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 2ejm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVSS QETQGGPLAP MTGTIEKVFV KAGDKVKAGD SLMVMIAMKM DATA SEQUENCE EHTIKSPKDG TVKKVFYREG AQANRHTPLV EFEEEESDKR ESESGPSSG 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 3.943 3.960 -0.028 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 2 S N 2.089 117.780 115.700 -0.014 0.000 2.550 2 S HA 0.075 4.537 4.470 -0.012 0.000 0.270 2 S C -1.150 173.444 174.600 -0.010 0.000 1.145 2 S CA -0.385 57.807 58.200 -0.012 0.000 0.852 2 S CB 1.670 64.863 63.200 -0.012 0.000 1.119 2 S HN -0.160 8.142 8.310 -0.013 0.000 0.465 3 S N 2.125 117.820 115.700 -0.008 0.000 3.179 3 S HA -0.158 4.308 4.470 -0.006 0.000 0.739 3 S C -0.244 174.352 174.600 -0.006 0.000 0.754 3 S CA 0.632 58.828 58.200 -0.007 0.000 1.436 3 S CB 0.247 63.443 63.200 -0.007 0.000 1.035 3 S HN 0.375 8.680 8.310 -0.008 0.000 0.743 4 G N 2.455 111.251 108.800 -0.005 0.000 2.795 4 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.664 4 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.664 4 G C -1.521 173.375 174.900 -0.006 0.000 1.381 4 G CA -0.590 44.507 45.100 -0.005 0.000 0.853 4 G HN -0.111 8.176 8.290 -0.005 0.000 0.545 5 S N -0.496 115.201 115.700 -0.005 0.000 2.338 5 S HA -0.001 4.464 4.470 -0.007 0.000 0.144 5 S C -1.175 173.424 174.600 -0.002 0.000 0.669 5 S CA -0.213 57.983 58.200 -0.005 0.000 1.465 5 S CB 1.318 64.513 63.200 -0.007 0.000 0.950 5 S HN 0.135 8.443 8.310 -0.003 0.000 0.294 6 S N 1.134 116.834 115.700 -0.001 0.000 3.522 6 S HA -0.178 4.292 4.470 0.000 0.000 0.829 6 S C 0.040 174.642 174.600 0.002 0.000 1.219 6 S CA 0.672 58.872 58.200 0.001 0.000 1.016 6 S CB 0.396 63.597 63.200 0.001 0.000 0.587 6 S HN -0.320 7.989 8.310 -0.001 0.000 0.357 7 G N 1.902 110.704 108.800 0.003 0.000 2.342 7 G HA2 -0.285 3.677 3.960 0.004 0.000 0.267 7 G HA3 -0.285 3.679 3.960 0.006 0.000 0.267 7 G C -2.011 172.892 174.900 0.005 0.000 0.922 7 G CA 0.621 45.723 45.100 0.004 0.000 1.342 7 G HN 0.244 8.535 8.290 0.002 0.000 0.430 8 V N -0.528 119.388 119.914 0.003 0.000 3.225 8 V HA 0.077 4.199 4.120 0.004 0.000 0.293 8 V C -0.633 175.462 176.094 0.002 0.000 1.405 8 V CA -1.668 60.634 62.300 0.003 0.000 1.038 8 V CB 2.337 34.161 31.823 0.002 0.000 1.123 8 V HN -0.682 7.510 8.190 0.003 0.000 0.447 9 S N 3.530 119.231 115.700 0.002 0.000 2.468 9 S HA 0.250 4.721 4.470 0.002 0.000 0.226 9 S C -0.128 174.473 174.600 0.001 0.000 1.051 9 S CA 0.803 59.004 58.200 0.002 0.000 0.943 9 S CB 0.899 64.100 63.200 0.001 0.000 0.810 9 S HN 0.161 8.472 8.310 0.002 0.000 0.509 10 S N -0.097 115.604 115.700 0.001 0.000 4.640 10 S HA 0.023 4.494 4.470 0.002 0.000 0.157 10 S C -1.099 173.502 174.600 0.001 0.000 0.963 10 S CA 0.617 58.818 58.200 0.001 0.000 1.235 10 S CB 0.814 64.015 63.200 0.002 0.000 1.848 10 S HN -0.431 7.880 8.310 0.001 0.000 0.751 11 Q N 0.135 119.935 119.800 0.000 0.000 2.526 11 Q HA 0.167 4.507 4.340 -0.001 0.000 0.238 11 Q C -0.477 175.521 176.000 -0.003 0.000 0.866 11 Q CA 0.104 55.907 55.803 -0.000 0.000 0.801 11 Q CB 1.315 30.054 28.738 0.002 0.000 1.380 11 Q HN -0.113 8.157 8.270 -0.000 0.000 0.446 12 E N 2.993 123.191 120.200 -0.003 0.000 2.065 12 E HA -0.289 4.060 4.350 -0.002 0.000 0.201 12 E C 0.017 176.610 176.600 -0.011 0.000 1.016 12 E CA 2.403 58.800 56.400 -0.004 0.000 0.818 12 E CB 0.399 30.098 29.700 -0.002 0.000 0.749 12 E HN 0.461 8.820 8.360 -0.003 0.000 0.453 13 T N -4.114 110.433 114.554 -0.011 0.000 2.865 13 T HA 0.150 4.489 4.350 -0.020 0.000 0.294 13 T C -2.313 172.389 174.700 0.003 0.000 1.119 13 T CA -0.442 61.651 62.100 -0.012 0.000 1.007 13 T CB 1.599 70.456 68.868 -0.019 0.000 1.225 13 T HN -0.659 7.575 8.240 -0.009 0.000 0.515 14 Q N 4.383 124.192 119.800 0.015 0.000 2.507 14 Q HA 0.057 4.421 4.340 0.039 0.000 0.248 14 Q C -1.178 174.866 176.000 0.074 0.000 0.941 14 Q CA 0.837 56.662 55.803 0.038 0.000 1.003 14 Q CB 1.321 30.076 28.738 0.028 0.000 1.517 14 Q HN 0.188 8.463 8.270 0.009 0.000 0.443 15 G N 3.812 112.686 108.800 0.124 0.000 2.392 15 G HA2 -0.268 3.876 3.960 0.307 0.000 0.256 15 G HA3 -0.268 3.818 3.960 0.210 0.000 0.256 15 G C -0.957 174.099 174.900 0.260 0.000 0.920 15 G CA -0.016 45.228 45.100 0.241 0.000 1.316 15 G HN 0.434 8.786 8.290 0.104 0.000 0.416 16 G N 0.599 109.603 108.800 0.340 0.000 2.326 16 G HA2 -0.160 3.682 3.960 -0.219 0.000 0.478 16 G HA3 -0.160 3.893 3.960 -0.019 -0.104 0.478 16 G C -3.390 171.558 174.900 0.080 0.000 1.551 16 G CA -0.607 44.534 45.100 0.067 0.000 0.946 16 G HN -0.550 8.008 8.290 0.447 0.000 0.671 17 P HA 0.121 4.576 4.420 0.058 0.000 0.275 17 P C -1.649 175.633 177.300 -0.029 0.000 1.266 17 P CA -0.728 62.387 63.100 0.025 0.000 0.793 17 P CB 1.077 32.791 31.700 0.023 0.000 1.074 18 L N -2.294 118.907 121.223 -0.038 0.000 2.409 18 L HA 0.650 5.200 4.340 -0.063 -0.247 0.272 18 L C -0.193 176.646 176.870 -0.050 0.000 0.980 18 L CA -1.594 53.213 54.840 -0.055 0.000 0.826 18 L CB 3.445 45.463 42.059 -0.069 0.000 1.268 18 L HN 0.028 8.241 8.230 -0.028 0.000 0.407 19 A N 3.416 126.195 122.820 -0.068 0.000 2.586 19 A HA -0.041 4.230 4.320 -0.081 0.000 0.231 19 A C -0.897 176.691 177.584 0.007 0.000 1.055 19 A CA -0.282 51.714 52.037 -0.067 0.000 0.756 19 A CB -0.554 18.372 19.000 -0.124 0.000 0.988 19 A HN 0.335 8.426 8.150 -0.098 0.000 0.509 20 P HA -0.019 4.425 4.420 0.040 0.000 0.215 20 P C -0.954 176.354 177.300 0.013 0.000 1.160 20 P CA 1.545 64.645 63.100 -0.001 0.000 0.869 20 P CB 0.865 32.524 31.700 -0.067 0.000 0.782 21 M N -7.815 111.744 119.600 -0.068 0.000 2.843 21 M HA 0.312 4.751 4.480 -0.068 0.000 0.273 21 M C -2.386 173.869 176.300 -0.075 0.000 1.286 21 M CA -1.445 53.806 55.300 -0.083 0.000 0.807 21 M CB 2.340 34.870 32.600 -0.118 0.000 1.684 21 M HN -0.708 7.518 8.290 -0.106 0.000 0.458 22 T N 2.679 117.196 114.554 -0.062 0.000 2.754 22 T HA -0.066 4.430 4.350 -0.022 -0.158 0.282 22 T C 0.191 174.886 174.700 -0.010 0.000 0.923 22 T CA 0.344 62.425 62.100 -0.030 0.000 1.164 22 T CB -0.785 68.067 68.868 -0.026 0.000 0.873 22 T HN 0.060 8.258 8.240 -0.071 0.000 0.537 23 G N 4.579 113.386 108.800 0.011 0.000 2.870 23 G HA2 0.534 4.579 3.960 0.060 0.000 0.299 23 G HA3 0.534 4.543 3.960 0.079 -0.002 0.299 23 G C -2.705 172.231 174.900 0.059 0.000 1.324 23 G CA -0.212 44.919 45.100 0.052 0.000 0.808 23 G HN -0.556 7.736 8.290 0.004 0.000 0.535 24 T N 1.694 116.290 114.554 0.070 0.000 2.848 24 T HA 0.764 5.355 4.350 0.082 -0.192 0.285 24 T C -0.352 174.377 174.700 0.049 0.000 0.995 24 T CA -0.803 61.335 62.100 0.064 0.000 0.970 24 T CB 2.644 71.542 68.868 0.050 0.000 0.976 24 T HN 0.305 8.541 8.240 0.087 0.055 0.441 25 I N 6.841 127.446 120.570 0.058 0.000 2.581 25 I HA -0.103 4.236 4.170 0.000 -0.169 0.285 25 I C 0.099 176.211 176.117 -0.008 0.000 1.129 25 I CA -0.584 60.731 61.300 0.024 0.000 1.397 25 I CB -2.292 35.747 38.000 0.066 0.000 1.399 25 I HN 0.942 9.098 8.210 0.102 0.115 0.537 26 E N 10.972 131.148 120.200 -0.040 0.000 2.075 26 E HA -0.056 4.274 4.350 -0.034 0.000 0.190 26 E C -0.669 175.865 176.600 -0.109 0.000 0.969 26 E CA 1.248 57.615 56.400 -0.055 0.000 0.815 26 E CB 1.118 30.790 29.700 -0.047 0.000 0.776 26 E HN 0.921 9.120 8.360 -0.043 0.135 0.457 27 K N -2.880 117.399 120.400 -0.202 0.000 2.444 27 K HA 0.351 4.488 4.320 -0.305 0.000 0.252 27 K C -2.313 173.964 176.600 -0.538 0.000 0.993 27 K CA -1.905 54.131 56.287 -0.418 0.000 0.847 27 K CB 4.805 36.957 32.500 -0.581 0.000 1.340 27 K HN -0.517 7.623 8.250 -0.183 0.000 0.446 28 V N 0.497 120.021 119.914 -0.649 0.000 2.498 28 V HA 0.148 4.039 4.120 -0.383 0.000 0.283 28 V C -1.504 174.355 176.094 -0.392 0.000 1.015 28 V CA -0.063 61.980 62.300 -0.429 0.000 0.867 28 V CB 1.366 33.084 31.823 -0.174 0.000 1.025 28 V HN 0.400 8.205 8.190 -0.643 0.000 0.441 29 F N 7.450 127.407 119.950 0.013 0.000 2.899 29 F HA 0.246 4.779 4.527 0.009 0.000 0.308 29 F C -0.976 174.830 175.800 0.011 0.000 1.221 29 F CA -2.176 55.831 58.000 0.011 0.000 1.265 29 F CB -1.348 37.659 39.000 0.013 0.000 1.253 29 F HN 0.759 8.807 8.300 -0.246 0.105 0.534 30 V N -7.082 112.896 119.914 0.107 0.000 3.112 30 V HA 0.483 4.797 4.120 0.087 -0.141 0.310 30 V C -2.260 173.852 176.094 0.029 0.000 1.364 30 V CA -2.548 59.792 62.300 0.067 0.000 1.058 30 V CB 3.667 35.514 31.823 0.040 0.000 1.079 30 V HN -1.079 7.075 8.190 0.047 0.065 0.463 31 K N -3.837 116.570 120.400 0.010 0.000 2.931 31 K HA 0.171 4.474 4.320 -0.029 0.000 0.292 31 K C -2.706 173.882 176.600 -0.020 0.000 1.077 31 K CA -0.823 55.458 56.287 -0.011 0.000 0.829 31 K CB 1.249 33.750 32.500 0.001 0.000 1.488 31 K HN -0.450 7.807 8.250 0.012 0.000 0.358 32 A N -0.565 122.232 122.820 -0.039 0.000 2.445 32 A HA -0.130 4.295 4.320 -0.042 -0.131 0.242 32 A C 1.081 178.659 177.584 -0.010 0.000 1.075 32 A CA 0.691 52.704 52.037 -0.040 0.000 0.777 32 A CB -0.037 18.924 19.000 -0.065 0.000 1.013 32 A HN 0.097 8.217 8.150 -0.049 0.000 0.493 33 G N 3.181 111.983 108.800 0.004 0.000 2.258 33 G HA2 -0.444 3.532 3.960 0.027 0.000 0.274 33 G HA3 -0.444 3.522 3.960 0.011 0.000 0.274 33 G C -0.780 174.135 174.900 0.026 0.000 1.021 33 G CA 0.831 45.941 45.100 0.018 0.000 0.798 33 G HN 0.670 8.887 8.290 0.005 0.076 0.507 34 D N -0.561 119.859 120.400 0.033 0.000 2.437 34 D HA 0.098 4.759 4.640 0.035 0.000 0.259 34 D C -1.522 174.816 176.300 0.062 0.000 1.118 34 D CA -1.157 52.868 54.000 0.042 0.000 1.017 34 D CB 2.723 43.548 40.800 0.042 0.000 1.120 34 D HN -0.818 7.547 8.370 0.031 0.024 0.541 35 K N -0.789 119.648 120.400 0.062 0.000 2.426 35 K HA 0.303 4.675 4.320 0.086 0.000 0.254 35 K C -0.577 176.070 176.600 0.078 0.000 0.936 35 K CA -1.785 54.544 56.287 0.070 0.000 0.801 35 K CB 1.226 33.755 32.500 0.048 0.000 1.139 35 K HN -0.003 8.279 8.250 0.053 0.000 0.424 36 V N -1.146 118.831 119.914 0.104 0.000 3.155 36 V HA 0.481 4.650 4.120 0.083 0.000 0.313 36 V C -1.647 174.497 176.094 0.083 0.000 1.162 36 V CA -2.317 60.048 62.300 0.107 0.000 1.048 36 V CB 3.358 35.277 31.823 0.160 0.000 1.092 36 V HN -0.039 8.224 8.190 0.123 0.000 0.447 37 K N -0.689 119.754 120.400 0.072 0.000 2.443 37 K HA 0.178 4.516 4.320 0.030 0.000 0.252 37 K C -1.237 175.391 176.600 0.046 0.000 0.933 37 K CA -1.799 54.513 56.287 0.043 0.000 0.792 37 K CB 2.815 35.331 32.500 0.026 0.000 1.185 37 K HN 0.074 8.539 8.250 0.078 -0.168 0.425 38 A N 3.700 126.533 122.820 0.022 0.000 2.583 38 A HA -0.395 4.017 4.320 0.038 -0.069 0.249 38 A C 1.087 178.690 177.584 0.031 0.000 1.035 38 A CA 1.552 53.601 52.037 0.021 0.000 0.777 38 A CB -0.814 18.180 19.000 -0.011 0.000 0.942 38 A HN 0.413 8.563 8.150 0.001 0.000 0.516 39 G N 2.805 111.633 108.800 0.048 0.000 2.203 39 G HA2 -0.454 3.534 3.960 0.047 0.000 0.231 39 G HA3 -0.454 3.523 3.960 0.030 0.000 0.231 39 G C -1.776 173.151 174.900 0.046 0.000 1.058 39 G CA -0.094 45.032 45.100 0.042 0.000 0.781 39 G HN 0.137 8.363 8.290 0.066 0.103 0.496 40 D N -1.988 118.451 120.400 0.065 0.000 2.252 40 D HA 0.198 4.863 4.640 0.042 0.000 0.245 40 D C -0.417 175.934 176.300 0.085 0.000 1.009 40 D CA -1.275 52.763 54.000 0.063 0.000 0.870 40 D CB 3.145 43.988 40.800 0.072 0.000 1.251 40 D HN -0.824 7.596 8.370 0.083 0.000 0.460 41 S N 2.524 118.272 115.700 0.080 0.000 2.503 41 S HA -0.089 4.461 4.470 0.132 0.000 0.317 41 S C 0.259 174.997 174.600 0.230 0.000 1.162 41 S CA 0.673 58.959 58.200 0.142 0.000 1.124 41 S CB -0.356 62.910 63.200 0.110 0.000 1.207 41 S HN 0.286 8.622 8.310 0.043 0.000 0.538 42 L N 5.528 126.857 121.223 0.177 0.000 1.982 42 L HA -0.162 4.275 4.340 0.160 0.000 0.206 42 L C 0.071 177.026 176.870 0.141 0.000 1.078 42 L CA 2.491 57.419 54.840 0.147 0.000 0.749 42 L CB 0.843 42.945 42.059 0.073 0.000 0.894 42 L HN -0.050 8.262 8.230 0.136 0.000 0.436 43 M N -8.573 111.067 119.600 0.068 0.000 2.779 43 M HA 0.163 4.537 4.480 -0.227 -0.031 0.277 43 M C -2.135 174.150 176.300 -0.025 0.000 1.284 43 M CA -0.399 54.860 55.300 -0.069 0.000 0.801 43 M CB 4.957 37.504 32.600 -0.087 0.000 1.712 43 M HN -0.847 7.485 8.290 0.070 0.000 0.453 44 V N -1.559 118.291 119.914 -0.107 0.000 2.540 44 V HA 0.420 4.709 4.120 0.030 -0.150 0.302 44 V C -1.434 174.644 176.094 -0.027 0.000 1.035 44 V CA -1.362 60.920 62.300 -0.031 0.000 0.873 44 V CB 2.607 34.415 31.823 -0.025 0.000 0.992 44 V HN 0.753 8.708 8.190 -0.207 0.111 0.428 45 M N 6.233 125.851 119.600 0.030 0.000 2.762 45 M HA 0.640 5.295 4.480 0.034 -0.155 0.306 45 M C -1.609 174.737 176.300 0.077 0.000 1.223 45 M CA -1.151 54.198 55.300 0.082 0.000 0.896 45 M CB 4.690 37.379 32.600 0.149 0.000 1.684 45 M HN 0.285 8.613 8.290 0.063 0.000 0.491 46 I N -0.379 120.263 120.570 0.121 0.000 2.503 46 I HA 0.660 4.971 4.170 -0.117 -0.211 0.282 46 I C -1.159 175.080 176.117 0.203 0.000 1.059 46 I CA -1.546 59.793 61.300 0.064 0.000 1.081 46 I CB 0.852 38.850 38.000 -0.004 0.000 1.210 46 I HN 0.186 8.469 8.210 0.119 -0.002 0.450 47 A N 8.707 131.812 122.820 0.475 0.000 2.083 47 A HA 0.384 4.789 4.320 0.142 0.000 0.210 47 A C 0.681 178.381 177.584 0.193 0.000 2.137 47 A CA 0.871 53.072 52.037 0.273 0.000 1.008 47 A CB 1.591 20.645 19.000 0.089 0.000 1.306 47 A HN 0.817 9.560 8.150 0.989 0.000 0.632 48 M N -0.596 119.151 119.600 0.244 0.000 3.607 48 M HA 0.003 4.534 4.480 0.086 0.000 0.206 48 M C -0.701 175.657 176.300 0.097 0.000 1.314 48 M CA -0.522 54.859 55.300 0.135 0.000 1.526 48 M CB -2.002 30.672 32.600 0.123 0.000 1.101 48 M HN -0.227 8.298 8.290 0.393 0.000 0.539 49 K N -2.835 117.603 120.400 0.063 0.000 2.971 49 K HA -0.354 3.968 4.320 0.002 0.000 0.265 49 K C -0.938 175.643 176.600 -0.030 0.000 1.052 49 K CA 1.034 57.328 56.287 0.012 0.000 0.780 49 K CB -1.593 30.915 32.500 0.014 0.000 1.214 49 K HN -0.103 8.118 8.250 0.075 0.075 0.478 50 M N -1.775 117.777 119.600 -0.079 0.000 2.535 50 M HA 0.176 4.580 4.480 -0.126 0.000 0.314 50 M C -2.129 173.792 176.300 -0.631 0.000 1.153 50 M CA -0.626 54.552 55.300 -0.204 0.000 0.924 50 M CB 3.126 35.712 32.600 -0.024 0.000 1.710 50 M HN -0.967 7.272 8.290 -0.019 0.040 0.451 51 E N 4.411 124.369 120.200 -0.404 0.000 2.180 51 E HA 0.252 4.504 4.350 -0.430 -0.160 0.283 51 E C -0.637 175.748 176.600 -0.358 0.000 1.061 51 E CA -0.384 55.792 56.400 -0.373 0.000 0.861 51 E CB -0.429 29.191 29.700 -0.133 0.000 1.056 51 E HN 0.179 8.409 8.360 -0.217 0.000 0.407 52 H N 7.577 126.658 119.070 0.019 0.000 2.661 52 H HA 0.279 4.847 4.556 0.020 0.000 0.290 52 H C -0.251 175.092 175.328 0.025 0.000 1.082 52 H CA -2.012 54.047 56.048 0.017 0.000 1.234 52 H CB 0.049 29.815 29.762 0.007 0.000 1.387 52 H HN 0.375 8.394 8.280 -0.435 0.000 0.476 53 T N 7.943 122.565 114.554 0.114 0.000 2.775 53 T HA -0.052 4.488 4.350 0.110 -0.125 0.281 53 T C -0.601 174.156 174.700 0.096 0.000 0.908 53 T CA 1.735 63.897 62.100 0.104 0.000 1.123 53 T CB -0.285 68.639 68.868 0.092 0.000 0.879 53 T HN 0.524 8.824 8.240 0.100 0.000 0.547 54 I N 9.542 130.163 120.570 0.085 0.000 2.460 54 I HA -0.224 3.978 4.170 0.055 0.000 0.297 54 I C -1.238 174.920 176.117 0.070 0.000 1.139 54 I CA -0.032 61.304 61.300 0.059 0.000 1.340 54 I CB -1.219 36.796 38.000 0.024 0.000 1.444 54 I HN 0.268 8.527 8.210 0.081 0.000 0.557 55 K N 7.112 127.552 120.400 0.068 0.000 2.237 55 K HA 0.177 4.758 4.320 0.084 -0.211 0.270 55 K C -0.249 176.402 176.600 0.084 0.000 1.015 55 K CA -0.856 55.475 56.287 0.074 0.000 0.949 55 K CB 0.635 33.171 32.500 0.060 0.000 0.976 55 K HN -0.440 7.847 8.250 0.060 0.000 0.472 56 S N 2.290 118.055 115.700 0.110 0.000 2.549 56 S HA 0.058 4.637 4.470 0.183 0.000 0.279 56 S C 0.280 174.962 174.600 0.138 0.000 1.321 56 S CA -1.766 56.536 58.200 0.170 0.000 1.054 56 S CB 1.030 64.366 63.200 0.228 0.000 0.899 56 S HN -0.111 8.338 8.310 0.105 -0.077 0.497 57 P HA 0.056 4.514 4.420 0.063 0.000 0.221 57 P C -0.764 176.553 177.300 0.027 0.000 1.155 57 P CA 0.754 63.910 63.100 0.093 0.000 0.812 57 P CB 0.365 32.133 31.700 0.112 0.000 0.801 58 K N -3.865 116.530 120.400 -0.009 0.000 2.428 58 K HA 0.280 4.552 4.320 -0.080 0.000 0.279 58 K C -2.779 173.701 176.600 -0.199 0.000 1.041 58 K CA -1.535 54.664 56.287 -0.147 0.000 0.887 58 K CB 3.571 35.924 32.500 -0.246 0.000 1.535 58 K HN -0.589 7.718 8.250 0.096 0.000 0.417 59 D N -2.378 117.888 120.400 -0.223 0.000 2.229 59 D HA 0.043 4.657 4.640 -0.044 0.000 0.249 59 D C -0.171 175.960 176.300 -0.280 0.000 1.027 59 D CA -0.793 53.117 54.000 -0.151 0.000 0.923 59 D CB 0.527 41.283 40.800 -0.072 0.000 1.174 59 D HN 0.111 8.360 8.370 -0.202 0.000 0.443 60 G N -0.653 108.097 108.800 -0.083 0.000 2.321 60 G HA2 -0.060 3.883 3.960 -0.029 0.000 0.298 60 G HA3 -0.060 3.821 3.960 -0.132 0.000 0.298 60 G C -2.107 172.915 174.900 0.203 0.000 1.385 60 G CA 0.325 45.421 45.100 -0.007 0.000 0.856 60 G HN -0.288 8.029 8.290 0.045 0.000 0.584 61 T N 2.918 117.585 114.554 0.189 0.000 2.747 61 T HA 0.296 4.930 4.350 0.141 -0.200 0.301 61 T C 0.222 175.038 174.700 0.193 0.000 0.952 61 T CA -0.100 62.096 62.100 0.160 0.000 0.983 61 T CB 0.188 69.113 68.868 0.095 0.000 0.930 61 T HN 0.112 8.441 8.240 0.149 0.000 0.494 62 V N 9.218 129.226 119.914 0.157 0.000 2.621 62 V HA -0.525 3.600 4.120 0.008 0.000 0.300 62 V C 0.170 176.285 176.094 0.035 0.000 1.031 62 V CA 1.973 64.305 62.300 0.054 0.000 1.210 62 V CB -0.789 31.037 31.823 0.005 0.000 0.864 62 V HN 0.740 9.021 8.190 0.150 0.000 0.477 63 K N 9.284 129.701 120.400 0.029 0.000 2.021 63 K HA -0.203 4.137 4.320 0.034 0.000 0.205 63 K C -0.187 176.384 176.600 -0.048 0.000 1.047 63 K CA 2.361 58.662 56.287 0.023 0.000 0.943 63 K CB 0.925 33.467 32.500 0.069 0.000 0.725 63 K HN 1.069 9.210 8.250 0.020 0.120 0.439 64 K N -5.376 114.960 120.400 -0.107 0.000 2.622 64 K HA 0.144 4.347 4.320 -0.195 0.000 0.273 64 K C -2.947 173.429 176.600 -0.374 0.000 0.957 64 K CA -0.539 55.588 56.287 -0.266 0.000 0.861 64 K CB 3.450 35.727 32.500 -0.370 0.000 1.405 64 K HN -0.707 7.504 8.250 -0.065 0.000 0.406 65 V N 2.426 122.135 119.914 -0.341 0.000 2.472 65 V HA 0.174 4.377 4.120 -0.031 -0.102 0.290 65 V C -1.043 174.863 176.094 -0.314 0.000 1.037 65 V CA -0.142 62.045 62.300 -0.189 0.000 0.908 65 V CB 0.571 32.359 31.823 -0.058 0.000 0.985 65 V HN 0.333 8.355 8.190 -0.281 0.000 0.454 66 F N 4.666 124.672 119.950 0.093 0.000 2.750 66 F HA 0.152 4.658 4.527 -0.035 0.000 0.297 66 F C -1.523 174.254 175.800 -0.038 0.000 1.138 66 F CA -0.611 57.417 58.000 0.046 0.000 1.346 66 F CB 0.604 39.662 39.000 0.098 0.000 0.965 66 F HN 0.125 8.770 8.300 0.574 0.000 0.514 67 Y N -2.828 117.515 120.300 0.072 0.000 2.558 67 Y HA 0.116 4.687 4.550 0.035 0.000 0.333 67 Y C -2.156 173.734 175.900 -0.017 0.000 1.125 67 Y CA -0.930 57.189 58.100 0.032 0.000 1.039 67 Y CB 3.348 41.832 38.460 0.040 0.000 1.331 67 Y HN -0.520 7.814 8.280 0.215 0.075 0.456 68 R N -0.658 119.907 120.500 0.109 0.000 2.906 68 R HA 0.344 4.697 4.340 0.021 0.000 0.258 68 R C -1.731 174.584 176.300 0.025 0.000 1.156 68 R CA -2.474 53.646 56.100 0.032 0.000 0.996 68 R CB 3.609 33.903 30.300 -0.010 0.000 1.259 68 R HN 0.069 8.400 8.270 0.100 0.000 0.462 69 E N -0.424 119.765 120.200 -0.018 0.000 2.480 69 E HA -0.486 3.959 4.350 -0.036 -0.117 0.258 69 E C 0.756 177.354 176.600 -0.003 0.000 0.984 69 E CA 1.647 58.031 56.400 -0.026 0.000 0.930 69 E CB -0.509 29.165 29.700 -0.043 0.000 0.936 69 E HN 0.072 8.412 8.360 -0.032 0.000 0.466 70 G N 3.939 112.743 108.800 0.006 0.000 2.182 70 G HA2 -0.483 3.486 3.960 0.016 0.000 0.248 70 G HA3 -0.483 3.480 3.960 0.005 0.000 0.248 70 G C -1.401 173.518 174.900 0.033 0.000 1.042 70 G CA 0.066 45.175 45.100 0.015 0.000 0.775 70 G HN 0.923 9.108 8.290 0.002 0.106 0.501 71 A N -1.262 121.601 122.820 0.071 0.000 2.306 71 A HA 0.226 4.576 4.320 0.050 0.000 0.330 71 A C -1.711 175.975 177.584 0.170 0.000 1.146 71 A CA -1.372 50.735 52.037 0.117 0.000 0.827 71 A CB 2.089 21.212 19.000 0.206 0.000 1.178 71 A HN -0.651 7.546 8.150 0.078 0.000 0.490 72 Q N 2.018 121.919 119.800 0.170 0.000 2.348 72 Q HA 0.407 4.968 4.340 0.145 -0.133 0.265 72 Q C -1.753 174.452 176.000 0.342 0.000 0.998 72 Q CA -1.007 54.902 55.803 0.176 0.000 0.831 72 Q CB 1.228 30.019 28.738 0.090 0.000 1.251 72 Q HN 0.315 8.645 8.270 0.100 0.000 0.456 73 A N 6.246 129.230 122.820 0.275 0.000 2.299 73 A HA 0.396 5.022 4.320 0.509 0.000 0.332 73 A C -1.500 176.133 177.584 0.081 0.000 1.131 73 A CA -1.781 50.382 52.037 0.209 0.000 0.844 73 A CB 3.183 22.040 19.000 -0.239 0.000 1.251 73 A HN 0.316 8.556 8.150 0.150 0.000 0.486 74 N N -1.861 116.872 118.700 0.055 0.000 2.457 74 N HA 0.153 4.896 4.740 0.006 0.000 0.290 74 N C -1.264 174.232 175.510 -0.022 0.000 1.232 74 N CA -0.810 52.248 53.050 0.013 0.000 0.852 74 N CB 3.730 42.230 38.487 0.023 0.000 1.313 74 N HN -0.253 8.171 8.380 0.073 0.000 0.522 75 R N 1.072 121.531 120.500 -0.067 0.000 2.446 75 R HA -0.206 4.104 4.340 -0.050 0.000 0.314 75 R C -0.353 175.908 176.300 -0.065 0.000 1.003 75 R CA 1.375 57.398 56.100 -0.128 0.000 1.018 75 R CB -0.540 29.578 30.300 -0.303 0.000 0.945 75 R HN 0.206 8.429 8.270 -0.079 0.000 0.419 76 H N 0.026 119.066 119.070 -0.049 0.000 3.012 76 H HA -0.402 4.212 4.556 -0.049 -0.087 0.346 76 H C -1.423 173.878 175.328 -0.045 0.000 1.292 76 H CA 0.081 56.102 56.048 -0.044 0.000 1.211 76 H CB -2.213 27.529 29.762 -0.032 0.000 1.537 76 H HN 0.210 8.644 8.280 0.257 0.000 0.446 77 T N -3.681 110.900 114.554 0.045 0.000 2.906 77 T HA 0.503 4.863 4.350 0.017 0.000 0.295 77 T C -2.391 172.274 174.700 -0.058 0.000 1.061 77 T CA -3.860 58.241 62.100 0.001 0.000 1.000 77 T CB 1.449 70.330 68.868 0.022 0.000 1.103 77 T HN -0.489 7.839 8.240 0.016 -0.078 0.486 78 P HA 0.272 4.801 4.420 -0.098 -0.168 0.282 78 P C -1.123 176.157 177.300 -0.033 0.000 1.274 78 P CA -0.593 62.445 63.100 -0.104 0.000 0.770 78 P CB 0.600 32.151 31.700 -0.247 0.000 0.867 79 L N 2.467 123.652 121.223 -0.062 0.000 2.349 79 L HA 0.222 4.513 4.340 -0.082 0.000 0.200 79 L C -0.579 176.415 176.870 0.207 0.000 1.064 79 L CA 1.185 56.002 54.840 -0.038 0.000 0.821 79 L CB 1.551 43.490 42.059 -0.200 0.000 1.027 79 L HN -0.203 7.978 8.230 -0.081 0.000 0.476 80 V N -9.573 110.390 119.914 0.082 0.000 3.007 80 V HA 0.469 4.872 4.120 0.270 -0.121 0.311 80 V C -2.422 173.659 176.094 -0.021 0.000 1.120 80 V CA -2.867 59.472 62.300 0.066 0.000 0.980 80 V CB 4.123 35.867 31.823 -0.131 0.000 1.033 80 V HN -0.892 7.280 8.190 -0.031 0.000 0.429 81 E N 1.235 121.481 120.200 0.077 0.000 2.187 81 E HA 0.538 5.026 4.350 -0.020 -0.150 0.268 81 E C -1.446 175.115 176.600 -0.064 0.000 0.896 81 E CA -2.485 53.954 56.400 0.064 0.000 0.766 81 E CB 3.572 33.484 29.700 0.353 0.000 1.142 81 E HN -0.038 8.391 8.360 0.114 0.000 0.408 82 F N 3.631 123.639 119.950 0.097 0.000 2.382 82 F HA 0.035 4.598 4.527 0.061 0.000 0.331 82 F C 0.592 176.426 175.800 0.057 0.000 1.121 82 F CA -0.037 58.001 58.000 0.064 0.000 1.183 82 F CB 0.994 40.022 39.000 0.046 0.000 1.207 82 F HN 0.456 8.739 8.300 0.153 0.108 0.555 83 E N 1.641 122.002 120.200 0.267 0.000 2.390 83 E HA -0.140 4.287 4.350 0.128 0.000 0.261 83 E C -0.076 176.597 176.600 0.122 0.000 1.076 83 E CA -0.006 56.484 56.400 0.151 0.000 0.905 83 E CB 0.793 30.560 29.700 0.111 0.000 0.984 83 E HN -0.223 8.326 8.360 0.314 0.000 0.427 84 E N 1.366 121.617 120.200 0.085 0.000 2.652 84 E HA -0.289 4.102 4.350 0.068 0.000 0.255 84 E C -0.198 176.428 176.600 0.043 0.000 0.952 84 E CA 1.059 57.495 56.400 0.061 0.000 0.947 84 E CB 0.206 29.934 29.700 0.046 0.000 0.912 84 E HN 0.102 8.509 8.360 0.077 0.000 0.489 85 E N 2.304 122.522 120.200 0.030 0.000 2.360 85 E HA -0.050 4.301 4.350 0.001 0.000 0.269 85 E C -0.569 176.034 176.600 0.005 0.000 1.022 85 E CA 1.001 57.404 56.400 0.006 0.000 0.887 85 E CB 0.711 30.404 29.700 -0.011 0.000 0.990 85 E HN 0.086 8.467 8.360 0.035 0.000 0.426 86 E N 2.761 122.961 120.200 -0.000 0.000 2.317 86 E HA 0.190 4.541 4.350 0.003 0.000 0.270 86 E C -1.071 175.526 176.600 -0.005 0.000 0.885 86 E CA -0.484 55.916 56.400 0.001 0.000 0.760 86 E CB 1.214 30.918 29.700 0.006 0.000 1.227 86 E HN -0.037 8.320 8.360 -0.005 0.000 0.434 87 S N 1.164 116.862 115.700 -0.004 0.000 3.310 87 S HA -0.278 4.189 4.470 -0.005 0.000 0.431 87 S C -2.151 172.443 174.600 -0.011 0.000 0.807 87 S CA 0.985 59.182 58.200 -0.006 0.000 1.358 87 S CB -0.012 63.185 63.200 -0.005 0.000 1.027 87 S HN 0.188 8.497 8.310 -0.001 0.000 0.666 88 D N 1.727 122.121 120.400 -0.011 0.000 2.227 88 D HA -0.029 4.602 4.640 -0.015 0.000 0.176 88 D C -1.523 174.770 176.300 -0.012 0.000 1.228 88 D CA 0.187 54.178 54.000 -0.015 0.000 1.043 88 D CB 0.540 41.327 40.800 -0.022 0.000 1.758 88 D HN -0.239 8.126 8.370 -0.008 0.000 0.544 89 K N 2.731 123.125 120.400 -0.010 0.000 2.293 89 K HA 0.343 4.658 4.320 -0.008 0.000 0.267 89 K C -0.047 176.547 176.600 -0.010 0.000 1.010 89 K CA -0.857 55.425 56.287 -0.008 0.000 0.875 89 K CB 1.028 33.525 32.500 -0.006 0.000 1.106 89 K HN 0.078 8.322 8.250 -0.010 0.000 0.450 90 R N 3.835 124.329 120.500 -0.010 0.000 2.827 90 R HA -0.037 4.296 4.340 -0.012 0.000 0.269 90 R C -0.159 176.136 176.300 -0.008 0.000 1.048 90 R CA 0.324 56.417 56.100 -0.010 0.000 1.173 90 R CB 0.665 30.959 30.300 -0.010 0.000 1.070 90 R HN 0.406 8.671 8.270 -0.009 0.000 0.498 91 E N 0.011 120.206 120.200 -0.008 0.000 2.222 91 E HA 0.293 4.640 4.350 -0.006 0.000 0.267 91 E C -1.475 175.121 176.600 -0.006 0.000 0.963 91 E CA -0.643 55.753 56.400 -0.007 0.000 0.837 91 E CB 1.936 31.632 29.700 -0.007 0.000 1.183 91 E HN 0.221 8.576 8.360 -0.009 0.000 0.403 92 S N 0.529 116.226 115.700 -0.005 0.000 2.588 92 S HA 0.333 4.801 4.470 -0.005 0.000 0.269 92 S C -1.929 172.669 174.600 -0.004 0.000 1.157 92 S CA -0.363 57.834 58.200 -0.004 0.000 0.824 92 S CB 1.897 65.094 63.200 -0.004 0.000 1.126 92 S HN 0.138 8.445 8.310 -0.005 0.000 0.464 93 E N 0.658 120.856 120.200 -0.003 0.000 2.343 93 E HA 0.491 4.839 4.350 -0.003 0.000 0.278 93 E C -1.958 174.641 176.600 -0.003 0.000 0.910 93 E CA -0.496 55.902 56.400 -0.003 0.000 0.757 93 E CB 1.709 31.407 29.700 -0.003 0.000 1.218 93 E HN 0.432 8.790 8.360 -0.004 0.000 0.435 94 S N 2.195 117.893 115.700 -0.002 0.000 2.632 94 S HA 0.894 5.363 4.470 -0.002 0.000 0.289 94 S C -1.261 173.338 174.600 -0.002 0.000 1.115 94 S CA -0.929 57.270 58.200 -0.002 0.000 0.889 94 S CB 2.640 65.839 63.200 -0.002 0.000 1.116 94 S HN 0.389 8.698 8.310 -0.002 0.000 0.486 95 G N 0.061 108.860 108.800 -0.002 0.000 2.684 95 G HA2 0.611 4.570 3.960 -0.001 0.000 0.290 95 G HA3 0.611 4.570 3.960 -0.002 0.000 0.290 95 G C -2.958 171.941 174.900 -0.001 0.000 1.425 95 G CA -1.285 43.814 45.100 -0.001 0.000 0.822 95 G HN 0.504 8.793 8.290 -0.002 0.000 0.482 96 P HA 0.509 4.928 4.420 -0.001 0.000 0.274 96 P C -1.383 175.916 177.300 -0.001 0.000 1.231 96 P CA -0.394 62.706 63.100 -0.001 0.000 0.790 96 P CB 1.705 33.405 31.700 -0.001 0.000 0.951 97 S N 0.049 115.748 115.700 -0.001 0.000 2.566 97 S HA 0.365 4.834 4.470 -0.001 0.000 0.298 97 S C 0.053 174.652 174.600 -0.001 0.000 1.083 97 S CA -0.603 57.596 58.200 -0.001 0.000 0.978 97 S CB 2.639 65.838 63.200 -0.001 0.000 1.073 97 S HN 0.039 8.349 8.310 -0.001 0.000 0.491 98 S N 1.556 117.256 115.700 -0.001 0.000 2.336 98 S HA 0.042 4.512 4.470 -0.001 0.000 0.216 98 S C 0.791 175.391 174.600 -0.001 0.000 1.032 98 S CA 0.824 59.023 58.200 -0.001 0.000 0.973 98 S CB -0.507 62.693 63.200 -0.001 0.000 0.888 98 S HN 0.716 9.025 8.310 -0.001 0.000 0.455 99 G N 0.000 108.800 108.800 -0.001 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 99 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 99 G HN 0.000 8.290 8.290 -0.001 0.000 0.925