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 1ju5_1_A DATA FIRST_RESID 12 DATA SEQUENCE SWYWGRLSRQ EAVALLQGQR HGVFLVRDSS TSPGDYVLSV SENSRVSHYI DATA SEQUENCE INSSGPRPPV PPSPAQPPPG VSPSRLRIGD QEFDSLPALL EFYKIHYLDT DATA SEQUENCE TTLIEPVSR 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 12 S HA 0.000 4.324 4.470 -0.244 0.000 0.327 12 S C 0.000 174.558 174.600 -0.070 0.000 1.055 12 S CA 0.000 58.062 58.200 -0.231 0.000 1.107 12 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 13 W N -0.820 120.523 121.300 0.071 0.000 2.942 13 W HA 0.062 4.856 4.660 0.224 0.000 0.263 13 W C -1.603 175.105 176.519 0.316 0.000 1.296 13 W CA -0.366 57.076 57.345 0.163 0.000 1.504 13 W CB 0.295 29.783 29.460 0.047 0.000 1.096 13 W HN -0.307 7.508 8.180 -0.608 0.000 0.639 14 Y N 2.465 122.490 120.300 -0.458 0.000 2.613 14 Y HA -0.022 4.637 4.550 0.182 0.000 0.354 14 Y C -1.621 174.206 175.900 -0.122 0.000 1.063 14 Y CA -2.237 55.666 58.100 -0.329 0.000 1.384 14 Y CB -1.870 36.049 38.460 -0.902 0.000 1.199 14 Y HN -0.524 7.187 8.280 -0.892 0.034 0.517 15 W N 7.921 129.268 121.300 0.079 0.000 2.291 15 W HA 0.203 4.730 4.660 -0.222 0.000 0.312 15 W C -1.330 175.158 176.519 -0.051 0.000 1.061 15 W CA -1.365 55.936 57.345 -0.073 0.000 1.296 15 W CB 0.812 30.293 29.460 0.034 0.000 1.223 15 W HN -0.324 8.290 8.180 0.723 0.000 0.421 16 G N -0.098 108.605 108.800 -0.161 0.000 2.332 16 G HA2 0.121 4.188 3.960 0.179 0.000 0.310 16 G HA3 0.121 3.955 3.960 -0.210 0.000 0.310 16 G C -0.674 174.248 174.900 0.037 0.000 1.123 16 G CA -0.631 44.444 45.100 -0.042 0.000 0.873 16 G HN 0.087 8.125 8.290 -0.420 0.000 0.460 17 R N 1.198 121.751 120.500 0.087 0.000 3.774 17 R HA -0.353 4.021 4.340 0.055 0.000 0.320 17 R C -1.164 175.195 176.300 0.099 0.000 1.175 17 R CA 0.369 56.509 56.100 0.066 0.000 0.849 17 R CB -0.863 29.455 30.300 0.029 0.000 1.365 17 R HN 0.347 8.687 8.270 0.117 0.000 0.502 18 L N 0.506 121.821 121.223 0.153 0.000 2.315 18 L HA 0.018 4.456 4.340 0.164 0.000 0.283 18 L C -1.186 175.727 176.870 0.072 0.000 1.089 18 L CA -0.108 54.823 54.840 0.152 0.000 0.833 18 L CB 0.835 43.016 42.059 0.203 0.000 1.170 18 L HN -0.194 8.116 8.230 0.182 0.029 0.442 19 S N 4.265 119.991 115.700 0.043 0.000 2.572 19 S HA -0.040 4.437 4.470 0.012 0.000 0.279 19 S C 1.101 175.694 174.600 -0.011 0.000 1.341 19 S CA 0.679 58.886 58.200 0.012 0.000 1.043 19 S CB 1.057 64.262 63.200 0.009 0.000 0.887 19 S HN 0.201 8.543 8.310 0.054 0.000 0.516 20 R N 4.789 125.272 120.500 -0.027 0.000 2.080 20 R HA -0.418 3.890 4.340 -0.054 0.000 0.236 20 R C 2.183 178.461 176.300 -0.037 0.000 1.137 20 R CA 4.585 60.655 56.100 -0.051 0.000 0.943 20 R CB -0.215 30.032 30.300 -0.087 0.000 0.846 20 R HN 0.870 9.125 8.270 -0.026 0.000 0.431 21 Q N -1.940 117.844 119.800 -0.027 0.000 2.181 21 Q HA -0.271 4.059 4.340 -0.016 0.000 0.205 21 Q C 2.429 178.414 176.000 -0.026 0.000 0.980 21 Q CA 3.303 59.094 55.803 -0.020 0.000 0.862 21 Q CB -0.921 27.809 28.738 -0.014 0.000 0.905 21 Q HN 0.491 8.746 8.270 -0.026 0.000 0.429 22 E N -1.045 119.136 120.200 -0.031 0.000 2.028 22 E HA -0.329 3.998 4.350 -0.038 0.000 0.191 22 E C 1.929 178.472 176.600 -0.094 0.000 0.988 22 E CA 2.651 59.023 56.400 -0.048 0.000 0.799 22 E CB -0.461 29.220 29.700 -0.031 0.000 0.755 22 E HN -0.725 7.489 8.360 -0.024 0.132 0.447 23 A N -0.096 122.661 122.820 -0.105 0.000 1.869 23 A HA -0.311 3.858 4.320 -0.251 0.000 0.218 23 A C 2.238 179.766 177.584 -0.095 0.000 1.203 23 A CA 3.226 55.177 52.037 -0.142 0.000 0.638 23 A CB -0.843 18.104 19.000 -0.088 0.000 0.831 23 A HN -0.050 8.054 8.150 -0.075 0.000 0.450 24 V N -1.460 118.429 119.914 -0.042 0.000 2.287 24 V HA -0.602 3.513 4.120 -0.008 0.000 0.248 24 V C 1.965 178.040 176.094 -0.033 0.000 1.053 24 V CA 4.196 66.484 62.300 -0.018 0.000 1.027 24 V CB -0.463 31.363 31.823 0.006 0.000 0.646 24 V HN -0.304 7.867 8.190 -0.031 0.000 0.447 25 A N -2.937 119.860 122.820 -0.040 0.000 2.070 25 A HA -0.197 4.108 4.320 -0.025 0.000 0.220 25 A C 1.195 178.748 177.584 -0.051 0.000 1.159 25 A CA 2.607 54.622 52.037 -0.037 0.000 0.656 25 A CB -0.420 18.562 19.000 -0.031 0.000 0.800 25 A HN -0.408 7.718 8.150 -0.040 0.000 0.453 26 L N -3.252 117.920 121.223 -0.085 0.000 2.221 26 L HA -0.192 4.100 4.340 -0.081 0.000 0.202 26 L C 1.644 178.462 176.870 -0.086 0.000 1.074 26 L CA 2.152 56.927 54.840 -0.108 0.000 0.795 26 L CB 0.570 42.502 42.059 -0.212 0.000 0.960 26 L HN -0.514 7.479 8.230 -0.097 0.179 0.458 27 L N -2.695 118.481 121.223 -0.079 0.000 2.313 27 L HA -0.124 4.188 4.340 -0.047 0.000 0.214 27 L C -0.251 176.607 176.870 -0.021 0.000 1.119 27 L CA 1.286 56.100 54.840 -0.045 0.000 0.809 27 L CB 0.146 42.188 42.059 -0.029 0.000 0.933 27 L HN 0.323 8.500 8.230 -0.089 0.000 0.449 28 Q N 0.241 120.028 119.800 -0.022 0.000 2.264 28 Q HA -0.305 4.033 4.340 -0.003 0.000 0.296 28 Q C 0.905 176.898 176.000 -0.011 0.000 1.103 28 Q CA 2.246 58.042 55.803 -0.011 0.000 0.967 28 Q CB -0.103 28.628 28.738 -0.012 0.000 1.090 28 Q HN 0.043 8.158 8.270 -0.031 0.136 0.379 29 G N 4.857 113.655 108.800 -0.004 0.000 2.148 29 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.254 29 G HA3 -0.345 3.608 3.960 -0.012 0.000 0.254 29 G C -0.341 174.547 174.900 -0.019 0.000 0.981 29 G CA 0.118 45.212 45.100 -0.010 0.000 0.670 29 G HN 0.473 8.765 8.290 0.004 0.000 0.528 30 Q N 0.595 120.387 119.800 -0.014 0.000 2.274 30 Q HA 0.101 4.423 4.340 -0.030 0.000 0.256 30 Q C -0.091 175.891 176.000 -0.031 0.000 0.927 30 Q CA -1.361 54.429 55.803 -0.021 0.000 0.939 30 Q CB 0.582 29.312 28.738 -0.014 0.000 1.201 30 Q HN 0.165 8.284 8.270 -0.005 0.148 0.426 31 R N 4.467 124.920 120.500 -0.079 0.000 2.862 31 R HA -0.262 3.884 4.340 -0.324 0.000 0.267 31 R C -0.286 175.962 176.300 -0.087 0.000 0.995 31 R CA 0.372 56.361 56.100 -0.186 0.000 1.140 31 R CB 0.741 30.944 30.300 -0.161 0.000 1.031 31 R HN 0.451 8.682 8.270 -0.066 0.000 0.459 32 H N -1.130 117.951 119.070 0.018 0.000 2.790 32 H HA -0.127 4.618 4.556 0.030 -0.171 0.358 32 H C 1.135 176.488 175.328 0.042 0.000 1.103 32 H CA 0.606 56.669 56.048 0.025 0.000 1.426 32 H CB 0.184 29.954 29.762 0.013 0.000 1.424 32 H HN 0.137 7.946 8.280 -0.785 0.000 0.599 33 G N 0.435 109.354 108.800 0.198 0.000 2.253 33 G HA2 -0.400 3.712 3.960 0.182 0.000 0.209 33 G HA3 -0.400 3.649 3.960 0.148 0.000 0.209 33 G C -0.948 174.099 174.900 0.244 0.000 0.997 33 G CA -0.268 44.944 45.100 0.187 0.000 0.640 33 G HN 0.629 9.043 8.290 0.206 0.000 0.496 34 V N 5.189 125.202 119.914 0.166 0.000 2.455 34 V HA 0.658 5.061 4.120 0.022 -0.270 0.273 34 V C -2.126 174.079 176.094 0.185 0.000 1.045 34 V CA 0.107 62.464 62.300 0.096 0.000 0.976 34 V CB 0.982 32.823 31.823 0.030 0.000 0.993 34 V HN -0.953 7.250 8.190 0.141 0.072 0.475 35 F N 5.673 125.651 119.950 0.047 0.000 2.645 35 F HA 1.014 5.705 4.527 0.037 -0.142 0.310 35 F C -2.805 173.040 175.800 0.075 0.000 1.102 35 F CA -3.026 55.002 58.000 0.048 0.000 0.952 35 F CB 3.760 42.787 39.000 0.044 0.000 1.326 35 F HN -0.443 7.660 8.300 -0.329 0.000 0.456 36 L N -5.630 115.728 121.223 0.225 0.000 2.724 36 L HA 0.392 4.899 4.340 0.278 0.000 0.258 36 L C -2.602 174.437 176.870 0.282 0.000 0.967 36 L CA -0.038 54.930 54.840 0.212 0.000 0.891 36 L CB 3.547 45.602 42.059 -0.006 0.000 1.456 36 L HN 0.202 8.615 8.230 0.306 0.000 0.416 37 V N 1.806 121.962 119.914 0.403 0.000 2.644 37 V HA 0.888 5.414 4.120 0.254 -0.254 0.295 37 V C -1.272 175.089 176.094 0.445 0.000 1.053 37 V CA -2.615 59.896 62.300 0.352 0.000 0.987 37 V CB 2.640 34.616 31.823 0.255 0.000 1.006 37 V HN 0.007 8.537 8.190 0.568 0.000 0.472 38 R N 3.175 123.937 120.500 0.436 0.000 2.643 38 R HA 0.676 5.543 4.340 0.479 -0.239 0.269 38 R C -1.825 174.692 176.300 0.362 0.000 1.037 38 R CA -1.914 54.426 56.100 0.399 0.000 0.894 38 R CB 3.708 34.139 30.300 0.219 0.000 1.238 38 R HN 0.134 8.646 8.270 0.403 0.000 0.459 39 D N 2.261 122.807 120.400 0.243 0.000 2.383 39 D HA 0.078 4.849 4.640 -0.044 -0.158 0.252 39 D C 0.300 176.625 176.300 0.042 0.000 1.166 39 D CA 1.125 55.156 54.000 0.052 0.000 0.879 39 D CB 0.696 41.489 40.800 -0.011 0.000 1.164 39 D HN 0.215 8.741 8.370 0.261 0.000 0.462 40 S N 5.613 121.323 115.700 0.016 0.000 2.573 40 S HA -0.121 4.353 4.470 0.007 0.000 0.277 40 S C 0.697 175.291 174.600 -0.010 0.000 1.346 40 S CA 0.379 58.583 58.200 0.007 0.000 1.034 40 S CB 1.313 64.521 63.200 0.013 0.000 0.879 40 S HN 0.276 8.583 8.310 -0.005 0.000 0.528 41 S N 4.403 120.090 115.700 -0.021 0.000 2.371 41 S HA 0.001 4.463 4.470 -0.014 0.000 0.219 41 S C 1.125 175.716 174.600 -0.015 0.000 1.040 41 S CA 2.827 61.016 58.200 -0.020 0.000 0.958 41 S CB 0.262 63.445 63.200 -0.029 0.000 0.860 41 S HN 0.291 8.580 8.310 -0.034 0.000 0.487 42 T N 0.816 115.361 114.554 -0.016 0.000 3.278 42 T HA 0.077 4.423 4.350 -0.007 0.000 0.251 42 T C -1.207 173.492 174.700 -0.001 0.000 1.039 42 T CA -0.072 62.023 62.100 -0.008 0.000 0.935 42 T CB -0.190 68.674 68.868 -0.006 0.000 1.034 42 T HN -0.068 8.158 8.240 -0.023 0.000 0.575 43 S N 2.032 117.730 115.700 -0.003 0.000 2.571 43 S HA 0.356 4.829 4.470 0.004 0.000 0.238 43 S C -2.664 171.929 174.600 -0.013 0.000 1.153 43 S CA -2.390 55.810 58.200 0.001 0.000 1.141 43 S CB 1.630 64.838 63.200 0.014 0.000 1.133 43 S HN -0.822 7.378 8.310 -0.008 0.105 0.464 44 P HA 0.026 4.427 4.420 -0.031 0.000 0.271 44 P C 0.787 178.065 177.300 -0.036 0.000 1.216 44 P CA -0.006 63.080 63.100 -0.025 0.000 0.771 44 P CB 0.314 32.005 31.700 -0.014 0.000 0.864 45 G N 3.173 111.933 108.800 -0.067 0.000 2.249 45 G HA2 -0.377 3.504 3.960 -0.132 0.000 0.273 45 G HA3 -0.377 3.551 3.960 -0.052 0.000 0.273 45 G C -1.671 173.168 174.900 -0.101 0.000 1.036 45 G CA 0.417 45.463 45.100 -0.090 0.000 0.824 45 G HN 0.412 8.659 8.290 -0.072 0.000 0.504 46 D N -1.755 118.574 120.400 -0.118 0.000 2.649 46 D HA 0.512 5.181 4.640 -0.018 -0.039 0.249 46 D C -1.637 174.614 176.300 -0.080 0.000 1.112 46 D CA -0.909 53.057 54.000 -0.055 0.000 0.850 46 D CB 3.878 44.684 40.800 0.010 0.000 1.399 46 D HN -0.838 7.440 8.370 -0.123 0.018 0.503 47 Y N 1.628 121.973 120.300 0.075 0.000 2.392 47 Y HA 0.232 4.963 4.550 0.115 -0.112 0.323 47 Y C -0.518 175.436 175.900 0.089 0.000 1.291 47 Y CA -0.239 57.916 58.100 0.092 0.000 1.345 47 Y CB 2.848 41.356 38.460 0.081 0.000 1.320 47 Y HN 0.289 8.601 8.280 0.182 0.077 0.518 48 V N -2.841 117.276 119.914 0.339 0.000 2.808 48 V HA 0.645 5.091 4.120 0.224 -0.192 0.308 48 V C -1.488 174.729 176.094 0.205 0.000 1.099 48 V CA -1.826 60.614 62.300 0.234 0.000 0.920 48 V CB 3.716 35.651 31.823 0.185 0.000 1.014 48 V HN 0.123 8.590 8.190 0.461 0.000 0.425 49 L N 6.584 127.923 121.223 0.193 0.000 2.261 49 L HA 0.253 4.645 4.340 0.086 0.000 0.289 49 L C -0.973 176.053 176.870 0.259 0.000 1.059 49 L CA -1.047 53.885 54.840 0.153 0.000 0.816 49 L CB -0.421 41.640 42.059 0.003 0.000 1.191 49 L HN 0.643 8.921 8.230 0.257 0.106 0.431 50 S N 6.615 122.447 115.700 0.219 0.000 2.525 50 S HA 0.766 5.535 4.470 0.170 -0.197 0.278 50 S C -0.663 174.065 174.600 0.214 0.000 1.234 50 S CA -0.833 57.477 58.200 0.183 0.000 1.058 50 S CB 1.078 64.345 63.200 0.112 0.000 0.983 50 S HN 0.619 9.057 8.310 0.213 0.000 0.495 51 V N -1.938 118.070 119.914 0.155 0.000 2.697 51 V HA 0.591 5.054 4.120 0.216 -0.214 0.300 51 V C -1.838 174.310 176.094 0.089 0.000 1.115 51 V CA -1.876 60.522 62.300 0.164 0.000 0.912 51 V CB 2.432 34.366 31.823 0.184 0.000 1.024 51 V HN 0.241 8.490 8.190 0.099 0.000 0.431 52 S N 6.129 121.887 115.700 0.096 0.000 2.498 52 S HA 0.008 4.506 4.470 0.047 0.000 0.314 52 S C -0.455 174.208 174.600 0.105 0.000 1.141 52 S CA -0.158 58.088 58.200 0.076 0.000 1.087 52 S CB -0.192 63.050 63.200 0.069 0.000 1.178 52 S HN 0.092 8.474 8.310 0.120 0.000 0.533 53 E N 7.282 127.514 120.200 0.053 0.000 3.638 53 E HA -0.153 4.191 4.350 -0.010 0.000 0.289 53 E C 0.292 176.935 176.600 0.072 0.000 1.464 53 E CA 0.236 56.646 56.400 0.017 0.000 1.396 53 E CB 1.611 31.289 29.700 -0.036 0.000 1.303 53 E HN 0.334 8.624 8.360 0.021 0.083 0.785 54 N N 0.592 119.285 118.700 -0.011 0.000 2.671 54 N HA -0.151 4.743 4.740 0.257 0.000 0.274 54 N C -0.645 174.901 175.510 0.062 0.000 1.188 54 N CA 0.358 53.451 53.050 0.072 0.000 1.065 54 N CB -1.734 36.746 38.487 -0.011 0.000 1.415 54 N HN 0.411 8.744 8.380 -0.078 0.000 0.511 55 S N -1.935 113.811 115.700 0.076 0.000 3.091 55 S HA -0.382 4.110 4.470 0.038 0.000 0.275 55 S C -1.920 172.690 174.600 0.016 0.000 1.306 55 S CA 1.519 59.742 58.200 0.038 0.000 1.083 55 S CB -0.638 62.579 63.200 0.029 0.000 1.313 55 S HN 0.314 8.663 8.310 0.114 0.028 0.673 56 R N -4.412 116.095 120.500 0.011 0.000 2.515 56 R HA 0.266 4.599 4.340 -0.011 0.000 0.278 56 R C -2.511 173.774 176.300 -0.024 0.000 1.107 56 R CA -1.307 54.784 56.100 -0.015 0.000 0.945 56 R CB 2.631 32.910 30.300 -0.035 0.000 1.219 56 R HN -0.499 7.626 8.270 0.026 0.161 0.434 57 V N 4.131 124.029 119.914 -0.028 0.000 2.348 57 V HA 0.313 4.608 4.120 -0.014 -0.184 0.270 57 V C -0.636 175.389 176.094 -0.115 0.000 1.037 57 V CA -1.035 61.248 62.300 -0.028 0.000 0.872 57 V CB 0.790 32.620 31.823 0.011 0.000 1.002 57 V HN 0.268 8.447 8.190 -0.019 0.000 0.464 58 S N 7.911 123.505 115.700 -0.178 0.000 2.652 58 S HA 0.250 4.346 4.470 -0.624 0.000 0.270 58 S C -1.961 172.422 174.600 -0.362 0.000 1.243 58 S CA -0.528 57.416 58.200 -0.426 0.000 0.999 58 S CB 1.307 64.248 63.200 -0.431 0.000 0.973 58 S HN 0.363 8.613 8.310 -0.101 0.000 0.544 59 H N -0.610 118.293 119.070 -0.278 0.000 3.239 59 H HA 0.694 5.488 4.556 -0.043 -0.264 0.320 59 H C -1.193 174.032 175.328 -0.172 0.000 1.074 59 H CA -2.121 53.842 56.048 -0.141 0.000 1.553 59 H CB 0.437 30.171 29.762 -0.046 0.000 1.752 59 H HN -0.095 7.539 8.280 -1.077 0.000 0.513 60 Y N 3.592 124.026 120.300 0.224 0.000 2.301 60 Y HA 0.111 4.768 4.550 0.178 0.000 0.325 60 Y C -0.238 175.782 175.900 0.200 0.000 1.203 60 Y CA -0.435 57.793 58.100 0.214 0.000 1.255 60 Y CB 1.653 40.288 38.460 0.292 0.000 1.232 60 Y HN 0.037 8.483 8.280 0.277 0.000 0.501 61 I N 2.025 122.789 120.570 0.324 0.000 2.395 61 I HA 0.133 4.423 4.170 0.200 0.000 0.289 61 I C -1.506 174.737 176.117 0.211 0.000 1.023 61 I CA 0.499 61.932 61.300 0.222 0.000 1.350 61 I CB 1.146 39.245 38.000 0.165 0.000 1.409 61 I HN 0.268 8.679 8.210 0.336 0.000 0.507 62 I N 7.711 128.390 120.570 0.182 0.000 2.828 62 I HA 0.256 4.517 4.170 0.151 0.000 0.302 62 I C -1.884 174.325 176.117 0.153 0.000 1.101 62 I CA -1.760 59.636 61.300 0.161 0.000 1.031 62 I CB 3.765 41.844 38.000 0.132 0.000 1.231 62 I HN 0.922 9.154 8.210 0.182 0.088 0.427 63 N N 3.937 122.716 118.700 0.132 0.000 2.443 63 N HA 0.284 5.079 4.740 0.092 0.000 0.295 63 N C -1.809 173.782 175.510 0.135 0.000 1.076 63 N CA -0.142 52.974 53.050 0.110 0.000 0.919 63 N CB 2.824 41.362 38.487 0.086 0.000 1.176 63 N HN -0.183 8.273 8.380 0.126 0.000 0.487 64 S N 1.444 117.213 115.700 0.115 0.000 2.546 64 S HA 0.300 4.859 4.470 0.148 0.000 0.274 64 S C -1.684 172.959 174.600 0.072 0.000 1.121 64 S CA -1.130 57.155 58.200 0.143 0.000 0.887 64 S CB 3.011 66.390 63.200 0.300 0.000 1.094 64 S HN -0.272 8.078 8.310 0.067 0.000 0.474 65 S N 5.204 120.949 115.700 0.076 0.000 2.566 65 S HA -0.021 4.472 4.470 0.039 0.000 0.280 65 S C 0.628 175.248 174.600 0.034 0.000 1.343 65 S CA 0.609 58.838 58.200 0.048 0.000 1.036 65 S CB 1.048 64.278 63.200 0.049 0.000 0.866 65 S HN 0.341 8.708 8.310 0.094 0.000 0.526 66 G N 2.591 111.403 108.800 0.021 0.000 2.670 66 G HA2 0.137 4.096 3.960 -0.002 0.000 0.215 66 G HA3 0.137 4.102 3.960 0.008 0.000 0.215 66 G C -1.576 173.337 174.900 0.021 0.000 1.359 66 G CA -0.033 45.074 45.100 0.011 0.000 0.897 66 G HN 0.517 8.819 8.290 0.021 0.000 0.552 67 P HA 0.096 4.530 4.420 0.023 0.000 0.270 67 P C -0.502 176.817 177.300 0.031 0.000 1.227 67 P CA -0.542 62.573 63.100 0.024 0.000 0.788 67 P CB 0.313 32.024 31.700 0.019 0.000 0.926 68 R N -1.469 119.050 120.500 0.031 0.000 2.062 68 R HA -0.060 4.305 4.340 0.042 0.000 0.229 68 R C -1.174 175.143 176.300 0.029 0.000 1.128 68 R CA 1.204 57.325 56.100 0.035 0.000 0.960 68 R CB -1.778 28.541 30.300 0.033 0.000 0.855 68 R HN 0.167 8.454 8.270 0.028 0.000 0.432 69 P HA 0.090 4.522 4.420 0.019 0.000 0.265 69 P C -2.192 175.121 177.300 0.021 0.000 1.193 69 P CA -1.181 61.931 63.100 0.020 0.000 0.765 69 P CB -0.394 31.316 31.700 0.016 0.000 0.823 70 P HA 0.077 4.511 4.420 0.023 0.000 0.287 70 P C -0.899 176.410 177.300 0.016 0.000 1.281 70 P CA -0.782 62.330 63.100 0.020 0.000 0.781 70 P CB 0.640 32.351 31.700 0.019 0.000 0.903 71 V N 5.432 125.356 119.914 0.016 0.000 2.521 71 V HA 0.121 4.248 4.120 0.012 0.000 0.286 71 V C -0.653 175.447 176.094 0.011 0.000 1.034 71 V CA -2.062 60.246 62.300 0.013 0.000 1.045 71 V CB 0.684 32.514 31.823 0.013 0.000 0.974 71 V HN 0.064 8.266 8.190 0.019 0.000 0.480 72 P HA 0.314 4.738 4.420 0.007 0.000 0.278 72 P C -1.930 175.373 177.300 0.006 0.000 1.258 72 P CA -2.231 60.873 63.100 0.007 0.000 0.811 72 P CB -0.880 30.823 31.700 0.006 0.000 1.063 73 P HA 0.120 4.542 4.420 0.004 0.000 0.276 73 P C -0.967 176.334 177.300 0.003 0.000 1.261 73 P CA -0.674 62.428 63.100 0.003 0.000 0.800 73 P CB 0.631 32.331 31.700 0.001 0.000 1.066 74 S N 0.288 115.989 115.700 0.002 0.000 2.713 74 S HA 0.268 4.739 4.470 0.002 0.000 0.283 74 S C -1.891 172.710 174.600 0.001 0.000 1.161 74 S CA -1.371 56.831 58.200 0.002 0.000 0.999 74 S CB -0.805 62.397 63.200 0.002 0.000 1.039 74 S HN -0.180 8.131 8.310 0.002 0.000 0.548 75 P HA -0.055 4.365 4.420 0.000 0.000 0.270 75 P C -0.678 176.622 177.300 0.000 0.000 1.216 75 P CA -0.069 63.032 63.100 0.001 0.000 0.788 75 P CB 0.512 32.212 31.700 0.001 0.000 0.883 76 A N -1.409 121.411 122.820 -0.000 0.000 2.084 76 A HA -0.264 4.056 4.320 -0.001 0.000 0.221 76 A C 0.602 178.185 177.584 -0.001 0.000 1.161 76 A CA 1.827 53.863 52.037 -0.001 0.000 0.653 76 A CB -0.044 18.955 19.000 -0.001 0.000 0.802 76 A HN 0.111 8.261 8.150 -0.000 0.000 0.457 77 Q N -0.529 119.271 119.800 -0.000 0.000 2.584 77 Q HA 0.069 4.408 4.340 -0.000 0.000 0.218 77 Q C -2.383 173.617 176.000 0.000 0.000 1.079 77 Q CA -1.348 54.455 55.803 -0.000 0.000 1.008 77 Q CB -0.249 28.489 28.738 0.000 0.000 1.267 77 Q HN -0.452 7.768 8.270 -0.000 0.050 0.586 78 P HA 0.042 4.463 4.420 0.000 0.000 0.258 78 P C -2.295 175.006 177.300 0.001 0.000 1.172 78 P CA -0.620 62.481 63.100 0.001 0.000 0.762 78 P CB -0.533 31.167 31.700 0.001 0.000 0.764 79 P HA 0.324 4.745 4.420 0.002 0.000 0.292 79 P C -2.219 175.083 177.300 0.003 0.000 1.326 79 P CA -2.053 61.048 63.100 0.002 0.000 0.787 79 P CB 0.677 32.378 31.700 0.002 0.000 0.903 80 P HA -0.038 4.384 4.420 0.003 0.000 0.282 80 P C 0.064 177.367 177.300 0.004 0.000 1.262 80 P CA -0.209 62.894 63.100 0.003 0.000 0.773 80 P CB 0.094 31.796 31.700 0.003 0.000 0.879 81 G N 3.359 112.162 108.800 0.005 0.000 2.395 81 G HA2 -0.403 3.560 3.960 0.006 0.000 0.300 81 G HA3 -0.403 3.560 3.960 0.006 0.000 0.300 81 G C -0.339 174.565 174.900 0.006 0.000 0.998 81 G CA 0.261 45.364 45.100 0.006 0.000 1.046 81 G HN 0.263 8.556 8.290 0.004 0.000 0.513 82 V N -1.207 118.710 119.914 0.005 0.000 2.458 82 V HA -0.204 3.919 4.120 0.006 0.000 0.287 82 V C 0.116 176.214 176.094 0.007 0.000 1.009 82 V CA 1.431 63.734 62.300 0.005 0.000 1.091 82 V CB 0.629 32.454 31.823 0.004 0.000 0.960 82 V HN -0.298 7.892 8.190 0.005 0.002 0.476 83 S N 8.885 124.590 115.700 0.009 0.000 2.385 83 S HA 0.281 4.758 4.470 0.011 0.000 0.191 83 S C -1.863 172.745 174.600 0.013 0.000 1.196 83 S CA -2.238 55.969 58.200 0.011 0.000 1.178 83 S CB 0.451 63.659 63.200 0.013 0.000 1.258 83 S HN 0.139 8.454 8.310 0.008 0.000 0.430 84 P HA 0.035 4.462 4.420 0.012 0.000 0.269 84 P C 0.004 177.316 177.300 0.020 0.000 1.211 84 P CA -0.136 62.973 63.100 0.014 0.000 0.781 84 P CB 0.476 32.181 31.700 0.010 0.000 0.877 85 S N -0.367 115.347 115.700 0.023 0.000 2.556 85 S HA -0.006 4.483 4.470 0.032 0.000 0.216 85 S C -0.287 174.336 174.600 0.039 0.000 0.970 85 S CA 0.078 58.297 58.200 0.030 0.000 0.912 85 S CB 0.370 63.587 63.200 0.029 0.000 0.790 85 S HN 0.448 8.770 8.310 0.019 0.000 0.504 86 R N -0.343 120.177 120.500 0.034 0.000 2.924 86 R HA -0.311 4.054 4.340 0.041 0.000 0.272 86 R C -0.482 175.854 176.300 0.060 0.000 1.012 86 R CA 0.700 56.824 56.100 0.040 0.000 1.171 86 R CB 0.458 30.772 30.300 0.024 0.000 1.086 86 R HN -0.437 7.785 8.270 0.025 0.064 0.489 87 L N -1.524 119.746 121.223 0.079 0.000 2.395 87 L HA 0.036 4.437 4.340 0.102 0.000 0.269 87 L C -0.411 176.534 176.870 0.125 0.000 1.133 87 L CA -0.674 54.231 54.840 0.109 0.000 0.812 87 L CB 0.921 43.057 42.059 0.128 0.000 1.125 87 L HN -0.119 8.156 8.230 0.075 0.000 0.452 88 R N 4.164 124.740 120.500 0.127 0.000 2.651 88 R HA 0.234 4.665 4.340 0.152 0.000 0.278 88 R C -2.962 173.426 176.300 0.145 0.000 1.010 88 R CA -0.945 55.234 56.100 0.131 0.000 0.896 88 R CB 4.006 34.358 30.300 0.087 0.000 1.211 88 R HN -0.137 8.203 8.270 0.118 0.000 0.456 89 I N 4.681 125.357 120.570 0.177 0.000 2.651 89 I HA 0.321 4.586 4.170 0.159 0.000 0.287 89 I C -1.479 174.747 176.117 0.182 0.000 1.244 89 I CA -1.352 60.058 61.300 0.184 0.000 1.061 89 I CB 2.857 40.976 38.000 0.198 0.000 1.286 89 I HN 0.602 8.925 8.210 0.188 0.000 0.434 90 G N 9.090 117.973 108.800 0.139 0.000 2.611 90 G HA2 -0.495 3.519 3.960 0.090 0.000 0.301 90 G HA3 -0.495 3.526 3.960 0.101 0.000 0.301 90 G C -1.172 173.774 174.900 0.077 0.000 1.233 90 G CA 1.003 46.164 45.100 0.103 0.000 0.993 90 G HN 0.408 8.780 8.290 0.137 0.000 0.553 91 D N 3.489 123.924 120.400 0.058 0.000 2.352 91 D HA 0.064 4.718 4.640 0.024 0.000 0.236 91 D C -0.772 175.524 176.300 -0.006 0.000 1.148 91 D CA 0.136 54.151 54.000 0.025 0.000 0.844 91 D CB -0.096 40.715 40.800 0.018 0.000 0.933 91 D HN -0.023 8.384 8.370 0.063 0.000 0.507 92 Q N -1.492 118.316 119.800 0.015 0.000 2.435 92 Q HA 0.283 4.552 4.340 -0.118 0.000 0.282 92 Q C -2.312 173.706 176.000 0.031 0.000 1.020 92 Q CA -0.662 55.103 55.803 -0.064 0.000 0.820 92 Q CB 4.147 32.766 28.738 -0.199 0.000 1.436 92 Q HN -0.569 7.636 8.270 0.072 0.107 0.395 93 E N 1.423 121.559 120.200 -0.107 0.000 2.264 93 E HA 0.647 5.141 4.350 0.183 -0.034 0.260 93 E C -1.281 175.213 176.600 -0.177 0.000 0.961 93 E CA -1.262 55.140 56.400 0.004 0.000 0.834 93 E CB 2.939 32.615 29.700 -0.041 0.000 1.230 93 E HN 0.131 8.345 8.360 -0.244 0.000 0.412 94 F N -1.415 118.491 119.950 -0.073 0.000 2.685 94 F HA 0.190 4.660 4.527 -0.095 0.000 0.315 94 F C -0.544 175.228 175.800 -0.047 0.000 1.126 94 F CA -0.630 57.324 58.000 -0.077 0.000 0.950 94 F CB 3.385 42.336 39.000 -0.082 0.000 1.360 94 F HN 0.070 8.370 8.300 0.226 0.135 0.469 95 D N -1.384 119.099 120.400 0.139 0.000 2.194 95 D HA -0.144 4.524 4.640 0.047 0.000 0.204 95 D C 0.070 176.419 176.300 0.081 0.000 0.964 95 D CA 2.260 56.304 54.000 0.074 0.000 0.846 95 D CB 0.793 41.622 40.800 0.047 0.000 0.962 95 D HN 0.296 8.763 8.370 0.162 0.000 0.490 96 S N -5.262 110.493 115.700 0.091 0.000 2.694 96 S HA 0.048 4.545 4.470 0.045 0.000 0.273 96 S C -0.385 174.186 174.600 -0.047 0.000 1.180 96 S CA -0.939 57.284 58.200 0.037 0.000 0.864 96 S CB 0.973 64.195 63.200 0.038 0.000 1.198 96 S HN -0.866 7.527 8.310 0.138 0.000 0.499 97 L N 2.638 123.791 121.223 -0.117 0.000 2.017 97 L HA -0.120 4.015 4.340 -0.343 0.000 0.208 97 L C -0.712 175.878 176.870 -0.467 0.000 1.073 97 L CA 5.312 59.965 54.840 -0.313 0.000 0.745 97 L CB -1.668 40.198 42.059 -0.321 0.000 0.894 97 L HN 0.655 8.848 8.230 -0.063 0.000 0.432 98 P HA -0.265 3.749 4.420 -0.678 0.000 0.216 98 P C 1.222 178.369 177.300 -0.256 0.000 1.157 98 P CA 3.203 66.104 63.100 -0.331 0.000 0.880 98 P CB -0.858 30.854 31.700 0.019 0.000 0.791 99 A N -4.591 118.166 122.820 -0.105 0.000 1.930 99 A HA -0.207 4.147 4.320 0.057 0.000 0.217 99 A C 2.135 179.586 177.584 -0.220 0.000 1.175 99 A CA 2.800 54.857 52.037 0.034 0.000 0.627 99 A CB -0.662 18.513 19.000 0.291 0.000 0.815 99 A HN -0.080 8.036 8.150 -0.057 0.000 0.443 100 L N -0.722 120.188 121.223 -0.521 0.000 1.955 100 L HA -0.314 3.008 4.340 -1.696 0.000 0.213 100 L C 2.035 178.512 176.870 -0.656 0.000 1.072 100 L CA 2.742 57.041 54.840 -0.902 0.000 0.755 100 L CB -1.033 40.621 42.059 -0.674 0.000 0.888 100 L HN -0.515 7.416 8.230 -0.352 0.087 0.432 101 L N -2.930 117.918 121.223 -0.624 0.000 2.051 101 L HA -0.588 3.324 4.340 -0.714 0.000 0.214 101 L C 2.361 178.962 176.870 -0.448 0.000 1.076 101 L CA 3.620 58.100 54.840 -0.600 0.000 0.758 101 L CB -0.720 40.998 42.059 -0.567 0.000 0.890 101 L HN 0.336 8.182 8.230 -0.640 0.000 0.433 102 E N -1.414 118.617 120.200 -0.281 0.000 2.085 102 E HA -0.422 3.851 4.350 -0.129 0.000 0.194 102 E C 2.514 179.113 176.600 -0.003 0.000 0.994 102 E CA 3.042 59.375 56.400 -0.112 0.000 0.801 102 E CB -0.188 29.503 29.700 -0.014 0.000 0.743 102 E HN -0.623 7.547 8.360 -0.307 0.006 0.453 103 F N 1.542 121.407 119.950 -0.143 0.000 2.069 103 F HA -0.402 4.182 4.527 0.095 0.000 0.298 103 F C 1.682 177.497 175.800 0.025 0.000 1.113 103 F CA 2.648 60.644 58.000 -0.006 0.000 1.214 103 F CB -0.310 38.636 39.000 -0.090 0.000 0.978 103 F HN -0.374 7.818 8.300 -0.009 0.102 0.474 104 Y N -3.034 116.948 120.300 -0.531 0.000 2.256 104 Y HA -0.472 3.615 4.550 -0.772 0.000 0.288 104 Y C 2.698 178.290 175.900 -0.512 0.000 1.155 104 Y CA 2.581 60.307 58.100 -0.622 0.000 1.203 104 Y CB -0.762 37.368 38.460 -0.550 0.000 0.980 104 Y HN -0.378 7.962 8.280 0.101 0.000 0.530 105 K N -2.335 117.879 120.400 -0.310 0.000 2.228 105 K HA -0.216 3.985 4.320 -0.330 -0.079 0.202 105 K C 0.643 177.125 176.600 -0.196 0.000 1.051 105 K CA 2.378 58.489 56.287 -0.294 0.000 0.960 105 K CB 0.122 32.457 32.500 -0.274 0.000 0.743 105 K HN -0.567 7.389 8.250 -0.290 0.120 0.458 106 I N -4.979 115.521 120.570 -0.116 0.000 3.228 106 I HA -0.099 4.040 4.170 -0.051 0.000 0.279 106 I C 0.655 176.752 176.117 -0.033 0.000 1.221 106 I CA 0.934 62.220 61.300 -0.024 0.000 1.458 106 I CB 0.447 38.521 38.000 0.123 0.000 1.105 106 I HN -0.563 7.440 8.210 -0.097 0.149 0.445 107 H N 0.150 119.039 119.070 -0.302 0.000 2.523 107 H HA 0.143 4.677 4.556 -0.037 0.000 0.345 107 H C -1.040 174.081 175.328 -0.344 0.000 1.261 107 H CA -0.091 55.766 56.048 -0.319 0.000 1.343 107 H CB 2.630 31.884 29.762 -0.845 0.000 1.650 107 H HN -0.162 7.783 8.280 -0.236 0.193 0.591 108 Y N -0.776 119.197 120.300 -0.545 0.000 2.839 108 Y HA 0.071 4.463 4.550 -0.262 0.000 0.361 108 Y C -0.124 175.615 175.900 -0.268 0.000 1.008 108 Y CA -0.421 57.472 58.100 -0.345 0.000 1.534 108 Y CB -1.203 37.063 38.460 -0.323 0.000 1.395 108 Y HN 0.350 8.139 8.280 -0.819 0.000 0.534 109 L N -0.455 120.622 121.223 -0.243 0.000 1.943 109 L HA -0.364 3.819 4.340 -0.261 0.000 0.215 109 L C 0.412 177.197 176.870 -0.142 0.000 1.074 109 L CA 2.312 56.946 54.840 -0.344 0.000 0.759 109 L CB 0.510 42.048 42.059 -0.869 0.000 0.888 109 L HN -0.033 7.913 8.230 -0.350 0.074 0.433 110 D N -6.444 113.901 120.400 -0.092 0.000 2.549 110 D HA -0.014 4.667 4.640 0.068 0.000 0.270 110 D C -0.316 175.957 176.300 -0.045 0.000 1.181 110 D CA -1.569 52.446 54.000 0.024 0.000 1.070 110 D CB 1.445 42.314 40.800 0.115 0.000 1.154 110 D HN -0.426 7.836 8.370 -0.181 0.000 0.602 111 T N 2.720 117.243 114.554 -0.051 0.000 2.849 111 T HA -0.212 4.098 4.350 -0.067 0.000 0.289 111 T C 0.706 175.328 174.700 -0.129 0.000 1.010 111 T CA 2.197 64.239 62.100 -0.097 0.000 1.161 111 T CB -0.178 68.593 68.868 -0.162 0.000 0.989 111 T HN -0.114 8.405 8.240 -0.035 -0.301 0.523 112 T N 3.887 118.371 114.554 -0.116 0.000 0.541 112 T HA -0.303 3.951 4.350 -0.159 0.000 0.774 112 T C -0.652 173.879 174.700 -0.281 0.000 0.992 112 T CA 0.668 62.666 62.100 -0.170 0.000 4.077 112 T CB 0.661 69.461 68.868 -0.114 0.000 2.303 112 T HN 0.018 8.224 8.240 -0.057 0.000 0.398 113 T N -2.150 112.211 114.554 -0.321 0.000 2.934 113 T HA 0.224 4.346 4.350 -0.381 0.000 0.283 113 T C -0.084 174.529 174.700 -0.146 0.000 1.005 113 T CA -0.907 60.998 62.100 -0.324 0.000 1.041 113 T CB 1.218 69.860 68.868 -0.378 0.000 1.042 113 T HN -0.147 7.932 8.240 -0.268 0.000 0.505 114 L N -0.483 120.654 121.223 -0.143 0.000 2.464 114 L HA -0.148 4.244 4.340 0.087 0.000 0.264 114 L C -0.430 176.497 176.870 0.095 0.000 1.199 114 L CA 0.794 55.633 54.840 -0.002 0.000 0.818 114 L CB 0.178 42.089 42.059 -0.246 0.000 1.102 114 L HN 0.286 8.378 8.230 -0.229 0.000 0.473 115 I N -0.394 120.311 120.570 0.224 0.000 3.393 115 I HA 0.008 4.248 4.170 0.118 0.000 0.250 115 I C 0.014 176.264 176.117 0.222 0.000 1.122 115 I CA 0.684 62.086 61.300 0.170 0.000 1.484 115 I CB 1.705 39.772 38.000 0.112 0.000 1.468 115 I HN 0.231 8.479 8.210 0.310 0.148 0.461 116 E N -2.884 117.429 120.200 0.189 0.000 2.430 116 E HA 0.453 4.867 4.350 0.107 0.000 0.279 116 E C -2.632 173.816 176.600 -0.253 0.000 1.003 116 E CA -3.264 53.162 56.400 0.043 0.000 0.801 116 E CB 3.455 33.174 29.700 0.032 0.000 1.313 116 E HN -0.539 7.829 8.360 0.179 0.100 0.459 117 P HA 0.379 4.476 4.420 -0.965 -0.257 0.272 117 P C 0.522 177.725 177.300 -0.162 0.000 1.230 117 P CA -0.533 62.267 63.100 -0.501 0.000 0.788 117 P CB 1.223 32.802 31.700 -0.203 0.000 0.949 118 V N -5.987 113.867 119.914 -0.099 0.000 2.527 118 V HA -0.398 3.696 4.120 -0.045 0.000 0.255 118 V C 0.663 176.804 176.094 0.079 0.000 1.081 118 V CA 2.590 64.879 62.300 -0.018 0.000 1.092 118 V CB -0.308 31.464 31.823 -0.085 0.000 0.673 118 V HN -0.379 7.723 8.190 -0.147 0.000 0.470 119 S N -0.268 115.521 115.700 0.148 0.000 2.640 119 S HA 0.109 4.669 4.470 0.151 0.000 0.262 119 S C -0.530 174.104 174.600 0.058 0.000 1.232 119 S CA 0.803 59.081 58.200 0.131 0.000 0.988 119 S CB 1.052 64.325 63.200 0.122 0.000 1.034 119 S HN -0.301 8.080 8.310 0.171 0.032 0.569 120 R N 0.000 120.524 120.500 0.040 0.000 2.786 120 R HA 0.000 4.356 4.340 0.027 0.000 0.208 120 R CA 0.000 56.115 56.100 0.026 0.000 0.921 120 R CB 0.000 30.314 30.300 0.023 0.000 0.687 120 R HN 0.000 8.292 8.270 0.037 0.000 0.535