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 2kot_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 A N 1.448 124.261 122.820 -0.011 0.000 2.269 2 A HA 0.346 4.657 4.320 -0.016 0.000 0.319 2 A C -1.038 176.503 177.584 -0.072 0.000 1.110 2 A CA -0.869 51.151 52.037 -0.027 0.000 0.847 2 A CB 1.339 20.333 19.000 -0.009 0.000 1.161 2 A HN -0.126 8.016 8.150 -0.012 0.000 0.497 3 A N 0.515 123.265 122.820 -0.117 0.000 2.289 3 A HA 0.255 4.504 4.320 -0.119 0.000 0.298 3 A C -0.621 176.914 177.584 -0.082 0.000 1.208 3 A CA -0.187 51.772 52.037 -0.129 0.000 0.845 3 A CB 0.596 19.473 19.000 -0.205 0.000 1.125 3 A HN 0.061 8.132 8.150 -0.132 0.000 0.517 4 E N 4.936 125.098 120.200 -0.063 0.000 2.238 4 E HA 0.324 4.651 4.350 -0.038 0.000 0.267 4 E C -2.391 174.186 176.600 -0.037 0.000 0.887 4 E CA -3.306 53.069 56.400 -0.042 0.000 0.769 4 E CB 2.071 31.751 29.700 -0.034 0.000 1.187 4 E HN 0.268 8.587 8.360 -0.068 0.000 0.416 5 P HA -0.132 4.416 4.420 -0.020 -0.140 0.265 5 P C -1.422 175.867 177.300 -0.019 0.000 1.187 5 P CA 0.495 63.583 63.100 -0.019 0.000 0.766 5 P CB 0.234 31.927 31.700 -0.012 0.000 0.820 6 L N 1.293 122.505 121.223 -0.017 0.000 3.080 6 L HA 0.261 4.593 4.340 -0.015 0.000 0.223 6 L C -0.252 176.612 176.870 -0.010 0.000 1.949 6 L CA -1.599 53.232 54.840 -0.016 0.000 2.355 6 L CB 0.878 42.924 42.059 -0.021 0.000 2.276 6 L HN -0.230 7.991 8.230 -0.016 0.000 0.601 7 T N 0.061 114.609 114.554 -0.009 0.000 2.849 7 T HA 0.059 4.407 4.350 -0.004 0.000 0.284 7 T C 0.815 175.513 174.700 -0.002 0.000 1.004 7 T CA -0.522 61.575 62.100 -0.005 0.000 1.021 7 T CB 0.998 69.863 68.868 -0.005 0.000 1.013 7 T HN -0.211 8.022 8.240 -0.011 0.000 0.527 8 E N 3.748 123.948 120.200 0.001 0.000 2.108 8 E HA -0.400 3.953 4.350 0.005 0.000 0.203 8 E C 2.019 178.623 176.600 0.007 0.000 1.022 8 E CA 3.668 60.070 56.400 0.004 0.000 0.823 8 E CB 0.043 29.746 29.700 0.005 0.000 0.744 8 E HN 0.478 8.838 8.360 0.001 0.000 0.456 9 L N -2.966 118.261 121.223 0.006 0.000 2.072 9 L HA -0.203 4.145 4.340 0.014 0.000 0.205 9 L C 2.007 178.882 176.870 0.008 0.000 1.079 9 L CA 3.007 57.853 54.840 0.010 0.000 0.752 9 L CB -0.500 41.565 42.059 0.009 0.000 0.906 9 L HN -0.287 7.946 8.230 0.004 0.000 0.436 10 E N -1.068 119.132 120.200 0.000 0.000 2.106 10 E HA -0.334 4.012 4.350 -0.007 0.000 0.192 10 E C 2.460 179.055 176.600 -0.009 0.000 0.984 10 E CA 2.866 59.261 56.400 -0.008 0.000 0.806 10 E CB -0.413 29.278 29.700 -0.015 0.000 0.750 10 E HN 0.073 8.432 8.360 -0.001 0.000 0.458 11 E N -0.356 119.841 120.200 -0.004 0.000 2.150 11 E HA -0.310 4.034 4.350 -0.010 0.000 0.193 11 E C 2.043 178.648 176.600 0.008 0.000 0.985 11 E CA 2.615 59.013 56.400 -0.002 0.000 0.814 11 E CB -0.039 29.661 29.700 0.000 0.000 0.752 11 E HN 0.547 8.796 8.360 -0.002 0.110 0.466 12 S N -0.341 115.369 115.700 0.016 0.000 2.343 12 S HA -0.311 4.178 4.470 0.031 0.000 0.219 12 S C 2.040 176.664 174.600 0.041 0.000 1.033 12 S CA 3.938 62.156 58.200 0.029 0.000 1.014 12 S CB 0.046 63.265 63.200 0.031 0.000 0.915 12 S HN -0.710 7.608 8.310 0.013 0.000 0.435 13 I N -3.644 116.949 120.570 0.039 0.000 2.830 13 I HA -0.201 4.023 4.170 0.089 0.000 0.263 13 I C 1.005 177.136 176.117 0.024 0.000 1.230 13 I CA 2.089 63.423 61.300 0.056 0.000 1.480 13 I CB -0.575 37.458 38.000 0.056 0.000 1.095 13 I HN -0.905 7.323 8.210 0.030 0.000 0.455 14 E N 1.034 121.230 120.200 -0.007 0.000 2.076 14 E HA -0.200 4.099 4.350 -0.085 0.000 0.190 14 E C 1.877 178.460 176.600 -0.030 0.000 0.979 14 E CA 2.975 59.348 56.400 -0.045 0.000 0.807 14 E CB -0.111 29.561 29.700 -0.046 0.000 0.761 14 E HN -0.407 7.806 8.360 -0.001 0.146 0.454 15 T N 2.797 117.356 114.554 0.008 0.000 2.833 15 T HA -0.228 4.132 4.350 0.016 0.000 0.269 15 T C 2.106 176.845 174.700 0.065 0.000 1.054 15 T CA 4.458 66.576 62.100 0.030 0.000 1.135 15 T CB -0.376 68.516 68.868 0.040 0.000 0.869 15 T HN 0.044 8.292 8.240 0.014 0.000 0.466 16 V N 0.012 119.981 119.914 0.091 0.000 2.490 16 V HA -0.385 3.837 4.120 0.169 0.000 0.250 16 V C 1.199 177.408 176.094 0.191 0.000 1.061 16 V CA 3.833 66.230 62.300 0.162 0.000 1.064 16 V CB -1.151 30.792 31.823 0.200 0.000 0.670 16 V HN -0.657 7.580 8.190 0.078 0.000 0.461 17 V N -0.728 119.220 119.914 0.056 0.000 2.283 17 V HA -0.338 3.766 4.120 -0.027 0.000 0.243 17 V C 2.062 178.064 176.094 -0.153 0.000 1.039 17 V CA 3.964 66.161 62.300 -0.173 0.000 1.016 17 V CB -0.704 30.830 31.823 -0.481 0.000 0.650 17 V HN -0.679 7.403 8.190 0.016 0.117 0.449 18 T N -2.647 111.856 114.554 -0.086 0.000 2.881 18 T HA -0.379 3.958 4.350 -0.020 0.000 0.270 18 T C 1.308 176.078 174.700 0.116 0.000 1.068 18 T CA 4.352 66.452 62.100 0.001 0.000 1.131 18 T CB -0.344 68.517 68.868 -0.011 0.000 0.871 18 T HN -0.550 7.639 8.240 -0.085 0.000 0.479 19 T N 1.737 116.395 114.554 0.172 0.000 2.770 19 T HA -0.201 4.264 4.350 0.191 0.000 0.263 19 T C 1.087 176.019 174.700 0.386 0.000 1.039 19 T CA 3.310 65.554 62.100 0.240 0.000 1.142 19 T CB 0.094 69.098 68.868 0.227 0.000 0.868 19 T HN -0.643 7.659 8.240 0.152 0.029 0.435 20 F N 1.074 121.198 119.950 0.290 0.000 2.698 20 F HA -0.001 4.774 4.527 0.414 0.000 0.295 20 F C 0.167 176.198 175.800 0.384 0.000 1.124 20 F CA 0.090 58.301 58.000 0.353 0.000 1.426 20 F CB 0.962 40.130 39.000 0.280 0.000 1.120 20 F HN -0.850 7.756 8.300 0.510 0.000 0.583 21 F N -0.801 119.170 119.950 0.035 0.000 2.333 21 F HA -0.334 4.102 4.527 -0.151 0.000 0.300 21 F C 1.710 177.409 175.800 -0.169 0.000 1.083 21 F CA 2.147 60.095 58.000 -0.085 0.000 1.395 21 F CB -0.586 38.410 39.000 -0.006 0.000 1.056 21 F HN -0.239 8.397 8.300 0.560 0.000 0.529 22 T N 1.435 115.963 114.554 -0.044 0.000 2.833 22 T HA -0.391 3.836 4.350 -0.206 0.000 0.269 22 T C 1.132 175.519 174.700 -0.522 0.000 1.054 22 T CA 4.289 66.206 62.100 -0.306 0.000 1.135 22 T CB -0.445 68.150 68.868 -0.454 0.000 0.869 22 T HN -0.143 8.100 8.240 0.066 0.036 0.466 23 F N -1.155 118.657 119.950 -0.230 0.000 2.622 23 F HA -0.025 4.403 4.527 -0.165 0.000 0.288 23 F C 1.890 177.446 175.800 -0.407 0.000 1.120 23 F CA 1.330 59.163 58.000 -0.279 0.000 1.423 23 F CB -0.445 38.406 39.000 -0.247 0.000 1.127 23 F HN -0.702 7.472 8.300 -0.173 0.023 0.588 24 A N 0.150 122.679 122.820 -0.484 0.000 2.066 24 A HA -0.002 4.074 4.320 -0.407 0.000 0.218 24 A C 1.522 178.901 177.584 -0.341 0.000 1.157 24 A CA 2.014 53.751 52.037 -0.501 0.000 0.670 24 A CB -0.402 18.178 19.000 -0.700 0.000 0.804 24 A HN -0.175 7.557 8.150 -0.567 0.079 0.453 25 R N -2.599 117.726 120.500 -0.292 0.000 2.127 25 R HA -0.386 3.816 4.340 -0.230 0.000 0.238 25 R C 1.558 177.776 176.300 -0.137 0.000 1.134 25 R CA 2.798 58.776 56.100 -0.203 0.000 0.975 25 R CB -1.151 29.061 30.300 -0.146 0.000 0.865 25 R HN -0.415 7.648 8.270 -0.293 0.031 0.447 26 Q N -1.430 118.300 119.800 -0.116 0.000 2.181 26 Q HA -0.245 4.058 4.340 -0.062 0.000 0.205 26 Q C 0.527 176.491 176.000 -0.060 0.000 0.980 26 Q CA 1.866 57.628 55.803 -0.069 0.000 0.862 26 Q CB 0.122 28.837 28.738 -0.038 0.000 0.905 26 Q HN -0.389 7.776 8.270 -0.133 0.026 0.429 27 E N -1.066 119.089 120.200 -0.075 0.000 2.359 27 E HA 0.121 4.448 4.350 -0.037 0.000 0.255 27 E C -0.014 176.546 176.600 -0.066 0.000 1.191 27 E CA -0.728 55.638 56.400 -0.057 0.000 0.952 27 E CB 1.245 30.916 29.700 -0.048 0.000 1.152 27 E HN -0.862 7.416 8.360 -0.103 0.019 0.496 28 G N -2.179 106.593 108.800 -0.047 0.000 2.414 28 G HA2 -0.233 3.703 3.960 -0.040 0.000 0.236 28 G HA3 -0.233 3.709 3.960 -0.030 0.000 0.236 28 G C -1.161 173.703 174.900 -0.059 0.000 1.293 28 G CA -0.077 44.997 45.100 -0.043 0.000 0.869 28 G HN 0.201 8.471 8.290 -0.034 0.000 0.556 29 R N -0.028 120.441 120.500 -0.052 0.000 1.558 29 R HA -0.350 3.968 4.340 -0.038 0.000 0.397 29 R C -0.896 175.340 176.300 -0.107 0.000 1.289 29 R CA 0.394 56.461 56.100 -0.055 0.000 1.129 29 R CB 0.203 30.483 30.300 -0.033 0.000 3.317 29 R HN 0.171 8.417 8.270 -0.041 0.000 0.487 30 K N -0.074 120.268 120.400 -0.097 0.000 2.057 30 K HA -0.246 3.935 4.320 -0.232 0.000 0.207 30 K C 0.302 176.726 176.600 -0.293 0.000 1.049 30 K CA 2.176 58.365 56.287 -0.164 0.000 0.931 30 K CB 0.110 32.586 32.500 -0.040 0.000 0.714 30 K HN 0.211 8.429 8.250 -0.053 0.000 0.440 31 D N -4.114 116.252 120.400 -0.057 0.000 2.224 31 D HA -0.136 4.725 4.640 0.368 0.000 0.205 31 D C 0.461 176.769 176.300 0.012 0.000 0.965 31 D CA 1.659 55.726 54.000 0.112 0.000 0.852 31 D CB -0.052 40.859 40.800 0.186 0.000 0.947 31 D HN -0.238 8.129 8.370 -0.005 0.000 0.494 32 S N -1.659 113.993 115.700 -0.080 0.000 2.584 32 S HA -0.134 4.348 4.470 0.020 0.000 0.273 32 S C -0.923 173.575 174.600 -0.171 0.000 1.311 32 S CA 0.172 58.333 58.200 -0.064 0.000 1.034 32 S CB 0.765 63.942 63.200 -0.039 0.000 0.939 32 S HN -0.582 7.548 8.310 -0.088 0.127 0.513 33 L N 4.444 125.594 121.223 -0.122 0.000 2.344 33 L HA 0.309 4.563 4.340 -0.144 0.000 0.272 33 L C -0.514 176.331 176.870 -0.042 0.000 1.035 33 L CA -0.988 53.792 54.840 -0.100 0.000 0.807 33 L CB 2.674 44.652 42.059 -0.134 0.000 1.237 33 L HN 0.595 8.657 8.230 -0.089 0.115 0.442 34 S N -0.757 114.979 115.700 0.060 0.000 2.593 34 S HA -0.048 4.452 4.470 0.049 0.000 0.269 34 S C 1.249 175.992 174.600 0.238 0.000 1.334 34 S CA -0.327 57.939 58.200 0.110 0.000 1.015 34 S CB 1.013 64.283 63.200 0.117 0.000 0.912 34 S HN 0.181 8.544 8.310 0.087 0.000 0.541 35 V N 3.778 123.827 119.914 0.226 0.000 3.235 35 V HA -0.110 4.328 4.120 0.530 0.000 0.259 35 V C -0.072 176.248 176.094 0.376 0.000 1.133 35 V CA 1.100 63.627 62.300 0.378 0.000 1.128 35 V CB -0.137 31.809 31.823 0.206 0.000 0.757 35 V HN 0.711 8.986 8.190 0.142 0.000 0.469 36 N N -1.438 117.388 118.700 0.210 0.000 2.499 36 N HA -0.035 4.720 4.740 0.025 0.000 0.182 36 N C 1.021 176.569 175.510 0.062 0.000 1.034 36 N CA 2.116 55.216 53.050 0.083 0.000 0.882 36 N CB 1.423 39.943 38.487 0.056 0.000 1.125 36 N HN -0.691 7.805 8.380 0.193 0.000 0.436 37 E N -0.013 120.289 120.200 0.170 0.000 2.106 37 E HA -0.297 4.304 4.350 0.120 -0.178 0.192 37 E C 1.894 178.656 176.600 0.269 0.000 0.984 37 E CA 2.399 58.939 56.400 0.233 0.000 0.806 37 E CB 0.144 30.030 29.700 0.310 0.000 0.750 37 E HN -0.596 7.882 8.360 0.197 0.000 0.458 38 F N -1.496 118.539 119.950 0.141 0.000 2.186 38 F HA -0.288 3.899 4.527 -0.566 0.000 0.299 38 F C 1.135 176.867 175.800 -0.115 0.000 1.090 38 F CA 2.800 60.703 58.000 -0.161 0.000 1.307 38 F CB -0.342 38.573 39.000 -0.142 0.000 1.019 38 F HN -0.839 7.786 8.300 0.541 0.000 0.489 39 K N 0.246 120.049 120.400 -0.995 0.000 2.097 39 K HA -0.394 3.304 4.320 -1.036 0.000 0.206 39 K C 2.203 178.576 176.600 -0.378 0.000 1.049 39 K CA 3.208 58.994 56.287 -0.835 0.000 0.933 39 K CB -0.471 31.656 32.500 -0.621 0.000 0.717 39 K HN -0.018 7.781 8.250 -0.752 0.000 0.442 40 E N -1.724 118.335 120.200 -0.236 0.000 2.208 40 E HA -0.282 3.983 4.350 -0.141 0.000 0.193 40 E C 2.094 178.610 176.600 -0.140 0.000 0.988 40 E CA 2.263 58.577 56.400 -0.145 0.000 0.828 40 E CB -0.125 29.525 29.700 -0.084 0.000 0.763 40 E HN -0.704 7.444 8.360 -0.205 0.089 0.478 41 L N -1.029 120.089 121.223 -0.175 0.000 2.083 41 L HA -0.237 4.029 4.340 -0.123 0.000 0.209 41 L C 1.362 178.149 176.870 -0.138 0.000 1.083 41 L CA 2.873 57.605 54.840 -0.180 0.000 0.752 41 L CB 0.190 42.020 42.059 -0.381 0.000 0.899 41 L HN -0.529 7.454 8.230 -0.203 0.125 0.433 42 V N -2.029 117.789 119.914 -0.159 0.000 2.548 42 V HA -0.341 3.731 4.120 -0.080 0.000 0.249 42 V C 0.860 176.887 176.094 -0.112 0.000 1.055 42 V CA 4.032 66.261 62.300 -0.118 0.000 1.065 42 V CB -0.229 31.516 31.823 -0.130 0.000 0.681 42 V HN -0.669 7.390 8.190 -0.219 0.000 0.462 43 T N -1.831 112.649 114.554 -0.125 0.000 3.273 43 T HA 0.101 4.386 4.350 -0.108 0.000 0.254 43 T C -0.572 174.076 174.700 -0.088 0.000 1.002 43 T CA 1.021 63.056 62.100 -0.108 0.000 0.913 43 T CB -0.855 67.948 68.868 -0.110 0.000 1.056 43 T HN -0.673 7.381 8.240 -0.147 0.098 0.576 44 Q N -0.111 119.644 119.800 -0.075 0.000 2.399 44 Q HA 0.089 4.401 4.340 -0.047 0.000 0.181 44 Q C -0.212 175.776 176.000 -0.020 0.000 0.699 44 Q CA 1.032 56.805 55.803 -0.051 0.000 0.910 44 Q CB 1.667 30.370 28.738 -0.059 0.000 1.256 44 Q HN -0.516 7.622 8.270 -0.078 0.086 0.414 45 Q N -1.260 118.529 119.800 -0.018 0.000 2.246 45 Q HA 0.112 4.476 4.340 0.040 0.000 0.222 45 Q C 0.021 176.041 176.000 0.035 0.000 0.851 45 Q CA 0.535 56.350 55.803 0.020 0.000 0.945 45 Q CB 2.430 31.182 28.738 0.023 0.000 1.122 45 Q HN -0.396 7.848 8.270 -0.043 0.000 0.508 46 L N -0.565 120.662 121.223 0.006 0.000 3.313 46 L HA 0.587 4.961 4.340 0.058 0.000 0.320 46 L C -2.409 174.453 176.870 -0.013 0.000 1.304 46 L CA -2.276 52.575 54.840 0.018 0.000 0.920 46 L CB 1.544 43.605 42.059 0.002 0.000 1.357 46 L HN -0.461 7.753 8.230 -0.026 0.000 0.602 47 P HA 0.201 4.641 4.420 -0.123 -0.094 0.221 47 P C 0.660 177.848 177.300 -0.187 0.000 1.155 47 P CA 1.661 64.665 63.100 -0.159 0.000 0.812 47 P CB 0.324 31.869 31.700 -0.259 0.000 0.801 48 H N -1.961 117.099 119.070 -0.017 0.000 2.428 48 H HA -0.186 4.362 4.556 -0.014 0.000 0.296 48 H C 0.935 176.256 175.328 -0.013 0.000 1.062 48 H CA 2.554 58.594 56.048 -0.013 0.000 1.350 48 H CB -0.725 29.033 29.762 -0.008 0.000 1.403 48 H HN -0.156 8.132 8.280 0.013 0.000 0.533 49 L N -2.423 118.856 121.223 0.094 0.000 2.023 49 L HA -0.164 4.207 4.340 0.052 0.000 0.205 49 L C -0.015 176.863 176.870 0.012 0.000 1.073 49 L CA 1.577 56.445 54.840 0.047 0.000 0.745 49 L CB 0.540 42.621 42.059 0.037 0.000 0.900 49 L HN -0.418 7.871 8.230 0.099 0.000 0.435 50 L N -2.276 118.942 121.223 -0.008 0.000 2.270 50 L HA 0.113 4.440 4.340 -0.022 0.000 0.286 50 L C 0.016 176.863 176.870 -0.037 0.000 1.059 50 L CA -0.924 53.901 54.840 -0.025 0.000 0.839 50 L CB -0.808 41.232 42.059 -0.032 0.000 1.221 50 L HN -0.824 7.401 8.230 -0.009 0.000 0.431 51 K N 2.400 122.782 120.400 -0.030 0.000 2.152 51 K HA -0.294 4.001 4.320 -0.043 0.000 0.206 51 K C 0.245 176.818 176.600 -0.044 0.000 1.048 51 K CA 2.269 58.534 56.287 -0.035 0.000 0.933 51 K CB 0.031 32.517 32.500 -0.023 0.000 0.721 51 K HN -0.137 8.100 8.250 -0.021 0.000 0.447 52 D N -1.080 119.295 120.400 -0.041 0.000 2.522 52 D HA 0.097 4.711 4.640 -0.043 0.000 0.218 52 D C 0.091 176.360 176.300 -0.053 0.000 1.149 52 D CA -0.948 53.026 54.000 -0.043 0.000 0.981 52 D CB -0.986 39.793 40.800 -0.035 0.000 1.041 52 D HN -0.519 7.806 8.370 -0.037 0.023 0.518 53 V N 0.250 120.125 119.914 -0.064 0.000 2.725 53 V HA -0.031 4.039 4.120 -0.083 0.000 0.247 53 V C 1.010 177.058 176.094 -0.076 0.000 1.058 53 V CA 1.333 63.586 62.300 -0.079 0.000 1.080 53 V CB 0.373 32.141 31.823 -0.092 0.000 0.713 53 V HN -0.711 7.441 8.190 -0.063 0.000 0.465 54 G N -0.486 108.277 108.800 -0.062 0.000 2.424 54 G HA2 -0.229 3.695 3.960 -0.060 0.000 0.214 54 G HA3 -0.229 3.702 3.960 -0.047 0.000 0.214 54 G C 0.131 175.002 174.900 -0.049 0.000 1.202 54 G CA 0.724 45.791 45.100 -0.055 0.000 0.793 54 G HN 0.044 8.300 8.290 -0.057 0.000 0.534 55 S N 2.149 117.824 115.700 -0.041 0.000 4.120 55 S HA 0.052 4.504 4.470 -0.030 0.000 0.196 55 S C 0.551 175.132 174.600 -0.031 0.000 1.447 55 S CA -1.794 56.386 58.200 -0.032 0.000 0.939 55 S CB -0.834 62.351 63.200 -0.025 0.000 1.496 55 S HN -0.098 8.188 8.310 -0.040 0.000 0.460 56 L N 5.276 126.475 121.223 -0.041 0.000 2.313 56 L HA -0.035 4.286 4.340 -0.030 0.000 0.214 56 L C 0.322 177.195 176.870 0.005 0.000 1.119 56 L CA 1.383 56.202 54.840 -0.036 0.000 0.809 56 L CB 0.090 42.093 42.059 -0.095 0.000 0.933 56 L HN -0.587 7.561 8.230 -0.051 0.052 0.449 57 D N -2.407 117.995 120.400 0.003 0.000 2.221 57 D HA -0.419 4.249 4.640 0.046 0.000 0.204 57 D C 1.663 177.975 176.300 0.021 0.000 0.982 57 D CA 3.153 57.166 54.000 0.022 0.000 0.857 57 D CB -0.710 40.096 40.800 0.011 0.000 0.934 57 D HN 0.299 8.628 8.370 -0.012 0.034 0.475 58 E N -1.642 118.562 120.200 0.006 0.000 2.118 58 E HA -0.369 3.979 4.350 -0.004 0.000 0.195 58 E C 0.873 177.472 176.600 -0.001 0.000 0.992 58 E CA 2.427 58.825 56.400 -0.003 0.000 0.804 58 E CB 0.002 29.695 29.700 -0.013 0.000 0.741 58 E HN -0.582 7.746 8.360 -0.001 0.032 0.458 59 K N -4.313 116.095 120.400 0.013 0.000 2.202 59 K HA 0.022 4.331 4.320 -0.019 0.000 0.201 59 K C 2.045 178.677 176.600 0.053 0.000 1.051 59 K CA 1.068 57.363 56.287 0.013 0.000 0.977 59 K CB 0.278 32.786 32.500 0.014 0.000 0.792 59 K HN -0.671 7.581 8.250 0.020 0.010 0.469 60 M N 1.010 120.680 119.600 0.118 0.000 2.108 60 M HA -0.495 4.147 4.480 0.269 0.000 0.257 60 M C 1.339 177.691 176.300 0.086 0.000 1.071 60 M CA 4.105 59.513 55.300 0.181 0.000 1.093 60 M CB 0.164 32.888 32.600 0.208 0.000 1.345 60 M HN 0.080 8.433 8.290 0.106 0.000 0.403 61 K N -3.478 116.952 120.400 0.050 0.000 2.097 61 K HA -0.227 4.113 4.320 0.033 0.000 0.205 61 K C 2.341 178.946 176.600 0.008 0.000 1.050 61 K CA 2.217 58.520 56.287 0.027 0.000 0.938 61 K CB -0.727 31.784 32.500 0.017 0.000 0.718 61 K HN -0.511 7.768 8.250 0.047 0.000 0.442 62 S N -1.207 114.489 115.700 -0.006 0.000 2.428 62 S HA -0.223 4.230 4.470 -0.028 0.000 0.230 62 S C 1.075 175.651 174.600 -0.040 0.000 1.014 62 S CA 2.170 60.350 58.200 -0.033 0.000 0.957 62 S CB -0.088 63.076 63.200 -0.060 0.000 0.784 62 S HN -0.715 7.500 8.310 -0.000 0.094 0.499 63 L N -0.478 120.725 121.223 -0.032 0.000 1.982 63 L HA -0.113 4.348 4.340 -0.062 -0.158 0.206 63 L C 1.092 177.950 176.870 -0.019 0.000 1.078 63 L CA 1.767 56.578 54.840 -0.048 0.000 0.749 63 L CB 0.762 42.769 42.059 -0.086 0.000 0.894 63 L HN -0.594 7.497 8.230 -0.011 0.132 0.436 64 D N -2.000 118.392 120.400 -0.014 0.000 2.545 64 D HA -0.094 4.546 4.640 0.001 0.000 0.227 64 D C 0.191 176.500 176.300 0.015 0.000 1.150 64 D CA 0.140 54.141 54.000 0.002 0.000 1.046 64 D CB -1.094 39.710 40.800 0.007 0.000 1.098 64 D HN -0.649 7.715 8.370 -0.009 0.000 0.502 65 V N 3.461 123.388 119.914 0.022 0.000 2.788 65 V HA -0.162 3.969 4.120 0.019 0.000 0.251 65 V C 0.512 176.623 176.094 0.028 0.000 1.068 65 V CA 1.620 63.935 62.300 0.025 0.000 1.090 65 V CB 0.335 32.178 31.823 0.034 0.000 0.710 65 V HN -0.318 7.852 8.190 0.027 0.035 0.467 66 N N -0.382 118.337 118.700 0.031 0.000 2.331 66 N HA -0.119 4.638 4.740 0.029 0.000 0.180 66 N C -1.234 174.290 175.510 0.022 0.000 1.019 66 N CA 0.527 53.594 53.050 0.028 0.000 0.881 66 N CB -0.089 38.416 38.487 0.031 0.000 0.972 66 N HN 0.188 8.589 8.380 0.034 0.000 0.435 67 Q N -4.287 115.526 119.800 0.021 0.000 2.430 67 Q HA -0.334 4.229 4.340 0.020 -0.211 0.333 67 Q C -1.219 174.791 176.000 0.017 0.000 1.447 67 Q CA 0.610 56.424 55.803 0.019 0.000 0.852 67 Q CB -2.328 26.420 28.738 0.018 0.000 1.101 67 Q HN -0.102 8.156 8.270 0.021 0.024 0.345 68 D N 0.286 120.696 120.400 0.017 0.000 2.602 68 D HA 0.092 4.740 4.640 0.014 0.000 0.265 68 D C -0.346 175.962 176.300 0.014 0.000 1.454 68 D CA -0.025 53.983 54.000 0.015 0.000 0.795 68 D CB 0.943 41.752 40.800 0.014 0.000 1.140 68 D HN -0.423 8.283 8.370 0.017 -0.326 0.486 69 S N -3.038 112.673 115.700 0.018 0.000 3.521 69 S HA -0.448 4.041 4.470 0.032 0.000 0.328 69 S C -1.638 172.972 174.600 0.017 0.000 1.165 69 S CA 2.282 60.496 58.200 0.023 0.000 0.941 69 S CB -0.958 62.256 63.200 0.023 0.000 0.951 69 S HN -0.018 8.438 8.310 0.020 -0.134 0.539 70 E N -1.886 118.318 120.200 0.006 0.000 2.274 70 E HA 0.217 4.561 4.350 -0.010 0.000 0.269 70 E C -1.377 175.209 176.600 -0.023 0.000 0.891 70 E CA -0.856 55.539 56.400 -0.008 0.000 0.784 70 E CB 3.215 32.912 29.700 -0.006 0.000 1.225 70 E HN -0.712 7.616 8.360 0.007 0.036 0.412 71 L N 5.947 127.132 121.223 -0.063 0.000 2.352 71 L HA 0.255 4.561 4.340 -0.057 0.000 0.272 71 L C -0.675 176.171 176.870 -0.041 0.000 1.109 71 L CA -0.990 53.793 54.840 -0.096 0.000 0.952 71 L CB -0.771 41.121 42.059 -0.278 0.000 1.314 71 L HN 0.424 8.613 8.230 -0.069 0.000 0.427 72 K N 3.768 124.185 120.400 0.029 0.000 2.156 72 K HA -0.194 4.181 4.320 0.092 0.000 0.242 72 K C 0.357 177.067 176.600 0.185 0.000 1.033 72 K CA 0.454 56.801 56.287 0.101 0.000 0.878 72 K CB 1.127 33.688 32.500 0.102 0.000 1.057 72 K HN -0.275 8.127 8.250 0.027 -0.135 0.505 73 F N 1.025 121.071 119.950 0.159 0.000 2.365 73 F HA -0.239 4.490 4.527 0.337 0.000 0.300 73 F C 1.174 177.107 175.800 0.222 0.000 1.090 73 F CA 3.556 61.697 58.000 0.236 0.000 1.408 73 F CB 0.134 39.261 39.000 0.211 0.000 1.060 73 F HN 0.449 8.981 8.300 0.386 0.000 0.534 74 N N -1.708 117.165 118.700 0.288 0.000 2.270 74 N HA -0.229 4.637 4.740 0.210 0.000 0.181 74 N C 1.158 176.841 175.510 0.288 0.000 1.016 74 N CA 2.935 56.124 53.050 0.231 0.000 0.870 74 N CB -0.684 37.879 38.487 0.127 0.000 0.979 74 N HN 0.018 8.525 8.380 0.258 0.028 0.431 75 E N -0.913 119.396 120.200 0.182 0.000 2.060 75 E HA -0.154 4.314 4.350 0.127 -0.042 0.189 75 E C 1.618 178.260 176.600 0.069 0.000 0.974 75 E CA 2.401 58.869 56.400 0.113 0.000 0.808 75 E CB 0.216 29.947 29.700 0.053 0.000 0.768 75 E HN -0.830 7.524 8.360 0.161 0.102 0.453 76 Y N 0.298 120.524 120.300 -0.124 0.000 2.497 76 Y HA -0.284 4.095 4.550 -0.285 0.000 0.292 76 Y C 1.081 176.849 175.900 -0.221 0.000 1.137 76 Y CA 1.812 59.756 58.100 -0.261 0.000 1.285 76 Y CB 0.116 38.356 38.460 -0.367 0.000 0.991 76 Y HN 0.424 8.669 8.280 0.131 0.114 0.556 77 W N 0.096 121.213 121.300 -0.305 0.000 2.331 77 W HA -0.442 4.017 4.660 -0.335 0.000 0.291 77 W C 1.196 177.579 176.519 -0.226 0.000 1.214 77 W CA 3.070 60.268 57.345 -0.245 0.000 1.228 77 W CB -0.299 29.137 29.460 -0.040 0.000 1.135 77 W HN -0.427 7.804 8.180 0.168 0.050 0.537 78 R N -4.306 115.952 120.500 -0.402 0.000 2.120 78 R HA -0.318 3.582 4.340 -0.733 0.000 0.234 78 R C 2.424 178.485 176.300 -0.398 0.000 1.123 78 R CA 2.384 58.182 56.100 -0.502 0.000 0.975 78 R CB -0.577 29.520 30.300 -0.339 0.000 0.866 78 R HN -0.756 7.370 8.270 -0.204 0.021 0.446 79 L N 0.079 121.037 121.223 -0.442 0.000 2.209 79 L HA -0.110 4.063 4.340 -0.278 0.000 0.207 79 L C 1.595 178.210 176.870 -0.426 0.000 1.094 79 L CA 2.285 56.866 54.840 -0.431 0.000 0.790 79 L CB 0.018 41.763 42.059 -0.524 0.000 0.932 79 L HN -0.347 7.458 8.230 -0.504 0.123 0.447 80 I N -1.492 118.785 120.570 -0.489 0.000 2.286 80 I HA -0.472 3.563 4.170 -0.226 0.000 0.248 80 I C 1.846 177.889 176.117 -0.124 0.000 1.115 80 I CA 2.153 63.306 61.300 -0.246 0.000 1.392 80 I CB -1.580 36.362 38.000 -0.096 0.000 1.065 80 I HN -0.495 7.270 8.210 -0.602 0.084 0.418 81 G N -1.474 107.221 108.800 -0.176 0.000 2.402 81 G HA2 -0.294 3.631 3.960 -0.059 0.000 0.216 81 G HA3 -0.294 3.540 3.960 -0.211 0.000 0.216 81 G C 1.274 176.100 174.900 -0.124 0.000 1.162 81 G CA 1.870 46.886 45.100 -0.140 0.000 0.777 81 G HN -0.327 7.800 8.290 -0.272 0.000 0.539 82 E N 1.459 121.565 120.200 -0.157 0.000 2.274 82 E HA -0.160 4.131 4.350 -0.097 0.000 0.194 82 E C 2.254 178.805 176.600 -0.082 0.000 0.996 82 E CA 1.558 57.889 56.400 -0.115 0.000 0.840 82 E CB -0.524 29.102 29.700 -0.123 0.000 0.772 82 E HN -0.689 7.472 8.360 -0.211 0.073 0.491 83 L N -0.384 120.786 121.223 -0.088 0.000 2.005 83 L HA -0.311 4.005 4.340 -0.040 0.000 0.207 83 L C 0.761 177.619 176.870 -0.021 0.000 1.072 83 L CA 2.788 57.599 54.840 -0.049 0.000 0.744 83 L CB -0.049 41.982 42.059 -0.047 0.000 0.895 83 L HN 0.051 8.073 8.230 -0.123 0.134 0.433 84 A N -4.835 117.975 122.820 -0.017 0.000 2.119 84 A HA -0.136 4.188 4.320 0.008 0.000 0.216 84 A C 1.229 178.808 177.584 -0.008 0.000 1.152 84 A CA 1.990 54.026 52.037 -0.000 0.000 0.708 84 A CB 0.001 19.009 19.000 0.014 0.000 0.805 84 A HN -0.691 7.443 8.150 -0.027 0.000 0.460 85 K N -2.026 118.360 120.400 -0.023 0.000 2.137 85 K HA -0.163 4.147 4.320 -0.017 0.000 0.202 85 K C 0.844 177.431 176.600 -0.021 0.000 1.052 85 K CA 2.394 58.666 56.287 -0.025 0.000 0.961 85 K CB 0.434 32.910 32.500 -0.041 0.000 0.741 85 K HN -0.549 7.544 8.250 -0.035 0.136 0.452 86 E N -1.646 118.539 120.200 -0.024 0.000 2.304 86 E HA 0.084 4.424 4.350 -0.017 0.000 0.212 86 E C -1.255 175.342 176.600 -0.005 0.000 1.185 86 E CA -0.132 56.258 56.400 -0.017 0.000 1.326 86 E CB -0.940 28.746 29.700 -0.024 0.000 1.283 86 E HN -0.383 7.959 8.360 -0.030 0.000 0.440 87 I N -2.618 117.951 120.570 -0.001 0.000 3.812 87 I HA 0.050 4.227 4.170 0.011 0.000 0.292 87 I C 0.164 176.284 176.117 0.005 0.000 1.206 87 I CA 0.903 62.207 61.300 0.006 0.000 1.370 87 I CB 1.299 39.304 38.000 0.009 0.000 1.328 87 I HN -0.368 7.745 8.210 -0.005 0.094 0.453 88 R N 0.885 121.386 120.500 0.002 0.000 2.167 88 R HA 0.079 4.421 4.340 0.003 0.000 0.201 88 R C 0.139 176.438 176.300 -0.001 0.000 1.024 88 R CA 1.265 57.366 56.100 0.002 0.000 1.053 88 R CB 0.935 31.236 30.300 0.002 0.000 0.987 88 R HN -0.005 8.265 8.270 0.000 0.000 0.493 89 K N -0.599 119.799 120.400 -0.004 0.000 3.045 89 K HA 0.435 4.752 4.320 -0.004 0.000 0.211 89 K C 0.276 176.871 176.600 -0.008 0.000 1.141 89 K CA -0.913 55.370 56.287 -0.006 0.000 1.036 89 K CB 0.212 32.707 32.500 -0.007 0.000 0.851 89 K HN -0.644 7.604 8.250 -0.005 0.000 0.462 90 K N -1.555 118.841 120.400 -0.006 0.000 2.057 90 K HA -0.254 4.234 4.320 -0.013 -0.176 0.207 90 K C 0.218 176.812 176.600 -0.009 0.000 1.049 90 K CA 1.902 58.184 56.287 -0.008 0.000 0.931 90 K CB 0.066 32.564 32.500 -0.003 0.000 0.714 90 K HN -0.224 8.024 8.250 -0.003 0.000 0.440 91 K N -1.293 119.103 120.400 -0.006 0.000 2.682 91 K HA 0.194 4.509 4.320 -0.009 0.000 0.189 91 K C -1.204 175.392 176.600 -0.006 0.000 1.062 91 K CA -1.080 55.202 56.287 -0.007 0.000 0.997 91 K CB -0.281 32.216 32.500 -0.005 0.000 1.405 91 K HN -0.186 8.061 8.250 -0.004 0.000 0.588 92 D N 2.423 122.818 120.400 -0.008 0.000 2.600 92 D HA -0.069 4.568 4.640 -0.005 0.000 0.226 92 D C -1.030 175.266 176.300 -0.007 0.000 1.119 92 D CA 0.988 54.984 54.000 -0.007 0.000 1.051 92 D CB -1.708 39.087 40.800 -0.008 0.000 1.106 92 D HN 0.344 8.709 8.370 -0.009 0.000 0.491 93 L N 1.094 122.314 121.223 -0.006 0.000 1.645 93 L HA 0.057 4.394 4.340 -0.005 0.000 0.177 93 L C 0.179 177.047 176.870 -0.004 0.000 1.266 93 L CA 1.627 56.464 54.840 -0.005 0.000 1.244 93 L CB 1.511 43.566 42.059 -0.007 0.000 2.568 93 L HN 0.014 8.192 8.230 -0.005 0.049 0.502 94 K N -0.076 120.322 120.400 -0.004 0.000 2.190 94 K HA 0.191 4.509 4.320 -0.003 0.000 0.202 94 K C 0.541 177.140 176.600 -0.002 0.000 1.045 94 K CA 0.849 57.134 56.287 -0.003 0.000 0.976 94 K CB 1.564 34.062 32.500 -0.003 0.000 0.849 94 K HN -0.036 8.211 8.250 -0.005 0.000 0.468 95 I N -1.251 119.318 120.570 -0.002 0.000 2.436 95 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 95 I C -1.320 174.796 176.117 -0.001 0.000 1.010 95 I CA -0.832 60.468 61.300 -0.000 0.000 1.098 95 I CB 1.378 39.379 38.000 0.001 0.000 1.266 95 I HN -0.729 7.480 8.210 -0.002 0.000 0.434 96 R N 3.144 123.644 120.500 -0.001 0.000 2.698 96 R HA 0.255 4.594 4.340 -0.001 0.000 0.422 96 R C -1.280 175.020 176.300 -0.000 0.000 1.073 96 R CA -0.441 55.659 56.100 -0.001 0.000 1.054 96 R CB 0.274 30.573 30.300 -0.002 0.000 1.373 96 R HN 0.384 8.654 8.270 -0.000 0.000 0.593 97 K N -0.386 120.015 120.400 0.000 0.000 2.670 97 K HA 0.337 4.657 4.320 0.000 0.000 0.274 97 K C -1.848 174.753 176.600 0.001 0.000 1.068 97 K CA -0.890 55.397 56.287 0.000 0.000 0.967 97 K CB 1.941 34.441 32.500 0.000 0.000 1.297 97 K HN -0.127 8.124 8.250 0.001 0.000 0.477 98 K N 0.000 120.400 120.400 0.001 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.287 56.287 0.000 0.000 0.838 98 K CB 0.000 32.501 32.500 0.002 0.000 1.064 98 K HN 0.000 8.250 8.250 0.001 0.000 0.543