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 1hoy_20_A DATA FIRST_RESID 1 DATA SEQUENCE IVCHTTATSP ISAVTCPPGE NLCYRKMWCD AFCSSRGKVV ELGCAATCPS DATA SEQUENCE KKPYEEVTCc STDKcNPHPK QRPG 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 I HA 0.000 4.159 4.170 -0.018 0.000 0.000 1 I C 0.000 176.099 176.117 -0.031 0.000 0.000 1 I CA 0.000 61.288 61.300 -0.021 0.000 0.000 1 I CB 0.000 37.985 38.000 -0.025 0.000 0.000 2 V N -0.928 118.952 119.914 -0.057 0.000 2.960 2 V HA 0.355 4.442 4.120 -0.055 0.000 0.315 2 V C -1.107 174.884 176.094 -0.172 0.000 1.087 2 V CA -1.160 61.091 62.300 -0.083 0.000 0.982 2 V CB 2.284 34.068 31.823 -0.064 0.000 1.039 2 V HN 0.104 8.256 8.190 -0.064 0.000 0.437 3 C N 0.013 119.194 119.300 -0.198 0.000 2.994 3 C HA 0.371 4.532 4.460 -0.498 0.000 0.305 3 C C -1.312 173.505 174.990 -0.289 0.000 1.251 3 C CA -1.815 57.013 59.018 -0.317 0.000 1.478 3 C CB 3.862 31.501 27.740 -0.168 0.000 1.922 3 C HN 0.199 8.355 8.230 -0.123 0.000 0.472 4 H N 1.142 120.174 119.070 -0.063 0.000 2.562 4 H HA 0.310 5.011 4.556 -0.025 -0.161 0.352 4 H C 0.366 175.643 175.328 -0.085 0.000 1.125 4 H CA -0.620 55.397 56.048 -0.051 0.000 1.379 4 H CB 1.024 30.771 29.762 -0.025 0.000 1.464 4 H HN 0.408 8.354 8.280 -0.556 0.000 0.563 5 T N -1.086 113.516 114.554 0.080 0.000 2.772 5 T HA 0.523 5.032 4.350 -0.011 -0.165 0.288 5 T C 1.125 175.845 174.700 0.034 0.000 0.994 5 T CA -2.093 60.027 62.100 0.034 0.000 0.951 5 T CB 1.000 69.900 68.868 0.054 0.000 0.933 5 T HN -0.095 8.215 8.240 0.116 0.000 0.447 6 T N 5.864 120.417 114.554 -0.003 0.000 3.015 6 T HA 0.300 4.834 4.350 0.019 -0.173 0.250 6 T C 0.502 175.237 174.700 0.058 0.000 1.057 6 T CA 0.645 62.743 62.100 -0.002 0.000 1.066 6 T CB 0.672 69.468 68.868 -0.121 0.000 0.959 6 T HN -0.039 8.177 8.240 -0.040 0.000 0.488 7 A N 1.626 124.506 122.820 0.100 0.000 1.855 7 A HA -0.091 4.404 4.320 0.174 -0.071 0.213 7 A C 0.852 178.499 177.584 0.104 0.000 1.195 7 A CA 2.300 54.428 52.037 0.152 0.000 0.610 7 A CB -0.047 19.090 19.000 0.228 0.000 0.837 7 A HN 0.160 8.364 8.150 0.091 0.000 0.444 8 T N -1.060 113.549 114.554 0.091 0.000 2.995 8 T HA -0.181 4.209 4.350 0.066 0.000 0.216 8 T C 0.979 175.712 174.700 0.055 0.000 1.000 8 T CA 0.479 62.621 62.100 0.069 0.000 2.118 8 T CB 0.303 69.212 68.868 0.068 0.000 1.401 8 T HN -0.180 8.118 8.240 0.096 0.000 0.389 9 S N 1.992 117.721 115.700 0.049 0.000 2.629 9 S HA -0.016 4.475 4.470 0.036 0.000 0.250 9 S C -0.638 173.986 174.600 0.039 0.000 1.318 9 S CA -0.204 58.020 58.200 0.040 0.000 0.970 9 S CB -0.560 62.662 63.200 0.038 0.000 0.996 9 S HN -0.319 8.022 8.310 0.051 0.000 0.563 10 P HA -0.043 4.394 4.420 0.028 0.000 0.214 10 P C -0.879 176.441 177.300 0.033 0.000 1.162 10 P CA 1.311 64.427 63.100 0.027 0.000 0.871 10 P CB 0.764 32.474 31.700 0.016 0.000 0.783 11 I N -3.834 116.755 120.570 0.032 0.000 2.764 11 I HA -0.001 4.412 4.170 0.061 -0.207 0.270 11 I C -2.393 173.738 176.117 0.023 0.000 1.551 11 I CA 0.395 61.717 61.300 0.036 0.000 1.262 11 I CB 0.778 38.797 38.000 0.033 0.000 1.639 11 I HN -0.367 7.860 8.210 0.029 0.000 0.402 12 S N 7.869 123.620 115.700 0.085 0.000 2.533 12 S HA 0.185 4.703 4.470 0.079 0.000 0.271 12 S C -1.341 173.399 174.600 0.235 0.000 1.143 12 S CA -0.811 57.459 58.200 0.117 0.000 0.891 12 S CB 3.308 66.547 63.200 0.065 0.000 1.105 12 S HN -0.032 8.344 8.310 0.109 0.000 0.468 13 A N 3.782 126.813 122.820 0.351 0.000 2.544 13 A HA 0.031 4.482 4.320 0.066 -0.091 0.301 13 A C -1.178 176.443 177.584 0.062 0.000 1.368 13 A CA 0.251 52.402 52.037 0.190 0.000 1.045 13 A CB -1.369 17.729 19.000 0.163 0.000 1.129 13 A HN 0.630 8.968 8.150 0.314 0.000 0.540 14 V N 0.300 120.232 119.914 0.029 0.000 2.531 14 V HA 0.499 4.633 4.120 0.022 0.000 0.301 14 V C -0.689 175.408 176.094 0.004 0.000 1.034 14 V CA -2.246 60.067 62.300 0.021 0.000 0.865 14 V CB 2.865 34.708 31.823 0.033 0.000 0.995 14 V HN -0.164 8.037 8.190 0.019 0.000 0.424 15 T N 7.128 121.684 114.554 0.003 0.000 2.939 15 T HA -0.296 4.185 4.350 -0.008 -0.135 0.312 15 T C -0.136 174.571 174.700 0.011 0.000 1.064 15 T CA 1.930 64.030 62.100 0.001 0.000 1.136 15 T CB 0.211 69.081 68.868 0.003 0.000 1.035 15 T HN 0.139 8.382 8.240 0.006 0.000 0.538 16 C N 6.567 125.875 119.300 0.013 0.000 2.380 16 C HA 0.242 4.720 4.460 0.029 0.000 0.393 16 C C -1.707 173.296 174.990 0.020 0.000 1.284 16 C CA -2.459 56.574 59.018 0.025 0.000 2.033 16 C CB 0.763 28.527 27.740 0.040 0.000 2.165 16 C HN 0.577 8.812 8.230 0.008 0.000 0.540 17 P HA 0.213 4.642 4.420 0.015 0.000 0.297 17 P C -2.343 174.965 177.300 0.014 0.000 1.303 17 P CA -1.092 62.018 63.100 0.017 0.000 0.753 17 P CB -0.816 30.894 31.700 0.017 0.000 1.281 18 P HA -0.078 4.346 4.420 0.007 0.000 0.281 18 P C -0.877 176.426 177.300 0.006 0.000 1.286 18 P CA 0.423 63.527 63.100 0.007 0.000 0.772 18 P CB -0.563 31.140 31.700 0.005 0.000 0.862 19 G N 4.266 113.070 108.800 0.006 0.000 4.332 19 G HA2 -0.179 3.781 3.960 0.000 0.000 0.198 19 G HA3 -0.179 3.782 3.960 0.001 0.000 0.198 19 G C -1.073 173.830 174.900 0.004 0.000 1.460 19 G CA 0.579 45.681 45.100 0.003 0.000 0.900 19 G HN 0.110 8.404 8.290 0.007 0.000 0.325 20 E N 4.548 124.755 120.200 0.012 0.000 2.161 20 E HA -0.171 4.286 4.350 0.014 -0.099 0.263 20 E C -0.465 176.145 176.600 0.018 0.000 1.185 20 E CA 0.419 56.832 56.400 0.021 0.000 0.938 20 E CB -0.968 28.759 29.700 0.045 0.000 1.023 20 E HN -0.090 8.279 8.360 0.015 0.000 0.433 21 N N 3.787 122.495 118.700 0.013 0.000 2.383 21 N HA -0.071 4.673 4.740 0.007 0.000 0.192 21 N C -0.860 174.657 175.510 0.012 0.000 1.141 21 N CA 0.994 54.050 53.050 0.009 0.000 0.851 21 N CB 0.400 38.890 38.487 0.005 0.000 0.976 21 N HN 0.144 8.531 8.380 0.010 0.000 0.465 22 L N -9.431 111.805 121.223 0.023 0.000 3.076 22 L HA 0.435 4.781 4.340 0.009 0.000 0.298 22 L C -2.571 174.330 176.870 0.051 0.000 0.928 22 L CA -0.300 54.554 54.840 0.024 0.000 1.047 22 L CB 0.945 43.017 42.059 0.022 0.000 1.632 22 L HN -0.750 7.405 8.230 0.032 0.095 0.356 23 C N -2.716 116.610 119.300 0.043 0.000 2.604 23 C HA 0.802 5.409 4.460 0.110 -0.081 0.416 23 C C -0.783 174.305 174.990 0.163 0.000 1.566 23 C CA -1.562 57.491 59.018 0.059 0.000 1.812 23 C CB 3.056 30.752 27.740 -0.073 0.000 2.028 23 C HN 0.580 8.699 8.230 0.020 0.124 0.489 24 Y N -4.176 116.101 120.300 -0.038 0.000 2.741 24 Y HA 0.323 4.858 4.550 -0.036 -0.007 0.339 24 Y C -3.169 172.698 175.900 -0.054 0.000 1.226 24 Y CA -0.633 57.443 58.100 -0.039 0.000 1.072 24 Y CB 1.593 40.033 38.460 -0.033 0.000 1.331 24 Y HN 0.484 8.784 8.280 -0.230 -0.158 0.453 25 R N -1.247 119.255 120.500 0.002 0.000 2.521 25 R HA 0.232 4.342 4.340 -0.384 0.000 0.295 25 R C -1.102 175.163 176.300 -0.059 0.000 1.183 25 R CA -1.069 54.938 56.100 -0.153 0.000 0.957 25 R CB 1.028 31.262 30.300 -0.111 0.000 1.171 25 R HN 0.361 8.721 8.270 0.175 0.015 0.494 26 K N 5.108 125.447 120.400 -0.102 0.000 2.126 26 K HA 0.023 4.345 4.320 -0.163 -0.099 0.257 26 K C -1.624 174.553 176.600 -0.705 0.000 1.007 26 K CA -0.059 56.040 56.287 -0.314 0.000 0.928 26 K CB 1.634 33.965 32.500 -0.281 0.000 1.013 26 K HN -0.341 7.714 8.250 -0.165 0.096 0.473 27 M N -0.653 118.470 119.600 -0.795 0.000 2.520 27 M HA 0.035 3.942 4.480 -0.955 0.000 0.283 27 M C -2.181 173.856 176.300 -0.437 0.000 1.237 27 M CA -0.372 54.502 55.300 -0.710 0.000 0.885 27 M CB 4.066 36.501 32.600 -0.275 0.000 1.727 27 M HN 0.142 8.087 8.290 -0.576 0.000 0.468 28 W N -1.659 119.699 121.300 0.097 0.000 4.483 28 W HA 0.234 4.993 4.660 0.166 0.000 0.316 28 W C -2.166 174.397 176.519 0.073 0.000 3.472 28 W CA 0.376 57.793 57.345 0.120 0.000 1.137 28 W CB 1.058 30.601 29.460 0.138 0.000 2.116 28 W HN 0.181 8.264 8.180 -0.298 -0.081 0.348 29 C N 2.232 121.893 119.300 0.602 0.000 3.198 29 C HA 0.157 4.776 4.460 0.265 0.000 0.438 29 C C -1.489 173.688 174.990 0.311 0.000 0.952 29 C CA -0.071 59.142 59.018 0.326 0.000 1.216 29 C CB 2.008 29.857 27.740 0.182 0.000 1.594 29 C HN -0.159 8.669 8.230 0.997 0.000 0.598 30 D N 4.496 125.068 120.400 0.288 0.000 2.278 30 D HA -0.179 4.624 4.640 0.271 0.000 0.234 30 D C 1.609 178.045 176.300 0.227 0.000 1.344 30 D CA 1.095 55.249 54.000 0.258 0.000 0.892 30 D CB 1.020 41.958 40.800 0.229 0.000 1.204 30 D HN 0.099 8.621 8.370 0.253 0.000 0.489 31 A N 0.048 123.037 122.820 0.281 0.000 2.248 31 A HA -0.137 4.212 4.320 0.049 0.000 0.210 31 A C -0.405 177.232 177.584 0.088 0.000 1.174 31 A CA 1.877 54.013 52.037 0.165 0.000 0.750 31 A CB -0.581 18.506 19.000 0.145 0.000 0.780 31 A HN 0.382 8.729 8.150 0.329 0.000 0.478 32 F N -5.721 114.243 119.950 0.024 0.000 2.746 32 F HA 0.291 4.826 4.527 0.012 0.000 0.313 32 F C -0.663 175.152 175.800 0.026 0.000 1.095 32 F CA -1.808 56.205 58.000 0.021 0.000 1.224 32 F CB 0.592 39.607 39.000 0.025 0.000 1.060 32 F HN -0.504 8.046 8.300 0.559 0.086 0.584 33 C N 1.174 120.605 119.300 0.218 0.000 3.200 33 C HA -0.438 4.111 4.460 0.149 0.000 0.263 33 C C -0.613 174.453 174.990 0.127 0.000 1.345 33 C CA 0.096 59.199 59.018 0.142 0.000 2.274 33 C CB -1.326 26.467 27.740 0.088 0.000 1.459 33 C HN -0.447 7.786 8.230 0.244 0.144 0.501 34 S N 2.349 118.134 115.700 0.141 0.000 2.617 34 S HA -0.052 4.487 4.470 0.115 0.000 0.255 34 S C 0.933 175.577 174.600 0.073 0.000 1.318 34 S CA 0.189 58.453 58.200 0.106 0.000 0.978 34 S CB 0.824 64.075 63.200 0.084 0.000 0.961 34 S HN -0.394 8.009 8.310 0.156 0.000 0.582 35 S N 1.216 116.950 115.700 0.056 0.000 2.547 35 S HA -0.127 4.369 4.470 0.044 0.000 0.235 35 S C 0.047 174.669 174.600 0.038 0.000 0.980 35 S CA 1.730 59.956 58.200 0.042 0.000 0.941 35 S CB -0.214 63.006 63.200 0.033 0.000 0.763 35 S HN 0.420 8.763 8.310 0.055 0.000 0.532 36 R N -0.461 120.063 120.500 0.041 0.000 2.339 36 R HA -0.040 4.316 4.340 0.027 0.000 0.199 36 R C 0.702 177.026 176.300 0.040 0.000 1.018 36 R CA -0.437 55.684 56.100 0.035 0.000 1.036 36 R CB -0.950 29.369 30.300 0.032 0.000 0.899 36 R HN -0.227 7.994 8.270 0.047 0.077 0.473 37 G N -0.432 108.397 108.800 0.048 0.000 2.554 37 G HA2 -0.463 3.528 3.960 0.052 0.000 0.253 37 G HA3 -0.463 3.522 3.960 0.042 0.000 0.253 37 G C -1.356 173.585 174.900 0.069 0.000 1.172 37 G CA 0.274 45.405 45.100 0.051 0.000 0.950 37 G HN -0.175 8.047 8.290 0.051 0.098 0.557 38 K N 0.851 121.287 120.400 0.058 0.000 2.632 38 K HA 0.237 4.683 4.320 0.123 -0.052 0.267 38 K C 0.306 176.931 176.600 0.041 0.000 1.028 38 K CA -2.007 54.322 56.287 0.071 0.000 1.045 38 K CB 0.589 33.116 32.500 0.045 0.000 1.400 38 K HN -0.093 8.182 8.250 0.040 0.000 0.522 39 V N -1.113 118.797 119.914 -0.007 0.000 3.547 39 V HA 0.293 4.419 4.120 0.010 0.000 0.289 39 V C -0.814 175.146 176.094 -0.224 0.000 1.226 39 V CA -0.992 61.279 62.300 -0.048 0.000 0.966 39 V CB 1.243 33.124 31.823 0.096 0.000 1.255 39 V HN -0.219 8.024 8.190 -0.039 -0.076 0.466 40 V N -2.561 117.177 119.914 -0.294 0.000 2.791 40 V HA 0.341 4.388 4.120 -0.459 -0.202 0.258 40 V C -1.076 174.715 176.094 -0.505 0.000 0.875 40 V CA -0.685 61.323 62.300 -0.486 0.000 0.922 40 V CB 1.280 32.710 31.823 -0.655 0.000 1.034 40 V HN -0.018 8.052 8.190 -0.200 0.000 0.492 41 E N 4.335 124.290 120.200 -0.407 0.000 2.122 41 E HA 0.104 4.370 4.350 -0.141 0.000 0.288 41 E C -0.212 176.227 176.600 -0.269 0.000 1.260 41 E CA -0.965 55.328 56.400 -0.179 0.000 1.344 41 E CB -0.705 29.108 29.700 0.188 0.000 1.337 41 E HN -0.261 7.737 8.360 -0.603 0.000 0.484 42 L N 0.567 121.525 121.223 -0.441 0.000 2.425 42 L HA -0.194 3.623 4.340 -1.016 -0.086 0.225 42 L C 0.566 176.878 176.870 -0.930 0.000 1.222 42 L CA 0.869 55.263 54.840 -0.743 0.000 0.832 42 L CB 0.228 42.029 42.059 -0.430 0.000 1.238 42 L HN -0.032 7.892 8.230 -0.433 0.045 0.533 43 G N -4.403 103.696 108.800 -1.168 0.000 2.441 43 G HA2 0.106 4.134 3.960 -0.221 0.000 0.222 43 G HA3 0.106 3.968 3.960 -0.162 0.000 0.222 43 G C -2.499 172.319 174.900 -0.137 0.000 1.254 43 G CA 0.182 44.984 45.100 -0.496 0.000 0.959 43 G HN 0.455 8.352 8.290 -1.108 -0.272 0.474 44 C N 1.783 121.302 119.300 0.366 0.000 2.470 44 C HA 0.547 5.256 4.460 0.236 -0.107 0.341 44 C C -1.553 173.658 174.990 0.368 0.000 1.190 44 C CA -1.168 58.039 59.018 0.316 0.000 1.904 44 C CB 3.559 31.378 27.740 0.131 0.000 2.354 44 C HN 0.389 8.886 8.230 0.445 0.000 0.509 45 A N 0.533 123.462 122.820 0.182 0.000 2.583 45 A HA 0.122 4.413 4.320 -0.049 0.000 0.298 45 A C -1.566 176.025 177.584 0.012 0.000 1.055 45 A CA -0.292 51.746 52.037 0.002 0.000 0.714 45 A CB 2.392 21.283 19.000 -0.182 0.000 1.277 45 A HN 0.649 8.792 8.150 0.154 0.099 0.406 46 A N 0.181 122.989 122.820 -0.019 0.000 1.892 46 A HA -0.153 4.396 4.320 0.000 -0.229 0.218 46 A C -0.306 177.275 177.584 -0.005 0.000 1.188 46 A CA 2.420 54.451 52.037 -0.010 0.000 0.631 46 A CB -0.069 18.919 19.000 -0.019 0.000 0.822 46 A HN 0.408 8.534 8.150 -0.041 0.000 0.447 47 T N -8.388 106.157 114.554 -0.015 0.000 2.802 47 T HA 0.028 4.383 4.350 0.009 0.000 0.311 47 T C -0.825 173.867 174.700 -0.013 0.000 1.405 47 T CA -1.606 60.490 62.100 -0.006 0.000 1.016 47 T CB 1.722 70.584 68.868 -0.009 0.000 1.352 47 T HN -0.745 7.479 8.240 -0.036 -0.006 0.498 48 C N 3.862 123.165 119.300 0.004 0.000 2.040 48 C HA -0.115 4.562 4.460 0.032 -0.197 0.431 48 C C -0.187 174.789 174.990 -0.024 0.000 1.468 48 C CA -0.275 58.747 59.018 0.006 0.000 1.473 48 C CB 0.644 28.389 27.740 0.009 0.000 2.716 48 C HN -0.027 8.209 8.230 0.010 0.000 0.621 49 P HA 0.009 4.387 4.420 -0.070 0.000 0.245 49 P C -0.886 176.382 177.300 -0.053 0.000 1.212 49 P CA -0.142 62.909 63.100 -0.082 0.000 0.774 49 P CB 0.384 31.981 31.700 -0.172 0.000 0.999 50 S N -1.432 114.249 115.700 -0.031 0.000 2.691 50 S HA -0.448 4.093 4.470 -0.022 -0.084 0.320 50 S C 0.237 174.811 174.600 -0.043 0.000 1.241 50 S CA 2.287 60.471 58.200 -0.027 0.000 1.028 50 S CB 0.539 63.727 63.200 -0.019 0.000 0.726 50 S HN -0.378 7.837 8.310 -0.018 0.085 0.488 51 K N 6.725 127.089 120.400 -0.060 0.000 3.860 51 K HA 0.131 4.405 4.320 -0.076 0.000 0.165 51 K C -0.101 176.446 176.600 -0.088 0.000 1.146 51 K CA 0.338 56.569 56.287 -0.093 0.000 1.673 51 K CB 0.535 32.937 32.500 -0.163 0.000 2.306 51 K HN 0.292 8.507 8.250 -0.057 0.000 0.504 52 K N -2.550 117.775 120.400 -0.125 0.000 3.130 52 K HA 0.059 4.345 4.320 -0.055 0.000 0.201 52 K C -1.447 175.102 176.600 -0.084 0.000 1.858 52 K CA 0.471 56.708 56.287 -0.084 0.000 1.442 52 K CB -0.888 31.572 32.500 -0.066 0.000 2.171 52 K HN 0.155 8.286 8.250 -0.199 0.000 0.617 53 P HA 0.022 4.448 4.420 0.010 0.000 0.214 53 P C -0.081 177.203 177.300 -0.027 0.000 1.110 53 P CA 0.922 63.973 63.100 -0.082 0.000 0.659 53 P CB -0.338 31.302 31.700 -0.099 0.000 0.803 54 Y N -4.231 116.113 120.300 0.074 0.000 2.201 54 Y HA -0.069 4.528 4.550 0.078 0.000 0.292 54 Y C 0.352 176.325 175.900 0.122 0.000 1.119 54 Y CA -0.283 57.877 58.100 0.099 0.000 1.127 54 Y CB -1.340 37.197 38.460 0.128 0.000 1.019 54 Y HN -0.510 7.421 8.280 -0.581 0.000 0.514 55 E N 2.227 122.330 120.200 -0.161 0.000 2.775 55 E HA -0.368 4.329 4.350 0.370 -0.126 0.248 55 E C -0.634 175.967 176.600 0.003 0.000 1.130 55 E CA 1.080 57.508 56.400 0.046 0.000 0.992 55 E CB -2.219 27.421 29.700 -0.099 0.000 1.077 55 E HN 0.203 7.875 8.360 -1.147 0.000 0.443 56 E N 1.144 121.359 120.200 0.025 0.000 1.861 56 E HA 0.005 4.343 4.350 -0.020 0.000 0.263 56 E C -0.990 175.575 176.600 -0.058 0.000 1.137 56 E CA -0.595 55.793 56.400 -0.021 0.000 0.944 56 E CB 0.133 29.826 29.700 -0.011 0.000 1.092 56 E HN 0.318 8.716 8.360 0.078 0.009 0.420 57 V N 4.693 124.590 119.914 -0.028 0.000 2.837 57 V HA 0.414 4.672 4.120 -0.012 -0.145 0.310 57 V C -0.105 176.001 176.094 0.020 0.000 1.059 57 V CA -0.813 61.490 62.300 0.006 0.000 1.004 57 V CB 1.826 33.664 31.823 0.025 0.000 1.045 57 V HN -0.541 7.637 8.190 -0.020 0.000 0.465 58 T N 2.436 117.027 114.554 0.062 0.000 2.551 58 T HA 0.451 4.817 4.350 0.026 0.000 0.249 58 T C -1.208 173.543 174.700 0.084 0.000 0.851 58 T CA -1.396 60.731 62.100 0.044 0.000 1.149 58 T CB 1.805 70.680 68.868 0.011 0.000 1.456 58 T HN 0.096 8.402 8.240 0.127 0.011 0.514 59 C N -1.655 117.677 119.300 0.053 0.000 3.318 59 C HA 0.548 5.243 4.460 0.109 -0.170 0.329 59 C C -1.735 173.271 174.990 0.026 0.000 1.449 59 C CA -1.727 57.326 59.018 0.059 0.000 1.397 59 C CB 4.358 32.121 27.740 0.039 0.000 1.810 59 C HN 0.048 8.295 8.230 0.029 0.000 0.449 60 c N 0.329 118.940 118.600 0.018 0.000 3.181 60 c HA 0.243 4.812 4.570 -0.002 0.000 0.414 60 c C -1.466 172.616 174.090 -0.013 0.000 1.016 60 c CA -0.329 55.996 56.329 -0.007 0.000 1.287 60 c CB 2.111 44.603 42.510 -0.031 0.000 1.665 60 c HN 0.316 8.564 8.230 0.030 0.000 0.549 61 S N 5.514 121.209 115.700 -0.010 0.000 2.545 61 S HA 0.065 4.527 4.470 -0.014 0.000 0.232 61 S C 0.058 174.647 174.600 -0.019 0.000 1.070 61 S CA 1.160 59.353 58.200 -0.012 0.000 0.923 61 S CB 1.253 64.451 63.200 -0.003 0.000 0.806 61 S HN 0.056 8.363 8.310 -0.005 0.000 0.506 62 T N 2.527 117.073 114.554 -0.013 0.000 2.785 62 T HA -0.209 4.137 4.350 -0.007 0.000 0.341 62 T C -0.102 174.587 174.700 -0.019 0.000 1.093 62 T CA 1.297 63.391 62.100 -0.010 0.000 1.103 62 T CB 0.453 69.320 68.868 -0.001 0.000 1.011 62 T HN -0.571 7.664 8.240 -0.009 0.000 0.549 63 D N 2.719 123.113 120.400 -0.010 0.000 2.346 63 D HA -0.190 4.434 4.640 -0.027 0.000 0.267 63 D C -0.123 176.180 176.300 0.005 0.000 1.320 63 D CA 1.370 55.364 54.000 -0.010 0.000 0.951 63 D CB -0.825 39.977 40.800 0.003 0.000 1.079 63 D HN 0.163 8.532 8.370 -0.003 0.000 0.509 64 K N -0.528 119.846 120.400 -0.043 0.000 3.239 64 K HA -0.389 3.702 4.320 -0.382 0.000 0.270 64 K C 0.094 176.772 176.600 0.130 0.000 1.049 64 K CA 1.016 57.307 56.287 0.006 0.000 0.769 64 K CB -2.992 29.652 32.500 0.241 0.000 1.305 64 K HN 0.263 8.450 8.250 -0.106 0.000 0.469 65 c N -3.764 114.840 118.600 0.007 0.000 2.435 65 c HA 0.160 4.770 4.570 0.066 0.000 0.326 65 c C -0.738 173.379 174.090 0.045 0.000 1.328 65 c CA -1.379 54.972 56.329 0.036 0.000 1.741 65 c CB -0.958 41.555 42.510 0.005 0.000 1.998 65 c HN -0.069 8.118 8.230 -0.072 0.000 0.585 66 N N 0.024 118.788 118.700 0.106 0.000 2.214 66 N HA 0.369 5.132 4.740 0.038 0.000 0.214 66 N C -2.277 173.446 175.510 0.355 0.000 1.132 66 N CA -1.231 51.910 53.050 0.151 0.000 0.856 66 N CB 1.005 39.486 38.487 -0.009 0.000 1.020 66 N HN -0.653 7.718 8.380 0.146 0.097 0.509 67 P HA 0.110 4.546 4.420 0.027 0.000 0.241 67 P C -0.729 176.577 177.300 0.011 0.000 1.760 67 P CA -0.813 62.325 63.100 0.063 0.000 1.081 67 P CB -2.565 29.119 31.700 -0.026 0.000 1.975 68 H N 1.568 120.619 119.070 -0.031 0.000 3.135 68 H HA -0.239 4.292 4.556 -0.040 0.000 0.345 68 H C -1.635 173.667 175.328 -0.043 0.000 1.112 68 H CA -1.289 54.732 56.048 -0.045 0.000 1.349 68 H CB -1.099 28.624 29.762 -0.065 0.000 1.262 68 H HN 0.315 8.870 8.280 0.530 0.042 0.603 69 P HA -0.008 4.350 4.420 -0.103 0.000 0.277 69 P C -1.538 175.697 177.300 -0.109 0.000 1.354 69 P CA 0.347 63.402 63.100 -0.076 0.000 0.891 69 P CB -0.453 31.232 31.700 -0.024 0.000 1.058 70 K N 1.309 121.594 120.400 -0.191 0.000 2.765 70 K HA 0.078 4.345 4.320 -0.090 0.000 0.168 70 K C 0.349 176.857 176.600 -0.152 0.000 1.849 70 K CA 0.423 56.612 56.287 -0.163 0.000 1.350 70 K CB -0.565 31.815 32.500 -0.200 0.000 2.021 70 K HN -0.016 8.103 8.250 -0.218 0.000 0.603 71 Q N 3.175 122.855 119.800 -0.201 0.000 2.493 71 Q HA -0.235 4.023 4.340 -0.136 0.000 0.252 71 Q C -0.234 175.708 176.000 -0.096 0.000 1.343 71 Q CA 1.513 57.228 55.803 -0.146 0.000 0.894 71 Q CB -0.806 27.838 28.738 -0.157 0.000 1.600 71 Q HN -0.002 8.100 8.270 -0.280 0.000 0.533 72 R N 3.536 123.991 120.500 -0.076 0.000 2.633 72 R HA 0.317 4.627 4.340 -0.051 0.000 0.256 72 R C -2.747 173.527 176.300 -0.043 0.000 1.131 72 R CA -2.322 53.745 56.100 -0.054 0.000 0.994 72 R CB 2.118 32.389 30.300 -0.049 0.000 1.261 72 R HN 0.032 8.248 8.270 -0.077 0.009 0.446 73 P HA 0.236 4.639 4.420 -0.029 0.000 0.275 73 P C -0.604 176.682 177.300 -0.023 0.000 1.276 73 P CA -0.106 62.977 63.100 -0.028 0.000 0.782 73 P CB -0.342 31.343 31.700 -0.025 0.000 0.851 74 G N 0.000 108.788 108.800 -0.021 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.950 3.960 -0.016 0.000 0.000 74 G CA 0.000 45.090 45.100 -0.016 0.000 0.000 74 G HN 0.000 8.277 8.290 -0.022 0.000 0.000