.000 0.910 84 L HN 0.412 8.636 8.230 0.195 0.123 0.437 85 S N 0.000 115.711 115.700 0.018 0.000 2.498 85 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 85 S CA 0.000 58.209 58.200 0.015 0.000 1.107 85 S CB 0.000 63.229 63.200 0.048 0.000 0.593 85 S HN 0.000 8.331 8.310 0.035 0.000 0.517