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 1wfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGYP NGTSAALRET GVIEKLLTSY GFIQCSERQA RLFFHCSQYN DATA SEQUENCE GNLQDLKVGD DVEFEVSSDR RTGKPIAVKL VKISGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.748 114.951 115.700 -0.002 0.000 2.672 2 S HA 0.540 5.008 4.470 -0.003 0.000 0.271 2 S C -1.521 173.077 174.600 -0.003 0.000 1.171 2 S CA -0.640 57.559 58.200 -0.003 0.000 0.817 2 S CB 1.815 65.012 63.200 -0.004 0.000 1.150 2 S HN 0.760 9.070 8.310 -0.001 0.000 0.478 3 S N -0.315 115.383 115.700 -0.004 0.000 2.726 3 S HA 0.928 5.396 4.470 -0.003 0.000 0.308 3 S C -1.126 173.470 174.600 -0.006 0.000 1.115 3 S CA -1.079 57.118 58.200 -0.004 0.000 0.965 3 S CB 2.614 65.811 63.200 -0.005 0.000 1.145 3 S HN 0.495 8.802 8.310 -0.005 0.000 0.532 4 G N 0.789 109.585 108.800 -0.006 0.000 2.337 4 G HA2 -0.114 3.838 3.960 -0.013 0.000 0.310 4 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.310 4 G C -1.293 173.604 174.900 -0.005 0.000 1.534 4 G CA -0.160 44.934 45.100 -0.009 0.000 0.982 4 G HN 0.055 8.343 8.290 -0.004 0.000 0.672 5 S N 2.770 118.465 115.700 -0.008 0.000 2.328 5 S HA 0.250 4.727 4.470 0.012 0.000 0.204 5 S C 0.237 174.841 174.600 0.008 0.000 1.475 5 S CA -0.811 57.392 58.200 0.004 0.000 1.148 5 S CB -0.507 62.696 63.200 0.005 0.000 1.077 5 S HN 0.306 8.605 8.310 -0.019 0.000 0.479 6 S N 2.184 117.896 115.700 0.019 0.000 3.549 6 S HA -0.398 4.090 4.470 0.029 0.000 0.366 6 S C 0.895 175.495 174.600 -0.000 0.000 1.012 6 S CA -0.163 58.057 58.200 0.034 0.000 1.141 6 S CB 0.058 63.313 63.200 0.091 0.000 0.910 6 S HN 0.376 8.696 8.310 0.017 0.000 0.471 7 G N 1.262 110.046 108.800 -0.028 0.000 2.699 7 G HA2 -0.325 3.602 3.960 -0.055 0.000 0.347 7 G HA3 -0.325 3.608 3.960 -0.046 0.000 0.347 7 G C -0.752 174.066 174.900 -0.137 0.000 1.225 7 G CA 0.736 45.800 45.100 -0.060 0.000 0.973 7 G HN -0.040 8.233 8.290 -0.018 0.006 0.551 8 G N 2.262 110.959 108.800 -0.172 0.000 3.317 8 G HA2 0.189 3.799 3.960 -0.583 0.000 0.308 8 G HA3 0.189 3.981 3.960 -0.281 0.000 0.308 8 G C -0.477 174.232 174.900 -0.319 0.000 1.535 8 G CA -0.772 44.114 45.100 -0.356 0.000 0.788 8 G HN 0.021 8.248 8.290 -0.104 0.000 0.478 9 Y N 1.213 121.509 120.300 -0.006 0.000 3.012 9 Y HA -0.199 4.436 4.550 -0.005 -0.088 0.348 9 Y C -1.237 174.659 175.900 -0.007 0.000 1.280 9 Y CA -2.294 55.802 58.100 -0.006 0.000 1.492 9 Y CB -1.387 37.069 38.460 -0.007 0.000 1.315 9 Y HN -0.328 7.629 8.280 -0.538 0.000 0.651 10 P HA 0.011 4.567 4.420 0.227 0.000 0.272 10 P C -1.790 175.574 177.300 0.106 0.000 1.223 10 P CA -0.138 63.063 63.100 0.169 0.000 0.784 10 P CB 0.716 32.471 31.700 0.092 0.000 0.923 11 N N -0.475 118.283 118.700 0.096 0.000 2.459 11 N HA -0.074 4.693 4.740 0.045 0.000 0.288 11 N C -0.019 175.514 175.510 0.038 0.000 1.186 11 N CA -0.236 52.849 53.050 0.059 0.000 0.917 11 N CB 1.359 39.885 38.487 0.063 0.000 1.219 11 N HN 0.036 8.479 8.380 0.106 0.000 0.525 12 G N -0.875 107.940 108.800 0.026 0.000 2.881 12 G HA2 -0.315 3.654 3.960 0.015 0.000 0.681 12 G HA3 -0.315 3.657 3.960 0.019 0.000 0.681 12 G C 0.231 175.142 174.900 0.017 0.000 1.567 12 G CA -0.506 44.605 45.100 0.019 0.000 1.013 12 G HN 0.175 8.479 8.290 0.023 0.000 0.580 13 T N 0.857 115.419 114.554 0.013 0.000 2.597 13 T HA -0.356 4.000 4.350 0.010 0.000 0.267 13 T C 0.928 175.635 174.700 0.012 0.000 1.053 13 T CA 2.515 64.621 62.100 0.011 0.000 1.165 13 T CB 0.236 69.109 68.868 0.008 0.000 0.863 13 T HN -0.092 8.155 8.240 0.011 0.000 0.427 14 S N 1.823 117.530 115.700 0.012 0.000 2.443 14 S HA -0.058 4.419 4.470 0.010 0.000 0.284 14 S C -1.253 173.356 174.600 0.015 0.000 1.206 14 S CA -0.068 58.139 58.200 0.012 0.000 1.074 14 S CB 0.309 63.516 63.200 0.010 0.000 0.963 14 S HN -0.378 7.939 8.310 0.012 0.000 0.501 15 A N 5.679 128.508 122.820 0.015 0.000 2.249 15 A HA 0.005 4.343 4.320 0.029 0.000 0.281 15 A C -0.438 177.154 177.584 0.012 0.000 1.127 15 A CA -0.549 51.500 52.037 0.020 0.000 0.833 15 A CB 0.847 19.860 19.000 0.021 0.000 1.140 15 A HN 0.189 8.346 8.150 0.013 0.000 0.502 16 A N -0.331 122.495 122.820 0.010 0.000 2.271 16 A HA 0.211 4.528 4.320 -0.005 0.000 0.317 16 A C -1.074 176.501 177.584 -0.016 0.000 1.245 16 A CA -0.697 51.336 52.037 -0.007 0.000 0.857 16 A CB 0.513 19.500 19.000 -0.022 0.000 1.175 16 A HN 0.053 8.216 8.150 0.021 0.000 0.512 17 L N 3.172 124.382 121.223 -0.021 0.000 2.272 17 L HA 0.233 4.553 4.340 -0.033 0.000 0.289 17 L C -1.146 175.689 176.870 -0.058 0.000 1.032 17 L CA -0.590 54.230 54.840 -0.034 0.000 0.810 17 L CB 1.434 43.477 42.059 -0.027 0.000 1.205 17 L HN 0.283 8.504 8.230 -0.015 0.000 0.422 18 R N 4.860 125.310 120.500 -0.083 0.000 2.297 18 R HA 0.221 4.580 4.340 -0.128 -0.096 0.308 18 R C -0.520 175.652 176.300 -0.214 0.000 1.029 18 R CA -1.448 54.570 56.100 -0.137 0.000 0.929 18 R CB 0.534 30.760 30.300 -0.124 0.000 1.046 18 R HN 0.321 8.549 8.270 -0.071 0.000 0.461 19 E N 3.757 123.731 120.200 -0.376 0.000 2.212 19 E HA 0.228 4.396 4.350 -0.304 0.000 0.270 19 E C -0.945 175.151 176.600 -0.839 0.000 0.956 19 E CA -1.114 54.985 56.400 -0.502 0.000 0.825 19 E CB 3.358 32.801 29.700 -0.429 0.000 1.167 19 E HN 0.688 8.806 8.360 -0.403 0.000 0.400 20 T N -1.718 112.523 114.554 -0.523 0.000 2.861 20 T HA 0.749 4.943 4.350 -0.538 -0.166 0.287 20 T C -0.821 173.799 174.700 -0.134 0.000 1.003 20 T CA -2.246 59.629 62.100 -0.376 0.000 0.977 20 T CB 3.198 71.957 68.868 -0.181 0.000 0.996 20 T HN -0.118 8.147 8.240 -0.331 -0.224 0.448 21 G N 2.772 111.616 108.800 0.072 0.000 3.433 21 G HA2 0.484 4.543 3.960 0.095 0.000 0.173 21 G HA3 0.484 4.712 3.960 0.295 -0.091 0.173 21 G C -3.051 171.935 174.900 0.144 0.000 1.196 21 G CA 0.257 45.460 45.100 0.172 0.000 1.062 21 G HN -0.080 8.283 8.290 0.122 0.000 0.699 22 V N -0.910 119.097 119.914 0.154 0.000 3.147 22 V HA 0.341 4.650 4.120 0.071 -0.147 0.299 22 V C -2.135 174.006 176.094 0.078 0.000 1.302 22 V CA -2.122 60.231 62.300 0.089 0.000 1.015 22 V CB 4.158 36.019 31.823 0.063 0.000 1.086 22 V HN -0.451 7.854 8.190 0.193 0.000 0.437 23 I N 6.603 127.201 120.570 0.046 0.000 2.357 23 I HA 0.022 4.375 4.170 0.093 -0.126 0.300 23 I C 0.635 176.809 176.117 0.094 0.000 1.159 23 I CA -0.320 61.022 61.300 0.069 0.000 1.339 23 I CB -2.753 35.268 38.000 0.036 0.000 1.458 23 I HN 0.048 8.275 8.210 0.027 0.000 0.577 24 E N 8.770 129.040 120.200 0.117 0.000 2.047 24 E HA -0.209 4.176 4.350 0.058 0.000 0.191 24 E C -0.343 176.307 176.600 0.083 0.000 0.987 24 E CA 2.355 58.806 56.400 0.084 0.000 0.799 24 E CB 0.654 30.397 29.700 0.072 0.000 0.752 24 E HN 0.011 8.455 8.360 0.140 0.000 0.449 25 K N -3.934 116.559 120.400 0.155 0.000 2.477 25 K HA 0.231 4.604 4.320 0.089 0.000 0.255 25 K C -2.359 174.395 176.600 0.258 0.000 0.952 25 K CA -1.482 54.895 56.287 0.150 0.000 0.826 25 K CB 2.418 34.941 32.500 0.038 0.000 1.331 25 K HN -0.411 7.981 8.250 0.236 0.000 0.437 26 L N 1.895 123.232 121.223 0.190 0.000 2.482 26 L HA 0.195 4.660 4.340 0.208 0.000 0.263 26 L C -2.064 174.887 176.870 0.135 0.000 0.957 26 L CA -0.154 54.797 54.840 0.185 0.000 0.836 26 L CB 2.941 45.103 42.059 0.171 0.000 1.324 26 L HN 0.200 8.509 8.230 0.132 0.000 0.406 27 L N 3.949 125.244 121.223 0.121 0.000 2.194 27 L HA 0.475 4.855 4.340 0.068 0.000 0.248 27 L C -0.480 176.405 176.870 0.024 0.000 1.071 27 L CA -1.247 53.642 54.840 0.081 0.000 0.901 27 L CB 2.716 44.851 42.059 0.127 0.000 1.497 27 L HN 0.549 8.739 8.230 0.104 0.102 0.442 28 T N -1.767 112.774 114.554 -0.021 0.000 2.985 28 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 28 T C 0.647 175.292 174.700 -0.091 0.000 1.076 28 T CA 1.917 63.995 62.100 -0.036 0.000 1.135 28 T CB 0.311 69.157 68.868 -0.038 0.000 0.890 28 T HN -0.019 8.207 8.240 -0.024 0.000 0.480 29 S N -1.778 113.782 115.700 -0.233 0.000 2.427 29 S HA -0.001 4.340 4.470 -0.215 0.000 0.224 29 S C -1.420 172.934 174.600 -0.410 0.000 1.047 29 S CA 1.995 59.942 58.200 -0.422 0.000 0.953 29 S CB 0.715 63.413 63.200 -0.837 0.000 0.824 29 S HN -0.270 7.867 8.310 -0.240 0.029 0.502 30 Y N -6.330 113.827 120.300 -0.239 0.000 2.895 30 Y HA 0.106 4.458 4.550 -0.430 -0.060 0.339 30 Y C -2.598 172.972 175.900 -0.549 0.000 1.363 30 Y CA -2.299 55.519 58.100 -0.471 0.000 1.085 30 Y CB 0.468 38.569 38.460 -0.598 0.000 1.500 30 Y HN -0.783 7.366 8.280 -0.219 0.000 0.442 31 G N -3.240 105.030 108.800 -0.883 0.000 2.684 31 G HA2 0.527 4.480 3.960 -0.012 0.000 0.290 31 G HA3 0.527 4.361 3.960 -0.256 -0.028 0.290 31 G C -3.360 171.220 174.900 -0.534 0.000 1.425 31 G CA -0.821 43.964 45.100 -0.526 0.000 0.822 31 G HN 0.291 7.667 8.290 -1.523 0.000 0.482 32 F N -2.240 117.735 119.950 0.043 0.000 2.480 32 F HA 0.477 5.174 4.527 0.138 -0.088 0.329 32 F C -0.562 175.345 175.800 0.177 0.000 1.091 32 F CA -1.523 56.543 58.000 0.110 0.000 0.972 32 F CB 3.765 42.762 39.000 -0.006 0.000 1.150 32 F HN 0.599 9.104 8.300 0.563 0.132 0.467 33 I N 1.917 122.624 120.570 0.229 0.000 2.410 33 I HA 0.330 4.727 4.170 0.117 -0.158 0.286 33 I C -1.322 174.849 176.117 0.089 0.000 1.009 33 I CA -1.037 60.302 61.300 0.065 0.000 1.111 33 I CB 3.005 40.847 38.000 -0.263 0.000 1.262 33 I HN 0.585 8.777 8.210 0.167 0.119 0.443 34 Q N 8.814 128.686 119.800 0.121 0.000 2.348 34 Q HA 0.072 4.595 4.340 0.114 -0.114 0.251 34 Q C -0.484 175.606 176.000 0.151 0.000 1.113 34 Q CA -0.987 54.886 55.803 0.117 0.000 0.902 34 Q CB -0.516 28.272 28.738 0.084 0.000 1.333 34 Q HN 0.840 9.179 8.270 0.116 0.000 0.457 35 C N 9.421 128.832 119.300 0.184 0.000 2.648 35 C HA -0.255 4.386 4.460 0.302 0.000 0.406 35 C C -0.567 174.494 174.990 0.118 0.000 1.406 35 C CA 2.167 61.313 59.018 0.214 0.000 1.610 35 C CB -0.276 27.594 27.740 0.216 0.000 2.451 35 C HN 0.692 9.021 8.230 0.165 0.000 0.608 36 S N 3.999 119.754 115.700 0.092 0.000 2.671 36 S HA -0.075 4.426 4.470 0.052 0.000 0.220 36 S C -0.385 174.235 174.600 0.032 0.000 0.951 36 S CA 2.213 60.445 58.200 0.052 0.000 0.932 36 S CB -0.136 63.088 63.200 0.040 0.000 0.777 36 S HN 0.499 8.873 8.310 0.107 0.000 0.508 37 E N -0.597 119.624 120.200 0.035 0.000 2.306 37 E HA -0.029 4.326 4.350 0.010 0.000 0.201 37 E C 0.083 176.699 176.600 0.026 0.000 0.874 37 E CA 1.352 57.762 56.400 0.017 0.000 0.972 37 E CB 0.528 30.225 29.700 -0.005 0.000 0.957 37 E HN 0.109 8.398 8.360 0.056 0.105 0.492 38 R N -2.287 118.239 120.500 0.043 0.000 2.334 38 R HA 0.105 4.464 4.340 0.032 0.000 0.212 38 R C 0.184 176.511 176.300 0.045 0.000 0.897 38 R CA -0.124 56.003 56.100 0.044 0.000 1.056 38 R CB -0.043 30.290 30.300 0.056 0.000 1.046 38 R HN -0.278 8.028 8.270 0.059 0.000 0.513 39 Q N -4.054 115.776 119.800 0.050 0.000 2.487 39 Q HA -0.438 4.013 4.340 0.047 -0.083 0.279 39 Q C -2.147 173.883 176.000 0.050 0.000 1.228 39 Q CA 0.830 56.660 55.803 0.045 0.000 0.873 39 Q CB -2.202 26.554 28.738 0.031 0.000 1.260 39 Q HN -0.247 8.006 8.270 0.055 0.050 0.471 40 A N -2.649 120.211 122.820 0.068 0.000 2.414 40 A HA 0.351 4.704 4.320 0.055 0.000 0.306 40 A C -2.279 175.359 177.584 0.090 0.000 1.054 40 A CA -1.088 50.991 52.037 0.070 0.000 0.724 40 A CB 3.098 22.141 19.000 0.071 0.000 1.267 40 A HN -0.695 7.494 8.150 0.082 0.010 0.418 41 R N 2.914 123.464 120.500 0.084 0.000 2.210 41 R HA -0.014 4.395 4.340 0.115 0.000 0.338 41 R C -1.277 175.115 176.300 0.153 0.000 1.062 41 R CA -0.318 55.849 56.100 0.111 0.000 0.902 41 R CB -0.735 29.612 30.300 0.078 0.000 1.050 41 R HN 0.318 8.628 8.270 0.066 0.000 0.461 42 L N 5.288 126.589 121.223 0.131 0.000 2.454 42 L HA 0.079 4.483 4.340 0.106 0.000 0.256 42 L C -1.222 175.725 176.870 0.128 0.000 1.136 42 L CA -1.013 53.875 54.840 0.080 0.000 0.804 42 L CB 2.566 44.579 42.059 -0.076 0.000 1.181 42 L HN 0.567 8.760 8.230 0.109 0.103 0.469 43 F N 2.222 122.058 119.950 -0.191 0.000 2.430 43 F HA 0.346 4.383 4.527 -0.817 0.000 0.362 43 F C -2.191 173.344 175.800 -0.442 0.000 1.103 43 F CA -2.968 54.698 58.000 -0.556 0.000 1.045 43 F CB 1.205 39.804 39.000 -0.669 0.000 1.276 43 F HN 0.294 8.594 8.300 -0.001 0.000 0.444 44 F N 6.461 126.101 119.950 -0.517 0.000 2.404 44 F HA 0.497 4.648 4.527 -0.627 0.000 0.339 44 F C -2.244 173.354 175.800 -0.338 0.000 1.105 44 F CA -2.996 54.698 58.000 -0.509 0.000 1.087 44 F CB 2.673 41.469 39.000 -0.340 0.000 1.143 44 F HN 0.513 8.714 8.300 -0.164 0.000 0.491 45 H N 4.603 123.434 119.070 -0.399 0.000 2.487 45 H HA 0.254 4.781 4.556 -0.047 0.000 0.333 45 H C 1.440 176.796 175.328 0.046 0.000 1.114 45 H CA -0.120 55.831 56.048 -0.161 0.000 1.310 45 H CB 2.568 32.274 29.762 -0.094 0.000 1.462 45 H HN 0.516 8.716 8.280 -0.134 0.000 0.516 46 C N 5.491 125.011 119.300 0.368 0.000 2.397 46 C HA -0.402 4.322 4.460 0.439 0.000 0.286 46 C C 0.576 175.754 174.990 0.313 0.000 1.308 46 C CA 2.016 61.243 59.018 0.349 0.000 1.805 46 C CB -0.008 27.877 27.740 0.241 0.000 1.952 46 C HN 0.232 8.699 8.230 0.396 0.000 0.518 47 S N -0.967 114.861 115.700 0.214 0.000 2.414 47 S HA -0.172 4.338 4.470 0.067 0.000 0.227 47 S C 1.700 176.364 174.600 0.108 0.000 1.022 47 S CA 2.332 60.572 58.200 0.067 0.000 0.958 47 S CB 0.279 63.407 63.200 -0.119 0.000 0.797 47 S HN -0.550 7.865 8.310 0.272 0.059 0.493 48 Q N -0.134 119.773 119.800 0.178 0.000 2.030 48 Q HA -0.289 4.101 4.340 0.084 0.000 0.204 48 Q C 1.341 177.456 176.000 0.192 0.000 0.986 48 Q CA 1.293 57.195 55.803 0.165 0.000 0.843 48 Q CB -0.010 28.849 28.738 0.201 0.000 0.904 48 Q HN -0.156 8.129 8.270 0.231 0.123 0.420 49 Y N 0.834 121.216 120.300 0.137 0.000 2.802 49 Y HA -0.395 4.340 4.550 0.007 -0.180 0.333 49 Y C -0.158 175.771 175.900 0.048 0.000 1.244 49 Y CA 1.333 59.472 58.100 0.064 0.000 1.558 49 Y CB -0.370 38.148 38.460 0.096 0.000 1.233 49 Y HN -0.938 7.641 8.280 0.498 0.000 0.547 50 N N 7.208 125.664 118.700 -0.407 0.000 2.207 50 N HA -0.187 4.437 4.740 -0.194 0.000 0.182 50 N C 0.671 175.862 175.510 -0.533 0.000 1.020 50 N CA 1.390 54.225 53.050 -0.359 0.000 0.858 50 N CB 0.854 39.192 38.487 -0.249 0.000 0.991 50 N HN -0.299 7.860 8.380 -0.368 0.000 0.427 51 G N -0.208 107.923 108.800 -1.115 0.000 2.522 51 G HA2 -0.122 3.615 3.960 -0.370 0.000 0.223 51 G HA3 -0.122 3.347 3.960 -0.817 0.000 0.223 51 G C -0.936 173.763 174.900 -0.334 0.000 1.565 51 G CA -0.255 44.397 45.100 -0.747 0.000 1.053 51 G HN 0.257 7.524 8.290 -1.705 0.000 0.547 52 N N 0.853 119.633 118.700 0.133 0.000 2.483 52 N HA 0.112 4.978 4.740 0.210 0.000 0.267 52 N C -0.136 175.640 175.510 0.443 0.000 0.998 52 N CA -1.433 51.779 53.050 0.269 0.000 0.918 52 N CB 1.052 39.622 38.487 0.137 0.000 1.215 52 N HN -0.029 8.490 8.380 0.231 0.000 0.500 53 L N 2.059 123.529 121.223 0.412 0.000 2.123 53 L HA -0.444 3.927 4.340 0.052 0.000 0.217 53 L C 0.774 177.715 176.870 0.119 0.000 1.081 53 L CA 3.212 58.175 54.840 0.205 0.000 0.772 53 L CB -1.162 41.014 42.059 0.196 0.000 0.890 53 L HN 0.777 9.258 8.230 0.418 0.000 0.437 54 Q N -3.312 116.565 119.800 0.129 0.000 2.096 54 Q HA -0.213 4.169 4.340 0.070 0.000 0.208 54 Q C 1.351 177.396 176.000 0.075 0.000 0.993 54 Q CA 1.885 57.740 55.803 0.087 0.000 0.862 54 Q CB -0.525 28.261 28.738 0.079 0.000 0.915 54 Q HN 0.049 8.384 8.270 0.151 0.025 0.416 55 D N -2.146 118.316 120.400 0.104 0.000 2.144 55 D HA -0.112 4.566 4.640 0.064 0.000 0.200 55 D C 0.550 176.870 176.300 0.034 0.000 0.978 55 D CA 1.241 55.291 54.000 0.084 0.000 0.833 55 D CB 0.475 41.354 40.800 0.131 0.000 0.961 55 D HN 0.086 8.452 8.370 0.151 0.095 0.470 56 L N -1.021 120.187 121.223 -0.026 0.000 2.482 56 L HA -0.265 3.988 4.340 -0.144 0.000 0.273 56 L C -1.883 174.955 176.870 -0.052 0.000 1.228 56 L CA 1.185 55.937 54.840 -0.147 0.000 0.827 56 L CB 0.838 42.650 42.059 -0.412 0.000 1.099 56 L HN -0.851 7.299 8.230 0.014 0.089 0.494 57 K N -2.229 118.144 120.400 -0.046 0.000 2.615 57 K HA 0.136 4.469 4.320 0.021 0.000 0.291 57 K C -2.138 174.470 176.600 0.014 0.000 1.017 57 K CA -1.587 54.701 56.287 0.002 0.000 0.882 57 K CB 1.831 34.335 32.500 0.008 0.000 1.522 57 K HN -0.335 7.866 8.250 -0.082 0.000 0.412 58 V N 1.756 121.691 119.914 0.036 0.000 2.415 58 V HA -0.323 3.951 4.120 0.060 -0.118 0.267 58 V C 0.870 176.981 176.094 0.030 0.000 1.042 58 V CA 1.687 64.014 62.300 0.046 0.000 1.000 58 V CB -1.126 30.728 31.823 0.053 0.000 1.015 58 V HN 0.276 8.489 8.190 0.037 0.000 0.478 59 G N 8.115 116.931 108.800 0.028 0.000 2.145 59 G HA2 -0.228 3.748 3.960 0.026 0.000 0.145 59 G HA3 -0.228 3.744 3.960 0.019 0.000 0.145 59 G C -1.566 173.343 174.900 0.014 0.000 1.017 59 G CA -0.496 44.617 45.100 0.022 0.000 0.682 59 G HN 0.343 8.652 8.290 0.033 0.000 0.504 60 D N 0.024 120.428 120.400 0.007 0.000 2.646 60 D HA 0.262 4.906 4.640 0.006 0.000 0.245 60 D C -1.070 175.230 176.300 -0.000 0.000 1.099 60 D CA -0.921 53.078 54.000 -0.001 0.000 0.849 60 D CB 3.321 44.112 40.800 -0.015 0.000 1.448 60 D HN -0.622 7.751 8.370 0.006 0.000 0.489 61 D N 2.636 123.041 120.400 0.009 0.000 2.399 61 D HA 0.035 4.881 4.640 0.037 -0.184 0.241 61 D C -0.468 175.841 176.300 0.015 0.000 1.133 61 D CA 1.768 55.780 54.000 0.020 0.000 0.890 61 D CB 0.983 41.792 40.800 0.015 0.000 1.201 61 D HN 0.283 8.658 8.370 0.009 0.000 0.432 62 V N -3.730 116.212 119.914 0.046 0.000 2.969 62 V HA 0.207 4.350 4.120 0.038 0.000 0.304 62 V C -2.413 173.744 176.094 0.106 0.000 1.192 62 V CA -2.004 60.332 62.300 0.059 0.000 0.962 62 V CB 3.477 35.294 31.823 -0.010 0.000 1.045 62 V HN -0.363 7.873 8.190 0.078 0.000 0.428 63 E N 3.642 123.871 120.200 0.048 0.000 2.216 63 E HA 0.723 5.054 4.350 -0.284 -0.152 0.279 63 E C -1.442 175.180 176.600 0.037 0.000 0.997 63 E CA -1.712 54.637 56.400 -0.085 0.000 0.817 63 E CB 2.865 32.514 29.700 -0.085 0.000 1.096 63 E HN 0.520 8.817 8.360 0.056 0.097 0.393 64 F N 0.745 120.672 119.950 -0.038 0.000 2.754 64 F HA 0.590 5.097 4.527 -0.033 0.000 0.320 64 F C -2.805 172.978 175.800 -0.029 0.000 1.156 64 F CA -2.143 55.836 58.000 -0.036 0.000 0.950 64 F CB 3.223 42.197 39.000 -0.043 0.000 1.388 64 F HN 1.012 8.793 8.300 -0.865 0.000 0.485 65 E N -0.064 120.268 120.200 0.219 0.000 2.191 65 E HA 0.389 4.751 4.350 0.019 0.000 0.263 65 E C -0.974 175.728 176.600 0.170 0.000 0.881 65 E CA -2.430 54.032 56.400 0.103 0.000 0.757 65 E CB 2.421 32.141 29.700 0.034 0.000 1.147 65 E HN -0.146 8.384 8.360 0.283 0.000 0.414 66 V N 9.306 129.308 119.914 0.148 0.000 2.446 66 V HA -0.078 4.283 4.120 0.167 -0.141 0.276 66 V C -0.519 175.614 176.094 0.064 0.000 1.030 66 V CA 1.216 63.596 62.300 0.133 0.000 1.033 66 V CB -0.705 31.190 31.823 0.121 0.000 0.993 66 V HN 0.489 8.733 8.190 0.090 0.000 0.477 67 S N 7.105 122.831 115.700 0.044 0.000 2.745 67 S HA 0.317 4.800 4.470 0.022 0.000 0.306 67 S C -1.948 172.661 174.600 0.014 0.000 1.137 67 S CA -1.076 57.136 58.200 0.021 0.000 0.900 67 S CB 3.139 66.344 63.200 0.008 0.000 1.176 67 S HN 0.868 9.204 8.310 0.043 0.000 0.520 68 S N 0.890 116.596 115.700 0.010 0.000 2.530 68 S HA 0.367 5.021 4.470 0.014 -0.175 0.322 68 S C -0.312 174.292 174.600 0.008 0.000 1.085 68 S CA -1.171 57.036 58.200 0.012 0.000 1.096 68 S CB 0.865 64.074 63.200 0.015 0.000 0.988 68 S HN 0.122 8.438 8.310 0.009 0.000 0.466 69 D N 4.506 124.911 120.400 0.009 0.000 2.335 69 D HA -0.126 4.516 4.640 0.003 0.000 0.236 69 D C 1.103 177.412 176.300 0.016 0.000 1.297 69 D CA 0.828 54.836 54.000 0.012 0.000 0.906 69 D CB 1.329 42.144 40.800 0.025 0.000 1.164 69 D HN -0.013 8.364 8.370 0.011 0.000 0.469 70 R N 0.131 120.642 120.500 0.018 0.000 2.373 70 R HA 0.154 4.503 4.340 0.015 0.000 0.221 70 R C 0.460 176.772 176.300 0.021 0.000 0.893 70 R CA 1.185 57.295 56.100 0.017 0.000 1.049 70 R CB 0.073 30.381 30.300 0.013 0.000 1.119 70 R HN 0.270 8.552 8.270 0.020 0.000 0.535 71 R N -1.281 119.236 120.500 0.029 0.000 2.146 71 R HA 0.068 4.424 4.340 0.027 0.000 0.206 71 R C 0.945 177.265 176.300 0.033 0.000 1.049 71 R CA 1.490 57.609 56.100 0.032 0.000 1.029 71 R CB 0.483 30.808 30.300 0.041 0.000 0.949 71 R HN 0.125 8.599 8.270 0.032 -0.184 0.471 72 T N -5.421 109.156 114.554 0.038 0.000 2.959 72 T HA 0.129 4.499 4.350 0.033 0.000 0.254 72 T C 0.852 175.572 174.700 0.033 0.000 1.003 72 T CA -0.021 62.102 62.100 0.038 0.000 0.950 72 T CB 2.170 71.068 68.868 0.050 0.000 1.090 72 T HN -0.558 7.869 8.240 0.041 -0.162 0.503 73 G N 2.583 111.401 108.800 0.030 0.000 2.187 73 G HA2 -0.312 3.897 3.960 0.022 0.000 0.261 73 G HA3 -0.312 3.662 3.960 0.023 0.000 0.261 73 G C -0.382 174.535 174.900 0.028 0.000 1.000 73 G CA 0.742 45.857 45.100 0.025 0.000 0.718 73 G HN -0.172 8.137 8.290 0.031 0.000 0.519 74 K N 0.080 120.502 120.400 0.036 0.000 2.154 74 K HA 0.300 4.643 4.320 0.038 0.000 0.264 74 K C -1.940 174.681 176.600 0.034 0.000 1.008 74 K CA -2.937 53.374 56.287 0.041 0.000 0.937 74 K CB -0.497 32.038 32.500 0.058 0.000 1.002 74 K HN -0.672 7.548 8.250 0.040 0.055 0.469 75 P HA 0.347 5.029 4.420 0.030 -0.244 0.268 75 P C -0.781 176.531 177.300 0.020 0.000 1.282 75 P CA -0.354 62.767 63.100 0.035 0.000 0.880 75 P CB -1.145 30.584 31.700 0.050 0.000 0.971 76 I N -1.559 119.000 120.570 -0.020 0.000 2.797 76 I HA 0.681 4.782 4.170 -0.114 0.000 0.307 76 I C -1.988 174.073 176.117 -0.093 0.000 1.033 76 I CA -2.881 58.353 61.300 -0.111 0.000 1.071 76 I CB 3.648 41.517 38.000 -0.217 0.000 1.255 76 I HN 0.131 8.333 8.210 -0.012 0.000 0.445 77 A N 0.973 123.688 122.820 -0.175 0.000 2.302 77 A HA 0.498 5.012 4.320 0.070 -0.152 0.285 77 A C -0.576 176.978 177.584 -0.049 0.000 1.105 77 A CA -1.301 50.681 52.037 -0.090 0.000 0.816 77 A CB 1.204 19.991 19.000 -0.355 0.000 1.067 77 A HN -0.159 7.816 8.150 -0.292 0.000 0.489 78 V N -4.419 115.527 119.914 0.054 0.000 3.178 78 V HA 0.286 4.609 4.120 0.031 -0.184 0.302 78 V C -1.128 175.012 176.094 0.076 0.000 1.262 78 V CA -2.452 59.874 62.300 0.043 0.000 1.030 78 V CB 3.824 35.653 31.823 0.011 0.000 1.074 78 V HN -0.435 7.839 8.190 0.140 0.000 0.438 79 K N -2.950 117.482 120.400 0.054 0.000 3.156 79 K HA -0.465 4.002 4.320 0.023 -0.133 0.266 79 K C -1.028 175.617 176.600 0.075 0.000 0.966 79 K CA 0.600 56.910 56.287 0.037 0.000 0.719 79 K CB -3.196 29.303 32.500 -0.002 0.000 1.333 79 K HN 0.049 8.542 8.250 0.043 -0.217 0.468 80 L N -1.922 119.378 121.223 0.128 0.000 2.499 80 L HA -0.045 4.560 4.340 0.202 -0.144 0.281 80 L C -0.634 176.347 176.870 0.185 0.000 1.234 80 L CA 1.668 56.611 54.840 0.171 0.000 0.839 80 L CB 1.037 43.153 42.059 0.095 0.000 1.104 80 L HN -0.352 7.857 8.230 0.137 0.103 0.500 81 V N -2.083 117.943 119.914 0.188 0.000 2.737 81 V HA 0.283 4.498 4.120 0.159 0.000 0.298 81 V C -2.317 173.877 176.094 0.167 0.000 1.163 81 V CA -1.475 60.915 62.300 0.151 0.000 0.925 81 V CB 2.572 34.415 31.823 0.033 0.000 1.037 81 V HN 0.787 9.083 8.190 0.177 0.000 0.433 82 K N 6.184 126.740 120.400 0.259 0.000 2.484 82 K HA -0.128 4.249 4.320 0.094 0.000 0.280 82 K C -0.040 176.603 176.600 0.072 0.000 1.013 82 K CA 1.269 57.645 56.287 0.147 0.000 1.029 82 K CB -0.030 32.577 32.500 0.177 0.000 0.902 82 K HN 0.250 8.759 8.250 0.432 0.000 0.481 83 I N 4.130 124.724 120.570 0.039 0.000 2.163 83 I HA -0.246 3.931 4.170 0.011 0.000 0.240 83 I C 0.801 176.929 176.117 0.018 0.000 1.081 83 I CA 1.921 63.231 61.300 0.017 0.000 1.353 83 I CB 0.340 38.341 38.000 0.002 0.000 1.054 83 I HN -0.085 8.145 8.210 0.035 0.000 0.407 84 S N 0.122 115.835 115.700 0.022 0.000 2.455 84 S HA -0.105 4.374 4.470 0.015 0.000 0.278 84 S C -0.233 174.384 174.600 0.028 0.000 1.216 84 S CA 0.644 58.856 58.200 0.020 0.000 1.055 84 S CB 0.257 63.467 63.200 0.017 0.000 0.939 84 S HN -0.216 8.107 8.310 0.023 0.000 0.494 85 G N 4.287 113.100 108.800 0.022 0.000 3.175 85 G HA2 -0.005 3.969 3.960 0.023 0.000 0.235 85 G HA3 -0.005 3.974 3.960 0.033 0.000 0.235 85 G C -1.872 173.038 174.900 0.017 0.000 3.842 85 G CA 0.063 45.177 45.100 0.024 0.000 0.513 85 G HN -0.179 8.121 8.290 0.017 0.000 0.341 86 P HA 0.048 4.473 4.420 0.007 0.000 0.239 86 P C -0.813 176.492 177.300 0.008 0.000 1.184 86 P CA -0.265 62.840 63.100 0.009 0.000 0.760 86 P CB 0.500 32.205 31.700 0.007 0.000 0.884 87 S N 0.004 115.709 115.700 0.010 0.000 2.558 87 S HA -0.075 4.399 4.470 0.008 0.000 0.288 87 S C 0.443 175.046 174.600 0.005 0.000 1.318 87 S CA 0.360 58.565 58.200 0.008 0.000 1.056 87 S CB 0.453 63.659 63.200 0.011 0.000 0.853 87 S HN -0.420 7.783 8.310 0.013 0.116 0.505 88 S N 1.299 117.002 115.700 0.004 0.000 2.611 88 S HA -0.156 4.315 4.470 0.002 0.000 0.252 88 S C 0.677 175.277 174.600 -0.001 0.000 1.369 88 S CA 0.655 58.856 58.200 0.002 0.000 0.975 88 S CB 0.515 63.716 63.200 0.002 0.000 0.937 88 S HN 0.056 8.369 8.310 0.005 0.000 0.584 89 G N 0.000 108.798 108.800 -0.003 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 89 G HN 0.000 8.289 8.290 -0.001 0.000 0.925