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 1whq_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSSGSSGIKN FLYAWCGKRK MTPAYEIRAV GNKNRQKFMC EVRVEGFNYA DATA SEQUENCE GMGNSTNKKD AQSNAARDFV NYLVRINEVK SEEVPAVGIV PPPSGPSSG 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 -3 G C 0.000 174.910 174.900 0.017 0.000 0.946 -3 G CA 0.000 45.112 45.100 0.020 0.000 0.502 -2 S N 0.423 116.133 115.700 0.016 0.000 2.668 -2 S HA 0.374 4.853 4.470 0.015 0.000 0.244 -2 S C -0.359 174.250 174.600 0.016 0.000 1.140 -2 S CA -0.367 57.842 58.200 0.014 0.000 1.134 -2 S CB 0.108 63.314 63.200 0.011 0.000 0.954 -2 S HN 0.448 8.767 8.310 0.016 0.000 0.490 -1 S N 0.086 115.798 115.700 0.020 0.000 2.651 -1 S HA 0.293 4.774 4.470 0.018 0.000 0.279 -1 S C 0.123 174.740 174.600 0.028 0.000 1.148 -1 S CA -0.691 57.521 58.200 0.021 0.000 0.837 -1 S CB 1.337 64.549 63.200 0.019 0.000 1.138 -1 S HN -0.404 7.920 8.310 0.022 0.000 0.478 0 G N -1.247 107.571 108.800 0.030 0.000 2.613 0 G HA2 0.194 4.177 3.960 0.039 0.000 0.303 0 G HA3 0.194 4.175 3.960 0.035 0.000 0.303 0 G C -0.680 174.249 174.900 0.048 0.000 1.312 0 G CA -0.934 44.189 45.100 0.038 0.000 1.036 0 G HN -0.106 8.200 8.290 0.026 0.000 0.513 1 S N -0.318 115.419 115.700 0.060 0.000 2.528 1 S HA 0.102 4.619 4.470 0.078 0.000 0.303 1 S C -0.636 174.012 174.600 0.081 0.000 1.123 1 S CA -0.063 58.185 58.200 0.081 0.000 1.138 1 S CB -0.099 63.163 63.200 0.104 0.000 0.984 1 S HN -0.032 8.313 8.310 0.058 0.000 0.474 2 S N 7.423 123.164 115.700 0.068 0.000 2.252 2 S HA 0.219 4.726 4.470 0.062 0.000 0.187 2 S C -1.254 173.380 174.600 0.057 0.000 1.587 2 S CA -0.031 58.204 58.200 0.057 0.000 1.215 2 S CB 0.481 63.705 63.200 0.039 0.000 1.085 2 S HN 0.485 8.832 8.310 0.061 0.000 0.466 3 G N 1.908 110.753 108.800 0.076 0.000 2.325 3 G HA2 -0.055 3.934 3.960 0.049 0.000 0.297 3 G HA3 -0.055 3.944 3.960 0.066 0.000 0.297 3 G C -1.850 173.114 174.900 0.106 0.000 1.448 3 G CA 0.240 45.382 45.100 0.071 0.000 0.838 3 G HN -0.570 7.776 8.290 0.095 0.000 0.579 4 I N -0.602 120.019 120.570 0.084 0.000 2.716 4 I HA 0.020 4.231 4.170 0.068 0.000 0.259 4 I C 0.336 176.575 176.117 0.203 0.000 1.172 4 I CA 1.154 62.512 61.300 0.096 0.000 1.478 4 I CB 0.673 38.695 38.000 0.037 0.000 1.104 4 I HN 0.129 8.375 8.210 0.061 0.000 0.439 5 K N 1.397 121.893 120.400 0.159 0.000 2.001 5 K HA -0.299 4.150 4.320 0.216 0.000 0.208 5 K C 1.199 177.933 176.600 0.224 0.000 1.048 5 K CA 2.871 59.259 56.287 0.167 0.000 0.932 5 K CB -0.988 31.541 32.500 0.047 0.000 0.715 5 K HN 0.065 8.380 8.250 0.108 0.000 0.437 6 N N -2.310 116.499 118.700 0.183 0.000 2.348 6 N HA -0.256 4.599 4.740 0.190 0.000 0.185 6 N C 1.897 177.574 175.510 0.279 0.000 1.019 6 N CA 2.270 55.441 53.050 0.202 0.000 0.880 6 N CB -0.805 37.766 38.487 0.141 0.000 0.965 6 N HN 0.178 8.641 8.380 0.138 0.000 0.437 7 F N 1.295 121.341 119.950 0.159 0.000 2.060 7 F HA -0.305 4.320 4.527 0.163 0.000 0.295 7 F C 1.382 177.325 175.800 0.238 0.000 1.120 7 F CA 3.264 61.365 58.000 0.169 0.000 1.205 7 F CB 0.077 39.147 39.000 0.117 0.000 0.986 7 F HN -0.895 7.503 8.300 0.407 0.146 0.470 8 L N 0.155 121.697 121.223 0.531 0.000 1.989 8 L HA -0.461 4.112 4.340 0.389 0.000 0.211 8 L C 0.903 177.980 176.870 0.345 0.000 1.071 8 L CA 3.035 58.140 54.840 0.441 0.000 0.749 8 L CB -0.860 41.492 42.059 0.488 0.000 0.890 8 L HN -0.637 7.984 8.230 0.652 0.000 0.431 9 Y N -0.608 119.816 120.300 0.206 0.000 2.207 9 Y HA -0.372 4.276 4.550 0.163 0.000 0.287 9 Y C 2.109 178.067 175.900 0.097 0.000 1.156 9 Y CA 3.387 61.574 58.100 0.145 0.000 1.182 9 Y CB -0.432 38.090 38.460 0.103 0.000 0.979 9 Y HN -0.131 8.420 8.280 0.451 0.000 0.521 10 A N 0.624 123.533 122.820 0.147 0.000 1.898 10 A HA -0.306 4.013 4.320 -0.001 0.000 0.216 10 A C 0.836 178.392 177.584 -0.046 0.000 1.181 10 A CA 2.984 55.034 52.037 0.022 0.000 0.620 10 A CB -0.971 18.051 19.000 0.036 0.000 0.819 10 A HN -0.269 7.918 8.150 0.226 0.098 0.442 11 W N -0.830 120.326 121.300 -0.239 0.000 2.418 11 W HA -0.268 4.265 4.660 -0.211 0.000 0.292 11 W C 1.440 177.898 176.519 -0.102 0.000 1.213 11 W CA 3.899 61.111 57.345 -0.222 0.000 1.283 11 W CB 0.655 29.913 29.460 -0.336 0.000 1.119 11 W HN -0.005 8.125 8.180 0.048 0.078 0.542 12 C N -1.830 117.546 119.300 0.127 0.000 2.486 12 C HA -0.109 4.297 4.460 -0.091 0.000 0.279 12 C C 2.581 177.436 174.990 -0.225 0.000 1.302 12 C CA 1.830 60.842 59.018 -0.010 0.000 1.720 12 C CB -0.618 27.209 27.740 0.144 0.000 2.030 12 C HN 0.621 8.885 8.230 0.229 0.104 0.490 13 G N 1.076 109.692 108.800 -0.307 0.000 2.469 13 G HA2 -0.438 3.308 3.960 -0.357 0.000 0.219 13 G HA3 -0.438 3.289 3.960 -0.388 0.000 0.219 13 G C 1.137 175.890 174.900 -0.245 0.000 1.150 13 G CA 2.172 47.068 45.100 -0.340 0.000 0.763 13 G HN 0.576 8.569 8.290 -0.305 0.113 0.561 14 K N 0.515 120.760 120.400 -0.257 0.000 2.097 14 K HA -0.239 3.972 4.320 -0.181 0.000 0.205 14 K C 1.294 177.729 176.600 -0.275 0.000 1.050 14 K CA 2.310 58.451 56.287 -0.242 0.000 0.938 14 K CB -0.376 31.971 32.500 -0.255 0.000 0.718 14 K HN -0.789 7.295 8.250 -0.269 0.004 0.442 15 R N -2.125 118.147 120.500 -0.380 0.000 2.363 15 R HA 0.004 4.163 4.340 -0.303 0.000 0.236 15 R C -0.538 175.633 176.300 -0.214 0.000 0.966 15 R CA -0.379 55.508 56.100 -0.356 0.000 1.100 15 R CB -0.448 29.505 30.300 -0.579 0.000 1.125 15 R HN -0.806 7.085 8.270 -0.450 0.109 0.514 16 K N -3.196 117.096 120.400 -0.179 0.000 3.156 16 K HA -0.399 3.847 4.320 -0.122 0.000 0.266 16 K C -0.631 175.912 176.600 -0.095 0.000 0.966 16 K CA 1.131 57.344 56.287 -0.123 0.000 0.719 16 K CB -2.690 29.752 32.500 -0.096 0.000 1.333 16 K HN -0.308 7.612 8.250 -0.200 0.211 0.468 17 M N -2.038 117.503 119.600 -0.098 0.000 2.658 17 M HA 0.158 4.626 4.480 -0.020 0.000 0.295 17 M C -2.367 173.920 176.300 -0.023 0.000 1.248 17 M CA -0.361 54.921 55.300 -0.030 0.000 0.843 17 M CB 4.852 37.474 32.600 0.037 0.000 1.749 17 M HN -0.110 7.993 8.290 -0.142 0.102 0.464 18 T N 2.206 116.777 114.554 0.029 0.000 3.031 18 T HA 0.579 4.965 4.350 0.060 0.000 0.305 18 T C -1.974 172.784 174.700 0.096 0.000 0.985 18 T CA -2.566 59.574 62.100 0.066 0.000 1.008 18 T CB 1.352 70.264 68.868 0.073 0.000 1.005 18 T HN 0.092 8.355 8.240 0.038 0.000 0.444 19 P HA 0.123 4.655 4.420 -0.047 -0.140 0.271 19 P C -1.515 175.860 177.300 0.127 0.000 1.216 19 P CA -0.756 62.387 63.100 0.072 0.000 0.776 19 P CB 0.565 32.346 31.700 0.135 0.000 0.881 20 A N 3.233 126.039 122.820 -0.023 0.000 2.273 20 A HA 0.444 4.861 4.320 0.162 0.000 0.315 20 A C -1.699 175.854 177.584 -0.053 0.000 1.256 20 A CA -0.756 51.305 52.037 0.040 0.000 0.851 20 A CB 2.103 21.104 19.000 0.002 0.000 1.172 20 A HN -0.070 7.995 8.150 -0.141 0.000 0.508 21 Y N 2.507 122.797 120.300 -0.018 0.000 2.342 21 Y HA 0.232 4.904 4.550 -0.030 -0.140 0.334 21 Y C 0.088 175.973 175.900 -0.025 0.000 1.067 21 Y CA -0.891 57.196 58.100 -0.023 0.000 1.128 21 Y CB 1.530 39.981 38.460 -0.015 0.000 1.200 21 Y HN 0.432 8.970 8.280 0.430 0.000 0.464 22 E N 4.027 124.277 120.200 0.084 0.000 2.260 22 E HA 0.336 4.713 4.350 0.044 0.000 0.266 22 E C -1.687 174.935 176.600 0.036 0.000 0.887 22 E CA -1.290 55.134 56.400 0.041 0.000 0.777 22 E CB 3.431 33.136 29.700 0.007 0.000 1.205 22 E HN 0.005 8.392 8.360 0.045 0.000 0.414 23 I N 5.006 125.587 120.570 0.017 0.000 2.440 23 I HA 0.325 4.682 4.170 0.044 -0.161 0.294 23 I C 0.224 176.355 176.117 0.023 0.000 0.995 23 I CA -0.318 60.986 61.300 0.007 0.000 1.306 23 I CB 1.439 39.383 38.000 -0.092 0.000 1.407 23 I HN 0.471 8.683 8.210 0.004 0.000 0.501 24 R N 4.469 125.021 120.500 0.086 0.000 2.867 24 R HA 0.346 4.732 4.340 0.077 0.000 0.268 24 R C -1.984 174.449 176.300 0.221 0.000 1.014 24 R CA -2.059 54.106 56.100 0.108 0.000 0.946 24 R CB 4.446 34.788 30.300 0.070 0.000 1.208 24 R HN 0.350 8.692 8.270 0.120 0.000 0.477 25 A N 2.264 125.193 122.820 0.182 0.000 2.288 25 A HA 0.823 5.477 4.320 0.297 -0.156 0.320 25 A C -0.745 176.886 177.584 0.078 0.000 1.217 25 A CA -1.172 50.981 52.037 0.194 0.000 0.840 25 A CB 0.909 20.022 19.000 0.187 0.000 1.179 25 A HN 0.376 8.599 8.150 0.121 0.000 0.504 26 V N -0.584 119.344 119.914 0.023 0.000 3.202 26 V HA 0.506 4.628 4.120 0.003 0.000 0.306 26 V C -1.364 174.701 176.094 -0.048 0.000 1.283 26 V CA -2.522 59.774 62.300 -0.006 0.000 1.065 26 V CB 3.058 34.884 31.823 0.005 0.000 1.079 26 V HN 0.125 8.311 8.190 -0.008 0.000 0.448 27 G N -0.721 108.057 108.800 -0.037 0.000 2.472 27 G HA2 -0.341 3.596 3.960 -0.038 0.000 0.205 27 G HA3 -0.341 3.577 3.960 -0.071 0.000 0.205 27 G C -1.024 173.852 174.900 -0.041 0.000 1.270 27 G CA -0.266 44.806 45.100 -0.048 0.000 0.974 27 G HN 0.055 8.332 8.290 -0.022 0.000 0.542 28 N N -0.134 118.538 118.700 -0.046 0.000 2.563 28 N HA 0.355 5.079 4.740 -0.027 0.000 0.288 28 N C 0.358 175.844 175.510 -0.041 0.000 1.246 28 N CA -1.914 51.114 53.050 -0.035 0.000 0.946 28 N CB 1.422 39.891 38.487 -0.029 0.000 1.213 28 N HN -0.175 8.172 8.380 -0.055 0.000 0.578 29 K N 0.142 120.525 120.400 -0.029 0.000 2.001 29 K HA -0.249 4.054 4.320 -0.028 0.000 0.208 29 K C 0.910 177.490 176.600 -0.033 0.000 1.048 29 K CA 2.434 58.704 56.287 -0.027 0.000 0.932 29 K CB -0.299 32.191 32.500 -0.016 0.000 0.715 29 K HN 0.464 8.700 8.250 -0.023 0.000 0.437 30 N N -1.697 116.985 118.700 -0.029 0.000 2.069 30 N HA -0.204 4.521 4.740 -0.025 0.000 0.191 30 N C 0.653 176.138 175.510 -0.041 0.000 1.031 30 N CA 1.512 54.544 53.050 -0.029 0.000 0.852 30 N CB 0.012 38.485 38.487 -0.023 0.000 1.018 30 N HN -0.095 8.270 8.380 -0.025 0.000 0.423 31 R N 0.196 120.665 120.500 -0.050 0.000 2.320 31 R HA 0.166 4.464 4.340 -0.070 0.000 0.319 31 R C -1.891 174.349 176.300 -0.099 0.000 0.969 31 R CA -1.130 54.929 56.100 -0.068 0.000 0.857 31 R CB -0.680 29.587 30.300 -0.055 0.000 1.160 31 R HN -0.171 8.072 8.270 -0.044 0.000 0.491 32 Q N 3.971 123.683 119.800 -0.147 0.000 2.205 32 Q HA 0.342 4.574 4.340 -0.181 0.000 0.249 32 Q C -1.130 174.669 176.000 -0.335 0.000 0.948 32 Q CA -0.097 55.565 55.803 -0.235 0.000 0.895 32 Q CB 2.444 31.011 28.738 -0.285 0.000 1.249 32 Q HN 0.370 8.557 8.270 -0.139 0.000 0.458 33 K N -0.671 119.484 120.400 -0.408 0.000 2.512 33 K HA 0.492 4.570 4.320 -0.403 0.000 0.263 33 K C -1.674 174.662 176.600 -0.440 0.000 0.966 33 K CA -1.246 54.814 56.287 -0.378 0.000 0.851 33 K CB 3.974 36.385 32.500 -0.149 0.000 1.395 33 K HN -0.079 7.957 8.250 -0.357 0.000 0.440 34 F N 1.060 121.015 119.950 0.008 0.000 2.513 34 F HA 0.651 5.426 4.527 0.009 -0.242 0.358 34 F C -0.302 175.506 175.800 0.014 0.000 1.118 34 F CA -2.005 56.002 58.000 0.011 0.000 1.037 34 F CB 1.429 40.437 39.000 0.013 0.000 1.276 34 F HN -0.323 7.951 8.300 -0.042 0.000 0.446 35 M N 3.308 123.024 119.600 0.194 0.000 2.146 35 M HA 0.297 4.976 4.480 0.096 -0.141 0.357 35 M C -1.114 175.244 176.300 0.095 0.000 1.261 35 M CA 0.121 55.486 55.300 0.109 0.000 1.106 35 M CB 1.876 34.514 32.600 0.063 0.000 1.612 35 M HN 0.045 8.457 8.290 0.202 0.000 0.470 36 C N 5.487 124.835 119.300 0.079 0.000 2.379 36 C HA 0.773 5.535 4.460 0.061 -0.265 0.323 36 C C -1.657 173.340 174.990 0.012 0.000 1.262 36 C CA -2.696 56.363 59.018 0.068 0.000 1.581 36 C CB 2.516 30.330 27.740 0.123 0.000 2.221 36 C HN 0.886 9.162 8.230 0.078 0.000 0.497 37 E N 8.758 128.937 120.200 -0.035 0.000 2.199 37 E HA 0.817 5.285 4.350 -0.117 -0.188 0.265 37 E C -1.522 174.949 176.600 -0.215 0.000 0.882 37 E CA -1.789 54.544 56.400 -0.112 0.000 0.759 37 E CB 3.371 33.014 29.700 -0.095 0.000 1.148 37 E HN 0.107 8.457 8.360 -0.015 0.000 0.412 38 V N 5.224 124.938 119.914 -0.332 0.000 2.435 38 V HA 0.673 4.713 4.120 -0.568 -0.260 0.290 38 V C -1.948 173.900 176.094 -0.411 0.000 1.030 38 V CA -2.915 59.060 62.300 -0.542 0.000 0.881 38 V CB 2.445 33.751 31.823 -0.862 0.000 0.983 38 V HN 0.578 8.605 8.190 -0.271 0.000 0.445 39 R N 7.068 127.364 120.500 -0.340 0.000 2.740 39 R HA 0.310 4.519 4.340 -0.219 0.000 0.282 39 R C -1.855 174.323 176.300 -0.205 0.000 0.969 39 R CA -1.336 54.629 56.100 -0.225 0.000 0.918 39 R CB 3.631 33.862 30.300 -0.115 0.000 1.175 39 R HN -0.243 7.831 8.270 -0.326 0.000 0.464 40 V N 2.156 122.020 119.914 -0.084 0.000 2.482 40 V HA 0.286 4.414 4.120 0.013 0.000 0.295 40 V C -0.715 175.499 176.094 0.199 0.000 1.026 40 V CA -2.545 59.798 62.300 0.072 0.000 0.856 40 V CB 2.081 34.001 31.823 0.162 0.000 1.001 40 V HN 0.670 8.865 8.190 0.008 0.000 0.424 41 E N 8.399 128.650 120.200 0.085 0.000 2.568 41 E HA -0.440 3.925 4.350 0.025 0.000 0.262 41 E C 0.491 177.047 176.600 -0.074 0.000 0.961 41 E CA 2.192 58.605 56.400 0.022 0.000 0.945 41 E CB 0.471 30.168 29.700 -0.004 0.000 0.924 41 E HN 0.473 8.868 8.360 0.058 0.000 0.467 42 G N 5.271 113.998 108.800 -0.123 0.000 2.308 42 G HA2 -0.378 3.462 3.960 -0.200 0.000 0.221 42 G HA3 -0.378 3.261 3.960 -0.535 0.000 0.221 42 G C -1.233 173.472 174.900 -0.326 0.000 1.032 42 G CA -0.066 44.843 45.100 -0.318 0.000 0.623 42 G HN 0.391 8.652 8.290 -0.048 0.000 0.506 43 F N -0.921 119.166 119.950 0.229 0.000 2.470 43 F HA 0.186 4.882 4.527 0.282 0.000 0.329 43 F C -0.810 175.115 175.800 0.209 0.000 1.072 43 F CA -0.845 57.335 58.000 0.300 0.000 0.989 43 F CB 1.085 40.400 39.000 0.524 0.000 1.193 43 F HN -0.424 7.820 8.300 0.058 0.091 0.481 44 N N 0.880 119.810 118.700 0.384 0.000 2.368 44 N HA -0.117 4.714 4.740 0.153 0.000 0.178 44 N C 0.098 175.677 175.510 0.115 0.000 1.021 44 N CA 0.438 53.606 53.050 0.196 0.000 0.875 44 N CB 1.391 39.974 38.487 0.159 0.000 1.020 44 N HN 0.463 9.132 8.380 0.482 0.000 0.433 45 Y N 1.365 121.566 120.300 -0.165 0.000 2.578 45 Y HA -0.268 4.105 4.550 -0.295 0.000 0.339 45 Y C -1.902 173.933 175.900 -0.108 0.000 1.231 45 Y CA 0.477 58.318 58.100 -0.430 0.000 1.461 45 Y CB 0.802 38.344 38.460 -1.530 0.000 1.323 45 Y HN -0.555 7.774 8.280 0.082 0.000 0.590 46 A N 5.056 127.420 122.820 -0.760 0.000 2.353 46 A HA 0.338 4.647 4.320 -0.141 -0.073 0.299 46 A C -1.071 176.180 177.584 -0.556 0.000 1.089 46 A CA -1.217 50.565 52.037 -0.425 0.000 0.736 46 A CB 1.959 20.785 19.000 -0.291 0.000 1.195 46 A HN 0.156 7.496 8.150 -1.350 0.000 0.447 47 G N 3.711 112.418 108.800 -0.155 0.000 2.272 47 G HA2 -0.065 4.127 3.960 0.010 0.000 0.247 47 G HA3 -0.065 4.067 3.960 0.082 -0.123 0.247 47 G C -1.547 173.277 174.900 -0.126 0.000 1.272 47 G CA -0.005 45.068 45.100 -0.045 0.000 0.921 47 G HN 0.254 8.544 8.290 0.000 0.000 0.495 48 M N 4.195 123.747 119.600 -0.081 0.000 2.268 48 M HA 0.660 5.213 4.480 -0.071 -0.115 0.344 48 M C -1.060 175.246 176.300 0.011 0.000 1.106 48 M CA -0.994 54.275 55.300 -0.052 0.000 1.010 48 M CB 2.364 34.929 32.600 -0.058 0.000 1.649 48 M HN 0.113 8.761 8.290 -0.038 -0.381 0.443 49 G N 2.580 111.395 108.800 0.024 0.000 2.643 49 G HA2 0.419 4.411 3.960 0.053 0.000 0.305 49 G HA3 0.419 4.646 3.960 0.075 -0.222 0.305 49 G C -2.563 172.371 174.900 0.057 0.000 1.387 49 G CA -0.592 44.540 45.100 0.054 0.000 0.982 49 G HN 0.692 8.988 8.290 0.011 0.000 0.501 50 N N 2.626 121.358 118.700 0.053 0.000 2.296 50 N HA 0.302 5.081 4.740 0.064 0.000 0.294 50 N C -1.359 174.183 175.510 0.053 0.000 1.033 50 N CA -1.764 51.316 53.050 0.051 0.000 0.839 50 N CB 2.780 41.285 38.487 0.031 0.000 1.395 50 N HN 0.144 8.553 8.380 0.049 0.000 0.479 51 S N -0.053 115.686 115.700 0.064 0.000 2.579 51 S HA 0.215 4.706 4.470 0.035 0.000 0.290 51 S C -0.284 174.356 174.600 0.067 0.000 1.123 51 S CA -0.262 57.973 58.200 0.059 0.000 0.894 51 S CB 3.021 66.264 63.200 0.071 0.000 1.095 51 S HN -0.186 8.172 8.310 0.080 0.000 0.450 52 T N 2.349 116.913 114.554 0.018 0.000 2.822 52 T HA -0.318 3.952 4.350 -0.134 0.000 0.270 52 T C -0.644 174.105 174.700 0.082 0.000 1.064 52 T CA 2.849 64.929 62.100 -0.033 0.000 1.131 52 T CB 0.152 68.995 68.868 -0.042 0.000 0.858 52 T HN 0.310 8.556 8.240 0.010 0.000 0.483 53 N N 0.042 118.828 118.700 0.144 0.000 2.466 53 N HA 0.161 5.070 4.740 0.283 0.000 0.294 53 N C 0.325 175.973 175.510 0.229 0.000 1.129 53 N CA -1.002 52.171 53.050 0.205 0.000 0.931 53 N CB 1.032 39.582 38.487 0.106 0.000 1.193 53 N HN -0.312 8.095 8.380 0.096 0.031 0.500 54 K N 2.701 123.207 120.400 0.176 0.000 2.031 54 K HA -0.348 4.018 4.320 0.077 0.000 0.205 54 K C 1.693 178.307 176.600 0.024 0.000 1.049 54 K CA 4.660 60.970 56.287 0.039 0.000 0.939 54 K CB -0.036 32.383 32.500 -0.135 0.000 0.717 54 K HN 0.601 8.952 8.250 0.168 0.000 0.438 55 K N -1.236 119.172 120.400 0.014 0.000 2.044 55 K HA -0.319 3.984 4.320 -0.029 0.000 0.210 55 K C 1.811 178.421 176.600 0.017 0.000 1.049 55 K CA 3.154 59.440 56.287 -0.002 0.000 0.927 55 K CB -0.814 31.686 32.500 -0.002 0.000 0.713 55 K HN 0.233 8.495 8.250 0.020 0.000 0.443 56 D N -0.509 119.915 120.400 0.041 0.000 2.084 56 D HA -0.176 4.486 4.640 0.037 0.000 0.196 56 D C 1.896 178.234 176.300 0.065 0.000 0.985 56 D CA 2.697 56.725 54.000 0.047 0.000 0.826 56 D CB -0.500 40.330 40.800 0.050 0.000 0.978 56 D HN -0.241 8.159 8.370 0.050 0.000 0.456 57 A N 0.187 123.058 122.820 0.085 0.000 1.940 57 A HA -0.469 3.908 4.320 0.096 0.000 0.221 57 A C 2.179 179.834 177.584 0.117 0.000 1.190 57 A CA 3.171 55.270 52.037 0.104 0.000 0.647 57 A CB -0.811 18.270 19.000 0.134 0.000 0.821 57 A HN -0.306 7.901 8.150 0.095 0.000 0.457 58 Q N -1.982 117.879 119.800 0.101 0.000 2.020 58 Q HA -0.319 4.186 4.340 0.275 0.000 0.202 58 Q C 2.920 179.015 176.000 0.159 0.000 0.982 58 Q CA 3.138 59.020 55.803 0.131 0.000 0.838 58 Q CB -0.301 28.411 28.738 -0.043 0.000 0.899 58 Q HN -0.032 8.271 8.270 0.066 0.007 0.423 59 S N 0.398 116.146 115.700 0.080 0.000 2.370 59 S HA -0.450 4.073 4.470 0.090 0.000 0.226 59 S C 1.954 176.622 174.600 0.114 0.000 1.033 59 S CA 3.928 62.180 58.200 0.085 0.000 1.011 59 S CB -0.278 62.950 63.200 0.047 0.000 0.852 59 S HN -0.594 7.745 8.310 0.047 0.000 0.457 60 N N 1.225 119.985 118.700 0.099 0.000 2.043 60 N HA -0.320 4.462 4.740 0.071 0.000 0.193 60 N C 1.879 177.456 175.510 0.112 0.000 1.037 60 N CA 2.887 55.990 53.050 0.088 0.000 0.851 60 N CB -0.392 38.138 38.487 0.072 0.000 1.027 60 N HN -0.042 8.392 8.380 0.090 0.000 0.422 61 A N 0.129 123.030 122.820 0.136 0.000 1.896 61 A HA -0.437 4.024 4.320 0.069 -0.100 0.220 61 A C 1.590 179.259 177.584 0.142 0.000 1.206 61 A CA 3.300 55.406 52.037 0.114 0.000 0.647 61 A CB -0.628 18.439 19.000 0.112 0.000 0.828 61 A HN -0.072 8.165 8.150 0.146 0.000 0.455 62 A N -1.358 121.606 122.820 0.240 0.000 1.841 62 A HA -0.457 4.015 4.320 0.252 0.000 0.216 62 A C 1.805 179.514 177.584 0.209 0.000 1.199 62 A CA 2.974 55.172 52.037 0.268 0.000 0.621 62 A CB -1.026 18.175 19.000 0.337 0.000 0.835 62 A HN -0.591 7.751 8.150 0.319 0.000 0.445 63 R N -1.929 118.651 120.500 0.133 0.000 2.153 63 R HA -0.391 3.948 4.340 -0.002 0.000 0.252 63 R C 2.214 178.553 176.300 0.066 0.000 1.158 63 R CA 2.557 58.689 56.100 0.053 0.000 0.975 63 R CB -1.151 29.165 30.300 0.027 0.000 0.871 63 R HN -0.489 7.863 8.270 0.136 0.000 0.450 64 D N -1.550 118.920 120.400 0.116 0.000 2.078 64 D HA -0.283 4.423 4.640 0.109 0.000 0.193 64 D C 1.918 178.357 176.300 0.232 0.000 0.990 64 D CA 3.670 57.760 54.000 0.150 0.000 0.827 64 D CB -0.139 40.748 40.800 0.146 0.000 0.975 64 D HN -0.359 7.982 8.370 0.121 0.101 0.451 65 F N 0.652 120.671 119.950 0.115 0.000 2.120 65 F HA -0.483 4.236 4.527 0.320 0.000 0.300 65 F C 1.572 177.427 175.800 0.092 0.000 1.095 65 F CA 3.355 61.450 58.000 0.159 0.000 1.249 65 F CB 0.195 39.233 39.000 0.063 0.000 0.995 65 F HN -0.678 7.824 8.300 0.337 0.000 0.480 66 V N -1.014 118.952 119.914 0.087 0.000 2.282 66 V HA -0.747 3.310 4.120 -0.106 0.000 0.249 66 V C 1.703 177.664 176.094 -0.221 0.000 1.057 66 V CA 4.794 67.036 62.300 -0.097 0.000 1.032 66 V CB -0.575 31.156 31.823 -0.153 0.000 0.645 66 V HN 0.293 8.598 8.190 0.209 0.010 0.447 67 N N -0.411 118.204 118.700 -0.140 0.000 2.104 67 N HA -0.367 4.267 4.740 -0.176 0.000 0.190 67 N C 1.950 177.328 175.510 -0.220 0.000 1.024 67 N CA 2.797 55.755 53.050 -0.154 0.000 0.853 67 N CB -0.690 37.749 38.487 -0.081 0.000 1.008 67 N HN -0.618 7.723 8.380 -0.065 0.000 0.424 68 Y N 1.524 121.599 120.300 -0.375 0.000 2.165 68 Y HA -0.386 3.846 4.550 -0.530 0.000 0.286 68 Y C 1.494 177.066 175.900 -0.547 0.000 1.155 68 Y CA 3.274 61.050 58.100 -0.541 0.000 1.164 68 Y CB -0.106 37.962 38.460 -0.652 0.000 0.978 68 Y HN -0.695 7.475 8.280 -0.059 0.074 0.513 69 L N -1.821 118.877 121.223 -0.874 0.000 1.989 69 L HA -0.513 3.107 4.340 -1.201 0.000 0.211 69 L C 2.284 178.792 176.870 -0.604 0.000 1.071 69 L CA 3.457 57.740 54.840 -0.927 0.000 0.749 69 L CB -0.467 41.070 42.059 -0.871 0.000 0.890 69 L HN -0.295 7.433 8.230 -0.706 0.078 0.431 70 V N -0.507 119.154 119.914 -0.423 0.000 2.324 70 V HA -0.384 3.855 4.120 -0.229 -0.257 0.250 70 V C 2.831 178.763 176.094 -0.269 0.000 1.060 70 V CA 2.698 64.833 62.300 -0.276 0.000 1.042 70 V CB -0.943 30.757 31.823 -0.204 0.000 0.650 70 V HN -0.464 7.482 8.190 -0.407 0.000 0.450 71 R N -1.935 118.373 120.500 -0.321 0.000 2.070 71 R HA -0.217 4.007 4.340 -0.193 0.000 0.233 71 R C 2.397 178.525 176.300 -0.286 0.000 1.137 71 R CA 2.256 58.194 56.100 -0.270 0.000 0.945 71 R CB -0.204 29.938 30.300 -0.264 0.000 0.845 71 R HN -0.694 7.276 8.270 -0.365 0.081 0.430 72 I N -7.248 113.049 120.570 -0.456 0.000 3.241 72 I HA -0.121 3.901 4.170 -0.247 0.000 0.280 72 I C -0.590 175.393 176.117 -0.223 0.000 1.320 72 I CA 1.037 62.116 61.300 -0.368 0.000 1.413 72 I CB -0.393 37.261 38.000 -0.577 0.000 1.060 72 I HN -0.308 7.496 8.210 -0.677 0.000 0.500 73 N N -3.451 115.120 118.700 -0.214 0.000 2.815 73 N HA -0.360 4.394 4.740 -0.115 -0.083 0.248 73 N C -0.636 174.827 175.510 -0.078 0.000 1.110 73 N CA 1.343 54.322 53.050 -0.119 0.000 0.699 73 N CB -2.536 35.911 38.487 -0.067 0.000 1.040 73 N HN -0.192 7.794 8.380 -0.267 0.233 0.555 74 E N -2.089 118.022 120.200 -0.149 0.000 2.216 74 E HA 0.050 4.461 4.350 0.101 0.000 0.192 74 E C -1.352 175.260 176.600 0.020 0.000 0.973 74 E CA 0.947 57.328 56.400 -0.031 0.000 0.851 74 E CB 1.240 30.841 29.700 -0.165 0.000 0.804 74 E HN 0.357 8.446 8.360 -0.276 0.105 0.477 75 V N -1.904 117.924 119.914 -0.144 0.000 2.841 75 V HA 0.140 4.312 4.120 0.086 0.000 0.310 75 V C -1.775 174.298 176.094 -0.036 0.000 1.090 75 V CA -1.305 60.946 62.300 -0.082 0.000 0.930 75 V CB 3.152 34.793 31.823 -0.303 0.000 1.014 75 V HN -0.854 7.198 8.190 -0.231 0.000 0.425 76 K N 4.417 124.844 120.400 0.044 0.000 2.172 76 K HA 0.276 4.592 4.320 -0.007 0.000 0.276 76 K C 1.096 177.724 176.600 0.046 0.000 1.013 76 K CA -0.564 55.741 56.287 0.031 0.000 0.913 76 K CB 1.282 33.811 32.500 0.048 0.000 1.055 76 K HN 0.561 8.870 8.250 0.097 0.000 0.461 77 S N 6.316 122.016 115.700 0.001 0.000 2.402 77 S HA -0.406 4.042 4.470 -0.038 0.000 0.233 77 S C 1.115 175.733 174.600 0.029 0.000 1.030 77 S CA 3.050 61.243 58.200 -0.012 0.000 1.003 77 S CB -0.510 62.667 63.200 -0.038 0.000 0.813 77 S HN 0.680 8.978 8.310 -0.019 0.000 0.477 78 E N -0.858 119.368 120.200 0.043 0.000 2.233 78 E HA -0.291 4.082 4.350 0.039 0.000 0.199 78 E C 0.772 177.431 176.600 0.099 0.000 1.004 78 E CA 2.206 58.639 56.400 0.056 0.000 0.819 78 E CB -0.835 28.896 29.700 0.051 0.000 0.738 78 E HN 0.170 8.524 8.360 0.033 0.026 0.478 79 E N -2.877 117.420 120.200 0.162 0.000 2.190 79 E HA -0.041 4.433 4.350 0.207 0.000 0.191 79 E C 0.222 177.070 176.600 0.412 0.000 0.978 79 E CA 0.302 56.870 56.400 0.280 0.000 0.839 79 E CB 0.733 30.624 29.700 0.319 0.000 0.787 79 E HN -0.280 8.015 8.360 0.151 0.156 0.473 80 V N 1.751 121.800 119.914 0.224 0.000 2.655 80 V HA -0.126 3.663 4.120 -0.551 0.000 0.300 80 V C -1.020 175.033 176.094 -0.069 0.000 1.044 80 V CA -2.247 59.954 62.300 -0.166 0.000 1.095 80 V CB -0.718 30.910 31.823 -0.326 0.000 0.952 80 V HN -0.710 7.464 8.190 0.164 0.116 0.485 81 P HA 0.041 4.475 4.420 0.023 0.000 0.272 81 P C -0.938 176.332 177.300 -0.051 0.000 1.223 81 P CA -0.509 62.575 63.100 -0.027 0.000 0.784 81 P CB 0.498 32.192 31.700 -0.011 0.000 0.923 82 A N 1.108 123.916 122.820 -0.020 0.000 2.386 82 A HA -0.029 4.272 4.320 -0.031 0.000 0.246 82 A C 0.125 177.692 177.584 -0.029 0.000 1.089 82 A CA -0.170 51.854 52.037 -0.023 0.000 0.790 82 A CB 0.551 19.546 19.000 -0.008 0.000 1.042 82 A HN -0.006 8.144 8.150 -0.001 0.000 0.497 83 V N -0.464 119.433 119.914 -0.028 0.000 2.334 83 V HA 0.136 4.239 4.120 -0.029 0.000 0.267 83 V C -0.676 175.409 176.094 -0.015 0.000 1.040 83 V CA -0.151 62.133 62.300 -0.026 0.000 0.866 83 V CB 0.277 32.082 31.823 -0.030 0.000 1.019 83 V HN -0.026 8.148 8.190 -0.027 0.000 0.468 84 G N 8.161 116.955 108.800 -0.011 0.000 2.798 84 G HA2 0.044 4.001 3.960 -0.005 0.000 0.200 84 G HA3 0.044 4.003 3.960 -0.003 0.000 0.200 84 G C -0.197 174.701 174.900 -0.004 0.000 1.092 84 G CA 0.110 45.206 45.100 -0.005 0.000 0.800 84 G HN 0.718 9.001 8.290 -0.012 0.000 0.566 85 I N -1.149 119.419 120.570 -0.003 0.000 2.754 85 I HA 0.111 4.281 4.170 0.000 0.000 0.285 85 I C -1.280 174.835 176.117 -0.002 0.000 1.166 85 I CA -0.718 60.581 61.300 -0.001 0.000 1.417 85 I CB 0.633 38.634 38.000 0.001 0.000 1.382 85 I HN -0.488 7.719 8.210 -0.004 0.000 0.588 86 V N 6.508 126.421 119.914 -0.001 0.000 2.380 86 V HA 0.243 4.361 4.120 -0.002 0.000 0.268 86 V C -1.941 174.153 176.094 0.001 0.000 1.008 86 V CA -1.629 60.670 62.300 -0.001 0.000 0.823 86 V CB 0.269 32.091 31.823 -0.002 0.000 1.053 86 V HN 0.088 8.279 8.190 0.001 0.000 0.446 87 P HA 0.273 4.696 4.420 0.005 0.000 0.273 87 P C -2.091 175.211 177.300 0.003 0.000 1.250 87 P CA -1.256 61.847 63.100 0.004 0.000 0.793 87 P CB -0.533 31.171 31.700 0.007 0.000 1.011 88 P HA 0.196 4.617 4.420 0.001 0.000 0.271 88 P C -0.981 176.320 177.300 0.002 0.000 1.218 88 P CA -1.459 61.642 63.100 0.002 0.000 0.780 88 P CB -0.280 31.421 31.700 0.002 0.000 0.901 89 P HA -0.055 4.366 4.420 0.001 0.000 0.226 89 P C -0.350 176.951 177.300 0.001 0.000 1.153 89 P CA 0.219 63.320 63.100 0.000 0.000 0.777 89 P CB 0.283 31.983 31.700 -0.001 0.000 0.794 90 S N 0.509 116.209 115.700 -0.000 0.000 3.159 90 S HA -0.247 4.221 4.470 -0.002 0.000 0.375 90 S C -0.438 174.162 174.600 0.000 0.000 1.068 90 S CA 1.230 59.430 58.200 -0.001 0.000 1.678 90 S CB -0.345 62.853 63.200 -0.003 0.000 1.160 90 S HN -0.347 7.908 8.310 -0.000 0.054 0.605 91 G N 4.138 112.938 108.800 0.000 0.000 2.936 91 G HA2 -0.020 3.941 3.960 0.001 0.000 0.227 91 G HA3 -0.020 3.943 3.960 0.005 0.000 0.227 91 G C -2.947 171.954 174.900 0.003 0.000 3.708 91 G CA -0.511 44.590 45.100 0.002 0.000 0.519 91 G HN -0.815 7.474 8.290 -0.000 0.000 0.369 92 P HA 0.097 4.518 4.420 0.002 0.000 0.268 92 P C -0.815 176.487 177.300 0.004 0.000 1.282 92 P CA -0.177 62.924 63.100 0.002 0.000 0.880 92 P CB -0.507 31.193 31.700 0.000 0.000 0.971 93 S N 2.506 118.209 115.700 0.006 0.000 3.706 93 S HA -0.243 4.232 4.470 0.009 0.000 0.363 93 S C -0.476 174.132 174.600 0.012 0.000 0.999 93 S CA 1.165 59.370 58.200 0.009 0.000 1.143 93 S CB -0.921 62.284 63.200 0.007 0.000 0.902 93 S HN 0.263 8.576 8.310 0.005 0.000 0.476 94 S N 0.362 116.069 115.700 0.013 0.000 2.807 94 S HA 0.167 4.646 4.470 0.016 0.000 0.247 94 S C 0.061 174.674 174.600 0.022 0.000 1.078 94 S CA 0.569 58.779 58.200 0.015 0.000 0.867 94 S CB 1.642 64.849 63.200 0.011 0.000 0.797 94 S HN -0.118 8.198 8.310 0.011 0.000 0.515 95 G N 0.000 108.813 108.800 0.021 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 95 G CA 0.000 45.116 45.100 0.027 0.000 0.502 95 G HN 0.000 8.300 8.290 0.016 0.000 0.925